smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccnc(NC([O-])=NS(=O)(=O)c2cc(NC(=O)C(C)(C)C)ccc2Cl)n1	ZINC000073280322	563171842	/nfs/dbraw/zinc/17/18/42/563171842.db2.gz	NPDPWDRJHKOLMK-UHFFFAOYSA-N	-1	1	441.897	2.838	1	30		IFEFMM
COc1ccnc(NC(=O)[N-]S(=O)(=O)c2cc(NC(=O)C(C)(C)C)ccc2Cl)n1	ZINC000073280322	563171843	/nfs/dbraw/zinc/17/18/43/563171843.db2.gz	NPDPWDRJHKOLMK-UHFFFAOYSA-N	-1	1	441.897	2.838	1	30		IFEFMM
C[C@H]1CCC(=NNc2ccccc2I)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040639595	563105759	/nfs/dbraw/zinc/10/57/59/563105759.db2.gz	GNFFMBUBQAJYDR-PQHMUEMWSA-N	-1	1	438.225	2.717	1	30		IFEFMM
CCCNC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(-c3ccc(C)cc3)ccc2=O)cc1	ZINC000042965547	563116242	/nfs/dbraw/zinc/11/62/42/563116242.db2.gz	AWEFVRQHBLPBGS-UHFFFAOYSA-N	-1	1	426.498	2.810	1	30		IFEFMM
CCCNC([O-])=NS(=O)(=O)c1ccc(-n2nc(-c3ccc(C)cc3)ccc2=O)cc1	ZINC000042965547	563116243	/nfs/dbraw/zinc/11/62/43/563116243.db2.gz	AWEFVRQHBLPBGS-UHFFFAOYSA-N	-1	1	426.498	2.810	1	30		IFEFMM
CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccnn1C)CC(C)(C)CC2	ZINC000028565197	563057954	/nfs/dbraw/zinc/05/79/54/563057954.db2.gz	QCXRGTRTXDAYSS-UHFFFAOYSA-N	-1	1	440.547	2.888	1	30		IFEFMM
CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccnn1C)CC(C)(C)CC2	ZINC000028565197	563057955	/nfs/dbraw/zinc/05/79/55/563057955.db2.gz	QCXRGTRTXDAYSS-UHFFFAOYSA-N	-1	1	440.547	2.888	1	30		IFEFMM
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1C)C3	ZINC000085594174	291348131	/nfs/dbraw/zinc/34/81/31/291348131.db2.gz	BHMANUCCHDFTFH-GOYXPVIASA-N	-1	1	432.469	2.752	1	30	biogenic,in-vitro	IFEFMM
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCCO)O[C@@H]1C)C3	ZINC000085594174	291348134	/nfs/dbraw/zinc/34/81/34/291348134.db2.gz	BHMANUCCHDFTFH-GOYXPVIASA-N	-1	1	432.469	2.752	1	30	biogenic,in-vitro	IFEFMM
C[C@@H]1CCC(N=Nc2cccc(I)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040639232	563105789	/nfs/dbraw/zinc/10/57/89/563105789.db2.gz	FIRBMYIXBCANTN-FLNUOUKISA-N	-1	1	438.225	2.717	1	30		IFEFMM
COc1c(N2CC[C@@H](CNCCC#N)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000028703381	563061695	/nfs/dbraw/zinc/06/16/95/563061695.db2.gz	JHBJMMAMOTVAFV-ZDUSSCGKSA-N	-1	1	428.464	2.512	1	30		IFEFMM
C[C@H]1CCC(N=Nc2ccc(I)cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040466245	563103964	/nfs/dbraw/zinc/10/39/64/563103964.db2.gz	JLRAWQWRRQHNJU-PQHMUEMWSA-N	-1	1	438.225	2.717	1	30		IFEFMM
C=CCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1	ZINC000013746910	563004176	/nfs/dbraw/zinc/00/41/76/563004176.db2.gz	PCNDSKZUQDVAGU-OFAXGOBFSA-N	-1	1	438.480	2.567	1	30		IFEFMM
O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C(=O)OCc2ccccc2)CC1	ZINC000028129688	563051298	/nfs/dbraw/zinc/05/12/98/563051298.db2.gz	JPZMMVMCEJPMJJ-UHFFFAOYSA-N	-1	1	437.905	2.897	1	30		IFEFMM
O=C(OCc1ccccc1)N1CCN(C([O-])=NS(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000028129688	563051299	/nfs/dbraw/zinc/05/12/99/563051299.db2.gz	JPZMMVMCEJPMJJ-UHFFFAOYSA-N	-1	1	437.905	2.897	1	30		IFEFMM
O=C(NCCCCc1ccccc1)[C@H](CC#Cc1ccccc1F)NC[P@@](=O)([O-])O	ZINC000029311661	563077633	/nfs/dbraw/zinc/07/76/33/563077633.db2.gz	VQJVSASIRNTMAC-NRFANRHFSA-N	-1	1	432.432	2.800	1	30		IFEFMM
C[C@H]1CCC(N=Nc2cccc(I)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040639234	563105791	/nfs/dbraw/zinc/10/57/91/563105791.db2.gz	FIRBMYIXBCANTN-PQHMUEMWSA-N	-1	1	438.225	2.717	1	30		IFEFMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(OCc2no[n+]([O-])c2-c2ccccc2)cc1	ZINC000095554921	563181222	/nfs/dbraw/zinc/18/12/22/563181222.db2.gz	JGTJNKFXFAPBHE-UHFFFAOYSA-N	-1	1	446.485	2.546	1	30		IFEFMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(OCc2no[n+]([O-])c2-c2ccccc2)cc1	ZINC000095554921	563181224	/nfs/dbraw/zinc/18/12/24/563181224.db2.gz	JGTJNKFXFAPBHE-UHFFFAOYSA-N	-1	1	446.485	2.546	1	30		IFEFMM
CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ncccn1)CC(C)(C)CC2	ZINC000028565355	563057946	/nfs/dbraw/zinc/05/79/46/563057946.db2.gz	YSPKWCKRBQZHNB-UHFFFAOYSA-N	-1	1	438.531	2.945	1	30		IFEFMM
CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ncccn1)CC(C)(C)CC2	ZINC000028565355	563057947	/nfs/dbraw/zinc/05/79/47/563057947.db2.gz	YSPKWCKRBQZHNB-UHFFFAOYSA-N	-1	1	438.531	2.945	1	30		IFEFMM
CN[C@@H](CC#N)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C1	ZINC000009133379	562967729	/nfs/dbraw/zinc/96/77/29/562967729.db2.gz	DCRAPCRZDJGSOF-PXAZEXFGSA-N	-1	1	428.464	2.510	1	30		IFEFMM
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCCO)O[C@@H]1C)C3	ZINC000085594173	291348106	/nfs/dbraw/zinc/34/81/06/291348106.db2.gz	BHMANUCCHDFTFH-USRYEYIWSA-N	-1	1	432.469	2.752	1	30	biogenic,in-vitro	IFEFMM
Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCCO)O[C@@H]1C)C3	ZINC000085594173	291348109	/nfs/dbraw/zinc/34/81/09/291348109.db2.gz	BHMANUCCHDFTFH-USRYEYIWSA-N	-1	1	432.469	2.752	1	30	biogenic,in-vitro	IFEFMM
C[C@@H]1CCC(N=Nc2ccc(I)cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040466244	563103918	/nfs/dbraw/zinc/10/39/18/563103918.db2.gz	JLRAWQWRRQHNJU-FLNUOUKISA-N	-1	1	438.225	2.717	1	30		IFEFMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(-c3ccccc3)ccc2=O)cc1	ZINC000043010291	563116449	/nfs/dbraw/zinc/11/64/49/563116449.db2.gz	FADFJNBFFNOISE-UHFFFAOYSA-N	-1	1	426.498	2.892	1	30		IFEFMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)ccc2=O)cc1	ZINC000043010291	563116451	/nfs/dbraw/zinc/11/64/51/563116451.db2.gz	FADFJNBFFNOISE-UHFFFAOYSA-N	-1	1	426.498	2.892	1	30		IFEFMM
Cc1ccnc(NC([O-])=NS(=O)(=O)c2cc(NC(=O)C(F)(F)F)ccc2Cl)n1	ZINC000073292158	563171930	/nfs/dbraw/zinc/17/19/30/563171930.db2.gz	ZAUUKGLTCXKMJT-UHFFFAOYSA-N	-1	1	437.787	2.654	1	30		IFEFMM
Cc1ccnc(NC(=O)[N-]S(=O)(=O)c2cc(NC(=O)C(F)(F)F)ccc2Cl)n1	ZINC000073292158	563171931	/nfs/dbraw/zinc/17/19/31/563171931.db2.gz	ZAUUKGLTCXKMJT-UHFFFAOYSA-N	-1	1	437.787	2.654	1	30		IFEFMM
CC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CS)cc1-c1ccccc1)C(=O)[O-]	ZINC000013586734	562995425	/nfs/dbraw/zinc/99/54/25/562995425.db2.gz	LJIIYDFFWIOSCA-OALUTQOASA-N	-1	1	429.542	2.778	1	30		IFEFMM
CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1nccn1C)CC(C)(C)CC2	ZINC000028565521	563058053	/nfs/dbraw/zinc/05/80/53/563058053.db2.gz	LDGNWIULKYPMJL-UHFFFAOYSA-N	-1	1	440.547	2.888	1	30		IFEFMM
CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1nccn1C)CC(C)(C)CC2	ZINC000028565521	563058054	/nfs/dbraw/zinc/05/80/54/563058054.db2.gz	LDGNWIULKYPMJL-UHFFFAOYSA-N	-1	1	440.547	2.888	1	30		IFEFMM
C[C@@H]1CCC(=NNc2ccccc2I)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040639593	563105745	/nfs/dbraw/zinc/10/57/45/563105745.db2.gz	GNFFMBUBQAJYDR-FLNUOUKISA-N	-1	1	438.225	2.717	1	30		IFEFMM
O=C(NCCCc1ccccc1)[C@H](CC#Cc1ccc(F)cc1F)NC[P@@](=O)([O-])O	ZINC000013779387	563006138	/nfs/dbraw/zinc/00/61/38/563006138.db2.gz	CUXSRYOPSIUUQD-FQEVSTJZSA-N	-1	1	436.395	2.549	1	30		IFEFMM