smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)N[O-]	ZINC000036222981	213077579	/nfs/dbraw/zinc/07/75/79/213077579.db2.gz	MCJRKZOQFAOCAM-JGKLHWIESA-N	-1	3	335.488	4.608	1	30		EJEFHM
N#Cc1c(=O)[n-]c(SCc2ccccc2Cl)c2c(F)cccc12	ZINC000073160367	216358368	/nfs/dbraw/zinc/35/83/68/216358368.db2.gz	YSGNFTXIVMBIJM-UHFFFAOYSA-N	-1	3	344.798	4.897	1	30		EJEFHM
C=CC(C)(C)c1cc2c(cc1[O-])OCC(c1ccc(O)cc1OC)=C2	ZINC000015121039	291010192	/nfs/dbraw/zinc/01/01/92/291010192.db2.gz	VJEUNRYOMSNQQE-UHFFFAOYSA-N	-1	3	338.403	4.503	1	30	biogenic,in-vitro	EJEFHM
CC(=O)N([O-])[C@@H](C)c1ccc(O[C@H](c2ccccc2)C(C)C)cc1	ZINC000029570441	202189013	/nfs/dbraw/zinc/18/90/13/202189013.db2.gz	MHHHSOGJMNENJZ-YWZLYKJASA-N	-1	3	327.424	4.761	1	30		EJEFHM
O=C1CC[C@@]2(c3ccccc3)Cc3cc([O-])ccc3C2=C1c1ccco1	ZINC000034633764	212979672	/nfs/dbraw/zinc/97/96/72/212979672.db2.gz	JXQAALOVLGEHOV-QHCPKHFHSA-N	-1	3	342.394	4.753	1	30		EJEFHM
[O-]c1ccccc1/C=N/c1ccc(NC(=S)Nc2ccccc2)cc1	ZINC000072181254	203182023	/nfs/dbraw/zinc/18/20/23/203182023.db2.gz	KOXBXBZYSYPABS-KGENOOAVSA-N	-1	3	347.443	4.952	1	30		EJEFHM
CCCCCCCCCCCCCC[NH2+]CCCP(=O)([O-])[O-]	ZINC000036178324	213075468	/nfs/dbraw/zinc/07/54/68/213075468.db2.gz	ROTPOJPBVJTWLI-UHFFFAOYSA-N	-1	3	335.469	4.845	1	30	in-vivo	EJEFHM
O=C1CC[C@]2(c3ccccc3)Cc3cc([O-])ccc3C2=C1c1ccco1	ZINC000034633765	581101461	/nfs/dbraw/zinc/10/14/61/581101461.db2.gz	JXQAALOVLGEHOV-HSZRJFAPSA-N	-1	3	342.394	4.753	1	30		EJEFHM
N#Cc1cc(C(=O)c2cccc([O-])c2)n2c1ccc1c(Cl)cccc12	ZINC000040430266	213302628	/nfs/dbraw/zinc/30/26/28/213302628.db2.gz	AFYVCFUDVALMGT-UHFFFAOYSA-N	-1	3	346.773	4.554	1	30		EJEFHM
CCCCCc1cc([O-])c2c(c1)SC(C)(C)C/C2=N\C[C@H](C)O	ZINC000026724651	212532257	/nfs/dbraw/zinc/53/22/57/212532257.db2.gz	FANFUNQGTBJCLK-YJJAPZNASA-N	-1	3	335.513	4.569	1	30		EJEFHM
N#Cc1c(=O)[n-]c(SCc2ccccc2Cl)c2ccc(F)cc12	ZINC000073160370	216358315	/nfs/dbraw/zinc/35/83/15/216358315.db2.gz	RXZAGMRNNCOIIA-UHFFFAOYSA-N	-1	3	344.798	4.897	1	30		EJEFHM
C=CC(C)(C)c1cc([O-])c2oc3c4occc4ccc3c(=O)c2c1O	ZINC000015252056	574413889	/nfs/dbraw/zinc/41/38/89/574413889.db2.gz	XYTVIOHQRFERMN-UHFFFAOYSA-N	-1	3	336.343	4.567	1	30	endogenous,in-man	EJEFHM
[O-]c1ccccc1/C=N/c1ccccc1NC(=S)Nc1ccccc1	ZINC000072180138	216066325	/nfs/dbraw/zinc/06/63/25/216066325.db2.gz	XLXAASUMIOSSFO-KGENOOAVSA-N	-1	3	347.443	4.952	1	30		EJEFHM
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)N[O-]	ZINC000036222979	202318956	/nfs/dbraw/zinc/31/89/56/202318956.db2.gz	MCJRKZOQFAOCAM-CABOLEKPSA-N	-1	3	335.488	4.608	1	30		EJEFHM
N#Cc1c(=O)[n-]c(SCc2ccccc2Cl)c2cc(F)ccc12	ZINC000073141021	216354429	/nfs/dbraw/zinc/35/44/29/216354429.db2.gz	LPSNGTFNXPFJKQ-UHFFFAOYSA-N	-1	3	344.798	4.897	1	30		EJEFHM
N#Cc1c(=O)[n-]c(SCc2ccccc2Cl)c2ccccc12	ZINC000073140360	203258038	/nfs/dbraw/zinc/25/80/38/203258038.db2.gz	FDURBUWDAYHPDW-UHFFFAOYSA-N	-1	3	326.808	4.758	1	30		EJEFHM
N#Cc1c(=O)[n-]c(SCc2ccccc2Cl)c2cccc(F)c12	ZINC000073160365	216358412	/nfs/dbraw/zinc/35/84/12/216358412.db2.gz	FZQXVIQWSCXTBS-UHFFFAOYSA-N	-1	3	344.798	4.897	1	30		EJEFHM
[O-]N=Cc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)cc1	ZINC000028564088	581096397	/nfs/dbraw/zinc/09/63/97/581096397.db2.gz	SNRTVQGDEVGTKE-OEAKJJBVSA-N	-1	3	340.386	4.614	1	30		EJEFHM
[O-]/N=C/c1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1	ZINC000028564088	581096398	/nfs/dbraw/zinc/09/63/98/581096398.db2.gz	SNRTVQGDEVGTKE-OEAKJJBVSA-N	-1	3	340.386	4.614	1	30		EJEFHM
CCCCCCCCCc1ccc(CNC[C@@H](F)CC(=O)[O-])cc1	ZINC000036178223	213074367	/nfs/dbraw/zinc/07/43/67/213074367.db2.gz	RFNNVHCCTIWJLY-IBGZPJMESA-N	-1	3	337.479	4.882	1	30		EJEFHM
CCCC[C@@]12Cc3cc([O-])ccc3C1=C(Br)C(=O)CC2	ZINC000033360058	202259424	/nfs/dbraw/zinc/25/94/24/202259424.db2.gz	FTEBGBCQCYMDPH-QGZVFWFLSA-N	-1	3	335.241	4.594	1	30		EJEFHM
CCCCCCCCCc1ccc(CNC[C@H](F)CC(=O)[O-])cc1	ZINC000036178220	202317112	/nfs/dbraw/zinc/31/71/12/202317112.db2.gz	RFNNVHCCTIWJLY-LJQANCHMSA-N	-1	3	337.479	4.882	1	30		EJEFHM