smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=O)COc1cc(N)c(Cl)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1	ZINC000669372365	570372325	/nfs/dbraw/zinc/37/23/25/570372325.db2.gz	NSJIHDKQEWJMCD-UHFFFAOYSA-N	-2	1	399.812	1.285	10	0		GDAEML
CO[C@]1(C(=O)[O-])CCN(C(=O)c2cc(I)ccc2[O-])C1	ZINC000703742351	977182604	/nfs/dbraw/zinc/18/26/04/977182604.db2.gz	OUEDPUSKTDQKSA-CYBMUJFWSA-N	-2	1	391.161	1.313	10	0		GDAEML
O=C([O-])[C@@H]1CC(F)(F)CN1C(=O)c1ccc(I)c([O-])c1	ZINC000713537092	977645415	/nfs/dbraw/zinc/64/54/15/977645415.db2.gz	YJKDLBHCGLUAKT-QMMMGPOBSA-N	-2	1	397.115	1.931	10	0		GDAEML
CO[C@@]1(C(=O)[O-])CCN(C(=O)c2ccc(I)c([O-])c2)C1	ZINC000703742201	977182718	/nfs/dbraw/zinc/18/27/18/977182718.db2.gz	NWIONSLPTANVIL-ZDUSSCGKSA-N	-2	1	391.161	1.313	10	0		GDAEML
O=C([O-])[C@@H]1[C@H](C[N-]S(=O)(=O)c2sccc2Br)C1(F)F	ZINC000715242920	977703708	/nfs/dbraw/zinc/70/37/08/977703708.db2.gz	AJGWNFNFRSPUGU-NJGYIYPDSA-N	-2	1	376.200	1.755	10	0		GDAEML
C[S@@](=O)CCCC[N-]C(=S)SC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000022066633	530572274	/nfs/dbraw/zinc/57/22/74/530572274.db2.gz	SMSAWDJFJGJRJT-ZZDSUILFSA-N	-2	1	398.572	1.731	10	0	in-vitro	GDAEML
O=C([O-])[C@]12C[C@H]1C[C@H](NC(=O)c1cc(I)ccc1[O-])C2	ZINC000712956289	977623405	/nfs/dbraw/zinc/62/34/05/977623405.db2.gz	KBNXUUJQHHMXBQ-CMCSKWMBSA-N	-2	1	387.173	1.980	10	0		GDAEML
O=C([O-])CC1CC(NC(=O)c2ccc(I)c([O-])c2)C1	ZINC000718049107	977934890	/nfs/dbraw/zinc/93/48/90/977934890.db2.gz	PGFNJBNFQUCUMR-UHFFFAOYSA-N	-2	1	375.162	1.980	10	0		GDAEML
C[N@H+](Cc1ccccc1)[C@@H](C[N-]S(=O)(=O)c1cc(C(=O)[O-])no1)C1CC1	ZINC000718072747	977940804	/nfs/dbraw/zinc/94/08/04/977940804.db2.gz	RLMVBDSPYQHLEH-HNNXBMFYSA-N	-2	1	379.438	1.562	10	0		GDAEML
O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)c1cc(I)ccc1[O-]	ZINC000715121468	977692090	/nfs/dbraw/zinc/69/20/90/977692090.db2.gz	BRRDGLCZNGDUKA-RDDDGLTNSA-N	-2	1	391.161	1.216	10	0		GDAEML
Cn1nc(C(=O)[O-])cc1NC(=O)c1cc(I)ccc1[O-]	ZINC000725224064	978270216	/nfs/dbraw/zinc/27/02/16/978270216.db2.gz	JOJGSWMOMGDTQS-UHFFFAOYSA-N	-2	1	387.133	1.681	10	0		GDAEML
C[S@@](=O)CCCC[N-]C(=S)SC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000022066639	207247395	/nfs/dbraw/zinc/24/73/95/207247395.db2.gz	SMSAWDJFJGJRJT-JUZXBQNTSA-N	-2	1	398.572	1.731	10	0	in-vitro	GDAEML
O=C([O-])c1ncoc1CNC(=O)c1ccc(I)c([O-])c1	ZINC000720764157	978063089	/nfs/dbraw/zinc/06/30/89/978063089.db2.gz	LASJPQCEAXXQMY-UHFFFAOYSA-N	-2	1	388.117	1.613	10	0		GDAEML
CO[C@@]1(C(=O)[O-])CCN(C(=O)c2cc(I)ccc2[O-])C1	ZINC000703742508	977182773	/nfs/dbraw/zinc/18/27/73/977182773.db2.gz	OUEDPUSKTDQKSA-ZDUSSCGKSA-N	-2	1	391.161	1.313	10	0		GDAEML
O=C([O-])[C@@H](Cc1cncs1)[N-]S(=O)(=O)c1sccc1Br	ZINC000719080840	977990955	/nfs/dbraw/zinc/99/09/55/977990955.db2.gz	YFIDVKGSMHAMNV-MRVPVSSYSA-N	-2	1	397.297	1.941	10	0		GDAEML
C[S@](=O)CCCC[N-]C(=S)SC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000022066636	207247118	/nfs/dbraw/zinc/24/71/18/207247118.db2.gz	SMSAWDJFJGJRJT-VKTRGTBVSA-N	-2	1	398.572	1.731	10	0	in-vitro	GDAEML
O=C([O-])[C@@H]1[C@H](C[N-]S(=O)(=O)c2ccc(Br)s2)C1(F)F	ZINC000715243998	977703593	/nfs/dbraw/zinc/70/35/93/977703593.db2.gz	CTSLOPGFVZUHFQ-FFWSUHOLSA-N	-2	1	376.200	1.755	10	0		GDAEML
CCOP(=O)([O-])C(C(=O)[O-])(P(=O)([O-])OCC)[P@@](=O)([O-])OCC	ZINC000014989415	210141786	/nfs/dbraw/zinc/14/17/86/210141786.db2.gz	KOVDMZHKJANDKR-UHFFFAOYSA-N	-4	1	384.151	1.391	10	0		GDAEML
O=C([O-])[C@H](Cc1cncs1)[N-]S(=O)(=O)c1sccc1Br	ZINC000719080843	977991357	/nfs/dbraw/zinc/99/13/57/977991357.db2.gz	YFIDVKGSMHAMNV-QMMMGPOBSA-N	-2	1	397.297	1.941	10	0		GDAEML
O=C([O-])[C@H]1CC(F)(F)CN1C(=O)c1ccc(I)c([O-])c1	ZINC000713537087	977645342	/nfs/dbraw/zinc/64/53/42/977645342.db2.gz	YJKDLBHCGLUAKT-MRVPVSSYSA-N	-2	1	397.115	1.931	10	0		GDAEML
C[S@](=O)CCCC[N-]C(=S)SC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000022066642	530572186	/nfs/dbraw/zinc/57/21/86/530572186.db2.gz	SMSAWDJFJGJRJT-CCGUKBGLSA-N	-2	1	398.572	1.731	10	0	in-vitro	GDAEML
O=C([O-])[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)[O-])N2C1=O	ZINC000004212489	570362991	/nfs/dbraw/zinc/36/29/91/570362991.db2.gz	UVAUYSRYXACKSC-ULQDDVLXSA-N	-2	1	389.452	1.117	10	0	in-man	GDAEML
CO[C@]1(C(=O)[O-])CCN(C(=O)c2ccc(I)c([O-])c2)C1	ZINC000703742196	977181238	/nfs/dbraw/zinc/18/12/38/977181238.db2.gz	NWIONSLPTANVIL-CYBMUJFWSA-N	-2	1	391.161	1.313	10	0		GDAEML