smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1-c1ccc(/C=C2/C=C(CC(C)C)OC2=O)o1 ZINC000000507357 180809377 /nfs/dbraw/zinc/80/93/77/180809377.db2.gz WEBGTMIWGYJFAA-KAMYIIQDSA-N 0 0 324.376 4.825 50 10 DJCARN FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2 ZINC000000802427 180833553 /nfs/dbraw/zinc/83/35/53/180833553.db2.gz LGMXDHBBBILZKB-JKIFEVAISA-N 0 0 316.326 4.927 50 10 DJCARN CCN(CC)c1ccc(Cc2ccc(N(CC)CC)cc2)cc1 ZINC000001847725 180898792 /nfs/dbraw/zinc/89/87/92/180898792.db2.gz MIERBLCDXYWVTF-UHFFFAOYSA-N 0 0 310.485 4.970 50 10 DJCARN COc1ccc(N=Nc2c(O)ccc3ccccc32)c([N+](=O)[O-])c1 ZINC000003896768 181053453 /nfs/dbraw/zinc/05/34/53/181053453.db2.gz XKCBOKJVKUTYEH-VHEBQXMUSA-N 0 0 323.308 4.878 50 10 DJCARN COc1ccc(Nc2c(-c3ccc(C)o3)nc3ccccn32)cc1 ZINC000003906238 181055643 /nfs/dbraw/zinc/05/56/43/181055643.db2.gz MSRXUNMRXNFSOJ-UHFFFAOYSA-N 0 0 319.364 4.655 50 10 DJCARN CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1F)N2 ZINC000004117455 181075474 /nfs/dbraw/zinc/07/54/74/181075474.db2.gz AVWYSRYYFKXWEG-STXHMFSFSA-N 0 0 307.368 4.855 50 10 DJCARN CCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000004455923 181110894 /nfs/dbraw/zinc/11/08/94/181110894.db2.gz AUAHZKCBEFNCBU-UWVAXJGDSA-N 0 0 320.392 4.984 50 10 DJCARN O=C1/C(=C\C=C/c2ccccc2)SC(=S)N1c1ccccc1 ZINC000004508867 181117739 /nfs/dbraw/zinc/11/77/39/181117739.db2.gz CMZJMGZKBBMYBY-YTLDOUCOSA-N 0 0 323.442 4.649 50 10 DJCARN Fc1cccc([C@H]2Nc3c(F)cc(F)cc3[C@H]3C=CC[C@H]32)c1 ZINC000004664576 181133620 /nfs/dbraw/zinc/13/36/20/181133620.db2.gz YXWOYHFELACIKY-JJRVBVJISA-N 0 0 301.311 4.930 50 10 DJCARN COc1ccc(Cl)c2c1N[C@H](c1ccncc1)[C@@H]1CC=C[C@H]21 ZINC000004758664 181149002 /nfs/dbraw/zinc/14/90/02/181149002.db2.gz HYYVVFYGGYWNIF-OGHNNQOOSA-N 0 0 312.800 4.570 50 10 DJCARN Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@H]21 ZINC000004983859 181184364 /nfs/dbraw/zinc/18/43/64/181184364.db2.gz CCZQAYPERYRQFR-FRQCXROJSA-N 0 0 324.355 4.869 50 10 DJCARN O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1cccnc1 ZINC000005007515 181190115 /nfs/dbraw/zinc/19/01/15/181190115.db2.gz RDETZFDKVCAZBS-QURGRASLSA-N 0 0 302.337 4.749 50 10 DJCARN CCc1ccc(-c2ccc(C=C3SC(=O)NC3=S)o2)cc1 ZINC000005032626 181193701 /nfs/dbraw/zinc/19/37/01/181193701.db2.gz AIDYPHNPYKJVJC-NTEUORMPSA-N 0 0 315.419 4.634 50 10 DJCARN Cc1ccc(C=C2SC(Nc3ccc(C)c(C)c3)=NC2=O)cc1 ZINC000005588075 181261422 /nfs/dbraw/zinc/26/14/22/181261422.db2.gz ZBCDNZLLWDHCDJ-BOPFTXTBSA-N 0 0 322.433 4.694 50 10 DJCARN CC(C)(C)C1=NN(c2ccccc2)C(=O)/C1=C\c1ccsc1 ZINC000016739964 182059565 /nfs/dbraw/zinc/05/95/65/182059565.db2.gz IQSCIPWVDDNGNV-PTNGSMBKSA-N 0 0 310.422 4.580 50 10 DJCARN O=C1NC(=S)C(=Cc2ccc(-c3ccccc3Cl)o2)S1 ZINC000016771369 182060252 /nfs/dbraw/zinc/06/02/52/182060252.db2.gz AYJLYTFBLOMZSM-GHXNOFRVSA-N 0 0 321.810 4.725 50 10 DJCARN COc1cc(Cl)c(C)cc1NCc1cc(Cl)ccc1O ZINC000020546112 182229739 /nfs/dbraw/zinc/22/97/39/182229739.db2.gz ATDUSCAUTHGCMK-UHFFFAOYSA-N 0 0 312.196 4.628 50 10 DJCARN Cc1ccc(Cc2nc(CSc3nccs3)cs2)cc1 ZINC000022651721 182329862 /nfs/dbraw/zinc/32/98/62/182329862.db2.gz QTTWKBBYGOAQRX-UHFFFAOYSA-N 0 0 318.492 4.791 50 10 DJCARN O=C1NC(=S)C(=Cc2ccc(-c3ccc(Cl)cc3)o2)S1 ZINC000001788267 563795382 /nfs/dbraw/zinc/79/53/82/563795382.db2.gz HVNNTJAYCOJKHU-KPKJPENVSA-N 0 0 321.810 4.725 50 10 DJCARN CCc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21 ZINC000000071262 563213565 /nfs/dbraw/zinc/21/35/65/563213565.db2.gz SPJOVYLVKFEDSD-YVWKXTFCSA-N 0 0 320.392 4.984 50 10 DJCARN Cc1ccc(-n2c(-c3ccccc3)cc3c2CCCC3=O)cc1 ZINC000001391368 563282006 /nfs/dbraw/zinc/28/20/06/563282006.db2.gz PIXIARCMJFGTBC-UHFFFAOYSA-N 0 0 301.389 4.972 50 10 DJCARN CCCCCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000002666815 563338463 /nfs/dbraw/zinc/33/84/63/563338463.db2.gz CHUJMLPRLXGPQG-KAMYIIQDSA-N 0 0 323.458 4.607 50 10 DJCARN [O-]c1c(Cl)cc(Cl)cc1[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000032801385 563396464 /nfs/dbraw/zinc/39/64/64/563396464.db2.gz FSVHXEZIOSQDFI-MRXNPFEDSA-N 0 0 322.235 4.884 50 10 DJCARN CCc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@@H]21 ZINC000015188373 563407725 /nfs/dbraw/zinc/40/77/25/563407725.db2.gz SPJOVYLVKFEDSD-ILZDJORESA-N 0 0 320.392 4.984 50 10 DJCARN O=[N+]([O-])c1cccc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21 ZINC000101123376 563556221 /nfs/dbraw/zinc/55/62/21/563556221.db2.gz WTNZLFKAPPZCIH-JKIFEVAISA-N 0 0 310.328 4.560 50 10 DJCARN O=[N+]([O-])c1cccc2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@@H]21 ZINC000101178132 563556718 /nfs/dbraw/zinc/55/67/18/563556718.db2.gz ORIUTXQFNLIBDT-PEBVRCNWSA-N 0 0 310.328 4.560 50 10 DJCARN O=C1/C(=C/c2ccccc2)N=C(c2ccccc2)N1c1ccccc1 ZINC000000102306 563566764 /nfs/dbraw/zinc/56/67/64/563566764.db2.gz FANWRBCDDXMKRD-SILNSSARSA-N 0 0 324.383 4.521 50 10 DJCARN Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1[N+](=O)[O-])N2 ZINC000169711519 563647766 /nfs/dbraw/zinc/64/77/66/563647766.db2.gz DDTLBMYOQHHJEK-LPMFXHHGSA-N 0 0 306.365 4.730 50 10 DJCARN Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1ccc(Cl)cc1Cl ZINC000000559506 563670558 /nfs/dbraw/zinc/67/05/58/563670558.db2.gz ADDDXPOTQNNEPW-AATRIKPKSA-N 0 0 311.168 4.648 50 10 DJCARN Cc1cc(/C=C2/C(=O)Nc3ccccc32)c(C)n1C1CCCC1 ZINC000000574994 563674191 /nfs/dbraw/zinc/67/41/91/563674191.db2.gz GOJZAALLMNBDOP-LDADJPATSA-N 0 0 306.409 4.713 50 10 DJCARN CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2 ZINC000217461352 563867764 /nfs/dbraw/zinc/86/77/64/563867764.db2.gz AVWYSRYYFKXWEG-SXGZJXTBSA-N 0 0 307.368 4.855 50 10 DJCARN Cc1sc(NCc2ccccc2O)nc1-c1ccc(C)cc1 ZINC000027834107 563928207 /nfs/dbraw/zinc/92/82/07/563928207.db2.gz XACCPOUPYKFEPJ-UHFFFAOYSA-N 0 0 310.422 4.745 50 10 DJCARN O=C1/C(=C\c2ccccc2)N=C(c2ccccc2)N1c1ccccc1 ZINC000000102299 180693294 /nfs/dbraw/zinc/69/32/94/180693294.db2.gz FANWRBCDDXMKRD-CAPFRKAQSA-N 0 0 324.383 4.521 50 10 DJCARN O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(F)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000000197868 180722132 /nfs/dbraw/zinc/72/21/32/180722132.db2.gz SRAGURHNAIESFY-DAYGRLMNSA-N 0 0 310.328 4.560 50 10 DJCARN O=C1c2ccccc2-c2onc3ccc(Oc4ccccc4)c1c32 ZINC000000265973 180742370 /nfs/dbraw/zinc/74/23/70/180742370.db2.gz DOOZFIMJQOORHM-UHFFFAOYSA-N 0 0 313.312 4.832 50 10 DJCARN Cc1ccc(NCc2ccc(F)cc2)c(C(=O)c2ccccc2)c1 ZINC000000432944 180789849 /nfs/dbraw/zinc/78/98/49/180789849.db2.gz PWHGUTYTOAOYBE-UHFFFAOYSA-N 0 0 319.379 4.977 50 10 DJCARN Cc1cc(C=O)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1 ZINC000002522277 180932244 /nfs/dbraw/zinc/93/22/44/180932244.db2.gz NDUFPAKPVKBVQO-UHFFFAOYSA-N 0 0 301.695 4.579 50 10 DJCARN Cn1c2ccccc2nc1NN=C1C=CC(=O)c2ccccc21 ZINC000003876535 181051345 /nfs/dbraw/zinc/05/13/45/181051345.db2.gz IBGRHQIMRFJCLE-QZQOTICOSA-N 0 0 302.337 4.848 50 10 DJCARN Cc1ccc(Nc2c(-c3ccco3)nc3cccc(C)n32)cc1 ZINC000003909753 181057386 /nfs/dbraw/zinc/05/73/86/181057386.db2.gz ARAZGHSYUNFOAJ-UHFFFAOYSA-N 0 0 303.365 4.955 50 10 DJCARN Cc1ccc(-c2nc3cc(C)ccn3c2Nc2ccccc2)o1 ZINC000003909827 181057410 /nfs/dbraw/zinc/05/74/10/181057410.db2.gz XMSLHODENRWVCD-UHFFFAOYSA-N 0 0 303.365 4.955 50 10 DJCARN FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccncc1)N2 ZINC000004004294 181061403 /nfs/dbraw/zinc/06/14/03/181061403.db2.gz FSQBWEBXNBGAOY-CPUCHLNUSA-N 0 0 316.326 4.927 50 10 DJCARN COC(=O)c1ccc([C@@H]2Nc3c(C)cccc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000004172091 181082031 /nfs/dbraw/zinc/08/20/31/181082031.db2.gz ADEBLGYHVFGESX-QRFRQXIXSA-N 0 0 319.404 4.608 50 10 DJCARN Cc1ccc(C2=N[C@@H](CC(C)C)N[C@H](c3ccccc3O)C2)cc1 ZINC000004729253 181143616 /nfs/dbraw/zinc/14/36/16/181143616.db2.gz DCCKZGYMJGWWSB-PZJWPPBQSA-N 0 0 322.452 4.597 50 10 DJCARN COc1ccccc1/C=C\C1Nc2cccc3cccc(c32)N1 ZINC000004869647 181166443 /nfs/dbraw/zinc/16/64/43/181166443.db2.gz BADHKYRWFPEZEU-SEYXRHQNSA-N 0 0 302.377 4.725 50 10 DJCARN Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21 ZINC000004983852 181184300 /nfs/dbraw/zinc/18/43/00/181184300.db2.gz CCZQAYPERYRQFR-TXPKVOOTSA-N 0 0 324.355 4.869 50 10 DJCARN Cc1ccc2c(c1Nc1ccccc1)C(=O)c1ccccc1C2=O ZINC000005003097 181188955 /nfs/dbraw/zinc/18/89/55/181188955.db2.gz KESAQCMKDBKYJD-UHFFFAOYSA-N 0 0 313.356 4.514 50 10 DJCARN Cc1ccc(C)n1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1 ZINC000005101578 181203793 /nfs/dbraw/zinc/20/37/93/181203793.db2.gz VYDFIIOOMSNSRI-UHFFFAOYSA-N 0 0 313.401 4.747 50 10 DJCARN Cc1cc(=O)oc2c1=CC(=NNc1ccccc1Cl)C(=O)C=2 ZINC000005534401 181254598 /nfs/dbraw/zinc/25/45/98/181254598.db2.gz CLUUZSKZPNQAHJ-VHEBQXMUSA-N 0 0 314.728 4.876 50 10 DJCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccc2ccccc12 ZINC000012412902 181758786 /nfs/dbraw/zinc/75/87/86/181758786.db2.gz IJGUBFMDAYWGLY-ZHZULCJRSA-N 0 0 312.372 4.646 50 10 DJCARN COc1cccc(/C=C2\C=C(c3ccc(C(C)C)cc3)OC2=O)c1 ZINC000017264712 182081178 /nfs/dbraw/zinc/08/11/78/182081178.db2.gz PCMOBICACLMJDW-WOJGMQOQSA-N 0 0 320.388 4.800 50 10 DJCARN CC(C)(C)C1=NN(c2ccccc2)C(=O)/C1=C\c1cccs1 ZINC000017917618 182087562 /nfs/dbraw/zinc/08/75/62/182087562.db2.gz RLUWRGLWLRZYQC-QINSGFPZSA-N 0 0 310.422 4.580 50 10 DJCARN Oc1ccc(Cl)cc1CNc1cccc(OC(F)(F)F)c1 ZINC000021050102 256529158 /nfs/dbraw/zinc/52/91/58/256529158.db2.gz FYNLUFROMXUMJA-UHFFFAOYSA-N 0 0 317.694 4.556 50 10 DJCARN CC1=C(C(=O)Nc2ccc(Cl)cc2)Sc2ccccc2N1 ZINC000000193140 563229847 /nfs/dbraw/zinc/22/98/47/563229847.db2.gz QDHYDHSQGCPBEJ-UHFFFAOYSA-N 0 0 316.813 4.728 50 10 DJCARN Cc1ccc(C)n1-c1cccc(C(=O)N[C@H](C)c2ccccc2)c1 ZINC000000243745 563232955 /nfs/dbraw/zinc/23/29/55/563232955.db2.gz SXFSIZLMYYVVAS-QGZVFWFLSA-N 0 0 318.420 4.585 50 10 DJCARN Cc1ccc2cc(C3=C/C(=C/c4ccco4)C(=O)O3)ccc2c1 ZINC000000434098 563253374 /nfs/dbraw/zinc/25/33/74/563253374.db2.gz OHYQDEAKQRORJA-BOPFTXTBSA-N 0 0 302.329 4.723 50 10 DJCARN Cc1ccc(C)n1-c1cccc(C(=O)Nc2c(C)cccc2C)c1 ZINC000000993393 563273737 /nfs/dbraw/zinc/27/37/37/563273737.db2.gz PIPWUVYPCFBUNQ-UHFFFAOYSA-N 0 0 318.420 4.963 50 10 DJCARN Cc1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1 ZINC000001103219 563277219 /nfs/dbraw/zinc/27/72/19/563277219.db2.gz ONQANSTVUADLOX-RVDMUPIBSA-N 0 0 317.479 4.529 50 10 DJCARN S=C1NCCc2ccc(Cl)cc2[C@@H]1c1ccccc1Cl ZINC000008829084 563350822 /nfs/dbraw/zinc/35/08/22/563350822.db2.gz PMHOLNWLLZXPAH-HNNXBMFYSA-N 0 0 322.260 4.598 50 10 DJCARN CCCCCn1c2ccccc2nc1NCc1cc(C)ccc1O ZINC000013537115 563382515 /nfs/dbraw/zinc/38/25/15/563382515.db2.gz LPLJROHLFFGBSA-UHFFFAOYSA-N 0 0 323.440 4.853 50 10 DJCARN Cc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@@H]21 ZINC000015162883 563407503 /nfs/dbraw/zinc/40/75/03/563407503.db2.gz JXKKNDYTETZPSK-KVSKMBFKSA-N 0 0 306.365 4.730 50 10 DJCARN COc1ccc(Cl)c2c1N[C@@H](c1ccncc1)[C@H]1CC=C[C@@H]21 ZINC000000094528 563528419 /nfs/dbraw/zinc/52/84/19/563528419.db2.gz HYYVVFYGGYWNIF-IGCXYCKISA-N 0 0 312.800 4.570 50 10 DJCARN CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2 ZINC000169617600 563647410 /nfs/dbraw/zinc/64/74/10/563647410.db2.gz GSKKZQXPDXIHTN-MBOZVWFJSA-N 0 0 319.404 4.690 50 10 DJCARN Cc1ccc2cc(C3=C/C(=C\c4ccco4)C(=O)O3)ccc2c1 ZINC000006884025 563898456 /nfs/dbraw/zinc/89/84/56/563898456.db2.gz OHYQDEAKQRORJA-GZTJUZNOSA-N 0 0 302.329 4.723 50 10 DJCARN Nc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1 ZINC000067321813 563948993 /nfs/dbraw/zinc/94/89/93/563948993.db2.gz UFUXBZVDNXFXDK-UHFFFAOYSA-N 0 0 301.802 4.789 50 10 DJCARN CN(C)c1ccc(/C=C/c2nc3ccc(N(C)C)cc3s2)cc1 ZINC000082150649 192362369 /nfs/dbraw/zinc/36/23/69/192362369.db2.gz MJUUNUGPLWUXRC-KPKJPENVSA-N 0 0 323.465 4.599 50 10 DJCARN CCCC(=O)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc21 ZINC000000298117 180750829 /nfs/dbraw/zinc/75/08/29/180750829.db2.gz QNSRETRZMMMUCH-NRFANRHFSA-N 0 0 319.404 4.551 50 10 DJCARN O=C1C(=C2CCCCC2)SC(=S)N1c1ccc(Cl)cc1 ZINC000001183642 180848551 /nfs/dbraw/zinc/84/85/51/180848551.db2.gz BLAFGUBESSUDNE-UHFFFAOYSA-N 0 0 323.870 4.923 50 10 DJCARN Cc1c(/N=N/c2nc3ccccc3n2C)c2ccccc2n1C ZINC000003876584 181051333 /nfs/dbraw/zinc/05/13/33/181051333.db2.gz PRFCBXIXSWEKSN-QZQOTICOSA-N 0 0 303.369 4.789 50 10 DJCARN Clc1ccc2nc(-c3ccccn3)c(Nc3ccccc3)n2c1 ZINC000003906257 181056106 /nfs/dbraw/zinc/05/61/06/181056106.db2.gz QUYNFQNDDKCRAS-UHFFFAOYSA-N 0 0 320.783 4.793 50 10 DJCARN Cc1ccc2nc(-c3ccco3)c(Nc3ccc(F)cc3)n2c1 ZINC000003911555 181057099 /nfs/dbraw/zinc/05/70/99/181057099.db2.gz LOBRZBAQCZRICN-UHFFFAOYSA-N 0 0 307.328 4.785 50 10 DJCARN Cc1cc(=O)oc2c1=CC(=NNc1ccc(Cl)cc1)C(=O)C=2 ZINC000004109571 181074461 /nfs/dbraw/zinc/07/44/61/181074461.db2.gz GDLMUUVYXFNGIB-VHEBQXMUSA-N 0 0 314.728 4.876 50 10 DJCARN COC(=O)c1sccc1N=Nc1c(O)ccc2ccccc21 ZINC000004390443 181106672 /nfs/dbraw/zinc/10/66/72/181106672.db2.gz XNCZQXOSEJHMAT-ISLYRVAYSA-N 0 0 312.350 4.809 50 10 DJCARN Cc1ccc(C)c(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1 ZINC000004607721 181129559 /nfs/dbraw/zinc/12/95/59/181129559.db2.gz OJWUDTBROXFDNA-UHFFFAOYSA-N 0 0 312.394 4.582 50 10 DJCARN CC(C)c1ccc(C2=C/C(=C\c3ccc(F)cc3)C(=O)O2)cc1 ZINC000004713889 181141052 /nfs/dbraw/zinc/14/10/52/181141052.db2.gz ATXDQTNBCZIBTA-GZTJUZNOSA-N 0 0 308.352 4.930 50 10 DJCARN O=[N+]([O-])c1cccc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21 ZINC000004714153 181141092 /nfs/dbraw/zinc/14/10/92/181141092.db2.gz WTNZLFKAPPZCIH-GRDNDAEWSA-N 0 0 310.328 4.560 50 10 DJCARN Ic1ccccc1/N=N/c1ccccc1 ZINC000004738306 181144670 /nfs/dbraw/zinc/14/46/70/181144670.db2.gz NMCIPMLLSDPYDL-CCEZHUSRSA-N 0 0 308.122 4.707 50 10 DJCARN O=[N+]([O-])c1cccc2c1N[C@H](c1ccccc1F)[C@@H]1CC=C[C@@H]21 ZINC000013381901 181847402 /nfs/dbraw/zinc/84/74/02/181847402.db2.gz ORIUTXQFNLIBDT-QFSBIZTOSA-N 0 0 310.328 4.560 50 10 DJCARN O=C1/C(=C/c2cccs2)SC(=S)N1CCC1CCCC1 ZINC000001122176 563277957 /nfs/dbraw/zinc/27/79/57/563277957.db2.gz CHJZHGFKDPSUBY-RAXLEYEMSA-N 0 0 323.508 4.530 50 10 DJCARN Cc1nc(N)sc1-c1csc(Nc2ccccc2Cl)n1 ZINC000000034730 563211191 /nfs/dbraw/zinc/21/11/91/563211191.db2.gz XPKUUGBALNSSCQ-UHFFFAOYSA-N 0 0 322.846 4.554 50 10 DJCARN CCOc1ccc(N2COc3cc(C)c(Cl)c(C)c3C2)cc1 ZINC000000107748 563217997 /nfs/dbraw/zinc/21/79/97/563217997.db2.gz DUBKIBSVQUMMOY-UHFFFAOYSA-N 0 0 317.816 4.712 50 10 DJCARN CN(C)c1ccc([C@@H]2Nc3cc(Cl)ccc3O2)c(Cl)c1 ZINC000000144608 563223958 /nfs/dbraw/zinc/22/39/58/563223958.db2.gz XQZVDQABAWGXSF-OAHLLOKOSA-N 0 0 309.196 4.563 50 10 DJCARN CCOC(=O)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1 ZINC000000567394 563267181 /nfs/dbraw/zinc/26/71/81/563267181.db2.gz AXUKCJOWDBXONA-UHFFFAOYSA-N 0 0 305.377 4.629 50 10 DJCARN O=C1/C(=C/C=C/c2ccccc2)SC(=S)N1c1ccccc1 ZINC000013785282 563389222 /nfs/dbraw/zinc/38/92/22/563389222.db2.gz CMZJMGZKBBMYBY-SBFJKYRKSA-N 0 0 323.442 4.649 50 10 DJCARN FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccnc1)N2 ZINC000004623305 563477388 /nfs/dbraw/zinc/47/73/88/563477388.db2.gz LGMXDHBBBILZKB-CKEIUWERSA-N 0 0 316.326 4.927 50 10 DJCARN Nc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000000034746 563505881 /nfs/dbraw/zinc/50/58/81/563505881.db2.gz BUROQFHRHNMPDU-UHFFFAOYSA-N 0 0 301.802 4.789 50 10 DJCARN Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000000197846 563577552 /nfs/dbraw/zinc/57/75/52/563577552.db2.gz ZJHLKJLAMBBYBN-JTDSTZFVSA-N 0 0 306.365 4.730 50 10 DJCARN Oc1ccc(-c2csc(Nc3cccc(Cl)c3)n2)cc1O ZINC000000573289 563674052 /nfs/dbraw/zinc/67/40/52/563674052.db2.gz HDQSFAXEEUHOSD-UHFFFAOYSA-N 0 0 318.785 4.618 50 10 DJCARN Cc1cc(/C=C2/C(=O)Nc3ccccc32)c(C)n1-c1ccccc1 ZINC000033329146 563873327 /nfs/dbraw/zinc/87/33/27/563873327.db2.gz GYLLAYYAERSMGO-CPNJWEJPSA-N 0 0 314.388 4.587 50 10 DJCARN CN(C)c1cc(F)c(/C=C/c2ccnc3ccccc23)cc1F ZINC000036381122 563896936 /nfs/dbraw/zinc/89/69/36/563896936.db2.gz OVNZPNVTWNZSAV-BQYQJAHWSA-N 0 0 310.347 4.749 50 10 DJCARN O=C1OC(c2ccccc2)=C/C1=C/c1ccc(Cl)cc1Cl ZINC000000130016 180702873 /nfs/dbraw/zinc/70/28/73/180702873.db2.gz WLQLZDVCJSAMMX-JYRVWZFOSA-N 0 0 317.171 4.975 50 10 DJCARN Cc1cccn2c1nc(-c1ccccn1)c2Nc1ccccc1C ZINC000000427536 180787249 /nfs/dbraw/zinc/78/72/49/180787249.db2.gz BOONWYNTINWAOT-UHFFFAOYSA-N 0 0 314.392 4.757 50 10 DJCARN Cc1ccc2nc(-c3ccccn3)c(Nc3ccc(F)cc3)n2c1 ZINC000003909808 181057324 /nfs/dbraw/zinc/05/73/24/181057324.db2.gz VZMJFGUGCKWAHA-UHFFFAOYSA-N 0 0 318.355 4.587 50 10 DJCARN O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1F)N2 ZINC000004003421 181061206 /nfs/dbraw/zinc/06/12/06/181061206.db2.gz FNETYLTWTZNIJX-ZJNRKIDTSA-N 0 0 310.328 4.560 50 10 DJCARN O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1F)N2 ZINC000004003419 181061491 /nfs/dbraw/zinc/06/14/91/181061491.db2.gz FNETYLTWTZNIJX-VEVIJQCQSA-N 0 0 310.328 4.560 50 10 DJCARN Fc1cccc([C@@H]2Nc3c(F)cc(F)cc3[C@H]3C=CC[C@H]32)c1 ZINC000004664577 181133288 /nfs/dbraw/zinc/13/32/88/181133288.db2.gz YXWOYHFELACIKY-VBQJREDUSA-N 0 0 301.311 4.930 50 10 DJCARN Cc1ccc(C2=N[C@H](CC(C)C)N[C@@H](c3ccccc3O)C2)cc1 ZINC000004729254 181143987 /nfs/dbraw/zinc/14/39/87/181143987.db2.gz DCCKZGYMJGWWSB-CTNGQTDRSA-N 0 0 322.452 4.597 50 10 DJCARN COc1ccc(Cl)c2c1N[C@H](c1ccncc1)[C@H]1CC=C[C@H]21 ZINC000004758655 181148851 /nfs/dbraw/zinc/14/88/51/181148851.db2.gz HYYVVFYGGYWNIF-GDZNZVCISA-N 0 0 312.800 4.570 50 10 DJCARN CCCCCCN1C(=O)/C(=C\[C@@H]2CC=CCC2)SC1=S ZINC000004927019 181174204 /nfs/dbraw/zinc/17/42/04/181174204.db2.gz GEQWFEWQSIEFKT-MNWMYKRDSA-N 0 0 309.500 4.667 50 10 DJCARN Oc1ccc(Cl)cc1CNc1ccc(C(F)(F)F)cc1 ZINC000021812996 182292828 /nfs/dbraw/zinc/29/28/28/182292828.db2.gz CPDDMKMZJSQVNJ-UHFFFAOYSA-N 0 0 301.695 4.677 50 10 DJCARN Cc1nn(-c2ccccc2)c(C)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000244673810 256605289 /nfs/dbraw/zinc/60/52/89/256605289.db2.gz HVZLABDAEHANHN-UHFFFAOYSA-N 0 0 321.340 4.813 50 10 DJCARN Cc1ccc2[nH]cc(-c3ccc(Oc4ccc(N)cn4)cc3)c2c1 ZINC000426529163 257247394 /nfs/dbraw/zinc/24/73/94/257247394.db2.gz AMNUSQLWYJHGSZ-UHFFFAOYSA-N 0 0 315.376 4.913 50 10 DJCARN CCN(CC)c1ccc(CNc2nc3ccccc3n2CC)cc1 ZINC000000617697 563270320 /nfs/dbraw/zinc/27/03/20/563270320.db2.gz GXJGABIAWBOGJZ-UHFFFAOYSA-N 0 0 322.456 4.515 50 10 DJCARN Nc1ccc(Oc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 ZINC000001207860 563279354 /nfs/dbraw/zinc/27/93/54/563279354.db2.gz YWBOADWWDTWLMW-UHFFFAOYSA-N 0 0 301.349 4.604 50 10 DJCARN COc1ccc(-n2c(-c3ccccc3)cc3c2CCCC3=O)cc1 ZINC000001397326 563281992 /nfs/dbraw/zinc/28/19/92/563281992.db2.gz LEMQANPFHDCCBQ-UHFFFAOYSA-N 0 0 317.388 4.672 50 10 DJCARN CCCCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000002666849 563338472 /nfs/dbraw/zinc/33/84/72/563338472.db2.gz NMFGGFCRECCHBM-QUHNVXOFSA-N 0 0 317.479 4.634 50 10 DJCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(C(C)(C)C)cc1 ZINC000014011437 563394251 /nfs/dbraw/zinc/39/42/51/563394251.db2.gz DRQRHXFJVQLESL-RGEXLXHISA-N 0 0 318.420 4.790 50 10 DJCARN Cc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21 ZINC000015162880 563407848 /nfs/dbraw/zinc/40/78/48/563407848.db2.gz JXKKNDYTETZPSK-VDZJLULYSA-N 0 0 306.365 4.730 50 10 DJCARN Nc1ncc(/N=N\c2ccccc2Cl)c(-c2ccccc2)n1 ZINC000100425536 563550421 /nfs/dbraw/zinc/55/04/21/563550421.db2.gz IYSNZQJZBZZHRV-DQRAZIAOSA-N 0 0 309.760 4.795 50 10 DJCARN Cc1ccc(NC=C2C=C(c3ccccc3)OC2=S)c(C)c1 ZINC000103317273 563667199 /nfs/dbraw/zinc/66/71/99/563667199.db2.gz RNTXORYAOUXSFM-FOWTUZBSSA-N 0 0 307.418 4.998 50 10 DJCARN Cc1cc(C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)on1 ZINC000012422544 563774281 /nfs/dbraw/zinc/77/42/81/563774281.db2.gz RYIZLSSDUFUFTO-FMQUCBEESA-N 0 0 306.325 4.651 50 10 DJCARN Cc1ccc(/C=C\c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000196215741 563924441 /nfs/dbraw/zinc/92/44/41/563924441.db2.gz LWOCTTIAWWZDDI-KHPPLWFESA-N 0 0 324.379 4.941 50 10 DJCARN COc1ccc(N=Nc2c(O)ccc3ccccc32)c([N+](=O)[O-])c1 ZINC000254819625 563943018 /nfs/dbraw/zinc/94/30/18/563943018.db2.gz XKCBOKJVKUTYEH-UHFFFAOYSA-N 0 0 323.308 4.878 50 10 DJCARN Cc1[nH]nc(Nc2ccc(N=Nc3ccccc3)cc2)c1[N+](=O)[O-] ZINC000009087663 563952300 /nfs/dbraw/zinc/95/23/00/563952300.db2.gz BLNPQEBOPWZMOX-FMQUCBEESA-N 0 0 322.328 4.785 50 10 DJCARN C[C@@H](NC(=O)Nc1ccccc1)c1ccc(N2CCCCC2)cc1 ZINC000072119263 191038560 /nfs/dbraw/zinc/03/85/60/191038560.db2.gz JNNPHBSQHIZBNI-MRXNPFEDSA-N 0 0 323.440 4.560 50 10 DJCARN CCOc1ccccc1CNc1ccc2c(c1)ncn2C(C)(C)C ZINC000003907434 181056142 /nfs/dbraw/zinc/05/61/42/181056142.db2.gz HXCAEVDBXHWODI-UHFFFAOYSA-N 0 0 323.440 4.802 50 10 DJCARN Cc1ccc(-c2nc3cccc(C)n3c2Nc2ccccc2)o1 ZINC000003909748 181057182 /nfs/dbraw/zinc/05/71/82/181057182.db2.gz KVDYDRSKOLLRQY-UHFFFAOYSA-N 0 0 303.365 4.955 50 10 DJCARN CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(F)c1)N2 ZINC000004676927 181135424 /nfs/dbraw/zinc/13/54/24/181135424.db2.gz ZYHQOPDEMJRKKP-HLIPFELVSA-N 0 0 307.368 4.855 50 10 DJCARN Cc1ccc2c(c1)N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21 ZINC000004818889 181155948 /nfs/dbraw/zinc/15/59/48/181155948.db2.gz YKGPIOAEBXITDW-SZVBFZGTSA-N 0 0 306.365 4.730 50 10 DJCARN O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(F)cc3[C@H]3C=CC[C@@H]32)cc1 ZINC000005016243 181191093 /nfs/dbraw/zinc/19/10/93/181191093.db2.gz SRAGURHNAIESFY-MPGHIAIKSA-N 0 0 310.328 4.560 50 10 DJCARN CC(C)CN1C(=O)/C(=C\c2ccc(C(C)C)cc2)SC1=S ZINC000005497852 181249760 /nfs/dbraw/zinc/24/97/60/181249760.db2.gz ISZHWTAEGDMOCZ-OQLLNIDSSA-N 0 0 319.495 4.667 50 10 DJCARN CCCCCCN1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000005502057 181250883 /nfs/dbraw/zinc/25/08/83/181250883.db2.gz OTKZDUHVBCPSLJ-SDNWHVSQSA-N 0 0 323.458 4.607 50 10 DJCARN CCCCC1=C/C(=C\c2ccc(-c3ccccc3OC)o2)C(=O)O1 ZINC000005792228 181284505 /nfs/dbraw/zinc/28/45/05/181284505.db2.gz HYWAOHXMXASPBV-BUHFOSPRSA-N 0 0 324.376 4.970 50 10 biogenic DJCARN CCCCCN1C(=O)/C(=C/C=C\c2ccccc2)SC1=S ZINC000005867303 181291920 /nfs/dbraw/zinc/29/19/20/181291920.db2.gz NMFGGFCRECCHBM-LGVWQLTFSA-N 0 0 317.479 4.634 50 10 DJCARN S=C1NCCc2ccc(Cl)cc2[C@H]1c1ccccc1Cl ZINC000008829083 181587400 /nfs/dbraw/zinc/58/74/00/181587400.db2.gz PMHOLNWLLZXPAH-OAHLLOKOSA-N 0 0 322.260 4.598 50 10 DJCARN COc1cccc(-c2csc(-c3ccc(N(C)C)cc3)n2)c1 ZINC000012636620 181784784 /nfs/dbraw/zinc/78/47/84/181784784.db2.gz FCMNTPWUWSMGLG-UHFFFAOYSA-N 0 0 310.422 4.552 50 10 DJCARN Cc1nn(-c2ccccc2)c(C)c1/N=N/c1cccc([N+](=O)[O-])c1 ZINC000017070443 182074721 /nfs/dbraw/zinc/07/47/21/182074721.db2.gz HVZLABDAEHANHN-VHEBQXMUSA-N 0 0 321.340 4.813 50 10 DJCARN COc1ccc2nc(/N=N/c3ccc(N(C)C)cc3)sc2c1 ZINC000018126997 182093902 /nfs/dbraw/zinc/09/39/02/182093902.db2.gz AVPFTROGVGTTEC-VHEBQXMUSA-N 0 0 312.398 4.786 50 10 DJCARN O=C([O-])c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000019596408 182133385 /nfs/dbraw/zinc/13/33/85/182133385.db2.gz FNNMCOQMDNRQHG-UHFFFAOYSA-N 0 0 314.344 4.830 50 10 DJCARN CC1=NN(c2ccccc2)C(=S)C1=CNc1ccc(C)cc1C ZINC000100433126 193799914 /nfs/dbraw/zinc/79/99/14/193799914.db2.gz KKRTZVCGANLKNB-SFQUDFHCSA-N 0 0 321.449 4.823 50 10 DJCARN FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2 ZINC000101280670 193810357 /nfs/dbraw/zinc/81/03/57/193810357.db2.gz LGMXDHBBBILZKB-KEYYUXOJSA-N 0 0 316.326 4.927 50 10 DJCARN COc1ccc(N(Cc2c(C)noc2C)Cc2ccccc2)cc1 ZINC000057623523 184042690 /nfs/dbraw/zinc/04/26/90/184042690.db2.gz YSLXFGGGPNSRTA-UHFFFAOYSA-N 0 0 322.408 4.507 50 10 DJCARN Cc1ccsc1/C=C1\SC(=S)N(C2CCCCC2)C1=O ZINC000015015218 563405562 /nfs/dbraw/zinc/40/55/62/563405562.db2.gz PBVMDCFXRDAMBC-LCYFTJDESA-N 0 0 323.508 4.590 50 10 DJCARN CCn1c2ccccc2nc1N[C@H](C)c1cc(Cl)ccc1O ZINC000000111460 563218578 /nfs/dbraw/zinc/21/85/78/563218578.db2.gz VMYQUMRRLMDEMS-LLVKDONJSA-N 0 0 315.804 4.588 50 10 DJCARN Cc1ccc(C)n1-c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1 ZINC000000112952 563219169 /nfs/dbraw/zinc/21/91/69/563219169.db2.gz RJYQBYOJNLFVLN-CPNJWEJPSA-N 0 0 314.388 4.587 50 10 DJCARN Oc1ccc2ccccc2c1[C@@H]1Nc2ccccc2-n2cccc21 ZINC000000138132 563222714 /nfs/dbraw/zinc/22/27/14/563222714.db2.gz PSTSOVPNAZHFPV-OAQYLSRUSA-N 0 0 312.372 4.851 50 10 DJCARN Cc1ccc(C)n1-c1cccc(C(=O)N[C@@H](C)c2ccccc2)c1 ZINC000000243743 563232828 /nfs/dbraw/zinc/23/28/28/563232828.db2.gz SXFSIZLMYYVVAS-KRWDZBQOSA-N 0 0 318.420 4.585 50 10 DJCARN COc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000001043196 563274993 /nfs/dbraw/zinc/27/49/93/563274993.db2.gz CFNHDBSFANUKKQ-UHFFFAOYSA-N 0 0 303.405 4.902 50 10 DJCARN C[C@@H](Sc1nccs1)c1nnc(-c2cccc(Cl)c2)o1 ZINC000071910339 563332998 /nfs/dbraw/zinc/33/29/98/563332998.db2.gz OYWUHIRTNVUCLV-MRVPVSSYSA-N 0 0 323.830 4.700 50 10 DJCARN CCCCCCN1C(=O)/C(=C/[C@@H]2CC=CCC2)SC1=S ZINC000002666821 563338467 /nfs/dbraw/zinc/33/84/67/563338467.db2.gz GEQWFEWQSIEFKT-NXXVSJRMSA-N 0 0 309.500 4.667 50 10 DJCARN O=[N+]([O-])c1cccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@H]32)c1 ZINC000229885401 563358267 /nfs/dbraw/zinc/35/82/67/563358267.db2.gz UVVRESXMEXLVFM-CPUCHLNUSA-N 0 0 310.328 4.560 50 10 DJCARN O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2 ZINC000101114365 563556279 /nfs/dbraw/zinc/55/62/79/563556279.db2.gz HLIJPHZYWLPZON-VKJFTORMSA-N 0 0 310.328 4.560 50 10 DJCARN O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1F)N2 ZINC000101178104 563556642 /nfs/dbraw/zinc/55/66/42/563556642.db2.gz FNETYLTWTZNIJX-VBHSOAQHSA-N 0 0 310.328 4.560 50 10 DJCARN COc1cccc(CNc2ccc(Oc3ccccc3)cc2)c1O ZINC000044836317 563571041 /nfs/dbraw/zinc/57/10/41/563571041.db2.gz IYBVPOZEHUTOSV-UHFFFAOYSA-N 0 0 321.376 4.805 50 10 DJCARN CCc1cccc2c(/C=C3/C(=O)Nc4cc(Cl)ccc43)c[nH]c21 ZINC000000573461 563609872 /nfs/dbraw/zinc/60/98/72/563609872.db2.gz LFSYREGNTJJRGX-LZYBPNLTSA-N 0 0 322.795 4.876 50 10 DJCARN Cc1cccn2c1nc(-c1ccco1)c2Nc1ccccc1C ZINC000101265042 563654943 /nfs/dbraw/zinc/65/49/43/563654943.db2.gz NOZUYKHBEZEYRP-UHFFFAOYSA-N 0 0 303.365 4.955 50 10 DJCARN O=[N+]([O-])c1ccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@H]32)cc1 ZINC000229885176 563773545 /nfs/dbraw/zinc/77/35/45/563773545.db2.gz QCGXPWPZURKTAY-CPUCHLNUSA-N 0 0 310.328 4.560 50 10 DJCARN COc1ccccc1/C=C1/C=C(c2ccc(C(C)C)cc2)OC1=O ZINC000210964647 563783332 /nfs/dbraw/zinc/78/33/32/563783332.db2.gz VSHNTWGQIQJALR-PDGQHHTCSA-N 0 0 320.388 4.800 50 10 DJCARN CCCCCn1c2ccccc2nc1NCc1ccccc1O ZINC000001798220 563795496 /nfs/dbraw/zinc/79/54/96/563795496.db2.gz HIOFCMIGLAJKPN-UHFFFAOYSA-N 0 0 309.413 4.544 50 10 DJCARN C[C@@H]([NH2+][C@@H](C)c1ccccc1Cl)c1ccc(N(C)C)cc1 ZINC000037219088 563906721 /nfs/dbraw/zinc/90/67/21/563906721.db2.gz CONRCXRZXARQDW-KGLIPLIRSA-N 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O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000101114366 193808008 /nfs/dbraw/zinc/80/80/08/193808008.db2.gz HLIJPHZYWLPZON-RVKKMQEKSA-N 0 0 310.328 4.560 50 10 DJCARN CCn1c2ccccc2nc1N[C@@H](C)c1cc(Cl)ccc1O ZINC000000111455 563218681 /nfs/dbraw/zinc/21/86/81/563218681.db2.gz VMYQUMRRLMDEMS-NSHDSACASA-N 0 0 315.804 4.588 50 10 DJCARN CCOc1ccc(/C=C2/C=C(c3ccc(CC)cc3)OC2=O)cc1 ZINC000000199961 563229814 /nfs/dbraw/zinc/22/98/14/563229814.db2.gz KXNJKGAEUJXLCC-AQTBWJFISA-N 0 0 320.388 4.629 50 10 DJCARN O=[N+]([O-])c1ccccc1/C=C/C1Nc2cccc3cccc(c32)N1 ZINC000000232255 563232243 /nfs/dbraw/zinc/23/22/43/563232243.db2.gz CAQBSYMXCGBEHR-VAWYXSNFSA-N 0 0 317.348 4.625 50 10 DJCARN Oc1ccccc1CNc1ccc2c(c1)ncn2C1CCCCC1 ZINC000000268736 563234832 /nfs/dbraw/zinc/23/48/32/563234832.db2.gz XZMVNGXNLMWKRH-UHFFFAOYSA-N 0 0 321.424 4.859 50 10 DJCARN COc1ccc2c3ccc(OCC=C(C)C)c(C)c3oc(=O)c2c1 ZINC000000307625 563238887 /nfs/dbraw/zinc/23/88/87/563238887.db2.gz 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Cc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000004003759 181061324 /nfs/dbraw/zinc/06/13/24/181061324.db2.gz HDJNBDWJAVPQOD-GJYPPUQNSA-N 0 0 306.365 4.730 50 10 DJCARN O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1F)N2 ZINC000004003420 181061398 /nfs/dbraw/zinc/06/13/98/181061398.db2.gz FNETYLTWTZNIJX-LXIYXOSZSA-N 0 0 310.328 4.560 50 10 DJCARN O=[N+]([O-])c1cccc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)c1 ZINC000004110472 181074617 /nfs/dbraw/zinc/07/46/17/181074617.db2.gz UVVRESXMEXLVFM-ZQIUZPCESA-N 0 0 310.328 4.560 50 10 DJCARN CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1)N2 ZINC000004126713 181076856 /nfs/dbraw/zinc/07/68/56/181076856.db2.gz GSKKZQXPDXIHTN-QKLQHJQFSA-N 0 0 319.404 4.690 50 10 DJCARN Cc1cc2nc3c4ccccc4c(=O)c(Cl)c-3[nH]c2cc1C ZINC000004381871 181103953 /nfs/dbraw/zinc/10/39/53/181103953.db2.gz GUMCVDHVBVWEJG-UHFFFAOYSA-N 0 0 308.768 4.912 50 10 DJCARN Cc1ccc(C2=N[C@H](CC(C)C)N[C@H](c3ccccc3O)C2)cc1 ZINC000004729251 181143878 /nfs/dbraw/zinc/14/38/78/181143878.db2.gz DCCKZGYMJGWWSB-FPOVZHCZSA-N 0 0 322.452 4.597 50 10 DJCARN Brc1ccc(/N=N/c2ccc(N3CC3)cc2)cc1 ZINC000004774708 181150567 /nfs/dbraw/zinc/15/05/67/181150567.db2.gz KSGKOILCMAOPBJ-WUKNDPDISA-N 0 0 302.175 4.685 50 10 DJCARN CN(C)c1ccc(/N=N/c2nc3ccccc3n2C)c(Cl)c1 ZINC000004786142 181152695 /nfs/dbraw/zinc/15/26/95/181152695.db2.gz BEMFMAZSVDHBGL-FMQUCBEESA-N 0 0 313.792 4.708 50 10 DJCARN CCCCN1C(=O)/C(=C\c2ccc(C(C)C)cc2)SC1=S ZINC000005503592 181250721 /nfs/dbraw/zinc/25/07/21/181250721.db2.gz CVBSXZAHANPRAU-RVDMUPIBSA-N 0 0 319.495 4.811 50 10 DJCARN COc1ccc(-c2cnc(SCc3cccc(C)c3)n2C)cc1 ZINC000007423492 181465504 /nfs/dbraw/zinc/46/55/04/181465504.db2.gz SRCKEASNRQAIGE-UHFFFAOYSA-N 0 0 324.449 4.696 50 10 DJCARN CCc1ccc(-c2ccc(C=C3SC(=O)NC3=S)o2)cc1 ZINC000012414280 181759528 /nfs/dbraw/zinc/75/95/28/181759528.db2.gz AIDYPHNPYKJVJC-ZROIWOOFSA-N 0 0 315.419 4.634 50 10 DJCARN O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2 ZINC000013381886 181847179 /nfs/dbraw/zinc/84/71/79/181847179.db2.gz FNETYLTWTZNIJX-VFVRVIDISA-N 0 0 310.328 4.560 50 10 DJCARN CCN(CC)c1ccc(/C=C2/C=C(c3ccccc3)OC2=O)cc1 ZINC000015722619 182013791 /nfs/dbraw/zinc/01/37/91/182013791.db2.gz RULSUMWOFMEZBE-JXAWBTAJSA-N 0 0 319.404 4.514 50 10 DJCARN Cc1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)s1 ZINC000001150516 563277680 /nfs/dbraw/zinc/27/76/80/563277680.db2.gz LIWPJMQILZCVGU-UKTHLTGXSA-N 0 0 323.508 4.590 50 10 DJCARN Cc1cc(C=O)c(C)n1-c1cc(C(F)(F)F)ccc1Cl ZINC000002584089 563310440 /nfs/dbraw/zinc/31/04/40/563310440.db2.gz LSPYILGYUXGISH-UHFFFAOYSA-N 0 0 301.695 4.579 50 10 DJCARN CCCC(=O)N[C@H](c1ccccc1)c1c(O)ccc2ccccc21 ZINC000000298119 563237280 /nfs/dbraw/zinc/23/72/80/563237280.db2.gz QNSRETRZMMMUCH-OAQYLSRUSA-N 0 0 319.404 4.551 50 10 DJCARN Oc1ccc(NCc2ccc(OCc3cccs3)cc2)cc1 ZINC000000359751 563244274 /nfs/dbraw/zinc/24/42/74/563244274.db2.gz ZVBTXDMDRRQMLM-UHFFFAOYSA-N 0 0 311.406 4.645 50 10 DJCARN Cc1nc(N)sc1-c1csc(Nc2cc(C)ccc2C)n1 ZINC000001123018 563277769 /nfs/dbraw/zinc/27/77/69/563277769.db2.gz UPLWGTOIWAJRQU-UHFFFAOYSA-N 0 0 316.455 4.518 50 10 DJCARN O=C(Nc1ccc(Cl)c(Cl)c1)C(=S)Cc1ccccc1 ZINC000008730079 563350001 /nfs/dbraw/zinc/35/00/01/563350001.db2.gz FTUPCPTWAJCIFE-UHFFFAOYSA-N 0 0 324.232 4.545 50 10 DJCARN Oc1ccc(-c2csc(-c3cccc(Cl)c3)n2)cc1O ZINC000012804963 563374086 /nfs/dbraw/zinc/37/40/86/563374086.db2.gz LSJUEONHLAHATN-UHFFFAOYSA-N 0 0 303.770 4.542 50 10 DJCARN CCCCCCn1c2ccccc2nc1NCc1ccccc1O ZINC000013552070 563383359 /nfs/dbraw/zinc/38/33/59/563383359.db2.gz HDVIDRBAWRNKMC-UHFFFAOYSA-N 0 0 323.440 4.934 50 10 DJCARN [O-]c1c(Cl)cc(Cl)cc1[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000032801382 563396013 /nfs/dbraw/zinc/39/60/13/563396013.db2.gz FSVHXEZIOSQDFI-INIZCTEOSA-N 0 0 322.235 4.884 50 10 DJCARN O=[N+]([O-])c1cccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@@H]32)c1 ZINC000014165859 563396996 /nfs/dbraw/zinc/39/69/96/563396996.db2.gz UVVRESXMEXLVFM-KEYYUXOJSA-N 0 0 310.328 4.560 50 10 DJCARN Cc1cc(C(=O)C(Cl)(Cl)Cl)c(C)n1-c1ccccc1 ZINC000003200322 563589602 /nfs/dbraw/zinc/58/96/02/563589602.db2.gz YQPLECAVMKNVPA-UHFFFAOYSA-N 0 0 316.615 4.647 50 10 DJCARN Oc1ccc(NCc2ccccc2OCc2ccccc2F)cc1 ZINC000000359736 563590150 /nfs/dbraw/zinc/59/01/50/563590150.db2.gz VFNQQDMMYMYSLD-UHFFFAOYSA-N 0 0 323.367 4.722 50 10 aggregator DJCARN CCn1nccc1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000101342090 563655362 /nfs/dbraw/zinc/65/53/62/563655362.db2.gz RJOVZBGIMYTFRK-QURGRASLSA-N 0 0 319.368 4.571 50 10 DJCARN O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(F)cc3[C@@H]3C=CC[C@H]32)cc1 ZINC000101638841 563843207 /nfs/dbraw/zinc/84/32/07/563843207.db2.gz SRAGURHNAIESFY-RKVPGOIHSA-N 0 0 310.328 4.560 50 10 DJCARN CCc1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1 ZINC000002464951 563914620 /nfs/dbraw/zinc/91/46/20/563914620.db2.gz VPAKCAAWYQQFFA-UHFFFAOYSA-N 0 0 307.441 4.966 50 10 DJCARN C[C@H](NC(=O)Nc1ccccc1)c1ccc(N2CCCCC2)cc1 ZINC000072119262 191038965 /nfs/dbraw/zinc/03/89/65/191038965.db2.gz JNNPHBSQHIZBNI-INIZCTEOSA-N 0 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