smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[n-]cnc2c1nc(N1CC[C@@H](c3ccccc3)C1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004018103	560597217	/nfs/dbraw/zinc/59/72/17/560597217.db2.gz	BQDSOBROADHSRZ-VRQAJEBUSA-N	-1	3	413.434	-0.275	40	0		HBABHM
CC(=O)O[C@H]1[C@@H](C)O[C@@H](n2cnc3c2nc[n-]c3=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004880049	557609235	/nfs/dbraw/zinc/60/92/35/557609235.db2.gz	CUGASDHZRKHJKF-QATLCABASA-N	-1	3	408.367	-0.168	40	0		HBABHM
CC(=O)O[C@@H]1[C@H](n2cnc3c2nc[n-]c3=O)O[C@@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004880050	557609231	/nfs/dbraw/zinc/60/92/31/557609231.db2.gz	CUGASDHZRKHJKF-WYNKBTPXSA-N	-1	3	408.367	-0.168	40	0		HBABHM
CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000004899567	557611208	/nfs/dbraw/zinc/61/12/08/557611208.db2.gz	AMBKWKJGMIHTJR-SDADXPQNSA-N	-1	3	406.483	-0.209	40	0		HBABHM
C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000004899735	557611378	/nfs/dbraw/zinc/61/13/78/557611378.db2.gz	QGNVACHSSUTVGQ-APYUEPQZSA-N	-1	3	420.466	-0.653	40	0		HBABHM
CCOc1ccc(Nc2nc3c(nc[n-]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000006143339	557690687	/nfs/dbraw/zinc/69/06/87/557690687.db2.gz	XYOUMHBIKCGNOI-VYHVBIQSSA-N	-1	3	403.395	-0.127	40	0		HBABHM
CCOc1ccc(Nc2nc3c(nc[n-]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000006143340	557690636	/nfs/dbraw/zinc/69/06/36/557690636.db2.gz	XYOUMHBIKCGNOI-ZCTGUTNYSA-N	-1	3	403.395	-0.127	40	0		HBABHM
CCOc1ccc(Nc2nc3c(nc[n-]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000006143341	560739666	/nfs/dbraw/zinc/73/96/66/560739666.db2.gz	XYOUMHBIKCGNOI-SYEQVDHESA-N	-1	3	403.395	-0.127	40	0		HBABHM
CCOc1ccc(Nc2nc3c(nc[n-]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000006143342	560739619	/nfs/dbraw/zinc/73/96/19/560739619.db2.gz	XYOUMHBIKCGNOI-XZBIERFOSA-N	-1	3	403.395	-0.127	40	0		HBABHM
O=S(=O)(NN=c1nc(N2CCOCC2)nc(N2CCOCC2)[n-]1)c1ccccc1	ZINC000008615726	132331748	/nfs/dbraw/zinc/33/17/48/132331748.db2.gz	MSIDHTKKFPQMHH-UHFFFAOYSA-N	-1	3	421.483	-0.150	40	0		HBABHM
COC(=O)c1nc(N)[n-]c(=O)c1CCCCCc1c(C(=O)OC)nc(N)[nH]c1=O	ZINC000008653118	557798675	/nfs/dbraw/zinc/79/86/75/557798675.db2.gz	OAHZWUGPCQFNLZ-UHFFFAOYSA-N	-1	3	406.399	-0.454	40	0		HBABHM
Cc1ccc(C(=O)C(C2=Nc3nnc(N)n3C2=O)=c2[n-]c3nnc(N)n3c2=O)cc1	ZINC000008653216	557798632	/nfs/dbraw/zinc/79/86/32/557798632.db2.gz	SLQIUUWURMGOIQ-UHFFFAOYSA-N	-1	3	404.350	-0.006	40	0		HBABHM
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1	ZINC000008925963	557814891	/nfs/dbraw/zinc/81/48/91/557814891.db2.gz	IYKQBXOHXVPZNE-UHFFFAOYSA-N	-1	3	424.435	-0.590	40	0		HBABHM
CCOc1ccc(Nc2nc3c(nc[n-]c3=O)n2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000012082301	560777708	/nfs/dbraw/zinc/77/77/08/560777708.db2.gz	XYOUMHBIKCGNOI-CVGURMSBSA-N	-1	3	403.395	-0.127	40	0		HBABHM
CC(=O)O[C@@H]1[C@H](C)O[C@@H](n2cnc3c2nc[n-]c3=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000016926016	558809393	/nfs/dbraw/zinc/80/93/93/558809393.db2.gz	CUGASDHZRKHJKF-MBTARNQVSA-N	-1	3	408.367	-0.168	40	0		HBABHM
CC(=O)O[C@@H]1[C@@H](C)O[C@@H](n2cnc3c2nc[n-]c3=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000016926020	558809311	/nfs/dbraw/zinc/80/93/11/558809311.db2.gz	CUGASDHZRKHJKF-AVDFPGRQSA-N	-1	3	408.367	-0.168	40	0		HBABHM
Nc1nnc2n1C(=O)C(C(C(=O)c1cccc([O-])c1)=c1[nH]c3nnc(N)n3c1=O)=N2	ZINC000016942934	558809463	/nfs/dbraw/zinc/80/94/63/558809463.db2.gz	OALJZVALZLXPTM-UHFFFAOYSA-N	-1	3	406.322	-0.609	40	0		HBABHM
CS(=O)(=O)N1CCc2nc(C3CCN(C(=O)[C@@H]4CCCO4)CC3)[n-]c(=O)c2C1	ZINC000019572812	558931169	/nfs/dbraw/zinc/93/11/69/558931169.db2.gz	SRLUZQYMNXKUKF-HNNXBMFYSA-N	-1	3	410.496	-0.027	40	0		HBABHM
CS(=O)(=O)N1CCc2nc(C3CCN(C(=O)[C@H]4CCCO4)CC3)[n-]c(=O)c2C1	ZINC000019572815	558931165	/nfs/dbraw/zinc/93/11/65/558931165.db2.gz	SRLUZQYMNXKUKF-OAHLLOKOSA-N	-1	3	410.496	-0.027	40	0		HBABHM
COC[C@H]1CCCN1[C@H]1[C@@H](C[N-]S(=O)(=O)c2cccs2)O[C@@H](CO)[C@H]1O	ZINC000020465295	575367903	/nfs/dbraw/zinc/36/79/03/575367903.db2.gz	CIQPIKLBSWMGJH-XYTFPVCRSA-N	-1	3	406.526	-0.374	40	0	biogenic,in-vitro	HBABHM
COc1cc([O-])cc(C)c1C(=O)O[C@H]1[C@@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	ZINC000031160367	291166218	/nfs/dbraw/zinc/16/62/18/291166218.db2.gz	LOUBNBRAJPSMEC-MPESAESLSA-N	-1	3	408.363	-0.965	40	0	biogenic,in-vitro	HBABHM
COc1cc([O-])cc(C)c1C(=O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	ZINC000031160371	291166240	/nfs/dbraw/zinc/16/62/40/291166240.db2.gz	LOUBNBRAJPSMEC-RAEVTNRLSA-N	-1	3	408.363	-0.965	40	0	biogenic,in-vitro	HBABHM
O=C(COc1ccccc1)Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[n-]1	ZINC000034175526	559290286	/nfs/dbraw/zinc/29/02/86/559290286.db2.gz	CSOYVKQCJFQSMZ-DYEKYZERSA-N	-1	3	401.379	-0.222	40	0		HBABHM
O=C(COc1ccccc1)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1	ZINC000038967521	558819790	/nfs/dbraw/zinc/81/97/90/558819790.db2.gz	CSOYVKQCJFQSMZ-OUCADQQQSA-N	-1	3	401.379	-0.222	40	0		HBABHM
CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)[O-])CC1	ZINC000100778581	560726549	/nfs/dbraw/zinc/72/65/49/560726549.db2.gz	YYSSYARQJOJYIX-QNWHQSFQSA-N	-1	3	402.517	-0.566	40	0		HBABHM
Cc1noc(C)c1S(=O)(=O)[N-][C@@H]1C[C@H](Cn2cc(CN(C)C)nn2)[C@@H](O)[C@H]1O	ZINC000225510032	291168332	/nfs/dbraw/zinc/16/83/32/291168332.db2.gz	WDFPVQXOYIVMFI-NGFQHRJXSA-N	-1	3	414.488	-0.967	40	0	biogenic,in-vitro	HBABHM
C[C@]1(O)CC2(CCN(C(=O)[C@@H](N)CCC(=O)[O-])CC2)OC[C@@H]1n1ccc(N)nc1=O	ZINC000257245101	568788806	/nfs/dbraw/zinc/78/88/06/568788806.db2.gz	IOBNPHSXGMTWDW-LXIYXOSZSA-N	-1	3	423.470	-0.909	40	0		HBABHM
Nc1nc2c(c(N)n1)CC1(CCN(C(=O)CCNC(=O)c3cncc([O-])c3)CC1)O2	ZINC000257253755	568791284	/nfs/dbraw/zinc/79/12/84/568791284.db2.gz	KADQTLBHTQYSNR-UHFFFAOYSA-N	-1	3	413.438	-0.142	40	0		HBABHM
Nc1nc2c(c(N)n1)C[C@]1(CCN(C(=O)CCCNC(=O)c3cncc([O-])c3)C1)O2	ZINC000257271966	568796200	/nfs/dbraw/zinc/79/62/00/568796200.db2.gz	NAMXYWVGMHMUPI-IBGZPJMESA-N	-1	3	413.438	-0.142	40	0		HBABHM
Nc1nc2c(c(N)n1)C[C@@]1(CCN(C(=O)CCCNC(=O)c3cncc([O-])c3)C1)O2	ZINC000257271967	568796140	/nfs/dbraw/zinc/79/61/40/568796140.db2.gz	NAMXYWVGMHMUPI-LJQANCHMSA-N	-1	3	413.438	-0.142	40	0		HBABHM
CN(CC(=O)N1C[C@@H](O)[C@H](n2cc(F)c(=O)[n-]c2=O)C1)Cc1nc2ccccc2[nH]1	ZINC000257295838	568803224	/nfs/dbraw/zinc/80/32/24/568803224.db2.gz	RACLKDPGWOUDNW-HUUCEWRRSA-N	-1	3	416.413	-0.160	40	0		HBABHM
CC1(C)NC(=O)N(CC(=O)N2CCC[C@]3(Cc4c([nH]c(=O)[n-]c4=O)O3)CC2)C1=O	ZINC000257301249	568804680	/nfs/dbraw/zinc/80/46/80/568804680.db2.gz	RXRAAAPISJTPLS-GOSISDBHSA-N	-1	3	405.411	-0.096	40	0		HBABHM
CC1(C)NC(=O)N(CC(=O)N2CCC[C@@]3(Cc4c([nH]c(=O)[n-]c4=O)O3)CC2)C1=O	ZINC000257301250	568804890	/nfs/dbraw/zinc/80/48/90/568804890.db2.gz	RXRAAAPISJTPLS-SFHVURJKSA-N	-1	3	405.411	-0.096	40	0		HBABHM
C[C@]1(O)CC2(CCN(C(=O)[C@@H](N)CCC(=O)[O-])CC2)OC[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000257305894	568806317	/nfs/dbraw/zinc/80/63/17/568806317.db2.gz	SRZRXGUKCLPHHI-LXIYXOSZSA-N	-1	3	424.454	-0.785	40	0		HBABHM
Cc1cn([C@H]2CC3(CCN(C(=O)[C@@H](N)CC(=O)[O-])CC3)OC[C@]2(C)O)c(=O)[nH]c1=O	ZINC000257317613	568809689	/nfs/dbraw/zinc/80/96/89/568809689.db2.gz	VKMPUAHHBGLLKR-LXIYXOSZSA-N	-1	3	424.454	-0.867	40	0		HBABHM
C[C@]1(O)COC2(CCN(C(=O)[C@@H](N)CCC(=O)[O-])CC2)C[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000257338799	568815626	/nfs/dbraw/zinc/81/56/26/568815626.db2.gz	YZAGIAZQNNQSKC-LXIYXOSZSA-N	-1	3	424.454	-0.785	40	0		HBABHM
O=C(CN1CC(=O)[N-]C1=O)NCc1cccc([C@@H]2NC(=O)N[C@H]3OCCC[C@@H]23)c1	ZINC000257338866	568815575	/nfs/dbraw/zinc/81/55/75/568815575.db2.gz	YZFNYAAEKHTISS-JQFCIGGWSA-N	-1	3	401.423	-0.039	40	0		HBABHM
Cc1cc(=O)n2[n-]cc(C(=O)N3CCC[C@@](O)(CN4CCN(C)CC4)CC3)c2n1	ZINC000409412915	560723080	/nfs/dbraw/zinc/72/30/80/560723080.db2.gz	YWQGMDVRJGGGQD-FQEVSTJZSA-N	-1	3	402.499	-0.064	40	0		HBABHM
Cc1cc(=O)n2[n-]cc(C(=O)N3CCC[C@](O)(CN4CCN(C)CC4)CC3)c2n1	ZINC000409412916	560723075	/nfs/dbraw/zinc/72/30/75/560723075.db2.gz	YWQGMDVRJGGGQD-HXUWFJFHSA-N	-1	3	402.499	-0.064	40	0		HBABHM
NCCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575426328	569027105	/nfs/dbraw/zinc/02/71/05/569027105.db2.gz	RBPALUDYXIRUGJ-GHMZBOCLSA-N	-1	3	412.873	-0.855	40	0		HBABHM
NCCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575426329	569027074	/nfs/dbraw/zinc/02/70/74/569027074.db2.gz	RBPALUDYXIRUGJ-MNOVXSKESA-N	-1	3	412.873	-0.855	40	0		HBABHM
NCCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575426330	569027080	/nfs/dbraw/zinc/02/70/80/569027080.db2.gz	RBPALUDYXIRUGJ-QWRGUYRKSA-N	-1	3	412.873	-0.855	40	0		HBABHM
NCCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575426331	569027092	/nfs/dbraw/zinc/02/70/92/569027092.db2.gz	RBPALUDYXIRUGJ-WDEREUQCSA-N	-1	3	412.873	-0.855	40	0		HBABHM
C[C@@]1(O)CC2(CCN(C(=O)[C@@H](N)CCC(=O)[O-])CC2)OC[C@H]1n1ccc(N)nc1=O	ZINC000585284839	559121259	/nfs/dbraw/zinc/12/12/59/559121259.db2.gz	IOBNPHSXGMTWDW-VEVIJQCQSA-N	-1	3	423.470	-0.666	40	0		HBABHM