smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(SCC(=O)[O-])[nH+]c(N)c1N=Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2)cc1	ZINC000017354577	556259379	/nfs/dbraw/zinc/25/93/79/556259379.db2.gz	APWUHHYTMQCAJM-IZHYLOQSSA-N	-1	2	487.523	2.927	40	30		JFEBLM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409065719	570116200	/nfs/dbraw/zinc/11/62/00/570116200.db2.gz	KSGZCYHQXUESLS-WOJGMQOQSA-N	-1	2	466.446	2.649	40	30		JFEBLM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408807075	570047833	/nfs/dbraw/zinc/04/78/33/570047833.db2.gz	BYSNPCJVXUICDT-RQZCQDPDSA-N	-1	2	454.410	2.693	40	30		JFEBLM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408849160	570055149	/nfs/dbraw/zinc/05/51/49/570055149.db2.gz	VKRSNWWNSQHDFF-XNTDXEJSSA-N	-1	2	454.410	2.693	40	30		JFEBLM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409065659	570116257	/nfs/dbraw/zinc/11/62/57/570116257.db2.gz	IOUUSJXJIKOILH-LDADJPATSA-N	-1	2	450.447	2.944	40	30		JFEBLM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000014133076	555700656	/nfs/dbraw/zinc/70/06/56/555700656.db2.gz	HIHGPSTZZSFNKK-GZTJUZNOSA-N	-1	2	450.447	2.862	40	30		JFEBLM
CC(/C=N/N=C1/S[C@@H](CC(=O)NCC(=O)[O-])C(=O)N1Cc1ccco1)=C\c1ccccc1	ZINC000027642144	556301307	/nfs/dbraw/zinc/30/13/07/556301307.db2.gz	DLZGYZUAZLZQDD-WDLBILFISA-N	-1	2	454.508	2.760	40	30		JFEBLM
CC(/C=N/N=C1/SC(CC(=O)NCC(=O)[O-])C(=O)N1Cc1ccco1)=C\c1ccccc1	ZINC000027642144	556301310	/nfs/dbraw/zinc/30/13/10/556301310.db2.gz	DLZGYZUAZLZQDD-WDLBILFISA-N	-1	2	454.508	2.760	40	30		JFEBLM
Cc1ccc(S(=O)(=O)[N-]n2c(S)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1	ZINC000103009088	569831636	/nfs/dbraw/zinc/83/16/36/569831636.db2.gz	MBZSUORCBILDHX-UHFFFAOYSA-N	-1	2	467.488	2.696	40	30		JFEBLM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408820880	570052030	/nfs/dbraw/zinc/05/20/30/570052030.db2.gz	ADIBWFZETVLYRC-WOJGMQOQSA-N	-1	2	466.446	2.562	40	30		JFEBLM
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1Br	ZINC000408946743	570083629	/nfs/dbraw/zinc/08/36/29/570083629.db2.gz	ZFAAGIUIKPDZOR-XNTDXEJSSA-N	-1	2	469.247	2.826	40	30		JFEBLM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409068581	570117460	/nfs/dbraw/zinc/11/74/60/570117460.db2.gz	UICHKYVGELHXFM-WOJGMQOQSA-N	-1	2	495.444	2.852	40	30		JFEBLM
CC(/C=N/N=C1/S[C@H](CC(=O)NCC(=O)[O-])C(=O)N1Cc1ccco1)=C\c1ccccc1	ZINC000027642149	556301314	/nfs/dbraw/zinc/30/13/14/556301314.db2.gz	DLZGYZUAZLZQDD-SHORKESNSA-N	-1	2	454.508	2.760	40	30		JFEBLM
CC(/C=N/N=C1/SC(CC(=O)NCC(=O)[O-])C(=O)N1Cc1ccco1)=C\c1ccccc1	ZINC000027642149	556301317	/nfs/dbraw/zinc/30/13/17/556301317.db2.gz	DLZGYZUAZLZQDD-SHORKESNSA-N	-1	2	454.508	2.760	40	30		JFEBLM
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000408941188	570082641	/nfs/dbraw/zinc/08/26/41/570082641.db2.gz	OVZYWXCLJYYGAC-OQLLNIDSSA-N	-1	2	454.822	2.725	40	30		JFEBLM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409074320	570119412	/nfs/dbraw/zinc/11/94/12/570119412.db2.gz	TVBDGDYNANMOGW-VCHYOVAHSA-N	-1	2	495.444	2.852	40	30		JFEBLM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408846217	570054546	/nfs/dbraw/zinc/05/45/46/570054546.db2.gz	IXGHPKQKYKICPK-WOJGMQOQSA-N	-1	2	450.447	2.862	40	30		JFEBLM
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000408937101	570081749	/nfs/dbraw/zinc/08/17/49/570081749.db2.gz	HWOSKNSYXFYZPL-LFIBNONCSA-N	-1	2	469.247	2.826	40	30		JFEBLM
O=[N+]([O-])c1ccc([O-])c(/C=N\N=c2\[nH][nH]/c(=N/N=C\c3cc([N+](=O)[O-])ccc3O)c3ccccc32)c1	ZINC000004946390	554483584	/nfs/dbraw/zinc/48/35/84/554483584.db2.gz	HUPSBNQMFPIADK-CBSQCECLSA-N	-1	2	488.420	2.593	40	30		JFEBLM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(OCC)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408846891	570054680	/nfs/dbraw/zinc/05/46/80/570054680.db2.gz	KMCWZBWOCFURMS-YBFXNURJSA-N	-1	2	480.473	2.952	40	30		JFEBLM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409071168	570118373	/nfs/dbraw/zinc/11/83/73/570118373.db2.gz	IHNNNSCOFLSGMO-XDHOZWIPSA-N	-1	2	480.473	2.952	40	30		JFEBLM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408849710	570055275	/nfs/dbraw/zinc/05/52/75/570055275.db2.gz	YLAALKWZSVQWLH-XDHOZWIPSA-N	-1	2	480.473	2.952	40	30		JFEBLM
O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(O)cc1O	ZINC000012530644	556000554	/nfs/dbraw/zinc/00/05/54/556000554.db2.gz	ZJUAFYMBVMCNIE-SRZZPIQSSA-N	-1	2	472.435	2.951	40	30		JFEBLM
O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cccc(O)c1O	ZINC000013026901	556219855	/nfs/dbraw/zinc/21/98/55/556219855.db2.gz	FSIJKKJKGPOLJH-SRZZPIQSSA-N	-1	2	472.435	2.951	40	30		JFEBLM
CC(C)(C)OC(=O)N=C(NCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])NC(=O)OC(C)(C)C	ZINC000077319571	569705994	/nfs/dbraw/zinc/70/59/94/569705994.db2.gz	NLJBQYVLEIKLFN-LBPRGKRZSA-N	-1	2	460.528	2.964	40	30	in-vitro	JFEBLM