smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(C)c3C)C2=O)cc1	ZINC000033323841	523413122	/nfs/dbraw/zinc/41/31/22/523413122.db2.gz	UTKNOSRPYKTUEW-CPNJWEJPSA-N	0	0	426.563	4.542	10	10		IJCERN
CC(C)(C)c1cc([C@@H](c2cc3c(cc2O)OCO3)N2CCOCC2)cc(C(C)(C)C)c1O	ZINC000031771971	556526215	/nfs/dbraw/zinc/52/62/15/556526215.db2.gz	XNARHFDDQALZPZ-QHCPKHFHSA-N	0	0	441.568	4.843	10	10		IJCERN
CCOP(=O)(OCC)C(CC(=O)C(=O)c1ccccc1)P(=O)(OCC)OCC	ZINC000027519624	563042663	/nfs/dbraw/zinc/04/26/63/563042663.db2.gz	ICDHGZBROSACTF-UHFFFAOYSA-N	0	0	434.362	4.687	10	10		IJCERN
COc1ccc(C=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)c(OC)c1	ZINC000059369338	563146518	/nfs/dbraw/zinc/14/65/18/563146518.db2.gz	UOTOYJPCXUMTBA-UHFFFAOYSA-N	0	0	440.540	4.543	10	10		IJCERN
COc1cccc(CN2CCCn3cccc3[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)c1O	ZINC000036348457	569081885	/nfs/dbraw/zinc/08/18/85/569081885.db2.gz	DIKRVUYRNGFQCA-NRFANRHFSA-N	0	0	427.888	4.759	10	10		IJCERN
O=C1NC(=S)S/C1=C/c1ccc(Sc2ccc(C(F)(F)F)cn2)c([N+](=O)[O-])c1	ZINC000012370128	527057366	/nfs/dbraw/zinc/05/73/66/527057366.db2.gz	PTEBZDPUWVVWQU-SDQBBNPISA-N	0	0	443.453	4.649	10	10		IJCERN
O=C1/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)SC(=S)N1C1CCCCC1	ZINC000002933474	555864407	/nfs/dbraw/zinc/86/44/07/555864407.db2.gz	DPKSPQQUYUXLGF-NTEUORMPSA-N	0	0	427.345	4.891	10	10		IJCERN
O=C(Nc1cc2nc3ccccc3[n+]([O-])c2cc1NC(=O)c1ccccc1)c1ccccc1	ZINC000048524507	569257983	/nfs/dbraw/zinc/25/79/83/569257983.db2.gz	AWVKISSUZJIFSB-UHFFFAOYSA-N	0	0	434.455	4.526	10	10		IJCERN
O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1cccc(C(F)(F)F)c1	ZINC000035640497	526476016	/nfs/dbraw/zinc/47/60/16/526476016.db2.gz	NEFOTPNLNALMMC-UVTDQMKNSA-N	0	0	426.441	4.528	10	10		IJCERN
O=C1C(=CNCc2ccc(Cl)cc2)C(C(F)(F)F)=NN1c1nc2ccccc2s1	ZINC000100408656	557260150	/nfs/dbraw/zinc/26/01/50/557260150.db2.gz	DRMHIJDNTKJWCU-RAXLEYEMSA-N	0	0	436.846	4.888	10	10		IJCERN
CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C	ZINC000045371266	563133347	/nfs/dbraw/zinc/13/33/47/563133347.db2.gz	ZPDHNNMTUGUGSV-UHFFFAOYSA-N	0	0	425.550	4.742	10	10		IJCERN
COCOc1ccc(N2CCN(c3ccc(NC(=O)Oc4ccccc4)cc3)CC2)cc1	ZINC000065743254	569296882	/nfs/dbraw/zinc/29/68/82/569296882.db2.gz	UFJQKFGDGIVFLZ-UHFFFAOYSA-N	0	0	433.508	4.607	10	10	in-vitro	IJCERN
COc1ccc(/C=C\C(=O)N2CCN(c3ccc(OCc4ccccc4)cc3)CC2)cc1	ZINC000033716364	523429663	/nfs/dbraw/zinc/42/96/63/523429663.db2.gz	IJMYKKUHENZLAV-SXGWCWSVSA-N	0	0	428.532	4.636	10	10		IJCERN
CCOc1ccc(-n2c(C)c(C(=O)N3CCC4(CC3)OCCO4)cc2-c2ccccc2)cc1	ZINC000035829039	520830828	/nfs/dbraw/zinc/83/08/28/520830828.db2.gz	JTXAVSPTXAFCMN-UHFFFAOYSA-N	0	0	446.547	4.831	10	10		IJCERN
Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1	ZINC000045336879	563131615	/nfs/dbraw/zinc/13/16/15/563131615.db2.gz	YBFSRNJNJQVVGK-UHFFFAOYSA-N	0	0	447.503	4.629	10	10		IJCERN
COc1cccc(CN2CCCn3cccc3[C@H]2c2cc([N+](=O)[O-])ccc2Cl)c1O	ZINC000036348458	569081894	/nfs/dbraw/zinc/08/18/94/569081894.db2.gz	DIKRVUYRNGFQCA-OAQYLSRUSA-N	0	0	427.888	4.759	10	10		IJCERN
O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccccc1C(F)(F)F	ZINC000035640495	526475558	/nfs/dbraw/zinc/47/55/58/526475558.db2.gz	SNEMLAXOCZHJQA-UVTDQMKNSA-N	0	0	426.441	4.528	10	10		IJCERN
CC(C)(C)c1cc([C@H](c2cc3c(cc2O)OCO3)N2CCOCC2)cc(C(C)(C)C)c1O	ZINC000031771970	556526163	/nfs/dbraw/zinc/52/61/63/556526163.db2.gz	XNARHFDDQALZPZ-HSZRJFAPSA-N	0	0	441.568	4.843	10	10		IJCERN
O=C(Oc1cccc2c1C(=O)c1cccc(OC(=O)c3ccccc3)c1C2=O)c1ccccc1	ZINC000013558880	562993640	/nfs/dbraw/zinc/99/36/40/562993640.db2.gz	AKIWQLUBVUXEEO-UHFFFAOYSA-N	0	0	448.430	4.900	10	10		IJCERN
COC(=O)c1ccc(/C=C2\SC(=S)N(CNc3cc(Cl)ccc3C)C2=O)cc1	ZINC000003657294	555944464	/nfs/dbraw/zinc/94/44/64/555944464.db2.gz	FPUGGPAFTSNIBY-MFOYZWKCSA-N	0	0	432.954	4.706	10	10		IJCERN