smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1c(NC(=O)[C@@H]2CC[C@H](C[NH+]3CCOCC3)O2)sc(C)c1-c1ccc(C)cc1	ZINC001353526187	1068274040	/nfs/dbraw/zinc/27/40/40/1068274040.db2.gz	HUHWBGAIXKSNHO-UXHICEINSA-N	1	2	472.607	4.027	20	10		JICDLO
O=C(CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)Nc1ccc(-n2cc[nH+]c2)cc1	ZINC001349615274	1066860540	/nfs/dbraw/zinc/86/05/40/1066860540.db2.gz	LTDYFDMQWIWZEO-CPNJWEJPSA-N	1	2	452.536	4.241	20	10		JICDLO
Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)N2CC[NH+](C)CC2)c1	ZINC001317782509	1066685555	/nfs/dbraw/zinc/68/55/55/1066685555.db2.gz	CNSMDTFZTVKYBN-UHFFFAOYSA-N	1	2	450.970	4.387	20	10		JICDLO
CN(CCC[NH2+]Cc1cc(Br)cc(Br)c1O)C(=O)OC(C)(C)C	ZINC001200203431	1067838805	/nfs/dbraw/zinc/83/88/05/1067838805.db2.gz	BFBZPCBWQAZBKA-UHFFFAOYSA-N	1	2	452.187	4.264	20	10		JICDLO
COc1ccc(N2CCN(c3nnc(C(C)(C)C)n3CCCc3cccc(C)[nH+]3)CC2)cc1F	ZINC001315513695	1064456222	/nfs/dbraw/zinc/45/62/22/1064456222.db2.gz	ZWGVMTNLWRGQDP-UHFFFAOYSA-N	1	2	466.605	4.386	20	10		JICDLO
COc1cc(Br)cc(C[N@@H+]2CC3(CCOCC3)[C@H]2c2cnn(CC(C)C)c2)c1O	ZINC000849478110	1069046774	/nfs/dbraw/zinc/04/67/74/1069046774.db2.gz	FGQBSGCHKJCUIQ-OAQYLSRUSA-N	1	2	464.404	4.370	20	10		JICDLO
COc1cc(Br)cc(C[N@H+]2CC3(CCOCC3)[C@H]2c2cnn(CC(C)C)c2)c1O	ZINC000849478110	1069046794	/nfs/dbraw/zinc/04/67/94/1069046794.db2.gz	FGQBSGCHKJCUIQ-OAQYLSRUSA-N	1	2	464.404	4.370	20	10		JICDLO
Cc1ccc(N2CC[C@H]([NH2+]Cc3cc(Br)cc(Br)c3O)C2=O)cc1	ZINC001200581964	1068948333	/nfs/dbraw/zinc/94/83/33/1068948333.db2.gz	WEMLGWFSIZBHNJ-INIZCTEOSA-N	1	2	454.162	4.121	20	10		JICDLO
Cc1ccc(N2CC[C@@H]([NH2+]Cc3cc(Br)cc(Br)c3O)C2=O)cc1	ZINC001200581965	1068948462	/nfs/dbraw/zinc/94/84/62/1068948462.db2.gz	WEMLGWFSIZBHNJ-MRXNPFEDSA-N	1	2	454.162	4.121	20	10		JICDLO
COc1ccc(N2CCC[N@H+](CC(=O)N(CC(F)(F)F)c3ccc(Cl)cc3)CC2)cc1	ZINC001317886856	1066756516	/nfs/dbraw/zinc/75/65/16/1066756516.db2.gz	OHUMTTRWPNZXEX-UHFFFAOYSA-N	1	2	455.908	4.456	20	10		JICDLO
COc1ccc(N2CCC[N@@H+](CC(=O)N(CC(F)(F)F)c3ccc(Cl)cc3)CC2)cc1	ZINC001317886856	1066756526	/nfs/dbraw/zinc/75/65/26/1066756526.db2.gz	OHUMTTRWPNZXEX-UHFFFAOYSA-N	1	2	455.908	4.456	20	10		JICDLO
O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)SC(=S)N1CCC[NH+]1CCOCC1	ZINC001321446041	1067131224	/nfs/dbraw/zinc/13/12/24/1067131224.db2.gz	AUUZDKRECVDFTQ-CPNJWEJPSA-N	1	2	493.994	4.432	20	10		JICDLO
O=C(COC(=O)c1ccccc1NN=C1C=CC(=O)C=C1)Nc1ccc(C[NH+]2CCOCC2)cc1	ZINC001317751656	1066667618	/nfs/dbraw/zinc/66/76/18/1066667618.db2.gz	JTNOKZWCRRLXAE-UHFFFAOYSA-N	1	2	474.517	4.435	20	10		JICDLO
COc1cc(Br)cc(C[N@@H+]2CC3(CCOCC3)[C@@H]2c2cnn(CC(C)C)c2)c1O	ZINC000849478107	1069046588	/nfs/dbraw/zinc/04/65/88/1069046588.db2.gz	FGQBSGCHKJCUIQ-NRFANRHFSA-N	1	2	464.404	4.370	20	10		JICDLO
COc1cc(Br)cc(C[N@H+]2CC3(CCOCC3)[C@@H]2c2cnn(CC(C)C)c2)c1O	ZINC000849478107	1069046608	/nfs/dbraw/zinc/04/66/08/1069046608.db2.gz	FGQBSGCHKJCUIQ-NRFANRHFSA-N	1	2	464.404	4.370	20	10		JICDLO