smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)O[C@H]1C(=O)C(=O)c2c([O-])c(Br)c(C)cc2[C@H]2[C@@H](C(C)C)CC[C@]21C	ZINC000015267060	563017749	/nfs/dbraw/zinc/01/77/49/563017749.db2.gz	RIFRKOGZXWRBEW-FSKQDFAOSA-N	-1	1	437.330	4.316	1	10		IICFMM
CCOC(=O)c1[n-]c2ccc(Cl)cc2c1C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1	ZINC000045302103	563129363	/nfs/dbraw/zinc/12/93/63/563129363.db2.gz	SENCZOBTDUBUTI-UHFFFAOYSA-N	-1	1	445.855	4.089	1	10		IICFMM
O=C(CCc1ccc(C(F)(F)F)nc1)N1CCc2c(Cl)c([O-])c(O)c(Cl)c2C1	ZINC000058576034	563144840	/nfs/dbraw/zinc/14/48/40/563144840.db2.gz	XDGIFSOAQWIUBJ-UHFFFAOYSA-N	-1	1	435.229	4.336	1	10		IICFMM
O=C1O[C@@H](c2cccc3ccccc32)Cc2c1c([O-])cc1c2C(=O)c2c(O)cccc2C1=O	ZINC000028825676	563066329	/nfs/dbraw/zinc/06/63/29/563066329.db2.gz	YQLQTCGKVVUNGD-OAQYLSRUSA-N	-1	1	436.419	4.481	1	10		IICFMM
CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c([O-])c-3c1=O)C[C@@H](C(C)(C)O)O2	ZINC000014695765	563014831	/nfs/dbraw/zinc/01/48/31/563014831.db2.gz	YOKJEIDBLPWOSL-IBGZPJMESA-N	-1	1	438.476	4.160	1	10	in-vitro	IICFMM
Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12	ZINC000013879129	563013669	/nfs/dbraw/zinc/01/36/69/563013669.db2.gz	XKYBPHWVOXMRHI-UHFFFAOYSA-N	-1	1	446.868	4.225	3	10		IICFMM
CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c([O-])c-3c1=O)C[C@H](C(C)(C)O)O2	ZINC000014695767	563014781	/nfs/dbraw/zinc/01/47/81/563014781.db2.gz	YOKJEIDBLPWOSL-LJQANCHMSA-N	-1	1	438.476	4.160	1	10	in-vitro	IICFMM
COc1cc(O)ccc1S(=O)(=O)[N-]c1ccc(O)c(-c2c(O)ccc3ccccc32)c1	ZINC000040916200	563111418	/nfs/dbraw/zinc/11/14/18/563111418.db2.gz	BOUSUECCXOWJBT-UHFFFAOYSA-N	-1	1	437.473	4.433	1	10		IICFMM
O=C1O[C@H](c2cccc3ccccc32)Cc2c1c([O-])cc1c2C(=O)c2c(O)cccc2C1=O	ZINC000028825675	563066364	/nfs/dbraw/zinc/06/63/64/563066364.db2.gz	YQLQTCGKVVUNGD-NRFANRHFSA-N	-1	1	436.419	4.481	1	10		IICFMM
CC(C)=CCC/C(C)=C/Cc1c([O-])cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2	ZINC000015122014	563017568	/nfs/dbraw/zinc/01/75/68/563017568.db2.gz	UESFDRVOHWXYIQ-PRANAVDNSA-N	-1	1	440.492	4.422	1	10		IICFMM
O=C([O-])c1cc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)ccc1Cl	ZINC000036151620	563091347	/nfs/dbraw/zinc/09/13/47/563091347.db2.gz	KPJFDQSBTSOUHJ-YBEGLDIGSA-N	-1	1	443.242	4.413	1	10		IICFMM
CC1(C)CCC[C@](C)(O)[C@H]1Cc1c(=O)cc2oc(-c3ccc(O)c(O)c3)cc(O)c-2c1[O-]	ZINC000043069150	563118019	/nfs/dbraw/zinc/11/80/19/563118019.db2.gz	IEDRNKKFHHTLRT-OFVILXPXSA-N	-1	1	440.492	4.402	1	10		IICFMM
CCCCCc1cc2cc3c(c([O-])c2c(=O)[nH]1)C1(CCC3)C(=O)c2c(c(O)ccc2O)C1=O	ZINC000017259257	563021911	/nfs/dbraw/zinc/02/19/11/563021911.db2.gz	UCTIZVSIQQUEHW-UHFFFAOYSA-N	-1	1	447.487	4.031	1	10		IICFMM
Cc1nc(C(F)(F)F)ncc1/C=C/C(=O)N1CCc2c(Cl)c([O-])c(O)c(Cl)c2C1	ZINC000058590497	563145347	/nfs/dbraw/zinc/14/53/47/563145347.db2.gz	JOEDSYOQGDJBPB-NSCUHMNNSA-N	-1	1	448.228	4.120	1	10		IICFMM
O=C(/C=C/c1ccc(C(F)(F)F)nc1)N1CCc2c(Cl)c([O-])c(O)c(Cl)c2C1	ZINC000043202580	563119428	/nfs/dbraw/zinc/11/94/28/563119428.db2.gz	ZDOVLZCOVCNVDR-DUXPYHPUSA-N	-1	1	433.213	4.417	1	10		IICFMM
CC1(C)CCC[C@@](C)(O)[C@H]1Cc1c(=O)cc2oc(-c3ccc(O)c(O)c3)cc(O)c-2c1[O-]	ZINC000043069147	563117990	/nfs/dbraw/zinc/11/79/90/563117990.db2.gz	IEDRNKKFHHTLRT-SQJMNOBHSA-N	-1	1	440.492	4.402	1	10		IICFMM