smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C=NNc2[n-]cnc3ncnc2-3)cc1	ZINC000001684923	553982382	/nfs/dbraw/zinc/98/23/82/553982382.db2.gz	VIOLWSFVSWPFLO-FOKLQQMPSA-N	-1	1	497.559	-0.020	40	30		JBEBMM
Cc1ccc2nc(NC(=O)/C(NNC(=S)NN)=C3/C(=O)[N-]C(=S)NC3=O)sc2c1	ZINC000016957891	556189182	/nfs/dbraw/zinc/18/91/82/556189182.db2.gz	XPUBDLBLKUBQRT-LSFURLLWSA-N	-1	1	450.531	-0.616	40	30		JBEBMM
Cc1ccc2nc(NC(=O)/C(NNC(=S)NN)=C3\C(=O)[N-]C(=S)NC3=O)sc2c1	ZINC000016957891	556189180	/nfs/dbraw/zinc/18/91/80/556189180.db2.gz	XPUBDLBLKUBQRT-LSFURLLWSA-N	-1	1	450.531	-0.616	40	30		JBEBMM
Cc1ccc2nc(NC(=O)C(NNC(=S)NN)=C3C(=O)[N-]C(=S)NC3=O)sc2c1	ZINC000016957891	556189179	/nfs/dbraw/zinc/18/91/79/556189179.db2.gz	XPUBDLBLKUBQRT-LSFURLLWSA-N	-1	1	450.531	-0.616	40	30		JBEBMM
NC(=S)NN/C(C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)=C1\C(=O)[N-]C(=S)NC1=O	ZINC000016958183	556189242	/nfs/dbraw/zinc/18/92/42/556189242.db2.gz	WDCKOPNOGRZXGI-ZBKNUEDVSA-N	-1	1	466.486	-0.521	40	30		JBEBMM
NC(=S)NN/C(C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)=C1/C(=O)[N-]C(=S)NC1=O	ZINC000016958183	556189239	/nfs/dbraw/zinc/18/92/39/556189239.db2.gz	WDCKOPNOGRZXGI-ZBKNUEDVSA-N	-1	1	466.486	-0.521	40	30		JBEBMM
NC(=S)NNC(C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)=C1C(=O)[N-]C(=S)NC1=O	ZINC000016958183	556189238	/nfs/dbraw/zinc/18/92/38/556189238.db2.gz	WDCKOPNOGRZXGI-ZBKNUEDVSA-N	-1	1	466.486	-0.521	40	30		JBEBMM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(ccc([N+](=O)[O-])c4O)C[C@H]3C[C@@H]12	ZINC000101158647	1069986586	/nfs/dbraw/zinc/98/65/86/1069986586.db2.gz	LANQUMMCIDXXEO-CROFIWJMSA-N	-1	1	459.411	-0.128	40	30		JBEBMM
NC(=S)NN/C(C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)=C1\C(=O)[N-]C(=S)NC1=O	ZINC000102935934	569829159	/nfs/dbraw/zinc/82/91/59/569829159.db2.gz	WDCKOPNOGRZXGI-DNTJNYDQSA-N	-1	1	466.486	-0.521	40	30		JBEBMM
NC(=S)NN/C(C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)=C1/C(=O)[N-]C(=S)NC1=O	ZINC000102935934	569829158	/nfs/dbraw/zinc/82/91/58/569829158.db2.gz	WDCKOPNOGRZXGI-DNTJNYDQSA-N	-1	1	466.486	-0.521	40	30		JBEBMM
NC(=S)NNC(C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)=C1C(=O)[N-]C(=S)NC1=O	ZINC000102935934	569829157	/nfs/dbraw/zinc/82/91/57/569829157.db2.gz	WDCKOPNOGRZXGI-DNTJNYDQSA-N	-1	1	466.486	-0.521	40	30		JBEBMM
Cc1ccc2nc(NC(=O)/C(NNC(=S)NN)=C3/C(=O)[N-]C(=S)NC3=O)sc2c1	ZINC000102970719	569830357	/nfs/dbraw/zinc/83/03/57/569830357.db2.gz	XPUBDLBLKUBQRT-AFPJDJCSSA-N	-1	1	450.531	-0.616	40	30		JBEBMM
Cc1ccc2nc(NC(=O)/C(NNC(=S)NN)=C3\C(=O)[N-]C(=S)NC3=O)sc2c1	ZINC000102970719	569830356	/nfs/dbraw/zinc/83/03/56/569830356.db2.gz	XPUBDLBLKUBQRT-AFPJDJCSSA-N	-1	1	450.531	-0.616	40	30		JBEBMM
Cc1ccc2nc(NC(=O)C(NNC(=S)NN)=C3C(=O)[N-]C(=S)NC3=O)sc2c1	ZINC000102970719	569830354	/nfs/dbraw/zinc/83/03/54/569830354.db2.gz	XPUBDLBLKUBQRT-AFPJDJCSSA-N	-1	1	450.531	-0.616	40	30		JBEBMM
C[N+](C)=C1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)ccc(Cl)c4C(O)[C@H]3C[C@@H]12	ZINC001560408787	1069278808	/nfs/dbraw/zinc/27/88/08/1069278808.db2.gz	UTABDBPZRXDCEL-JBBQLFNJSA-O	-1	1	463.850	-0.836	40	30		JBEBMM