smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)N(CC)CCO)C2=O)cc1	ZINC000033666812	558770645	/nfs/dbraw/zinc/77/06/45/558770645.db2.gz	UTITVWCHGILTGP-SAPNQHFASA-N	0	0	406.573	3.071	10	10		HGCERN
CCOc1ccc(/C=C2\SC(=S)N(C3=C[C@H]4OCO[C@@H]4C=C3)C2=O)cc1OC	ZINC000026771486	569056556	/nfs/dbraw/zinc/05/65/56/569056556.db2.gz	WXZVPCTVNGCQGN-YQWCTOBASA-N	0	0	417.508	3.490	10	10		HGCERN
O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12	ZINC000004611247	557572245	/nfs/dbraw/zinc/57/22/45/557572245.db2.gz	IVZCDYMXPRXYMA-AABGKKOBSA-N	0	0	415.445	3.120	10	10		HGCERN
O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12	ZINC000004611246	557572233	/nfs/dbraw/zinc/57/22/33/557572233.db2.gz	IVZCDYMXPRXYMA-HSALFYBXSA-N	0	0	415.445	3.120	10	10		HGCERN
COc1cc(OC)c(OC)cc1CN(C[C@@H]1CCCO1)C(=S)NCc1ccco1	ZINC000006421483	557702026	/nfs/dbraw/zinc/70/20/26/557702026.db2.gz	MGHHTJQDJGJSRD-KRWDZBQOSA-N	0	0	420.531	3.361	10	10		HGCERN
CC(NCCc1c[nH]cn1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F	ZINC000101771964	559147985	/nfs/dbraw/zinc/14/79/85/559147985.db2.gz	OGMPHKUPJAMQKJ-GXDHUFHOSA-N	0	0	420.420	3.391	10	10		HGCERN
COc1ccc2c(c1)[C@]1(Cc3ccccc3)CN(C3CCCCC3)C(=O)[C@@]1(N)N2C	ZINC000248083400	568747276	/nfs/dbraw/zinc/74/72/76/568747276.db2.gz	QVTZRDJZYUZDOX-LOSJGSFVSA-N	0	0	405.542	3.455	10	10		HGCERN
CCCn1ccc2oc(C)c(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c2c1=O	ZINC000065230387	569200646	/nfs/dbraw/zinc/20/06/46/569200646.db2.gz	QBJFZTUMEQVGNA-UHFFFAOYSA-N	0	0	409.486	3.284	10	10		HGCERN
CCOc1ccc(/C=C2\SC(=S)N(C3=C[C@@H]4OCO[C@H]4C=C3)C2=O)cc1OC	ZINC000026771487	569056546	/nfs/dbraw/zinc/05/65/46/569056546.db2.gz	WXZVPCTVNGCQGN-DIARMBOBSA-N	0	0	417.508	3.490	10	10		HGCERN
CCOC(=O)[C@@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C	ZINC000040954903	521085564	/nfs/dbraw/zinc/08/55/64/521085564.db2.gz	DSEATYLBKDNYNP-NRFANRHFSA-N	0	0	413.495	3.453	10	10		HGCERN
COc1cc(OC)c(OC)cc1CN(C[C@H]1CCCO1)C(=S)NCc1ccco1	ZINC000006421497	557701975	/nfs/dbraw/zinc/70/19/75/557701975.db2.gz	MGHHTJQDJGJSRD-QGZVFWFLSA-N	0	0	420.531	3.361	10	10		HGCERN
COc1ccc2c(c1)[C@@]1(Cc3ccccc3)CN(C3CCCCC3)C(=O)[C@]1(N)N2C	ZINC000048520854	569358347	/nfs/dbraw/zinc/35/83/47/569358347.db2.gz	QVTZRDJZYUZDOX-RPBOFIJWSA-N	0	0	405.542	3.455	10	10		HGCERN
CC(=O)[C@@H](N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	ZINC000100045221	559129201	/nfs/dbraw/zinc/12/92/01/559129201.db2.gz	DLQMNSDNQWLFSS-MTLKIYMJSA-N	0	0	416.781	3.098	10	10		HGCERN
COc1ccc2c(c1)[C@@]1(Cc3ccccc3)CN(C3CCCCC3)C(=O)[C@@]1(N)N2C	ZINC000248083397	568747094	/nfs/dbraw/zinc/74/70/94/568747094.db2.gz	QVTZRDJZYUZDOX-JWQCQUIFSA-N	0	0	405.542	3.455	10	10		HGCERN
COC(=O)c1c(C)c2c(cc1OC)cc1c(c2O)C(=O)c2c(O)cc(OC)cc2C1=O	ZINC000004654699	560198926	/nfs/dbraw/zinc/19/89/26/560198926.db2.gz	BXLGPMDGOMEFBX-UHFFFAOYSA-N	0	0	422.389	3.139	10	10	in-vitro	HGCERN
CCN(CC)c1ccc(/C=C2\C(=O)N(C)C(=S)N(c3ccccc3)C2=O)c(O)c1	ZINC000001406666	132245813	/nfs/dbraw/zinc/24/58/13/132245813.db2.gz	QYQCGIANLIGPRM-QGOAFFKASA-N	0	0	409.511	3.412	10	10		HGCERN
CCOc1ccc(/C=C2\SC(=S)N(C3=C[C@H]4OCO[C@H]4C=C3)C2=O)cc1OC	ZINC000026771488	569056576	/nfs/dbraw/zinc/05/65/76/569056576.db2.gz	WXZVPCTVNGCQGN-QSKABLDYSA-N	0	0	417.508	3.490	10	10		HGCERN
CCOc1ccc(/C=C2\SC(=S)N(C3=C[C@@H]4OCO[C@@H]4C=C3)C2=O)cc1OC	ZINC000026771485	569056595	/nfs/dbraw/zinc/05/65/95/569056595.db2.gz	WXZVPCTVNGCQGN-KBTIPPKYSA-N	0	0	417.508	3.490	10	10		HGCERN
CC(=O)[C@]1(Br)CCc2c(O)c3c(c(O)c2C1)C(=O)c1ccccc1C3=O	ZINC000034595807	569361601	/nfs/dbraw/zinc/36/16/01/569361601.db2.gz	WSWJVKWKQMRFGC-FQEVSTJZSA-N	0	0	415.239	3.085	10	10		HGCERN
COc1ccc2c(c1)[C@]1(Cc3ccccc3)CN(C3CCCCC3)C(=O)[C@]1(N)N2C	ZINC000048520856	569358368	/nfs/dbraw/zinc/35/83/68/569358368.db2.gz	QVTZRDJZYUZDOX-DQEYMECFSA-N	0	0	405.542	3.455	10	10		HGCERN
CCOC(=O)[C@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C	ZINC000040424300	521272658	/nfs/dbraw/zinc/27/26/58/521272658.db2.gz	DSEATYLBKDNYNP-OAQYLSRUSA-N	0	0	413.495	3.453	10	10		HGCERN
COc1ccc(O)c(CN(C)Cc2nnc(SCCOc3ccccc3)n2C)c1	ZINC000055036208	558870176	/nfs/dbraw/zinc/87/01/76/558870176.db2.gz	MLZRBBCGUKSLHO-UHFFFAOYSA-N	0	0	414.531	3.332	10	10		HGCERN
COc1ccc(Cl)cc1-c1nc2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2n1	ZINC000048513244	558845660	/nfs/dbraw/zinc/84/56/60/558845660.db2.gz	ILDBUKUVAMDMMY-YVLHZVERSA-N	0	0	412.902	3.094	10	10		HGCERN
CC(=O)[C@H](N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	ZINC000100045218	559129185	/nfs/dbraw/zinc/12/91/85/559129185.db2.gz	DLQMNSDNQWLFSS-RTDLDRDPSA-N	0	0	416.781	3.098	10	10		HGCERN
CC(=O)[C@@]1(Br)CCc2c(O)c3c(c(O)c2C1)C(=O)c1ccccc1C3=O	ZINC000034595808	569361573	/nfs/dbraw/zinc/36/15/73/569361573.db2.gz	WSWJVKWKQMRFGC-HXUWFJFHSA-N	0	0	415.239	3.085	10	10		HGCERN
O=C(CCCN1C(=O)/C(=C\C=C/c2ccccc2)SC1=S)NC1=NCCS1	ZINC000026779780	569056648	/nfs/dbraw/zinc/05/66/48/569056648.db2.gz	NBFBNFYNGRMZMD-OMKZRXKCSA-N	0	0	417.581	3.443	10	10		HGCERN