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([O-])C1=CC=NC(=NNc2ccc(Br)cc2)C1=O ZINC000004844042 181161982 /nfs/dbraw/zinc/16/19/82/181161982.db2.gz YVQIOPAXZAZBGY-FOCLMDBBSA-N -1 0 322.118 3.663 50 10 DHCARM CCOc1ccc(-n2c(C)cc(C(=O)[O-])c2C)cc1OCC ZINC000020284807 182203555 /nfs/dbraw/zinc/20/35/55/182203555.db2.gz VHBVWASPJZDXQZ-UHFFFAOYSA-N -1 0 303.358 3.590 50 10 DHCARM Cc1cc(O)c(C(C)C)cc1[N-]S(=O)(=O)c1cccs1 ZINC000002788821 563940705 /nfs/dbraw/zinc/94/07/05/563940705.db2.gz OCMGDNWATXYVQX-UHFFFAOYSA-N -1 0 311.428 3.686 50 10 DHCARM O=C([O-])CCc1ccc(-c2cccs2)n1-c1cccc(O)c1 ZINC000000031870 180671702 /nfs/dbraw/zinc/67/17/02/180671702.db2.gz BQJJIEPJCRRHGU-UHFFFAOYSA-N -1 0 313.378 3.929 50 10 DHCARM CCCN(CCC)c1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000003183131 563323254 /nfs/dbraw/zinc/32/32/54/563323254.db2.gz HAKGVBBLRMOQNX-KAMYIIQDSA-N -1 0 320.483 3.802 50 10 DHCARM CN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2[O-])SC1=S ZINC000004119374 181076042 /nfs/dbraw/zinc/07/60/42/181076042.db2.gz KPGJMYTVWMEGCB-BAQGIRSFSA-N -1 0 320.222 3.530 50 10 DHCARM O=C([O-])[C@@H]1Nc2c(C(F)(F)F)ccc(Cl)c2[C@@H]2C=CC[C@@H]21 ZINC000102708506 193917869 /nfs/dbraw/zinc/91/78/69/193917869.db2.gz ANQJNJFYWVQYNR-PTZCXBDSSA-N -1 0 317.694 3.897 50 10 DHCARM [O-]c1c2oc3c(nc4n[nH]cc4c3-c3ccco3)c2ccc1O ZINC000218238819 563716270 /nfs/dbraw/zinc/71/62/70/563716270.db2.gz KSQMTOGCTJFTKT-UHFFFAOYSA-N -1 0 307.265 3.529 50 10 DHCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CC=Cc3ccco3)C2=O)c1 ZINC000009318492 563955026 /nfs/dbraw/zinc/95/50/26/563955026.db2.gz CPAPPXTVTMIKNM-ZFBSGXTPSA-N -1 0 322.320 3.651 50 10 DHCARM O=C([O-])CCc1ccc(-c2ccccc2)n1-c1cccc(O)c1 ZINC000000467766 180800080 /nfs/dbraw/zinc/80/00/80/180800080.db2.gz CFGLLETUOLDSRV-UHFFFAOYSA-N -1 0 307.349 3.867 50 10 DHCARM Cc1[n-]n(C)c(=O)c1N=Nc1ccc(OC(F)(F)F)cc1 ZINC000004389862 181106587 /nfs/dbraw/zinc/10/65/87/181106587.db2.gz XBQHAMIWDRCRSL-WUKNDPDISA-N -1 0 300.240 3.748 50 10 DHCARM Cc1ccc(/N=N/c2ccc(NC(=O)/C=C/C(=O)[O-])cc2)cc1 ZINC000009096108 181601008 /nfs/dbraw/zinc/60/10/08/181601008.db2.gz IEXQLEGURXRJPQ-DBGWUYGASA-N -1 0 309.325 3.990 50 10 DHCARM O=C([O-])[C@@H]1Nc2c(Cl)ccc(C(F)(F)F)c2[C@H]2C=CC[C@H]21 ZINC000022204552 182313491 /nfs/dbraw/zinc/31/34/91/182313491.db2.gz UNJQLAQMGOQLCR-MVKOHCKWSA-N -1 0 317.694 3.897 50 10 DHCARM CCC[C@@H]1Nc2c(C(=O)[O-])ccc([N+](=O)[O-])c2[C@H]2C=CC[C@H]21 ZINC000002497688 563304265 /nfs/dbraw/zinc/30/42/65/563304265.db2.gz JXPZHPSWQBGGPV-SCVCMEIPSA-N -1 0 302.330 3.547 50 10 DHCARM CC(C)(C)c1cc(C(F)(F)F)c2c(N)c(C(=O)[O-])sc2n1 ZINC000004228010 563449836 /nfs/dbraw/zinc/44/98/36/563449836.db2.gz TYLWNJITVIVBAX-UHFFFAOYSA-N -1 0 318.320 3.893 50 10 DHCARM O=C([O-])[C@@H]1Nc2c(Cl)ccc(C(F)(F)F)c2[C@@H]2C=CC[C@@H]21 ZINC000035534078 563453282 /nfs/dbraw/zinc/45/32/82/563453282.db2.gz UNJQLAQMGOQLCR-PTZCXBDSSA-N -1 0 317.694 3.897 50 10 DHCARM Cc1cc(C)c2c3c1[C@@H]1C=CC[C@H]1[C@@H](C(=O)[O-])N3C[C@H]1CC=C[C@@H]21 ZINC000248332693 563603726 /nfs/dbraw/zinc/60/37/26/563603726.db2.gz JAJKMVIDKDCQDH-HLTONANMSA-N -1 0 321.420 3.910 50 10 DHCARM Cc1noc(C)c1C[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000071792560 563958575 /nfs/dbraw/zinc/95/85/75/563958575.db2.gz VQXIWKLBSCSEFW-UHFFFAOYSA-N -1 0 301.173 3.594 50 10 DHCARM Cc1cc(C)c2c3c1[C@@H]1C=CC[C@@H]1CN3[C@H](C(=O)[O-])[C@@H]1CC=C[C@H]21 ZINC000229985566 201857666 /nfs/dbraw/zinc/85/76/66/201857666.db2.gz JAJKMVIDKDCQDH-FDQIELQPSA-N -1 0 321.420 3.910 50 10 DHCARM O=S(=O)([O-])c1ccc(/N=N/c2ccnc3ccccc23)cc1 ZINC000004366891 181102677 /nfs/dbraw/zinc/10/26/77/181102677.db2.gz HTVVKZNGOGTJES-ISLYRVAYSA-N -1 0 313.338 3.897 50 10 DHCARM O=C([O-])[C@@H]1Nc2c(C(F)(F)F)ccc(Cl)c2[C@H]2C=CC[C@@H]21 ZINC000005024518 181192690 /nfs/dbraw/zinc/19/26/90/181192690.db2.gz ANQJNJFYWVQYNR-OKTBNZSVSA-N -1 0 317.694 3.897 50 10 DHCARM CCOc1ccccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000006439863 181341127 /nfs/dbraw/zinc/34/11/27/181341127.db2.gz VNDMZUKMHSESQA-DTQAZKPQSA-N -1 0 321.380 3.804 50 10 DHCARM COc1ccc(C(=S)/C=C2/SC=C(C(=O)[O-])S2)cc1 ZINC000017172943 182078847 /nfs/dbraw/zinc/07/88/47/182078847.db2.gz KAWADYVCZDRWCY-SDQBBNPISA-N -1 0 310.421 3.661 50 10 DHCARM Cc1cc(C(=O)C(=O)[O-])c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000003131325 563322654 /nfs/dbraw/zinc/32/26/54/563322654.db2.gz VFSUSQCHONHNDV-UHFFFAOYSA-N -1 0 312.152 3.668 50 10 DHCARM Cc1cc(C)c2c3c1[C@@H]1C=CC[C@@H]1CN3[C@H](C(=O)[O-])[C@H]1CC=C[C@@H]21 ZINC000248332695 563603723 /nfs/dbraw/zinc/60/37/23/563603723.db2.gz JAJKMVIDKDCQDH-RMWBKXBUSA-N -1 0 321.420 3.910 50 10 DHCARM CC1=CC(=NNc2ccc(S(=O)(=O)[O-])cc2)C=C(C)C1=O ZINC000004829207 181158243 /nfs/dbraw/zinc/15/82/43/181158243.db2.gz WCVSLRCQCSEPED-FOCLMDBBSA-N -1 0 306.343 3.671 50 10 DHCARM Cc1oc2c(O)c([O-])ccc2c(=O)c1-c1ccccc1Cl ZINC000006556403 181354112 /nfs/dbraw/zinc/35/41/12/181354112.db2.gz QZTBVFICBYQPJK-UHFFFAOYSA-N -1 0 302.713 3.833 50 10 DHCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CC=Cc1ccccc1 ZINC000017027896 563413598 /nfs/dbraw/zinc/41/35/98/563413598.db2.gz COXDMRSXWPMFJU-SBFJKYRKSA-N -1 0 318.332 3.750 50 10 DHCARM COc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(C)c1C ZINC000072242356 191085646 /nfs/dbraw/zinc/08/56/46/191085646.db2.gz YPZCSUIHDRSZFA-WUKNDPDISA-N -1 0 320.370 3.974 50 10 DHCARM Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1ccc(Br)cc1 ZINC000020284611 182203538 /nfs/dbraw/zinc/20/35/38/182203538.db2.gz PYKWZMCPQMLVPH-FPYGCLRLSA-N -1 0 320.186 3.954 50 10 DHCARM O=C([O-])c1cc(=O)c2c(o1)C=CC(=O)C2=NNc1ccccc1 ZINC000035587098 563453365 /nfs/dbraw/zinc/45/33/65/563453365.db2.gz SFRHZBLTDUKVTK-ZCXUNETKSA-N -1 0 310.265 3.612 50 10 DHCARM CC(C)=CCc1c([O-])n(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000100016068 563528211 /nfs/dbraw/zinc/52/82/11/563528211.db2.gz RBBWCVQDXDFISW-UHFFFAOYSA-N -1 0 320.392 3.954 50 10 in-man DHCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CC=Cc1ccco1 ZINC000001253717 563809867 /nfs/dbraw/zinc/80/98/67/563809867.db2.gz LOIILWGTQBFWLE-QXAPVUDZSA-N -1 0 324.361 3.507 50 10 DHCARM Cc1cc(=O)oc2c1=CC(=NNc1ccc(C(=O)[O-])cc1)C(=O)C=2 ZINC000004837249 181159926 /nfs/dbraw/zinc/15/99/26/181159926.db2.gz QREKKMSOVOUXRU-VHEBQXMUSA-N -1 0 324.292 3.921 50 10 DHCARM [O-]c1c(Cl)cc(Cl)cc1CNc1cccc2n[nH]nc21 ZINC000019874815 182159122 /nfs/dbraw/zinc/15/91/22/182159122.db2.gz XJDAMRMBKRZMNY-UHFFFAOYSA-N -1 0 309.156 3.582 50 10 DHCARM COCCCn1c(CCC(=O)[O-])ccc1-c1ccc(C)cc1 ZINC000002879877 563316184 /nfs/dbraw/zinc/31/61/84/563316184.db2.gz NGYCJWDQBJUVFG-UHFFFAOYSA-N -1 0 301.386 3.517 50 10 DHCARM COc1ccccc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000102268862 563559057 /nfs/dbraw/zinc/55/90/57/563559057.db2.gz UXNFQAZIRFBOKO-VRTBNJGNSA-N -1 0 308.341 3.570 50 10 DHCARM O=C1N=C(N2CCCCC2)S/C1=C/c1ccc([O-])c(Cl)c1 ZINC000084339172 563826199 /nfs/dbraw/zinc/82/61/99/563826199.db2.gz ANVOQFWRCKTABP-UKTHLTGXSA-N -1 0 322.817 3.502 50 10 DHCARM CCC[C@@H]1Nc2c(C(=O)[O-])ccc([N+](=O)[O-])c2[C@H]2C=CC[C@@H]21 ZINC000004859602 181164373 /nfs/dbraw/zinc/16/43/73/181164373.db2.gz JXPZHPSWQBGGPV-NHCYSSNCSA-N -1 0 302.330 3.547 50 10 DHCARM O=C([O-])[C@@H]1Nc2c(Cl)ccc(C(F)(F)F)c2[C@H]2C=CC[C@@H]21 ZINC000035534081 182779069 /nfs/dbraw/zinc/77/90/69/182779069.db2.gz UNJQLAQMGOQLCR-OKTBNZSVSA-N -1 0 317.694 3.897 50 10 DHCARM O=C1c2ccccc2-c2onc3c2c1c(Br)cc3[O-] ZINC000075251613 563861722 /nfs/dbraw/zinc/86/17/22/563861722.db2.gz SURQOTJBXUIKBM-UHFFFAOYSA-N -1 0 316.110 3.507 50 10 DHCARM CCCCc1c([O-])n(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000100004227 563544687 /nfs/dbraw/zinc/54/46/87/563544687.db2.gz VYMDGNCVAMGZFE-UHFFFAOYSA-N -1 0 308.381 3.788 50 10 world DHCARM CCOC(=O)c1nc[nH]c1N=Nc1c(O)ccc2ccccc21 ZINC000252625207 563919347 /nfs/dbraw/zinc/91/93/47/563919347.db2.gz QFGQXFPLOJFEDK-UHFFFAOYSA-N -1 0 310.313 3.861 50 10 DHCARM O=C1C=CC(=NNc2ccc(S(=O)(=O)[O-])cc2)C(Cl)=C1 ZINC000670430008 563942430 /nfs/dbraw/zinc/94/24/30/563942430.db2.gz GQRUMXSXCFMAQE-CCEZHUSRSA-N -1 0 312.734 3.708 50 10 DHCARM CNC1=NC(=O)[N-]C(=O)C1=NNc1cc(Cl)ccc1Cl ZINC000253532032 1020508008 /nfs/dbraw/zinc/50/80/08/1020508008.db2.gz OVEGSKXJSWZKPL-UHFFFAOYSA-N -1 0 314.132 3.652 50 10 DHCARM O=C([O-])CCc1ccc(-c2cccs2)n1-c1ccc(O)cc1 ZINC000000104481 563217496 /nfs/dbraw/zinc/21/74/96/563217496.db2.gz KZMQUSDNLYTJJT-UHFFFAOYSA-N -1 0 313.378 3.929 50 10 DHCARM Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1ccccc1Br ZINC000020285431 182203503 /nfs/dbraw/zinc/20/35/03/182203503.db2.gz ILZYDOFZBLHCJS-BQYQJAHWSA-N -1 0 320.186 3.954 50 10 DHCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CC=Cc3ccco3)C2=O)c1 ZINC000000086618 563526485 /nfs/dbraw/zinc/52/64/85/563526485.db2.gz CPAPPXTVTMIKNM-UVDQGBRZSA-N -1 0 322.320 3.651 50 10 DHCARM O=C([O-])CCc1ccc(-c2cccs2)n1Cc1ccco1 ZINC000000470992 563624799 /nfs/dbraw/zinc/62/47/99/563624799.db2.gz UDMQNQFATPBFQS-UHFFFAOYSA-N -1 0 301.367 3.875 50 10 DHCARM Cc1ccc(-c2ccc(CCC(=O)[O-])n2C[C@@H]2CCCO2)cc1 ZINC000001066796 563788493 /nfs/dbraw/zinc/78/84/93/563788493.db2.gz CVOOKNHJAWQSHA-KRWDZBQOSA-N -1 0 313.397 3.660 50 10 DHCARM Cc1cc2c3c(c1)[C@H]1C=CC[C@H]1CN3[C@@H](C(=O)[O-])[C@H]1CC=C[C@@H]21 ZINC000101789055 563851945 /nfs/dbraw/zinc/85/19/45/563851945.db2.gz MWQDELXFQPFTJG-KVMGVCFTSA-N -1 0 307.393 3.601 50 10 DHCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(N(C)C)cc1 ZINC000252609369 563917727 /nfs/dbraw/zinc/91/77/27/563917727.db2.gz HSRDYOVPKGBRPQ-QGZVFWFLSA-N -1 0 321.384 3.628 50 10 DHCARM O=C([O-])[C@@H]1Nc2c(cc(Cl)cc2C(F)(F)F)[C@@H]2C=CC[C@H]21 ZINC000005888679 1024455617 /nfs/dbraw/zinc/45/56/17/1024455617.db2.gz HOWILIPWDRIRMW-DNSOKLHBSA-N -1 0 317.694 3.897 50 10 DHCARM Cc1cc2c3c(c1)[C@H]1C=CC[C@@H]1CN3[C@@H](C(=O)[O-])[C@H]1CC=C[C@@H]21 ZINC000004132294 563811757 /nfs/dbraw/zinc/81/17/57/563811757.db2.gz MWQDELXFQPFTJG-JCJIIYQNSA-N -1 0 307.393 3.601 50 10 DHCARM COc1ccccc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O ZINC000005333855 181231113 /nfs/dbraw/zinc/23/11/13/181231113.db2.gz CPOURTDYCLRJNS-VBKFSLOCSA-N -1 0 321.380 3.722 50 10 DHCARM O=C1[N-]C(=O)C(=Cc2c3ccccc3cc3ccccc32)C(=O)N1 ZINC000003086182 563844305 /nfs/dbraw/zinc/84/43/05/563844305.db2.gz DOUGKDZIBIQOQP-UHFFFAOYSA-N -1 0 316.316 3.583 50 10 DHCARM O=C([O-])[C@@H]1Nc2c(cc(Cl)cc2C(F)(F)F)[C@H]2C=CC[C@H]21 ZINC000005888703 1024455602 /nfs/dbraw/zinc/45/56/02/1024455602.db2.gz HOWILIPWDRIRMW-JOAULVNJSA-N -1 0 317.694 3.897 50 10 DHCARM CCOc1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(F)c1 ZINC000102447893 193888658 /nfs/dbraw/zinc/88/86/58/193888658.db2.gz HCNNFMJZYRLUFS-WUKNDPDISA-N -1 0 324.333 3.887 50 10 DHCARM COc1cc(C)c(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(C)c1 ZINC000102456537 563559257 /nfs/dbraw/zinc/55/92/57/563559257.db2.gz PAWSBSSIRVXYTQ-WUKNDPDISA-N -1 0 320.370 3.974 50 10 DHCARM COc1cccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)c1 ZINC000100663252 563552690 /nfs/dbraw/zinc/55/26/90/563552690.db2.gz JLXUFXYSMWPCQF-VRTBNJGNSA-N -1 0 308.341 3.570 50 10 DHCARM Nc1c(N=Nc2cccc(Cl)c2)c(=O)[n-]n1-c1ccccc1 ZINC000103675124 563561178 /nfs/dbraw/zinc/56/11/78/563561178.db2.gz KXNMGCRPODYLJB-VHEBQXMUSA-N -1 0 313.748 3.817 50 10 DHCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(N(C)C)cc1 ZINC000100622156 563596758 /nfs/dbraw/zinc/59/67/58/563596758.db2.gz HSRDYOVPKGBRPQ-NHKNDPDJSA-N -1 0 321.384 3.628 50 10 DHCARM CC1=C(C)C(=NNc2ccc(S(=O)(=O)[O-])cc2)C=CC1=O ZINC000252625910 563919309 /nfs/dbraw/zinc/91/93/09/563919309.db2.gz QRUSUZHYKIOUKW-UHFFFAOYSA-N -1 0 306.343 3.671 50 10 DHCARM O=c1cc2oc3cc([O-])c(O)cc3c(-c3ccccc3)c-2cc1O ZINC000003860685 181050286 /nfs/dbraw/zinc/05/02/86/181050286.db2.gz YDCFOUBAMGLLKA-UHFFFAOYSA-N -1 0 320.300 3.682 50 10 biogenic DHCARM CC1=C(C)C(=NNc2ccc(S(=O)(=O)[O-])cc2)C=CC1=O ZINC000004127673 181076833 /nfs/dbraw/zinc/07/68/33/181076833.db2.gz QRUSUZHYKIOUKW-FOCLMDBBSA-N -1 0 306.343 3.671 50 10 DHCARM Cc1ccc(-c2ccc(CCC(=O)[O-])n2C[C@H]2CCCO2)cc1 ZINC000001066794 262531493 /nfs/dbraw/zinc/53/14/93/262531493.db2.gz CVOOKNHJAWQSHA-QGZVFWFLSA-N -1 0 313.397 3.660 50 10 DHCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(N(C)C)cc1 ZINC000100622157 563596994 /nfs/dbraw/zinc/59/69/94/563596994.db2.gz HSRDYOVPKGBRPQ-NRTINQSCSA-N -1 0 321.384 3.628 50 10 DHCARM Oc1ccc(Br)cc1CNc1cccc2c[nH]nc21 ZINC000004629481 181130892 /nfs/dbraw/zinc/13/08/92/181130892.db2.gz RAFTWRCBDZRFGE-UHFFFAOYSA-N -1 0 318.174 3.643 50 10 DHCARM O=C(Nc1ccccc1Cl)c1sc2ncccc2c1[O-] ZINC000005331510 181230389 /nfs/dbraw/zinc/23/03/89/181230389.db2.gz COZHSSITUZKFOZ-UHFFFAOYSA-N -1 0 304.758 3.908 50 10 DHCARM CC1=CC(=O)C=C(C)C1=NNc1ccc(S(=O)(=O)[O-])cc1 ZINC000100999618 563555386 /nfs/dbraw/zinc/55/53/86/563555386.db2.gz GDIOPISJWZEDKM-FOCLMDBBSA-N -1 0 306.343 3.671 50 10 DHCARM O=C1N[C@@H](c2cc(Cl)cc(Cl)c2[O-])Nc2ccccc21 ZINC000009609090 563957112 /nfs/dbraw/zinc/95/71/12/563957112.db2.gz XBLHKQFYLHBIAP-ZDUSSCGKSA-N -1 0 309.152 3.553 50 10 DHCARM O=C(Nc1cccc(Cl)c1)c1sc2ncccc2c1[O-] ZINC000008717089 563350118 /nfs/dbraw/zinc/35/01/18/563350118.db2.gz HGSIMJDWUSUPID-UHFFFAOYSA-N -1 0 304.758 3.908 50 10 DHCARM COc1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100057349 563545485 /nfs/dbraw/zinc/54/54/85/563545485.db2.gz VMIFGCLMTUIMRX-RUNIHZNKSA-N -1 0 308.341 3.570 50 10 DHCARM COc1cccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)c1 ZINC000100663254 563552678 /nfs/dbraw/zinc/55/26/78/563552678.db2.gz JLXUFXYSMWPCQF-RUNIHZNKSA-N -1 0 308.341 3.570 50 10 DHCARM Cc1ccc(-c2c3c[nH]nc3nc3c4ccc(O)c([O-])c4oc32)o1 ZINC000218320026 563716197 /nfs/dbraw/zinc/71/61/97/563716197.db2.gz ZASZVZNUYPFRQP-UHFFFAOYSA-N -1 0 321.292 3.837 50 10 DHCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1N(C)C ZINC000102148361 563848950 /nfs/dbraw/zinc/84/89/50/563848950.db2.gz UJMBLKSACSFSIE-NRTINQSCSA-N -1 0 321.384 3.628 50 10 DHCARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CC=Cc2ccco2)C1=O ZINC000008969861 563951637 /nfs/dbraw/zinc/95/16/37/563951637.db2.gz XAMHEBJNOQXSOV-DBBRDBGQSA-N -1 0 322.320 3.651 50 10 DHCARM Cn1c2ccccc2c([O-])c(N=Nc2cccc([N+](=O)[O-])c2)c1=O ZINC000299804371 568413134 /nfs/dbraw/zinc/41/31/34/568413134.db2.gz XXSLVBDPACXUDO-UHFFFAOYSA-N -1 0 324.296 3.568 50 10 DHCARM CCCCCCN1C(=O)[N-]C(=O)C(=CC=Cc2ccco2)C1=O ZINC000017028108 182068283 /nfs/dbraw/zinc/06/82/83/182068283.db2.gz FCUYGRITXHDZNB-UZCZQPMLSA-N -1 0 316.357 3.718 50 10 DHCARM COCCCn1c(CCC(=O)[O-])ccc1-c1ccc(Cl)cc1 ZINC000002890312 563316648 /nfs/dbraw/zinc/31/66/48/563316648.db2.gz IJIDWRSVSIAXDF-UHFFFAOYSA-N -1 0 321.804 3.862 50 10 DHCARM CCC[C@@H]1Nc2c(C(=O)[O-])ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@@H]21 ZINC000101164106 563556843 /nfs/dbraw/zinc/55/68/43/563556843.db2.gz JXPZHPSWQBGGPV-UMNHJUIQSA-N -1 0 302.330 3.547 50 10 DHCARM O=C1N=C(N2CCCCC2)S/C1=C\c1ccc([O-])c(Cl)c1 ZINC000067006210 563948290 /nfs/dbraw/zinc/94/82/90/563948290.db2.gz ANVOQFWRCKTABP-LCYFTJDESA-N -1 0 322.817 3.502 50 10 DHCARM O=C([O-])[C@@H]1Nc2c(cc(Cl)cc2C(F)(F)F)[C@@H]2C=CC[C@@H]21 ZINC000005888668 1024454030 /nfs/dbraw/zinc/45/40/30/1024454030.db2.gz HOWILIPWDRIRMW-RGNHYFCHSA-N -1 0 317.694 3.897 50 10 DHCARM CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCN(CC(=O)[O-])C2 ZINC000002471185 563303708 /nfs/dbraw/zinc/30/37/08/563303708.db2.gz QEXCAYUOUGBRMK-UHFFFAOYSA-N -1 0 305.418 3.518 50 10 DHCARM CCCCn1c(CCC(=O)[O-])ccc1-c1ccc(OC)cc1 ZINC000002837044 563314225 /nfs/dbraw/zinc/31/42/25/563314225.db2.gz RMEZDRSODGDHDM-UHFFFAOYSA-N -1 0 301.386 3.981 50 10 DHCARM COc1ccc(N=Nc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100057346 563545538 /nfs/dbraw/zinc/54/55/38/563545538.db2.gz VMIFGCLMTUIMRX-VRTBNJGNSA-N -1 0 308.341 3.570 50 10 DHCARM O=C1c2ccccc2C(=O)C1=C([O-])c1ccc2ccccc2c1 ZINC000100686555 563552829 /nfs/dbraw/zinc/55/28/29/563552829.db2.gz DGCIBDJTZKBFBZ-UHFFFAOYSA-N -1 0 300.313 3.718 50 10 DHCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3)C2=O)cc1 ZINC000000179619 563575601 /nfs/dbraw/zinc/57/56/01/563575601.db2.gz NTHBAZVSILIFDE-RVDMUPIBSA-N -1 0 306.321 3.502 50 10 DHCARM NC1=NC(=O)[N-]C(=O)C1=NNc1ccccc1Oc1ccccc1 ZINC000102411764 563659820 /nfs/dbraw/zinc/65/98/20/563659820.db2.gz QQGSOFNKELAVRD-QZQOTICOSA-N -1 0 323.312 3.678 50 10 DHCARM CCC[C@@H]1Nc2c(C(=O)[O-])ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@H]21 ZINC000013634805 563840172 /nfs/dbraw/zinc/84/01/72/563840172.db2.gz JXPZHPSWQBGGPV-FOGDFJRCSA-N -1 0 302.330 3.547 50 10 DHCARM O=C1N[C@H](c2cc(Cl)cc(Cl)c2[O-])Nc2ccccc21 ZINC000009609087 563957146 /nfs/dbraw/zinc/95/71/46/563957146.db2.gz XBLHKQFYLHBIAP-CYBMUJFWSA-N -1 0 309.152 3.553 50 10 DHCARM Cc1[n-]n(C)c(=O)c1N=Nc1ccccc1OC(F)(F)F ZINC000004389926 181106808 /nfs/dbraw/zinc/10/68/08/181106808.db2.gz VXKVHAJVSOSJGM-WUKNDPDISA-N -1 0 300.240 3.748 50 10 DHCARM Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1cccc(Br)c1 ZINC000020285334 182203136 /nfs/dbraw/zinc/20/31/36/182203136.db2.gz BBWLUZQZDBHUDO-VOTSOKGWSA-N -1 0 320.186 3.954 50 10 DHCARM O=C([O-])COc1ccccc1C1Nc2cccc3cccc(c32)N1 ZINC000000406572 563251556 /nfs/dbraw/zinc/25/15/56/563251556.db2.gz GRLFUKBOHMXTIW-UHFFFAOYSA-N -1 0 320.348 3.839 50 10 DHCARM O=C([O-])[C@@H]1Nc2c(C(F)(F)F)ccc(Cl)c2[C@@H]2C=CC[C@H]21 ZINC000013140583 563379347 /nfs/dbraw/zinc/37/93/47/563379347.db2.gz ANQJNJFYWVQYNR-OPVBNTEQSA-N -1 0 317.694 3.897 50 10 DHCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CC=Cc3ccco3)C2=O)cc1 ZINC000000086643 563526433 /nfs/dbraw/zinc/52/64/33/563526433.db2.gz KAAOWFYJWYUWIZ-XEXQVEHGSA-N -1 0 322.320 3.651 50 10 DHCARM [O-]c1c2oc3c(nc4n[nH]cc4c3-c3ccccc3)c2ccc1O ZINC000218182030 563716295 /nfs/dbraw/zinc/71/62/95/563716295.db2.gz IIEWVMUWRXWROG-UHFFFAOYSA-N -1 0 317.304 3.936 50 10 DHCARM O=C([O-])[C@H]1Nc2c(Cl)ccc(C(F)(F)F)c2[C@H]2C=CC[C@H]21 ZINC000004237743 181086829 /nfs/dbraw/zinc/08/68/29/181086829.db2.gz UNJQLAQMGOQLCR-CVJICSNFSA-N -1 0 317.694 3.897 50 10 DHCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(N(C)C)cc1 ZINC000252609368 563917744 /nfs/dbraw/zinc/91/77/44/563917744.db2.gz HSRDYOVPKGBRPQ-KRWDZBQOSA-N -1 0 321.384 3.628 50 10 DHCARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cc(C)ccc1F ZINC000044826987 1023517781 /nfs/dbraw/zinc/51/77/81/1023517781.db2.gz ZDGCVNXYFXBPMO-PTNGSMBKSA-N -1 0 309.344 3.853 50 10 DHCARM O=C([O-])CCc1ccc(-c2ccc(F)cc2)n1Cc1ccco1 ZINC000000470123 180800457 /nfs/dbraw/zinc/80/04/57/180800457.db2.gz JPHMJMCBMUYUOS-UHFFFAOYSA-N -1 0 313.328 3.953 50 10 DHCARM Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1ccc(OC(F)F)cc1 ZINC000020285033 182203120 /nfs/dbraw/zinc/20/31/20/182203120.db2.gz PTLRMJXQIFVVOL-FPYGCLRLSA-N -1 0 307.296 3.793 50 10 DHCARM COc1ccccc1N=Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000102268865 563559040 /nfs/dbraw/zinc/55/90/40/563559040.db2.gz UXNFQAZIRFBOKO-RUNIHZNKSA-N -1 0 308.341 3.570 50 10 DHCARM COc1ccc(-c2ccc(CCC(=O)[O-])n2CC(C)C)cc1 ZINC000000559559 563670390 /nfs/dbraw/zinc/67/03/90/563670390.db2.gz OLIQQBAXDXHYNM-UHFFFAOYSA-N -1 0 301.386 3.837 50 10 DHCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CC=Cc3ccco3)C2=O)cc1 ZINC000009332648 563408405 /nfs/dbraw/zinc/40/84/05/563408405.db2.gz KAAOWFYJWYUWIZ-RPGBBNPCSA-N -1 0 322.320 3.651 50 10 DHCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1N(C)C ZINC000102148351 563848886 /nfs/dbraw/zinc/84/88/86/563848886.db2.gz UJMBLKSACSFSIE-NHKNDPDJSA-N -1 0 321.384 3.628 50 10 DHCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(C)o3)C2=O)cc1 ZINC000006830187 563895405 /nfs/dbraw/zinc/89/54/05/563895405.db2.gz GKVANOKMDGZYTG-GDNBJRDFSA-N -1 0 324.336 3.657 50 10 DHCARM CN1C(=O)/C(=C\c2cc(Cl)c([O-])c(Cl)c2)SC1=S ZINC000004812367 181155589 /nfs/dbraw/zinc/15/55/89/181155589.db2.gz DVMAEAJWHKTBGB-XBXARRHUSA-N -1 0 320.222 3.530 50 10 DHCARM Cc1cc(C)c2c3c1[C@@H]1C=CC[C@@H]1CN3[C@H](C(=O)[O-])[C@H]1CC=C[C@H]21 ZINC000004132326 134458309 /nfs/dbraw/zinc/45/83/09/134458309.db2.gz JAJKMVIDKDCQDH-CLLBMXBRSA-N -1 0 321.420 3.910 50 10 DHCARM Cc1cc(C)n2[n-]c(=O)c(N=Nc3cccc(Cl)c3)c2n1 ZINC000101738447 563558237 /nfs/dbraw/zinc/55/82/37/563558237.db2.gz VIOLTJJTQCXMOC-ISLYRVAYSA-N -1 0 301.737 3.708 50 10 DHCARM O=C1NC(=S)S/C1=C\c1ccc(N2CCCCCC2)cc1 ZINC000007155217 563625034 /nfs/dbraw/zinc/62/50/34/563625034.db2.gz HVFOUXXFFOYVKM-KAMYIIQDSA-N -1 0 318.467 3.556 50 10 DHCARM O=C([O-])[C@@H]1Nc2c(C(F)(F)F)ccc(Cl)c2[C@H]2C=CC[C@H]21 ZINC000005024520 181192156 /nfs/dbraw/zinc/19/21/56/181192156.db2.gz ANQJNJFYWVQYNR-MVKOHCKWSA-N -1 0 317.694 3.897 50 10 DHCARM Cc1n[nH]c(C)c1/N=N/c1ccc(Br)cc1C(=O)[O-] ZINC000005955817 181300594 /nfs/dbraw/zinc/30/05/94/181300594.db2.gz MLLYFQGKTWABES-WUKNDPDISA-N -1 0 323.150 3.903 50 10 DHCARM Oc1ccc(Br)cc1CNc1nc2ccccc2[nH]1 ZINC000000111412 563570989 /nfs/dbraw/zinc/57/09/89/563570989.db2.gz CRRYESIQBMIMNT-UHFFFAOYSA-N -1 0 318.174 3.643 50 10 DHCARM Cc1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)[O-])N3C[C@@H]1CC=C[C@@H]21 ZINC000101789050 193842368 /nfs/dbraw/zinc/84/23/68/193842368.db2.gz MWQDELXFQPFTJG-WSVVRNJXSA-N -1 0 307.393 3.601 50 10 DHCARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(F)cc1F ZINC000044826981 1023518364 /nfs/dbraw/zinc/51/83/64/1023518364.db2.gz QQIIYXAOARNQQK-UVTDQMKNSA-N -1 0 313.307 3.683 50 10 DHCARM O=C(Nc1ccc(Cl)cn1)c1sc2ccccc2c1[O-] ZINC000000480534 180804071 /nfs/dbraw/zinc/80/40/71/180804071.db2.gz TYQAKUJEKMDBAW-UHFFFAOYSA-N -1 0 304.758 3.908 50 10 DHCARM Cc1ccccc1C=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O ZINC000033285561 563518413 /nfs/dbraw/zinc/51/84/13/563518413.db2.gz MLQJORHOABJONL-PTNGSMBKSA-N -1 0 322.389 3.667 50 10 DHCARM Nc1c(N=Nc2cccc(Cl)c2)c(=O)[n-]n1-c1ccccc1 ZINC000252617642 563610578 /nfs/dbraw/zinc/61/05/78/563610578.db2.gz KXNMGCRPODYLJB-UHFFFAOYSA-N -1 0 313.748 3.817 50 10 DHCARM O=C([O-])CCc1ccc(-c2ccccc2)n1-c1ccccc1O ZINC000000469743 563624117 /nfs/dbraw/zinc/62/41/17/563624117.db2.gz JTZJDFZKMRDOGE-UHFFFAOYSA-N -1 0 307.349 3.867 50 10 DHCARM O=S(=O)([O-])c1ccc(/N=N/N2CCCCC2)c2ccccc21 ZINC000004831843 181158586 /nfs/dbraw/zinc/15/85/86/181158586.db2.gz PBEQUKDQAFGWOP-WUKNDPDISA-N -1 0 319.386 3.571 50 10 DHCARM O=C([O-])[C@@H]1Nc2c(Cl)ccc(C(F)(F)F)c2[C@@H]2C=CC[C@H]21 ZINC000022204544 182313701 /nfs/dbraw/zinc/31/37/01/182313701.db2.gz UNJQLAQMGOQLCR-OPVBNTEQSA-N -1 0 317.694 3.897 50 10 DHCARM CC(C)Cc1cc(C(F)(F)F)c2c(N)c(C(=O)[O-])sc2n1 ZINC000067603713 563487890 /nfs/dbraw/zinc/48/78/90/563487890.db2.gz FDZGPHQUXZCWBS-UHFFFAOYSA-N -1 0 318.320 3.794 50 10 DHCARM O=c1c(Oc2ccc(Cl)cc2)coc2c(O)c([O-])ccc12 ZINC000002390756 563303678 /nfs/dbraw/zinc/30/36/78/563303678.db2.gz KYPCCGYSEFBCGO-UHFFFAOYSA-N -1 0 304.685 3.650 50 10 DHCARM Nc1c2ccc(-c3ccc(Cl)cc3)nc2sc1C(=O)[O-] ZINC000008419259 563519996 /nfs/dbraw/zinc/51/99/96/563519996.db2.gz XDUJKQQRZJOONS-UHFFFAOYSA-N -1 0 304.758 3.897 50 10 DHCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3F)C2=O)cc1 ZINC000009043169 563952085 /nfs/dbraw/zinc/95/20/85/563952085.db2.gz QIMXCFPNKLRDTG-GXDHUFHOSA-N -1 0 324.311 3.641 50 10 DHCARM O=C([O-])[C@@H]1Nc2c(cc(Cl)cc2C(F)(F)F)[C@H]2C=CC[C@@H]21 ZINC000005888689 1024455448 /nfs/dbraw/zinc/45/54/48/1024455448.db2.gz HOWILIPWDRIRMW-YVZVNANGSA-N -1 0 317.694 3.897 50 10 DHCARM CC(C)(C)c1ccc(C(=O)Nc2ccc(O)cc2C(=O)[O-])cc1 ZINC000004725058 181142867 /nfs/dbraw/zinc/14/28/67/181142867.db2.gz FIHCJLCJQXSLIR-UHFFFAOYSA-N -1 0 313.353 3.640 50 10 DHCARM O=C([O-])CCc1ccc(-c2ccccc2)n1-c1ccc(O)cc1 ZINC000000094928 563216458 /nfs/dbraw/zinc/21/64/58/563216458.db2.gz ASVSBHMGHOYCLN-UHFFFAOYSA-N -1 0 307.349 3.867 50 10 DHCARM Cc1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)[O-])N3C[C@H]1CC=C[C@@H]21 ZINC000101789046 563657194 /nfs/dbraw/zinc/65/71/94/563657194.db2.gz MWQDELXFQPFTJG-DQQFRQOVSA-N -1 0 307.393 3.601 50 10 DHCARM Oc1ccc(Br)cc1CNc1ccc2n[nH]cc2c1 ZINC000001430583 563823532 /nfs/dbraw/zinc/82/35/32/563823532.db2.gz WLEXOISNVITPQX-UHFFFAOYSA-N -1 0 318.174 3.643 50 10 DHCARM