smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCC[C@@H]1C(=O)NC(=O)N(C2CCC(OC(=O)c3ccccc3)CC2)C1=O	5514835	BOCFDPNAAMHRMT-OFLPRAFFSA-N	386.448	3.039	0	30	GGAC	
CC(C)(C)OC(=O)N1CCC([C@@H](O)c2cn(C(=O)OC(C)(C)C)cn2)CC1	34554800	UDGYTBIHNVKMNB-OAHLLOKOSA-N	381.473	3.347	0	30	GGAC	
Cn1cncc1[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	230215131	JXOKXARHSXMPRG-IBGZPJMESA-N	377.400	3.085	0	30	GGAC	
O=C(O)C1=NO[C@@]2(CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)C1	725240475	IRLFWCNTBSIQJF-QFIPXVFZSA-N	392.411	3.241	0	30	GGAC	
CCC[C@H](N)[C@@H](O)[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)C(O)=S	90414773	UIURKPDSKXKLAW-XUVXKRRUSA-N	399.512	3.332	0	30	GGAC	
O=S(=O)(N=c1c2ccccc2nc(O)n1-c1ccccc1)c1ccccc1	253498047	QTNZCPJNBITRIJ-UHFFFAOYSA-N	377.425	3.021	0	30	GGAC	
C[C@H]1CN(Cc2ccccc2)C[C@H]1c1nc(O)c2cnn(C3CCOCC3)c2n1	257353559	RVEJWGYZBXCGGM-HNAYVOBHSA-N	393.491	3.119	0	30	GGAC	
COC(=O)C1=C(Nc2ccccc2NC(=O)c2ccccc2C(=O)O)CSC1	1032502	HSJSHDCXJDEMFE-UHFFFAOYSA-N	398.440	3.223	0	30	GGAC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=O)NCCCN(C)C	2151369	FMBUHCSXBSSMPL-UHFFFAOYSA-N	399.278	3.348	0	30	GGAC	
O=C(NCc1ccc(S(=O)(=O)NCc2ccccc2)s1)c1ccccc1	1040326	YFXSHFCIDYTLBA-UHFFFAOYSA-N	386.498	3.157	0	30	GGAC	
COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1nn(-c3ccccc3)nc1C)CC2	1032984	LIHFMUDPMNDPBC-OAHLLOKOSA-N	392.459	3.352	0	30	GGAC	
O=C(O)[C@@H]1C[C@@H]2OCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21	669385032	USVJPYZNQMRIQS-UFYCRDLUSA-N	379.412	3.252	0	30	GGAC	
O=C(NC1CC1)c1cn(-c2cccc(Br)c2)c2ncccc2c1=O	116538755	HLOSYCLKNLQVMN-UHFFFAOYSA-N	384.233	3.040	0	30	GGAC	
c1ccc(CCN[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	195783930	QMAKNIPNYWSYCR-UHFFFAOYSA-N	379.579	3.486	0	30	GGAC	
NS(=O)(=O)c1cccc(NC(=O)c2cccnc2Sc2ccccc2)c1	4325282	BLFQEFXFMGFFRL-UHFFFAOYSA-N	385.470	3.133	0	30	GGAC	
CC(C)(c1ccc(O)cc1)c1ccc(OP2OCC(CO)(CO)CO2)cc1	38643140	WMGOCXMOIUWRFI-UHFFFAOYSA-N	392.388	3.342	0	30	GGAC	
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)C2(CCN(Cc3ccccc3)CC2)N1	4336201	FMKZPYAVQWBLSF-OAQYLSRUSA-N	389.499	3.347	0	30	GGAC	
COC(=O)c1cc(OCC(=O)Nc2ccc(OC)cc2)c2cc(OC)ccc2n1	65033175	RTHLSGYRTNOIMT-UHFFFAOYSA-N	396.399	3.056	0	30	GGAC	
CC(=O)O[C@H](COc1ccccc1C(C)=O)CN1CCN(c2ccccc2)CC1	32130325	UPACVPLWVRXAKD-NRFANRHFSA-N	396.487	3.022	0	30	GGAC	
C[C@](/C=C/C(=O)O)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	1535543638	MEKHPLYYKJFFNI-RQWLHQTBSA-N	381.384	3.009	0	30	GGAC	
CCOC(=O)C1=C(NS(=O)(=O)c2ccc(C)cc2)S[C@H]2CCCC[C@@H]12	2265352273	YYTYSXPYJZCDQY-CABCVRRESA-N	381.519	3.354	0	30	GGAC	
COc1ccc(CCNC(=S)NC(=O)c2cccc(Cl)c2)cc1OC	1045057	USJBBLGYCLPSQV-UHFFFAOYSA-N	378.881	3.204	0	30	GGAC	
O=C(Nn1c(S)nc2ccccc2c1=O)c1cccnc1Oc1ccccc1	100253519	PPQKUDLPCBEUBI-UHFFFAOYSA-N	390.424	3.256	0	30	GGAC	
O=C(N[C@@H](C(=O)O)[C@@H]1CCCOC1)OCC1c2ccccc2-c2ccccc21	226772856	VDWWFIDPJIJIHR-JLTOFOAXSA-N	381.428	3.405	0	30	GGAC	
O=C(OCCn1ncc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1	1041495	VNYVHMIPYUGSDB-UHFFFAOYSA-N	378.306	3.152	0	30	GGAC	
COc1ccc(C(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	4324533	AKACMCDPCDYQES-UHFFFAOYSA-N	379.382	3.114	0	30	GGAC	
CC(C)(C)OC(=O)NC1(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1	122652737	SVMYGYMTPNBKCF-UHFFFAOYSA-N	379.888	3.046	0	30	GGAC	
O=C(O)[C@H]1CCC2(CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)O1	725240531	MHTZROFFMJXPBR-LJQANCHMSA-N	379.412	3.254	0	30	GGAC	
C[C@@]1(OCCCN2CCOCC2)C(=O)N(Cc2ccccc2)c2ccccc21	31880942	DJLQHIXQQBFDNR-QHCPKHFHSA-N	380.488	3.188	0	30	GGAC	
COC(=O)c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)oc1C	1026099	KFFKBPFWKBSEGU-UHFFFAOYSA-N	377.462	3.018	0	30	GGAC	
CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	5383231	QZHWBQCNOKNTPO-RJKHXGPOSA-N	386.488	3.398	0	30	GGAC	
COc1cc2c(cc1OC)CN(C(=O)c1sc(-c3cnccn3)nc1C)CC2	1034501	YBHUABUQDDSJBK-UHFFFAOYSA-N	396.472	3.124	0	30	GGAC	
O[C@H](COc1ccc(F)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1	19834753	POYZVUMNAYLQAL-INIZCTEOSA-N	396.865	3.176	0	30	GGAC	
O=C1c2ccccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	147805232	VYAVABWLUYIZAK-UHFFFAOYSA-N	381.395	3.330	0	30	GGAC	
Cc1nnsc1C(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1	19835175	OIZHUMNRSGRRKC-UHFFFAOYSA-N	376.485	3.374	0	30	GGAC	
Nc1nc(COc2ccccc2Cl)ncc1S(=O)(=O)c1ccccc1	1035822	GVVVBZNTESUJEC-UHFFFAOYSA-N	375.837	3.124	0	30	GGAC	
O[C@@H]1[C@@H]2[C@@H]3O[C@@H]3[C@@H]1[C@@H]1[C@@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl	575168137	VRHKKHANKOOSAH-JOUMRKJYSA-N	396.912	3.452	0	30	GGAC	in-vitro
N[C@H]1CCCO[C@H]1C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1	516861426	HASCWQPGOUQRBS-LPHOPBHVSA-N	389.883	3.354	0	30	GGAC	
CCOC(=O)CCCCCC[C@@H]1C(=O)NC(=O)N1CC[C@H](O)C1CCCCC1	38633377	XLZWPJLGBYQJNH-MSOLQXFVSA-N	396.528	3.142	0	30	GGAC	
C[C@]12CC[C@@H]3[C@H](C[C@H]4OC[C@@]35CC[C@H](O)C[C@]45Br)[C@@H]1CC[C@H]2O	253497894	NDTFGMHCRIQWFO-JTHGEBTASA-N	385.342	3.257	0	30	GGAC	
COC(=O)c1ccc(S(=O)(=O)NCc2csc3ccc(Cl)cc23)n1C	1032333	KQDQEVRONQMEHZ-UHFFFAOYSA-N	398.893	3.158	0	30	GGAC	
COc1cc(OC)cc(C(C)(C)OC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1	2559998	MRRFBTOYJLDDTC-SFHVURJKSA-N	387.432	3.361	0	30	GGAC	
O=C(N[C@H](Cc1ccnnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21	685945696	KRPAHTMUKNZFPY-HXUWFJFHSA-N	389.411	3.011	0	30	GGAC	
COc1ccc(-n2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c2C)cc1	19835088	ZCPABISTLSIETG-UHFFFAOYSA-N	390.487	3.147	0	30	GGAC	
COc1cccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)c1	19924672	PRNTZRIPEIAFQU-UHFFFAOYSA-N	380.370	3.463	0	30	GGAC	
O=C(O)C1=NO[C@]2(CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)C1	725240474	IRLFWCNTBSIQJF-JOCHJYFZSA-N	392.411	3.241	0	30	GGAC	
CCOC(=O)[C@H](Cc1cc(O)nc2ccccc12)NC(=O)c1ccc(Cl)cc1	2048484297	DINXJEAUFZETJE-SFHVURJKSA-N	398.846	3.498	0	30	GGAC	
O[C@@H]1[C@@H]2[C@@H]3O[C@@H]3[C@@H]1[C@@H]1[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl	575168139	VRHKKHANKOOSAH-ZMJIDSSASA-N	396.912	3.452	0	30	GGAC	in-vitro
CO[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1	725240540	MNGJVCMDPQPHPT-XOBRGWDASA-N	381.428	3.500	0	30	GGAC	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@H]4C(C)=O)[C@@H]3CC(=O)[C@@]2(O)C1	2265351620	ONKSGFUNPKNOCF-BPEWGCAGSA-N	390.520	3.460	0	30	GGAC	
CON=CC(C(=O)Nc1ccc(F)cc1F)C(=O)Nc1ccc(F)cc1F	254494064	VCQNKFSZTLXGOA-UHFFFAOYSA-N	383.301	3.069	0	30	GGAC	
O=S(=O)(O)c1cc(O)c2ccc(Nc3nc(F)nc(F)c3Cl)cc2c1	5162078	DBGWYJBTDKOODY-UHFFFAOYSA-N	387.751	3.257	0	30	GGAC	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2cc1OP(=O)(O)O	238790695	XYMLQIDGULRARJ-UHFFFAOYSA-N	388.272	3.472	0	30	GGAC	
CC(C)(C)OC(=O)N1CC[C@@]2(C1)OCC[C@@H]2NC(=O)OCc1ccccc1	953092922	NSKFJZZBGFFBRN-JXFKEZNVSA-N	376.453	3.081	0	30	GGAC	
CCOC(=O)[C@]1(C(F)(F)F)N=C(c2cccc(C)c2)OC(N2CCCCC2)=N1	4336761	RVYIVTHSNSJRSC-SFHVURJKSA-N	397.397	3.435	0	30	GGAC	
CCOC(=O)N[C@](Nc1ccc(F)c(F)c1F)(C(=O)OCC)C(F)(F)F	3138066	FVFFXXRLOPTCOZ-CYBMUJFWSA-N	388.264	3.084	0	30	GGAC	
CCOC(=O)[C@](NC(=O)Cc1ccccc1)(Nc1ccc(F)cc1)C(F)(F)F	3103375	LAODLSDGRJOUSC-GOSISDBHSA-N	398.356	3.418	0	30	GGAC	
COc1ccc(OC(=O)Cc2ccccc2I)cc1OC	139668234	OOXUYZULEGGMTE-UHFFFAOYSA-N	398.196	3.457	0	30	GGAC	
O=C(O)C[C@@H]1COCC[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21	685945700	MAORKYFFAYYKJB-VLIAUNLRSA-N	381.428	3.405	0	30	GGAC	
CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(C)C	43772183	QGAWKBHDDFBNMX-HRUISTIBSA-N	381.557	3.047	0	30	GGAC	
C[C@H]1CCCN(C(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1	13657688	UDOHVVSSBQPTBY-HNNXBMFYSA-N	381.567	3.290	0	30	GGAC	
O=S(=O)(NC[C@@H]1COc2ccccc2O1)c1cc(Cl)sc1Cl	1035142	OVPMFSQMJFABKK-MRVPVSSYSA-N	380.274	3.173	0	30	GGAC	
O=C(O)CCCCC[C@H](CNS(=O)(=O)c1ccccc1)c1cccnc1	5162520	IHYHXWDRZIXCRQ-QGZVFWFLSA-N	376.478	3.179	0	30	GGAC	
CN1O[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]1c1ccccc1	254578564	TZELQNVMPUEKJX-JYJNAYRXSA-N	377.227	3.470	0	30	GGAC	
Cc1ccc(S(=O)(=O)n2c(I)cc3cccnc32)cc1	66354324	KHMGYVLYIXEUCL-UHFFFAOYSA-N	398.225	3.186	0	30	GGAC	
CC(C)(OC(=O)N[C@@H](CCC(N)=O)C(=O)O)c1ccc(-c2ccccc2)cc1	5357773	BQPZWQIOIKVHCC-KRWDZBQOSA-N	384.432	3.034	0	30	GGAC	
CC(=O)Nc1cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2oc1=O	1036357	JJINPICSSGFOBN-UHFFFAOYSA-N	392.820	3.206	0	30	GGAC	
COc1ccc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1OC	1028474	BEZIZYKSYLUFOP-UHFFFAOYSA-N	375.852	3.481	0	30	GGAC	
Cn1nc(-c2ccc(Cl)cc2)cc1NS(=O)(=O)c1cccc2nonc12	1033894	AXROMLFQENPFAN-UHFFFAOYSA-N	389.824	3.078	0	30	GGAC	
Cc1cc(S(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)C(F)(F)F	2007929	WHTBVLXUSXVMEV-UHFFFAOYSA-N	379.381	3.089	0	30	GGAC	in-vitro
CCOC(=O)CCSC1=N[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N1	1025257	VYASJINKZZOVGZ-HNNXBMFYSA-N	382.507	3.272	0	30	GGAC	
Cn1nccc1[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	402526252	NGJRHHKJTLHGBT-IBGZPJMESA-N	377.400	3.085	0	30	GGAC	
CC(C)(C)OC(=O)n1cc(B(O)OC(C)(C)C(C)(C)O)c2c(Cl)cccc21	200335919	ANOZPAJOTNSYLI-UHFFFAOYSA-N	395.692	3.332	0	30	GGAC	
N#[N+]c1ccc(/C=C/c2ccc([N+]#N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	5743336	LENCUDCCCFORSC-OWOJBTEDSA-P	394.390	3.320	0	30	GGAC	
COc1ccc(C(=O)N=S2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1	4361692	FYUJMLDEDSTKFG-UHFFFAOYSA-N	390.892	3.447	0	30	GGAC	
COc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC)c(OC(C)=O)c3)oc2c1	32276079	WHODNACHQDCIFB-UHFFFAOYSA-N	398.367	3.328	0	30	GGAC	
CC(C)(CC(=O)O)CC(=O)NC1CCN(Cc2c(F)cccc2Cl)CC1	4324696	XJWFDFXZWKCWEE-UHFFFAOYSA-N	384.879	3.451	0	30	GGAC	
O=C(O)/C=C/C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1	3129520	CEPMHWWYSKYITR-AATRIKPKSA-N	393.243	3.489	0	30	GGAC	
O[C@@H](CNCCNc1ncccc1C(F)(F)F)Cn1ccc2ccccc21	4299483	UFMTVOCZUJUSKF-HNNXBMFYSA-N	378.398	3.118	0	30	GGAC	
C[C@H](CN1CCN(Cc2ccccc2)CC1)N(C(=O)C1CCC1)c1ccccn1	20432302	OJXXKKCOHLAMIY-HXUWFJFHSA-N	392.547	3.421	0	30	GGAC	
COc1ccc2[nH]c(C(=O)N3CCCN(C(=O)c4cccs4)CC3)cc2c1	1029140	YRGGUXDZGDKEQR-UHFFFAOYSA-N	383.473	3.226	0	30	GGAC	
COC(=O)C1=C(Nc2cccc(-c3nn(C)cc3Br)c2)CSC1	1038485	JHZSMXPRECCNTB-UHFFFAOYSA-N	394.294	3.435	0	30	GGAC	
C[C@]1(OCCCN2CCOCC2)C(=O)N(Cc2ccccc2)c2ccccc21	31880946	DJLQHIXQQBFDNR-HSZRJFAPSA-N	380.488	3.188	0	30	GGAC	
O[C@@H]1C[C@@H]2[C@H](C[C@H](O)[C@@H]2/C=C(\Br)[C@H](O)CCC2CCCCC2)O1	256007694	VUGKYGPJUXNQSS-SROGEPAISA-N	389.330	3.091	0	30	GGAC	
CC[C@H](C(=O)O[C@@H](COCC(C)C)CN1CCN(C)CC1)c1ccccc1	22860096	JAHOJXDGNNONSL-RTWAWAEBSA-N	376.541	3.012	0	30	GGAC	in-man
CC(C)(C)OC(=O)N1CCC([C@H](O)c2cn(C(=O)OC(C)(C)C)cn2)CC1	34554801	UDGYTBIHNVKMNB-HNNXBMFYSA-N	381.473	3.347	0	30	GGAC	
CCOC(OCC)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	225250570	BULDDHWREGWYKA-IBGZPJMESA-N	399.443	3.377	0	30	GGAC	
COC(=O)[C@@H](Cc1cc(O)nc2ccccc12)NC(=O)c1ccc(Cl)cc1	2048484310	OAXCBIDOZGKWRV-QGZVFWFLSA-N	384.819	3.108	0	30	GGAC	
CC(C)(C)OC(=O)N1CCC(O)(c2cc(Br)ncc2F)CC1	2265360982	LRNFUYQKDUTACZ-UHFFFAOYSA-N	375.238	3.202	0	30	GGAC	
O=C1[C@@H]2[C@H]3CSCN3[C@H](C=Cc3ccccc3)[C@@H]2C(=O)N1c1ccccc1	2265276284	MBXWDSGZEQLRNI-YSTOQKLRSA-N	376.481	3.263	0	30	GGAC	
Cc1onc(NC(=O)NC(=O)c2c(F)cccc2Cl)c1Br	1042605	AXAGOKRWVYVJKG-UHFFFAOYSA-N	376.569	3.500	0	30	GGAC	
CC(C)(CC(=O)O)CC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1	1029171	MVWLQVMRKAHCPR-UHFFFAOYSA-N	395.912	3.489	0	30	GGAC	
O=C(C[C@@H]1SC(N[C@@H]2C[C@H]3C=C[C@H]2C3)=NC1=O)Nc1ccc(Cl)cc1	100241282	MGGIDKFASFZARY-AZHAFVHUSA-N	375.881	3.221	0	30	GGAC	
Cn1nc(C(F)(F)F)c(-c2ccccc2)c1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	100293913	HIAGULHIIKOHRY-XUXIUFHCSA-N	387.361	3.417	0	30	GGAC	
COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1nn(-c3ccccc3)nc1C)CC2	1032985	LIHFMUDPMNDPBC-HNNXBMFYSA-N	392.459	3.352	0	30	GGAC	
O=C(N[C@H](C(=O)O)[C@H]1CCCOC1)OCC1c2ccccc2-c2ccccc21	226772862	VDWWFIDPJIJIHR-XOBRGWDASA-N	381.428	3.405	0	30	GGAC	
C[C@@H]1CN(c2ncc(C(=O)OCc3ccccc3)c(C(F)(F)F)n2)C[C@@H](C)O1	1026589	VKPMETAQOIDOPZ-CHWSQXEVSA-N	395.381	3.466	0	30	GGAC	
O=C(O)[C@@H](O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	725240584	PENZOPQDRUIPBT-FQEVSTJZSA-N	381.428	3.093	0	30	GGAC	
O=S(=O)(CS(=O)(=O)Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	2142133	SYPJJEQNFGIWTF-UHFFFAOYSA-N	397.257	3.068	0	30	GGAC	
CCOC(=O)c1csc(NC(=O)CSc2cc(OC)ccc2OC)n1	1043271	CLSAZSGLTCSRKW-UHFFFAOYSA-N	382.463	3.068	0	30	GGAC	
C[S@@](=O)(=NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1	13466203	ZLSARVOYUMTUHB-QHCPKHFHSA-N	379.381	3.431	0	30	GGAC	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccc(Cl)cc3)CC2)cc1	33607772	HCBWXTUQOKBKOO-UHFFFAOYSA-N	393.892	3.456	0	30	GGAC	
COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc1ccc(Cl)cc1Cl	1029242	FFOHXSUCKRFHFC-UHFFFAOYSA-N	392.260	3.468	0	30	GGAC	
CCOC(CN(CCc1ccccc1)C(=O)[C@@H](N)CCc1ccccc1)OCC	1083805696	PIKWCHBCUSXDCP-QFIPXVFZSA-N	398.547	3.417	0	30	GGAC	
O=C(O)c1cc(-c2ccccc2F)cc(S(=O)(=O)NCc2ccccn2)c1	71762818	ILNMMGMKNZVHFR-UHFFFAOYSA-N	386.404	3.064	0	30	GGAC	
CN(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2Cl)cc1	1029690	IHAHSEJRLRUHOC-UHFFFAOYSA-N	388.884	3.113	0	30	GGAC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCSC1=NCCN1	3137915	DYFCASVBMLZJDE-UHFFFAOYSA-N	399.303	3.379	0	30	GGAC	
COC(=O)c1cc(NC(=O)c2c(F)cccc2Cl)ccc1N1CCOCC1	1029007	SLFQLUCPBGDRPO-UHFFFAOYSA-N	392.814	3.355	0	30	GGAC	
C[C@H]1CN(c2ccc3nnc(-c4ccc(C(F)(F)F)cc4)n3n2)C[C@@H](C)O1	13465585	ZNIXBRNPNSAPLT-TXEJJXNPSA-N	377.370	3.424	0	30	GGAC	
C[C@H]1CN(c2ncc(C(=O)OCc3ccccc3)c(C(F)(F)F)n2)C[C@H](C)O1	1026590	VKPMETAQOIDOPZ-STQMWFEESA-N	395.381	3.466	0	30	GGAC	
COc1ccc(S(=O)(=O)NCc2c(-c3ccccc3)noc2C)c(OC)c1	1025374	SASFRWSETPRNKG-UHFFFAOYSA-N	388.445	3.146	0	30	GGAC	
CC(C)(C)OC(=O)N1CCC(C(=O)c2cn(C(=O)OC(C)(C)C)cn2)CC1	79026969	FPIFWACOAYGZQP-UHFFFAOYSA-N	379.457	3.496	0	30	GGAC	
Cc1ccc(S(=O)(=O)NNC(=S)Nc2c(Cl)cccc2Cl)cc1	13657886	ZAHYKMGEMXWCAZ-UHFFFAOYSA-N	390.317	3.482	0	30	GGAC	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@H]4C(C)=O)[C@H]3CC(=O)[C@@]2(O)C1	2265351625	ONKSGFUNPKNOCF-VNDMDUJPSA-N	390.520	3.460	0	30	GGAC	
CN(C(=O)CSc1ccc(C(F)(F)F)cn1)c1c2c(nn1C)CCCC2	1046982	IHUFTXJPCMTFSA-UHFFFAOYSA-N	384.427	3.468	0	30	GGAC	
CC(C)(C)OC(=O)n1cc(B(O)OC(C)(C)C(C)(C)O)c2cccc(Cl)c21	200336484	ONVJFAYSTMWJAK-UHFFFAOYSA-N	395.692	3.332	0	30	GGAC	
CN1O[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]1c1ccccc1	254734352	CPOIAUDCDUSHLG-JYJNAYRXSA-N	376.334	3.182	0	30	GGAC	
CO[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC[C@@H]1C(=O)O	1535320927	UILGKMPRXOQDOG-AZUAARDMSA-N	381.428	3.357	0	30	GGAC	
NCCc1nc2ccccc2n1Cc1ccc(C(=O)OCc2ccccc2)cn1	2265384505	MORBYOHZDWVVJE-UHFFFAOYSA-N	386.455	3.338	0	30	GGAC	
COc1ccc2[nH]c(C(=O)NCCNc3cccc(C(F)(F)F)n3)cc2c1	19834693	TWRDGKNAIONKQV-UHFFFAOYSA-N	378.354	3.432	0	30	GGAC	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2(CCN(Cc3ccccc3)CC2)N1	4336200	FMKZPYAVQWBLSF-NRFANRHFSA-N	389.499	3.347	0	30	GGAC	
COc1cccc(NC(=O)C(=O)c2cc(Br)ccc2NC(C)=O)c1	4299668	CHXSQLUABKRSGR-UHFFFAOYSA-N	391.221	3.238	0	30	GGAC	
COC(=O)CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21	1554663055	ONHAEYHTHOUSIV-CQSZACIVSA-N	397.427	3.322	0	30	GGAC	
CCn1nc(C)cc1-c1nnc(SCC(=O)c2ccccc2)n1CCCOC	2151036	KJYCYDQLLJEOAU-UHFFFAOYSA-N	399.520	3.481	0	30	GGAC	
N[C@@H]1CCCO[C@@H]1C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1	516861428	HASCWQPGOUQRBS-VQIMIIECSA-N	389.883	3.354	0	30	GGAC	
CCOC(=O)CCCCCC[C@@H]1C(=O)NC(=O)N1CC[C@@H](O)C1CCCCC1	38633383	XLZWPJLGBYQJNH-QZTJIDSGSA-N	396.528	3.142	0	30	GGAC	
CCOC(=O)C(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)C(C)=O	200867838	JPDRHLKXKNTYQF-UHFFFAOYSA-N	386.485	3.369	0	30	GGAC	
O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)cc1	1030282	TZOCMAFVACLTSH-UHFFFAOYSA-N	391.468	3.048	0	30	GGAC	
O=C(O)c1n[nH]c2c1CCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	958743076	CPZLFXFRAUJSIJ-UHFFFAOYSA-N	389.411	3.415	0	30	GGAC	
Cc1cc(C)nc(N2CCC[C@@H](C(=O)NCCc3cn(C)c4ccccc34)C2)n1	888090589	KABOWDPGFDVLJT-LJQANCHMSA-N	391.519	3.160	0	30	GGAC	
O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncc(Br)cn2)CC1	1042068	BUJQOUJQVQUXGD-UHFFFAOYSA-N	396.676	3.247	0	30	GGAC	
CCOC(=O)c1c(COCCN)nc(C)c(C(=O)O)c1-c1ccccc1Cl	95931641	YLAOOGNJINQWFK-UHFFFAOYSA-N	392.839	3.061	0	30	GGAC	
COc1ccc(-c2oc(=O)n3c2-c2cc(OC)c(OC)cc2CC3)cc1OC	39136250	DXUWMWSIVXNQSQ-UHFFFAOYSA-N	383.400	3.366	0	30	GGAC	
CC[C@@H](C(=O)O[C@@H](COCC(C)C)CN1CCN(C)CC1)c1ccccc1	22860107	JAHOJXDGNNONSL-NHCUHLMSSA-N	376.541	3.012	0	30	GGAC	in-man
Cn1cc(Br)c(NS(=O)(=O)c2ccccc2C(F)(F)F)n1	1026174	MRPJQLACGCCPGY-UHFFFAOYSA-N	384.177	3.002	0	30	GGAC	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccc(I)c1	238194510	GLWPVCILRGJQHW-NSHDSACASA-N	391.205	3.332	0	30	GGAC	
O=C(N[C@@H](Cc1cnccn1)C(=O)O)OCC1c2ccccc2-c2ccccc21	136974190	HQHBUQSZODPWGE-FQEVSTJZSA-N	389.411	3.011	0	30	GGAC	
CC(C)NC[C@H](O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1	5442119	CYCXZGUVPDRYLG-FQEVSTJZSA-N	391.483	3.202	0	30	GGAC	
CN(C)S(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c(C(=O)O)c1	39123586	VUGRWYRKILXLRV-UHFFFAOYSA-N	388.367	3.398	0	30	GGAC	
O[C@@H]1C[C@@H]2[C@H](C[C@H](O)[C@H]2/C=C(\Br)[C@H](O)CCC2CCCCC2)O1	256007689	VUGKYGPJUXNQSS-AMGIXCMZSA-N	389.330	3.091	0	30	GGAC	
CO[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC[C@H]1C(=O)O	1535320929	UILGKMPRXOQDOG-QUCCMNQESA-N	381.428	3.357	0	30	GGAC	
O=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cccc(Cl)c1	1046889	DXDNOMLRXCORTI-UHFFFAOYSA-N	393.770	3.385	0	30	GGAC	
O=C1c2ccccc2[C@H]2N1CCCN2S(=O)(=O)c1cccc(C(F)(F)F)c1	1037205	SLWLEENENKJCSM-INIZCTEOSA-N	396.390	3.254	0	30	GGAC	
Cn1c(N2CCOCC2)c(C=NOC(=O)c2cccnc2Cl)c2ccccc21	254746162	LWJBOBCDIKRMDV-UHFFFAOYSA-N	398.850	3.254	0	30	GGAC	
NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1	1041744	ZVWLPEIYTNCDFU-UHFFFAOYSA-N	376.290	3.450	0	30	GGAC	
Cc1cc(C)nc(N2CCC[C@H](C(=O)NCCc3cn(C)c4ccccc34)C2)n1	888090588	KABOWDPGFDVLJT-IBGZPJMESA-N	391.519	3.160	0	30	GGAC	
O=S(=O)(c1cccc2cccnc12)N1CCCN(CCc2ccccc2)CC1	4324541	IGRNESHZQFKXFU-UHFFFAOYSA-N	395.528	3.174	0	30	GGAC	
CCOc1ccc2[nH]cc(C(=O)N3CCN(C4CCCCC4)CC3)c(=O)c2c1	59860444	LLUVWGVSTRKJOT-UHFFFAOYSA-N	383.492	3.017	0	30	GGAC	
O=C(COc1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	20224016	GRDWFIHBOSFULT-UHFFFAOYSA-N	399.800	3.481	0	30	GGAC	
O=C(O)CCCCC[C@@H](CNS(=O)(=O)c1ccccc1)c1cccnc1	5162521	IHYHXWDRZIXCRQ-KRWDZBQOSA-N	376.478	3.179	0	30	GGAC	
CCOC(=O)CCCCCC[C@H]1C(=O)NC(=O)N1CC[C@@H](O)C1CCCCC1	38633385	XLZWPJLGBYQJNH-ZWKOTPCHSA-N	396.528	3.142	0	30	GGAC	
COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)N(C)C	1039688	FWCRQOPEZTZHIL-UHFFFAOYSA-N	393.408	3.471	0	30	GGAC	
O=C(Nc1ccc(F)cc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1	1032406	OHVSMTRTXQTHBT-UHFFFAOYSA-N	383.349	3.379	0	30	GGAC	
CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OC)cc1	1033713	KXYRDJLPVONFST-MRXNPFEDSA-N	393.395	3.059	0	30	GGAC	
N[C@H]1CCCO[C@@H]1C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1	516861427	HASCWQPGOUQRBS-QFBILLFUSA-N	389.883	3.354	0	30	GGAC	
COC(=O)[C@@H](C=NOCc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccc1	254488063	OKBMAPLFYAWRQG-MRXNPFEDSA-N	395.242	3.467	0	30	GGAC	
CCOC(=O)[C@@H](C)Sc1nnc2c(n1)[nH]c1ccc(Br)cc12	1366195	CCMUKJFBUZZHIP-SSDOTTSWSA-N	381.255	3.312	0	30	GGAC	
CC(C)(CC(=O)O)CC(=O)N1CCN(c2nc3cc(Cl)ccc3s2)CC1	1031039	XJTVKIXBNJVCQN-UHFFFAOYSA-N	395.912	3.489	0	30	GGAC	
C[C@]12CC[C@@H]3[C@H](C[C@H]4OC[C@@]35CC[C@H](O)C[C@]45Br)[C@H]1CC[C@@H]2O	253497896	NDTFGMHCRIQWFO-SODBBKGISA-N	385.342	3.257	0	30	GGAC	
COc1ccc(OC)c(OCCOCCOc2cc(OC)ccc2OC)c1	4336804	KLTLBUKPOPCLPT-UHFFFAOYSA-N	378.421	3.195	0	30	GGAC	
CCOC(=O)c1csc(CS(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1	1047504	JTFXVKOEJOHCAB-UHFFFAOYSA-N	393.408	3.454	0	30	GGAC	
CN1O[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]1c1ccccc1	229660141	CPOIAUDCDUSHLG-PMPSAXMXSA-N	376.334	3.182	0	30	GGAC	
CCOC(CN(CCc1ccccc1)C(=O)[C@@H](N)Cc1ccccc1)OCC	1083805634	DJYKCZVUUWUKKT-NRFANRHFSA-N	384.520	3.027	0	30	GGAC	
COc1ccc(CN(C)C(=O)c2cnc(OC)cc2C(F)(F)F)c(OC)c1	1042981	JNAUOMBXKWDJLJ-UHFFFAOYSA-N	384.354	3.398	0	30	GGAC	
O=C1[C@@H]2[C@H]3CSCN3[C@@H](C=Cc3ccccc3)[C@@H]2C(=O)N1c1ccccc1	2265276285	MBXWDSGZEQLRNI-ZGXWSNOMSA-N	376.481	3.263	0	30	GGAC	
CC(C)(C)OC(=O)N1CC[C@@]2(C1)OCC[C@H]2NC(=O)OCc1ccccc1	953092929	NSKFJZZBGFFBRN-UZLBHIALSA-N	376.453	3.081	0	30	GGAC	
CN1CCC[C@@H](Oc2cccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c23)C1	40430978	CTUHJNJXPMROFF-CYBMUJFWSA-N	389.459	3.127	0	30	GGAC	
COc1ccc(C(C)=O)cc1CS(=O)(=O)Cc1cc(C(C)=O)ccc1OC	1048654	ZYWBWQYBLXMIOJ-UHFFFAOYSA-N	390.457	3.224	0	30	GGAC	
Cc1nc(-c2ccccc2)sc1-c1ccnc(NCCC[C@@H](N)C(=O)O)n1	1076142857	RKVUNKSNBGEQSM-CQSZACIVSA-N	383.477	3.180	0	30	GGAC	
CCOC(=O)C1=C(NS(=O)(=O)c2ccc(C)cc2)S[C@@H]2CCCC[C@@H]12	2265352275	YYTYSXPYJZCDQY-HUUCEWRRSA-N	381.519	3.354	0	30	GGAC	
CCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccc4c(c3)CCO4)n2)C1	1033480	PGGICYAIOOLWRL-OAHLLOKOSA-N	386.473	3.160	0	30	GGAC	
COc1cc2c(c(OC)c1OC)C[C@H]1c3c(c(OC)c4c(c3-2)OCO4)CCN1C	85996671	SFHWHWVEDBDXLV-AWEZNQCLSA-N	399.443	3.202	0	30	GGAC	
CCOC(=O)C1=C(NS(=O)(=O)c2ccc(C)cc2)S[C@@H]2CCCC[C@H]12	2265352276	YYTYSXPYJZCDQY-LSDHHAIUSA-N	381.519	3.354	0	30	GGAC	
O=C(CSc1n[nH]c(=O)n1-c1cccc(F)c1)Nc1ccc(Cl)cc1	1047495	VXZCDPPLDQUZLU-UHFFFAOYSA-N	378.816	3.084	0	30	GGAC	
CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)NCc1ccccc1	4375858	ZPNYMQDSQUTGRW-LJQANCHMSA-N	384.476	3.413	0	30	GGAC	
CC(C)(C)OC(=O)N1C(=O)C[C@@H](Cc2ccc(Br)cc2)[C@@H]1C(=O)O	604972787	KFNRAELQSAGBGY-BXUZGUMPSA-N	398.253	3.228	0	30	GGAC	
CCOC(=O)Cc1csc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)n1	1042654	DVAQZPOPYAJLPP-UHFFFAOYSA-N	388.898	3.320	0	30	GGAC	
Nc1nc(CC(=O)Nc2ccc(CCCN[C@@H](O)c3ccccc3)cc2)cs1	108647193	KCTKMZGPVOBMGI-FQEVSTJZSA-N	396.516	3.120	0	30	GGAC	
C/C=C(/C)C(=O)OC/C=C(/C)C(=O)OC/C=C/c1cc(OC)c2c(c1)OCO2	105665754	HYQPZSHSYQEYNQ-WPCBLBKQSA-N	388.416	3.436	0	30	GGAC	biogenic
C[C@H](NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1	669367218	UFFLMLMOGKVJKD-JTSKRJEESA-N	380.536	3.116	0	30	GGAC	
O=Cc1sc(=NS(=O)(=O)c2ccccc2)n(-c2ccccc2)c1Cl	254487228	WIDAJELADYEYIT-UHFFFAOYSA-N	378.862	3.294	0	30	GGAC	
Fc1ccc(NC(=S)N2CCN(c3ncnc4sccc34)CC2)c(F)c1	1027269	XRZIIZBPCWHZCP-UHFFFAOYSA-N	391.472	3.489	0	30	GGAC	
CC(=NNC(=O)COc1cccc2ccccc12)C1C(=O)c2ccccc2C1=O	254833055	DSRNZNHPLJEGBC-UHFFFAOYSA-N	386.407	3.406	0	30	GGAC	
O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCNCC1	686791475	FEFFWBDMJIKXRY-UHFFFAOYSA-N	380.444	3.122	0	30	GGAC	
CCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccc4c(c3)CCO4)n2)C1	1033479	PGGICYAIOOLWRL-HNNXBMFYSA-N	386.473	3.160	0	30	GGAC	
Cc1cccc(C)c1Oc1ccc2c(O)c(C(=O)NCC(=O)O)nc(C#N)c2c1	39134372	HLLVEWCXEKIHLI-UHFFFAOYSA-N	391.383	3.036	0	30	GGAC	
O=S(=O)(NC[C@H]1COc2ccccc2O1)c1cc(Cl)sc1Cl	1035143	OVPMFSQMJFABKK-QMMMGPOBSA-N	380.274	3.173	0	30	GGAC	
COC(=O)[C@H](Cc1c[nH]c2cc(OC)ccc12)NC(=O)OCc1ccccc1	1565503771	RTPGSVGHEWIQOJ-IBGZPJMESA-N	382.416	3.187	0	30	GGAC	
O=C1NC(SCc2cnc(Cl)s2)=NC1=Cc1ccc2c(c1)OCO2	2265276913	QYVHGZDITPBJDF-UHFFFAOYSA-N	379.850	3.285	0	30	GGAC	
O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1	1042161	WHQYCKQDRFLWRV-UHFFFAOYSA-N	375.881	3.332	0	30	GGAC	
C[C@]12CC[C@@H]3[C@H](C[C@H]4OC[C@@]35CC[C@H](O)C[C@]45Br)[C@H]1CC[C@H]2O	253497892	NDTFGMHCRIQWFO-IEUZSFTNSA-N	385.342	3.257	0	30	GGAC	
C[C@]12CC[C@@H]3[C@H](C[C@H]4OC[C@@]35CC[C@H](O)C[C@]45Br)[C@@H]1CC[C@@H]2O	4369627	NDTFGMHCRIQWFO-BOGUXVAPSA-N	385.342	3.257	0	30	GGAC	
O=C(O)C[C@]1(O)CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	725240729	ZFORXGLBDIREBB-JOCHJYFZSA-N	381.428	3.237	0	30	GGAC	
c1ccc(OC[C@@H]2CO[C@@](Cn3cncn3)(c3cc4ccccc4o3)O2)cc1	33877906	KFXMFRPCEMAZEC-WIYYLYMNSA-N	377.400	3.372	0	30	GGAC	
CNC(=O)n1nc(-c2ccc(Oc3ccccc3)cc2)cc1N1CCOCC1	36047528	HLGNFMDIPIDAEE-UHFFFAOYSA-N	378.432	3.367	0	30	GGAC	
Cn1c(SCC(=O)Nc2ccccc2)nnc1[C@H]1COc2ccccc2O1	1039194	AJEOQWCPYVPAGY-MRXNPFEDSA-N	382.445	3.058	0	30	GGAC	
O=C(C[C@H]1SC(N[C@@H]2C[C@H]3C=C[C@H]2C3)=NC1=O)Nc1ccccc1Cl	100241304	BOKVJFHTLJCVEB-UOVKNHIHSA-N	375.881	3.221	0	30	GGAC	
C[C@H](c1ccccc1)n1c(SCc2cc(=O)oc3cc(O)ccc23)n[nH]c1=O	1033875	KLUMHGNMLVFBAN-GFCCVEGCSA-N	395.440	3.285	0	30	GGAC	
Cn1nccc1[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	402526257	NGJRHHKJTLHGBT-LJQANCHMSA-N	377.400	3.085	0	30	GGAC	
Cn1cc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cn1	96554866	OEFAOUQKIKHAEH-LJQANCHMSA-N	377.400	3.085	0	30	GGAC	
O=C(OCC1c2ccccc2-c2ccccc21)N1CCC2(C1)CC(O)(C(=O)O)C2	2265385250	WKCBXULCUILRCF-UHFFFAOYSA-N	393.439	3.237	0	30	GGAC	
C[C@@H](CN1CCN(Cc2ccccc2)CC1)N(C(=O)C1CCC1)c1ccccn1	20432300	OJXXKKCOHLAMIY-FQEVSTJZSA-N	392.547	3.421	0	30	GGAC	
Cn1nc(-c2ccc(S(=O)(=O)NCc3ccco3)s2)cc1C(F)(F)F	1038100	XTHBVYDBNLNWHW-UHFFFAOYSA-N	391.396	3.239	0	30	GGAC	
O=C(C[C@H]1SC(N[C@H]2C[C@H]3C=C[C@H]2C3)=NC1=O)Nc1ccccc1Cl	100241308	BOKVJFHTLJCVEB-LWWSYDQCSA-N	375.881	3.221	0	30	GGAC	
CCOC(=O)c1c(NS(=O)(=O)c2cccc3nsnc23)sc(C)c1C	3118986	XVUDSTPMMKHHMW-UHFFFAOYSA-N	397.503	3.347	0	30	GGAC	
O=C(C[C@@H]1SC(N[C@@H]2C[C@H]3C=C[C@H]2C3)=NC1=O)Nc1ccccc1Cl	100241307	BOKVJFHTLJCVEB-AZHAFVHUSA-N	375.881	3.221	0	30	GGAC	
CSc1sc(C(=O)NCC2CC2)c2c1S(=O)(=O)N(C)c1ccccc1-2	1038171	CNMGYVMEYNWQGX-UHFFFAOYSA-N	394.543	3.415	0	30	GGAC	
O=C(NCCN1CCN(c2cccc3ccc(O)cc23)CC1)c1ccc(F)cc1	71422086	UENYRBDWSVISMK-UHFFFAOYSA-N	393.462	3.237	0	30	GGAC	
C[C@@H](CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C	3830865	VWNWVCJGUMZDIU-AWEZNQCLSA-N	391.562	3.490	0	30	GGAC	world
C[C@@H](NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1	669367219	UFFLMLMOGKVJKD-VGSWGCGISA-N	380.536	3.116	0	30	GGAC	
O=C(NC1Cc2ccccc2C1)C1CCN(C(=O)OCc2ccccc2)CC1	1030922	ZFIWRMAHLGYTDE-UHFFFAOYSA-N	378.472	3.319	0	30	GGAC	
Cc1nn(C)c2c1CN(C(=O)Cc1ccccc1)[C@H](COc1ccccc1)CO2	1615773757	WKKKRSXFPGSXGB-LJQANCHMSA-N	391.471	3.140	0	30	GGAC	
O=C(O)c1ccccc1C(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1	1028734	RHGGXTKIWKWFJC-UHFFFAOYSA-N	391.305	3.384	0	30	GGAC	
O=c1[nH]c2ccc([S@](=O)CCN3CCC(Cc4ccccc4)CC3)cc2o1	90676933	RXYVUTNKSXMMJS-MHZLTWQESA-N	384.501	3.183	0	30	GGAC	
O=C(N[C@@H](Cc1cncnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21	2385678	OWEHJEIYGWDZHJ-FQEVSTJZSA-N	389.411	3.011	0	30	GGAC	
C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@H](OC(=O)C(C)C)[C@H]12	299817859	XHBHYMSLBWDFRZ-GJGHSUIPSA-N	378.465	3.352	0	30	GGAC	
Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1nccn1C	1047973	GAVGVWPLDPRYLQ-UHFFFAOYSA-N	382.898	3.275	0	30	GGAC	
CC(C)(C)OC(=O)N1CCO[C@@H](c2cn3c(Br)cccc3n2)C1	396166432	WQDIRHPSPQYWFA-GFCCVEGCSA-N	382.258	3.405	0	30	GGAC	
O=C(O)CCCCCNC(=O)OCc1ccc(I)cc1	1843689	DPQSTRALDMSWEN-UHFFFAOYSA-N	391.205	3.162	0	30	GGAC	
COC(=O)c1scc(C)c1NNS(=O)(=O)c1ccc(C(F)(F)F)cc1	1026568	GVIWIGHKKUGWFD-UHFFFAOYSA-N	394.396	3.167	0	30	GGAC	
O[C@@H]1C[C@@H]2[C@H](C[C@H](O)[C@@H]2/C=C(\Br)[C@@H](O)CCC2CCCCC2)O1	256007690	VUGKYGPJUXNQSS-KGEDKKFASA-N	389.330	3.091	0	30	GGAC	
CN1CCN(c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)CC1	4347361	LJPCGAFEOFLDDB-UHFFFAOYSA-N	399.438	3.258	0	30	GGAC	
CCOC(=O)N1CCC(O)(c2c(O[C@H]3CCCCO3)ccc(F)c2F)CC1	202339191	HLINMWAUKWRNII-HNNXBMFYSA-N	385.407	3.310	0	30	GGAC	
C[S@](=O)(=NS(=O)(=O)c1cccc2nsnc12)c1ccc(Cl)cc1	100216461	MEQDAAOLZYLMRI-JOCHJYFZSA-N	387.895	3.190	0	30	GGAC	
COC(=O)c1ccc(CN(C(C)=O)C(=O)Nc2ccc(C(=O)OC)cc2C)cc1	1040183	WYSUBJGICBBBIK-UHFFFAOYSA-N	398.415	3.149	0	30	GGAC	
CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1cccc(F)c1)C(F)(F)F	3138030	PUROXRJHXPXEFH-QGZVFWFLSA-N	384.329	3.489	0	30	GGAC	
CC(=O)[C@@]1(N=[N+]=[N-])[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	118939339	DIEUKTMUMCPTRI-KVHDYMSOSA-N	389.496	3.178	0	30	GGAC	
CCOC(=O)c1cc(Cl)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1	3131822	SBDUJRBBBFHLMQ-UHFFFAOYSA-N	397.836	3.243	0	30	GGAC	
CCOC(=O)C(=CNc1cc(C(C)(C)C)sc1C(=O)OC)C(=O)OCC	3179896	HZZNPUXABIZLKN-UHFFFAOYSA-N	383.466	3.254	0	30	GGAC	
O=C1c2cccc3c(SCCO)ccc(c23)C(=O)N1CCc1ccccn1	4347906	CRICFTYFCYJAKQ-UHFFFAOYSA-N	378.453	3.158	0	30	GGAC	
O=C(O)C[C@@]1(O)CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	725240730	ZFORXGLBDIREBB-QFIPXVFZSA-N	381.428	3.237	0	30	GGAC	
O=C(NC[C@H](C(=O)O)[C@H]1CCOC1)OCC1c2ccccc2-c2ccccc21	1535336249	NUBLZCKYRFHIGG-LIRRHRJNSA-N	381.428	3.262	0	30	GGAC	
O=C1NC(=O)/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)N1	12339329	HZIWBWUNOYNSDL-AUWJEWJLSA-N	377.183	3.393	0	30	GGAC	
COc1c(Br)cc2cc(NC(C)=O)c(=O)oc2c1Br	22004764	ZXWUNCKJNPOURV-UHFFFAOYSA-N	391.015	3.285	0	30	GGAC	
CO[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1	725240539	MNGJVCMDPQPHPT-VLIAUNLRSA-N	381.428	3.500	0	30	GGAC	
CCOC(=O)[C@H](Sc1ncnc2c1sc1nc(C)cc(C)c12)C(C)=O	1035460	FIOVMPIBBUIZMH-CYBMUJFWSA-N	375.475	3.469	0	30	GGAC	
CC(C)(C)c1ccccc1-n1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]cnc21	8566665	GGTFMOYXXUBKCS-UHFFFAOYSA-N	392.434	3.360	0	30	GGAC	
CCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	149839932	GANZFSNGFPNJGI-VLIAUNLRSA-N	381.428	3.500	0	30	GGAC	
CCCCNS(=O)(=O)c1ccc(N2C(=O)CC3(CCCC3)C2=O)c(Cl)c1	4299601	RKQBSWPHDTWEMY-UHFFFAOYSA-N	398.912	3.242	0	30	GGAC	
CCCC[C@H]1C(=O)NC(=O)N(C2CCC(OC(=O)c3ccccc3)CC2)C1=O	5647258	BOCFDPNAAMHRMT-JCYILVPMSA-N	386.448	3.039	0	30	GGAC	
O=C(NCC12CC(C(=O)O)(CO1)C2)OCC1c2ccccc2-c2ccccc21	1535642574	QVCGSLHONDHRBD-UHFFFAOYSA-N	379.412	3.159	0	30	GGAC	
O=C(O)c1ccccc1C(=O)N1CCCN(c2ncccc2C(F)(F)F)CC1	4299558	DKHUOGHSRRBYDF-UHFFFAOYSA-N	393.365	3.151	0	30	GGAC	
COC(=O)c1c(Br)cc(Br)c(N)c1Br	1565503812	GKVCKDDWNBHSGN-UHFFFAOYSA-N	387.853	3.343	0	30	GGAC	
COC(=O)[C@@H]1N(C(=O)CNCc2ccccc2)[C@@H](c2ccccc2)SC1(C)C	33894844	RONZPIVXPXDNLA-VQTJNVASSA-N	398.528	3.371	0	30	GGAC	
Cc1nn(C)c(N(C)C)c1-c1noc(C)c1C(=O)Nc1ccc(F)cc1F	1615773658	BYAGSFFLEFCARR-UHFFFAOYSA-N	375.379	3.288	0	30	GGAC	
Cc1n(Cc2ccc(S(=O)(=O)O)cc2)c2cc(C(F)(F)F)ccc2[n+]1C	5161484	KGIXTUWNRFHNHG-UHFFFAOYSA-O	385.387	3.088	0	30	GGAC	
COC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2nc(C(F)(F)F)ccc12	15446289	XNYYXIVWMZUAPV-UHFFFAOYSA-N	398.362	3.387	0	30	GGAC	
COC(=O)c1cc(Cl)cc(Br)c1I	28278689	YZWZRTYPAAUSBI-UHFFFAOYSA-N	375.387	3.494	0	30	GGAC	
COc1cc(-c2nnc(SCC(=O)c3ccco3)n2C)cc(OC)c1OC	1036530	ZJFGVHFDSFWCGT-UHFFFAOYSA-N	389.433	3.076	0	30	GGAC	
O=C(CN1CCOCC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl	20458773	GIAANVFPIPQJJW-UHFFFAOYSA-N	393.270	3.495	0	30	GGAC	
COC(=O)c1sccc1S(=O)(=O)Nc1ccc(N2CCCCC2)cc1	1034288	NMIQDSOJIVJVGY-UHFFFAOYSA-N	380.491	3.326	0	30	GGAC	
CSc1sc(C(=O)NC(=O)NCc2cccnc2)c(C)c1-c1ccno1	12367151	QICDLGFAJJWCPO-UHFFFAOYSA-N	388.474	3.468	0	30	GGAC	
Cc1c(C)c(C)c(S(=O)(=O)NCCCN2C[C@@H](C)O[C@H](C)C2)c(C)c1C	19924762	CPPPBHLGDPMPDS-ZIAGYGMSSA-N	382.570	3.006	0	30	GGAC	
COc1ccc(-c2n[nH]cc2CN2CCN(c3ccccc3OC)CC2)cc1	42751591	DHEUJVZIBAJVBM-UHFFFAOYSA-N	378.476	3.416	0	30	GGAC	
COc1ccccc1N1CCN(C(=O)[C@H](C)N2CCCc3cc(C)ccc32)CC1	1030069	MIAZMQGBPZCQTP-IBGZPJMESA-N	393.531	3.494	0	30	GGAC	
CN(C)c1ccc(-n2nnnc2SCC(=O)c2cc3ccccc3o2)cc1	1028916	VWONXTKTSJAKAD-UHFFFAOYSA-N	379.445	3.450	0	30	GGAC	
O=C(Cc1c[nH]c2ccccc12)N[C@@H](CCc1c[nH]c2ccccc12)C(=O)O	2572398	NZFHJQWKGHAVBM-FQEVSTJZSA-N	375.428	3.394	0	30	GGAC	
CCOc1ccc(CC(=O)N[C@H](C)Cc2ccc(OC)c(OC)c2)cc1OC	5863570	UGBCLZKPTMPXNS-OAHLLOKOSA-N	387.476	3.401	0	30	GGAC	
COc1ccc([C@@H]2c3c(nc(C)[nH]c3=O)Oc3c2c(=O)oc2ccccc32)cc1	13657808	JTAQFGRGCRQDJT-INIZCTEOSA-N	388.379	3.479	0	30	GGAC	
COC(Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccccc1)OC	1031607	IOAZWBDKQZJULA-UHFFFAOYSA-N	398.488	3.295	0	30	GGAC	
c1ccc(-c2n[nH]cc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	19723017	MCKMXWMMMOGMCK-UHFFFAOYSA-N	376.460	3.123	0	30	GGAC	
CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C[C@H](CO)N2C(=O)OCc2ccccc2)C1	91302671	IRIHPXWSQWONCW-KZNAEPCWSA-N	390.480	3.015	0	30	GGAC	
O=S(=O)(Cc1noc(-c2ccc(OC(F)(F)F)cc2)n1)Cc1ccco1	1047022	OHRMWJNWMNCCJG-UHFFFAOYSA-N	388.323	3.343	0	30	GGAC	
CSCC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1nnc(S)n1C	3078739	HYNVAKNSDHUFLJ-NSHDSACASA-N	390.456	3.347	0	30	GGAC	
CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@](C)(C(=O)O)C1	95921555	HYYDOOFIRQWEEY-MGPUTAFESA-N	392.452	3.013	0	30	GGAC	
CC(=O)Nc1cccc(OCCCNS(=O)(=O)c2cccc(Cl)c2)c1	4324720	CTAFEXKGGJDFGH-UHFFFAOYSA-N	382.869	3.046	0	30	GGAC	
CC(C)(C)OC(=O)N1CC[C@]2(C1)OCC[C@H]2NC(=O)OCc1ccccc1	953092927	NSKFJZZBGFFBRN-OXQOHEQNSA-N	376.453	3.081	0	30	GGAC	
CN1CCOc2ccc(S(=O)(=O)N3CCC[C@H]3c3ccc(F)cc3)cc21	104847204	LJUXLNGSWFKQQJ-KRWDZBQOSA-N	376.453	3.180	0	30	GGAC	
COc1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c(C(=O)O)cc1OC	4297042	BFMSZQSYYHBMHR-UHFFFAOYSA-N	399.852	3.473	0	30	GGAC	
CCCc1cnc(NCCNC[C@@H](O)COc2ccc(Cl)c(Cl)c2)nc1	4299545	KYRVIANWYTYSDU-CQSZACIVSA-N	399.322	3.177	0	30	GGAC	
O=C1C[C@H](c2ccccc2)C(=O)N1c1ccc(I)cc1	1041451	AVJZGUVSUVJDTM-CQSZACIVSA-N	377.181	3.338	0	30	GGAC	
O=C(O)C[C@H]1COCC[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21	685945701	MAORKYFFAYYKJB-XOBRGWDASA-N	381.428	3.405	0	30	GGAC	
O=C1N([C@@H](O)C(Cl)(Cl)Cl)CNC1(c1ccccc1)c1ccccc1	33903607	UXTUMHQBXBTZOF-HNNXBMFYSA-N	385.678	3.008	0	30	GGAC	in-man
O=C(NC12C3C4C1C1C2C3C41C(=O)O)OCC1c2ccccc2-c2ccccc21	722989960	NEORUTKTMMBHPJ-UHFFFAOYSA-N	385.419	3.100	0	30	GGAC	
O=C(CCn1ccnc1)N1c2ccccc2S(=O)(=O)c2ccc(Cl)cc21	38634260	GFHVRNGYFRXBHB-UHFFFAOYSA-N	387.848	3.438	0	30	GGAC	
COC(=O)/C=C/c1cccc([C@](O)(CCN2CCCC2)c2ccc(C)cc2)n1	38171600	ZRPSDVVHVWUPEC-OTOIZHKDSA-N	380.488	3.298	0	30	GGAC	
CCN(CC)S(=O)(=O)c1ccc(N2C(=O)CC3(CCCC3)C2=O)c(Cl)c1	1048416	WMLHOBUCQKUFKM-UHFFFAOYSA-N	398.912	3.194	0	30	GGAC	
CC(C)S(=O)(=O)N[C@@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1	1082838130	IGCGMEIILKEYPJ-LLVKDONJSA-N	385.839	3.050	0	30	GGAC	
O=C(ON=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccccc1Cl	4053406	STFJWRJQXBOAKC-UHFFFAOYSA-N	389.795	3.276	0	30	GGAC	
Cc1oc(S(=O)(=O)N2CCCC2)cc1-c1nc(-c2ccc(F)cc2)no1	1030197	CANJFFAOIQAGGH-UHFFFAOYSA-N	377.397	3.229	0	30	GGAC	
CCn1c(C)[n+](CCCS(=O)(=O)O)c2cc(C(F)(F)F)c(Cl)cc21	5140345	FDUCVSFKFRCLCP-UHFFFAOYSA-O	385.815	3.207	0	30	GGAC	
O=C(O)c1cnc2n1CCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	1535641997	XNDBRZJHKKILOC-UHFFFAOYSA-N	389.411	3.346	0	30	GGAC	
CN1O[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]1c1ccccc1	254734354	CPOIAUDCDUSHLG-XHSDSOJGSA-N	376.334	3.182	0	30	GGAC	
CSc1nc2cc(C3CC3)nn2c(N)c1S(=O)(=O)c1ccc(Cl)cc1	1037593	HFYPBTSFQRMGAD-UHFFFAOYSA-N	394.909	3.397	0	30	GGAC	
O=C(N[C@H](Cc1ncccn1)C(=O)O)OCC1c2ccccc2-c2ccccc21	226811748	ZYEBSBDLCHRWNS-LJQANCHMSA-N	389.411	3.011	0	30	GGAC	
Cc1c(C)c(C)c(S(=O)(=O)NCCCN2C[C@H](C)O[C@@H](C)C2)c(C)c1C	19924766	CPPPBHLGDPMPDS-KBPBESRZSA-N	382.570	3.006	0	30	GGAC	
CN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2ccccc2O1	34229601	KVJKVQJYBCILJM-NRFANRHFSA-N	386.492	3.205	0	30	GGAC	
CC(C)(C)OC(=O)N1CC[C@]2(C1)OCC[C@@H]2NC(=O)OCc1ccccc1	953092925	NSKFJZZBGFFBRN-OXJNMPFZSA-N	376.453	3.081	0	30	GGAC	
COc1cc2c(cc1OC)-c1c(OC(C)=O)c(OC)cc3ccnc(c13)C2=O	205007779	WPMVGGKHILCGTR-UHFFFAOYSA-N	379.368	3.397	0	30	GGAC	
C[C@H]1CN(c2ccc3nnc(-c4ccc(C(F)(F)F)cc4)n3n2)C[C@H](C)O1	1034764	ZNIXBRNPNSAPLT-RYUDHWBXSA-N	377.370	3.424	0	30	GGAC	
O=C(C[C@H]1SC(N[C@@H]2C[C@H]3C=C[C@H]2C3)=NC1=O)Nc1ccc(Cl)cc1	100241281	MGGIDKFASFZARY-UOVKNHIHSA-N	375.881	3.221	0	30	GGAC	
COC(=O)c1cc2c(N)c(C(=O)c3ccccc3)sc2nc1C(OC)OC	1031848	BJSYLAWNHZRANK-UHFFFAOYSA-N	386.429	3.188	0	30	GGAC	
O=C(NC[C@H](C(=O)O)[C@@H]1CCOC1)OCC1c2ccccc2-c2ccccc21	1535336248	NUBLZCKYRFHIGG-KUHUBIRLSA-N	381.428	3.262	0	30	GGAC	
COc1ccc(-n2ncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C)cc1	1033277	ZENMUPSXKFQZPF-UHFFFAOYSA-N	394.450	3.291	0	30	GGAC	
O=C(c1cc(F)cc2c1OCOC2)N1CCC(O)(c2ccc(Cl)cc2)CC1	1035321	DRGWOSGUAZYDRC-UHFFFAOYSA-N	391.826	3.469	0	30	GGAC	
CCOC(=O)[C@H](C)Sc1nnc2c(n1)[nH]c1ccc(Br)cc12	1366197	CCMUKJFBUZZHIP-ZETCQYMHSA-N	381.255	3.312	0	30	GGAC	
CN1CCN([C@H]2Cc3ccccc3Sc3ccc(S(C)(=O)=O)cc32)CC1	22042535	HCROLNHTLUQIOD-SFHVURJKSA-N	388.558	3.086	0	30	GGAC	
COC(=O)c1cc(NC(=O)c2c(C)cc(C)cc2C)ccc1N1CCOCC1	1029001	RUFDUKFFHPSENB-UHFFFAOYSA-N	382.460	3.487	0	30	GGAC	
O=C(CN1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1)Nc1ccccc1	20421576	KVUBBFXCRWGLTA-UHFFFAOYSA-N	394.494	3.496	0	30	GGAC	
CC(C)(C)c1ccc(NC(=O)CN2CCOCC2)c(NC(=O)c2ccco2)c1	20458595	BPMLIJGUCDHNKG-UHFFFAOYSA-N	385.464	3.100	0	30	GGAC	
C[C@H](CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C	3830866	VWNWVCJGUMZDIU-CQSZACIVSA-N	391.562	3.490	0	30	GGAC	world
O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@H]2CCOC[C@@]2(C(=O)O)C1	669380711	ULEQYUVKLCOACO-CMJOXMDJSA-N	393.439	3.359	0	30	GGAC	
Cn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc2ncccc2c1	1040236	GFBVBYCWAXTHKZ-UHFFFAOYSA-N	389.484	3.439	0	30	GGAC	
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C)cc2Br)cc1	4321642	ONGPIZAZWXYXRJ-UHFFFAOYSA-N	384.251	3.484	0	30	GGAC	
COC(=O)[C@H](C=NOCc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccc1	254488062	OKBMAPLFYAWRQG-INIZCTEOSA-N	395.242	3.467	0	30	GGAC	
CC[C@@H](C(=O)O[C@H](COCC(C)C)CN1CCN(C)CC1)c1ccccc1	22860106	JAHOJXDGNNONSL-LEWJYISDSA-N	376.541	3.012	0	30	GGAC	in-man
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NN=C1C(=O)N(C)c2ccccc21	254400956	XUYXJFPBOCVJCU-SNVBAGLBSA-N	392.242	3.258	0	30	GGAC	
CC(C)n1cc(-c2noc(-c3cccs3)n2)c(=O)n(Cc2ccccc2)c1=O	1039311	FELFZKHOURLFNJ-UHFFFAOYSA-N	394.456	3.418	0	30	GGAC	
O=S(=O)(NCc1csc(-c2cccs2)n1)c1ccc2c(c1)CCO2	1034801	ASXBYTFCTDWKFG-UHFFFAOYSA-N	378.500	3.285	0	30	GGAC	
CCCC[Sn]1(CCCC)OC(=O)[C@H](CC(=O)O)S1	195996099	LVYHWZLVISKZHG-SQGDDOFFSA-L	381.082	3.162	0	30	GGAC	
CCCc1cnc(N2CCN(CC(=O)Nc3ccc(C(C)C)cc3)CC2)nc1	63150934	RYZYVQIHKDEKEK-UHFFFAOYSA-N	381.524	3.313	0	30	GGAC	
O[C@@H](CNCCNc1ccc(C(F)(F)F)cn1)Cn1ccc2ccccc21	4299478	GXXCOUPBMNPJNI-INIZCTEOSA-N	378.398	3.118	0	30	GGAC	
CC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@@]21C	6066694	PPHLHSSXDSBOAQ-CUZQILRZSA-N	392.923	3.193	0	30	GGAC	
COC(=O)c1cc(S(=O)(=O)NCc2csc(-c3cccs3)n2)oc1C	4389297	LXYZWJAOSVLCID-UHFFFAOYSA-N	398.487	3.038	0	30	GGAC	
CC(C)(C)NS(=O)(=O)c1ccc(N2C(=O)CC3(CCCC3)C2=O)c(Cl)c1	1048425	FECCWZAYFYFXND-UHFFFAOYSA-N	398.912	3.241	0	30	GGAC	
CO[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC[C@@H]1C(=O)O	1535320928	UILGKMPRXOQDOG-ICSRJNTNSA-N	381.428	3.357	0	30	GGAC	
O=C(NC[C@@H](C(=O)O)[C@@H]1CCOC1)OCC1c2ccccc2-c2ccccc21	1535336246	NUBLZCKYRFHIGG-AUUYWEPGSA-N	381.428	3.262	0	30	GGAC	
Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCOCC3)cccc2c1=O	31623091	BFHKLVWZDHRVQW-UHFFFAOYSA-N	393.439	3.257	0	30	GGAC	
O=C1c2ccccc2[C@@H]2N1CCCN2S(=O)(=O)c1cccc(C(F)(F)F)c1	1037204	SLWLEENENKJCSM-MRXNPFEDSA-N	396.390	3.254	0	30	GGAC	
Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1ncccn1	1047970	HIOXFCMVIYYIBP-UHFFFAOYSA-N	380.882	3.332	0	30	GGAC	
O=C(CN(C(=O)CSc1nc2ccccc2o1)C1CC1)NC1CCCCC1	1365573	TYZFIEMBFMDOCY-UHFFFAOYSA-N	387.505	3.360	0	30	GGAC	
CSCC[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1nnc(S)n1C	3078738	HYNVAKNSDHUFLJ-LLVKDONJSA-N	390.456	3.347	0	30	GGAC	
O=C(O)c1nccnc1C(=O)Nc1ccc(Br)c(C(F)(F)F)c1	4324639	GYPHBXOPRATZHY-UHFFFAOYSA-N	390.115	3.208	0	30	GGAC	
COC(=O)/C=C/c1cccc([C@@](O)(CCN2CCCC2)c2ccc(C)cc2)n1	38171601	ZRPSDVVHVWUPEC-MDRMPYQZSA-N	380.488	3.298	0	30	GGAC	
O=C(O)COc1ccc2c(c1)Oc1cc(O)ccc1[C@]21OC(=O)c2ccccc21	118746262	MLAHSCWNWBHVDA-QFIPXVFZSA-N	390.347	3.424	0	30	GGAC	
Cc1ccc(S(=O)(=O)N2CCC23CCN(C(=O)OC(C)(C)C)CC3)cc1	193114423	ATDDZNXGFJJCTK-UHFFFAOYSA-N	380.510	3.159	0	30	GGAC	
CC(C)(C)OC(=O)N1CC[C@@H](n2nc(Cc3ccccc3)c3c(N)ncnc32)C1	95930046	LOEPTXYJHWKKBY-OAHLLOKOSA-N	394.479	3.181	0	30	GGAC	
COc1ccc(C(=O)CSc2n[nH]c(=O)n2-c2c(C)cc(C)cc2C)cc1	1034360	GSJSQUGHWSPXES-UHFFFAOYSA-N	383.473	3.469	0	30	GGAC	
COc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc(OC)c1OC	4709184	ITSJKGBPHKKLDO-SXGWCWSVSA-N	396.399	3.015	0	30	GGAC	
Brc1ccc(CSC2=NCN(Cc3cccnc3)CN2)cc1	4347651	QGARWQFYOMNBPJ-UHFFFAOYSA-N	377.311	3.454	0	30	GGAC	
O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1ccc(C(F)(F)F)cc1	1029698	JKCHUCMGNQRUKD-UHFFFAOYSA-N	395.366	3.118	0	30	GGAC	
COc1ccccc1N1CCN(C(=O)[C@@H](C)N2CCCc3cc(C)ccc32)CC1	1030075	MIAZMQGBPZCQTP-LJQANCHMSA-N	393.531	3.494	0	30	GGAC	
Cn1nc(-c2ccc(S(=O)(=O)N3CCCCC3)s2)cc1C(F)(F)F	1038098	BALQZCDRNVKJPQ-UHFFFAOYSA-N	379.429	3.342	0	30	GGAC	
CN1C(=O)[C@H](O)N=C(c2ccccc2Cl)c2cc(Br)ccc21	33895896	XJBIVRQAGCFPOL-HNNXBMFYSA-N	379.641	3.235	0	30	GGAC	
Cc1nc[nH]c1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	44320658	KQKZQUNUDSXBDR-HXUWFJFHSA-N	391.427	3.253	0	30	GGAC	
O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCN(c2ncccn2)CC1	1035136	QXDKGVRCRVRFHA-UHFFFAOYSA-N	389.459	3.410	0	30	GGAC	
CCOC(=O)c1nn(-c2ccccc2)c2nc(Nc3ccc(C)cc3)cc(=O)n12	1034230	KALSWIDWMQWYSS-UHFFFAOYSA-N	389.415	3.109	0	30	GGAC	
O=C(O)[C@@H]1CCC2(CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)O1	725240530	MHTZROFFMJXPBR-IBGZPJMESA-N	379.412	3.254	0	30	GGAC	
Cc1cc(C(=O)Nc2ccc3c(c2)ncn3CCN(C)C)c2c(C)noc2n1	952985937	DJTNYUCCEWBPEH-UHFFFAOYSA-N	378.436	3.003	0	30	GGAC	
COC(=O)c1cc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)oc1C	1026082	HCEGIKYXKKFYCV-UHFFFAOYSA-N	378.233	3.160	0	30	GGAC	
Cc1sc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]c(=O)c2c1C	1368250	AYSUHTXHYZZWNE-UHFFFAOYSA-N	389.458	3.061	0	30	GGAC	
COC(=O)[C@H](Cc1cc(O)nc2ccccc12)NC(=O)c1ccc(Cl)cc1	2048484309	OAXCBIDOZGKWRV-KRWDZBQOSA-N	384.819	3.108	0	30	GGAC	
COc1ccc(CCNS(=O)(=O)c2cc(C)c(Cl)cc2C)cc1OC	1044224	FUXQZNYYEHPCSG-UHFFFAOYSA-N	383.897	3.495	0	30	GGAC	
O=C1SCC[C@@H]1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1038083	WBQMJLJRZMTSBC-VIFPVBQESA-N	393.330	3.035	0	30	GGAC	
CCOC(=O)c1nn(-c2ccc(Cl)cc2C(F)(F)F)/c(=N/C#N)s1	4290507	LGNMKXKAVBIYBA-UNOMPAQXSA-N	376.747	3.164	0	30	GGAC	
CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3snnc3C)cc2)c1C	4390263	YHGKPBUZAXCZMU-UHFFFAOYSA-N	385.449	3.078	0	30	GGAC	
COC(=O)c1ccc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)n2c1	503852986	QLPXWGJRQQLJFI-UHFFFAOYSA-N	393.443	3.185	0	30	GGAC	
COC(=O)[C@H]1N(C(=O)CNCc2ccccc2)[C@@H](c2ccccc2)SC1(C)C	33894845	RONZPIVXPXDNLA-WOJBJXKFSA-N	398.528	3.371	0	30	GGAC	
C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@H](N)[C@@H]2SC1	39303251	PGRIZKHTKNBWQC-UWJYYQICSA-N	392.480	3.002	0	30	GGAC	
O[C@H](CNCCNc1ccc(C(F)(F)F)cn1)Cn1ccc2ccccc21	4299477	GXXCOUPBMNPJNI-MRXNPFEDSA-N	378.398	3.118	0	30	GGAC	
CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)C[C@@](C)(C(=O)O)C1	95921556	HYYDOOFIRQWEEY-QRWLVFNGSA-N	392.452	3.013	0	30	GGAC	
CC(C)(C)OC(=O)N1Cc2sc(C(=O)O)c(I)c2C1	521399054	NLRVLFVQBZMMES-UHFFFAOYSA-N	395.218	3.302	0	30	GGAC	
Cc1cc(C)c(-n2nnnc2SCC(=O)c2ccc3c(c2)OCO3)c(C)c1	1029983	FUTJJXMPICRQHW-UHFFFAOYSA-N	382.445	3.291	0	30	GGAC	
CC(=O)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl	26652698	KRGTXXYCEVSDEZ-UHFFFAOYSA-N	379.243	3.323	0	30	GGAC	
O=C(O)[C@H](O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	725240585	PENZOPQDRUIPBT-HXUWFJFHSA-N	381.428	3.093	0	30	GGAC	
CC(=O)Nc1cccc(OCCCNS(=O)(=O)c2ccc(Cl)cc2)c1	4321600	OAICMXKVJBUCAT-UHFFFAOYSA-N	382.869	3.046	0	30	GGAC	
COc1cccc(OC)c1NC(=O)NC(=O)c1c(OC)ccc(Cl)c1OC	1031310	FPIOTHDTTPGVST-UHFFFAOYSA-N	394.811	3.336	0	30	GGAC	
CC(C)(CC(=O)O)CC(=O)N1CCCN(c2c(Cl)cncc2Cl)CC1	1032543	XJEJXTHBTQROKZ-UHFFFAOYSA-N	388.295	3.318	0	30	GGAC	
FC(F)(F)c1ccc(N2CCCN(C(=S)Nc3cccnc3)CC2)nc1	20405934	UKPYXYBPJOLXIB-UHFFFAOYSA-N	381.427	3.405	0	30	GGAC	
CC(C)(C)NS(=O)(=O)c1sc(Br)cc1Br	1039591	TZXXLPHZONLLPD-UHFFFAOYSA-N	377.123	3.350	0	30	GGAC	
COc1nccc(C(F)(F)F)c1C(=O)NC(=O)Nc1c(F)cccc1F	1043004	DQZLVEUFUBPPQE-UHFFFAOYSA-N	375.253	3.349	0	30	GGAC	
O[C@@H](CNCCNc1ccc(C(F)(F)F)cn1)CSc1ccc(F)cc1	4299480	RJXGSUDPEJLDNL-AWEZNQCLSA-N	389.418	3.394	0	30	GGAC	
Nc1cc(=O)[nH]c(SCc2ccc(C(=O)Oc3ccc(F)cc3F)cc2)n1	1044571	ORNWSGFKDHTBKD-UHFFFAOYSA-N	389.383	3.142	0	30	GGAC	
CCOC(=O)N[C@@](Nc1ccc(F)c(F)c1F)(C(=O)OCC)C(F)(F)F	3138067	FVFFXXRLOPTCOZ-ZDUSSCGKSA-N	388.264	3.084	0	30	GGAC	
COc1ccc(OC(=O)c2csc(COc3ccc4nonc4c3)n2)cc1	1039240	WANILFOCFZPORG-UHFFFAOYSA-N	383.385	3.486	0	30	GGAC	
O=C(N[C@H](C(=O)O)[C@@H]1CCCOC1)OCC1c2ccccc2-c2ccccc21	226772850	VDWWFIDPJIJIHR-VLIAUNLRSA-N	381.428	3.405	0	30	GGAC	
O=C(NCCc1cc(Br)c(O)c(Br)c1)C(F)(F)F	394557561	INLYUGKCSDPZSF-UHFFFAOYSA-N	390.981	3.138	0	30	GGAC	
O=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1	1031457	DHZKKEKNRIHWHR-UHFFFAOYSA-N	393.770	3.385	0	30	GGAC	
CCOC(=O)CCCCCC[C@H]1C(=O)NC(=O)N1CC[C@H](O)C1CCCCC1	38633380	XLZWPJLGBYQJNH-ROUUACIJSA-N	396.528	3.142	0	30	GGAC	
Cc1ccc(S(=O)(=O)O)c([C@]2(CCO)[C@@H](C)C[C@H]3[C@@H](O)CCC[C@]32C)c1	223593939	LGQWJYBMFSVTED-UYHBIPHVSA-N	382.522	3.069	0	30	GGAC	
COC(=O)c1sccc1NC(=S)Nc1ccccc1N1CCOCC1	1033570	RZBZKXPLCXCUPJ-UHFFFAOYSA-N	377.491	3.180	0	30	GGAC	
CO[C@H]1C[C@@H](CC(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1	725240619	RPEORNHHFRSUSC-GJZGRUSLSA-N	381.428	3.500	0	30	GGAC	
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)O)c1cnn(C)c1	226781686	XLIZBJKJZLQENH-FQEVSTJZSA-N	391.427	3.427	0	30	GGAC	
COc1ccc(-c2ocnc2C(=O)NCc2nn(-c3ccccc3)nc2C)cc1	1034893	XQSPWVRPKGJIDF-UHFFFAOYSA-N	389.415	3.169	0	30	GGAC	
Cc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2n1	4324251	GGHNKBJWKZZSEB-UHFFFAOYSA-N	385.464	3.193	0	30	GGAC	
CC(C)(C)OC(=O)N1CC[C@H](n2nc(Cc3ccccc3)c3c(N)ncnc32)C1	95930045	LOEPTXYJHWKKBY-HNNXBMFYSA-N	394.479	3.181	0	30	GGAC	
Cc1nnsc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C1CC1	1033912	NJLLLIIQTDGUCU-UHFFFAOYSA-N	390.469	3.310	0	30	GGAC	
CC(C)(C)OC(=O)[C@@]1(C(=O)O)CCCN1Cc1cccc(Br)c1	514278383	PDPOGPCOHNCHEI-KRWDZBQOSA-N	384.270	3.210	0	30	GGAC	
CCOC(=O)C=CSC=C(C)N1CCn2c(C(C)=O)cc(C(=O)OCC)c21	2265276547	XKPKSATWHLLZOH-UHFFFAOYSA-N	392.477	3.359	0	30	GGAC	
CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1cccc(F)c1)C(F)(F)F	3138031	PUROXRJHXPXEFH-KRWDZBQOSA-N	384.329	3.489	0	30	GGAC	
O=C(OCCS(=O)(=O)c1ncccc1C(F)(F)F)c1cccc(Cl)c1	1046951	OKQSPCNNIBTMLL-UHFFFAOYSA-N	393.770	3.385	0	30	GGAC	
Cn1c(Cc2nc(-c3cnccn3)no2)nnc1SCc1ccc(Cl)cc1	1040018	UEFDLDLWHVHSGB-UHFFFAOYSA-N	399.867	3.192	0	30	GGAC	
CC[C@H](C(=O)O[C@H](COCC(C)C)CN1CCN(C)CC1)c1ccccc1	22463045	JAHOJXDGNNONSL-SFTDATJTSA-N	376.541	3.012	0	30	GGAC	in-man
Cn1c(=O)c2c(-c3ccc(F)cc3)cc(-c3cccc(F)c3)nc2n(C)c1=O	1041501	YEYHWJFSAABMKC-UHFFFAOYSA-N	379.366	3.244	0	30	GGAC	
CCOC(=O)C(=CNc1ccc(Oc2cncc(Cl)c2)nc1)C(=O)OCC	2157621	NJZQNSOGWPKWON-UHFFFAOYSA-N	391.811	3.344	0	30	GGAC	
Cc1cc(C)n2c(SCC(=O)Nc3nc(C(C)(C)C)cs3)nnc2n1	1365283	LKJYFMNHEBECPB-UHFFFAOYSA-N	376.511	3.226	0	30	GGAC	
CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@](C)(C(=O)O)C1	95921554	HYYDOOFIRQWEEY-YWZLYKJASA-N	392.452	3.013	0	30	GGAC	
O[C@@H]1[C@@H]2[C@@H]3O[C@@H]3[C@@H]1[C@H]1[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl	575168138	VRHKKHANKOOSAH-SPUANKPHSA-N	396.912	3.452	0	30	GGAC	in-vitro
COc1ccc(NS(=O)(=O)c2ccccc2I)cc1	1040965	GJJOJIXKVNHBIP-UHFFFAOYSA-N	389.214	3.101	0	30	GGAC	
COc1cccc2c1c(NC(=O)c1cnn(-c3ccc(F)cc3)c1C)nn2C	1030504	DSDQRZOXSYGGES-UHFFFAOYSA-N	379.395	3.467	0	30	GGAC	
CN(CCC(=O)O)CCN(C)C(=O)OCC1c2ccccc2-c2ccccc21	950757523	NRPLNPNVTGVIGP-UHFFFAOYSA-N	382.460	3.274	0	30	GGAC	
O=C(NCc1ccc2c(c1)OCO2)C1CCN(C(=O)OCc2ccccc2)CC1	1032113	GNZVVDNBOPDJNZ-UHFFFAOYSA-N	396.443	3.080	0	30	GGAC	
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)cnc2cc(-c3ccccc3)nn12	1037353	OYSZUPHUSDPWJI-UHFFFAOYSA-N	384.848	3.465	0	30	GGAC	
COc1ccc(Br)c(C(=O)NCCc2ccc(OC)c(OC)c2)c1	1045865	DMEVRRMGBQGREU-UHFFFAOYSA-N	394.265	3.447	0	30	GGAC	
O=C1C[C@@H](S(=O)(=O)c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1	100393329	VKASYHNAFXBMRU-CQSZACIVSA-N	384.240	3.099	0	30	GGAC	
O=S(=O)(c1ccc(NC(=S)NC2CCCCC2)cc1)N1CCCCC1	1045491	SFQPIEBKFFVVTP-UHFFFAOYSA-N	381.567	3.480	0	30	GGAC	
Cc1nc[nH]c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	44320657	KQKZQUNUDSXBDR-FQEVSTJZSA-N	391.427	3.253	0	30	GGAC	
Cn1cncc1[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	230215127	JXOKXARHSXMPRG-LJQANCHMSA-N	377.400	3.085	0	30	GGAC	
Cc1noc(C)c1-c1nc(CSc2n[nH]c(=O)n2[C@@H](C)c2ccccc2)no1	1034086	TXJFVRBXPDXAOX-NSHDSACASA-N	398.448	3.128	0	30	GGAC	
CCOc1nn2c(-c3cc(OC)c(OC)cc3OC)nnc2c2ccccc12	33891556	NZCMLYVMGXLFPX-UHFFFAOYSA-N	380.404	3.369	0	30	GGAC	
O=S(=O)(Cc1noc(CSc2ccc(Cl)cc2)n1)c1ccccn1	1037483	HVNWUDKJXGSUJK-UHFFFAOYSA-N	381.866	3.384	0	30	GGAC	
COc1ccccc1NC(=O)NC1CCN(c2nccc(C(F)(F)F)n2)CC1	1048393	CTMCDPPJFBKYAU-UHFFFAOYSA-N	395.385	3.295	0	30	GGAC	
O[C@@H]1C[C@@H]2[C@H](C[C@H](O)[C@H]2/C=C(\Br)[C@@H](O)CCC2CCCCC2)O1	256007691	VUGKYGPJUXNQSS-NFCFJPTBSA-N	389.330	3.091	0	30	GGAC	
CCOc1ccc(CC(=O)N[C@@H](C)Cc2ccc(OC)c(OC)c2)cc1OC	5863562	UGBCLZKPTMPXNS-HNNXBMFYSA-N	387.476	3.401	0	30	GGAC	
CN1O[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]1c1ccccc1	254578566	TZELQNVMPUEKJX-XHSDSOJGSA-N	377.227	3.470	0	30	GGAC	
CCCc1cnc(N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)nc1	1032975	HPUBGISKGDSGQH-UHFFFAOYSA-N	391.475	3.355	0	30	GGAC	
Cn1c(CNC(=O)OC(C)(C)C)nnc1SCC(=O)c1ccc(Cl)cc1	1040280	USMUYBJNDGTMEW-UHFFFAOYSA-N	396.900	3.468	0	30	GGAC	
O=C(c1cccc2c1OCCCO2)N(Cc1ccccn1)Cc1ccccn1	1025725	NUMIAVUTEPJXDY-UHFFFAOYSA-N	375.428	3.481	0	30	GGAC	
O=C(NCc1ccc(S(=O)(=O)NC2CCCCC2)s1)c1ccccc1	1040383	YYVDJLRXWKLDGX-UHFFFAOYSA-N	378.519	3.289	0	30	GGAC	
COc1cc2c(cc1OC)[C@@H]1CN(C)CC[C@@H]1N=C2c1ccc(NC(C)=O)cc1	3780828	DCDXHGMCXGHXBM-PMACEKPBSA-N	393.487	3.301	0	30	GGAC	in-man
CCCC(=O)N1CCN(c2ncnc3c(-c4ccc(F)cc4)nsc23)CC1	1379892	XBOLNBIEGVKOGC-UHFFFAOYSA-N	385.468	3.341	0	30	GGAC	
O[C@H](CNCCNc1ccc(C(F)(F)F)cn1)CSc1ccc(F)cc1	4299479	RJXGSUDPEJLDNL-CQSZACIVSA-N	389.418	3.394	0	30	GGAC	
CCCc1c(C(=O)NC2CCN(C(=O)OCC)CC2)cnn1-c1ccccc1	1035099	REPXMCYCOOZPGU-UHFFFAOYSA-N	384.480	3.176	0	30	GGAC	
O=S(=O)(NCc1ccc(-c2csnn2)cc1)c1ccc(F)c(Cl)c1	1035022	SDLKPVYNCJXAQI-UHFFFAOYSA-N	383.857	3.476	0	30	GGAC	
COC(=O)c1ccc(S(=O)(=O)N(C2CCCCC2)C2CCCCC2)n1C	1029753	HVAUMARYRHPNCE-UHFFFAOYSA-N	382.526	3.468	0	30	GGAC	
Cc1noc(C)c1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	19924626	PDXPOPQHWANHPS-UHFFFAOYSA-N	388.777	3.321	0	30	GGAC	
COC(=O)[C@@H](CC(=O)O)Sc1nncn1-c1ccc(C2CC2)c2ccccc12	2265356096	VPXZPUHQGPOWGG-QGZVFWFLSA-N	397.456	3.406	0	30	GGAC	
Nc1cc(-c2ccc(OCCCC(=O)O)c(N)c2)ccc1OCCCC(=O)O	1995828	FFTZKJNDWLEIQY-UHFFFAOYSA-N	388.420	3.005	0	30	GGAC	
O=C(NC1CCN(C(=O)c2ccccc2Br)CC1)c1ccccc1	1044210	VKAFKDUFCDCDSB-UHFFFAOYSA-N	387.277	3.484	0	30	GGAC	
CCOC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)cc1	2048485856	CFGKGFAOPTZICC-QWHCGFSZSA-N	393.358	3.075	0	30	GGAC	
O=C(Nc1csc(Cc2c(Cl)cccc2Cl)n1)NN1CCOCC1	1047455	XZNQTQJKYULPMW-UHFFFAOYSA-N	387.292	3.409	0	30	GGAC	
COC(=O)[C@@H]1N(C(=O)CNCc2ccccc2)[C@H](c2ccccc2)SC1(C)C	33894842	RONZPIVXPXDNLA-PMACEKPBSA-N	398.528	3.371	0	30	GGAC	
O=C(C[C@H]1SC(N[C@H]2C[C@H]3C=C[C@H]2C3)=NC1=O)Nc1ccc(Cl)cc1	100241285	MGGIDKFASFZARY-LWWSYDQCSA-N	375.881	3.221	0	30	GGAC	
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ncc(Br)s2)CC1	44689906	FRDHLADUDMIZJE-UHFFFAOYSA-N	390.303	3.491	0	30	GGAC	
Cc1ncc(I)c(Cl)c1I	40544537	SQKGMABAEBSICQ-UHFFFAOYSA-N	379.366	3.253	0	30	GGAC	in-vitro
COC(=O)c1scc(Br)c1OS(=O)(=O)c1ccc(F)cc1	2146157	LMCDKYAKZYFSOH-UHFFFAOYSA-N	395.227	3.204	0	30	GGAC	
CN1C(=O)[C@@H](O)N=C(c2ccccc2Cl)c2cc(Br)ccc21	33895895	XJBIVRQAGCFPOL-OAHLLOKOSA-N	379.641	3.235	0	30	GGAC	
O[C@@H](COc1ccc(F)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1	19834751	POYZVUMNAYLQAL-MRXNPFEDSA-N	396.865	3.176	0	30	GGAC	
CON=C(Cn1ncc(N2CCCC2)c(Cl)c1=O)c1ccc(Cl)cc1	254626784	CGEVJIOKECMGHW-UHFFFAOYSA-N	381.263	3.201	0	30	GGAC	
CSC[C@H]1COc2c(c(C(F)(F)F)nn2C)CN1C(=O)OC(C)(C)C	725712289	UOOKNOSWLOVDAG-SECBINFHSA-N	381.420	3.300	0	30	GGAC	
CCOC(=O)c1ccc(-c2cn3c(I)cnc3cn2)cc1	217987182	WRWGWGGCTYMFOM-UHFFFAOYSA-N	393.184	3.178	0	30	GGAC	
Cc1nc(NC/C=C\COc2cccc(CN3CCCCC3)c2)[nH]c(=O)c1C	3838597	INJSHTCBZFXDQA-DAXSKMNVSA-N	382.508	3.420	0	30	GGAC	investigational
CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](C[C@@H](CO)N2C(=O)OCc2ccccc2)C1	309796108	IRIHPXWSQWONCW-OKZBNKHCSA-N	390.480	3.015	0	30	GGAC	
N[C@@H](Cc1ccc(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1)C(=O)O	221302437	AERIIAHGCHKTHD-QMMMGPOBSA-N	399.209	3.446	0	30	GGAC	
CSC[C@@H]1COc2c(c(C(F)(F)F)nn2C)CN1C(=O)OC(C)(C)C	725712290	UOOKNOSWLOVDAG-VIFPVBQESA-N	381.420	3.300	0	30	GGAC	
CC(C)(C)OC(=O)N1CCO[C@H](c2cn3c(Br)cccc3n2)C1	396166435	WQDIRHPSPQYWFA-LBPRGKRZSA-N	382.258	3.405	0	30	GGAC	
O=C(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(Br)cc1F	3045862	NGZDKNNRFGJFCG-UHFFFAOYSA-N	399.603	3.137	0	30	GGAC	
O[C@H](CSc1ccccc1)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1	19834673	AUFBUFJSMWPMLU-INIZCTEOSA-N	397.466	3.376	0	30	GGAC	
CCOC(=O)[C@@H]1C[C@@](C(=O)O)(c2ccc(Cl)cc2)CN1C(=O)OC(C)(C)C	1615773765	XJSANOXSLPHPRA-LIRRHRJNSA-N	397.855	3.235	0	30	GGAC	
Cc1nn(-c2ccccc2)nc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1	1035322	WOKREELBTKSZQM-UHFFFAOYSA-N	396.878	3.353	0	30	GGAC	
O=C1C[C@@H](c2ccccc2)C(=O)N1c1ccc(I)cc1	100207770	AVJZGUVSUVJDTM-AWEZNQCLSA-N	377.181	3.338	0	30	GGAC	
O=C(O)C[C@@H]1COCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21	685945698	MAORKYFFAYYKJB-JLTOFOAXSA-N	381.428	3.405	0	30	GGAC	
CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(Br)cc3n2)CC1	225280286	IPRMGCYZCMNJTP-UHFFFAOYSA-N	393.285	3.449	0	30	GGAC	
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@H](C=Cc1ccccc1)N1CSC[C@@H]21	2265276283	MBXWDSGZEQLRNI-LWYYNNOASA-N	376.481	3.263	0	30	GGAC	
CC(C)S(=O)(=O)c1cscc1NS(=O)(=O)c1ccc(Cl)cc1	1037608	ZYCATFYEHJNQNH-UHFFFAOYSA-N	379.912	3.384	0	30	GGAC	
COC(=O)c1c(I)[nH]c2ccc(Br)cc12	2265384952	JNYFLZXZMLHBTO-UHFFFAOYSA-N	379.979	3.322	0	30	GGAC	
O=c1[nH]nc(SCc2ccccc2Cl)n1-c1ccc2c(c1)OCCO2	13657737	SULPECJUWUMHBX-UHFFFAOYSA-N	375.837	3.278	0	30	GGAC	
CN(C)S(=O)(=O)Oc1ccc(-c2noc(-c3ccc(F)cc3Cl)n2)cc1	4390784	IHGGZUYBXZOZDV-UHFFFAOYSA-N	397.815	3.381	0	30	GGAC	
COc1cc(NC(=O)c2csc(-c3cccnc3)n2)ccc1N1CCOCC1	108647035	ZLVIIMJFPMAWST-UHFFFAOYSA-N	396.472	3.303	0	30	GGAC	
O=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1	32606112	SMUPUARPBURVSD-UHFFFAOYSA-N	392.436	3.284	0	30	GGAC	
COC(=O)[C@H]1N(C(=O)CNCc2ccccc2)[C@H](c2ccccc2)SC1(C)C	33894843	RONZPIVXPXDNLA-UXHICEINSA-N	398.528	3.371	0	30	GGAC	
CCOC(=O)[C@@](NC(=O)Cc1ccccc1)(Nc1ccc(F)cc1)C(F)(F)F	3103376	LAODLSDGRJOUSC-SFHVURJKSA-N	398.356	3.418	0	30	GGAC	
O=C(O)[C@H]1Cc2nc[nH]c2CN1C(=O)OCC1c2ccccc2-c2ccccc21	117997127	BVEHJVDGBLGYCN-HXUWFJFHSA-N	389.411	3.170	0	30	GGAC	
CCOC(=O)COc1c(OC)cc(/C=C2/C(=O)Nc3ccccc32)cc1OC	1616057436	NVUAVSYREJTCCS-OQLLNIDSSA-N	383.400	3.138	0	30	GGAC	
Clc1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1	1036079	SQKKHDIYOVVSHP-UHFFFAOYSA-N	381.852	3.083	0	30	GGAC	
CN1CCOc2ccc(S(=O)(=O)N3CCC[C@@H]3c3ccc(F)cc3)cc21	26377436	LJUXLNGSWFKQQJ-QGZVFWFLSA-N	376.453	3.180	0	30	GGAC	
Cn1c(C(=O)O)ccc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1	1029760	DTTYOQXDWZNRKM-UHFFFAOYSA-N	384.457	3.114	0	30	GGAC	
CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C[C@@H](CO)N2C(=O)OCc2ccccc2)C1	309796106	IRIHPXWSQWONCW-FGTMMUONSA-N	390.480	3.015	0	30	GGAC	
C[C@@H]1CCCN(C(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1	13657686	UDOHVVSSBQPTBY-OAHLLOKOSA-N	381.567	3.290	0	30	GGAC	
Cc1c(C)c(C)c(S(=O)(=O)NCCCN2C[C@H](C)O[C@H](C)C2)c(C)c1C	19924763	CPPPBHLGDPMPDS-OKILXGFUSA-N	382.570	3.006	0	30	GGAC	
CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OC)cc1	1033714	KXYRDJLPVONFST-INIZCTEOSA-N	393.395	3.059	0	30	GGAC	
CC1(C)O[C@@H]2C(Br)=C[C@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H]2O1	2265352252	YLMKMHMTHJUTRB-RSKIDKNISA-N	381.266	3.258	0	30	GGAC	
CCCCCCCCCCCC(=O)N(CC)[C@@H](CCCNC(=N)N)C(=O)O	112997729	ARXWAVXZIMFYNC-KRWDZBQOSA-N	384.565	3.472	0	30	GGAC	
Cn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H]1COc2ccccc2O1	1039195	AJEOQWCPYVPAGY-INIZCTEOSA-N	382.445	3.058	0	30	GGAC	
O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCSCC1	1048906	XQNCHVQLPAORJA-UHFFFAOYSA-N	379.347	3.462	0	30	GGAC	
CO[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)O)C1	725240537	MNGJVCMDPQPHPT-JLTOFOAXSA-N	381.428	3.500	0	30	GGAC	
O=C1NC(SCc2ccc(F)cc2)=NC1=Cc1ccc(-n2cncn2)cc1	2265276412	OITIQWLQVXNWBC-UHFFFAOYSA-N	379.420	3.167	0	30	GGAC	
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCCN)=[N+]1[B-]2(F)F	953075822	XESWEXDAPXALAA-UHFFFAOYSA-N	390.287	3.121	0	30	GGAC	
Nc1nc(CC(=O)Nc2ccc(CCCN[C@H](O)c3ccccc3)cc2)cs1	108647196	KCTKMZGPVOBMGI-HXUWFJFHSA-N	396.516	3.120	0	30	GGAC	
O=C(NC[C@]1(C(=O)O)CCCOC1)OCC1c2ccccc2-c2ccccc21	685945064	ROPSOULNRQHBBZ-JOCHJYFZSA-N	381.428	3.407	0	30	GGAC	
C[S@@](=O)(=NS(=O)(=O)c1cccc2nsnc12)c1ccc(Cl)cc1	13466353	MEQDAAOLZYLMRI-QFIPXVFZSA-N	387.895	3.190	0	30	GGAC	
CN1O[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]1c1ccccc1	136803629	TZELQNVMPUEKJX-PMPSAXMXSA-N	377.227	3.470	0	30	GGAC	
O=S(=O)(Cc1ccco1)Cc1nc(-c2ccc3c(c2)OCCO3)cs1	1035936	FNKJHEREWJGYCY-UHFFFAOYSA-N	377.443	3.289	0	30	GGAC	
O=S(=O)(NNc1ncccc1-n1cccc1)c1ccc(Cl)c(Cl)c1	1043634	YBGOQWAUSJAWPB-UHFFFAOYSA-N	383.260	3.485	0	30	GGAC	
Cc1nn(CCS(=O)(=O)c2ccc(Cl)cc2)c(C)c1Br	1038201	HORXPJNSRKQMMQ-UHFFFAOYSA-N	377.691	3.390	0	30	GGAC	
CCOC(=O)[C@@]1(C(F)(F)F)N=C(c2cccc(C)c2)OC(N2CCCCC2)=N1	4336762	RVYIVTHSNSJRSC-GOSISDBHSA-N	397.397	3.435	0	30	GGAC	
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C	6066690	AAPZMQVULRVUEU-NZDAKWCRSA-N	398.499	3.324	0	30	GGAC	
O=C(N[C@H](Cc1cnccn1)C(=O)O)OCC1c2ccccc2-c2ccccc21	208555882	HQHBUQSZODPWGE-HXUWFJFHSA-N	389.411	3.011	0	30	GGAC	
CC(=O)O[C@@H](COc1ccccc1C(C)=O)CN1CCN(c2ccccc2)CC1	32130323	UPACVPLWVRXAKD-OAQYLSRUSA-N	396.487	3.022	0	30	GGAC	
Cn1cc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cn1	96554864	OEFAOUQKIKHAEH-IBGZPJMESA-N	377.400	3.085	0	30	GGAC	
CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(S(C)(=O)=O)cc32)CC1	22042539	HCROLNHTLUQIOD-GOSISDBHSA-N	388.558	3.086	0	30	GGAC	
Cn1cnc(S(=O)(=O)NCc2c(Cl)cccc2Oc2ccccc2)c1	1032621	SSDYYUJQYNBQCN-UHFFFAOYSA-N	377.853	3.344	0	30	GGAC	
CCOc1ccc(Br)c(OCC)c1C(=O)NC[C@@H]1CCCN1CC	5650382	COUNHWNBSLLUAL-ZDUSSCGKSA-N	399.329	3.461	0	30	GGAC	
O=C(O)COc1ccc2c(c1)Oc1cc(O)ccc1[C@@]21OC(=O)c2ccccc21	118746265	MLAHSCWNWBHVDA-JOCHJYFZSA-N	390.347	3.424	0	30	GGAC	
C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)O)[C@H](O)/C=C\C(=O)O1	211759904	FHTCEVVYDAAWIA-UKHAXTBBSA-N	384.469	3.136	0	30	GGAC	
CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)C[C@](C)(C(=O)O)C1	95921557	HYYDOOFIRQWEEY-FOIQADDNSA-N	392.452	3.013	0	30	GGAC	
Cc1snc(S(=O)(=O)C(C#N)=NNc2cccc(C(F)(F)F)c2)c1C#N	254678029	LSRXUJYKGSBXMB-UHFFFAOYSA-N	399.379	3.065	0	30	GGAC	
COc1cc(OC)cc(C(C)(C)OC(=O)N[C@H](C(=O)O)[C@H](C)OC(C)(C)C)c1	4336687	SOQQTRRWZFYKMZ-LRDDRELGSA-N	397.468	3.322	0	30	GGAC	
CC(C)C(=O)N(CC(=O)Nc1sc2c(c1C(N)=O)CCCC2)C1CCCC1	4881622	GPJGUMCBFVQZSS-UHFFFAOYSA-N	391.537	3.092	0	30	GGAC	
O[C@@H](CSc1ccccc1)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1	19834671	AUFBUFJSMWPMLU-MRXNPFEDSA-N	397.466	3.376	0	30	GGAC	
O=C(NC(=S)NNc1ncc(C(F)(F)F)cc1Cl)c1cccs1	4394796	REFFHUGGSZHMHE-UHFFFAOYSA-N	380.804	3.447	0	30	GGAC	
O=C(N[C@@H](Cc1ccnnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21	685945695	KRPAHTMUKNZFPY-FQEVSTJZSA-N	389.411	3.011	0	30	GGAC	
O[C@H](CNCCNc1ncccc1C(F)(F)F)Cn1ccc2ccccc21	4299482	UFMTVOCZUJUSKF-OAHLLOKOSA-N	378.398	3.118	0	30	GGAC	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(CC(=O)O)cc1	2564740	NCKUHDNRRBEILD-INIZCTEOSA-N	379.453	3.296	0	30	GGAC	
O=C(NCCNc1nccc(C(F)(F)F)n1)c1cccc(C(F)(F)F)c1	4299502	IYCXTGGPBJWBRE-UHFFFAOYSA-N	378.276	3.356	0	30	GGAC	
Cc1nn(C)c2c1CN(C(=O)Cc1ccccc1)[C@@H](COc1ccccc1)CO2	1615773755	WKKKRSXFPGSXGB-IBGZPJMESA-N	391.471	3.140	0	30	GGAC	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C(C)=O)CC[C@@H]4[C@H]3CC(=O)[C@@]2(O)C1	2265351624	ONKSGFUNPKNOCF-UHLWOPODSA-N	390.520	3.460	0	30	GGAC	
COCCNC(=S)N(CCc1nc2ccccc2[nH]1)Cc1ccc(F)cc1	6187455	SITLGNDUKQUHHY-UHFFFAOYSA-N	386.496	3.268	0	30	GGAC	
Cc1cc(C)n(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)n1	1038160	UAUUOGHAUMVWMS-UHFFFAOYSA-N	390.412	3.218	0	30	GGAC	
O=C(c1ccc(C(F)(F)F)nc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	19616093	CVINAZRSYWFUSA-UHFFFAOYSA-N	390.365	3.221	0	30	GGAC	
CCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C	108646787	LZDRDKQZMVZNQR-WJDWOHSUSA-N	384.455	3.027	0	30	GGAC	
Cn1nc(C(F)(F)F)c(-c2ccccc2)c1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	239309216	HIAGULHIIKOHRY-IGQOVBAYSA-N	387.361	3.417	0	30	GGAC	
CCOC(=O)CN(Cc1ccccc1)C[C@H]1CCCN1C(=O)OC(C)(C)C	888084682	ACQXBVBVZXGPOB-GOSISDBHSA-N	376.497	3.451	0	30	GGAC	
Cc1nc(N2CCC(NC(=O)C=Cc3ccco3)CC2)cc(C(F)(F)F)n1	2265279573	ZJTOEUGYORSKDZ-UHFFFAOYSA-N	380.370	3.195	0	30	GGAC	
COC(=O)c1cc(I)cc(Cl)c1Br	575709410	CVZVYJDEZCWXDQ-UHFFFAOYSA-N	375.387	3.494	0	30	GGAC	
O=C1c2ccccc2[S@](=O)c2ccccc2S(=O)(=O)N1Cc1ccccc1	1044310	SKAUDJKFYNHRQE-AREMUKBSSA-N	397.477	3.198	0	30	GGAC	
CN1CCC[C@H](Oc2cccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c23)C1	40430976	CTUHJNJXPMROFF-ZDUSSCGKSA-N	389.459	3.127	0	30	GGAC	
O=C(N[C@H](Cn1cccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21	685944935	JOMKLUODADXTIR-HXUWFJFHSA-N	376.412	3.480	0	30	GGAC	
O=S(=O)(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1cccs1	1028465	PFRMFJTXSQOBCJ-UHFFFAOYSA-N	389.380	3.295	0	30	GGAC	
COc1cc(OC)cc(C(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c1	4336688	SOQQTRRWZFYKMZ-WBMJQRKESA-N	397.468	3.322	0	30	GGAC	
CCCC[Sn]1(CCCC)OC(=O)[C@@H](CC(=O)O)S1	195996107	LVYHWZLVISKZHG-QYUNTSNKSA-L	381.082	3.162	0	30	GGAC	
N[C@@H]1CCCO[C@H]1C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1	516861425	HASCWQPGOUQRBS-APWZRJJASA-N	389.883	3.354	0	30	GGAC	
Cc1nnsc1C(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1	1029700	AMJGNQGPWOQFEC-UHFFFAOYSA-N	393.925	3.462	0	30	GGAC	
CCOC(=O)CN(Cc1ccccc1)C[C@@H]1CCCN1C(=O)OC(C)(C)C	888084683	ACQXBVBVZXGPOB-SFHVURJKSA-N	376.497	3.451	0	30	GGAC	
CC(C)(C)OC(=O)N1CCN([S@@](=N)(=O)c2nc3ccccc3s2)CC1	1554770457	DQCTUAGXXGFJRH-RUZDIDTESA-N	382.511	3.170	0	30	GGAC	
C[C@@](/C=C/C(=O)O)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	1535543639	MEKHPLYYKJFFNI-ZJVMWOEPSA-N	381.384	3.009	0	30	GGAC	
O=S(=O)(c1sc(Br)cc1Br)N1CCCC1	1039590	RDMRLGZCKGULKJ-UHFFFAOYSA-N	375.107	3.058	0	30	GGAC	
O=C(NN1SNSNSN=C2C=CC=C2S1)C1CCCCC1	299803258	DKMKXPQHLNJBED-UHFFFAOYSA-N	375.570	3.325	0	30	GGAC	
CCOC(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2cc(C)nn2c1=O	4362565	ACSYOBBLSZCOTE-UHFFFAOYSA-N	380.231	3.336	0	30	GGAC	
O=C(OCc1ccccc1)c1cnc(N2CCSCC2)nc1C(F)(F)F	1026587	JRMKQAFHFYFOKP-UHFFFAOYSA-N	383.395	3.406	0	30	GGAC	
C/C=C/C(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1	20224031	UFJJLWYLIRBTFE-NSCUHMNNSA-N	391.397	3.337	0	30	GGAC	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)cc1	2153828	ZHVAOQYPIVBOBQ-UHFFFAOYSA-N	399.346	3.127	0	30	GGAC	
O=C(O)C[C@H]1COCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21	685945699	MAORKYFFAYYKJB-VBKZILBWSA-N	381.428	3.405	0	30	GGAC	
O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3F)CC2)C(=O)N1	6582273	UJOLPANGBUCHRV-HSZRJFAPSA-N	380.463	3.412	0	30	GGAC	
CSc1sc(C(=O)NC(=O)NCc2ccncc2)c(C)c1-c1ccno1	12367152	IXOSMEINMKDSRH-UHFFFAOYSA-N	388.474	3.468	0	30	GGAC	
CCOC(=O)C1=C(NS(=O)(=O)c2ccc(C)cc2)S[C@H]2CCCC[C@H]12	2265352274	YYTYSXPYJZCDQY-GJZGRUSLSA-N	381.519	3.354	0	30	GGAC	
CCOC(=O)c1nc(C)sc1-c1ccnn1S(=O)(=O)c1ccc(C)cc1	1031506	CWANZJJCFKVVDR-UHFFFAOYSA-N	391.474	3.037	0	30	GGAC	
CSc1nnc(SC)n1CCNC(=O)c1c(Cl)cccc1Cl	1023870	ZFPZJWARXQJVGN-UHFFFAOYSA-N	377.322	3.459	0	30	GGAC	
CO[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)O)C1	725240538	MNGJVCMDPQPHPT-VBKZILBWSA-N	381.428	3.500	0	30	GGAC	
CNC(=S)N(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1cccs1	2159019	VHQJDUMAUDRWBH-UHFFFAOYSA-N	388.967	3.182	0	30	GGAC	
CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C1CN(C(=O)OC(C)(C)C)C1	381100088	ZHXIGMXIPWXNLN-OALUTQOASA-N	388.508	3.165	0	30	GGAC	
CON=C(CS(=O)(=O)c1ccc(Br)cc1)c1ccc(OC)cc1	254522151	VUCUPKSHGXTBGP-UHFFFAOYSA-N	398.278	3.282	0	30	GGAC	
Cn1nc(C(F)(F)F)c(-c2ccccc2)c1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100293908	HIAGULHIIKOHRY-XDQVBPFNSA-N	387.361	3.417	0	30	GGAC	
O=S(=O)(c1cc(Br)c(Br)s1)N1CCCCC1	1039682	PPQFWXJOSMDUJW-UHFFFAOYSA-N	389.134	3.448	0	30	GGAC	
CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccccc1[N+](=O)[O-]	3627472	MICMKHYRWUPXSR-UHFFFAOYSA-N	388.420	3.298	0	30	GGAC	
O=C(O)c1n[nH]c2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	2265383542	APEKRBFYLOPPIG-UHFFFAOYSA-N	375.384	3.373	0	30	GGAC	
O=C(C[C@@H]1SC(N[C@H]2C[C@H]3C=C[C@H]2C3)=NC1=O)Nc1ccc(Cl)cc1	100241287	MGGIDKFASFZARY-GVARAGBVSA-N	375.881	3.221	0	30	GGAC	
O=S(=O)(c1ccccc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1	1029189	VPSYQDWJNBWFSX-UHFFFAOYSA-N	393.921	3.461	0	30	GGAC	
O=C(O)CN1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	70915606	HUVMLXYFRAJCRU-UHFFFAOYSA-N	380.444	3.028	0	30	GGAC	
O=C(N[C@@H](Cc1ncccn1)C(=O)O)OCC1c2ccccc2-c2ccccc21	2385676	ZYEBSBDLCHRWNS-IBGZPJMESA-N	389.411	3.011	0	30	GGAC	
CCOC(=O)c1cc(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2o1	1033455	TUBABVYRJGHQFI-UHFFFAOYSA-N	385.347	3.126	0	30	GGAC	
COc1cccc(OC)c1C(=O)NC(=O)Nc1c(F)c(F)c(F)c(F)c1F	4300529	LYZPOBCJCXGDMT-UHFFFAOYSA-N	390.264	3.361	0	30	GGAC	
O=C1N([C@H](O)C(Cl)(Cl)Cl)CNC1(c1ccccc1)c1ccccc1	33903606	UXTUMHQBXBTZOF-OAHLLOKOSA-N	385.678	3.008	0	30	GGAC	in-man
COc1cc(/C=C2\CCCn3c2nc2c(O)cccc2c3=O)cc(OC)c1O	28568301	YXEMVXFAVKFTEE-UKTHLTGXSA-N	380.400	3.159	0	30	GGAC	
CCCCNC(=O)OCCSCCS(=O)(=O)c1ccc(Cl)cc1	3083031	LZEZOFSELZNQOB-UHFFFAOYSA-N	379.931	3.373	0	30	GGAC	
O=C1C[C@H](S(=O)(=O)c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1	4377879	VKASYHNAFXBMRU-AWEZNQCLSA-N	384.240	3.099	0	30	GGAC	
COc1ccc([C@H]2c3c(nc(C)[nH]c3=O)Oc3c2c(=O)oc2ccccc32)cc1	13657810	JTAQFGRGCRQDJT-MRXNPFEDSA-N	388.379	3.479	0	30	GGAC	
CN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2ccccc2O1	34229602	KVJKVQJYBCILJM-OAQYLSRUSA-N	386.492	3.205	0	30	GGAC	
Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)CSCC(=O)O	1029139	QHSVINDNNLTNEP-UHFFFAOYSA-N	391.346	3.001	0	30	GGAC	
O=C(NN=Cc1cccc(Cl)c1)c1c(O)c2cccc3c2n(c1=O)CCC3	254510054	UPWXWFXVJACMNB-UHFFFAOYSA-N	381.819	3.071	0	30	GGAC	
CC(C)CC(=O)ON=Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)nc1	263631349	BJOBPMDVMHKOSF-UHFFFAOYSA-N	380.853	3.491	0	30	GGAC	
CC1(C)O[C@@H]2C(Br)=C[C@H](OC/C=C/c3ccccc3)[C@@H](O)[C@@H]2O1	2265352251	YLMKMHMTHJUTRB-BLAYFSCESA-N	381.266	3.258	0	30	GGAC	
CCOC(=O)c1cc(Sc2nc(-c3ccccc3)n[nH]2)cc(C(=O)OCC)n1	3138409	CLISEBFOMCPYCY-UHFFFAOYSA-N	398.444	3.371	0	30	GGAC	
O=C(N[C@@H](Cn1cccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21	685944934	JOMKLUODADXTIR-FQEVSTJZSA-N	376.412	3.480	0	30	GGAC	
CCOC(=O)c1c(C)nn(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1C	1043615	RFJYASDHLFMXBD-UHFFFAOYSA-N	389.411	3.466	0	30	GGAC	
Cc1noc(C)c1-c1nc(CSc2n[nH]c(=O)n2[C@H](C)c2ccccc2)no1	1034087	TXJFVRBXPDXAOX-LLVKDONJSA-N	398.448	3.128	0	30	GGAC	
O=C(O)[C@@H]1Cc2nc[nH]c2CN1C(=O)OCC1c2ccccc2-c2ccccc21	117997130	BVEHJVDGBLGYCN-FQEVSTJZSA-N	389.411	3.170	0	30	GGAC	
CC(C)(C)OC(=O)N1CCN([S@](=N)(=O)c2nc3ccccc3s2)CC1	1554770458	DQCTUAGXXGFJRH-VWLOTQADSA-N	382.511	3.170	0	30	GGAC	
CCOC(=O)c1cnc2c(c(C)nn2C)c1Sc1nnc(SC)s1	2142560	SPWWSZMFUALQFQ-UHFFFAOYSA-N	381.508	3.178	0	30	GGAC	
O=C(NC[C@@]1(C(=O)O)CCCOC1)OCC1c2ccccc2-c2ccccc21	685945065	ROPSOULNRQHBBZ-QFIPXVFZSA-N	381.428	3.407	0	30	GGAC	
O[C@H]1[C@H]2[C@H]3[C@@H]([C@H]1[C@@H]1O[C@@H]12)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C1(Cl)Cl	575168136	VRHKKHANKOOSAH-BOXQCYNMSA-N	396.912	3.452	0	30	GGAC	in-vitro
CCOC(=O)c1cc(-c2ccnn2C(=O)c2ccc(C(F)(F)F)cc2)on1	1048014	WOYMSHYGBBPKAR-UHFFFAOYSA-N	379.294	3.422	0	30	GGAC	
O=C1c2ccccc2C(=O)N1CNc1ccc(I)cc1F	1045036	DOLZIIYJOLPNMW-UHFFFAOYSA-N	396.159	3.096	0	30	GGAC	
O=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ncccc1O	31425025	LJVDLJDWXVPUAB-UHFFFAOYSA-N	391.339	3.252	0	30	GGAC	biogenic,in-vitro
O=C(Cc1c[nH]c2ccccc12)N[C@H](CCc1c[nH]c2ccccc12)C(=O)O	299754746	NZFHJQWKGHAVBM-HXUWFJFHSA-N	375.428	3.394	0	30	GGAC	
O=C(NCc1cccnc1)Nc1cccc(NC(=O)NCc2cccnc2)c1F	1024130	RPXLHFKLEKPZBK-UHFFFAOYSA-N	394.410	3.259	0	30	GGAC	
CCC[C@H](N)[C@@H](O)[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)C(O)=S	90414774	UIURKPDSKXKLAW-SLFFLAALSA-N	399.512	3.332	0	30	GGAC	
COC(=O)C(=CNc1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1	2265279544	MPPLJSULYJNPFQ-UHFFFAOYSA-N	381.837	3.249	0	30	GGAC	
O=C1SCC[C@H]1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1038084	WBQMJLJRZMTSBC-SECBINFHSA-N	393.330	3.035	0	30	GGAC	
CC(=O)Oc1ccc(-c2coc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)cc1	1043957	YFPWPHUQAVBEHF-UHFFFAOYSA-N	396.351	3.236	0	30	GGAC	biogenic
O=S(=O)(NNC(=S)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1	1047311	HHBGZGBRELNNSV-UHFFFAOYSA-N	376.290	3.173	0	30	GGAC	
Cc1noc(C)c1S(=O)(=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1	1032940	JTADUBMGMMLWHV-UHFFFAOYSA-N	376.463	3.061	0	30	GGAC	
O=C(O)c1ncn2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2	725262583	YURWDSRDSZICNI-UHFFFAOYSA-N	389.411	3.346	0	30	GGAC	
Cn1cc(C(=O)O)c(CNC(=O)OCC2c3ccccc3-c3ccccc32)n1	725240525	LLPQLDJDKHQSFR-UHFFFAOYSA-N	377.400	3.157	0	30	GGAC	
C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N)[C@@H]2SC1	39303247	PGRIZKHTKNBWQC-UTKZUKDTSA-N	392.480	3.002	0	30	GGAC	
NC(=O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1	1026328	SHQYAVJAGOQZRY-UHFFFAOYSA-N	376.434	3.454	0	30	GGAC	
O=C(O)c1nccnc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1	4307499	OYSPHLXCVNNLGZ-UHFFFAOYSA-N	380.326	3.046	0	30	GGAC	
CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1	1033903	ZODUISOKTTXHTP-UHFFFAOYSA-N	394.396	3.068	0	30	GGAC	
CCOC(=O)CCSC1=N[C@H](c2cccs2)C(C(=O)OCC)=C(C)N1	1025260	VYASJINKZZOVGZ-OAHLLOKOSA-N	382.507	3.272	0	30	GGAC	
C[C@@H]1CN(c2ccc3nnc(-c4ccc(C(F)(F)F)cc4)n3n2)C[C@@H](C)O1	4334798	ZNIXBRNPNSAPLT-VXGBXAGGSA-N	377.370	3.424	0	30	GGAC	
CC(C)(C)OC(=O)N1CCC(n2ccc(I)n2)CC1	116584567	MRCCQLQQQPQFEU-UHFFFAOYSA-N	377.226	3.060	0	30	GGAC	
CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(I)c1	238149556	GLWPVCILRGJQHW-LLVKDONJSA-N	391.205	3.332	0	30	GGAC	
O=C(NCc1ccnc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21	721332445	KVJOWRIWOVLNAV-UHFFFAOYSA-N	375.384	3.214	0	30	GGAC	
CC(C)(C)OC(=O)N1C(=O)C[C@@H](Cc2ccc(Br)cc2)[C@H]1C(=O)O	604972788	KFNRAELQSAGBGY-RISCZKNCSA-N	398.253	3.228	0	30	GGAC	
Cc1nn(-c2ccccc2)nc1CNS(=O)(=O)c1cccc2ccccc12	1034908	TZHJRHARAOZVGW-UHFFFAOYSA-N	378.457	3.207	0	30	GGAC	
O=C1c2ccccc2[S@@](=O)c2ccccc2S(=O)(=O)N1Cc1ccccc1	4375719	SKAUDJKFYNHRQE-SANMLTNESA-N	397.477	3.198	0	30	GGAC	
CCOc1ccccc1C(=O)NCC1(N2CCN(C3CC3)CC2)CCCCC1	72179573	NZCJBWNCSCYPKE-UHFFFAOYSA-N	385.552	3.298	0	30	GGAC	
COc1ccc2c(c1)c1nnc(SCC(=O)N(C)C3CCCCC3)nc1n2C	1366287	UJSXADGVYDNLGH-UHFFFAOYSA-N	399.520	3.408	0	30	GGAC	
CC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	6066700	PPHLHSSXDSBOAQ-DTAAKRQUSA-N	392.923	3.193	0	30	GGAC	
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)O)c1cnn(C)c1	226781680	XLIZBJKJZLQENH-HXUWFJFHSA-N	391.427	3.427	0	30	GGAC	
CCCc1ccc(S(=O)(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)cc1	1032589	YWIAAECEYCRWIL-UHFFFAOYSA-N	382.507	3.120	0	30	GGAC	
O=C(N[C@H](Cc1cncnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21	226854314	OWEHJEIYGWDZHJ-HXUWFJFHSA-N	389.411	3.011	0	30	GGAC	
O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(CCc2ccccc2)CC1	35600981	ACHOJMOSKAVEQP-UHFFFAOYSA-N	398.450	3.254	0	30	GGAC	
O=C(O)c1cnn2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2	725272224	IRRYSNUFKVODSW-UHFFFAOYSA-N	389.411	3.346	0	30	GGAC	
O=c1[nH]c2ccc([S@@](=O)CCN3CCC(Cc4ccccc4)CC3)cc2o1	90676934	RXYVUTNKSXMMJS-HHHXNRCGSA-N	384.501	3.183	0	30	GGAC	
CC(C)(C)OC(=O)N1CCCC[C@H]1c1ncc(I)[nH]1	145626728	VZRHVBOJVAOGRU-VIFPVBQESA-N	377.226	3.476	0	30	GGAC	
CO[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC[C@H]1C(=O)O	1535320930	UILGKMPRXOQDOG-UYAOXDASSA-N	381.428	3.357	0	30	GGAC	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C(C)=O)CC[C@@H]4[C@@H]3CC(=O)[C@@]2(O)C1	2265351622	ONKSGFUNPKNOCF-CEBLYAIPSA-N	390.520	3.460	0	30	GGAC	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NN=C1C(=O)N(C)c2ccccc21	254400953	XUYXJFPBOCVJCU-JTQLQIEISA-N	392.242	3.258	0	30	GGAC	
O=C(NCCn1cc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21	723259343	QKIIUECBEWUNDD-UHFFFAOYSA-N	377.400	3.120	0	30	GGAC	
COc1cccc(CNC(=O)CSc2nc3cccnc3s2)c1OC	1043162	CGWIKCMHNBIVTJ-UHFFFAOYSA-N	375.475	3.117	0	30	GGAC	
C[C@@H](c1ccccc1)n1c(SCc2cc(=O)oc3cc(O)ccc23)n[nH]c1=O	1033874	KLUMHGNMLVFBAN-LBPRGKRZSA-N	395.440	3.285	0	30	GGAC	
Cc1nn(Cc2nnc(SCC(=O)C(C)(C)C)o2)c(C)c1Br	1038365	QKOXDOQTKLQXIO-UHFFFAOYSA-N	387.303	3.401	0	30	GGAC	
CCN(CC)CCOC(=O)c1ccccc1-n1c(C)nc2ccccc2c1=O	2036001	JDHQWOBGHHYNPE-UHFFFAOYSA-N	379.460	3.193	0	30	GGAC	
O=C1CCN(CCOc2ccccc2)CCN1Cc1ccc(C(F)(F)F)nc1	19616104	GXGVUOUHGNPMPU-UHFFFAOYSA-N	393.409	3.214	0	30	GGAC	
C[Si](C)(C)CCOCn1c(S(C)(=O)=O)nc2nc(Cl)c(Cl)cc21	2265356094	UZCDKOGZVIGYDM-UHFFFAOYSA-N	396.372	3.454	0	30	GGAC	
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@@H](C=Cc1ccccc1)N1CSC[C@@H]21	2265276282	MBXWDSGZEQLRNI-FUMNGEBKSA-N	376.481	3.263	0	30	GGAC	
CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	5383230	QZHWBQCNOKNTPO-QCXBOOAISA-N	386.488	3.398	0	30	GGAC	
CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@@H](F)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	4744101	UOHQEFKIKABMNS-WSKNCWGTSA-N	382.516	3.019	0	30	GGAC	
CCOC(=O)N1CCC(O)(c2c(O[C@@H]3CCCCO3)ccc(F)c2F)CC1	202339176	HLINMWAUKWRNII-OAHLLOKOSA-N	385.407	3.310	0	30	GGAC	
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)n1C	1029752	HQMKZRXKVXKRGW-UHFFFAOYSA-N	398.484	3.203	0	30	GGAC	
CC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C	6031557	JKRMOSPJNPCGSZ-QNAHPZDQSA-N	398.499	3.420	0	30	GGAC	
CCCc1cnc(NCCNC[C@H](O)COc2ccc(Cl)c(Cl)c2)nc1	4299544	KYRVIANWYTYSDU-AWEZNQCLSA-N	399.322	3.177	0	30	GGAC	
O=C(N[C@@H](C(=O)O)[C@H]1CCCOC1)OCC1c2ccccc2-c2ccccc21	226772868	VDWWFIDPJIJIHR-VBKZILBWSA-N	381.428	3.405	0	30	GGAC	
Cc1ccccc1C1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCOCC2)O1	1036964	LYTFMCXQEMTMIU-UHFFFAOYSA-N	395.303	3.281	0	30	GGAC	
O=C1CCN(Cc2ccc(C(F)(F)F)nc2)CCN1CCc1ccccc1	19616385	SKWVCDMNLRXXJB-UHFFFAOYSA-N	377.410	3.377	0	30	GGAC	
O=S(=O)(Oc1cccnc1)c1cc(Br)c(Br)s1	6500246	QGEDLPCTSLEBJK-UHFFFAOYSA-N	399.085	3.436	0	30	GGAC	
COc1cc(COC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1	1044079	SVCRRIOXOOXURT-IBGZPJMESA-N	398.415	3.107	0	30	GGAC	
CCOC(=O)[C@@H](Sc1ncnc2c1sc1nc(C)cc(C)c12)C(C)=O	1035461	FIOVMPIBBUIZMH-ZDUSSCGKSA-N	375.475	3.469	0	30	GGAC	
N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	34023112	JBCNCYCPWLJXDO-RYUDHWBXSA-N	390.349	3.272	0	30	GGAC	
CC(C)(C)OC(=O)NCCc1nc2ccccc2n1Cc1ccc(C(=O)O)cn1	2265385586	NPYSHMXHTJXUSU-UHFFFAOYSA-N	396.447	3.245	0	30	GGAC	
O=C1CCN(Cc2ccc(C(F)(F)F)nc2)CCN1Cc1ccc(Cl)nc1	19615450	WPHLFEGJNULIKM-UHFFFAOYSA-N	398.816	3.383	0	30	GGAC	
CCOC(=O)CC(=O)CSc1nnc(NC(=O)c2ccc(Cl)cc2)s1	3137819	QEFHAHWZGSCVSL-UHFFFAOYSA-N	399.881	3.058	0	30	GGAC	
O=C(NC[C@@H](C(=O)O)[C@H]1CCOC1)OCC1c2ccccc2-c2ccccc21	1535336247	NUBLZCKYRFHIGG-IFXJQAMLSA-N	381.428	3.262	0	30	GGAC	
Cc1nc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)[nH]2)sc1C	6420592	XAVNRNWCWLGSFH-UHFFFAOYSA-N	380.520	3.406	0	30	GGAC	
CCOC(=O)[C@@H](Cc1cc(O)nc2ccccc12)NC(=O)c1ccc(Cl)cc1	2048484296	DINXJEAUFZETJE-GOSISDBHSA-N	398.846	3.498	0	30	GGAC	
COC(=O)[C@H](CC(=O)O)Sc1nncn1-c1ccc(C2CC2)c2ccccc12	2265356095	VPXZPUHQGPOWGG-KRWDZBQOSA-N	397.456	3.406	0	30	GGAC	
CC(C)CCCCCCCOCCOCCOCCOCCOCCO	5758309	PUJVHDGLFNDWDZ-UHFFFAOYSA-N	378.550	3.058	0	30	GGAC	
O=C(C[C@@H]1SC(N[C@H]2C[C@H]3C=C[C@H]2C3)=NC1=O)Nc1ccccc1Cl	100241309	BOKVJFHTLJCVEB-GVARAGBVSA-N	375.881	3.221	0	30	GGAC	
C[S@](=O)(=NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1	100217877	ZLSARVOYUMTUHB-HSZRJFAPSA-N	379.381	3.431	0	30	GGAC	
C[C@H]1CN(c2ncc(C(=O)OCc3ccccc3)c(C(F)(F)F)n2)C[C@@H](C)O1	13464966	VKPMETAQOIDOPZ-BETUJISGSA-N	395.381	3.466	0	30	GGAC	
CN(C)c1ccccc1NC(=S)NNC(=S)Nc1ccccc1N(C)C	38656208	QFIBJQLJFNQNQG-UHFFFAOYSA-N	388.566	3.007	0	30	GGAC	
CCOc1ccccc1NC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C	4325122	LITRNSCUBZBATB-UHFFFAOYSA-N	377.466	3.288	0	30	GGAC	
CCN(CC)C(=S)SCNC(=S)NCSC(=S)N(CC)CC	5452941	SPQBHESGHZSSMQ-UHFFFAOYSA-N	398.714	3.085	0	30	GGAC	
CC(C)C(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1	20224024	CXYKGDRBCMIXQG-UHFFFAOYSA-N	393.413	3.417	0	30	GGAC