smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S1(=O)C[C@@H](O)[C@H]([NH2+]Cc2ccccc2O)C1	ZINC000228414568	656109597	/nfs/dbraw/zinc/10/95/97/656109597.db2.gz	FXNVCSXPBFIGCZ-MWLCHTKSSA-N	1	0	257.311	-0.360	10	10		CBCERO
O=S(=O)([C@H]1CCS(=O)(=O)C1)[n+]1ccccc1	ZINC000005583133	296466005	/nfs/dbraw/zinc/46/60/05/296466005.db2.gz	JWBMUJUXJCNFCY-VIFPVBQESA-N	1	0	262.332	-0.661	10	10		CBCERO
C[C@H](O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1	ZINC000040459797	174269810	/nfs/dbraw/zinc/26/98/10/174269810.db2.gz	FKWKTIQFLAXRHJ-CBAPKCEASA-N	1	0	254.286	-0.535	10	10		CBCERO
CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CC[NH2+]CC2)c1	ZINC000262331786	525222776	/nfs/dbraw/zinc/22/27/76/525222776.db2.gz	VUELQNAFEDTWSE-UHFFFAOYSA-N	1	0	299.352	-0.191	10	10		CBCERO
CS(=O)(=O)NCC[NH2+]Cc1ccc(O)cc1O	ZINC000020203081	171067505	/nfs/dbraw/zinc/06/75/05/171067505.db2.gz	WEXNIOPFJUIYOV-UHFFFAOYSA-N	1	0	260.315	-0.263	10	10		CBCERO
NC(=O)CN(CC(N)=O)c1ccc(C[NH3+])cc1F	ZINC000061804220	527254375	/nfs/dbraw/zinc/25/43/75/527254375.db2.gz	FPKLZZZRXHFTKE-UHFFFAOYSA-N	1	0	254.265	-0.939	10	10		CBCERO
CN(C)c1ccc(CNC(=O)[C@H](N)CC(N)=O)cc1	ZINC000040825923	656005732	/nfs/dbraw/zinc/00/57/32/656005732.db2.gz	NBKDPGWFFFXOTQ-LLVKDONJSA-N	1	0	264.329	-0.429	10	10		CBCERO
COC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1	ZINC000040464095	174273357	/nfs/dbraw/zinc/27/33/57/174273357.db2.gz	XYSHRTVTLSBBLU-QMMMGPOBSA-N	1	0	268.269	-0.743	10	10		CBCERO
CS(=O)(=O)NCC[NH2+]Cc1cc2c(cc1O)OCO2	ZINC000042879591	351439611	/nfs/dbraw/zinc/43/96/11/351439611.db2.gz	AJKHLKBXRGBOSI-UHFFFAOYSA-N	1	0	288.325	-0.240	10	10		CBCERO
CS(=O)(=O)NCC[NH2+]Cc1ccc(O)c(O)c1	ZINC000020203025	171067525	/nfs/dbraw/zinc/06/75/25/171067525.db2.gz	XBVYKHADOVLLRG-UHFFFAOYSA-N	1	0	260.315	-0.263	10	10		CBCERO
NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1	ZINC000040459017	174269176	/nfs/dbraw/zinc/26/91/76/174269176.db2.gz	UJHZHCRWZSXGKU-UWVGGRQHSA-N	1	0	293.323	-0.556	10	10		CBCERO
CN(CC(=O)N1CC[NH2+]CC1)Cc1ccc(O)c(O)c1	ZINC000038031040	174024953	/nfs/dbraw/zinc/02/49/53/174024953.db2.gz	WYEWHHWCGGLGDD-UHFFFAOYSA-N	1	0	279.340	-0.039	10	10		CBCERO
COCCNC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1	ZINC000040457777	174267947	/nfs/dbraw/zinc/26/79/47/174267947.db2.gz	YREDXNRUDXMJHM-VIFPVBQESA-N	1	0	254.286	-0.270	10	10		CBCERO
CN(C)c1ccc(CNC(=O)[C@@H](N)CC(N)=O)cc1	ZINC000040825925	656005333	/nfs/dbraw/zinc/00/53/33/656005333.db2.gz	NBKDPGWFFFXOTQ-NSHDSACASA-N	1	0	264.329	-0.429	10	10		CBCERO
O=S(=O)([C@@H]1CCS(=O)(=O)C1)[n+]1ccccc1	ZINC000005583131	280339463	/nfs/dbraw/zinc/33/94/63/280339463.db2.gz	JWBMUJUXJCNFCY-SECBINFHSA-N	1	0	262.332	-0.661	10	10		CBCERO
NC(=O)CN(CC(N)=O)c1ccc(C[NH3+])c(Cl)c1	ZINC000061846462	527254912	/nfs/dbraw/zinc/25/49/12/527254912.db2.gz	VLZMVGPZCDFYCB-UHFFFAOYSA-N	1	0	270.720	-0.424	10	10		CBCERO
Cc1cc(C[NH3+])ccc1N(CC(N)=O)CC(N)=O	ZINC000061804224	524670917	/nfs/dbraw/zinc/67/09/17/524670917.db2.gz	HUNPKOXXSNCMCR-UHFFFAOYSA-N	1	0	250.302	-0.769	10	10		CBCERO
NC(=O)[C@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1	ZINC000040459016	174269120	/nfs/dbraw/zinc/26/91/20/174269120.db2.gz	UJHZHCRWZSXGKU-VHSXEESVSA-N	1	0	293.323	-0.556	10	10		CBCERO
C[C@@H](O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1	ZINC000040459799	174269722	/nfs/dbraw/zinc/26/97/22/174269722.db2.gz	FKWKTIQFLAXRHJ-APPZFPTMSA-N	1	0	254.286	-0.535	10	10		CBCERO
NC(=O)CN(CC(N)=O)c1ccc(C[NH3+])cc1Cl	ZINC000062793174	527254584	/nfs/dbraw/zinc/25/45/84/527254584.db2.gz	ORNJPYOKOQHAJP-UHFFFAOYSA-N	1	0	270.720	-0.424	10	10		CBCERO