smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)cc1	ZINC000001655062	562922710	/nfs/dbraw/zinc/92/27/10/562922710.db2.gz	WIQQSAWZLPLKFB-UHFFFAOYSA-N	-1	1	482.949	0.658	1	30		JCEFMM
Cc1ccc(S(=O)([O-])=NC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)cc1	ZINC000001655062	562922709	/nfs/dbraw/zinc/92/27/09/562922709.db2.gz	WIQQSAWZLPLKFB-UHFFFAOYSA-N	-1	1	482.949	0.658	1	30		JCEFMM
CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000003922113	562929864	/nfs/dbraw/zinc/92/98/64/562929864.db2.gz	PCFMKLVXKKAJSV-FJIDUMEYSA-N	-1	1	498.671	0.434	1	30		JCEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C\c4csnn4)CS[C@H]23)cs1	ZINC000003934277	562930181	/nfs/dbraw/zinc/93/01/81/562930181.db2.gz	RVPMCYKZKJKUBE-KMMWRPIPSA-N	-1	1	479.525	0.207	1	30		JCEFMM
Cc1nnsc1/C=C\C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\[O-])c3csc(N)[nH+]3)[C@H]2SC1	ZINC000003934281	562930151	/nfs/dbraw/zinc/93/01/51/562930151.db2.gz	WJBZDBSODZEIJF-ISGKPVDQSA-N	-1	1	493.552	0.516	1	30		JCEFMM
Cc1snnc1/C=C\C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\[O-])c3csc(N)[nH+]3)[C@H]2SC1	ZINC000003934282	562930195	/nfs/dbraw/zinc/93/01/95/562930195.db2.gz	RGRGOQJEJFSOAI-ISGKPVDQSA-N	-1	1	493.552	0.516	1	30		JCEFMM
COC(=O)c1c(C)c2c([O-])c3c(cc2cc1OC)C(=O)[C@@]1(O)C(=O)C(OC)=CC(=O)[C@@]1(OC)C3=O	ZINC000004654712	560199136	/nfs/dbraw/zinc/19/91/36/560199136.db2.gz	CCDBRFCICQZPPE-DNQXCXABSA-N	-1	1	484.413	0.826	1	30	in-vitro	JCEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1=S	ZINC000004770517	562933691	/nfs/dbraw/zinc/93/36/91/562933691.db2.gz	BPLMLDABXFMOKW-LSCFUAHRSA-N	-1	1	481.487	0.348	1	30		JCEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(/C=C\c4csnn4)CS[C@@H]23)cs1	ZINC000009163370	562955624	/nfs/dbraw/zinc/95/56/24/562955624.db2.gz	RVPMCYKZKJKUBE-GUXQXANLSA-N	-1	1	479.525	0.207	1	30		JCEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C\c4csnn4)CS[C@@H]23)cs1	ZINC000009163371	562955643	/nfs/dbraw/zinc/95/56/43/562955643.db2.gz	RVPMCYKZKJKUBE-ZEBUDWMZSA-N	-1	1	479.525	0.207	1	30		JCEFMM
Cc1snnc1/C=C\C1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\[O-])c3csc(N)[nH+]3)[C@@H]2SC1	ZINC000009163959	562955646	/nfs/dbraw/zinc/95/56/46/562955646.db2.gz	RGRGOQJEJFSOAI-SMMIFMFWSA-N	-1	1	493.552	0.516	1	30		JCEFMM
Cc1snnc1/C=C\C1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\[O-])c3csc(N)[nH+]3)[C@H]2SC1	ZINC000009163960	562955653	/nfs/dbraw/zinc/95/56/53/562955653.db2.gz	RGRGOQJEJFSOAI-SAGZUPIMSA-N	-1	1	493.552	0.516	1	30		JCEFMM
Cc1nnsc1/C=C\C1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\[O-])c3csc(N)[nH+]3)[C@H]2SC1	ZINC000009164111	562955620	/nfs/dbraw/zinc/95/56/20/562955620.db2.gz	WJBZDBSODZEIJF-SAGZUPIMSA-N	-1	1	493.552	0.516	1	30		JCEFMM
Cc1nnsc1/C=C\C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\[O-])c3csc(N)[nH+]3)[C@@H]2SC1	ZINC000009164112	562955638	/nfs/dbraw/zinc/95/56/38/562955638.db2.gz	WJBZDBSODZEIJF-ACQKUMPMSA-N	-1	1	493.552	0.516	1	30		JCEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(/C=C\c4csnn4)CS[C@H]23)cs1	ZINC000009164605	562955705	/nfs/dbraw/zinc/95/57/05/562955705.db2.gz	RVPMCYKZKJKUBE-ZHKXBUEJSA-N	-1	1	479.525	0.207	1	30		JCEFMM
Cc1snnc1/C=C\C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\[O-])c3csc(N)[nH+]3)[C@@H]2SC1	ZINC000009183360	562955747	/nfs/dbraw/zinc/95/57/47/562955747.db2.gz	RGRGOQJEJFSOAI-ACQKUMPMSA-N	-1	1	493.552	0.516	1	30		JCEFMM
Cc1nnsc1/C=C\C1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\[O-])c3csc(N)[nH+]3)[C@@H]2SC1	ZINC000009183414	562955700	/nfs/dbraw/zinc/95/57/00/562955700.db2.gz	WJBZDBSODZEIJF-SMMIFMFWSA-N	-1	1	493.552	0.516	1	30		JCEFMM
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3C[C@@H]12	ZINC000013736663	562985952	/nfs/dbraw/zinc/98/59/52/562985952.db2.gz	YFBUKDCTMVDVKE-NYTGWIBTSA-N	-1	1	460.870	0.326	1	30		JCEFMM
CSCC[C@H](NC(=O)/C(=C\c1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000013745447	562988018	/nfs/dbraw/zinc/98/80/18/562988018.db2.gz	INBYZOYLFRCLNU-QTXIGLAMSA-N	-1	1	496.655	0.864	1	30		JCEFMM
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000013762268	562990304	/nfs/dbraw/zinc/99/03/04/562990304.db2.gz	NHDVOTPEQDOTMB-VJANTYMQSA-N	-1	1	480.631	0.871	1	30		JCEFMM
CCOC1=CC(=O)[C@@]2(O)C(=O)c3c([O-])c4c(C)c(C(=O)OC)c(OC)cc4cc3C(=O)[C@@]2(O)[C@@H]1O	ZINC000014722032	560224983	/nfs/dbraw/zinc/22/49/83/560224983.db2.gz	MWOGLUWVPFOVLI-AGILITTLSA-N	-1	1	486.429	0.354	1	30	in-vitro	JCEFMM
CCOC1=CC(=O)[C@]2(O)C(=O)c3c([O-])c4c(C)c(C(=O)OC)c(OC)cc4cc3C(=O)[C@@]2(O)[C@@H]1O	ZINC000014722033	560224977	/nfs/dbraw/zinc/22/49/77/560224977.db2.gz	MWOGLUWVPFOVLI-FGCOXFRFSA-N	-1	1	486.429	0.354	1	30	in-vitro	JCEFMM
CCOC1=CC(=O)[C@@]2(O)C(=O)c3c([O-])c4c(C)c(C(=O)OC)c(OC)cc4cc3C(=O)[C@]2(O)[C@@H]1O	ZINC000014722035	560224960	/nfs/dbraw/zinc/22/49/60/560224960.db2.gz	MWOGLUWVPFOVLI-HUVFLSCGSA-N	-1	1	486.429	0.354	1	30	in-vitro	JCEFMM
CCOC1=CC(=O)[C@]2(O)C(=O)c3c([O-])c4c(C)c(C(=O)OC)c(OC)cc4cc3C(=O)[C@]2(O)[C@@H]1O	ZINC000014722037	560224964	/nfs/dbraw/zinc/22/49/64/560224964.db2.gz	MWOGLUWVPFOVLI-QDSKXPNFSA-N	-1	1	486.429	0.354	1	30	in-vitro	JCEFMM
CSCC[C@@H](NC(=O)[C@H]1Cc2ccccc2N1C(=O)[C@H](NC(=O)[C@H](N)CS)C(C)C)C(=O)[O-]	ZINC000026471302	563027920	/nfs/dbraw/zinc/02/79/20/563027920.db2.gz	PXEHXNGDQCHRSO-JOCBIADPSA-N	-1	1	496.655	0.665	1	30		JCEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1=S	ZINC000027108696	563040546	/nfs/dbraw/zinc/04/05/46/563040546.db2.gz	BPLMLDABXFMOKW-ZCTGUTNYSA-N	-1	1	481.487	0.348	1	30		JCEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1=S	ZINC000027108701	563040541	/nfs/dbraw/zinc/04/05/41/563040541.db2.gz	BPLMLDABXFMOKW-VYHVBIQSSA-N	-1	1	481.487	0.348	1	30		JCEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1=S	ZINC000027108704	563040561	/nfs/dbraw/zinc/04/05/61/563040561.db2.gz	BPLMLDABXFMOKW-GDLHICMESA-N	-1	1	481.487	0.348	1	30		JCEFMM
NC(=[NH2+])NC([O-])=CCNC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C1CCCC1	ZINC000027188276	563041009	/nfs/dbraw/zinc/04/10/09/563041009.db2.gz	CESKOFPWUJQXDU-QGZVFWFLSA-N	-1	1	466.583	0.077	1	30		JCEFMM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000027996049	563054191	/nfs/dbraw/zinc/05/41/91/563054191.db2.gz	AYVGZFZCSQHKPP-JYJNAYRXSA-N	-1	1	484.644	0.188	1	30		JCEFMM
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)c1ccccc1)C(=O)[O-]	ZINC000027997061	563054201	/nfs/dbraw/zinc/05/42/01/563054201.db2.gz	PJXYUCZKQRKVTN-QAETUUGQSA-N	-1	1	484.644	0.564	1	30		JCEFMM
CC[S@@](=O)c1nc2ccccn2c1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	ZINC000034292238	563113058	/nfs/dbraw/zinc/11/30/58/563113058.db2.gz	GPWYLWBDJARPPW-LJAQVGFWSA-N	-1	1	454.490	0.984	1	30		JCEFMM
CC[S@@](=O)c1nc2ccccn2c1S(=O)(=O)N=C([O-])Nc1nc(OC)cc(OC)n1	ZINC000034292238	563113056	/nfs/dbraw/zinc/11/30/56/563113056.db2.gz	GPWYLWBDJARPPW-LJAQVGFWSA-N	-1	1	454.490	0.984	1	30		JCEFMM
CC[S@](=O)c1nc2ccccn2c1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	ZINC000034292240	563112997	/nfs/dbraw/zinc/11/29/97/563112997.db2.gz	GPWYLWBDJARPPW-GDLZYMKVSA-N	-1	1	454.490	0.984	1	30		JCEFMM
CC[S@](=O)c1nc2ccccn2c1S(=O)(=O)N=C([O-])Nc1nc(OC)cc(OC)n1	ZINC000034292240	563112995	/nfs/dbraw/zinc/11/29/95/563112995.db2.gz	GPWYLWBDJARPPW-GDLZYMKVSA-N	-1	1	454.490	0.984	1	30		JCEFMM
COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2c(S(C)(=O)=O)nc3ccccn32)n1	ZINC000034292242	563113074	/nfs/dbraw/zinc/11/30/74/563113074.db2.gz	GVFRZUGAZDLJHM-UHFFFAOYSA-N	-1	1	456.462	0.260	1	30		JCEFMM
COc1cc(OC)nc(NC([O-])=NS(=O)(=O)c2c(S(C)(=O)=O)nc3ccccn32)n1	ZINC000034292242	563113072	/nfs/dbraw/zinc/11/30/72/563113072.db2.gz	GVFRZUGAZDLJHM-UHFFFAOYSA-N	-1	1	456.462	0.260	1	30		JCEFMM
NC(=[NH2+])NC([O-])=CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C1CCCC1	ZINC000034633567	563114249	/nfs/dbraw/zinc/11/42/49/563114249.db2.gz	OWTAUUCOCLKTMY-QGZVFWFLSA-N	-1	1	482.582	0.009	1	30		JCEFMM
Cc1cccc(S(=O)([O-])=NC(=O)NCC[NH2+]CCNC(=O)N=S(=O)([O-])c2cccc(C)c2)c1	ZINC000040393488	563138431	/nfs/dbraw/zinc/13/84/31/563138431.db2.gz	TUMFLMZHCVJRAN-UHFFFAOYSA-N	-1	1	497.599	0.978	1	30		JCEFMM
Cc1cccc(S(=O)(=O)[N-]C(=O)NCC[NH2+]CCNC(=O)N=S(=O)([O-])c2cccc(C)c2)c1	ZINC000040393488	563138430	/nfs/dbraw/zinc/13/84/30/563138430.db2.gz	TUMFLMZHCVJRAN-UHFFFAOYSA-N	-1	1	497.599	0.978	1	30		JCEFMM
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3C[C@@H]12	ZINC000040609640	563146827	/nfs/dbraw/zinc/14/68/27/563146827.db2.gz	YFBUKDCTMVDVKE-HMODXIGESA-N	-1	1	460.870	0.326	1	30		JCEFMM
CO[C@]12[C@H]3N[C@H]3CN1c1c(c([O-])c(/N=C3\C=CC(=O)C([N+](=O)[O-])=C3)c(C)c1O)[C@H]2COC(N)=O	ZINC000040685594	563147380	/nfs/dbraw/zinc/14/73/80/563147380.db2.gz	CQVDDMIICCODKD-GDWJTCODSA-N	-1	1	471.426	0.474	1	30		JCEFMM
Nc1n[nH]c(CCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)n1	ZINC000040810529	563148683	/nfs/dbraw/zinc/14/86/83/563148683.db2.gz	PKKLEXUXRQNJQG-QGZVFWFLSA-N	-1	1	479.582	0.762	1	30		JCEFMM
CO[C@]12[C@@H]3N[C@@H]3CN1c1c(c([O-])c(/N=C3\C=CC(=O)C([N+](=O)[O-])=C3)c(C)c1O)[C@H]2COC(N)=O	ZINC000058584188	563207975	/nfs/dbraw/zinc/20/79/75/563207975.db2.gz	CQVDDMIICCODKD-SIUPSNGKSA-N	-1	1	471.426	0.474	1	30		JCEFMM