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(C[C@H]1SC(=O)[N-]C1=O)Oc1ccc(C=C2SC(=O)[N-]C2=S)cc1	ZINC000005766561	204149676	/nfs/dbraw/zinc/14/96/76/204149676.db2.gz	USPCHTAOOKSIOL-JRZFIGEHSA-N	-2	1	394.455	2.458	40	10		GECBML
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc([N+](=O)[O-])ccc3[O-])C2=O)c1	ZINC000005337752	204126612	/nfs/dbraw/zinc/12/66/12/204126612.db2.gz	YNWMNWNWKUSCSQ-LCYFTJDESA-N	-2	1	382.332	2.188	40	10		GECBML
O=C([O-])c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(Cl)c3)C2=O)cc1	ZINC000408944705	534544335	/nfs/dbraw/zinc/54/43/35/534544335.db2.gz	UTORRUZDIQGVFU-KPKJPENVSA-N	-3	1	386.747	2.410	40	10		GECBML
O=C([O-])c1ccc(Cl)c(-c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)c1	ZINC000408758113	532721746	/nfs/dbraw/zinc/72/17/46/532721746.db2.gz	GSTDVABUWFSBJV-UHFFFAOYSA-N	-2	1	376.777	2.213	40	10		GECBML
O=C(C[C@@H]1SC(=O)[N-]C1=O)Oc1ccc(C=C2SC(=O)[N-]C2=S)cc1	ZINC000005766574	204150830	/nfs/dbraw/zinc/15/08/30/204150830.db2.gz	USPCHTAOOKSIOL-QFQXNISHSA-N	-2	1	394.455	2.458	40	10		GECBML
O=C([O-])CCN(CCC(=O)[O-])c1ccc(C=C2SC(=S)[N-]C2=O)cc1	ZINC000005933149	204156742	/nfs/dbraw/zinc/15/67/42/204156742.db2.gz	NABNHBIDWSHAER-FMIVXFBMSA-N	-3	1	380.447	2.343	40	10		GECBML
CN1C(=O)/C(=C/c2ccccc2OCc2cccc(C(=O)[O-])c2)C(=O)[N-]C1=S	ZINC000408913003	530039768	/nfs/dbraw/zinc/03/97/68/530039768.db2.gz	JLVUDZGNKLZLNJ-XNTDXEJSSA-N	-2	1	396.424	2.220	40	10		GECBML
CN1C(=O)/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C(=O)[N-]C1=S	ZINC000408913984	530039620	/nfs/dbraw/zinc/03/96/20/530039620.db2.gz	WSFVSPPOEOZZIF-MHWRWJLKSA-N	-2	1	396.424	2.220	40	10		GECBML
Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000408912302	231129539	/nfs/dbraw/zinc/12/95/39/231129539.db2.gz	FCHLTRFZQDHJPS-OQLLNIDSSA-N	-2	1	383.429	2.049	40	10		GECBML
Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C	ZINC000408999449	534143527	/nfs/dbraw/zinc/14/35/27/534143527.db2.gz	LEHPVXUHGOGIJA-UHFFFAOYSA-N	-2	1	383.429	2.015	40	10		GECBML
O=C([O-])[C@H]1CC(c2ccc3c(c2)CCCC3)=NN1/C=C1\SC(=S)[N-]C1=O	ZINC000256027974	209046635	/nfs/dbraw/zinc/04/66/35/209046635.db2.gz	MHXQSPMOZUTEHU-WJQTUHTMSA-N	-2	1	387.486	2.418	40	10		GECBML
O=C([O-])[C@@H]1CC(c2ccc3c(c2)CCCC3)=NN1/C=C1\SC(=S)[N-]C1=O	ZINC000256027973	570758065	/nfs/dbraw/zinc/75/80/65/570758065.db2.gz	MHXQSPMOZUTEHU-BUYRESAOSA-N	-2	1	387.486	2.418	40	10		GECBML
Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000408912651	231129290	/nfs/dbraw/zinc/12/92/90/231129290.db2.gz	RKSBYKSQFUTETK-OQLLNIDSSA-N	-2	1	397.456	2.357	40	10		GECBML
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc([N+](=O)[O-])c([O-])cc3[O-])C2=O)cc1C	ZINC000408853880	231121376	/nfs/dbraw/zinc/12/13/76/231121376.db2.gz	YZEOPQDXGGQTCU-AWNIVKPZSA-N	-3	1	397.343	2.289	40	10		GECBML
CCn1c(=O)c(-c2[n-][nH]c(=O)c2C=Nc2nccs2)c([O-])c2ccccc21	ZINC000101628221	570277094	/nfs/dbraw/zinc/27/70/94/570277094.db2.gz	IIPSREJMYDGZAF-LUAWRHEFSA-N	-2	1	381.417	2.013	40	10		GECBML
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3/C(=O)[N-]C(=S)NC3=O)o2)c1	ZINC000059109319	570653759	/nfs/dbraw/zinc/65/37/59/570653759.db2.gz	RQKPIHNOTFODNM-UHFFFAOYSA-N	-3	1	386.341	2.098	40	10		GECBML
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3\C(=O)[N-]C(=S)NC3=O)o2)c1	ZINC000059109319	570653761	/nfs/dbraw/zinc/65/37/61/570653761.db2.gz	RQKPIHNOTFODNM-UHFFFAOYSA-N	-3	1	386.341	2.098	40	10		GECBML
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)c1	ZINC000059109319	570653765	/nfs/dbraw/zinc/65/37/65/570653765.db2.gz	RQKPIHNOTFODNM-UHFFFAOYSA-N	-3	1	386.341	2.098	40	10		GECBML
CN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C(=O)[N-]C1=S	ZINC000408913429	530039817	/nfs/dbraw/zinc/03/98/17/530039817.db2.gz	UJSQRJPLLUXLEJ-MHWRWJLKSA-N	-2	1	396.424	2.220	40	10		GECBML
Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccccc1C(=O)[O-]	ZINC000408912264	231129496	/nfs/dbraw/zinc/12/94/96/231129496.db2.gz	DVHXYUMRPHADQR-NTEUORMPSA-N	-2	1	383.429	2.049	40	10		GECBML
COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)c1[O-]	ZINC000005879699	570460046	/nfs/dbraw/zinc/46/00/46/570460046.db2.gz	GYJXCSBHGVYUKK-MLPAPPSSSA-N	-2	1	389.751	2.424	40	10		GECBML
Cc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)c(C)n1-c1cc(C(=O)[O-])ccc1Cl	ZINC000409002661	534143158	/nfs/dbraw/zinc/14/31/58/534143158.db2.gz	WBBZPWKKPPSWQA-UHFFFAOYSA-N	-2	1	387.779	2.195	40	10		GECBML
Cc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)c(C)n1-c1cc(C(=O)[O-])ccc1Cl	ZINC000409002661	534143164	/nfs/dbraw/zinc/14/31/64/534143164.db2.gz	WBBZPWKKPPSWQA-UHFFFAOYSA-N	-2	1	387.779	2.195	40	10		GECBML
Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C	ZINC000408914910	231130180	/nfs/dbraw/zinc/13/01/80/231130180.db2.gz	RMGHSKKSXZZWRV-OVCLIPMQSA-N	-2	1	397.456	2.357	40	10		GECBML
CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)[O-])c3)c2C)C(=O)[N-]C1=S	ZINC000409391249	528943078	/nfs/dbraw/zinc/94/30/78/528943078.db2.gz	IIBDAWUIZWZAFO-MHWRWJLKSA-N	-2	1	397.456	2.439	40	10		GECBML