smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(CCN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N[O-]	ZINC000020665008	526475752	/nfs/dbraw/zinc/47/57/52/526475752.db2.gz	IWWOFORCFAXBKC-UHFFFAOYSA-N	-1	3	437.732	3.733	10	30		IHEEHM
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(N=Cc2c([O-])ccc3ccccc32)C1=O	ZINC000002630354	562928818	/nfs/dbraw/zinc/92/88/18/562928818.db2.gz	SQJLJCPOOCTJPX-XZVVGHKBSA-N	-1	3	425.391	3.948	10	30		IHEEHM
CCCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(/C)c3cccs3)S2)cc1	ZINC000013362183	520397135	/nfs/dbraw/zinc/39/71/35/520397135.db2.gz	PCVLTUGZATZTLU-WQGFDPGOSA-N	-1	3	430.555	3.877	10	30		IHEEHM
O=C(CSc1nnc([N-][NH+]=Cc2ccc(O)cc2)[n-]1)Nc1ccccc1C(F)(F)F	ZINC000020494843	527048802	/nfs/dbraw/zinc/04/88/02/527048802.db2.gz	OGBDYGQRUNVKPT-LSFURLLWSA-N	-1	3	436.419	3.706	10	30		IHEEHM
O=C(CSc1nnc(NN=Cc2ccc(O)cc2)[n-]1)Nc1ccccc1C(F)(F)F	ZINC000020494843	527048807	/nfs/dbraw/zinc/04/88/07/527048807.db2.gz	OGBDYGQRUNVKPT-LSFURLLWSA-N	-1	3	436.419	3.706	10	30		IHEEHM
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(N=Cc2c([O-])ccc3ccccc32)C1=O	ZINC000002630356	525892175	/nfs/dbraw/zinc/89/21/75/525892175.db2.gz	SQJLJCPOOCTJPX-RVRSLOCESA-N	-1	3	425.391	3.948	10	30		IHEEHM
CCCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(/C)c3cccs3)S2)cc1	ZINC000013362185	520399530	/nfs/dbraw/zinc/39/95/30/520399530.db2.gz	PCVLTUGZATZTLU-YXUUZYBBSA-N	-1	3	430.555	3.877	10	30		IHEEHM
COc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc([O-])cc3)C(=O)c3ccccc32)cc1	ZINC000096129899	524995665	/nfs/dbraw/zinc/99/56/65/524995665.db2.gz	BQUUTNOUIXDXTN-NJNXFGOHSA-N	-1	3	434.473	3.771	10	30		IHEEHM
COc1ccc(CNC(=O)CSc2nnc(N=NC(C)=CCc3ccccc3)[n-]2)cc1	ZINC000020157445	556993375	/nfs/dbraw/zinc/99/33/75/556993375.db2.gz	DMBLLVNEKRTUIU-CAOMVYFCSA-N	-1	3	436.541	3.723	10	30		IHEEHM
COc1ccc(CNC(=O)CSc2nc(N=NC(C)=CCc3ccccc3)n[n-]2)cc1	ZINC000020157445	556993377	/nfs/dbraw/zinc/99/33/77/556993377.db2.gz	DMBLLVNEKRTUIU-CAOMVYFCSA-N	-1	3	436.541	3.723	10	30		IHEEHM
COc1ccc(/C(=N/OC(C)=O)C2CCN(C(=O)OCc3ccccc3)CC2)c([O-])c1	ZINC000065743262	523358381	/nfs/dbraw/zinc/35/83/81/523358381.db2.gz	PMFQQZXEPFQLSD-ZNTNEXAZSA-N	-1	3	426.469	3.717	10	30	in-vitro	IHEEHM
CCN(Cc1ccccc1)c1ccc(/C=N/[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000008687884	562963105	/nfs/dbraw/zinc/96/31/05/562963105.db2.gz	MTDUNNNMQVLSSY-XQNSMLJCSA-N	-1	3	438.509	3.934	10	30		IHEEHM
COc1cc(/C=N\N2CCN(Cc3ccc(C)cc3C)CC2)cc(Br)c1[O-]	ZINC000015745834	556547891	/nfs/dbraw/zinc/54/78/91/556547891.db2.gz	HFAPFPNJQWWPFE-QRVIBDJDSA-N	-1	3	432.362	3.932	10	30		IHEEHM
Cc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1/N=C/c1ccc([O-])cc1	ZINC000027525661	526381718	/nfs/dbraw/zinc/38/17/18/526381718.db2.gz	ZEVUILNUJAFKMX-KEBDBYFISA-N	-1	3	446.330	3.668	10	30		IHEEHM
O=C(CSc1nc(N=NC2CCCCC2)n[n-]1)NCc1ccc(C(F)(F)F)cc1	ZINC000020457874	527049398	/nfs/dbraw/zinc/04/93/98/527049398.db2.gz	CCFLRTBLCMGCNW-UHFFFAOYSA-N	-1	3	426.468	3.964	10	30		IHEEHM
O=C(CSc1nnc(N=NC2CCCCC2)[n-]1)NCc1ccc(C(F)(F)F)cc1	ZINC000020457874	527049402	/nfs/dbraw/zinc/04/94/02/527049402.db2.gz	CCFLRTBLCMGCNW-UHFFFAOYSA-N	-1	3	426.468	3.964	10	30		IHEEHM