smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(/N=C2\S/C(=C\c3cccc(Cl)c3)C(=O)N2C)c([O-])c1	ZINC000016936117	211172991	/nfs/dbraw/zinc/17/29/91/211172991.db2.gz	AMESCNPSXQOWEC-XXUJCTABSA-N	-1	3	358.850	4.588	10	30		FJEEHM
[O-]/N=C/c1ccc(OCc2ccc(F)cc2Cl)c(Br)c1	ZINC000253570078	527589340	/nfs/dbraw/zinc/58/93/40/527589340.db2.gz	NDEBTWOIFNGYMH-CNHKJKLMSA-N	-1	3	358.594	4.629	10	30		FJEEHM
Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(C(C)C)cc3)S2)c([O-])c1	ZINC000016937214	204644712	/nfs/dbraw/zinc/64/47/12/204644712.db2.gz	ZNASATZUCLQKJK-WQRHYEAKSA-N	-1	3	352.459	4.716	10	30		FJEEHM
O=c1c(C=C([O-])c2ccc(F)cc2)nc2ccccc2n1-c1ccccc1	ZINC000100411731	132232806	/nfs/dbraw/zinc/23/28/06/132232806.db2.gz	IBLAUTHEPVWGOZ-RGEXLXHISA-N	-1	3	358.372	4.683	10	30		FJEEHM
COc1ccc(C([O-])=Cc2nc3ccccc3n(-c3ccccc3)c2=O)cc1	ZINC000100338353	536657564	/nfs/dbraw/zinc/65/75/64/536657564.db2.gz	ZRDJPLPBAYQHTA-HKWRFOASSA-N	-1	3	370.408	4.552	10	30		FJEEHM
C=CCN1C(=O)/C(=C/c2ccc(CC)cc2)S/C1=N\c1cccc([O-])c1	ZINC000016934638	211173600	/nfs/dbraw/zinc/17/36/00/211173600.db2.gz	ORBDQYXWBORXCM-DPBNUBQISA-N	-1	3	364.470	4.745	10	30		FJEEHM
CCC(=NNc1ccccc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1[O-]	ZINC000059895585	221128013	/nfs/dbraw/zinc/12/80/13/221128013.db2.gz	CTVNSXDIUPQGIG-PDGQHHTCSA-N	-1	3	354.193	4.833	10	30		FJEEHM
Cc1ccc(/N=C2\S/C(=C\c3ccccc3Cl)C(=O)N2C)c([O-])c1	ZINC000016936120	211172788	/nfs/dbraw/zinc/17/27/88/211172788.db2.gz	AETFQIXNAPURCC-XXUJCTABSA-N	-1	3	358.850	4.588	10	30		FJEEHM
[O-]c1cc(O)ccc1C(Cc1ccc2ccccc2n1)=NNc1ccccc1	ZINC000004869458	526339374	/nfs/dbraw/zinc/33/93/74/526339374.db2.gz	DXRYKMNCIXCBDS-ROMGYVFFSA-N	-1	3	369.424	4.705	10	30		FJEEHM
C=CCSc1nnc([N-]C(=O)c2nc(C)sc2-c2ccccc2)s1	ZINC000040326667	210045399	/nfs/dbraw/zinc/04/53/99/210045399.db2.gz	WMEMQSSVUQGWAW-UHFFFAOYSA-N	-1	3	374.516	4.500	10	30		FJEEHM
Cc1ccc(COc2c(Cl)cc(/C=N/[O-])cc2Br)cc1	ZINC000253570433	524626420	/nfs/dbraw/zinc/62/64/20/524626420.db2.gz	NOSZJQIAJSXLDZ-QGMBQPNBSA-N	-1	3	354.631	4.798	10	30		FJEEHM
CCN1C(=O)/C(=C/c2cccc(Cl)c2)S/C1=N\c1cccc([O-])c1	ZINC000016935804	220197019	/nfs/dbraw/zinc/19/70/19/220197019.db2.gz	MUDOANSXBGJPSI-XXUJCTABSA-N	-1	3	358.850	4.670	10	30		FJEEHM
CN1C(=O)/C(=C/c2cccc3ccccc23)S/C1=N\c1cccc([O-])c1	ZINC000016937147	220197490	/nfs/dbraw/zinc/19/74/90/220197490.db2.gz	DVPOXSGCYBSTHR-DRPNJFNCSA-N	-1	3	360.438	4.779	10	30		FJEEHM
CCOc1cc(/C=N/[O-])cc(Br)c1OCc1ccccc1C	ZINC000011862015	263368328	/nfs/dbraw/zinc/36/83/28/263368328.db2.gz	UCZHHFXJUXHYPS-VXLYETTFSA-N	-1	3	364.239	4.543	10	30		FJEEHM
COc1ccc(OC)c(-c2nc(/N=C/c3ccccc3[O-])sc2C)c1	ZINC000003672172	571121012	/nfs/dbraw/zinc/12/10/12/571121012.db2.gz	DTQWVUOEODUUSN-RGVLZGJSSA-N	-1	3	354.431	4.592	10	30		FJEEHM
Cc1ccc(/N=C2/NC(=O)/C(=C/C(Cl)=C/c3ccccc3)S2)c([O-])c1	ZINC000016937291	220196571	/nfs/dbraw/zinc/19/65/71/220196571.db2.gz	KKYIFYVQXYIIBN-HRBPJWPPSA-N	-1	3	370.861	4.715	10	30		FJEEHM
CCOc1cc(/C=N/[O-])cc(Cl)c1OCc1ccc(F)cc1Cl	ZINC000253569638	520644732	/nfs/dbraw/zinc/64/47/32/520644732.db2.gz	MOUAPCKSMDFALY-DNTJNYDQSA-N	-1	3	358.196	4.918	10	30		FJEEHM
Cc1ccccc1COc1c(Cl)cc(/C=N/[O-])cc1Br	ZINC000253568705	525172463	/nfs/dbraw/zinc/17/24/63/525172463.db2.gz	LOFBNTCUGOJZIR-QGMBQPNBSA-N	-1	3	354.631	4.798	10	30		FJEEHM
[O-]/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Br)c1	ZINC000253561956	527588692	/nfs/dbraw/zinc/58/86/92/527588692.db2.gz	CRVLIWNPIZPVEA-CNHKJKLMSA-N	-1	3	358.594	4.629	10	30		FJEEHM
CC(=C\c1ccccc1)/C=C1\S/C(=N\c2ccc(C)cc2[O-])NC1=O	ZINC000016904649	220196663	/nfs/dbraw/zinc/19/66/63/220196663.db2.gz	RQNDRZMJIVWVOL-VBVKZRNTSA-N	-1	3	350.443	4.539	10	30		FJEEHM
CC(=C\c1ccccc1)/C=C1\S/C(=N\c2ccc(C)cc2[O-])N(C)C1=O	ZINC000016936158	220197200	/nfs/dbraw/zinc/19/72/00/220197200.db2.gz	HNZATBLOIYEGJC-DQORLHATSA-N	-1	3	364.470	4.881	10	30		FJEEHM
CCc1ccc(/C=C2\S/C(=N\c3cccc([O-])c3)N(CC)C2=O)cc1	ZINC000016935749	220196958	/nfs/dbraw/zinc/19/69/58/220196958.db2.gz	IYMXSBZTWSCSGL-RTPYTOBHSA-N	-1	3	352.459	4.579	10	30		FJEEHM
CCN1C(=O)/C(=C/c2ccccc2Cl)S/C1=N\c1cccc([O-])c1	ZINC000016935806	220197286	/nfs/dbraw/zinc/19/72/86/220197286.db2.gz	FVOCXFJWELIRLH-XXUJCTABSA-N	-1	3	358.850	4.670	10	30		FJEEHM
O=C(/C=C\c1cc(Br)ccc1[O-])C12CC3CC(CC(C3)C1)C2	ZINC000033379224	208090119	/nfs/dbraw/zinc/09/01/19/208090119.db2.gz	PCLIEPCAZOHHRN-RJRFIUFISA-N	-1	3	361.279	4.953	10	30		FJEEHM
CCCCCCCCCc1ccc(C[NH2+]CCCP(=O)([O-])[O-])cc1	ZINC000036178275	208149402	/nfs/dbraw/zinc/14/94/02/208149402.db2.gz	IYOGKTIRIRHPOH-UHFFFAOYSA-N	-1	3	355.459	4.637	10	30	in-vivo	FJEEHM
CN1C(=O)/C(=C/C(Cl)=C/c2ccccc2)S/C1=N\c1cccc([O-])c1	ZINC000016937152	220196604	/nfs/dbraw/zinc/19/66/04/220196604.db2.gz	LXVZINXZCPTHDI-SGTICCCGSA-N	-1	3	370.861	4.749	10	30		FJEEHM