smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CC(=Cc1ccc(OCCC(=O)[O-])cc1)C(=O)c1cccc(-c2nnn[n-]2)c1	ZINC000826378982	608217316	/nfs/dbraw/zinc/21/73/16/608217316.db2.gz	GHEORAJHSZGYBP-YBEGLDIGSA-N	-2	3	389.371	2.510	20	50		GFGDHL
N#CC(=Cc1ccc(OCCC(=O)[O-])cc1)C(=O)c1cccc(-c2nn[n-]n2)c1	ZINC000826378982	608217317	/nfs/dbraw/zinc/21/73/17/608217317.db2.gz	GHEORAJHSZGYBP-YBEGLDIGSA-N	-2	3	389.371	2.510	20	50		GFGDHL
Cc1ccc(C(=O)[O-])cc1NC(=O)[C@H](C)OC(=O)/C(C#N)=C/c1ccc([O-])cc1	ZINC000832918933	601590241	/nfs/dbraw/zinc/59/02/41/601590241.db2.gz	ZGZGOQGADOBINT-WFSQQTBHSA-N	-2	3	394.383	2.876	20	50		GFGDHL
O=C([O-])N(CC(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl)c1ccccc1	ZINC000831450531	605246069	/nfs/dbraw/zinc/24/60/69/605246069.db2.gz	DEXWXNPQBYDJMM-UHFFFAOYSA-N	-2	3	382.203	2.939	20	50		GFGDHL
O=C([O-])c1ccc(C(=O)N[N-]C(=O)c2ccc(F)cc2Br)cc1F	ZINC000833149666	604813140	/nfs/dbraw/zinc/81/31/40/604813140.db2.gz	YJDCDGSTUIAPAJ-UHFFFAOYSA-N	-2	3	399.147	2.500	20	50		GFGDHL
N#CC(=Cc1cccc(OCCC(=O)[O-])c1)C(=O)c1cccc(-c2nnn[n-]2)c1	ZINC000826378925	608215499	/nfs/dbraw/zinc/21/54/99/608215499.db2.gz	DYDNVUIXJDQQCR-CXUHLZMHSA-N	-2	3	389.371	2.510	20	50		GFGDHL
N#CC(=Cc1cccc(OCCC(=O)[O-])c1)C(=O)c1cccc(-c2nn[n-]n2)c1	ZINC000826378925	608215500	/nfs/dbraw/zinc/21/55/00/608215500.db2.gz	DYDNVUIXJDQQCR-CXUHLZMHSA-N	-2	3	389.371	2.510	20	50		GFGDHL
O=C([O-])NN=C([O-])NCCOc1c(Cl)cc(Br)cc1Cl	ZINC000834250370	606057576	/nfs/dbraw/zinc/05/75/76/606057576.db2.gz	IAIUKJRWTSSUTC-UHFFFAOYSA-N	-2	3	387.017	2.617	20	50		GFGDHL
Cc1ccc(NC(=O)N[N-]C(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)c(Cl)c1	ZINC000832948332	600815111	/nfs/dbraw/zinc/81/51/11/600815111.db2.gz	FZMWQEGCHHTBFC-UHFFFAOYSA-N	-2	3	392.755	2.721	20	50		GFGDHL
C[C@H](Oc1cccc(C=C(C#N)C(=O)c2cccc(-c3nnn[n-]3)c2)c1)C(=O)[O-]	ZINC000824737025	608216147	/nfs/dbraw/zinc/21/61/47/608216147.db2.gz	BCTWKYGDFFBXBT-LUMBYOQCSA-N	-2	3	389.371	2.508	20	50		GFGDHL
C[C@H](Oc1cccc(C=C(C#N)C(=O)c2cccc(-c3nn[n-]n3)c2)c1)C(=O)[O-]	ZINC000824737025	608216148	/nfs/dbraw/zinc/21/61/48/608216148.db2.gz	BCTWKYGDFFBXBT-LUMBYOQCSA-N	-2	3	389.371	2.508	20	50		GFGDHL
Cc1ccc(C(=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)/C(C#N)=C\c1ccc([O-])cc1	ZINC000832918934	601590191	/nfs/dbraw/zinc/59/01/91/601590191.db2.gz	ZGZGOQGADOBINT-WPBJZHHJSA-N	-2	3	394.383	2.876	20	50		GFGDHL
O=S(=O)([N-]c1cc(-c2nn[n-]n2)ccc1O)c1ccc(CCCCl)cc1	ZINC000823583290	606211154	/nfs/dbraw/zinc/21/11/54/606211154.db2.gz	LJFDXVWDTYNNPX-UHFFFAOYSA-N	-2	3	393.856	2.545	20	50		GFGDHL
CC(C)(CC(=O)[O-])CC(=O)N[N-]C(=O)c1ccc(Br)cc1Cl	ZINC000833454926	605107876	/nfs/dbraw/zinc/10/78/76/605107876.db2.gz	XTXIFZCBZIMAOA-UHFFFAOYSA-N	-2	3	391.649	2.755	20	50		GFGDHL
Cc1ccccc1C(=O)N[N-]C(=O)c1c(Cl)cc(-c2nn[n-]n2)cc1Cl	ZINC000826306121	607833440	/nfs/dbraw/zinc/83/34/40/607833440.db2.gz	QRLSORWPKFVLOY-UHFFFAOYSA-N	-2	3	391.218	2.557	20	50		GFGDHL
O=C([O-])c1ccc(C(=O)[N-]NC(=O)Nc2ccc(-c3ccccc3)cc2)nc1	ZINC000833149433	600815002	/nfs/dbraw/zinc/81/50/02/600815002.db2.gz	QGXOHNJQHOOEET-UHFFFAOYSA-N	-2	3	376.372	2.913	20	50		GFGDHL
CCN(CC)Cc1ccc(C(=O)[N-]NC(=O)c2ccc(NC(=O)[O-])c(C)c2)o1	ZINC000827046276	605890172	/nfs/dbraw/zinc/89/01/72/605890172.db2.gz	QHBBQGDCKSMLPG-UHFFFAOYSA-N	-2	3	388.424	2.595	20	50		GFGDHL
O=C(NN=Cc1cc(Cl)c([O-])cc1Cl)c1cccc(-c2nnn[n-]2)c1	ZINC000826444745	607965066	/nfs/dbraw/zinc/96/50/66/607965066.db2.gz	SECGNXADZRSGEN-UHFFFAOYSA-N	-2	3	377.191	2.643	20	50		GFGDHL
O=C(NN=Cc1cc(Cl)c([O-])cc1Cl)c1cccc(-c2nn[n-]n2)c1	ZINC000826444745	607965067	/nfs/dbraw/zinc/96/50/67/607965067.db2.gz	SECGNXADZRSGEN-UHFFFAOYSA-N	-2	3	377.191	2.643	20	50		GFGDHL
O=C(NN=Cc1cc(Cl)c([O-])cc1Cl)c1ccc(-c2nnn[n-]2)cc1	ZINC000826444434	607965254	/nfs/dbraw/zinc/96/52/54/607965254.db2.gz	GKDISWJLYRGJCM-UHFFFAOYSA-N	-2	3	377.191	2.643	20	50		GFGDHL
O=C(NN=Cc1cc(Cl)c([O-])cc1Cl)c1ccc(-c2nn[n-]n2)cc1	ZINC000826444434	607965255	/nfs/dbraw/zinc/96/52/55/607965255.db2.gz	GKDISWJLYRGJCM-UHFFFAOYSA-N	-2	3	377.191	2.643	20	50		GFGDHL
CCc1[nH]c(C(=O)N[N-]C(=O)c2ccc(Cl)cc2Cl)c(C)c1C(=O)[O-]	ZINC000830196880	604388793	/nfs/dbraw/zinc/38/87/93/604388793.db2.gz	OMKHQUBYBSYATG-UHFFFAOYSA-N	-2	3	384.219	2.965	20	50		GFGDHL
COc1cc(NC(=O)[O-])c(Cl)cc1C(=O)NNC(=O)c1ccc(C)cc1[O-]	ZINC000829186931	603497574	/nfs/dbraw/zinc/49/75/74/603497574.db2.gz	ADDPZBWWZPIZKX-UHFFFAOYSA-N	-2	3	393.783	2.527	20	50		GFGDHL
N#CC(=Cc1cccc(OCCC(=O)[O-])c1)C(=O)c1cccc(-c2nnn[n-]2)c1	ZINC000826378926	608215405	/nfs/dbraw/zinc/21/54/05/608215405.db2.gz	DYDNVUIXJDQQCR-SXGWCWSVSA-N	-2	3	389.371	2.510	20	50		GFGDHL
N#CC(=Cc1cccc(OCCC(=O)[O-])c1)C(=O)c1cccc(-c2nn[n-]n2)c1	ZINC000826378926	608215406	/nfs/dbraw/zinc/21/54/06/608215406.db2.gz	DYDNVUIXJDQQCR-SXGWCWSVSA-N	-2	3	389.371	2.510	20	50		GFGDHL
O=C([O-])Nc1cc(C(=O)NNC(=O)c2ccccc2[O-])cc(C(F)(F)F)c1	ZINC000833281286	602060183	/nfs/dbraw/zinc/06/01/83/602060183.db2.gz	IEPCLECPLOCGMT-UHFFFAOYSA-N	-2	3	383.282	2.576	20	50		GFGDHL
C[C@@H](Oc1cccc(C=C(C#N)C(=O)c2cccc(-c3nnn[n-]3)c2)c1)C(=O)[O-]	ZINC000824737027	608215939	/nfs/dbraw/zinc/21/59/39/608215939.db2.gz	BCTWKYGDFFBXBT-VJMCZWTHSA-N	-2	3	389.371	2.508	20	50		GFGDHL
C[C@@H](Oc1cccc(C=C(C#N)C(=O)c2cccc(-c3nn[n-]n3)c2)c1)C(=O)[O-]	ZINC000824737027	608215940	/nfs/dbraw/zinc/21/59/40/608215940.db2.gz	BCTWKYGDFFBXBT-VJMCZWTHSA-N	-2	3	389.371	2.508	20	50		GFGDHL
O=C([O-])Nc1ccc(C(=O)NN=c2ccc(C(F)(F)F)n[n-]2)c(Cl)c1	ZINC000834255229	606034497	/nfs/dbraw/zinc/03/44/97/606034497.db2.gz	HZLFFQOZBPKRCK-UHFFFAOYSA-N	-2	3	375.694	2.996	20	50		GFGDHL
C[C@H](Oc1cccc(C=C(C#N)C(=O)c2cccc(-c3nnn[n-]3)c2)c1)C(=O)[O-]	ZINC000824737030	608215799	/nfs/dbraw/zinc/21/57/99/608215799.db2.gz	BCTWKYGDFFBXBT-WIJRQFRKSA-N	-2	3	389.371	2.508	20	50		GFGDHL
C[C@H](Oc1cccc(C=C(C#N)C(=O)c2cccc(-c3nn[n-]n3)c2)c1)C(=O)[O-]	ZINC000824737030	608215800	/nfs/dbraw/zinc/21/58/00/608215800.db2.gz	BCTWKYGDFFBXBT-WIJRQFRKSA-N	-2	3	389.371	2.508	20	50		GFGDHL
CCN(CC)Cc1ccc(C(=O)[N-]NC(=O)c2ccc(C)c(NC(=O)[O-])c2)o1	ZINC000827046632	603406773	/nfs/dbraw/zinc/40/67/73/603406773.db2.gz	XRVHFYJJLLESOO-UHFFFAOYSA-N	-2	3	388.424	2.595	20	50		GFGDHL
Cc1ccc(C(=O)[O-])cc1NC(=O)[C@H](C)OC(=O)/C(C#N)=C\c1ccc([O-])cc1	ZINC000832918931	601590195	/nfs/dbraw/zinc/59/01/95/601590195.db2.gz	ZGZGOQGADOBINT-LWLPBDFMSA-N	-2	3	394.383	2.876	20	50		GFGDHL
Cc1ccc(C(=O)N[N-]C(=O)c2ccccc2Br)cc1NC(=O)[O-]	ZINC000830225277	603211807	/nfs/dbraw/zinc/21/18/07/603211807.db2.gz	JKLCMURTDNZDFB-UHFFFAOYSA-N	-2	3	392.209	2.922	20	50		GFGDHL
C[C@@H](C(=O)N[N-]C(=O)c1ccc2ccccc2n1)[C@H](NC(=O)[O-])c1ccccc1	ZINC000823703038	603209303	/nfs/dbraw/zinc/20/93/03/603209303.db2.gz	NJEQATOMRMTDQF-ACJLOTCBSA-N	-2	3	392.415	2.641	20	50		GFGDHL
C[C@H](C(=O)N[N-]C(=O)c1ccc2ccccc2n1)[C@H](NC(=O)[O-])c1ccccc1	ZINC000823703044	603209412	/nfs/dbraw/zinc/20/94/12/603209412.db2.gz	NJEQATOMRMTDQF-UGSOOPFHSA-N	-2	3	392.415	2.641	20	50		GFGDHL
CN(C)c1ccc(NC(=O)N[N-]C(=O)c2ccc(NC(=O)[O-])cc2Cl)cc1	ZINC000828074023	604032211	/nfs/dbraw/zinc/03/22/11/604032211.db2.gz	SLFHSUCJRWHVTJ-UHFFFAOYSA-N	-2	3	391.815	2.962	20	50		GFGDHL
Cc1cc(C(=O)N[N-]C(=O)c2ccccc2Br)ccc1NC(=O)[O-]	ZINC000829961792	605804144	/nfs/dbraw/zinc/80/41/44/605804144.db2.gz	LQCFUZVMEFICDK-UHFFFAOYSA-N	-2	3	392.209	2.922	20	50		GFGDHL
Cc1ccc(C(=O)NNC(=O)c2cc(NC(=O)[O-])cc(C(F)(F)F)c2)c([O-])c1	ZINC000832911622	602060306	/nfs/dbraw/zinc/06/03/06/602060306.db2.gz	HVKROESUJCVMAB-UHFFFAOYSA-N	-2	3	397.309	2.884	20	50		GFGDHL
C[C@@H](C(=O)N[N-]C(=O)c1ccc2ccccc2n1)[C@@H](NC(=O)[O-])c1ccccc1	ZINC000823703040	603209427	/nfs/dbraw/zinc/20/94/27/603209427.db2.gz	NJEQATOMRMTDQF-FZKQIMNGSA-N	-2	3	392.415	2.641	20	50		GFGDHL
C[C@H](Sc1ccccc1C(=O)NN=c1ccc(C(F)(F)F)n[n-]1)C(=O)[O-]	ZINC000833544890	604527289	/nfs/dbraw/zinc/52/72/89/604527289.db2.gz	BFHINTSFSVECNX-QMMMGPOBSA-N	-2	3	386.355	2.818	20	50		GFGDHL
Cc1ccc(C(=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)/C(C#N)=C/c1ccc([O-])cc1	ZINC000832918930	601590311	/nfs/dbraw/zinc/59/03/11/601590311.db2.gz	ZGZGOQGADOBINT-BPKVKKHESA-N	-2	3	394.383	2.876	20	50		GFGDHL
Cc1cc(-c2nnn[n-]2)ccc1C(=O)NN=c1[n-]c(-c2ccc(Cl)cc2)no1	ZINC000826249868	607690230	/nfs/dbraw/zinc/69/02/30/607690230.db2.gz	YWSBXNLODXHBLF-UHFFFAOYSA-N	-2	3	396.798	2.635	20	50		GFGDHL
Cc1cc(-c2nn[n-]n2)ccc1C(=O)NN=c1[n-]c(-c2ccc(Cl)cc2)no1	ZINC000826249868	607690232	/nfs/dbraw/zinc/69/02/32/607690232.db2.gz	YWSBXNLODXHBLF-UHFFFAOYSA-N	-2	3	396.798	2.635	20	50		GFGDHL
N#CC(=Cc1ccc(OCCC(=O)[O-])cc1)C(=O)c1cccc(-c2nnn[n-]2)c1	ZINC000826378981	608217337	/nfs/dbraw/zinc/21/73/37/608217337.db2.gz	GHEORAJHSZGYBP-MHWRWJLKSA-N	-2	3	389.371	2.510	20	50		GFGDHL
N#CC(=Cc1ccc(OCCC(=O)[O-])cc1)C(=O)c1cccc(-c2nn[n-]n2)c1	ZINC000826378981	608217338	/nfs/dbraw/zinc/21/73/38/608217338.db2.gz	GHEORAJHSZGYBP-MHWRWJLKSA-N	-2	3	389.371	2.510	20	50		GFGDHL
C[C@H](C(=O)N[N-]C(=O)c1ccc2ccccc2n1)[C@@H](NC(=O)[O-])c1ccccc1	ZINC000823703042	603209433	/nfs/dbraw/zinc/20/94/33/603209433.db2.gz	NJEQATOMRMTDQF-SCLBCKFNSA-N	-2	3	392.415	2.641	20	50		GFGDHL
COc1cc(NC(=O)[O-])c(Cl)cc1C(=O)N[N-]C(=O)c1ccccc1F	ZINC000829187886	603222147	/nfs/dbraw/zinc/22/21/47/603222147.db2.gz	QBFCSDCFWQHMBQ-UHFFFAOYSA-N	-2	3	381.747	2.652	20	50		GFGDHL
C[C@@H](Oc1cccc(C=C(C#N)C(=O)c2cccc(-c3nnn[n-]3)c2)c1)C(=O)[O-]	ZINC000824737019	608216186	/nfs/dbraw/zinc/21/61/86/608216186.db2.gz	BCTWKYGDFFBXBT-GGNJANJASA-N	-2	3	389.371	2.508	20	50		GFGDHL
C[C@@H](Oc1cccc(C=C(C#N)C(=O)c2cccc(-c3nn[n-]n3)c2)c1)C(=O)[O-]	ZINC000824737019	608216187	/nfs/dbraw/zinc/21/61/87/608216187.db2.gz	BCTWKYGDFFBXBT-GGNJANJASA-N	-2	3	389.371	2.508	20	50		GFGDHL
C[C@@H](Sc1ccccc1C(=O)NN=c1ccc(C(F)(F)F)n[n-]1)C(=O)[O-]	ZINC000833544889	604527261	/nfs/dbraw/zinc/52/72/61/604527261.db2.gz	BFHINTSFSVECNX-MRVPVSSYSA-N	-2	3	386.355	2.818	20	50		GFGDHL
O=C(CCc1ccccc1O)[N-][N-]S(=O)(=O)c1c(Cl)cccc1Cl	ZINC000106008531	655100734	/nfs/dbraw/zinc/10/07/34/655100734.db2.gz	AYKZJNVAKUSZKD-UHFFFAOYSA-N	-2	3	389.260	2.641	20	50		GFGDHL