smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc(S(=O)(=O)c2ccc(NCN3C(=O)NC(=O)C(=O)C3=O)cc2)cc1	ZINC000001666223	557279500	/nfs/dbraw/zinc/27/95/00/557279500.db2.gz	JPOVFEACCADFBU-UHFFFAOYSA-N	0	2	402.388	0.959	40	0	in-vitro	HCABLN
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(N)=O	ZINC000008112956	569339651	/nfs/dbraw/zinc/33/96/51/569339651.db2.gz	AGGKVSWWMZLOBC-RIYZIHGNSA-N	0	2	411.370	0.931	40	0		HCABLN
CCC[C@H]1NC2(C(=O)NC(=O)NC2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12	ZINC000009972454	569326542	/nfs/dbraw/zinc/32/65/42/569326542.db2.gz	MZCHVIMTBWQPRQ-BMFZPTHFSA-N	0	2	420.425	0.822	40	0		HCABLN
CCC[C@H]1NC2(C(=O)NC(=O)NC2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]12	ZINC000015277556	569326800	/nfs/dbraw/zinc/32/68/00/569326800.db2.gz	MZCHVIMTBWQPRQ-KBMXLJTQSA-N	0	2	420.425	0.822	40	0		HCABLN
O=C(c1ccccc1)C(CCc1nn[nH]n1)(CCc1nn[nH]n1)CCc1nn[nH]n1	ZINC000016451259	558792413	/nfs/dbraw/zinc/79/24/13/558792413.db2.gz	USYBVOWBBCPOEB-UHFFFAOYSA-N	0	2	408.430	0.293	40	0		HCABLN
O=C([O-])[C@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[NH2+]CCO	ZINC000016778902	571307962	/nfs/dbraw/zinc/30/79/62/571307962.db2.gz	KAWQMYWAGDVKLH-LBPRGKRZSA-N	0	2	414.465	0.308	40	0		HCABLN
O=C([O-])[C@@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[NH2+]CCO	ZINC000016778904	571307981	/nfs/dbraw/zinc/30/79/81/571307981.db2.gz	KAWQMYWAGDVKLH-GFCCVEGCSA-N	0	2	414.465	0.308	40	0		HCABLN
COc1cccc(/C=c2/[nH]c(=O)/c(=C/c3cccc(OC)c3OC)[nH]c2=O)c1OC	ZINC000017746888	560869832	/nfs/dbraw/zinc/86/98/32/560869832.db2.gz	GRCRPGMWRAADHV-UKVBVZPVSA-N	0	2	410.426	0.755	40	0		HCABLN
Cc1c(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cnn1C	ZINC000019214707	558849741	/nfs/dbraw/zinc/84/97/41/558849741.db2.gz	GVZRDEAPIGAWTL-UHFFFAOYSA-N	0	2	414.509	0.859	40	0		HCABLN
CS(=O)(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3ccccn3)[nH]c(=O)c2C1	ZINC000019572627	558930667	/nfs/dbraw/zinc/93/06/67/558930667.db2.gz	WSAFNMUTRWMNMR-INIZCTEOSA-N	0	2	417.491	0.850	40	0		HCABLN
CS(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3ccccn3)[nH]c(=O)c2C1	ZINC000019572630	558930727	/nfs/dbraw/zinc/93/07/27/558930727.db2.gz	WSAFNMUTRWMNMR-MRXNPFEDSA-N	0	2	417.491	0.850	40	0		HCABLN
CS(=O)(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3cccnc3)[nH]c(=O)c2C1	ZINC000019572633	558930717	/nfs/dbraw/zinc/93/07/17/558930717.db2.gz	BPESRSRIHZGIBB-INIZCTEOSA-N	0	2	417.491	0.850	40	0		HCABLN
CS(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3cccnc3)[nH]c(=O)c2C1	ZINC000019572636	558930584	/nfs/dbraw/zinc/93/05/84/558930584.db2.gz	BPESRSRIHZGIBB-MRXNPFEDSA-N	0	2	417.491	0.850	40	0		HCABLN
COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3CN2CC[NH+](C)CC2)cc1	ZINC000022926961	291180044	/nfs/dbraw/zinc/18/00/44/291180044.db2.gz	OQLDQYURWIOFMZ-GBESFXJTSA-N	0	2	422.595	0.931	40	0	biogenic,in-vitro	HCABLN
O=c1cc(-c2ccccc2)oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12	ZINC000034011506	560087665	/nfs/dbraw/zinc/08/76/65/560087665.db2.gz	IRHAYEHCEVRWSB-QNDFHXLGSA-N	0	2	416.382	0.344	40	0	biogenic,in-vitro	HCABLN
COC(=O)c1ccc(NC(=O)CN2C(=O)S[C@@H]([C@H]3SC(=O)NC3=O)C2=O)cc1	ZINC000065090511	558970124	/nfs/dbraw/zinc/97/01/24/558970124.db2.gz	OGXYTEKHNLQIEC-MNOVXSKESA-N	0	2	423.428	0.827	40	0		HCABLN
COC(=O)c1ccc(NC(=O)CN2C(=O)S[C@H]([C@H]3SC(=O)NC3=O)C2=O)cc1	ZINC000065090512	558970112	/nfs/dbraw/zinc/97/01/12/558970112.db2.gz	OGXYTEKHNLQIEC-GHMZBOCLSA-N	0	2	423.428	0.827	40	0		HCABLN
CS(=O)(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C2CC2)CC4)C1	ZINC000100234658	559132975	/nfs/dbraw/zinc/13/29/75/559132975.db2.gz	MGHIUPMXKKAKMG-ZDUSSCGKSA-N	0	2	419.507	0.869	40	0		HCABLN
CS(=O)(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C2CC2)CC4)C1	ZINC000100234661	559132966	/nfs/dbraw/zinc/13/29/66/559132966.db2.gz	MGHIUPMXKKAKMG-CYBMUJFWSA-N	0	2	419.507	0.869	40	0		HCABLN
CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)[C@@H](C)O)CC4)[nH]n3c(=O)c2C1	ZINC000100243085	559133226	/nfs/dbraw/zinc/13/32/26/559133226.db2.gz	BLGXSUFXOPQITJ-GFCCVEGCSA-N	0	2	401.467	0.816	40	0		HCABLN
CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)[C@H](C)O)CC4)[nH]n3c(=O)c2C1	ZINC000100243087	559133186	/nfs/dbraw/zinc/13/31/86/559133186.db2.gz	BLGXSUFXOPQITJ-LBPRGKRZSA-N	0	2	401.467	0.816	40	0		HCABLN
COC(=O)c1ccc(NC(=O)CN2C(=O)S[C@@H]([C@@H]3SC(=O)NC3=O)C2=O)cc1	ZINC000101375885	559146669	/nfs/dbraw/zinc/14/66/69/559146669.db2.gz	OGXYTEKHNLQIEC-QWRGUYRKSA-N	0	2	423.428	0.827	40	0		HCABLN
COC(=O)c1ccc(NC(=O)CN2C(=O)S[C@H]([C@@H]3SC(=O)NC3=O)C2=O)cc1	ZINC000101375888	559146664	/nfs/dbraw/zinc/14/66/64/559146664.db2.gz	OGXYTEKHNLQIEC-WDEREUQCSA-N	0	2	423.428	0.827	40	0		HCABLN
CCOC(=O)CSc1nnc(NC(=O)CSc2nc(N)cc(=O)[nH]2)s1	ZINC000104556242	559161259	/nfs/dbraw/zinc/16/12/59/559161259.db2.gz	BUDCPXGPADCANG-UHFFFAOYSA-N	0	2	402.483	0.590	40	0		HCABLN
O=c1[nH]c(=S)[nH]c(O)c1CC(Cc1c(O)[nH]c(=S)[nH]c1=O)c1ccccc1	ZINC000111506625	560772000	/nfs/dbraw/zinc/77/20/00/560772000.db2.gz	BGTDPIIHUJBDKJ-UHFFFAOYSA-N	0	2	404.473	0.667	40	0		HCABLN
COc1ccc(CCn2c(=O)[nH]c(C(=O)[O-])c(C[NH+]3CCOCC3)c2=O)cc1OC	ZINC000222656133	568522399	/nfs/dbraw/zinc/52/23/99/568522399.db2.gz	NADQCCDBNPLXGH-UHFFFAOYSA-N	0	2	419.434	0.327	40	0		HCABLN
O=C([O-])c1[nH]c(=O)n(-c2cccc(Br)c2)c(=O)c1C[NH+]1CCOCC1	ZINC000222665536	568522777	/nfs/dbraw/zinc/52/27/77/568522777.db2.gz	FSMHZDLWDPLKGS-UHFFFAOYSA-N	0	2	410.224	0.819	40	0		HCABLN
O=C([O-])c1[nH]c(=O)n(-c2ccc(Br)cc2)c(=O)c1C[NH+]1CCOCC1	ZINC000222666030	568522874	/nfs/dbraw/zinc/52/28/74/568522874.db2.gz	ZCNPWYARGYZRBC-UHFFFAOYSA-N	0	2	410.224	0.819	40	0		HCABLN
CCC(=O)Nc1nnc(S(=O)(=O)Nc2nnc(SCC(=O)OC)s2)s1	ZINC000222997291	568533733	/nfs/dbraw/zinc/53/37/33/568533733.db2.gz	QMQYJRGOCHAVSA-UHFFFAOYSA-N	0	2	424.511	0.804	40	0		HCABLN
COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(C)=O)s2)s1	ZINC000223346590	568545908	/nfs/dbraw/zinc/54/59/08/568545908.db2.gz	ZWNJIWRNIQIKGJ-UHFFFAOYSA-N	0	2	410.484	0.414	40	0		HCABLN
COc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O	ZINC000226860568	559274091	/nfs/dbraw/zinc/27/40/91/559274091.db2.gz	TZLMIDBGXMYPRZ-UHFFFAOYSA-N	0	2	411.417	0.027	40	0		HCABLN
CC1=C(C(N)=O)CC2(CCN(C(=O)Cc3csc(NS(C)(=O)=O)n3)CC2)O1	ZINC000257308688	568807125	/nfs/dbraw/zinc/80/71/25/568807125.db2.gz	TXSMBSRSFSJWDI-UHFFFAOYSA-N	0	2	414.509	0.598	40	0		HCABLN
Cc1c2c(cc(=O)n1CC[NH+]1CCOCC1)[n-]n(-c1nc3ccccc3s1)c2=O	ZINC000334157119	568885681	/nfs/dbraw/zinc/88/56/81/568885681.db2.gz	DFCKDXFAPTZVAF-UHFFFAOYSA-O	0	2	412.495	0.985	40	0		HCABLN
CC(C)C(=O)N1CC2(C1)CN(C(=O)c1cccc(C(=O)[O-])c1)C[C@@H]1C[C@@H](O)C[N@@H+]12	ZINC000514288918	560033580	/nfs/dbraw/zinc/03/35/80/560033580.db2.gz	HBFUCNTTZGGPJD-DLBZAZTESA-N	0	2	401.463	0.513	40	0	biogenic,in-vitro	HCABLN
CC(C)C(=O)N1CC2(C1)CN(C(=O)c1cccc(C(=O)[O-])c1)C[C@@H]1C[C@@H](O)C[N@H+]12	ZINC000514288918	560033578	/nfs/dbraw/zinc/03/35/78/560033578.db2.gz	HBFUCNTTZGGPJD-DLBZAZTESA-N	0	2	401.463	0.513	40	0	biogenic,in-vitro	HCABLN
CC(C)C(=O)N1CC2(C1)CN(C(=O)c1cccc(C(=O)[O-])c1)C[C@H]1C[C@@H](O)C[N@@H+]12	ZINC000514288925	560033603	/nfs/dbraw/zinc/03/36/03/560033603.db2.gz	HBFUCNTTZGGPJD-IAGOWNOFSA-N	0	2	401.463	0.513	40	0	biogenic,in-vitro	HCABLN
CC(C)C(=O)N1CC2(C1)CN(C(=O)c1cccc(C(=O)[O-])c1)C[C@H]1C[C@@H](O)C[N@H+]12	ZINC000514288925	560033601	/nfs/dbraw/zinc/03/36/01/560033601.db2.gz	HBFUCNTTZGGPJD-IAGOWNOFSA-N	0	2	401.463	0.513	40	0	biogenic,in-vitro	HCABLN
C[NH+](C)CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575426082	569027172	/nfs/dbraw/zinc/02/71/72/569027172.db2.gz	MCGKYDCKDGQKEA-GFCCVEGCSA-N	0	2	424.928	0.778	40	0		HCABLN
C[NH+](C)CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575426083	569027151	/nfs/dbraw/zinc/02/71/51/569027151.db2.gz	MCGKYDCKDGQKEA-LBPRGKRZSA-N	0	2	424.928	0.778	40	0		HCABLN
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CC[NH+](C)C)[C@H]1CCS(=O)(=O)C1	ZINC000575426699	569027214	/nfs/dbraw/zinc/02/72/14/569027214.db2.gz	YJMOTVVFJLHFHZ-AWEZNQCLSA-N	0	2	404.510	0.433	40	0		HCABLN
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CC[NH+](C)C)[C@@H]1CCS(=O)(=O)C1	ZINC000575426700	569027196	/nfs/dbraw/zinc/02/71/96/569027196.db2.gz	YJMOTVVFJLHFHZ-CQSZACIVSA-N	0	2	404.510	0.433	40	0		HCABLN