smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOCn1cc(F)c(=O)n(C(=O)c2cccc(C(=O)Oc3nc(OC(=O)c4ccccc4)ccc3C#N)c2)c1=O	ZINC000001532934	551684054	/nfs/dbraw/zinc/68/40/54/551684054.db2.gz	WTSKMKRYHATLLL-UHFFFAOYSA-N	0	2	558.478	2.537	40	30	investigational	KFEBLN
CN(CCO)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1	ZINC000012532258	553386637	/nfs/dbraw/zinc/38/66/37/553386637.db2.gz	JLJROIXJDZGXLO-BUVRLJJBSA-N	0	2	513.532	2.968	40	30		KFEBLN
COc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCN3CCOCC3)C2=O)c([N+](=O)[O-])c1	ZINC000015910772	553540845	/nfs/dbraw/zinc/54/08/45/553540845.db2.gz	ZQARBZNSRLOOJW-VHAJSEAWSA-N	0	2	513.576	2.896	40	30		KFEBLN
COc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCN3CCOCC3)C2=O)c([N+](=O)[O-])c1	ZINC000015910774	553540890	/nfs/dbraw/zinc/54/08/90/553540890.db2.gz	ZQARBZNSRLOOJW-AGHKFTSRSA-N	0	2	513.576	2.896	40	30		KFEBLN
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N=C(O)N[C@H]2CCC[C@H](O)C2)cc1	ZINC000033902934	553976114	/nfs/dbraw/zinc/97/61/14/553976114.db2.gz	VFBAJFAMXTVSQA-ROUUACIJSA-N	0	2	510.012	2.817	40	30	in-vitro	KFEBLN
O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c1O	ZINC000059417912	554393884	/nfs/dbraw/zinc/39/38/84/554393884.db2.gz	HFTQCYZWYNJCEQ-YZSQISJMSA-N	0	2	504.551	2.959	40	30		KFEBLN
O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000059664843	554422043	/nfs/dbraw/zinc/42/20/43/554422043.db2.gz	YDZPMEWCPNRZLR-IOIPZLBWSA-N	0	2	557.694	2.848	40	30		KFEBLN
O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000059664848	554422004	/nfs/dbraw/zinc/42/20/04/554422004.db2.gz	YDZPMEWCPNRZLR-SHFPUHIPSA-N	0	2	557.694	2.848	40	30		KFEBLN
O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000059664854	554422007	/nfs/dbraw/zinc/42/20/07/554422007.db2.gz	YDZPMEWCPNRZLR-BKDRZCABSA-N	0	2	557.694	2.848	40	30		KFEBLN
O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000059664857	554422039	/nfs/dbraw/zinc/42/20/39/554422039.db2.gz	YDZPMEWCPNRZLR-BJRCPBJDSA-N	0	2	557.694	2.848	40	30		KFEBLN
O=C(C[C@H]1S/C(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccccc1	ZINC000097982125	554000066	/nfs/dbraw/zinc/00/00/66/554000066.db2.gz	XAZJTXALIDBVNA-NSQQNNOTSA-N	0	2	558.682	2.847	40	30		KFEBLN
O=C(CC1S/C(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccccc1	ZINC000097982125	554000062	/nfs/dbraw/zinc/00/00/62/554000062.db2.gz	XAZJTXALIDBVNA-NSQQNNOTSA-N	0	2	558.682	2.847	40	30		KFEBLN
O=C(C[C@@H]1S/C(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccccc1	ZINC000097982126	554000038	/nfs/dbraw/zinc/00/00/38/554000038.db2.gz	XAZJTXALIDBVNA-QVWSDTHPSA-N	0	2	558.682	2.847	40	30		KFEBLN
O=C(CC1S/C(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccccc1	ZINC000097982126	554000035	/nfs/dbraw/zinc/00/00/35/554000035.db2.gz	XAZJTXALIDBVNA-QVWSDTHPSA-N	0	2	558.682	2.847	40	30		KFEBLN
O=C(C[C@H]1S/C(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(C[C@H]2CCCO2)C1=O)Nc1ccccc1	ZINC000097982127	553999991	/nfs/dbraw/zinc/99/99/91/553999991.db2.gz	XAZJTXALIDBVNA-APOQHVOMSA-N	0	2	558.682	2.847	40	30		KFEBLN
O=C(CC1S/C(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(C[C@H]2CCCO2)C1=O)Nc1ccccc1	ZINC000097982127	553999986	/nfs/dbraw/zinc/99/99/86/553999986.db2.gz	XAZJTXALIDBVNA-APOQHVOMSA-N	0	2	558.682	2.847	40	30		KFEBLN
O=C(C[C@@H]1S/C(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(C[C@H]2CCCO2)C1=O)Nc1ccccc1	ZINC000097982128	554000075	/nfs/dbraw/zinc/00/00/75/554000075.db2.gz	XAZJTXALIDBVNA-RBWSBELBSA-N	0	2	558.682	2.847	40	30		KFEBLN
O=C(CC1S/C(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(C[C@H]2CCCO2)C1=O)Nc1ccccc1	ZINC000097982128	554000072	/nfs/dbraw/zinc/00/00/72/554000072.db2.gz	XAZJTXALIDBVNA-RBWSBELBSA-N	0	2	558.682	2.847	40	30		KFEBLN
O=C1Nc2ccc(Br)cc2C1=NNc1nncn1N=C1C(=O)Nc2ccc(Br)cc21	ZINC000100931848	554527492	/nfs/dbraw/zinc/52/74/92/554527492.db2.gz	NUFSJRHKXCKWDN-UHFFFAOYSA-N	0	2	530.140	2.776	40	30		KFEBLN
COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)S2)cc1OC	ZINC000101619726	554807594	/nfs/dbraw/zinc/80/75/94/554807594.db2.gz	KIYWKYXLLVPONW-QESWDSMOSA-N	0	2	597.679	2.862	40	30		KFEBLN
COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)S2)cc1OC	ZINC000101619735	554807560	/nfs/dbraw/zinc/80/75/60/554807560.db2.gz	KIYWKYXLLVPONW-VATWTLTGSA-N	0	2	597.679	2.862	40	30		KFEBLN
COc1ccc(NC(=O)CC2S/C(=N/c3ccc4c(c3)OCO4)N(CCN3CCOCC3)C2=O)c([N+](=O)[O-])c1	ZINC000102924102	555148553	/nfs/dbraw/zinc/14/85/53/555148553.db2.gz	OXEBXVJCTAMSCI-VQAHOFKPSA-N	0	2	557.585	2.625	40	30		KFEBLN
COc1ccc(NC(=O)CC2S/C(=N/c3ccc4c(c3)OCO4)N(CCN3CCOCC3)C2=O)c([N+](=O)[O-])c1	ZINC000102924109	555148475	/nfs/dbraw/zinc/14/84/75/555148475.db2.gz	OXEBXVJCTAMSCI-OZSVZHKOSA-N	0	2	557.585	2.625	40	30		KFEBLN
CCOc1ccccc1NC(=O)C[C@H]1S/C(=N\c2cccc(S(=O)(=O)N3CCOCC3)c2)N(C)C1=O	ZINC000102929245	555154690	/nfs/dbraw/zinc/15/46/90/555154690.db2.gz	CKMXMIMUVIXAIC-AGHKFTSRSA-N	0	2	532.644	2.696	40	30		KFEBLN
CCOc1ccccc1NC(=O)CC1S/C(=N\c2cccc(S(=O)(=O)N3CCOCC3)c2)N(C)C1=O	ZINC000102929245	555154688	/nfs/dbraw/zinc/15/46/88/555154688.db2.gz	CKMXMIMUVIXAIC-AGHKFTSRSA-N	0	2	532.644	2.696	40	30		KFEBLN
CCOc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2cccc(S(=O)(=O)N3CCOCC3)c2)N(C)C1=O	ZINC000102929250	555155058	/nfs/dbraw/zinc/15/50/58/555155058.db2.gz	CKMXMIMUVIXAIC-VHAJSEAWSA-N	0	2	532.644	2.696	40	30		KFEBLN
CCOc1ccccc1NC(=O)CC1S/C(=N\c2cccc(S(=O)(=O)N3CCOCC3)c2)N(C)C1=O	ZINC000102929250	555155055	/nfs/dbraw/zinc/15/50/55/555155055.db2.gz	CKMXMIMUVIXAIC-VHAJSEAWSA-N	0	2	532.644	2.696	40	30		KFEBLN
O=C(C[C@H]1S/C(=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccccc1	ZINC000102961212	555176646	/nfs/dbraw/zinc/17/66/46/555176646.db2.gz	XAZJTXALIDBVNA-QYAMTXDDSA-N	0	2	558.682	2.847	40	30		KFEBLN
O=C(CC1S/C(=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccccc1	ZINC000102961212	555176643	/nfs/dbraw/zinc/17/66/43/555176643.db2.gz	XAZJTXALIDBVNA-QYAMTXDDSA-N	0	2	558.682	2.847	40	30		KFEBLN
O=C(C[C@@H]1S/C(=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccccc1	ZINC000102961216	555176606	/nfs/dbraw/zinc/17/66/06/555176606.db2.gz	XAZJTXALIDBVNA-VFRCPJOSSA-N	0	2	558.682	2.847	40	30		KFEBLN
O=C(CC1S/C(=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccccc1	ZINC000102961216	555176602	/nfs/dbraw/zinc/17/66/02/555176602.db2.gz	XAZJTXALIDBVNA-VFRCPJOSSA-N	0	2	558.682	2.847	40	30		KFEBLN
COc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(CCN3CCOCC3)C2=O)c([N+](=O)[O-])c1	ZINC000102962187	555178484	/nfs/dbraw/zinc/17/84/84/555178484.db2.gz	ZQARBZNSRLOOJW-JOWZZTKRSA-N	0	2	513.576	2.896	40	30		KFEBLN
COc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(CCN3CCOCC3)C2=O)c([N+](=O)[O-])c1	ZINC000102962190	555178453	/nfs/dbraw/zinc/17/84/53/555178453.db2.gz	ZQARBZNSRLOOJW-PWKIUMOWSA-N	0	2	513.576	2.896	40	30		KFEBLN
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	ZINC000150402883	571478503	/nfs/dbraw/zinc/47/85/03/571478503.db2.gz	JYOBYKXWDWDTOD-FWMMNRQESA-N	0	2	684.739	2.627	40	30		KFEBLN
COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	ZINC000150402887	571478576	/nfs/dbraw/zinc/47/85/76/571478576.db2.gz	JYOBYKXWDWDTOD-FURAPDDHSA-N	0	2	684.739	2.627	40	30		KFEBLN
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	ZINC000408531588	572176586	/nfs/dbraw/zinc/17/65/86/572176586.db2.gz	HCACOEODDFGOGX-CYBMUJFWSA-N	0	2	508.228	2.810	40	30		KFEBLN
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	ZINC000408531603	572176776	/nfs/dbraw/zinc/17/67/76/572176776.db2.gz	HCACOEODDFGOGX-ZDUSSCGKSA-N	0	2	508.228	2.810	40	30		KFEBLN
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC	ZINC000408807251	1059571981	/nfs/dbraw/zinc/57/19/81/1059571981.db2.gz	GPGSUTQREFHXTN-OQLLNIDSSA-N	0	2	518.263	2.684	40	30		KFEBLN
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC	ZINC000408807809	1059573611	/nfs/dbraw/zinc/57/36/11/1059573611.db2.gz	LDCYCDSOBDXZFW-XNTDXEJSSA-N	0	2	502.264	2.978	40	30		KFEBLN
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC	ZINC000408809275	1059573356	/nfs/dbraw/zinc/57/33/56/1059573356.db2.gz	NRVSBLGFVVTVAL-MHWRWJLKSA-N	0	2	560.300	2.765	40	30		KFEBLN
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC	ZINC000408810859	1059015528	/nfs/dbraw/zinc/01/55/28/1059015528.db2.gz	QEUUMSLYMCNSEP-OVCLIPMQSA-N	0	2	547.261	2.886	40	30		KFEBLN
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC	ZINC000408813691	1059015435	/nfs/dbraw/zinc/01/54/35/1059015435.db2.gz	UXVGOAKQUHSPGV-MHWRWJLKSA-N	0	2	513.300	2.923	40	30		KFEBLN
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	ZINC000408814249	1059572873	/nfs/dbraw/zinc/57/28/73/1059572873.db2.gz	OPKFSQZFXNAMQT-MHWRWJLKSA-N	0	2	532.290	2.987	40	30		KFEBLN
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	ZINC000408846942	1059577061	/nfs/dbraw/zinc/57/70/61/1059577061.db2.gz	LQYQEFYQTRPCAO-VGOFMYFVSA-N	0	2	546.273	2.707	40	30		KFEBLN
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)c([N+](=O)[O-])c4)c(=O)n32)cc1	ZINC000408847415	1059577802	/nfs/dbraw/zinc/57/78/02/1059577802.db2.gz	MMCFHVJYRLANFG-CVGPFBNFSA-N	0	2	521.551	2.977	40	30		KFEBLN
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)c([N+](=O)[O-])c4)c(=O)n32)cc1	ZINC000408847417	1059016565	/nfs/dbraw/zinc/01/65/65/1059016565.db2.gz	MMCFHVJYRLANFG-LJJBLSSYSA-N	0	2	521.551	2.977	40	30		KFEBLN
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1	ZINC000408853773	1059577629	/nfs/dbraw/zinc/57/76/29/1059577629.db2.gz	RRSVRZGPSQJAEE-CVGPFBNFSA-N	0	2	521.551	2.977	40	30		KFEBLN
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1	ZINC000408853774	1059017017	/nfs/dbraw/zinc/01/70/17/1059017017.db2.gz	RRSVRZGPSQJAEE-LJJBLSSYSA-N	0	2	521.551	2.977	40	30		KFEBLN
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	ZINC000408947095	1059589737	/nfs/dbraw/zinc/58/97/37/1059589737.db2.gz	ZLHLEUAMDVCOKR-OQLLNIDSSA-N	0	2	547.261	2.886	40	30		KFEBLN
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I	ZINC000408948199	1059602548	/nfs/dbraw/zinc/60/25/48/1059602548.db2.gz	DZYHRSGBVWTOED-RIYZIHGNSA-N	0	2	516.247	2.698	40	30		KFEBLN
COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H](OC(N)=O)[C@H](OC)CCC=C(C)C(=O)NC(C(=O)C1=O)C2=O	ZINC000514287798	560036006	/nfs/dbraw/zinc/03/60/06/560036006.db2.gz	BKZZKHOQQRRSTK-IOLNBFKMSA-N	0	2	578.659	2.932	40	30	biogenic,in-vitro	KFEBLN
COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@@H](OC)CCC=C(C)C(=O)NC(C(=O)C1=O)C2=O	ZINC000514287799	560035973	/nfs/dbraw/zinc/03/59/73/560035973.db2.gz	BKZZKHOQQRRSTK-KNYGCPITSA-N	0	2	578.659	2.932	40	30	biogenic,in-vitro	KFEBLN
COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)CCC=C(C)C(=O)NC(C(=O)C1=O)C2=O	ZINC000514287800	560035980	/nfs/dbraw/zinc/03/59/80/560035980.db2.gz	BKZZKHOQQRRSTK-LFPKUKIYSA-N	0	2	578.659	2.932	40	30	biogenic,in-vitro	KFEBLN
COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@H](OC)CCC=C(C)C(=O)NC(C(=O)C1=O)C2=O	ZINC000514287801	560035998	/nfs/dbraw/zinc/03/59/98/560035998.db2.gz	BKZZKHOQQRRSTK-OESHOALESA-N	0	2	578.659	2.932	40	30	biogenic,in-vitro	KFEBLN
CO[C@H]1C=CC=C(C)C(=O)NC2C(=O)C(=O)C(OC)C(=C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000514287996	560035678	/nfs/dbraw/zinc/03/56/78/560035678.db2.gz	JBGGGJXLNZQZKM-HGADLEAYSA-N	0	2	576.643	2.708	40	30	biogenic,in-vitro	KFEBLN
COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(C(=O)C1=O)C2=O	ZINC000514287996	560035676	/nfs/dbraw/zinc/03/56/76/560035676.db2.gz	JBGGGJXLNZQZKM-HGADLEAYSA-N	0	2	576.643	2.708	40	30	biogenic,in-vitro	KFEBLN
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