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([O-])c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3F)N(Cc3ccc4c(c3)OCO4)C2=O)cc1	ZINC000001443213	551673521	/nfs/dbraw/zinc/67/35/21/551673521.db2.gz	MLTQLKRKJZJQKG-DSWYMIRZSA-N	-1	2	521.526	4.413	50	30		KIEALM
O=C([O-])c1ccc(NC(=O)CC2S/C(=N\c3ccccc3F)N(Cc3ccc4c(c3)OCO4)C2=O)cc1	ZINC000001443213	551673520	/nfs/dbraw/zinc/67/35/20/551673520.db2.gz	MLTQLKRKJZJQKG-DSWYMIRZSA-N	-1	2	521.526	4.413	50	30		KIEALM
O=C([O-])c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3F)N(Cc3ccc4c(c3)OCO4)C2=O)cc1	ZINC000001443214	551673470	/nfs/dbraw/zinc/67/34/70/551673470.db2.gz	MLTQLKRKJZJQKG-RPHWMWBOSA-N	-1	2	521.526	4.413	50	30		KIEALM
O=C([O-])c1ccc(NC(=O)CC2S/C(=N\c3ccccc3F)N(Cc3ccc4c(c3)OCO4)C2=O)cc1	ZINC000001443214	551673467	/nfs/dbraw/zinc/67/34/67/551673467.db2.gz	MLTQLKRKJZJQKG-RPHWMWBOSA-N	-1	2	521.526	4.413	50	30		KIEALM
CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccccc1C#N	ZINC000008452798	553064699	/nfs/dbraw/zinc/06/46/99/553064699.db2.gz	BIQKTYBLHUFHHL-UHFFFAOYSA-N	-1	2	642.159	4.314	50	30		KIEALM
O=C(C[C@@H]1S/C(=N\CCc2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000009287848	553234201	/nfs/dbraw/zinc/23/42/01/553234201.db2.gz	XHHUILIQJDYPPG-NFOKUVPFSA-N	-1	2	501.608	4.499	50	30		KIEALM
O=C(CC1S/C(=N\CCc2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000009287848	553234198	/nfs/dbraw/zinc/23/41/98/553234198.db2.gz	XHHUILIQJDYPPG-NFOKUVPFSA-N	-1	2	501.608	4.499	50	30		KIEALM
O=C(C[C@H]1S/C(=N\CCc2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000009287850	553234252	/nfs/dbraw/zinc/23/42/52/553234252.db2.gz	XHHUILIQJDYPPG-CFZMGFRKSA-N	-1	2	501.608	4.499	50	30		KIEALM
O=C(CC1S/C(=N\CCc2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000009287850	553234251	/nfs/dbraw/zinc/23/42/51/553234251.db2.gz	XHHUILIQJDYPPG-CFZMGFRKSA-N	-1	2	501.608	4.499	50	30		KIEALM
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000009846311	553311579	/nfs/dbraw/zinc/31/15/79/553311579.db2.gz	SDAPCQIFWLJZGZ-UGSMRDLSSA-N	-1	2	503.536	4.274	50	30		KIEALM
O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000009846311	553311577	/nfs/dbraw/zinc/31/15/77/553311577.db2.gz	SDAPCQIFWLJZGZ-UGSMRDLSSA-N	-1	2	503.536	4.274	50	30		KIEALM
O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000009846312	553311566	/nfs/dbraw/zinc/31/15/66/553311566.db2.gz	SDAPCQIFWLJZGZ-HMHYKHAESA-N	-1	2	503.536	4.274	50	30		KIEALM
O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000009846312	553311563	/nfs/dbraw/zinc/31/15/63/553311563.db2.gz	SDAPCQIFWLJZGZ-HMHYKHAESA-N	-1	2	503.536	4.274	50	30		KIEALM
C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000059778386	554429294	/nfs/dbraw/zinc/42/92/94/554429294.db2.gz	SEQWXTQDZCTRBI-LICLKQGHSA-N	-1	2	529.343	4.465	50	30		KIEALM
CC(C)(C)OC(=O)N[C@@H](CCCNC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000071788015	553637499	/nfs/dbraw/zinc/63/74/99/553637499.db2.gz	ZWRJPLNCTNRXPE-NRFANRHFSA-N	-1	2	542.589	4.158	50	30		KIEALM
CC(C)(C)OC(=O)N[C@H](CCCNC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000071788039	553637433	/nfs/dbraw/zinc/63/74/33/553637433.db2.gz	ZWRJPLNCTNRXPE-OAQYLSRUSA-N	-1	2	542.589	4.158	50	30		KIEALM
C=CCOC(=O)N=C(NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])NC(=O)OCC=C	ZINC000097950107	553803396	/nfs/dbraw/zinc/80/33/96/553803396.db2.gz	RSPFZCDVPTYBLY-DEOSSOPVSA-N	-1	2	564.595	4.143	50	30		KIEALM
CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NN(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1	ZINC000097958498	553855245	/nfs/dbraw/zinc/85/52/45/553855245.db2.gz	XIGYWZHSSWEVLR-UNOMPAQXSA-N	-1	2	519.457	4.092	50	30		KIEALM
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1	ZINC000097960287	553870026	/nfs/dbraw/zinc/87/00/26/553870026.db2.gz	BKKBRQPVACFIDB-GDHFJQHYSA-N	-1	2	533.562	4.283	50	30		KIEALM
COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1	ZINC000097960287	553870024	/nfs/dbraw/zinc/87/00/24/553870024.db2.gz	BKKBRQPVACFIDB-GDHFJQHYSA-N	-1	2	533.562	4.283	50	30		KIEALM
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1	ZINC000097960288	553869918	/nfs/dbraw/zinc/86/99/18/553869918.db2.gz	BKKBRQPVACFIDB-JIDDHEAESA-N	-1	2	533.562	4.283	50	30		KIEALM
COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1	ZINC000097960288	553869916	/nfs/dbraw/zinc/86/99/16/553869916.db2.gz	BKKBRQPVACFIDB-JIDDHEAESA-N	-1	2	533.562	4.283	50	30		KIEALM
CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1	ZINC000097960377	553871098	/nfs/dbraw/zinc/87/10/98/553871098.db2.gz	VGVHOSDLMFCIOC-VYBVFNFSSA-N	-1	2	575.599	4.451	50	30		KIEALM
CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1	ZINC000097960377	553871096	/nfs/dbraw/zinc/87/10/96/553871096.db2.gz	VGVHOSDLMFCIOC-VYBVFNFSSA-N	-1	2	575.599	4.451	50	30		KIEALM
CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1	ZINC000097960378	553870946	/nfs/dbraw/zinc/87/09/46/553870946.db2.gz	VGVHOSDLMFCIOC-ZDESHFQZSA-N	-1	2	575.599	4.451	50	30		KIEALM
CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1	ZINC000097960378	553870940	/nfs/dbraw/zinc/87/09/40/553870940.db2.gz	VGVHOSDLMFCIOC-ZDESHFQZSA-N	-1	2	575.599	4.451	50	30		KIEALM
C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000097960530	553872315	/nfs/dbraw/zinc/87/23/15/553872315.db2.gz	SEQWXTQDZCTRBI-YVLHZVERSA-N	-1	2	529.343	4.465	50	30		KIEALM
CC(C)(C)OC(=O)N=C(NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])NC(=O)OC(C)(C)C	ZINC000100230493	554256358	/nfs/dbraw/zinc/25/63/58/554256358.db2.gz	KWUNKMXCVKSAEL-QFIPXVFZSA-N	-1	2	568.627	4.384	50	30		KIEALM
COC(=O)C[C@H](c1ccc(O)c(Cl)c1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccc(O)c(Cl)c2)C(=O)C1=O	ZINC000217965309	571602780	/nfs/dbraw/zinc/60/27/80/571602780.db2.gz	OSKUNDKCYUYNLU-ZIAGYGMSSA-N	-1	2	565.358	4.174	50	30		KIEALM
COC(=O)C[C@@H](c1ccc(O)c(Cl)c1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccc(O)c(Cl)c2)C(=O)C1=O	ZINC000217965381	571602822	/nfs/dbraw/zinc/60/28/22/571602822.db2.gz	OSKUNDKCYUYNLU-OKILXGFUSA-N	-1	2	565.358	4.174	50	30		KIEALM
COC(=O)C[C@H](c1ccc(O)c(Cl)c1)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2ccc(O)c(Cl)c2)C(=O)C1=O	ZINC000217965381	571602821	/nfs/dbraw/zinc/60/28/21/571602821.db2.gz	OSKUNDKCYUYNLU-OKILXGFUSA-N	-1	2	565.358	4.174	50	30		KIEALM
COC(=O)C[C@@H](c1ccc(O)c(Cl)c1)C1C(=O)C(=O)C([C@@H](CC(=O)OC)c2ccc(O)c(Cl)c2)=C([O-])C1=O	ZINC000217965477	571602755	/nfs/dbraw/zinc/60/27/55/571602755.db2.gz	OSKUNDKCYUYNLU-KBPBESRZSA-N	-1	2	565.358	4.174	50	30		KIEALM
COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2cc(F)c(F)c(F)c2)C(=O)C1=O	ZINC000218529379	571603727	/nfs/dbraw/zinc/60/37/27/571603727.db2.gz	YQZXFAYTXPJBGT-VXGBXAGGSA-N	-1	2	572.410	4.291	50	30		KIEALM
COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)C1C(=O)C(=O)C([C@@H](CC(=O)OC)c2cc(F)c(F)c(F)c2)=C([O-])C1=O	ZINC000218529543	571603758	/nfs/dbraw/zinc/60/37/58/571603758.db2.gz	YQZXFAYTXPJBGT-RYUDHWBXSA-N	-1	2	572.410	4.291	50	30		KIEALM
COC(=O)C[C@@H](c1ccc(F)c(F)c1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccc(F)c(F)c2)C(=O)C1=O	ZINC000218565493	571603749	/nfs/dbraw/zinc/60/37/49/571603749.db2.gz	ZKFJXZBHICOWIQ-OKILXGFUSA-N	-1	2	536.430	4.013	50	30		KIEALM
COC(=O)C[C@H](c1ccc(F)c(F)c1)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2ccc(F)c(F)c2)C(=O)C1=O	ZINC000218565493	571603748	/nfs/dbraw/zinc/60/37/48/571603748.db2.gz	ZKFJXZBHICOWIQ-OKILXGFUSA-N	-1	2	536.430	4.013	50	30		KIEALM