smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c(N)c(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(C)c1=O	ZINC000012599606	553400835	/nfs/dbraw/zinc/40/08/35/553400835.db2.gz	VZUZKNMGQUPPTJ-UHFFFAOYSA-N	0	2	517.476	0.415	50	5		KCBALN
CCOC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000016662125	553571261	/nfs/dbraw/zinc/57/12/61/553571261.db2.gz	UBIKQHQSALZYPH-MRXNPFEDSA-N	0	2	508.509	0.957	50	5		KCBALN
CCOC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000016662127	553571302	/nfs/dbraw/zinc/57/13/02/553571302.db2.gz	UBIKQHQSALZYPH-INIZCTEOSA-N	0	2	508.509	0.957	50	5		KCBALN
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(C)=O	ZINC000028818885	553843744	/nfs/dbraw/zinc/84/37/44/553843744.db2.gz	VKVDYPHLGLIXAG-URVUXULASA-N	0	2	544.517	0.560	50	5	biogenic	KCBALN
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(C)=O	ZINC000028818889	553843627	/nfs/dbraw/zinc/84/36/27/553843627.db2.gz	VKVDYPHLGLIXAG-RZUBCFFCSA-N	0	2	544.517	0.560	50	5	biogenic	KCBALN
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(C)=O	ZINC000058503133	554364447	/nfs/dbraw/zinc/36/44/47/554364447.db2.gz	VKVDYPHLGLIXAG-ONTIZHBOSA-N	0	2	544.517	0.560	50	5	biogenic	KCBALN
CCOC(=O)[C@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](O)c1ccc(O)c([N+](=O)[O-])c1	ZINC000097949581	553802229	/nfs/dbraw/zinc/80/22/29/553802229.db2.gz	RMWOBKBRQYCIRT-WOJBJXKFSA-N	0	2	524.508	0.448	50	5		KCBALN
CCOC(=O)[C@@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](O)c1ccc(O)c([N+](=O)[O-])c1	ZINC000097949582	553802281	/nfs/dbraw/zinc/80/22/81/553802281.db2.gz	RMWOBKBRQYCIRT-VQTJNVASSA-N	0	2	524.508	0.448	50	5		KCBALN
CCOC(=O)[C@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H](O)c1ccc(O)c([N+](=O)[O-])c1	ZINC000097949583	553802264	/nfs/dbraw/zinc/80/22/64/553802264.db2.gz	RMWOBKBRQYCIRT-UXHICEINSA-N	0	2	524.508	0.448	50	5		KCBALN
CCOC(=O)[C@@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H](O)c1ccc(O)c([N+](=O)[O-])c1	ZINC000097949584	553802257	/nfs/dbraw/zinc/80/22/57/553802257.db2.gz	RMWOBKBRQYCIRT-PMACEKPBSA-N	0	2	524.508	0.448	50	5		KCBALN
O=c1[nH]c(=S)[nH]c(O)c1C(c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1)c1c(=O)[nH]c(=S)[nH]c1O	ZINC000100530769	554410404	/nfs/dbraw/zinc/41/04/04/554410404.db2.gz	CIWDOMQDXGPUOQ-UHFFFAOYSA-N	0	2	527.540	0.552	50	5		KCBALN
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)N[C@@H](Cc1cc2ccc3cccc4ccc(c1)c2c34)C(=O)[O-]	ZINC000101446045	554774080	/nfs/dbraw/zinc/77/40/80/554774080.db2.gz	JAMUTBFYJXPOMS-GSDHBNRESA-N	0	2	603.676	0.923	50	5		KCBALN
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3O)CC2)cc1C(N)=O	ZINC000102799111	555072189	/nfs/dbraw/zinc/07/21/89/555072189.db2.gz	TWABQGWFFAEDDR-UHFFFAOYSA-N	0	2	592.612	0.685	50	5		KCBALN
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc1-2)OC(C)=O	ZINC000102815934	555075950	/nfs/dbraw/zinc/07/59/50/555075950.db2.gz	VKVDYPHLGLIXAG-JAXLGGSGSA-N	0	2	544.517	0.560	50	5	biogenic	KCBALN