smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@H]12)c1csc(N)n1	ZINC000003830421	552418887	/nfs/dbraw/zinc/41/88/87/552418887.db2.gz	XDZKBRJLTGRPSS-BGZQYGJUSA-N	-2	0	584.683	0.999	40	30	world	KCEBRL
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@@H]12)c1csc(N)n1	ZINC000003830422	552418983	/nfs/dbraw/zinc/41/89/83/552418983.db2.gz	XDZKBRJLTGRPSS-GHBYWQEUSA-N	-2	0	584.683	0.999	40	30		KCEBRL
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCNc2cccc(C(=O)[O-])c2C(=O)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004430818	552460963	/nfs/dbraw/zinc/46/09/63/552460963.db2.gz	GDFMZNWMFGDDBZ-DWJSTKRGSA-N	-3	0	637.598	0.883	40	30		KCEBRL
O=C1c2cc(S(=O)(=O)[O-])ccc2NC1=C1Nc2c(cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])C1=O	ZINC000006943716	552980128	/nfs/dbraw/zinc/98/01/28/552980128.db2.gz	CNNOYTGBYSBIAQ-YPKPFQOOSA-N	-3	0	502.460	0.555	40	30		KCEBRL
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(CC(=O)[O-])s3)CS[C@@H]12)c1csc(N)n1	ZINC000011616586	553339505	/nfs/dbraw/zinc/33/95/05/553339505.db2.gz	XDZKBRJLTGRPSS-PVELFBRISA-N	-2	0	584.683	0.999	40	30		KCEBRL
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000038144943	554266423	/nfs/dbraw/zinc/26/64/23/554266423.db2.gz	NGSCTGPAVYAVKO-OZCIGDLKSA-N	-2	0	575.611	0.933	40	30		KCEBRL
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000038144944	554266442	/nfs/dbraw/zinc/26/64/42/554266442.db2.gz	NGSCTGPAVYAVKO-CSLMBSBVSA-N	-2	0	575.611	0.933	40	30		KCEBRL
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N=Cc2ccc(O)cc2)n1	ZINC000095101146	553700321	/nfs/dbraw/zinc/70/03/21/553700321.db2.gz	SONLESWIXSKWBI-NDRVVSHBSA-N	-2	0	658.700	0.675	40	30		KCEBRL
CCCCCCCCCCCCNC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-]	ZINC000104325752	571379126	/nfs/dbraw/zinc/37/91/26/571379126.db2.gz	IYTYCOQWJYOEHZ-QBPKDAKJSA-N	-2	0	523.623	0.114	40	30		KCEBRL
CCCCCCCCCCCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-]	ZINC000104325758	571379140	/nfs/dbraw/zinc/37/91/40/571379140.db2.gz	IYTYCOQWJYOEHZ-VQHPVUNQSA-N	-2	0	523.623	0.114	40	30		KCEBRL
CCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-]	ZINC000104325763	571379100	/nfs/dbraw/zinc/37/91/00/571379100.db2.gz	IYTYCOQWJYOEHZ-WCXIOVBPSA-N	-2	0	523.623	0.114	40	30		KCEBRL
CCCCCCCCCCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-]	ZINC000104325767	571379138	/nfs/dbraw/zinc/37/91/38/571379138.db2.gz	IYTYCOQWJYOEHZ-NCOADZHNSA-N	-2	0	523.623	0.114	40	30		KCEBRL
COc1ccc(/C=N\NC(=N)C(=N)N/N=C\c2ccc(OC)c(S(=O)(=O)[O-])c2)cc1S(=O)(=O)[O-]	ZINC000104369249	571379604	/nfs/dbraw/zinc/37/96/04/571379604.db2.gz	LFTIBHLRRZFVFK-KGIZCEIGSA-N	-2	0	512.526	0.699	40	30		KCEBRL
COc1ccc(/C=N/NC(=N)C(=N)N/N=C\c2ccc(OC)c(S(=O)(=O)[O-])c2)cc1S(=O)(=O)[O-]	ZINC000104369252	571379644	/nfs/dbraw/zinc/37/96/44/571379644.db2.gz	LFTIBHLRRZFVFK-CHQRTDLRSA-N	-2	0	512.526	0.699	40	30		KCEBRL
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000118917724	571444283	/nfs/dbraw/zinc/44/42/83/571444283.db2.gz	NGSCTGPAVYAVKO-ITFNWKMYSA-N	-2	0	575.611	0.933	40	30		KCEBRL
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000118917725	571444292	/nfs/dbraw/zinc/44/42/92/571444292.db2.gz	NGSCTGPAVYAVKO-FLYTXQETSA-N	-2	0	575.611	0.933	40	30		KCEBRL
O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(S(=O)(=O)[O-])cc1	ZINC000136807445	571449834	/nfs/dbraw/zinc/44/98/34/571449834.db2.gz	SBHZRJYBSCKTOB-OBGWFSINSA-N	-3	0	504.476	0.779	40	30		KCEBRL
COC(=O)[C@]1(CC(=O)c2ccc(N3CCN(c4ccc(C(=O)C[C@]5(C(=O)OC)NC(=S)NC([O-])=C5C#N)cc4)CC3)cc2)NC(=S)NC([O-])=C1C#N	ZINC000150405948	571479520	/nfs/dbraw/zinc/47/95/20/571479520.db2.gz	ZHDRBJBSAOIDEM-FJPSCYHJSA-N	-2	0	744.812	0.271	40	30		KCEBRL
COC(=O)[C@]1(CC(=O)c2ccc(N3CCN(c4ccc(C(=O)C[C@@]5(C(=O)OC)NC(=S)NC([O-])=C5C#N)cc4)CC3)cc2)NC(=S)NC([O-])=C1C#N	ZINC000150405951	571479420	/nfs/dbraw/zinc/47/94/20/571479420.db2.gz	ZHDRBJBSAOIDEM-JGSKXVKLSA-N	-2	0	744.812	0.271	40	30		KCEBRL
COC(=O)[C@]1(CC(=O)c2ccc(N3CCN(c4ccc(C(=O)C[C@]5(C(=O)OC)NC(=S)NC([O-])=C5C#N)cc4)CC3)cc2)NC(=S)NC([O-])=C1C#N	ZINC000150405955	571479431	/nfs/dbraw/zinc/47/94/31/571479431.db2.gz	ZHDRBJBSAOIDEM-AKQDJOCTSA-N	-2	0	744.812	0.271	40	30		KCEBRL
COC(=O)[C@]1(CC(=O)c2ccc(N3CCN(c4ccc(C(=O)C[C@@]5(C(=O)OC)NC(=S)NC([O-])=C5C#N)cc4)CC3)cc2)NC(=S)NC([O-])=C1C#N	ZINC000150405956	571479442	/nfs/dbraw/zinc/47/94/42/571479442.db2.gz	ZHDRBJBSAOIDEM-WPFUYSAKSA-N	-2	0	744.812	0.271	40	30		KCEBRL
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCNc2cccc(C(=O)[O-])c2C(=O)[O-])C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000150474354	562843438	/nfs/dbraw/zinc/84/34/38/562843438.db2.gz	GDFMZNWMFGDDBZ-FWUDUZLRSA-N	-3	0	637.598	0.883	40	30		KCEBRL
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCNc2cccc(C(=O)[O-])c2C(=O)[O-])C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000150474359	571510495	/nfs/dbraw/zinc/51/04/95/571510495.db2.gz	GDFMZNWMFGDDBZ-XBLRZLRXSA-N	-3	0	637.598	0.883	40	30		KCEBRL
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCNc2cccc(C(=O)[O-])c2C(=O)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000150474368	571510558	/nfs/dbraw/zinc/51/05/58/571510558.db2.gz	GDFMZNWMFGDDBZ-DLCQDGANSA-N	-3	0	637.598	0.883	40	30		KCEBRL
CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1cc(CC=O)ccc1OCCOc1ccccc1N(CC(=O)[O-])CC(=O)[O-]	ZINC000299754526	572133478	/nfs/dbraw/zinc/13/34/78/572133478.db2.gz	FOFJZFJYYGWLNI-UHFFFAOYSA-N	-2	0	662.601	0.795	40	30		KCEBRL
CC(C)[C@H](O)[C@H](NC(=O)[C@@H](OC(=O)[C@H](NC(=O)Cc1ccccc1)[C@H](C)OC(=O)CCC(=O)[O-])C(C)C)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000514287775	565217894	/nfs/dbraw/zinc/21/78/94/565217894.db2.gz	ZLCVXHXJZOUDGO-KNGTVMLQSA-N	-2	0	669.750	0.079	40	30	biogenic,in-vitro	KCEBRL
CC(C)[C@@H](O)[C@H](NC(=O)[C@@H](OC(=O)[C@H](NC(=O)Cc1ccccc1)[C@H](C)OC(=O)CCC(=O)[O-])C(C)C)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000514287776	565217792	/nfs/dbraw/zinc/21/77/92/565217792.db2.gz	ZLCVXHXJZOUDGO-ROQMKRFQSA-N	-2	0	669.750	0.079	40	30	biogenic,in-vitro	KCEBRL
CC(C)[C@H](O)[C@H](NC(=O)[C@@H](OC(=O)[C@H](NC(=O)Cc1ccccc1)[C@H](C)OC(=O)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000514287777	565217847	/nfs/dbraw/zinc/21/78/47/565217847.db2.gz	ZLCVXHXJZOUDGO-UYBASYFQSA-N	-2	0	669.750	0.079	40	30	biogenic,in-vitro	KCEBRL
CC(C)[C@@H](O)[C@H](NC(=O)[C@@H](OC(=O)[C@H](NC(=O)Cc1ccccc1)[C@H](C)OC(=O)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000514287778	565217902	/nfs/dbraw/zinc/21/79/02/565217902.db2.gz	ZLCVXHXJZOUDGO-XYUWCLBESA-N	-2	0	669.750	0.079	40	30	biogenic,in-vitro	KCEBRL
C=C(C)[C@@H]1NC(=O)[C@@H]([NH2+]C)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000575440655	1066236766	/nfs/dbraw/zinc/23/67/66/1066236766.db2.gz	FAFRRYBYQKPKSY-MSBSFVTFSA-N	-2	0	789.239	0.510	40	30	in-vitro	KCEBRL
CC(=O)N[C@@H](CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)N=C(C(=O)NC(CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1)C(C)C	ZINC001560405186	1066290857	/nfs/dbraw/zinc/29/08/57/1066290857.db2.gz	HCBFKWQLIRFEPP-IBGZPJMESA-N	-3	0	672.624	0.947	40	30		KCEBRL
O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2C(=NC(=O)C(O)c3ccccc3)C(=O)N12	ZINC001560407687	1066290809	/nfs/dbraw/zinc/29/08/09/1066290809.db2.gz	RUVZVDCURGQRQE-MEEPGEACSA-N	-2	0	540.561	0.748	40	30		KCEBRL
O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2C(=NC(=O)C(O)c3ccccc3)C(=O)N12	ZINC001560407688	1066290868	/nfs/dbraw/zinc/29/08/68/1066290868.db2.gz	RUVZVDCURGQRQE-RSRKKZFOSA-N	-2	0	540.561	0.748	40	30		KCEBRL