smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)OC[C@H](O)Cn1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004721740	570397457	/nfs/dbraw/zinc/39/74/57/570397457.db2.gz	KKNDIJWBRLPSFF-GFCCVEGCSA-N	1	1	380.449	-1.039	50	0		GAAAMO
CC(C)OC[C@@H](O)Cn1c(N2CC[NH+](C)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004721743	570397570	/nfs/dbraw/zinc/39/75/70/570397570.db2.gz	KKNDIJWBRLPSFF-LBPRGKRZSA-N	1	1	380.449	-1.039	50	0		GAAAMO
C[NH+]1CCN(c2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)CC1	ZINC000012340640	221183748	/nfs/dbraw/zinc/18/37/48/221183748.db2.gz	HDCQGHNJHFUBMS-PYSAPBNWSA-N	1	1	381.393	-2.935	50	0		GAAAMO
C[NH+]1CCN(c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC1	ZINC000012657772	221218183	/nfs/dbraw/zinc/21/81/83/221218183.db2.gz	HDCQGHNJHFUBMS-SQFXPHBZSA-N	1	1	381.393	-2.935	50	0	biogenic	GAAAMO
O=c1[nH]cnc2c1nc(N1CC[NH+](CCO)CC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000013306048	221265513	/nfs/dbraw/zinc/26/55/13/221265513.db2.gz	NSJDMSBFUJXXCX-ADGXKJENSA-N	1	1	396.404	-3.155	50	0	biogenic	GAAAMO
C[NH+]1CCN(c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)CC1	ZINC000017139032	221379598	/nfs/dbraw/zinc/37/95/98/221379598.db2.gz	HDCQGHNJHFUBMS-OEINEHKASA-N	1	1	381.393	-2.935	50	0		GAAAMO
Cn1c2nc(CN3CC[NH+](CCO)CC3)n(CCCO)c2c(=O)n(C)c1=O	ZINC000019360989	210244194	/nfs/dbraw/zinc/24/41/94/210244194.db2.gz	WGIMDILNMVKPNG-UHFFFAOYSA-N	1	1	380.449	-2.074	50	0		GAAAMO
COCCn1c(CN2CC[NH+](CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000020266511	570250708	/nfs/dbraw/zinc/25/07/08/570250708.db2.gz	NODWLWNCQWTAEJ-UHFFFAOYSA-N	1	1	380.449	-1.810	50	0		GAAAMO
Cn1c2nc(CN3CC[NH+](CCO)CC3)n(CC(N)=O)c2c(=O)n(C)c1=O	ZINC000020331695	207188359	/nfs/dbraw/zinc/18/83/59/207188359.db2.gz	JEORNRXCKDKAIK-UHFFFAOYSA-N	1	1	379.421	-2.971	50	0		GAAAMO
Cc1cn2c(nc3c2c(=O)n(CC(N)=O)c(=O)n3C)n1CC[NH+]1CCOCC1	ZINC000022615636	207257803	/nfs/dbraw/zinc/25/78/03/207257803.db2.gz	NTQYRAXCLZSNBJ-UHFFFAOYSA-N	1	1	389.416	-1.725	50	0		GAAAMO
CCOCCn1c(CN2CC[NH+](CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000022920647	570335791	/nfs/dbraw/zinc/33/57/91/570335791.db2.gz	ZWZLYAUOJKINPQ-UHFFFAOYSA-N	1	1	394.476	-1.420	50	0		GAAAMO
C[NH+]1CCN(c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1	ZINC000033836977	570423263	/nfs/dbraw/zinc/42/32/63/570423263.db2.gz	HDCQGHNJHFUBMS-QYVSTXNMSA-N	1	1	381.393	-2.935	50	0	biogenic	GAAAMO
Cn1c(=O)c2c(C(=O)NCCC[NH+]3CCOCC3)cc(=O)n(C)c2n(C)c1=O	ZINC000035422440	570354389	/nfs/dbraw/zinc/35/43/89/570354389.db2.gz	JWLGMHJEPUURSY-UHFFFAOYSA-N	1	1	391.428	-1.612	50	0		GAAAMO
Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CC[NH2+]C[C@@H]1C(=O)N1CCOCC1	ZINC000072131976	205306240	/nfs/dbraw/zinc/30/62/40/205306240.db2.gz	HPQCXVKCOLTFAO-OAHLLOKOSA-N	1	1	377.445	-1.021	50	0		GAAAMO
Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CC[NH2+]C[C@H]1C(=O)N1CCOCC1	ZINC000072131977	205306920	/nfs/dbraw/zinc/30/69/20/205306920.db2.gz	HPQCXVKCOLTFAO-HNNXBMFYSA-N	1	1	377.445	-1.021	50	0		GAAAMO
Cc1[nH+]cn(CC(=O)N2CCN(CC(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	ZINC000077380148	205360725	/nfs/dbraw/zinc/36/07/25/205360725.db2.gz	LNLAOJSNJPMSTO-CABCVRRESA-N	1	1	397.501	-1.102	50	0		GAAAMO
CC(=O)N1CCN(c2nc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)CC1	ZINC000077456592	136172157	/nfs/dbraw/zinc/17/21/57/136172157.db2.gz	QGPRIOMWYWGVQX-UONOGXRCSA-N	1	1	380.474	-1.280	50	0		GAAAMO
NC(=O)C1CCN(c2nc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)CC1	ZINC000077487316	136172190	/nfs/dbraw/zinc/17/21/90/136172190.db2.gz	LWAOIZGNOZJLJD-QWHCGFSZSA-N	1	1	380.474	-1.247	50	0		GAAAMO
C[C@@H]1C[N@H+](C[C@@H]2CN(C(=O)c3cc(=O)n(C)c(=O)n3C)C[C@@H]2CO)C[C@H](C)O1	ZINC000091624891	571019098	/nfs/dbraw/zinc/01/90/98/571019098.db2.gz	TXWZIJFIZJRPOX-LXTVHRRPSA-N	1	1	394.472	-1.126	50	0		GAAAMO
COCC[N@@H+](C)C[C@H]1C[C@H](CO)CN(C(=O)c2cc(=O)n(C)c(=O)n2C)C1	ZINC000092097437	211217439	/nfs/dbraw/zinc/21/74/39/211217439.db2.gz	LNBDXDLEGUZNTP-KGLIPLIRSA-N	1	1	382.461	-1.267	50	0		GAAAMO
COCC(=O)N1CCc2nc[nH]c2C12CCN(C(=O)[C@@H]1C[C@@H](O)C[NH2+]1)CC2	ZINC000095508676	222340112	/nfs/dbraw/zinc/34/01/12/222340112.db2.gz	SNPHYMNQTGOLHS-OCCSQVGLSA-N	1	1	377.445	-1.019	50	0		GAAAMO
O=c1[nH]cnc2c1nc(N1CC[NH+](CCO)CC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000096220819	222398174	/nfs/dbraw/zinc/39/81/74/222398174.db2.gz	NSJDMSBFUJXXCX-SDBHATRESA-N	1	1	396.404	-3.155	50	0	biogenic	GAAAMO
Cn1cnnc1CCNc1nc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1	ZINC000097307854	136188460	/nfs/dbraw/zinc/18/84/60/136188460.db2.gz	HZVHTAACHHFDLU-NWDGAFQWSA-N	1	1	378.462	-1.165	50	0		GAAAMO
Nc1n[nH]c(CCNc2nc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)n1	ZINC000097413363	136188276	/nfs/dbraw/zinc/18/82/76/136188276.db2.gz	PSWKOFBDTDUOBH-VHSXEESVSA-N	1	1	379.450	-1.593	50	0		GAAAMO
Cn1ncnc1CCNc1nc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1	ZINC000097797715	136188730	/nfs/dbraw/zinc/18/87/30/136188730.db2.gz	NYNWLWRAMDJZOO-NWDGAFQWSA-N	1	1	378.462	-1.165	50	0		GAAAMO
C[NH+]1CCN(c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)CC1	ZINC000169692033	570621549	/nfs/dbraw/zinc/62/15/49/570621549.db2.gz	HDCQGHNJHFUBMS-ZRPKBAQZSA-N	1	1	381.393	-2.935	50	0		GAAAMO
CC(=O)N1CCN(C(=O)C[N@H+]2C[C@@H](O)[C@H](N(C)CC(=O)OC(C)(C)C)C2)CC1	ZINC000225844056	570625261	/nfs/dbraw/zinc/62/52/61/570625261.db2.gz	QWIVGYCBTZNRBR-HZPDHXFCSA-N	1	1	398.504	-1.004	50	0		GAAAMO
CC(=O)N1CCN(C(=O)C[N@@H+]2C[C@@H](O)[C@H](N(C)CC(=O)OC(C)(C)C)C2)CC1	ZINC000225844056	570625260	/nfs/dbraw/zinc/62/52/60/570625260.db2.gz	QWIVGYCBTZNRBR-HZPDHXFCSA-N	1	1	398.504	-1.004	50	0		GAAAMO
CC(=O)N1CCN(C(=O)C[N@H+]2C[C@@H](O)[C@@H](N(C)CC(=O)OC(C)(C)C)C2)CC1	ZINC000225844076	570625253	/nfs/dbraw/zinc/62/52/53/570625253.db2.gz	QWIVGYCBTZNRBR-JKSUJKDBSA-N	1	1	398.504	-1.004	50	0		GAAAMO
CC(=O)N1CCN(C(=O)C[N@@H+]2C[C@@H](O)[C@@H](N(C)CC(=O)OC(C)(C)C)C2)CC1	ZINC000225844076	570625252	/nfs/dbraw/zinc/62/52/52/570625252.db2.gz	QWIVGYCBTZNRBR-JKSUJKDBSA-N	1	1	398.504	-1.004	50	0		GAAAMO
O=c1[nH]cnc2c1nc(N1CC[NH+](CCO)CC1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000239165221	527553568	/nfs/dbraw/zinc/55/35/68/527553568.db2.gz	NSJDMSBFUJXXCX-JDTTZNEISA-N	1	1	396.404	-2.742	50	0		GAAAMO
C[NH+]1CCN(c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)CC1	ZINC000239309005	570827080	/nfs/dbraw/zinc/82/70/80/570827080.db2.gz	HDCQGHNJHFUBMS-ISCDUZKHSA-N	1	1	381.393	-2.523	50	0		GAAAMO
CC(C)C[N@H+]1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@H]1CCO	ZINC000952973823	1075089191	/nfs/dbraw/zinc/08/91/91/1075089191.db2.gz	OZQSHRIOQZRXGI-CYBMUJFWSA-N	1	1	388.490	-1.203	50	0		GAAAMO
CC(C)C[N@@H+]1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@H]1CCO	ZINC000952973823	1075089190	/nfs/dbraw/zinc/08/91/90/1075089190.db2.gz	OZQSHRIOQZRXGI-CYBMUJFWSA-N	1	1	388.490	-1.203	50	0		GAAAMO
CC(C)C[N@H+]1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@@H]1CCO	ZINC000952973869	1075089218	/nfs/dbraw/zinc/08/92/18/1075089218.db2.gz	OZQSHRIOQZRXGI-ZDUSSCGKSA-N	1	1	388.490	-1.203	50	0		GAAAMO
CC(C)C[N@@H+]1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@@H]1CCO	ZINC000952973869	1075089216	/nfs/dbraw/zinc/08/92/16/1075089216.db2.gz	OZQSHRIOQZRXGI-ZDUSSCGKSA-N	1	1	388.490	-1.203	50	0		GAAAMO