smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cc[nH+]c2)cc1	ZINC000004147918	527572840	/nfs/dbraw/zinc/57/28/40/527572840.db2.gz	ARAIEBQCCSKGOS-ILRDRHFLSA-N	0	2	455.431	0.339	40	0	biogenic,in-vitro	JCABLN
CC(=O)NCCNC(=O)[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2Cn1cc(C[NH+](C)Cc2ccccc2)nn1	ZINC000008299041	554565453	/nfs/dbraw/zinc/56/54/53/554565453.db2.gz	YARQAAOJLHYEHQ-WWNPGLIZSA-N	0	2	453.591	0.873	40	0	biogenic,in-vitro	JCABLN
C=C1c2c(Cl)ccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000009231954	555003764	/nfs/dbraw/zinc/00/37/64/555003764.db2.gz	RNIADBXQDMCFEN-HWLDRHTQSA-N	0	2	476.869	0.059	40	0		JCABLN
CCOC(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@@H]1c1ccc(OCC)cc1	ZINC000015018692	555859282	/nfs/dbraw/zinc/85/92/82/555859282.db2.gz	BJNKFMXQEYGDTG-XBNGYDHASA-N	0	2	498.517	0.279	40	0		JCABLN
CCOC(=O)C1=C(C)N=c2sc(=Cc3c(O)[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1ccc(OCC)cc1	ZINC000015018693	555859340	/nfs/dbraw/zinc/85/93/40/555859340.db2.gz	BJNKFMXQEYGDTG-MJSCBBHESA-N	0	2	498.517	0.279	40	0		JCABLN
CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000015657766	555922249	/nfs/dbraw/zinc/92/22/49/555922249.db2.gz	DXWGBJJLEDQBKS-LDBVRRDLSA-N	0	2	474.418	0.621	40	0	biogenic,in-vitro	JCABLN
COc1c2c(cc3c1C[C@]1(C(=O)NC(=O)N(C)C1=O)[C@H](c1c(O)[nH]c(=O)n(C)c1=O)C3)OCO2	ZINC000017045122	556210760	/nfs/dbraw/zinc/21/07/60/556210760.db2.gz	ADKBAWJVGWFRBU-WOOQEGAKSA-N	0	2	472.410	0.202	40	0		JCABLN
COC(=O)CCC(=O)CC(=O)C1=NS(=O)(=O)c2nc(S(N)(=O)=O)c(Cl)cc2N1	ZINC000017211557	556241756	/nfs/dbraw/zinc/24/17/56/556241756.db2.gz	IYHMUXCZLSTVOE-UHFFFAOYSA-N	0	2	452.854	0.207	40	0		JCABLN
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(=O)c1cc(=O)c3ccc(O)cc3o1)=NS2(=O)=O	ZINC000017214458	556242162	/nfs/dbraw/zinc/24/21/62/556242162.db2.gz	VCVUTWKXXUOCDR-UHFFFAOYSA-N	0	2	483.867	0.637	40	0		JCABLN
COc1ccc(S(=O)(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)cc1	ZINC000019593676	556355704	/nfs/dbraw/zinc/35/57/04/556355704.db2.gz	NQEDQGFFHGDEQD-UHFFFAOYSA-N	0	2	455.923	0.444	40	0		JCABLN
O=C([O-])c1c[nH+]c(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1N1CCOCC1	ZINC000049469434	569848108	/nfs/dbraw/zinc/84/81/08/569848108.db2.gz	XQGCESOBBMRPAG-UHFFFAOYSA-N	0	2	462.528	0.818	40	0		JCABLN
CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@H](O)[C@H]1O	ZINC000071789593	569698495	/nfs/dbraw/zinc/69/84/95/569698495.db2.gz	DXWGBJJLEDQBKS-AZCFJWIISA-N	0	2	474.418	0.621	40	0	in-vitro	JCABLN
O=C([O-])c1[nH]c(=O)n(-c2ccc(I)cc2)c(=O)c1C[NH+]1CCOCC1	ZINC000222666473	569888040	/nfs/dbraw/zinc/88/80/40/569888040.db2.gz	BFWXOECUIDGUIT-UHFFFAOYSA-N	0	2	457.224	0.661	40	0		JCABLN
CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1	ZINC000224948357	569964503	/nfs/dbraw/zinc/96/45/03/569964503.db2.gz	XWVGDTCCVHHFMY-UHFFFAOYSA-N	0	2	488.617	0.932	40	0		JCABLN
CC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)s1	ZINC000225833108	570023962	/nfs/dbraw/zinc/02/39/62/570023962.db2.gz	AWWXCEUXLNOCPU-UHFFFAOYSA-N	0	2	474.590	0.542	40	0		JCABLN
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)c(=Cc3c(O)[nH]c(=O)[nH]c3=O)sc2=N1	ZINC000409040720	570107503	/nfs/dbraw/zinc/10/75/03/570107503.db2.gz	UEDOODGUOAXWED-BMQCOBNYSA-N	0	2	454.464	0.705	40	0		JCABLN
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)c(=Cc3c(O)[nH]c(=O)[nH]c3=O)sc2=N1	ZINC000409040726	570107468	/nfs/dbraw/zinc/10/74/68/570107468.db2.gz	UEDOODGUOAXWED-GLNPCMGASA-N	0	2	454.464	0.705	40	0		JCABLN