smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CCN(c3nc(OCC(=O)[O-])cc(-c4cccc(C)c4)n3)CC2)cc1	ZINC000073710319	524437128	/nfs/dbraw/zinc/43/71/28/524437128.db2.gz	UBNAJPFWJNHDPF-UHFFFAOYSA-N	-1	0	434.496	3.251	10	10		IGCERM
O=C([O-])c1cc(O)ccc1NC(=O)CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S	ZINC000033589091	557414420	/nfs/dbraw/zinc/41/44/20/557414420.db2.gz	PLLYOXQTBMPRDI-CXUHLZMHSA-N	-1	0	446.481	3.460	10	10		IGCERM
CCS(=O)(=O)Nc1cc(Br)c([O-])c(Br)c1Br	ZINC000035686179	521683647	/nfs/dbraw/zinc/68/36/47/521683647.db2.gz	WICGOANWQUGIPH-UHFFFAOYSA-N	-1	0	437.935	3.441	10	10		IGCERM
COC(=O)C1=C(C)N2C(=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=N)S1	ZINC000041074368	569526349	/nfs/dbraw/zinc/52/63/49/569526349.db2.gz	UIEZPMAUAXHVQD-UJADIJFVSA-N	-1	0	437.433	3.355	10	10		IGCERM
CCc1ccccc1N1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2C)C(=O)[N-]C1=S	ZINC000006285866	132276910	/nfs/dbraw/zinc/27/69/10/132276910.db2.gz	QQPFWESRWZIKFI-HKWRFOASSA-N	-1	0	435.549	3.225	10	10		IGCERM
COc1cc([N+](=O)[O-])ccc1-n1cccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000041077940	522973870	/nfs/dbraw/zinc/97/38/70/522973870.db2.gz	JVEKMFMGFXRGAA-LDADJPATSA-N	-1	0	446.419	3.369	10	10		IGCERM
COc1ccc(-n2c(C)cc(C(=O)Cn3nc(C(=O)[O-])c4ccccc4c3=O)c2C)cc1	ZINC000008687765	562963057	/nfs/dbraw/zinc/96/30/57/562963057.db2.gz	ZSBHASDINQNMJF-UHFFFAOYSA-N	-1	0	431.448	3.394	10	10	aggregator	IGCERM
COc1cc(/C=C2\SC(=S)N(c3ccc(C(=O)[O-])c(O)c3)C2=O)cc(OC)c1O	ZINC000016929338	521975744	/nfs/dbraw/zinc/97/57/44/521975744.db2.gz	NOSRBECQHGNTTQ-CHHVJCJISA-N	-1	0	433.463	3.219	10	10		IGCERM
COc1cc(/C=C2\SC(=S)N(c3ccc(O)c(C(=O)[O-])c3)C2=O)cc(OC)c1O	ZINC000016929463	521976635	/nfs/dbraw/zinc/97/66/35/521976635.db2.gz	ODUOIZHRDUYPOE-CHHVJCJISA-N	-1	0	433.463	3.219	10	10		IGCERM
C[C@H](C(=O)Nc1ccc(O)c(C(=O)[O-])c1)N1C(=O)/C(=C\c2ccccc2F)SC1=S	ZINC000033545742	557410604	/nfs/dbraw/zinc/41/06/04/557410604.db2.gz	AJWXVVNQISUCNI-LYQMGENXSA-N	-1	0	446.481	3.458	10	10		IGCERM
O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3)SC2=S)cc1O	ZINC000033545824	557410581	/nfs/dbraw/zinc/41/05/81/557410581.db2.gz	QGPTUDRQPJPJPE-MHWRWJLKSA-N	-1	0	428.491	3.320	10	10		IGCERM
C[C@H](C(=O)Nc1ccc(O)c(C(=O)[O-])c1)N1C(=O)/C(=C\c2cccs2)SC1=S	ZINC000033542134	557409580	/nfs/dbraw/zinc/40/95/80/557409580.db2.gz	CGHQUUJPXUWEJW-MBBDXHFBSA-N	-1	0	434.520	3.380	10	10		IGCERM
C[C@@H](C(=O)Nc1ccc(O)c(C(=O)[O-])c1)N1C(=O)/C(=C\c2ccccc2F)SC1=S	ZINC000033545741	557410573	/nfs/dbraw/zinc/41/05/73/557410573.db2.gz	AJWXVVNQISUCNI-MDKXCRPYSA-N	-1	0	446.481	3.458	10	10		IGCERM
O=C([O-])c1ccc(NC(=O)CN2C(=O)/C(=C\c3ccccc3F)SC2=S)cc1O	ZINC000033589942	526375368	/nfs/dbraw/zinc/37/53/68/526375368.db2.gz	ZSEZUSJUTWPJMM-VIZOYTHASA-N	-1	0	432.454	3.069	10	10		IGCERM
C[C@@H](C(=O)Nc1ccc(O)c(C(=O)[O-])c1)N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S	ZINC000033589605	557415565	/nfs/dbraw/zinc/41/55/65/557415565.db2.gz	ULMVMMPYBXOFLN-MDKXCRPYSA-N	-1	0	446.481	3.458	10	10		IGCERM
COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c(OC)c1	ZINC000000852868	132231745	/nfs/dbraw/zinc/23/17/45/132231745.db2.gz	HDSXYQPPFWRCCK-NVNXTCNLSA-N	-1	0	431.242	3.133	10	10		IGCERM
O=C([O-])c1cc(O)ccc1NC(=O)CCN1C(=O)/C(=C\c2ccccc2F)SC1=S	ZINC000033585424	526353778	/nfs/dbraw/zinc/35/37/78/526353778.db2.gz	LQSNHDNGDSWSRF-CXUHLZMHSA-N	-1	0	446.481	3.460	10	10		IGCERM
CN(C)c1ccc(CNc2nc3c(c(OCC(=O)[O-])n2)CN(Cc2ccccc2)CC3)cc1	ZINC000073706302	522215624	/nfs/dbraw/zinc/21/56/24/522215624.db2.gz	RCUHGVBXFUZGHA-UHFFFAOYSA-N	-1	0	447.539	3.176	10	10		IGCERM
C[C@@H](C(=O)Nc1ccc(O)c(C(=O)[O-])c1)N1C(=O)/C(=C\c2cccs2)SC1=S	ZINC000033542133	557409617	/nfs/dbraw/zinc/40/96/17/557409617.db2.gz	CGHQUUJPXUWEJW-PFMRQGHBSA-N	-1	0	434.520	3.380	10	10		IGCERM
C[C@@H](C(=O)Nc1ccc(C(=O)[O-])c(O)c1)N1C(=O)/C(=C\c2ccccc2F)SC1=S	ZINC000033545061	557410173	/nfs/dbraw/zinc/41/01/73/557410173.db2.gz	RJCVPQHVBCEWDD-MDKXCRPYSA-N	-1	0	446.481	3.458	10	10		IGCERM
O=C([O-])c1cc(NC(=O)CN2C(=O)/C(=C\c3ccccc3F)SC2=S)ccc1O	ZINC000033536401	557408485	/nfs/dbraw/zinc/40/84/85/557408485.db2.gz	ZJDZYOHACZDVSR-VIZOYTHASA-N	-1	0	432.454	3.069	10	10		IGCERM
O=C([O-])c1ccc(NC(=O)CN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)cc1O	ZINC000033538838	557408849	/nfs/dbraw/zinc/40/88/49/557408849.db2.gz	CTDDCMQIYIVAJZ-VIZOYTHASA-N	-1	0	432.454	3.069	10	10		IGCERM
O=C([O-])c1cc(O)ccc1NC(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S	ZINC000033544202	557410162	/nfs/dbraw/zinc/41/01/62/557410162.db2.gz	RAZLOQKOKQZIDO-MHWRWJLKSA-N	-1	0	428.491	3.320	10	10		IGCERM
COc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2=O)c(OC)c1	ZINC000033557282	563084586	/nfs/dbraw/zinc/08/45/86/563084586.db2.gz	INEUCBSVYMTGDK-CXUHLZMHSA-N	-1	0	445.478	3.158	10	10		IGCERM
C[C@H](C(=O)Nc1ccc(C(=O)[O-])c(O)c1)N1C(=O)/C(=C\c2ccccc2F)SC1=S	ZINC000033545062	526132269	/nfs/dbraw/zinc/13/22/69/526132269.db2.gz	RJCVPQHVBCEWDD-LYQMGENXSA-N	-1	0	446.481	3.458	10	10		IGCERM
O=C([O-])c1cc(NC(=O)CN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)ccc1O	ZINC000033545883	557410594	/nfs/dbraw/zinc/41/05/94/557410594.db2.gz	LJPDNGLTOJRRMX-VIZOYTHASA-N	-1	0	432.454	3.069	10	10		IGCERM
COc1ccc(N2CCN(c3nc(OCC(=O)[O-])cc(-c4ccc(C)cc4)n3)CC2)cc1	ZINC000073710325	524437051	/nfs/dbraw/zinc/43/70/51/524437051.db2.gz	PSBRFXNCWOMVRJ-UHFFFAOYSA-N	-1	0	434.496	3.251	10	10		IGCERM
COc1cc([O-])c(-c2c(C)cc(O)c3c2C(=O)c2cccc(O)c2C3=O)c(O)c1C(C)=O	ZINC000004098683	291357556	/nfs/dbraw/zinc/35/75/56/291357556.db2.gz	DUENHQWYLVQDQK-UHFFFAOYSA-N	-1	0	434.400	3.471	10	10	biogenic,in-vitro	IGCERM
O=C([O-])c1cc(O)ccc1NC(=O)CCN1C(=O)/C(=C\C=C\c2ccco2)SC1=S	ZINC000033585430	557414994	/nfs/dbraw/zinc/41/49/94/557414994.db2.gz	GVUAKSRWQJRMBR-TZWKYVIBSA-N	-1	0	444.490	3.470	10	10		IGCERM
C[C@H](C(=O)Nc1ccc(O)c(C(=O)[O-])c1)N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S	ZINC000033589606	526143304	/nfs/dbraw/zinc/14/33/04/526143304.db2.gz	ULMVMMPYBXOFLN-LYQMGENXSA-N	-1	0	446.481	3.458	10	10		IGCERM
COc1cccc(N2C(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C(=O)[N-]C2=S)c1	ZINC000020274344	557004927	/nfs/dbraw/zinc/00/49/27/557004927.db2.gz	BDWUQGKIHDCJOA-NVNXTCNLSA-N	-1	0	428.466	3.393	10	10		IGCERM
Cc1nc2c(C(=O)NCc3ccc4c(c3)OCO4)c[n-]n2c(=O)c1Cc1ccccc1F	ZINC000008672563	562961062	/nfs/dbraw/zinc/96/10/62/562961062.db2.gz	XGQXTEIQMSXMJF-UHFFFAOYSA-N	-1	0	434.427	3.132	10	10		IGCERM