smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1[nH]c(C)c(C(=O)C(C(=S)Nc2ccccc2Cl)[n+]2ccc(N(C)C)cc2)c1C ZINC000010827845 1066913264 /nfs/dbraw/zinc/91/32/64/1066913264.db2.gz MQQMYAPSMQRXMF-UHFFFAOYSA-O 1 0 500.044 4.866 20 30 KJEDRO CCOC(=O)c1[nH]c(C)c(C(=O)C(C(=S)Nc2cccc(Cl)c2)[n+]2ccc(N(C)C)cc2)c1C ZINC000010831615 1066921205 /nfs/dbraw/zinc/92/12/05/1066921205.db2.gz JGHPXZBMGPETAN-UHFFFAOYSA-O 1 0 500.044 4.866 20 30 KJEDRO CCOC(=O)c1[nH]c(C)c(C(=O)C(C(=S)Nc2ccc(Cl)cc2)[n+]2ccc(N(C)C)cc2)c1C ZINC000010833067 1066921255 /nfs/dbraw/zinc/92/12/55/1066921255.db2.gz YZWZIAMYYKXWTR-UHFFFAOYSA-O 1 0 500.044 4.866 20 30 KJEDRO COC(=O)c1c(C)[nH]c(C(=O)C(C(=S)Nc2cccc(Cl)c2C)[n+]2ccc(N(C)C)cc2)c1C ZINC000011258447 1067137860 /nfs/dbraw/zinc/13/78/60/1067137860.db2.gz RKNKLHGVCLKSRR-UHFFFAOYSA-O 1 0 500.044 4.784 20 30 KJEDRO CN(C)c1cc[n+](C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=S)Nc2cccc(Br)c2)cc1 ZINC000015247591 1066406805 /nfs/dbraw/zinc/40/68/05/1066406805.db2.gz KCNCFKQMHUZQRE-UHFFFAOYSA-O 1 0 500.398 4.762 20 30 KJEDRO CN(C)c1cc[n+](C(C(=O)c2cccc([N+](=O)[O-])c2)C(=S)Nc2cccc(Br)c2)cc1 ZINC000015247633 1066406836 /nfs/dbraw/zinc/40/68/36/1066406836.db2.gz BFZFXFNSHHYABY-UHFFFAOYSA-O 1 0 500.398 4.762 20 30 KJEDRO CCOC(=O)c1c(C)[nH]c(C(=O)C(C(=S)Nc2ccccc2Cl)[n+]2ccc(N(C)C)cc2)c1C ZINC000028793596 1066474954 /nfs/dbraw/zinc/47/49/54/1066474954.db2.gz HKYVWJMPGKDNJC-UHFFFAOYSA-O 1 0 500.044 4.866 20 30 KJEDRO CCOC(=O)c1c(C)[nH]c(C(=O)C(C(=S)Nc2cccc(Cl)c2)[n+]2ccc(N(C)C)cc2)c1C ZINC000028793647 1066475825 /nfs/dbraw/zinc/47/58/25/1066475825.db2.gz HSBVUGXUBVESCE-UHFFFAOYSA-O 1 0 500.044 4.866 20 30 KJEDRO C[NH+](C)CCCn1c(SCC(=O)Nc2ccccc2SCC#N)nc2sc3c(c2c1=O)CCCC3 ZINC000514374661 1066428122 /nfs/dbraw/zinc/42/81/22/1066428122.db2.gz FOTRLLDAXOKASY-UHFFFAOYSA-N 1 0 527.741 4.635 20 30 KJEDRO C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CC(C)(C)[NH2+]C3(C)C)nnc1-c1cccnc1 ZINC000514385248 1066439875 /nfs/dbraw/zinc/43/98/75/1066439875.db2.gz FDDCZHJPDGNIFE-UHFFFAOYSA-N 1 0 540.715 4.655 20 30 KJEDRO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 ZINC000514392268 1066448952 /nfs/dbraw/zinc/44/89/52/1066448952.db2.gz WGPAHGZMUOBUGM-FQEVSTJZSA-N 1 0 510.689 4.617 20 30 KJEDRO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 ZINC000514392272 1066448963 /nfs/dbraw/zinc/44/89/63/1066448963.db2.gz WGPAHGZMUOBUGM-HXUWFJFHSA-N 1 0 510.689 4.617 20 30 KJEDRO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccc(F)cc1 ZINC000514403068 1066451030 /nfs/dbraw/zinc/45/10/30/1066451030.db2.gz QOLRMGLYLVFNBV-UHFFFAOYSA-N 1 0 535.693 4.701 20 30 KJEDRO C=CCn1c(CC[NH+]2CCCCC2)nnc1S[C@@H](C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000514405282 1066453669 /nfs/dbraw/zinc/45/36/69/1066453669.db2.gz VNARCDAWYHIYDT-KRWDZBQOSA-N 1 0 527.676 4.644 20 30 KJEDRO C=CCn1c(CC[NH+]2CCCCC2)nnc1S[C@H](C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000514405283 1066453790 /nfs/dbraw/zinc/45/37/90/1066453790.db2.gz VNARCDAWYHIYDT-QGZVFWFLSA-N 1 0 527.676 4.644 20 30 KJEDRO Cc1ccc(C(=O)C(C(=S)NCc2ccc(S(N)(=O)=O)cc2)[n+]2ccc3c(c2)CCCC3)s1 ZINC000726572480 1067163893 /nfs/dbraw/zinc/16/38/93/1067163893.db2.gz WOYHOMKLOMTBFR-UHFFFAOYSA-O 1 0 500.691 4.830 20 30 KJEDRO O=C(c1cccc2c1CC(=O)N2)N1c2ccccc2NC(=NCc2cccc(Cl)c2)C12CC[NH2+]CC2 ZINC001153328916 1067165201 /nfs/dbraw/zinc/16/52/01/1067165201.db2.gz JRGAJHVCYAHWKE-UHFFFAOYSA-N 1 0 500.002 4.628 20 30 KJEDRO Nc1n[nH]c2cc(C(=O)N3c4ccccc4NC(=NCc4cccc(Cl)c4)C34CC[NH2+]CC4)ccc12 ZINC001154174056 1067165549 /nfs/dbraw/zinc/16/55/49/1067165549.db2.gz TZQGJTOHMIOWFF-UHFFFAOYSA-N 1 0 500.006 4.592 20 30 KJEDRO Nc1n[nH]c2cccc(C(=O)N3c4ccccc4NC(=NCc4cccc(Cl)c4)C34CC[NH2+]CC4)c12 ZINC001156740569 1067165054 /nfs/dbraw/zinc/16/50/54/1067165054.db2.gz JBHNOPWCWZCPNQ-UHFFFAOYSA-N 1 0 500.006 4.592 20 30 KJEDRO Nc1nc2cc(C(=O)N3c4ccccc4NC(=NCc4cccc(Cl)c4)C34CC[NH2+]CC4)ccc2[nH]1 ZINC001156969312 1067165335 /nfs/dbraw/zinc/16/53/35/1067165335.db2.gz CWJFKHRSEHXVEL-UHFFFAOYSA-N 1 0 500.006 4.592 20 30 KJEDRO