smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCOc1ccc(/C=C/C(=O)N[C@@H](C(=O)[O-])c2cc(F)ccc2F)cc1OC	ZINC000766959954	939080697	/nfs/dbraw/zinc/08/06/97/939080697.db2.gz	BKHPMIQQPKLJRI-MVHVFESUSA-N	-1	0	403.381	3.494	20	30		HGEDRM
C#CCOc1cccc(NC(=O)N[C@H](C(=O)[O-])c2ccc(Br)cc2)c1	ZINC000797743120	939205406	/nfs/dbraw/zinc/20/54/06/939205406.db2.gz	IYMRIOJTNLOVLT-INIZCTEOSA-N	-1	0	403.232	3.409	20	30		HGEDRM
Cc1nn(-c2ccc(F)cc2)c(C)c1[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)[O-]	ZINC000573758116	939720729	/nfs/dbraw/zinc/72/07/29/939720729.db2.gz	FLCPQRDWJVFMSR-IBGZPJMESA-N	-1	0	407.405	3.447	20	30		HGEDRM
C#CCOc1ccc(C(=O)N[C@](C)(C(=O)[O-])c2cccc(Br)c2)cc1	ZINC000776653107	939100732	/nfs/dbraw/zinc/10/07/32/939100732.db2.gz	YXDGVYOPXKJFLK-IBGZPJMESA-N	-1	0	402.244	3.191	20	30		HGEDRM
C=CCc1cc(CNC(=O)N[C@H](C(=O)[O-])c2cc(F)ccc2F)cc(OC)c1OC	ZINC000797716860	939178244	/nfs/dbraw/zinc/17/82/44/939178244.db2.gz	CQXLATMSIFEBPQ-SFHVURJKSA-N	-1	0	420.412	3.336	20	30		HGEDRM
C#Cc1cccc(NC(=O)N[C@@H](C(=O)[O-])c2ccc(OC)c(Br)c2)c1	ZINC000797736680	939199250	/nfs/dbraw/zinc/19/92/50/939199250.db2.gz	AFQZKFKSTHQVJK-MRXNPFEDSA-N	-1	0	403.232	3.386	20	30		HGEDRM
C#CCOc1cccc(NC(=O)N[C@@H](C(=O)[O-])c2ccc(Br)cc2)c1	ZINC000797743285	939205488	/nfs/dbraw/zinc/20/54/88/939205488.db2.gz	IYMRIOJTNLOVLT-MRXNPFEDSA-N	-1	0	403.232	3.409	20	30		HGEDRM
Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)[O-]	ZINC000573758117	939720843	/nfs/dbraw/zinc/72/08/43/939720843.db2.gz	FLCPQRDWJVFMSR-LJQANCHMSA-N	-1	0	407.405	3.447	20	30		HGEDRM
C#Cc1cccc(NC(=O)N[C@H](C(=O)[O-])c2ccc(OC)c(Br)c2)c1	ZINC000797736679	939199295	/nfs/dbraw/zinc/19/92/95/939199295.db2.gz	AFQZKFKSTHQVJK-INIZCTEOSA-N	-1	0	403.232	3.386	20	30		HGEDRM
Cc1nn(-c2ccc(F)cc2)c(C)c1[C@H](NC(=O)Nc1cccc(C#N)c1)C(=O)[O-]	ZINC000576333845	939738072	/nfs/dbraw/zinc/73/80/72/939738072.db2.gz	CUNYJENNVGCLKT-IBGZPJMESA-N	-1	0	407.405	3.447	20	30		HGEDRM
CC[C@@](NC(=O)COc1ccc(C#N)cc1OC)(C(=O)[O-])c1ccc(Cl)cc1	ZINC000507280427	939231518	/nfs/dbraw/zinc/23/15/18/939231518.db2.gz	DVALPLMGKZTCOS-FQEVSTJZSA-N	-1	0	402.834	3.105	20	30		HGEDRM
C=CCOc1ccc(C(=O)N[C@H](C(=O)[O-])c2ccc(OC(F)F)cc2)cc1OC	ZINC000540714655	939295830	/nfs/dbraw/zinc/29/58/30/939295830.db2.gz	QZSQQAHOCYYWGF-KRWDZBQOSA-N	-1	0	407.369	3.417	20	30		HGEDRM
C#CCOc1ccc(NC(=O)N[C@H](C(=O)[O-])c2ccc(Br)cc2)cc1	ZINC000797744661	939207112	/nfs/dbraw/zinc/20/71/12/939207112.db2.gz	VIWVUVPVWQWXAH-INIZCTEOSA-N	-1	0	403.232	3.409	20	30		HGEDRM
N#Cc1ccc(CSCC(=O)N[C@H](C(=O)[O-])c2ccc(OC(F)F)cc2)cc1	ZINC000538505295	939277381	/nfs/dbraw/zinc/27/73/81/939277381.db2.gz	OOAVMAHOOOVVSV-KRWDZBQOSA-N	-1	0	406.410	3.335	20	30		HGEDRM
Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H](NC(=O)Nc1cccc(C#N)c1)C(=O)[O-]	ZINC000576333855	939738252	/nfs/dbraw/zinc/73/82/52/939738252.db2.gz	CUNYJENNVGCLKT-LJQANCHMSA-N	-1	0	407.405	3.447	20	30		HGEDRM
C=CCOc1ccccc1CNC(=O)N[C@@H](C(=O)[O-])c1ccc(OC(F)F)cc1	ZINC000578302241	939753501	/nfs/dbraw/zinc/75/35/01/939753501.db2.gz	XSEIEHHXTFMYNG-QGZVFWFLSA-N	-1	0	406.385	3.478	20	30		HGEDRM
C=CCc1cc(CNC(=O)N[C@H](C(=O)[O-])c2ccc(OC)cc2)cc(OC)c1OC	ZINC000583849992	939793449	/nfs/dbraw/zinc/79/34/49/939793449.db2.gz	CGDKQPGNODOSTI-IBGZPJMESA-N	-1	0	414.458	3.066	20	30		HGEDRM
C=CCOc1ccc(/C=C\C(=O)N[C@]2(C(=O)[O-])C[C@H](OCC)C2(C)C)cc1OC	ZINC000799250760	939214638	/nfs/dbraw/zinc/21/46/38/939214638.db2.gz	RJHNDYGONWIVTE-YRFNASOVSA-N	-1	0	403.475	3.048	20	30		HGEDRM
C=CCOc1ccc(/C=C/C(=O)N[C@]2(C(=O)[O-])C[C@H](OCC)C2(C)C)cc1OC	ZINC000799250759	939214872	/nfs/dbraw/zinc/21/48/72/939214872.db2.gz	RJHNDYGONWIVTE-OBZMZAGLSA-N	-1	0	403.475	3.048	20	30		HGEDRM
CC[C@](NC(=O)COc1ccc(C#N)cc1OC)(C(=O)[O-])c1ccc(Cl)cc1	ZINC000507280428	939231644	/nfs/dbraw/zinc/23/16/44/939231644.db2.gz	DVALPLMGKZTCOS-HXUWFJFHSA-N	-1	0	402.834	3.105	20	30		HGEDRM
C=CCOc1ccc(/C=C/C(=O)N[C@H](C(=O)[O-])c2cc(F)ccc2F)cc1OC	ZINC000766959953	939080576	/nfs/dbraw/zinc/08/05/76/939080576.db2.gz	BKHPMIQQPKLJRI-MRSBXDGLSA-N	-1	0	403.381	3.494	20	30		HGEDRM
C=CCOc1ccc(/C=C\C(=O)N[C@]2(C(=O)[O-])C[C@@H](OCC)C2(C)C)cc1OC	ZINC000799250758	939214807	/nfs/dbraw/zinc/21/48/07/939214807.db2.gz	RJHNDYGONWIVTE-JNXPCENDSA-N	-1	0	403.475	3.048	20	30		HGEDRM
C=CCc1cc(CNC(=O)N[C@]2(C(=O)[O-])CCc3ccccc32)cc(OC)c1OC	ZINC000684729384	939873829	/nfs/dbraw/zinc/87/38/29/939873829.db2.gz	USLLBSYQRWONBC-HSZRJFAPSA-N	-1	0	410.470	3.158	20	30		HGEDRM
C=CCOc1ccc(C(=O)N[C@@H](C(=O)[O-])c2ccc(OC(F)F)cc2)cc1OC	ZINC000540714658	939295704	/nfs/dbraw/zinc/29/57/04/939295704.db2.gz	QZSQQAHOCYYWGF-QGZVFWFLSA-N	-1	0	407.369	3.417	20	30		HGEDRM
C=CCc1cc(CNC(=O)N[C@@H](C(=O)[O-])c2ccc(OC)cc2)cc(OC)c1OC	ZINC000583849993	939793622	/nfs/dbraw/zinc/79/36/22/939793622.db2.gz	CGDKQPGNODOSTI-LJQANCHMSA-N	-1	0	414.458	3.066	20	30		HGEDRM
C=CCc1cc(CNC(=O)N[C@@H](C(=O)[O-])c2ccccc2F)cc(OC)c1OC	ZINC000684729288	939873770	/nfs/dbraw/zinc/87/37/70/939873770.db2.gz	RWLUTFXAGWUFCV-GOSISDBHSA-N	-1	0	402.422	3.197	20	30		HGEDRM
C=CCOc1ccc(/C=C\C(=O)N[C@@H](C(=O)[O-])c2cc(F)ccc2F)cc1OC	ZINC000766959951	939080692	/nfs/dbraw/zinc/08/06/92/939080692.db2.gz	BKHPMIQQPKLJRI-FMSOUQGNSA-N	-1	0	403.381	3.494	20	30		HGEDRM
C#CCOc1ccc(C(=O)N[C@@](C)(C(=O)[O-])c2cccc(Br)c2)cc1	ZINC000776653110	939100686	/nfs/dbraw/zinc/10/06/86/939100686.db2.gz	YXDGVYOPXKJFLK-LJQANCHMSA-N	-1	0	402.244	3.191	20	30		HGEDRM
C#CCOc1ccc(NC(=O)N[C@@H](C(=O)[O-])c2ccc(Br)cc2)cc1	ZINC000797744663	939207080	/nfs/dbraw/zinc/20/70/80/939207080.db2.gz	VIWVUVPVWQWXAH-MRXNPFEDSA-N	-1	0	403.232	3.409	20	30		HGEDRM
C=C(C)CNC([S-])=C(C([O-])=C1[NH+]=C(C)C(C(=O)[O-])=C1C)[n+]1ccccc1CC	ZINC001588569525	983649402	/nfs/dbraw/zinc/64/94/02/983649402.db2.gz	DQRIOUPTWXOUOU-UHFFFAOYSA-O	-1	0	400.524	3.403	20	30		HGEDRM
C=CCOc1ccc(/C=C/C(=O)N[C@]2(C(=O)[O-])C[C@@H](OCC)C2(C)C)cc1OC	ZINC000799250757	939214758	/nfs/dbraw/zinc/21/47/58/939214758.db2.gz	RJHNDYGONWIVTE-CEJDFZSWSA-N	-1	0	403.475	3.048	20	30		HGEDRM
COc1ccc([C@@H](NC(=O)Nc2cccc(C#N)c2)C(=O)[O-])cc1Br	ZINC000567010436	939358898	/nfs/dbraw/zinc/35/88/98/939358898.db2.gz	FEEQEUUFZBNAGK-OAHLLOKOSA-N	-1	0	404.220	3.277	20	30		HGEDRM
C=CCOc1ccc(/C=C\C(=O)N[C@H](C(=O)[O-])c2cc(F)ccc2F)cc1OC	ZINC000766959952	939080783	/nfs/dbraw/zinc/08/07/83/939080783.db2.gz	BKHPMIQQPKLJRI-JUIXODQZSA-N	-1	0	403.381	3.494	20	30		HGEDRM
COc1ccc([C@@H](NC(=O)Nc2ccc(C#N)cc2)C(=O)[O-])cc1Br	ZINC000573062214	939404492	/nfs/dbraw/zinc/40/44/92/939404492.db2.gz	RGHTYJRUERQSFM-OAHLLOKOSA-N	-1	0	404.220	3.277	20	30		HGEDRM
C=CCOc1ccccc1CNC(=O)N[C@H](C(=O)[O-])c1ccc(OC(F)F)cc1	ZINC000578302240	939753662	/nfs/dbraw/zinc/75/36/62/939753662.db2.gz	XSEIEHHXTFMYNG-KRWDZBQOSA-N	-1	0	406.385	3.478	20	30		HGEDRM
C=CCc1cc(CNC(=O)N[C@@H](C(=O)[O-])c2cc(F)ccc2F)cc(OC)c1OC	ZINC000797716859	939178220	/nfs/dbraw/zinc/17/82/20/939178220.db2.gz	CQXLATMSIFEBPQ-GOSISDBHSA-N	-1	0	420.412	3.336	20	30		HGEDRM
COc1ccc([C@H](NC(=O)Nc2cccc(C#N)c2)C(=O)[O-])cc1Br	ZINC000567010434	939358983	/nfs/dbraw/zinc/35/89/83/939358983.db2.gz	FEEQEUUFZBNAGK-HNNXBMFYSA-N	-1	0	404.220	3.277	20	30		HGEDRM
COc1ccc([C@H](NC(=O)Nc2ccc(C#N)cc2)C(=O)[O-])cc1Br	ZINC000573062213	939404590	/nfs/dbraw/zinc/40/45/90/939404590.db2.gz	RGHTYJRUERQSFM-HNNXBMFYSA-N	-1	0	404.220	3.277	20	30		HGEDRM
C=CCc1cc(CNC(=O)N[C@@]2(C(=O)[O-])CCc3ccccc32)cc(OC)c1OC	ZINC000684729385	939873816	/nfs/dbraw/zinc/87/38/16/939873816.db2.gz	USLLBSYQRWONBC-QHCPKHFHSA-N	-1	0	410.470	3.158	20	30		HGEDRM
C=CCN1CCN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(C)cc2)CC1	ZINC001165031558	721865374	/nfs/dbraw/zinc/86/53/74/721865374.db2.gz	NSBLYETXUFXRKG-UHFFFAOYSA-N	-1	0	423.542	3.047	20	30		HGEDRM
C=CCc1cc(CNC(=O)N[C@H](C(=O)[O-])c2ccccc2F)cc(OC)c1OC	ZINC000684729289	939873726	/nfs/dbraw/zinc/87/37/26/939873726.db2.gz	RWLUTFXAGWUFCV-SFHVURJKSA-N	-1	0	402.422	3.197	20	30		HGEDRM
N#Cc1ccc(CSCC(=O)N[C@@H](C(=O)[O-])c2ccc(OC(F)F)cc2)cc1	ZINC000538505296	939277375	/nfs/dbraw/zinc/27/73/75/939277375.db2.gz	OOAVMAHOOOVVSV-QGZVFWFLSA-N	-1	0	406.410	3.335	20	30		HGEDRM