smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ncnc(Nc2cc(C[N-]C(=O)C(F)(F)F)c(O)c(-c3ccc(Cl)cc3)c2)n1	ZINC000063298107	563152266	/nfs/dbraw/zinc/15/22/66/563152266.db2.gz	IUUVJFSKAMMCEA-UHFFFAOYSA-N	-1	0	438.797	3.402	1	10		IGCFRM
CCN(CC)S(=O)(=O)c1cc(O)c([O-])c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O	ZINC000095560724	563182231	/nfs/dbraw/zinc/18/22/31/563182231.db2.gz	AOCYVMBAYNHOAD-UHFFFAOYSA-N	-1	0	442.896	3.077	1	10		IGCFRM
C[C@@H]1Oc2ccc(Br)cc2C=C1/C=C1\SC(=S)N(CC(=O)[O-])C1=O	ZINC000095593954	563190855	/nfs/dbraw/zinc/19/08/55/563190855.db2.gz	OMJXGKCCPQIHKZ-BYODANBRSA-N	-1	0	426.313	3.442	1	10		IGCFRM
O=C1/C(=C/c2ccc(F)c(F)c2F)SC(=S)N1[N-]S(=O)(=O)c1ccccc1	ZINC000013680709	563000839	/nfs/dbraw/zinc/00/08/39/563000839.db2.gz	JAVWTLRJAKGQNZ-WQLSENKSSA-N	-1	0	430.454	3.199	1	10		IGCFRM
CCOc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1	ZINC000029130784	563075602	/nfs/dbraw/zinc/07/56/02/563075602.db2.gz	BQOUWXFQBLJGOZ-UHFFFAOYSA-N	-1	0	438.461	3.433	1	10		IGCFRM
O=C([O-])c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1	ZINC000095581678	563187668	/nfs/dbraw/zinc/18/76/68/563187668.db2.gz	IGHQWAOCZPVUMZ-PWRODBHTSA-N	-1	0	430.416	3.142	1	10		IGCFRM
O=C(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(O)c([O-])c1[N+](=O)[O-]	ZINC000013677691	563000600	/nfs/dbraw/zinc/00/06/00/563000600.db2.gz	YJBRODWYBBJIOI-UHFFFAOYSA-N	-1	0	439.390	3.420	1	10		IGCFRM
Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(Cl)cc1C(N)=O	ZINC000073276447	563171635	/nfs/dbraw/zinc/17/16/35/563171635.db2.gz	GCTCEMMSDGZFNA-UHFFFAOYSA-N	-1	0	425.872	3.321	1	10		IGCFRM
Cc1ccc(S(=O)(=O)[N-]c2c(O)c3ccccc3c(O)c2-n2cnc3ccccc32)cc1	ZINC000001650360	562923782	/nfs/dbraw/zinc/92/37/82/562923782.db2.gz	YZMFREUHIKGBFH-YADHBBJMSA-N	-1	0	445.500	3.312	1	10		IGCFRM
COc1ccc(N2CCN(C(=O)CCCn3c(=O)c4ccccc4[n-]c3=S)CC2)cc1	ZINC000064492146	563153767	/nfs/dbraw/zinc/15/37/67/563153767.db2.gz	MKZJNIAQVBBHSU-UHFFFAOYSA-N	-1	0	438.553	3.197	1	10		IGCFRM
CC(=O)c1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1	ZINC000029130723	563075623	/nfs/dbraw/zinc/07/56/23/563075623.db2.gz	VRZCMDBDQUYYIB-UHFFFAOYSA-N	-1	0	436.445	3.237	1	10		IGCFRM
CCOc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O	ZINC000029130851	563075620	/nfs/dbraw/zinc/07/56/20/563075620.db2.gz	GZFYHEVWXRIXES-UHFFFAOYSA-N	-1	0	438.461	3.433	1	10		IGCFRM
COc1cc(OC)c(C(=O)c2ccccc2Br)c([O-])c1CN1CCN(C)CC1	ZINC000049070473	563137701	/nfs/dbraw/zinc/13/77/01/563137701.db2.gz	RVLHOTVUKMRJNN-UHFFFAOYSA-N	-1	0	449.345	3.150	1	10		IGCFRM
Nc1c(S(=O)(=O)[O-])cc(Nc2cc(F)cc(F)c2)c2c1C(=O)c1ccccc1C2=O	ZINC000066066275	563157102	/nfs/dbraw/zinc/15/71/02/563157102.db2.gz	RWTLBALVZXOAHG-UHFFFAOYSA-N	-1	0	430.388	3.313	1	10		IGCFRM
Cc1ccc(S(=O)(=O)[N-]c2c(O)c3ccccc3c(O)c2-n2cnc3ccccc32)cc1	ZINC000001650359	562923764	/nfs/dbraw/zinc/92/37/64/562923764.db2.gz	YZMFREUHIKGBFH-FGZHOGPDSA-N	-1	0	445.500	3.312	1	10		IGCFRM
O=C([O-])CCCCCn1c(=O)c2sccc2nc1SCC(=O)c1ccc(O)c(O)c1	ZINC000002925624	562930662	/nfs/dbraw/zinc/93/06/62/562930662.db2.gz	IXLKDVXAFJSTNQ-UHFFFAOYSA-N	-1	0	448.522	3.489	3	10		IGCFRM
O=C(c1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCCCC1	ZINC000040575820	563105293	/nfs/dbraw/zinc/10/52/93/563105293.db2.gz	QQNMLURCXJYAMV-UHFFFAOYSA-N	-1	0	447.498	3.026	1	10		IGCFRM
COc1cc2c(cc(C(=O)[O-])nc2C(=O)c2ccc(O)c(O)c2)c(Br)c1O	ZINC000013470142	562987700	/nfs/dbraw/zinc/98/77/00/562987700.db2.gz	GUWSZCONKNJQQX-UHFFFAOYSA-N	-1	0	434.198	3.052	1	10		IGCFRM
Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(-n2ccnc2CO)cc1	ZINC000072122661	563163919	/nfs/dbraw/zinc/16/39/19/563163919.db2.gz	LAIRKJKLXDXOCM-UHFFFAOYSA-N	-1	0	444.491	3.247	1	10		IGCFRM
O=C([O-])[C@H](Cc1ccc(O)cc1)NC=C1C(=O)N(c2ccccc2)N=C1c1ccccc1	ZINC000072176921	563165775	/nfs/dbraw/zinc/16/57/75/563165775.db2.gz	QQYFDLLHXQGJJM-DYEBDLIZSA-N	-1	0	427.460	3.313	1	10		IGCFRM
O=C1/C(=C/c2cc(F)c(F)cc2F)SC(=S)N1[N-]S(=O)(=O)c1ccccc1	ZINC000013680714	563000904	/nfs/dbraw/zinc/00/09/04/563000904.db2.gz	KOTPTSBSLSFZHB-AUWJEWJLSA-N	-1	0	430.454	3.199	1	10		IGCFRM
O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc(O)c([O-])c([N+](=O)[O-])c1	ZINC000013585745	562995079	/nfs/dbraw/zinc/99/50/79/562995079.db2.gz	WPPYOAHAQQFIEV-UHFFFAOYSA-N	-1	0	425.363	3.030	1	10		IGCFRM
O=C(c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCSC1	ZINC000040568559	563105232	/nfs/dbraw/zinc/10/52/32/563105232.db2.gz	HVOIRBJMOYVVAW-UHFFFAOYSA-N	-1	0	440.959	3.292	1	10		IGCFRM
Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2ncc(C(=O)[O-])s2)c1	ZINC000082158370	563173991	/nfs/dbraw/zinc/17/39/91/563173991.db2.gz	JJRCQFOJQGXVPO-FKQXODTLSA-N	-1	0	432.567	3.393	1	10		IGCFRM
O=C1/C(=C/c2cc(F)c(F)c(F)c2)SC(=S)N1[N-]S(=O)(=O)c1ccccc1	ZINC000013680712	563000836	/nfs/dbraw/zinc/00/08/36/563000836.db2.gz	RTJZGZDMOCVJOP-JYRVWZFOSA-N	-1	0	430.454	3.199	1	10		IGCFRM
O=C1[N-]C(=O)C(=Cc2ccc(OCCOc3ccc(Br)cc3)cc2)C(=O)N1	ZINC000040431235	563103602	/nfs/dbraw/zinc/10/36/02/563103602.db2.gz	RSJPEIKUNUDIOA-UHFFFAOYSA-N	-1	0	431.242	3.497	1	10		IGCFRM
O=C([O-])[C@@H]1CN(c2ccc(F)cc2)c2c(O)c3c(c(O)c2C1=O)C(=O)c1ccccc1C3=O	ZINC000040465192	563103843	/nfs/dbraw/zinc/10/38/43/563103843.db2.gz	XCYVLWWDDNOILP-CQSZACIVSA-N	-1	0	447.374	3.048	1	10		IGCFRM
COc1ccc(C(=O)N2CCCCC2)c([N-]S(=O)(=O)c2cccc3nsnc32)c1	ZINC000040575641	563105307	/nfs/dbraw/zinc/10/53/07/563105307.db2.gz	ZEXONYFHMYWCFA-UHFFFAOYSA-N	-1	0	432.527	3.127	1	10		IGCFRM
CC[C@@H](O)c1cc(O)c2c(=O)c3c(cc-2o1)O[C@@](C)(CCc1ccc(N)cc1)[C@H](O)C3	ZINC000085593571	291355648	/nfs/dbraw/zinc/35/56/48/291355648.db2.gz	FHWCTILCEHKHSJ-WONHAXNMSA-N	-1	0	425.481	3.212	1	10	biogenic,in-vitro	IGCFRM
O=C(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc(O)c([O-])c([N+](=O)[O-])c1	ZINC000003975390	562940261	/nfs/dbraw/zinc/94/02/61/562940261.db2.gz	KVIVJQWOYSWCCZ-UHFFFAOYSA-N	-1	0	439.390	3.420	1	10	in-vivo	IGCFRM
CN(C)c1ccc(C(=O)N2CCCCC2)c([N-]S(=O)(=O)c2cccc3nsnc32)c1	ZINC000040576054	563105291	/nfs/dbraw/zinc/10/52/91/563105291.db2.gz	SKACFKKWYUWVOW-UHFFFAOYSA-N	-1	0	445.570	3.184	1	10		IGCFRM
Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]3[C@@H]2c2ccccc2O)cc1	ZINC000084671884	563175333	/nfs/dbraw/zinc/17/53/33/563175333.db2.gz	VPIWDPCMACYVBQ-FSSWDIPSSA-N	-1	0	444.443	3.450	1	10		IGCFRM
CN1C(=O)/C(=C/c2cc3ccccc3n2CC(=O)[O-])C(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000045339589	563131911	/nfs/dbraw/zinc/13/19/11/563131911.db2.gz	DAVSIEJKGYJLSA-BOPFTXTBSA-N	-1	0	437.839	3.388	1	10		IGCFRM
Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(N2CCOCC2)cc1	ZINC000072122929	563163980	/nfs/dbraw/zinc/16/39/80/563163980.db2.gz	YBPZNBOESIVMIY-UHFFFAOYSA-N	-1	0	433.508	3.405	1	10		IGCFRM
C[C@H]1Oc2ccc(Br)cc2C=C1/C=C1\SC(=S)N(CC(=O)[O-])C1=O	ZINC000095593953	563190839	/nfs/dbraw/zinc/19/08/39/563190839.db2.gz	OMJXGKCCPQIHKZ-NWKJQJTJSA-N	-1	0	426.313	3.442	1	10		IGCFRM
COC(=O)/C(=C\c1ccc(O)c(O)c1)c1c([O-])cc(/C=C/c2ccc(O)c(O)c2)oc1=O	ZINC000028647751	563060942	/nfs/dbraw/zinc/06/09/42/563060942.db2.gz	KSCNEEIWGUYULB-GMKMYQCMSA-N	-1	0	438.388	3.052	1	10		IGCFRM
O=C([O-])[C@H]1CN(c2ccc(F)cc2)c2c(O)c3c(c(O)c2C1=O)C(=O)c1ccccc1C3=O	ZINC000040465193	563103850	/nfs/dbraw/zinc/10/38/50/563103850.db2.gz	XCYVLWWDDNOILP-AWEZNQCLSA-N	-1	0	447.374	3.048	1	10		IGCFRM
COc1ccc(C(=O)N2[N-]C(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)cc1	ZINC000040939322	563113370	/nfs/dbraw/zinc/11/33/70/563113370.db2.gz	BBIPBEAEVJEJBH-PXLXIMEGSA-N	-1	0	428.444	3.371	1	10		IGCFRM
COC(=O)c1cc(-c2ccc(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)s2)ccc1O	ZINC000029046144	563072624	/nfs/dbraw/zinc/07/26/24/563072624.db2.gz	JLMQUECACLUIMI-AUWJEWJLSA-N	-1	0	435.504	3.193	1	10		IGCFRM
Nc1ccc(N2CCN(c3ncc(C([O-])(C(F)(F)F)C(F)(F)F)s3)CC2)cc1	ZINC000064540276	563155244	/nfs/dbraw/zinc/15/52/44/563155244.db2.gz	DVDWMIOVEWMQFM-UHFFFAOYSA-N	-1	0	426.386	3.364	1	10		IGCFRM