smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N[C@@H](C(=O)[O-])c1ccc2ccccc2c1	ZINC000431856790	939163216	/nfs/dbraw/zinc/16/32/16/939163216.db2.gz	JSOHEZGZJVIZHL-YVEFUNNKSA-N	-2	3	431.470	2.054	20	0		IEADHL
CCS(=O)(=O)[N-]c1ccc(NC(=O)N[C@@H](C(=O)[O-])c2ccc3c(c2)CCO3)cc1OC	ZINC000575978281	939736040	/nfs/dbraw/zinc/73/60/40/939736040.db2.gz	ICFJBCJBGYLAKV-GOSISDBHSA-N	-2	3	449.485	2.339	20	0		IEADHL
COc1ccc([C@@H](NC(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)C(=O)[O-])cc1Br	ZINC000577571354	939747428	/nfs/dbraw/zinc/74/74/28/939747428.db2.gz	OFMFIOAPCDCWEJ-CQSZACIVSA-N	-2	3	448.229	2.289	20	0		IEADHL
CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@]3(C(=O)[O-])CCOC3)ccc2C)cc1	ZINC000540711241	939294821	/nfs/dbraw/zinc/29/48/21/939294821.db2.gz	DJFWHAXKBJMCGM-NRFANRHFSA-N	-2	3	448.497	2.168	20	0		IEADHL
C[C@@](NC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O)(C(=O)[O-])c1cccc(Br)c1	ZINC000788320978	939150355	/nfs/dbraw/zinc/15/03/55/939150355.db2.gz	PNMAKYGPVZJPRE-SFHVURJKSA-N	-2	3	432.230	2.454	20	0		IEADHL
CC[C@](NC(=O)[C@H](C)[N-]S(=O)(=O)c1c(C)noc1C)(C(=O)[O-])c1ccc(Cl)cc1	ZINC000507310684	939233998	/nfs/dbraw/zinc/23/39/98/939233998.db2.gz	JLACGOJMHUEMOF-BBATYDOGSA-N	-2	3	443.909	2.118	20	0		IEADHL
CCS(=O)(=O)[N-]c1ccc(NC(=O)N[C@H](C(=O)[O-])c2ccc3c(c2)CCO3)cc1OC	ZINC000575978282	939736072	/nfs/dbraw/zinc/73/60/72/939736072.db2.gz	ICFJBCJBGYLAKV-SFHVURJKSA-N	-2	3	449.485	2.339	20	0		IEADHL
Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N[C@H](C(=O)[O-])c1ccc2ccccc2c1	ZINC000431856781	939163033	/nfs/dbraw/zinc/16/30/33/939163033.db2.gz	JSOHEZGZJVIZHL-PXAZEXFGSA-N	-2	3	431.470	2.054	20	0		IEADHL
CCO[C@@H]1C[C@](NC(=O)Nc2ccc([N-]S(=O)(=O)CC)c(OC)c2)(C(=O)[O-])C1(C)C	ZINC000579549379	939763804	/nfs/dbraw/zinc/76/38/04/939763804.db2.gz	NSWGLIYGKVKLMY-BEFAXECRSA-N	-2	3	443.522	2.237	20	0		IEADHL
CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@]3(C(=O)[O-])CCOC3)ccc2C)cc1	ZINC000540711242	939294923	/nfs/dbraw/zinc/29/49/23/939294923.db2.gz	DJFWHAXKBJMCGM-OAQYLSRUSA-N	-2	3	448.497	2.168	20	0		IEADHL
CCOc1ccc([N-]S(=O)(=O)c2cccc(Cl)c2[O-])cc1S(=O)(=O)N(C)C	ZINC000550111571	450598343	/nfs/dbraw/zinc/59/83/43/450598343.db2.gz	WXEIGAUGRJMJHV-UHFFFAOYSA-N	-2	3	434.923	2.495	20	0		IEADHL
O=C([O-])[C@@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)[C@H]1CCCOC1	ZINC000432124241	939180950	/nfs/dbraw/zinc/18/09/50/939180950.db2.gz	YSMYDDHTTLHNTD-KSSFIOAISA-N	-2	3	436.461	2.236	20	0		IEADHL
CCO[C@H]1C[C@@](NC(=O)Nc2ccc([N-]S(=O)(=O)CC)c(OC)c2)(C(=O)[O-])C1(C)C	ZINC000579549383	939763746	/nfs/dbraw/zinc/76/37/46/939763746.db2.gz	NSWGLIYGKVKLMY-HNAYVOBHSA-N	-2	3	443.522	2.237	20	0		IEADHL
O=C([O-])C1(NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3F)c[nH]2)Cc2ccccc2C1	ZINC000531999279	939260772	/nfs/dbraw/zinc/26/07/72/939260772.db2.gz	WSCNENRMXBJZBX-UHFFFAOYSA-N	-2	3	443.456	2.307	20	0		IEADHL
CC[C@](NC(=O)[C@@H](C)[N-]S(=O)(=O)c1c(C)noc1C)(C(=O)[O-])c1ccc(Cl)cc1	ZINC000507310677	939233852	/nfs/dbraw/zinc/23/38/52/939233852.db2.gz	JLACGOJMHUEMOF-ADLMAVQZSA-N	-2	3	443.909	2.118	20	0		IEADHL
O=C([O-])C1(NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3F)c[nH]2)CCSCC1	ZINC000557995115	939309963	/nfs/dbraw/zinc/30/99/63/939309963.db2.gz	BMBWVCBDCWAUMJ-UHFFFAOYSA-N	-2	3	427.479	2.035	20	0		IEADHL
Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N[C@H](C(=O)[O-])c1ccc2ccccc2c1	ZINC000431856786	939162969	/nfs/dbraw/zinc/16/29/69/939162969.db2.gz	JSOHEZGZJVIZHL-SJCJKPOMSA-N	-2	3	431.470	2.054	20	0		IEADHL
CCO[C@@H]1C[C@@](NC(=O)Nc2ccc([N-]S(=O)(=O)CC)c(OC)c2)(C(=O)[O-])C1(C)C	ZINC000579549382	939763957	/nfs/dbraw/zinc/76/39/57/939763957.db2.gz	NSWGLIYGKVKLMY-DNVCBOLYSA-N	-2	3	443.522	2.237	20	0		IEADHL
C[C@](NC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O)(C(=O)[O-])c1cccc(Br)c1	ZINC000788320976	939150348	/nfs/dbraw/zinc/15/03/48/939150348.db2.gz	PNMAKYGPVZJPRE-GOSISDBHSA-N	-2	3	432.230	2.454	20	0		IEADHL
O=C([O-])[C@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)[C@H]1CCCOC1	ZINC000432134511	939183851	/nfs/dbraw/zinc/18/38/51/939183851.db2.gz	UPAQCXDSACVWQN-KBXCAEBGSA-N	-2	3	436.461	2.236	20	0		IEADHL
CCS(=O)(=O)[N-]c1ccc(NC(=O)N[C@H](C(=O)[O-])c2ccc(OC)cc2)cc1OC	ZINC000574234306	939724869	/nfs/dbraw/zinc/72/48/69/939724869.db2.gz	JVWQPOLCUPTCDN-KRWDZBQOSA-N	-2	3	437.474	2.413	20	0		IEADHL
O=C([O-])[C@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)[C@@H]1CCCOC1	ZINC000432124242	939180976	/nfs/dbraw/zinc/18/09/76/939180976.db2.gz	YSMYDDHTTLHNTD-RDTXWAMCSA-N	-2	3	436.461	2.236	20	0		IEADHL
O=C([O-])[C@@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)[C@@H]1CCCOC1	ZINC000432134512	939183550	/nfs/dbraw/zinc/18/35/50/939183550.db2.gz	UPAQCXDSACVWQN-KDOFPFPSSA-N	-2	3	436.461	2.236	20	0		IEADHL
O=C([O-])[C@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)[C@@H]1CCCOC1	ZINC000432134514	939183660	/nfs/dbraw/zinc/18/36/60/939183660.db2.gz	UPAQCXDSACVWQN-RDTXWAMCSA-N	-2	3	436.461	2.236	20	0		IEADHL
O=C([O-])[C@@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)[C@H]1CCCOC1	ZINC000432134513	939183869	/nfs/dbraw/zinc/18/38/69/939183869.db2.gz	UPAQCXDSACVWQN-KSSFIOAISA-N	-2	3	436.461	2.236	20	0		IEADHL
CCO[C@H]1C[C@](NC(=O)Nc2ccc([N-]S(=O)(=O)CC)c(OC)c2)(C(=O)[O-])C1(C)C	ZINC000579549384	939763692	/nfs/dbraw/zinc/76/36/92/939763692.db2.gz	NSWGLIYGKVKLMY-KXBFYZLASA-N	-2	3	443.522	2.237	20	0		IEADHL
CC[C@@](NC(=O)[C@H](C)[N-]S(=O)(=O)c1c(C)noc1C)(C(=O)[O-])c1ccc(Cl)cc1	ZINC000507310687	939234058	/nfs/dbraw/zinc/23/40/58/939234058.db2.gz	JLACGOJMHUEMOF-VOJFVSQTSA-N	-2	3	443.909	2.118	20	0		IEADHL
CCS(=O)(=O)[N-]c1ccc(NC(=O)NC2(C(=O)[O-])Cc3ccccc3C2)cc1OC	ZINC000554601533	939300622	/nfs/dbraw/zinc/30/06/22/939300622.db2.gz	IIEMJBUWIWULCV-UHFFFAOYSA-N	-2	3	433.486	2.201	20	0		IEADHL
Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N[C@@H](C(=O)[O-])c1ccc2ccccc2c1	ZINC000431856789	939163051	/nfs/dbraw/zinc/16/30/51/939163051.db2.gz	JSOHEZGZJVIZHL-SJKOYZFVSA-N	-2	3	431.470	2.054	20	0		IEADHL
O=C([O-])[C@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)[C@H]1CCCOC1	ZINC000432124239	939180842	/nfs/dbraw/zinc/18/08/42/939180842.db2.gz	YSMYDDHTTLHNTD-KBXCAEBGSA-N	-2	3	436.461	2.236	20	0		IEADHL
O=C([O-])[C@@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)[C@@H]1CCCOC1	ZINC000432124240	939180848	/nfs/dbraw/zinc/18/08/48/939180848.db2.gz	YSMYDDHTTLHNTD-KDOFPFPSSA-N	-2	3	436.461	2.236	20	0		IEADHL
CC[C@@](NC(=O)[C@@H](C)[N-]S(=O)(=O)c1c(C)noc1C)(C(=O)[O-])c1ccc(Cl)cc1	ZINC000507310691	939233866	/nfs/dbraw/zinc/23/38/66/939233866.db2.gz	JLACGOJMHUEMOF-ZMZPIMSZSA-N	-2	3	443.909	2.118	20	0		IEADHL
COC(=O)C1CCC(NC(=O)Nc2ccc(-c3cc(=O)[n-]c(C)n3)cc2)(C(=O)[O-])CC1	ZINC000569831724	939378301	/nfs/dbraw/zinc/37/83/01/939378301.db2.gz	VDYXLGMBWAWVKS-UHFFFAOYSA-N	-2	3	428.445	2.466	20	0		IEADHL
CCS(=O)(=O)[N-]c1ccc(NC(=O)N[C@@H](C(=O)[O-])c2ccc(OC)cc2)cc1OC	ZINC000574234309	939725138	/nfs/dbraw/zinc/72/51/38/939725138.db2.gz	JVWQPOLCUPTCDN-QGZVFWFLSA-N	-2	3	437.474	2.413	20	0		IEADHL
COc1ccc([C@H](NC(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)C(=O)[O-])cc1Br	ZINC000577571353	939747347	/nfs/dbraw/zinc/74/73/47/939747347.db2.gz	OFMFIOAPCDCWEJ-AWEZNQCLSA-N	-2	3	448.229	2.289	20	0		IEADHL