smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(C)c2nc(-c3cccs3)cc(C([O-])=C(C#N)c3nc4ccccc4o3)c12 ZINC000040156541 527683023 /nfs/dbraw/zinc/68/30/23/527683023.db2.gz OGCDCEBLBAHEKA-CQSZACIVSA-N -1 0 413.462 4.637 50 30 HJEARM CC/N=C1\S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)N1CC ZINC000004503521 557560887 /nfs/dbraw/zinc/56/08/87/557560887.db2.gz OCUGHVWBRCEHKT-JSDDMWTDSA-N -1 0 404.875 4.610 50 30 HJEARM Cc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1N1CCCC1 ZINC000004950410 557616397 /nfs/dbraw/zinc/61/63/97/557616397.db2.gz JKPLJRKURYRUHE-RLYGRLLTSA-N -1 0 421.522 4.527 50 30 HJEARM O=C1N/C(=N\c2ccccc2)S/C1=C/c1cc(Br)cc(Cl)c1[O-] ZINC000005201246 557639787 /nfs/dbraw/zinc/63/97/87/557639787.db2.gz SOXPHOKNVXFKFW-NTUHNPAUSA-N -1 0 409.692 4.700 50 30 HJEARM CCOc1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(OC(C)C)c2)cc1OC ZINC000005900503 557679931 /nfs/dbraw/zinc/67/99/31/557679931.db2.gz VKJMVDROIKHLCX-LPYMAVHISA-N -1 0 412.515 4.684 50 30 HJEARM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000006015184 557684318 /nfs/dbraw/zinc/68/43/18/557684318.db2.gz PDURDPSDDRZRAO-SFHVURJKSA-N -1 0 423.469 4.584 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(F)cc2)no1 ZINC000013553058 558539891 /nfs/dbraw/zinc/53/98/91/558539891.db2.gz XWLBXPFPILLSRN-HXUWFJFHSA-N -1 0 418.380 4.651 50 30 HJEARM C=CCc1cccc(/C=N/c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1O ZINC000016920327 558809209 /nfs/dbraw/zinc/80/92/09/558809209.db2.gz JRMRBHYADZUYPM-LFVJCYFKSA-N -1 0 406.507 4.981 50 30 HJEARM Cc1[n-]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000101461027 559146986 /nfs/dbraw/zinc/14/69/86/559146986.db2.gz GAGHFRIDUMQZOT-NRFANRHFSA-N -1 0 411.490 4.805 50 30 HJEARM CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2)CC1 ZINC000100025062 560723687 /nfs/dbraw/zinc/72/36/87/560723687.db2.gz NCANYDVVBAFZSH-ZVHZXABRSA-N -1 0 420.340 4.898 50 30 HJEARM CCc1ccccc1N=Nc1c(=O)n(-c2ccccc2C)[n-]c1-c1ccc(OC)cc1 ZINC000018192726 560782149 /nfs/dbraw/zinc/78/21/49/560782149.db2.gz BHDQXWCLJAMIRR-SOYKGTTHSA-N -1 0 412.493 4.785 50 30 HJEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccco3)sc2c1 ZINC000102803367 560826510 /nfs/dbraw/zinc/82/65/10/560826510.db2.gz VQLAVEZRTRLSMZ-SELCWUDQSA-N -1 0 420.446 4.671 50 30 HJEARM COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000102801502 560828587 /nfs/dbraw/zinc/82/85/87/560828587.db2.gz BOWPPDMDZVRKQE-JBCNATCCSA-N -1 0 419.864 4.975 50 30 HJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102801255 560828625 /nfs/dbraw/zinc/82/86/25/560828625.db2.gz SJGJWMNQNQFHOJ-GROYHEBESA-N -1 0 410.882 4.731 50 30 HJEARM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Cl)cc2)n1 ZINC000102931022 560835473 /nfs/dbraw/zinc/83/54/73/560835473.db2.gz GVFDWYLCZCJLEU-SELCWUDQSA-N -1 0 410.882 4.731 50 30 HJEARM Cc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)o1 ZINC000000796065 568481394 /nfs/dbraw/zinc/48/13/94/568481394.db2.gz ONXQWSOZKQQZHI-GOSISDBHSA-N -1 0 420.446 4.882 50 30 HJEARM COc1ccc(Br)cc1/C=N/c1cc(Br)ccc1C(=O)[O-] ZINC000003085278 568854544 /nfs/dbraw/zinc/85/45/44/568854544.db2.gz RVEFJUDWLUADLI-QGMBQPNBSA-N -1 0 413.065 4.669 50 30 HJEARM CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)[O-])n2)cc1 ZINC000003652510 568922627 /nfs/dbraw/zinc/92/26/27/568922627.db2.gz BIEKTMXRMNPWKZ-UHFFFAOYSA-N -1 0 410.417 4.995 50 30 HJEARM C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)cc1 ZINC000015107113 569004480 /nfs/dbraw/zinc/00/44/80/569004480.db2.gz VPZMVNFYURDINB-QGZVFWFLSA-N -1 0 403.459 4.599 50 30 HJEARM CCCCCCCCCCCCCCCC(=O)OC[C@H](O)C1=C([O-])C(O)C(=O)O1 ZINC000100047718 569010019 /nfs/dbraw/zinc/01/00/19/569010019.db2.gz NULLRXHRYOXSEW-LAUBAEHRSA-N -1 0 414.539 4.625 50 30 in-vitro HJEARM Cc1cc([O-])c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(=O)o1 ZINC000016407450 569041276 /nfs/dbraw/zinc/04/12/76/569041276.db2.gz ADZPURGOVMXJQT-FMIVXFBMSA-N -1 0 416.408 4.542 50 30 HJEARM COc1cc([O-])c(C(=O)/C=C\c2ccc(OC)c(OCc3ccccc3)c2)c(OC)c1 ZINC000017193951 569276527 /nfs/dbraw/zinc/27/65/27/569276527.db2.gz NXHJAZOWUGWKMU-LUAWRHEFSA-N -1 0 420.461 4.893 50 30 HJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(C)cc4C)c3=O)n2)cc1 ZINC000252462625 569286996 /nfs/dbraw/zinc/28/69/96/569286996.db2.gz UWNAJXBPVURRMC-UHFFFAOYSA-N -1 0 419.510 4.626 50 30 HJEARM CN1C(=O)/C(=C/c2cc(Cl)c([O-])c(Cl)c2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252612038 569300440 /nfs/dbraw/zinc/30/04/40/569300440.db2.gz IPHRWXNUSZEWPF-FIZBDXDJSA-N -1 0 423.277 4.631 50 30 HJEARM Cc1nc2ccc(N=Nc3c(=O)n(-c4ccccc4)[n-]c3-c3ccccc3)cc2s1 ZINC000252616844 569301511 /nfs/dbraw/zinc/30/15/11/569301511.db2.gz KGSGGTFLRPCXLD-UHFFFAOYSA-N -1 0 411.490 4.824 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2cccs2)no1 ZINC000008996866 571209083 /nfs/dbraw/zinc/20/90/83/571209083.db2.gz ZOHVEKOXIHPTKD-SFHVURJKSA-N -1 0 406.419 4.574 50 30 HJEARM Cc1cc(C(=O)CSc2[n-]c(=O)cc(C)c2C#N)c(C)n1CCC1=CCCCC1 ZINC000010109513 571295173 /nfs/dbraw/zinc/29/51/73/571295173.db2.gz YVMCDCKJSDSYBR-UHFFFAOYSA-N -1 0 409.555 4.839 50 30 HJEARM C=CCOc1ccc(/C=C\c2nc3ccccc3c(=O)n2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000096845455 519017314 /nfs/dbraw/zinc/01/73/14/519017314.db2.gz IVWJPZOJCSQQNH-SXGWCWSVSA-N -1 0 424.456 4.819 50 30 HJEARM COc1ccc(OC)c(/N=C/c2cc(Br)cc(Br)c2[O-])c1 ZINC000001107564 557180840 /nfs/dbraw/zinc/18/08/40/557180840.db2.gz LROCBVLCQOXGHD-QGMBQPNBSA-N -1 0 415.081 4.685 50 30 HJEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccco2)ccc1OCc1ccccc1 ZINC000001252489 557251812 /nfs/dbraw/zinc/25/18/12/557251812.db2.gz GWTPHLNSOCFBRA-LPYMAVHISA-N -1 0 406.467 4.670 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)no1 ZINC000004014548 557505029 /nfs/dbraw/zinc/50/50/29/557505029.db2.gz MSFQDBGUEJNJAY-SFHVURJKSA-N -1 0 412.804 4.558 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2F)sc1C ZINC000004312430 557539593 /nfs/dbraw/zinc/53/95/93/557539593.db2.gz IXGUQNVMEUTKMJ-INIZCTEOSA-N -1 0 414.483 4.743 50 30 HJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(C)cc4C)c3=O)n2)cc1 ZINC000012447051 558414607 /nfs/dbraw/zinc/41/46/07/558414607.db2.gz UWNAJXBPVURRMC-LKUDQCMESA-N -1 0 419.510 4.626 50 30 HJEARM O=c1c(N=Nc2ccccc2Br)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100005942 559128536 /nfs/dbraw/zinc/12/85/36/559128536.db2.gz LHGROWSPLMMVDV-HIXSDJFHSA-N -1 0 419.282 4.668 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000100006182 559128547 /nfs/dbraw/zinc/12/85/47/559128547.db2.gz PNDYBHBJLRGCNV-SFTDATJTSA-N -1 0 411.490 4.596 50 30 HJEARM O=C([O-])[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)C(=Nc2ccc(Cl)cc2)S1 ZINC000252625848 559278605 /nfs/dbraw/zinc/27/86/05/559278605.db2.gz QQIALRQLECRQND-HNNXBMFYSA-N -1 0 409.294 4.600 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1cc2ccccc2o1 ZINC000102709490 560820947 /nfs/dbraw/zinc/82/09/47/560820947.db2.gz XFVAIDARCDJGSR-SELCWUDQSA-N -1 0 420.421 4.655 50 30 HJEARM Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)cc2)cc1Cl ZINC000102802959 560826352 /nfs/dbraw/zinc/82/63/52/560826352.db2.gz CXCPAPZMXWLCGK-JBCNATCCSA-N -1 0 419.864 4.980 50 30 HJEARM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccco3)nc2c(C)c1 ZINC000000796076 568481430 /nfs/dbraw/zinc/48/14/30/568481430.db2.gz QZKLPHAJWZMAKN-SFHVURJKSA-N -1 0 420.446 4.882 50 30 HJEARM CN(C)c1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])ccc4[O-])ccc3o2)cc1 ZINC000000826375 568499153 /nfs/dbraw/zinc/49/91/53/568499153.db2.gz QUISVBWHVNEDPJ-YDZHTSKRSA-N -1 0 402.410 4.925 50 30 HJEARM O=C([N-]/C(=N\c1ccccc1)C(Cl)(Cl)Cl)NC(=O)c1ccc(Cl)cc1 ZINC000012414142 568716955 /nfs/dbraw/zinc/71/69/55/568716955.db2.gz ZTFLPRRCSCHNEG-UHFFFAOYSA-N -1 0 419.095 4.880 50 30 HJEARM CCc1n[n-]c(=S)n1N=Cc1cccc(OCc2ccc(Br)cc2)c1 ZINC000000959129 568758261 /nfs/dbraw/zinc/75/82/61/568758261.db2.gz HAXRPMZGUAJMHS-RGVLZGJSSA-N -1 0 417.332 4.727 50 30 HJEARM CCN(CC)c1ccc(/C=N/c2sc3c(c2C(=O)OC)CC[C@H](C)C3)c(O)c1 ZINC000002736718 568805544 /nfs/dbraw/zinc/80/55/44/568805544.db2.gz JWPKYLUMORLXQF-WQEJZQBCSA-N -1 0 400.544 4.962 50 30 HJEARM C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)cc1 ZINC000015107117 569004517 /nfs/dbraw/zinc/00/45/17/569004517.db2.gz VPZMVNFYURDINB-KRWDZBQOSA-N -1 0 403.459 4.599 50 30 HJEARM Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)c1 ZINC000015859814 569015367 /nfs/dbraw/zinc/01/53/67/569015367.db2.gz LYJLMCLZZXPRFV-UHFFFAOYSA-N -1 0 424.913 4.722 50 30 HJEARM CN(C)c1ccc(/C=N/c2ccccc2NC(=O)[C@@H]2CC[C@](C)(C(=O)[O-])C2(C)C)cc1 ZINC000006515120 569062553 /nfs/dbraw/zinc/06/25/53/569062553.db2.gz JUZYWGKZTHKIAO-GGSGEEBMSA-N -1 0 421.541 4.969 50 30 HJEARM C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(C)cc2)cc1 ZINC000064795992 569096361 /nfs/dbraw/zinc/09/63/61/569096361.db2.gz YIBWKJXPTHMZNS-SFHVURJKSA-N -1 0 417.486 4.908 50 30 HJEARM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])sc2C1 ZINC000239235246 569231731 /nfs/dbraw/zinc/23/17/31/569231731.db2.gz VQOQZXAILINBCF-FVQBIDKESA-N -1 0 402.560 4.990 50 30 HJEARM CCCOc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008895201 571143393 /nfs/dbraw/zinc/14/33/93/571143393.db2.gz SIZGTNZGZGCCBK-LJQANCHMSA-N -1 0 424.478 4.616 50 30 HJEARM CC/N=C1/S/C(=C/c2ccc(-c3ccc(Cl)cc3C(=O)[O-])o2)C(=O)N1CC ZINC000100251489 520203599 /nfs/dbraw/zinc/20/35/99/520203599.db2.gz SAWWJFNYJDEADG-OZZFTROTSA-N -1 0 404.875 4.610 50 30 HJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc(C)cc2)cc1 ZINC000019831033 526021756 /nfs/dbraw/zinc/02/17/56/526021756.db2.gz IOLVOCKLZKDXGB-QFIPXVFZSA-N -1 0 421.493 4.527 50 30 HJEARM Cc1nc(COc2ccc(/C=C/C(=O)c3ccc(O[C@@H](C)C(=O)[O-])cc3)cc2)cs1 ZINC000039982751 526906069 /nfs/dbraw/zinc/90/60/69/526906069.db2.gz BAVLGYPDHNNOPQ-LYOQKUPSSA-N -1 0 423.490 4.779 50 30 HJEARM O=c1c(N=Nc2cccc(C(F)(F)F)c2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100408110 526947718 /nfs/dbraw/zinc/94/77/18/526947718.db2.gz QUTIAAXRFHMZFS-NHFJDJAPSA-N -1 0 408.383 4.924 50 30 HJEARM O=C1C(=O)N(c2cccnc2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc(Cl)cc1 ZINC000005061386 557632825 /nfs/dbraw/zinc/63/28/25/557632825.db2.gz SKSFSPUSFBIRNC-IBGZPJMESA-N -1 0 408.816 4.657 50 30 HJEARM Cc1ccc(/N=C2/NC(=O)/C(=C\c3cccn3-c3cccc(C(=O)[O-])c3)S2)cc1C ZINC000005784309 557674400 /nfs/dbraw/zinc/67/44/00/557674400.db2.gz QSWGNXLABLKGBE-DEDYPNTBSA-N -1 0 417.490 4.684 50 30 HJEARM Cc1cccc(/N=C2/NC(=O)/C(=C\c3cccn3-c3cccc(C(=O)[O-])c3)S2)c1C ZINC000006276279 557697633 /nfs/dbraw/zinc/69/76/33/557697633.db2.gz JDMYZYNIOWMSGW-DEDYPNTBSA-N -1 0 417.490 4.684 50 30 HJEARM CC1(C)CC(=O)C(C(c2ccc(C(=O)[O-])cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000004666873 558877879 /nfs/dbraw/zinc/87/78/79/558877879.db2.gz RRJWPRLYLDEUSM-UHFFFAOYSA-N -1 0 412.482 4.871 50 30 HJEARM Cc1ccc(/N=C2/NC(=O)/C(=C/c3cccn3-c3ccc(C(=O)[O-])cc3)S2)cc1C ZINC000004711874 558917565 /nfs/dbraw/zinc/91/75/65/558917565.db2.gz YFJHCQUJOBLQJL-MOSHPQCFSA-N -1 0 417.490 4.684 50 30 HJEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4ccccc4[nH]3)cc2)c1[O-] ZINC000004712881 558918036 /nfs/dbraw/zinc/91/80/36/558918036.db2.gz XXSTYGKOHKACHT-YDZHTSKRSA-N -1 0 402.410 4.993 50 30 HJEARM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])sc2C1 ZINC000005198018 559292053 /nfs/dbraw/zinc/29/20/53/559292053.db2.gz AORQVCVHMJZNIX-KBMXLJTQSA-N -1 0 400.544 4.766 50 30 HJEARM Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@H](c1ccsc1)C1=C(CCCC1=O)N2 ZINC000018199204 560783725 /nfs/dbraw/zinc/78/37/25/560783725.db2.gz WDKPGNZPNLXBTO-IBGZPJMESA-N -1 0 405.479 4.505 50 30 HJEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccs2)s1 ZINC000013733142 560827755 /nfs/dbraw/zinc/82/77/55/560827755.db2.gz ZEEAZBFEJROLCQ-CYBMUJFWSA-N -1 0 417.537 4.567 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2Cl)C1=C([O-])c1ccc(F)cc1 ZINC000000934475 568751716 /nfs/dbraw/zinc/75/17/16/568751716.db2.gz IYDDBJKZYXJJKD-INIZCTEOSA-N -1 0 414.845 4.719 50 30 HJEARM Cc1[n-]n(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(=O)c1C=NC1CCCCC1 ZINC000003140700 568858190 /nfs/dbraw/zinc/85/81/90/568858190.db2.gz RLDODDKHQDQCBB-IOXBOXJCSA-N -1 0 423.332 4.801 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000001450319 568986110 /nfs/dbraw/zinc/98/61/10/568986110.db2.gz RGMICJJAZIOCGO-MRXNPFEDSA-N -1 0 419.220 4.666 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)no1 ZINC000006295265 569038187 /nfs/dbraw/zinc/03/81/87/569038187.db2.gz OMKJVMZZFXWPQO-SFHVURJKSA-N -1 0 412.804 4.558 50 30 HJEARM C[C@]1(C(=O)[O-])CC[C@@H]2[C@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@H]1/C=C1/Nc2ccccc2C1=O ZINC000252428106 569057861 /nfs/dbraw/zinc/05/78/61/569057861.db2.gz QAIZIZYZPQNNFS-FSBNZJLASA-N -1 0 423.553 4.873 50 30 HJEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(Br)cc2)c1 ZINC000005900775 569072064 /nfs/dbraw/zinc/07/20/64/569072064.db2.gz ORQOTHVAVFBHOA-YBFXNURJSA-N -1 0 403.305 4.651 50 30 HJEARM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(Cl)cc2)n1 ZINC000006813373 569136836 /nfs/dbraw/zinc/13/68/36/569136836.db2.gz AXHQBIDRWJWHDU-GOSISDBHSA-N -1 0 410.882 4.888 50 30 HJEARM N#Cc1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(Cl)cc3)cs2)cc1Cl ZINC000170643623 569289139 /nfs/dbraw/zinc/28/91/39/569289139.db2.gz ZPGHQDSXFQQLAU-UHFFFAOYSA-N -1 0 410.307 4.789 50 30 HJEARM COc1cc(/C=C2\C[C@H](C)Cc3c2nc2ccccc2c3C(=O)[O-])ccc1OCC#N ZINC000006899707 521967076 /nfs/dbraw/zinc/96/70/76/521967076.db2.gz ZQIPWMPBDJSRPM-XOAFGZPJSA-N -1 0 414.461 4.967 50 30 HJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000017123619 526020954 /nfs/dbraw/zinc/02/09/54/526020954.db2.gz JGARBDNWGBLAHY-JOCHJYFZSA-N -1 0 421.493 4.562 50 30 HJEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1OCc1ccccc1 ZINC000001475877 557269711 /nfs/dbraw/zinc/26/97/11/557269711.db2.gz DLXMXTYXSDFJGS-LPYMAVHISA-N -1 0 406.467 4.670 50 30 HJEARM O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)c([O-])c([N+](=O)[O-])c1 ZINC000003162516 557452009 /nfs/dbraw/zinc/45/20/09/557452009.db2.gz FRZMVOBTSGBISU-SRZZPIQSSA-N -1 0 404.338 4.767 50 30 HJEARM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N\N=C2c3ccccc3-c3ccccc32)c1 ZINC000013739046 558589028 /nfs/dbraw/zinc/58/90/28/558589028.db2.gz NKADFBNVWJETED-JJFYIABZSA-N -1 0 422.238 4.915 50 30 HJEARM Cc1ccc2c(c1)s/c(=N\N=C\c1cc([N+](=O)[O-])ccc1[O-])n2Cc1ccccc1 ZINC000013939835 558603973 /nfs/dbraw/zinc/60/39/73/558603973.db2.gz WLKQGIPITQHSBN-KRLZMICPSA-N -1 0 418.478 4.608 50 30 HJEARM CN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N/c1ccc(Cl)c(C(=O)[O-])c1 ZINC000100260974 559133450 /nfs/dbraw/zinc/13/34/50/559133450.db2.gz PUITXMXQJSWYSR-IRNZGAOUSA-N -1 0 407.278 4.925 50 30 HJEARM O=C(C(/C=N/[O-])=NNc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1 ZINC000100467982 559204197 /nfs/dbraw/zinc/20/41/97/559204197.db2.gz VABWLJMGRPEJSW-XFGNKMNKSA-N -1 0 414.181 4.579 50 30 HJEARM CC(C)COc1ccc(C=Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000252608177 559278635 /nfs/dbraw/zinc/27/86/35/559278635.db2.gz HHWAJEIOHLQOCA-UHFFFAOYSA-N -1 0 409.511 4.668 50 30 HJEARM CCOc1cc(/C=C2/CCOc3ccc(F)cc3C2=O)cc(Br)c1O ZINC000098004195 560759158 /nfs/dbraw/zinc/75/91/58/560759158.db2.gz GVBCGLAXMXDUFY-GHXNOFRVSA-N -1 0 407.235 4.741 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc(Cl)cc1 ZINC000102862242 560832151 /nfs/dbraw/zinc/83/21/51/560832151.db2.gz ATEJRBGDKLYETP-UYTDBDHRSA-N -1 0 414.845 4.562 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccco2)sc1C ZINC000102862817 560832326 /nfs/dbraw/zinc/83/23/26/560832326.db2.gz OJNBPISZWHMADB-IBOXJLQUSA-N -1 0 414.870 4.633 50 30 HJEARM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccco3)nc2c(C)c1 ZINC000000796077 568481352 /nfs/dbraw/zinc/48/13/52/568481352.db2.gz QZKLPHAJWZMAKN-GOSISDBHSA-N -1 0 420.446 4.882 50 30 HJEARM N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(-c2ccc(Cl)cc2Cl)c1=O ZINC000003251458 568867853 /nfs/dbraw/zinc/86/78/53/568867853.db2.gz KKOPGFRXVXVPPZ-UHFFFAOYSA-N -1 0 419.651 4.606 50 30 HJEARM Cc1cccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)c1C ZINC000015859808 569015365 /nfs/dbraw/zinc/01/53/65/569015365.db2.gz KHMZWRDNLXANEN-UHFFFAOYSA-N -1 0 424.913 4.722 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2F)no1 ZINC000006295262 569038208 /nfs/dbraw/zinc/03/82/08/569038208.db2.gz OMKJVMZZFXWPQO-GOSISDBHSA-N -1 0 412.804 4.558 50 30 HJEARM C[C@]1(C(=O)[O-])CC[C@@H]2[C@H](CC[C@H]3C[C@H](O)CC[C@]23C)[C@H]1/C=C1/Nc2ccccc2C1=O ZINC000252428107 569057851 /nfs/dbraw/zinc/05/78/51/569057851.db2.gz QAIZIZYZPQNNFS-NJXPVJTQSA-N -1 0 423.553 4.873 50 30 HJEARM CCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2nc3ccccc3[nH]2)c1=O ZINC000002319267 569374577 /nfs/dbraw/zinc/37/45/77/569374577.db2.gz NFVWAGHLFXDHCU-UHFFFAOYSA-N -1 0 418.497 4.806 50 30 HJEARM Cc1csc(C(C#N)=C([O-])c2cc(-c3ccccc3)c(N3CCOCC3)s2)n1 ZINC000040089619 571159746 /nfs/dbraw/zinc/15/97/46/571159746.db2.gz BZRDMPSRKYANPK-KRWDZBQOSA-N -1 0 409.536 4.507 50 30 HJEARM COc1ccc(-c2nc(SCc3ccc(Cl)cc3Cl)[n-]c(=O)c2C#N)cc1 ZINC000009747611 571284073 /nfs/dbraw/zinc/28/40/73/571284073.db2.gz KUZKCYHMXIBKDV-UHFFFAOYSA-N -1 0 418.305 4.916 50 30 HJEARM COc1cc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)[O-])ccc1OCC#N ZINC000033472625 521949216 /nfs/dbraw/zinc/94/92/16/521949216.db2.gz LCDIUQNUTZFVND-SSZFMOIBSA-N -1 0 400.434 4.721 50 30 HJEARM FC(F)c1n[n-]c(=S)n1N=Cc1ccc(COc2cc(Cl)ccc2Cl)o1 ZINC000036611085 526269948 /nfs/dbraw/zinc/26/99/48/526269948.db2.gz AITQYKUJAXEOQL-CGOBSMCZSA-N -1 0 419.240 4.865 50 30 HJEARM Cc1csc(C(C#N)=C([O-])C=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)n1 ZINC000040150547 526400683 /nfs/dbraw/zinc/40/06/83/526400683.db2.gz BJHTYGGOHOYWSL-WAVCKPEOSA-N -1 0 400.866 4.628 50 30 HJEARM CCCN(CCC)c1ccc(C=[NH+][N-]c2nnc3c4cc(C)ccc4nc-3[n-]2)cc1 ZINC000004601054 557571376 /nfs/dbraw/zinc/57/13/76/557571376.db2.gz JTOLTIHLMUDPFF-BUVRLJJBSA-N -1 0 401.518 4.887 50 30 HJEARM O=C1C(=O)N(c2cccnc2)[C@H](c2ccccc2F)C1=C([O-])c1ccc(Cl)cc1 ZINC000005061385 557632855 /nfs/dbraw/zinc/63/28/55/557632855.db2.gz SKSFSPUSFBIRNC-LJQANCHMSA-N -1 0 408.816 4.657 50 30 HJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccccc2Cl)cc1 ZINC000009763867 557849599 /nfs/dbraw/zinc/84/95/99/557849599.db2.gz ZCWXPIKEJCRJOU-QGZVFWFLSA-N -1 0 410.882 4.888 50 30 HJEARM C=CCc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2Br)c1O ZINC000016971338 558810755 /nfs/dbraw/zinc/81/07/55/558810755.db2.gz VQZWEZVBWHTROM-RGVLZGJSSA-N -1 0 415.316 4.686 50 30 HJEARM C=CCOc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000023260521 559073376 /nfs/dbraw/zinc/07/33/76/559073376.db2.gz IVWJPZOJCSQQNH-CXUHLZMHSA-N -1 0 424.456 4.819 50 30 HJEARM CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC(=O)C(O)=C1[O-] ZINC000100228754 559132589 /nfs/dbraw/zinc/13/25/89/559132589.db2.gz QAQJMLQRFWZOBN-UTKZUKDTSA-N -1 0 414.539 4.625 50 30 endogenous,in-man HJEARM COc1ccc(-n2c(-c3ccccc3)c(C#N)c([O-])c(Cc3ccccc3)c2=O)cc1 ZINC000005432984 560587133 /nfs/dbraw/zinc/58/71/33/560587133.db2.gz DOHKEAUUQUIJGE-UHFFFAOYSA-N -1 0 408.457 4.681 50 30 HJEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(Oc2ccccc2)cc1 ZINC000101380921 560793775 /nfs/dbraw/zinc/79/37/75/560793775.db2.gz BMFRIZWOGNNMEF-DARPEHSRSA-N -1 0 415.409 4.578 50 30 HJEARM O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102589292 560817348 /nfs/dbraw/zinc/81/73/48/560817348.db2.gz YLRLPDHIXNSVSU-LFVOPCPISA-N -1 0 411.816 4.694 50 30 HJEARM COC(=O)C1=C(Nc2ccccc2Cl)SC(=Cc2ccc(C)cc2O)C1=O ZINC000103327317 560840898 /nfs/dbraw/zinc/84/08/98/560840898.db2.gz GDYVWJSECDVXSL-MHWRWJLKSA-N -1 0 401.871 4.508 50 30 HJEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(C)c2)cc1Br ZINC000006174184 560861309 /nfs/dbraw/zinc/86/13/09/560861309.db2.gz OCVILEYZSRWINS-VXLYETTFSA-N -1 0 403.305 4.569 50 30 HJEARM N#Cc1c(=O)[n-]c(SCC(=O)c2c[nH]c3ccccc32)nc1-c1ccc(Cl)cc1 ZINC000028616556 568796070 /nfs/dbraw/zinc/79/60/70/568796070.db2.gz YUKUXHWQZQOHAF-UHFFFAOYSA-N -1 0 420.881 4.831 50 30 HJEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(Br)c2)cc1 ZINC000005900445 568828776 /nfs/dbraw/zinc/82/87/76/568828776.db2.gz JUMBASLCLSQQJZ-YBFXNURJSA-N -1 0 403.305 4.651 50 30 HJEARM Cc1nn(-c2ccc(C)cc2)c2c1[C@H](c1ccc(C(=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000012348384 569381700 /nfs/dbraw/zinc/38/17/00/569381700.db2.gz KIHZBXWVQJWULW-QFIPXVFZSA-N -1 0 413.477 4.752 50 30 HJEARM COc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1OCc1cnc(Cl)s1 ZINC000008873067 569390732 /nfs/dbraw/zinc/39/07/32/569390732.db2.gz PRHQNEQVDQLMFR-LSFURLLWSA-N -1 0 417.874 4.528 50 30 HJEARM Cc1nc(-c2ccccc2)sc1C([O-])=C1[C@@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N ZINC000012953801 569405236 /nfs/dbraw/zinc/40/52/36/569405236.db2.gz ITWHASFVDJHMHL-QZTJIDSGSA-N -1 0 414.446 4.657 50 30 HJEARM CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)[O-])cc1 ZINC000000854413 557102163 /nfs/dbraw/zinc/10/21/63/557102163.db2.gz QQWDJRVJXPOQNK-UHFFFAOYSA-N -1 0 424.493 4.550 50 30 HJEARM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000001305096 557254634 /nfs/dbraw/zinc/25/46/34/557254634.db2.gz UHCONLRSHXQHRS-FQEVSTJZSA-N -1 0 409.442 4.531 50 30 HJEARM O=C1C(=O)N(c2cccnc2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000005061720 557632849 /nfs/dbraw/zinc/63/28/49/557632849.db2.gz XHHGIDYTRMAACT-IBGZPJMESA-N -1 0 408.816 4.657 50 30 HJEARM COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1C(=O)[O-] ZINC000005091492 557634789 /nfs/dbraw/zinc/63/47/89/557634789.db2.gz CBKFLQLORROFPL-UHFFFAOYSA-N -1 0 424.493 4.794 50 30 HJEARM O=C1C(=O)N(c2cccnc2)[C@@H](c2cccc(F)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000005446485 557654232 /nfs/dbraw/zinc/65/42/32/557654232.db2.gz HAIXRMUXEBJWAM-IBGZPJMESA-N -1 0 408.816 4.657 50 30 HJEARM Cc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)S2)c1 ZINC000005705371 557669485 /nfs/dbraw/zinc/66/94/85/557669485.db2.gz AYCJUCLNSTWANL-UNOMPAQXSA-N -1 0 404.447 4.845 50 30 HJEARM COc1cccc(OC)c1/C([O-])=N/c1c(=O)oc2ccccc2c1NC1CCCC1 ZINC000020274538 558353352 /nfs/dbraw/zinc/35/33/52/558353352.db2.gz HLOHZNMFGBGVMS-UHFFFAOYSA-N -1 0 408.454 4.801 50 30 HJEARM Cc1c(C([O-])=C(C#N)c2ncc(C(F)(F)F)cc2Cl)cnn1-c1ccc(F)cc1 ZINC000058776418 558930102 /nfs/dbraw/zinc/93/01/02/558930102.db2.gz HDFQBWHMKSJLIU-AWEZNQCLSA-N -1 0 422.769 4.877 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc(C)c1 ZINC000100006196 559128551 /nfs/dbraw/zinc/12/85/51/559128551.db2.gz MJEURGRQANVWMZ-MOHJPFBDSA-N -1 0 409.902 4.963 50 30 HJEARM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])sc2C1 ZINC000005198012 559292034 /nfs/dbraw/zinc/29/20/34/559292034.db2.gz AORQVCVHMJZNIX-BMFZPTHFSA-N -1 0 400.544 4.766 50 30 HJEARM Cc1cccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)S2)c1 ZINC000005705373 560802925 /nfs/dbraw/zinc/80/29/25/560802925.db2.gz AYCJUCLNSTWANL-XDHOZWIPSA-N -1 0 404.447 4.845 50 30 HJEARM Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)n1 ZINC000102644331 560819741 /nfs/dbraw/zinc/81/97/41/560819741.db2.gz VSNSYRJWWUHPOF-YDJIHCHBSA-N -1 0 404.853 4.670 50 30 HJEARM Cc1cc(C)c(NC(=O)COC(=O)c2cccc3c2/C(=N/[O-])c2ccccc2-3)c(C)c1 ZINC000020344431 568599470 /nfs/dbraw/zinc/59/94/70/568599470.db2.gz IDSZVYZYWMNCHL-SOYKGTTHSA-N -1 0 414.461 4.614 50 30 HJEARM COc1ccc(-c2nc(SCc3c(F)cccc3Cl)[n-]c(=O)c2C#N)cc1 ZINC000054749242 569312126 /nfs/dbraw/zinc/31/21/26/569312126.db2.gz VIHKJCFUNYHDSW-UHFFFAOYSA-N -1 0 401.850 4.814 50 30 HJEARM CCCOc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008895194 571143251 /nfs/dbraw/zinc/14/32/51/571143251.db2.gz SSBHNEDDRBEJRW-LJQANCHMSA-N -1 0 424.478 4.616 50 30 HJEARM Cc1ccc(-c2nc(SCC(=O)Nc3cccc(Cl)c3C)[n-]c(=O)c2C#N)cc1 ZINC000009042098 571214929 /nfs/dbraw/zinc/21/49/29/571214929.db2.gz BXUMNCRXXIANBS-UHFFFAOYSA-N -1 0 424.913 4.722 50 30 HJEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2F)cc1 ZINC000009088045 571220109 /nfs/dbraw/zinc/22/01/09/571220109.db2.gz GSCYEBNSXFIZQL-KEBDBYFISA-N -1 0 421.295 4.790 50 30 HJEARM CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000097944576 519978276 /nfs/dbraw/zinc/97/82/76/519978276.db2.gz FATIFDFNPJKUBQ-UHFFFAOYSA-N -1 0 418.563 4.665 50 30 HJEARM COc1ccc(C(=O)/C=C\c2cccc(C(F)(F)F)c2)cc1CSCC(=O)[O-] ZINC000033499350 523543804 /nfs/dbraw/zinc/54/38/04/523543804.db2.gz NASUWHJLFXCGRG-ALCCZGGFSA-N -1 0 410.413 4.928 50 30 HJEARM O=c1c(N=Nc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)[n-]n1-c1ccccc1 ZINC000016735914 526947819 /nfs/dbraw/zinc/94/78/19/526947819.db2.gz FAORWSOXNCNWPR-YDZHTSKRSA-N -1 0 401.175 4.726 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000001088074 557176843 /nfs/dbraw/zinc/17/68/43/557176843.db2.gz PNDYBHBJLRGCNV-NHCUHLMSSA-N -1 0 411.490 4.596 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc(C)c1Cl ZINC000004656913 557576695 /nfs/dbraw/zinc/57/66/95/557576695.db2.gz NQNNFNHPFYKAOD-MOHJPFBDSA-N -1 0 409.902 4.963 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1cccc(Cl)c1 ZINC000005171099 557638672 /nfs/dbraw/zinc/63/86/72/557638672.db2.gz QBWWBOCAIZTVTJ-HKOYGPOVSA-N -1 0 409.902 4.963 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccco2)sc1C ZINC000009186720 557825371 /nfs/dbraw/zinc/82/53/71/557825371.db2.gz RUZSFIAAUQZQPJ-INIZCTEOSA-N -1 0 414.870 4.789 50 30 HJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000017138032 558823572 /nfs/dbraw/zinc/82/35/72/558823572.db2.gz RBBMBHXBFROTTH-KRWDZBQOSA-N -1 0 410.882 4.888 50 30 HJEARM O=C(c1cc(Cl)ccc1[O-])C1=CSc2nnc(-c3ccc(Cl)cc3)n2N=C1 ZINC000068712481 558864366 /nfs/dbraw/zinc/86/43/66/558864366.db2.gz JFHMOCSDUFIDIG-UHFFFAOYSA-N -1 0 417.277 4.664 50 30 HJEARM CCCC(=O)[N-]C(Nc1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F ZINC000098049054 559032739 /nfs/dbraw/zinc/03/27/39/559032739.db2.gz LWWLMKSUBRRKRO-UHFFFAOYSA-N -1 0 412.252 4.734 50 30 HJEARM COc1ccc(C=NNc2ccccc2C(=O)[O-])cc1COc1ccc(F)cc1F ZINC000004785469 559063504 /nfs/dbraw/zinc/06/35/04/559063504.db2.gz LOYQMJMHKXVDLF-BRJLIKDPSA-N -1 0 412.392 4.697 50 30 HJEARM CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000100240985 559186470 /nfs/dbraw/zinc/18/64/70/559186470.db2.gz LQFGPOWYEJAHEM-MOBKVPTQSA-N -1 0 417.436 4.851 50 30 HJEARM COc1cc(/C=C2/C[C@H](C)Cc3c2nc2ccccc2c3C(=O)[O-])ccc1OCC#N ZINC000096399882 568749023 /nfs/dbraw/zinc/74/90/23/568749023.db2.gz ZQIPWMPBDJSRPM-SUCHYCSPSA-N -1 0 414.461 4.967 50 30 HJEARM COc1ccc(-c2c(C)sc(NC(=O)[C@H]3CC(C)=C(C)C[C@H]3C(=O)[O-])c2C#N)cc1 ZINC000002789264 568808485 /nfs/dbraw/zinc/80/84/85/568808485.db2.gz BQOVXFMBMZTDNZ-ZWKOTPCHSA-N -1 0 424.522 4.990 50 30 HJEARM CC/N=C1/S/C(=C\c2ccc(-c3ccc(Cl)cc3C(=O)[O-])o2)C(=O)N1CC ZINC000005838896 568825266 /nfs/dbraw/zinc/82/52/66/568825266.db2.gz SAWWJFNYJDEADG-PMDYYOJLSA-N -1 0 404.875 4.610 50 30 HJEARM C=CCOc1c(Br)cc(CNc2ccc(C(=O)[O-])cc2)cc1OCC ZINC000004661524 568963852 /nfs/dbraw/zinc/96/38/52/568963852.db2.gz WOMXPGOMJNYREY-UHFFFAOYSA-N -1 0 406.276 4.723 50 30 HJEARM C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)cc1 ZINC000015082761 569004351 /nfs/dbraw/zinc/00/43/51/569004351.db2.gz DUOXJYWPUJWSAT-QGZVFWFLSA-N -1 0 421.449 4.739 50 30 HJEARM C#CCOc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)c1 ZINC000015082800 569004384 /nfs/dbraw/zinc/00/43/84/569004384.db2.gz BMFNDGADZNVIFU-KRWDZBQOSA-N -1 0 421.449 4.739 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc(C)c1 ZINC000006504168 569061688 /nfs/dbraw/zinc/06/16/88/569061688.db2.gz MJEURGRQANVWMZ-HKOYGPOVSA-N -1 0 409.902 4.963 50 30 HJEARM CCC[C@@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)[O-])sc2C1 ZINC000239119613 569230484 /nfs/dbraw/zinc/23/04/84/569230484.db2.gz IXYYTIRVSISIQX-DJIMGWMZSA-N -1 0 400.544 4.910 50 30 HJEARM COC(=O)c1nn(-c2ccccc2)c(Sc2cccc(C(F)(F)F)c2)c1/C=N/[O-] ZINC000008782044 571119196 /nfs/dbraw/zinc/11/91/96/571119196.db2.gz WRNPYKJAXRFSFF-FOKLQQMPSA-N -1 0 421.400 4.637 50 30 HJEARM CCCCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000009412593 571255979 /nfs/dbraw/zinc/25/59/79/571255979.db2.gz FHCKITZRNNDETB-FQEVSTJZSA-N -1 0 422.437 4.538 50 30 HJEARM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)o1 ZINC000022033187 522972335 /nfs/dbraw/zinc/97/23/35/522972335.db2.gz IGDSSRKZJYGVNL-UFFVCSGVSA-N -1 0 415.789 4.661 50 30 HJEARM COC(C)(C)C(=O)C(C(=CC(=O)c1ccccc1)C(C)(C)OC)=C([O-])c1ccccc1 ZINC000039707473 558822468 /nfs/dbraw/zinc/82/24/68/558822468.db2.gz SZTDQPLEAFDAOO-DBJZRZIFSA-N -1 0 422.521 4.714 50 30 HJEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccs2)s1 ZINC000013733139 558861182 /nfs/dbraw/zinc/86/11/82/558861182.db2.gz ZEEAZBFEJROLCQ-ZDUSSCGKSA-N -1 0 417.537 4.567 50 30 HJEARM O=[N+]([O-])c1cccc(/N=C/c2cc(Br)cc(Br)c2[O-])c1 ZINC000086040678 559058364 /nfs/dbraw/zinc/05/83/64/559058364.db2.gz STLNRTRPBCQCLO-FRKPEAEDSA-N -1 0 400.026 4.576 50 30 HJEARM O=C1c2ccccc2C(NS(=O)(=O)c2ccc(Cl)cc2)=CC1=Nc1ccccc1 ZINC000103321442 559155371 /nfs/dbraw/zinc/15/53/71/559155371.db2.gz CXJJHVTYOUEXOE-QQTULTPQSA-N -1 0 422.893 4.710 50 30 HJEARM Cc1nc2ccc(N=Nc3c(=O)n(-c4ccccc4)[n-]c3-c3ccccc3)cc2s1 ZINC000103723410 559156904 /nfs/dbraw/zinc/15/69/04/559156904.db2.gz KGSGGTFLRPCXLD-ROMGYVFFSA-N -1 0 411.490 4.824 50 30 HJEARM Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1 ZINC000004884904 559196761 /nfs/dbraw/zinc/19/67/61/559196761.db2.gz CFBKOHYRKVZHHE-UHFFFAOYSA-N -1 0 413.499 4.852 50 30 HJEARM CCOc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1OC(=O)c1ccccc1C ZINC000005217499 560543816 /nfs/dbraw/zinc/54/38/16/560543816.db2.gz FQNNAFOMUPWSSO-MFKUBSTISA-N -1 0 418.449 4.757 50 30 HJEARM O=c1c(N=Nc2ccc(Br)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000101075743 560770984 /nfs/dbraw/zinc/77/09/84/560770984.db2.gz KOOWSMUIUKBHGO-HIXSDJFHSA-N -1 0 419.282 4.668 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1cc2ccccc2o1 ZINC000102709486 560820922 /nfs/dbraw/zinc/82/09/22/560820922.db2.gz XFVAIDARCDJGSR-GHNGSUTGSA-N -1 0 420.421 4.655 50 30 HJEARM O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000102801497 560828610 /nfs/dbraw/zinc/82/86/10/560828610.db2.gz WEPMCFQEMARPTC-MRJHHRETSA-N -1 0 403.865 4.962 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2F)C1=C([O-])c1ccc(Cl)cc1 ZINC000102862241 560832165 /nfs/dbraw/zinc/83/21/65/560832165.db2.gz ATEJRBGDKLYETP-IBOXJLQUSA-N -1 0 414.845 4.562 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2F)sc1C ZINC000102878491 560833524 /nfs/dbraw/zinc/83/35/24/560833524.db2.gz IJTBUUYVTKOQMI-UYTDBDHRSA-N -1 0 414.483 4.587 50 30 HJEARM O=C1C(=O)N(Cc2ccco2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102887236 560834180 /nfs/dbraw/zinc/83/41/80/560834180.db2.gz ARDNTQJLPVQTNK-LFVOPCPISA-N -1 0 411.816 4.694 50 30 HJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000104105557 560848279 /nfs/dbraw/zinc/84/82/79/560848279.db2.gz QRAXTPHCONDCSB-JBCNATCCSA-N -1 0 414.417 4.530 50 30 HJEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccco3)sc2c1 ZINC000000796060 568481419 /nfs/dbraw/zinc/48/14/19/568481419.db2.gz JZTLDRUFUWDHHU-KRWDZBQOSA-N -1 0 406.419 4.574 50 30 HJEARM C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)SC1=S ZINC000002975120 568605680 /nfs/dbraw/zinc/60/56/80/568605680.db2.gz HKDQWCANOYDCNR-DHDCSXOGSA-N -1 0 405.884 4.685 50 30 HJEARM Cc1cc(C(=O)CSc2nc(-c3cccs3)c(C#N)c(=O)[n-]2)ccc1Cl ZINC000001043118 568764400 /nfs/dbraw/zinc/76/44/00/568764400.db2.gz SRKGVOUOXSXNFL-UHFFFAOYSA-N -1 0 401.900 4.719 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000001450318 568985986 /nfs/dbraw/zinc/98/59/86/568985986.db2.gz RGMICJJAZIOCGO-INIZCTEOSA-N -1 0 419.220 4.666 50 30 HJEARM C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)cc1 ZINC000015082763 569004456 /nfs/dbraw/zinc/00/44/56/569004456.db2.gz DUOXJYWPUJWSAT-KRWDZBQOSA-N -1 0 421.449 4.739 50 30 HJEARM COc1ccc(OCCSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000015859801 569015395 /nfs/dbraw/zinc/01/53/95/569015395.db2.gz FEUHIWRRFJBJPM-UHFFFAOYSA-N -1 0 413.886 4.554 50 30 HJEARM COc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCCC2)c1[O-] ZINC000001844931 569056530 /nfs/dbraw/zinc/05/65/30/569056530.db2.gz ZQYBGSFEXXRMQU-FOKLQQMPSA-N -1 0 409.364 4.679 50 30 HJEARM [O-]c1c(Br)cc(C=Nc2cccc3ncccc23)c(O)c1Br ZINC000252628740 569311314 /nfs/dbraw/zinc/31/13/14/569311314.db2.gz SWROMHAJYKSTGV-UHFFFAOYSA-N -1 0 422.076 4.922 50 30 HJEARM CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1[O-] ZINC000252637873 569317494 /nfs/dbraw/zinc/31/74/94/569317494.db2.gz XXSTYGKOHKACHT-UHFFFAOYSA-N -1 0 402.410 4.993 50 30 HJEARM Cn1c2ccccc2nc1/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000002267299 569325904 /nfs/dbraw/zinc/32/59/04/569325904.db2.gz STHMNISTADVPBA-QGMBQPNBSA-N -1 0 409.081 4.555 50 30 HJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000018032184 569383096 /nfs/dbraw/zinc/38/30/96/569383096.db2.gz JGARBDNWGBLAHY-QFIPXVFZSA-N -1 0 421.493 4.562 50 30 HJEARM Cc1c(C)n(C(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c2ccccc12 ZINC000010035298 569395070 /nfs/dbraw/zinc/39/50/70/569395070.db2.gz LBKBIJMKKATVAH-UHFFFAOYSA-N -1 0 414.490 4.725 50 30 HJEARM Cc1nc(=O)[n-]c(S[C@H](C(=O)c2c[nH]c3ccccc32)c2ccccc2)c1C#N ZINC000008704040 571102885 /nfs/dbraw/zinc/10/28/85/571102885.db2.gz CICBWBWERZMDIB-FQEVSTJZSA-N -1 0 400.463 4.560 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(F)cc2)sc1C ZINC000008837987 571123500 /nfs/dbraw/zinc/12/35/00/571123500.db2.gz LOYMYWWFZCZKIT-INIZCTEOSA-N -1 0 414.483 4.743 50 30 HJEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccco3)sc2c1 ZINC000008856735 571128015 /nfs/dbraw/zinc/12/80/15/571128015.db2.gz JYZAVSQQNJXQIY-GOSISDBHSA-N -1 0 420.446 4.828 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(OC(C)C)cc2)no1 ZINC000008996255 571208824 /nfs/dbraw/zinc/20/88/24/571208824.db2.gz YSLWBYBEAQFODK-IBGZPJMESA-N -1 0 424.478 4.615 50 30 HJEARM COc1cc(/N=C/c2cccc([N+](=O)[O-])c2[O-])ccc1-c1cc2ccccc2oc1=O ZINC000009113223 571223604 /nfs/dbraw/zinc/22/36/04/571223604.db2.gz UJUGVEKZWVYVDA-ZMOGYAJESA-N -1 0 416.389 4.833 50 30 HJEARM C=CCOc1ccc2nc(/C=C/c3ccccc3)n(-c3cccc(C(=O)[O-])c3)c(=O)c2c1 ZINC000020722195 519048970 /nfs/dbraw/zinc/04/89/70/519048970.db2.gz YGESMVJYLLTAOK-SDNWHVSQSA-N -1 0 424.456 4.819 50 30 HJEARM O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=NN=c2[nH]c3ccccc3s2)c1[O-] ZINC000036476352 527331046 /nfs/dbraw/zinc/33/10/46/527331046.db2.gz BLJJVGBEMRJBKU-LPYMAVHISA-N -1 0 404.451 4.947 50 30 HJEARM O=C([O-])/C(=C/c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F ZINC000100440237 527543085 /nfs/dbraw/zinc/54/30/85/527543085.db2.gz STTQOCSPZCEWPC-OWOJBTEDSA-N -1 0 404.159 4.703 50 30 HJEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1ccc(Cl)cc1 ZINC000002791922 557764294 /nfs/dbraw/zinc/76/42/94/557764294.db2.gz SRLUASMEQDOHNY-LSFURLLWSA-N -1 0 424.860 4.628 50 30 HJEARM CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)[O-])[C@@H]2c1ccccc1 ZINC000009482781 557843978 /nfs/dbraw/zinc/84/39/78/557843978.db2.gz TXFALCZEROYVKC-XMMPIXPASA-N -1 0 418.493 4.694 50 30 HJEARM S=c1[n-]nc(-c2ccncc2)n1N=Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000013658295 558559260 /nfs/dbraw/zinc/55/92/60/558559260.db2.gz PJEYCFBTOJBEBV-MFKUBSTISA-N -1 0 423.505 4.738 50 30 HJEARM Cc1ccc(SCc2[n-]n(-c3ccccc3)c(=O)c2N=Nc2ccccc2)cc1 ZINC000016667419 558798497 /nfs/dbraw/zinc/79/84/97/558798497.db2.gz CNNYLUGCBOEORD-LVWGJNHUSA-N -1 0 400.507 4.958 50 30 HJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000017138030 558823583 /nfs/dbraw/zinc/82/35/83/558823583.db2.gz RBBMBHXBFROTTH-QGZVFWFLSA-N -1 0 410.882 4.888 50 30 HJEARM O=[N+]([O-])c1ccc(-c2cnc(N=NCc3cc(Cl)cc(Cl)c3[O-])nc2)cc1 ZINC000017186134 558825274 /nfs/dbraw/zinc/82/52/74/558825274.db2.gz PKNHLRONKCNNQA-AFPJDJCSSA-N -1 0 404.213 4.510 50 30 HJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(C)cc4C)c3=O)n2)cc1 ZINC000098087446 559126800 /nfs/dbraw/zinc/12/68/00/559126800.db2.gz UWNAJXBPVURRMC-QQTULTPQSA-N -1 0 419.510 4.626 50 30 HJEARM O=C([O-])[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000005196958 559291976 /nfs/dbraw/zinc/29/19/76/559291976.db2.gz QQIALRQLECRQND-BAOKRACBSA-N -1 0 409.294 4.600 50 30 HJEARM Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000018068343 560774561 /nfs/dbraw/zinc/77/45/61/560774561.db2.gz GASRERMOFFJAAA-HXUWFJFHSA-N -1 0 404.853 4.826 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)no1 ZINC000102707082 560820614 /nfs/dbraw/zinc/82/06/14/560820614.db2.gz ASPHLRNLKBRIFK-WOOAAIBNSA-N -1 0 408.841 4.571 50 30 HJEARM Cc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102799950 560828292 /nfs/dbraw/zinc/82/82/92/560828292.db2.gz DJYGIDDVKPEDHQ-GROYHEBESA-N -1 0 410.882 4.731 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(F)cc2)sc1C ZINC000102880642 560833808 /nfs/dbraw/zinc/83/38/08/560833808.db2.gz CDYFMGPYLLGYTE-UYTDBDHRSA-N -1 0 414.483 4.587 50 30 HJEARM CCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)[O-] ZINC000108644496 568419170 /nfs/dbraw/zinc/41/91/70/568419170.db2.gz UFKSXEDHNCFMCB-UHFFFAOYSA-N -1 0 401.588 4.702 50 30 HJEARM CSc1[n-]c(=O)c(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1C#N ZINC000024745795 568460994 /nfs/dbraw/zinc/46/09/94/568460994.db2.gz CMRBRGLDNQMKTI-UHFFFAOYSA-N -1 0 422.535 4.635 50 30 HJEARM CC(C)(C)c1ccc(-c2nc(SCCOc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000021658759 568735079 /nfs/dbraw/zinc/73/50/79/568735079.db2.gz IMYNTEGCWMDPMI-UHFFFAOYSA-N -1 0 405.523 4.777 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(Cl)c2)no1 ZINC000005800486 568735458 /nfs/dbraw/zinc/73/54/58/568735458.db2.gz QZBDUGKBVRGLLY-GOSISDBHSA-N -1 0 412.804 4.558 50 30 HJEARM C=CCn1c(=O)c2ccc(C(=O)Nc3nc4c(cc(C)cc4C)s3)cc2[n-]c1=S ZINC000012553748 568854660 /nfs/dbraw/zinc/85/46/60/568854660.db2.gz XZXQXKDZZIUGRP-UHFFFAOYSA-N -1 0 422.535 4.724 50 30 HJEARM COc1cccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(OC)c4[O-])ccc3o2)c1 ZINC000004142475 568946334 /nfs/dbraw/zinc/94/63/34/568946334.db2.gz VZUYUZLVFLCDAT-FSJBWODESA-N -1 0 419.393 4.876 50 30 HJEARM C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(C)cc2)cc1 ZINC000064795995 569096343 /nfs/dbraw/zinc/09/63/43/569096343.db2.gz YIBWKJXPTHMZNS-GOSISDBHSA-N -1 0 417.486 4.908 50 30 HJEARM C#CCOc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)c1 ZINC000064797739 569096583 /nfs/dbraw/zinc/09/65/83/569096583.db2.gz NKVOWQNUIVLQOY-QGZVFWFLSA-N -1 0 421.449 4.739 50 30 HJEARM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Cl)cc2)n1 ZINC000006813376 569136724 /nfs/dbraw/zinc/13/67/24/569136724.db2.gz AXHQBIDRWJWHDU-SFHVURJKSA-N -1 0 410.882 4.888 50 30 HJEARM O=C([O-])C(CC(=O)c1ccc(Br)cc1)=Nc1cccc(C(F)(F)F)c1 ZINC000009045781 571215606 /nfs/dbraw/zinc/21/56/06/571215606.db2.gz MXGKDILBNBMNPA-ZROIWOOFSA-N -1 0 414.177 4.731 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)no1 ZINC000009243737 571240920 /nfs/dbraw/zinc/24/09/20/571240920.db2.gz SJBOQKLVVPJDGK-IBGZPJMESA-N -1 0 408.841 4.728 50 30 HJEARM CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCC(=O)[O-] ZINC000004831991 557604084 /nfs/dbraw/zinc/60/40/84/557604084.db2.gz WRBSGXYKXJJWEE-UHFFFAOYSA-N -1 0 424.493 4.550 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2F)C1=C([O-])c1ccc(Cl)cc1 ZINC000009275615 557834263 /nfs/dbraw/zinc/83/42/63/557834263.db2.gz DJRQMAWXENPLKT-MRXNPFEDSA-N -1 0 414.845 4.719 50 30 HJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccccc2Cl)cc1 ZINC000009763868 557849630 /nfs/dbraw/zinc/84/96/30/557849630.db2.gz ZCWXPIKEJCRJOU-KRWDZBQOSA-N -1 0 410.882 4.888 50 30 HJEARM O=c1c(N=Nc2cccc(C(F)(F)F)c2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000013765731 558591321 /nfs/dbraw/zinc/59/13/21/558591321.db2.gz QUTIAAXRFHMZFS-OOAXWGSJSA-N -1 0 408.383 4.924 50 30 HJEARM Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000086040672 559058374 /nfs/dbraw/zinc/05/83/74/559058374.db2.gz QUYRPCMVRBRCST-REZTVBANSA-N -1 0 414.053 4.884 50 30 HJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)o1 ZINC000102715745 560823152 /nfs/dbraw/zinc/82/31/52/560823152.db2.gz UPHFVXOXHIBVOX-YDJIHCHBSA-N -1 0 406.438 4.634 50 30 HJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1cccc2ccccc21 ZINC000102858420 560831148 /nfs/dbraw/zinc/83/11/48/560831148.db2.gz LPUWJQAVKMLFLM-MRJHHRETSA-N -1 0 421.880 4.561 50 30 HJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000104106281 560848256 /nfs/dbraw/zinc/84/82/56/560848256.db2.gz WBJWXDSNUHATSQ-JBCNATCCSA-N -1 0 405.400 4.900 50 30 HJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccco2)o1 ZINC000000796069 568481330 /nfs/dbraw/zinc/48/13/30/568481330.db2.gz RIXYKGZLKVGKHO-GOSISDBHSA-N -1 0 420.446 4.882 50 30 HJEARM COc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)[O-])c2C#N)cc1 ZINC000002789265 568808596 /nfs/dbraw/zinc/80/85/96/568808596.db2.gz BQOVXFMBMZTDNZ-QZTJIDSGSA-N -1 0 424.522 4.990 50 30 HJEARM N#Cc1c2c(sc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-])CCCC2 ZINC000004150697 568947173 /nfs/dbraw/zinc/94/71/73/568947173.db2.gz MDWSNYUHCPLOFD-UFWORHAWSA-N -1 0 406.261 4.625 50 30 HJEARM O=C([O-])c1ccccc1C(=O)Nc1ccccc1C#Cc1ccc(Br)cc1 ZINC000002187100 569293537 /nfs/dbraw/zinc/29/35/37/569293537.db2.gz DZARJUHKOUBDHI-UHFFFAOYSA-N -1 0 420.262 4.799 50 30 biogenic HJEARM CCOc1cc([N+](=O)[O-])cc(C=Nc2cccc(-c3nc4ccccc4[nH]3)c2)c1[O-] ZINC000252622158 569307906 /nfs/dbraw/zinc/30/79/06/569307906.db2.gz NQAGZGRDYIYIOT-UHFFFAOYSA-N -1 0 402.410 4.993 50 30 HJEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccco3)sc2c1 ZINC000008856373 571127991 /nfs/dbraw/zinc/12/79/91/571127991.db2.gz JYZAVSQQNJXQIY-SFHVURJKSA-N -1 0 420.446 4.828 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccccc2F)no1 ZINC000009374995 571252687 /nfs/dbraw/zinc/25/26/87/571252687.db2.gz CPDYOGWQCMSLJX-HXUWFJFHSA-N -1 0 418.380 4.651 50 30 HJEARM C=C(C)Cc1c2c3ccnc4c3n(c2ccc1O[C@H](C)C(=O)[O-])c(=O)c1ccccc14 ZINC000020759683 518636804 /nfs/dbraw/zinc/63/68/04/518636804.db2.gz FRWOKRGKIUVKRC-CQSZACIVSA-N -1 0 412.445 4.562 50 30 biogenic HJEARM C=C(C)Cc1c2c3ccnc4c3n(c2ccc1O[C@@H](C)C(=O)[O-])c(=O)c1ccccc14 ZINC000020759686 518636977 /nfs/dbraw/zinc/63/69/77/518636977.db2.gz FRWOKRGKIUVKRC-AWEZNQCLSA-N -1 0 412.445 4.562 50 30 biogenic HJEARM C=CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC ZINC000033396905 519015072 /nfs/dbraw/zinc/01/50/72/519015072.db2.gz JWTYGDGNVZMOOL-UYRXBGFRSA-N -1 0 420.465 4.774 50 30 HJEARM FC(F)c1n[n-]c(=S)n1N=Cc1ccc(COc2cccc(Cl)c2Cl)o1 ZINC000036611093 526269775 /nfs/dbraw/zinc/26/97/75/526269775.db2.gz SHJHPIAZTWDFJM-CGOBSMCZSA-N -1 0 419.240 4.865 50 30 HJEARM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/N=C2c3ccccc3-c3ccccc32)c1 ZINC000001884583 557293914 /nfs/dbraw/zinc/29/39/14/557293914.db2.gz NKADFBNVWJETED-SSDVNMTOSA-N -1 0 422.238 4.915 50 30 HJEARM COC(=O)c1c(C)c(Cc2ccccc2)sc1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000002133541 557316915 /nfs/dbraw/zinc/31/69/15/557316915.db2.gz CUVXVQWVTBMIOO-WSDLNYQXSA-N -1 0 410.451 4.798 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2F)sc1C ZINC000004312429 557539583 /nfs/dbraw/zinc/53/95/83/557539583.db2.gz IXGUQNVMEUTKMJ-MRXNPFEDSA-N -1 0 414.483 4.743 50 30 HJEARM COc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1COc1ccc([N+](=O)[O-])cc1 ZINC000004893192 557610633 /nfs/dbraw/zinc/61/06/33/557610633.db2.gz QZXYQPZEYHKQRG-WUXMJOGZSA-N -1 0 405.406 4.784 50 30 HJEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1ccccc1Cl ZINC000002792067 557764341 /nfs/dbraw/zinc/76/43/41/557764341.db2.gz VRYHBICHUALJSQ-LSFURLLWSA-N -1 0 424.860 4.628 50 30 HJEARM CCC(=O)NC([N-]c1sc2c(c1C#N)CCCCC2)(C(F)(F)F)C(F)(F)F ZINC000004452538 558592242 /nfs/dbraw/zinc/59/22/42/558592242.db2.gz RYQPGFQYUPVXLG-UHFFFAOYSA-N -1 0 413.387 4.648 50 30 HJEARM Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)S2)cc1 ZINC000004491845 558609717 /nfs/dbraw/zinc/60/97/17/558609717.db2.gz SPFACMNRBICPAE-XDHOZWIPSA-N -1 0 404.447 4.845 50 30 HJEARM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])sc2C1 ZINC000004646581 558957589 /nfs/dbraw/zinc/95/75/89/558957589.db2.gz VQOQZXAILINBCF-KBMXLJTQSA-N -1 0 402.560 4.990 50 30 HJEARM N#Cc1c2c(sc1/N=C/c1cc([N+](=O)[O-])cc(Br)c1[O-])CCCC2 ZINC000003131137 560636176 /nfs/dbraw/zinc/63/61/76/560636176.db2.gz SWOLEZLKXHCSJK-UFWORHAWSA-N -1 0 406.261 4.625 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)no1 ZINC000017206545 560703964 /nfs/dbraw/zinc/70/39/64/560703964.db2.gz SJBOQKLVVPJDGK-LJQANCHMSA-N -1 0 408.841 4.728 50 30 HJEARM CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2)CC1 ZINC000100025168 560723697 /nfs/dbraw/zinc/72/36/97/560723697.db2.gz SUCIVXSQEKDZOA-YDZHTSKRSA-N -1 0 406.313 4.508 50 30 HJEARM O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102492003 560812289 /nfs/dbraw/zinc/81/22/89/560812289.db2.gz WFCCPQAWPQCWMX-LFVOPCPISA-N -1 0 408.816 4.500 50 30 HJEARM Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)n1 ZINC000102644333 560819810 /nfs/dbraw/zinc/81/98/10/560819810.db2.gz VSNSYRJWWUHPOF-NHFXJNLRSA-N -1 0 404.853 4.670 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000102719459 560823584 /nfs/dbraw/zinc/82/35/84/560823584.db2.gz CBIUUGBEFJWRIO-UYTDBDHRSA-N -1 0 419.220 4.509 50 30 HJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000104196940 560849663 /nfs/dbraw/zinc/84/96/63/560849663.db2.gz HPRNULDNQOLRFF-GROYHEBESA-N -1 0 410.882 4.731 50 30 HJEARM N#Cc1cccc([C@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)c1 ZINC000002585894 568784899 /nfs/dbraw/zinc/78/48/99/568784899.db2.gz VTDRHDRSYRSZJX-QHCPKHFHSA-N -1 0 412.445 4.613 50 30 HJEARM Cc1nn(-c2ccc(C)cc2)c2c1[C@@H](c1ccc(C(=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000012348378 569381600 /nfs/dbraw/zinc/38/16/00/569381600.db2.gz KIHZBXWVQJWULW-JOCHJYFZSA-N -1 0 413.477 4.752 50 30 HJEARM CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253499510 569382098 /nfs/dbraw/zinc/38/20/98/569382098.db2.gz ISWWOVSADRRNCB-GJVZKMPJSA-N -1 0 416.558 4.931 50 30 biogenic HJEARM CCCOc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008895198 571143304 /nfs/dbraw/zinc/14/33/04/571143304.db2.gz SSBHNEDDRBEJRW-IBGZPJMESA-N -1 0 424.478 4.616 50 30 HJEARM CC(O)=CC(=O)c1c(C)[n-]n(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1=O ZINC000100095903 518475999 /nfs/dbraw/zinc/47/59/99/518475999.db2.gz XMAGPPZBGTUVNJ-TWGQIWQCSA-N -1 0 409.389 4.673 50 30 HJEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc(OC)c1O ZINC000001478090 522001561 /nfs/dbraw/zinc/00/15/61/522001561.db2.gz SVIJKWXYHUDIQH-WSDLNYQXSA-N -1 0 412.515 4.510 50 30 HJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000000633354 557028147 /nfs/dbraw/zinc/02/81/47/557028147.db2.gz IRCJZQBVDJIUMD-KRWDZBQOSA-N -1 0 423.494 4.520 50 30 HJEARM Cc1ccc(N=NC(C(=O)C(F)(F)F)=C([O-])c2ccc(Br)cc2)cc1 ZINC000002688295 557368147 /nfs/dbraw/zinc/36/81/47/557368147.db2.gz BTGWCCGTDZCJRT-UCQKPKSFSA-N -1 0 413.193 4.540 50 30 HJEARM N#Cc1c2c(sc1/N=C/c1cc(Br)c([O-])c([N+](=O)[O-])c1)CCCC2 ZINC000004739612 557590516 /nfs/dbraw/zinc/59/05/16/557590516.db2.gz JEFCKRSRSOUIEJ-UFWORHAWSA-N -1 0 406.261 4.625 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000100006185 559128523 /nfs/dbraw/zinc/12/85/23/559128523.db2.gz PNDYBHBJLRGCNV-LEWJYISDSA-N -1 0 411.490 4.596 50 30 HJEARM O=C([O-])[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000005196951 559291966 /nfs/dbraw/zinc/29/19/66/559291966.db2.gz QQIALRQLECRQND-XAIYEJPOSA-N -1 0 409.294 4.600 50 30 HJEARM CCCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(C(C)(C)C)C2=O)cc1 ZINC000100902589 560762418 /nfs/dbraw/zinc/76/24/18/560762418.db2.gz QQABXRTYCAQDNH-KNTRCKAVSA-N -1 0 400.519 4.686 50 30 HJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000102531126 560813415 /nfs/dbraw/zinc/81/34/15/560813415.db2.gz HUXVCKLYIREACG-YDJIHCHBSA-N -1 0 413.901 4.532 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(F)cc2)sc1C ZINC000102880639 560833765 /nfs/dbraw/zinc/83/37/65/560833765.db2.gz CDYFMGPYLLGYTE-IBOXJLQUSA-N -1 0 414.483 4.587 50 30 HJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000104196935 560849622 /nfs/dbraw/zinc/84/96/22/560849622.db2.gz HPRNULDNQOLRFF-HVESIFNPSA-N -1 0 410.882 4.731 50 30 HJEARM CCc1n[n-]c(=S)n1N=Cc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000000948172 568754878 /nfs/dbraw/zinc/75/48/78/568754878.db2.gz QZQADJFMIWHTTP-LSHDLFTRSA-N -1 0 420.897 4.765 50 30 HJEARM O=S(=O)([N-]c1ccccn1)c1ccc(/N=C/c2ccc(Cl)c(Cl)c2)cc1 ZINC000004147973 568946742 /nfs/dbraw/zinc/94/67/42/568946742.db2.gz VSIIDUOKUMTEHU-WSDLNYQXSA-N -1 0 406.294 4.940 50 30 HJEARM CCc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1 ZINC000015859811 569015373 /nfs/dbraw/zinc/01/53/73/569015373.db2.gz KROSTNPGXIVIKQ-UHFFFAOYSA-N -1 0 424.913 4.667 50 30 HJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccco2)cc1 ZINC000013127466 569211420 /nfs/dbraw/zinc/21/14/20/569211420.db2.gz HZWLCERKQSGFRA-GOSISDBHSA-N -1 0 424.478 4.535 50 30 HJEARM CCCCCCCCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)[O-])[C@@H]1c1ccccc1 ZINC000239305988 569232552 /nfs/dbraw/zinc/23/25/52/569232552.db2.gz GGXSLJIBPXWBFG-WAPCQROESA-N -1 0 408.538 5.788 50 30 HJEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc(Br)c2)c1 ZINC000006933669 569280269 /nfs/dbraw/zinc/28/02/69/569280269.db2.gz QIAHQVYWVABPEH-YBFXNURJSA-N -1 0 403.305 4.651 50 30 HJEARM O=C([O-])[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C(=Nc2ccc(Cl)cc2)S1 ZINC000252625849 569310325 /nfs/dbraw/zinc/31/03/25/569310325.db2.gz QQIALRQLECRQND-OAHLLOKOSA-N -1 0 409.294 4.600 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1cc2ccccc2o1 ZINC000008827759 571122512 /nfs/dbraw/zinc/12/25/12/571122512.db2.gz CSCRXXVEUCNFQX-GOSISDBHSA-N -1 0 420.421 4.811 50 30 HJEARM CCOC(=O)c1c(C)c(C(=O)OC)sc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000009934824 521387115 /nfs/dbraw/zinc/38/71/15/521387115.db2.gz SIQUINUSBYJDGR-IFRROFPPSA-N -1 0 416.282 4.783 50 30 HJEARM COc1ccc(-c2nc(SCc3cccc4cccnc43)[n-]c(=O)c2C#N)cc1 ZINC000031610375 523223383 /nfs/dbraw/zinc/22/33/83/523223383.db2.gz ZAUWONNJZPHKGC-UHFFFAOYSA-N -1 0 400.463 4.570 50 30 HJEARM COc1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])c(OC)c1 ZINC000001107560 523467854 /nfs/dbraw/zinc/46/78/54/523467854.db2.gz VVJOGTCXUIYOSG-QGMBQPNBSA-N -1 0 415.081 4.685 50 30 HJEARM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(Br)cc2)c1[O-] ZINC000000714698 557067595 /nfs/dbraw/zinc/06/75/95/557067595.db2.gz QBUCPFCOEZONJE-FRKPEAEDSA-N -1 0 400.026 4.576 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000008738652 557803297 /nfs/dbraw/zinc/80/32/97/557803297.db2.gz MBYWBMXSHGPUIH-MRXNPFEDSA-N -1 0 414.845 4.719 50 30 HJEARM CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)[O-])[C@H]2c1ccccc1 ZINC000009482776 557844064 /nfs/dbraw/zinc/84/40/64/557844064.db2.gz TXFALCZEROYVKC-DEOSSOPVSA-N -1 0 418.493 4.694 50 30 HJEARM C=CC[C@@]1(C#N)C(SCC(=O)[O-])=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 ZINC000004784898 559063608 /nfs/dbraw/zinc/06/36/08/559063608.db2.gz YLYZDZSBUVVMAC-REWPJTCUSA-N -1 0 408.523 4.729 50 30 HJEARM O=S(=O)(c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1)N1CCCCC1 ZINC000096316622 559109702 /nfs/dbraw/zinc/10/97/02/559109702.db2.gz YHNZWTOHFSOLOA-CIAFOILYSA-N -1 0 413.326 4.624 50 30 HJEARM CCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000017527459 560718131 /nfs/dbraw/zinc/71/81/31/560718131.db2.gz XPCBQARLSPQUSM-GOSISDBHSA-N -1 0 422.522 4.636 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)no1 ZINC000102707079 560820619 /nfs/dbraw/zinc/82/06/19/560820619.db2.gz ASPHLRNLKBRIFK-LFVOPCPISA-N -1 0 408.841 4.571 50 30 HJEARM COc1ccc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1CSCC(=O)[O-] ZINC000006508570 560876391 /nfs/dbraw/zinc/87/63/91/560876391.db2.gz NASUWHJLFXCGRG-FNORWQNLSA-N -1 0 410.413 4.928 50 30 HJEARM N#Cc1c(=O)[n-]c(Nc2ccc(Cl)cc2)nc1-c1ccc(OC(F)(F)F)cc1 ZINC000096179368 568702514 /nfs/dbraw/zinc/70/25/14/568702514.db2.gz GTOYKVBYJWWQEB-UHFFFAOYSA-N -1 0 406.751 4.604 50 30 HJEARM COc1ccc(-c2c(C)sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])c2C#N)cc1 ZINC000002789266 568808620 /nfs/dbraw/zinc/80/86/20/568808620.db2.gz BQOVXFMBMZTDNZ-ROUUACIJSA-N -1 0 424.522 4.990 50 30 HJEARM O=S(=O)([N-]c1cccc(C#Cc2cccs2)c1)c1ccccc1C(F)(F)F ZINC000012560626 568858379 /nfs/dbraw/zinc/85/83/79/568858379.db2.gz QGDSJXYYPCJGNG-UHFFFAOYSA-N -1 0 407.438 4.968 50 30 HJEARM O=S(=O)([O-])CCCN1c2c(ccc3ccccc23)O/C1=C\C=Nc1ccccc1 ZINC000334157160 568918236 /nfs/dbraw/zinc/91/82/36/568918236.db2.gz QPYXULKJZNCXNA-YAMXLDMYSA-N -1 0 408.479 4.560 50 30 HJEARM CC(C)COc1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000006409377 569047129 /nfs/dbraw/zinc/04/71/29/569047129.db2.gz HHWAJEIOHLQOCA-BUVRLJJBSA-N -1 0 409.511 4.668 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000104187649 569050350 /nfs/dbraw/zinc/05/03/50/569050350.db2.gz IJRLLKFEXDWBSI-IBOXJLQUSA-N -1 0 414.845 4.562 50 30 HJEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccco2)cc1 ZINC000013127468 569211338 /nfs/dbraw/zinc/21/13/38/569211338.db2.gz HZWLCERKQSGFRA-SFHVURJKSA-N -1 0 424.478 4.535 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(F)cc1 ZINC000252462938 569286981 /nfs/dbraw/zinc/28/69/81/569286981.db2.gz XOXWBPGRLHJGNG-UHFFFAOYSA-N -1 0 413.865 4.793 50 30 HJEARM COc1cc([N+](=O)[O-])cc(C=Nc2cccc(-c3cc4ccccc4oc3=O)c2)c1[O-] ZINC000252614455 569301215 /nfs/dbraw/zinc/30/12/15/569301215.db2.gz JJRJBIYPUBQCGV-UHFFFAOYSA-N -1 0 416.389 4.833 50 30 HJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2)C1=C([O-])c1ccco1 ZINC000009271239 571244322 /nfs/dbraw/zinc/24/43/22/571244322.db2.gz LNKCPKIZFKOFDB-GOSISDBHSA-N -1 0 420.421 4.811 50 30 HJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2)C1=C([O-])c1ccco1 ZINC000009271240 571244369 /nfs/dbraw/zinc/24/43/69/571244369.db2.gz LNKCPKIZFKOFDB-SFHVURJKSA-N -1 0 420.421 4.811 50 30 HJEARM COc1cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1C(=O)[O-] ZINC000328599984 571317251 /nfs/dbraw/zinc/31/72/51/571317251.db2.gz VGCXVKHYFGQWIA-UHFFFAOYSA-N -1 0 403.434 4.637 50 30 HJEARM CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2[O-])sc2c1CCCC2 ZINC000034858057 521376156 /nfs/dbraw/zinc/37/61/56/521376156.db2.gz PTEPMQWKUBGXCS-SRZZPIQSSA-N -1 0 418.471 4.567 50 30 HJEARM O=C([O-])COc1ccc(C(=O)/C=C/c2c(Cl)nc(Cl)n2-c2ccccc2)cc1 ZINC000040146085 527617756 /nfs/dbraw/zinc/61/77/56/527617756.db2.gz LUUKECWQURFLLL-ZHACJKMWSA-N -1 0 417.248 4.539 50 30 HJEARM CCc1n[n-]c(=S)n1N=Cc1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000005962056 557682834 /nfs/dbraw/zinc/68/28/34/557682834.db2.gz QYEVOCIVWCPJDK-SRZZPIQSSA-N -1 0 402.907 4.626 50 30 HJEARM COc1cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)ccc1OCc1ccccc1 ZINC000015018361 558702889 /nfs/dbraw/zinc/70/28/89/558702889.db2.gz WBMJHUZJIABABQ-AFUMVMLFSA-N -1 0 424.464 4.540 50 30 HJEARM Cc1ccc(S(=O)(=O)/N=C(/Sc2ccccc2C(=O)[O-])c2ccccc2)cc1 ZINC000001183757 558775839 /nfs/dbraw/zinc/77/58/39/558775839.db2.gz HSPPBCOQOOMBEU-LSDHQDQOSA-N -1 0 411.504 4.621 50 30 HJEARM CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)[O-])[C@@H]2c1cccs1 ZINC000016577944 558796312 /nfs/dbraw/zinc/79/63/12/558796312.db2.gz PFQLPFDSSFALSE-JOCHJYFZSA-N -1 0 424.522 4.756 50 30 HJEARM Cc1c(/C=C2\S/C(=N\c3ccc(C)cc3)N(C)C2=O)c2ccccc2n1CC(=O)[O-] ZINC000017167556 558824675 /nfs/dbraw/zinc/82/46/75/558824675.db2.gz IUWXHZPLERWUNR-YVOCRCSPSA-N -1 0 419.506 4.577 50 30 HJEARM Cc1ccc(C([O-])=CC(=O)C(=O)Nc2cc(C)c(C)cc2Br)c(C)c1 ZINC000101355133 560792280 /nfs/dbraw/zinc/79/22/80/560792280.db2.gz GZOPYSQELKHDPJ-GRSHGNNSSA-N -1 0 402.288 4.946 50 30 HJEARM CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000101621178 560797711 /nfs/dbraw/zinc/79/77/11/560797711.db2.gz BFYOCTQCBOYNJV-MOBKVPTQSA-N -1 0 415.420 4.655 50 30 HJEARM Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)cc2)cc1Cl ZINC000102802961 560826273 /nfs/dbraw/zinc/82/62/73/560826273.db2.gz CXCPAPZMXWLCGK-MRJHHRETSA-N -1 0 419.864 4.980 50 30 HJEARM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@@H]3c3ccco3)sc2c1 ZINC000102803369 560826434 /nfs/dbraw/zinc/82/64/34/560826434.db2.gz VQLAVEZRTRLSMZ-GHNGSUTGSA-N -1 0 420.446 4.671 50 30 HJEARM CCN(C(=O)c1cc(Cl)cc(Br)c1[O-])[C@H](C)c1ccc(C#N)cc1 ZINC000096004311 568682223 /nfs/dbraw/zinc/68/22/23/568682223.db2.gz DMDGFSNYDDKTFO-LLVKDONJSA-N -1 0 407.695 4.903 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000000934474 568751636 /nfs/dbraw/zinc/75/16/36/568751636.db2.gz FEVXRRLOHFCPSF-MRXNPFEDSA-N -1 0 414.845 4.719 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2Cl)C1=C([O-])c1ccc(F)cc1 ZINC000000934476 568751696 /nfs/dbraw/zinc/75/16/96/568751696.db2.gz IYDDBJKZYXJJKD-MRXNPFEDSA-N -1 0 414.845 4.719 50 30 HJEARM O=S(=O)([N-]c1ccccn1)c1ccc(/N=C/c2ccc3c4c(cccc42)CC3)cc1 ZINC000004004653 568933060 /nfs/dbraw/zinc/93/30/60/568933060.db2.gz YSTAFYIDMIPTFL-WGOQTCKBSA-N -1 0 413.502 4.885 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccccc1C ZINC000006207795 569033097 /nfs/dbraw/zinc/03/30/97/569033097.db2.gz GCVZLDUGVDZOKD-HKOYGPOVSA-N -1 0 409.902 4.963 50 30 HJEARM CCCC(=O)NC([N-]c1sc2c(c1C#N)CCCC2)(C(F)(F)F)C(F)(F)F ZINC000002050117 569071027 /nfs/dbraw/zinc/07/10/27/569071027.db2.gz ICXLNAAQMCVWFP-UHFFFAOYSA-N -1 0 413.387 4.648 50 30 HJEARM C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)cc1 ZINC000064797364 569096569 /nfs/dbraw/zinc/09/65/69/569096569.db2.gz VZPAUFZBQOUXPA-KRWDZBQOSA-N -1 0 421.449 4.739 50 30 HJEARM N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(-c2cccc(Cl)c2Cl)c1=O ZINC000009440510 571259143 /nfs/dbraw/zinc/25/91/43/571259143.db2.gz DSXAWBDTQWLCSX-UHFFFAOYSA-N -1 0 419.651 4.606 50 30 HJEARM CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000101124525 520043732 /nfs/dbraw/zinc/04/37/32/520043732.db2.gz WPUPDEUWSGIFDA-GHRIWEEISA-N -1 0 407.557 4.712 50 30 HJEARM CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253500235 521232012 /nfs/dbraw/zinc/23/20/12/521232012.db2.gz ZXQPFGVRKHFTFV-LKEIYZAASA-N -1 0 417.546 4.728 50 30 biogenic HJEARM COc1cccc(/C=C/C(=O)c2cnc3sc(C(=O)[O-])c(C)c3c2)c1OC(C)C ZINC000032933457 525761873 /nfs/dbraw/zinc/76/18/73/525761873.db2.gz DEHCGQIVJVCBNS-CMDGGOBGSA-N -1 0 411.479 4.995 50 30 HJEARM O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccccc4F)nc3c2)c([O-])c([N+](=O)[O-])c1 ZINC000002053128 557301679 /nfs/dbraw/zinc/30/16/79/557301679.db2.gz GFSMATJFYBPXSO-LSHDLFTRSA-N -1 0 422.328 4.907 50 30 HJEARM COc1cc([O-])c(C(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1 ZINC000004252491 557532344 /nfs/dbraw/zinc/53/23/44/557532344.db2.gz UEPQVEVLUOQYGC-PKNBQFBNSA-N -1 0 420.461 4.893 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(F)cc2)no1 ZINC000013553057 558539898 /nfs/dbraw/zinc/53/98/98/558539898.db2.gz XWLBXPFPILLSRN-FQEVSTJZSA-N -1 0 418.380 4.651 50 30 HJEARM CC(=O)C(C(=O)Nc1c(C)cccc1C(C)C)=C1C(=O)c2ccccc2C([O-])=C1Cl ZINC000100721579 559138356 /nfs/dbraw/zinc/13/83/56/559138356.db2.gz UIAABKFMHDYHBV-SFHVURJKSA-N -1 0 423.896 4.834 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2cccs2)C1=C([O-])c1ccc(Cl)cc1 ZINC000005483229 560596440 /nfs/dbraw/zinc/59/64/40/560596440.db2.gz RNDOXZSRVKASER-AWEZNQCLSA-N -1 0 402.884 4.641 50 30 HJEARM O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102589296 560817355 /nfs/dbraw/zinc/81/73/55/560817355.db2.gz YLRLPDHIXNSVSU-WOOAAIBNSA-N -1 0 411.816 4.694 50 30 HJEARM O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000104121993 560848399 /nfs/dbraw/zinc/84/83/99/560848399.db2.gz LDVCJRAILAGZKO-MRJHHRETSA-N -1 0 403.865 4.962 50 30 HJEARM COc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])c2C#N)cc1 ZINC000002789267 568808539 /nfs/dbraw/zinc/80/85/39/568808539.db2.gz BQOVXFMBMZTDNZ-MSOLQXFVSA-N -1 0 424.522 4.990 50 30 HJEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2Br)cc1 ZINC000006351457 569045151 /nfs/dbraw/zinc/04/51/51/569045151.db2.gz WTELJGNQAHYKHC-YBFXNURJSA-N -1 0 403.305 4.651 50 30 HJEARM CC(=O)[N-]S(=O)(=O)c1ccc(N=Cc2c3ccccc3cc3ccccc32)cc1 ZINC000252459883 569286604 /nfs/dbraw/zinc/28/66/04/569286604.db2.gz ABVYNOWFMXCSBQ-UHFFFAOYSA-N -1 0 402.475 4.568 50 30 HJEARM O=S(=O)([N-]c1ccccn1)c1ccc(N=Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000252632277 569313499 /nfs/dbraw/zinc/31/34/99/569313499.db2.gz VSIIDUOKUMTEHU-UHFFFAOYSA-N -1 0 406.294 4.940 50 30 HJEARM COc1ccc(-c2c([O-])c(C#N)c(-c3ccccc3)n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000013108398 569409134 /nfs/dbraw/zinc/40/91/34/569409134.db2.gz ULYIZCPCSKJQJN-UHFFFAOYSA-N -1 0 424.456 4.766 50 30 HJEARM COc1ccc(-c2nc(NCc3c(OC)ccc4ccccc43)[n-]c(=O)c2C#N)cc1 ZINC000040130061 571182109 /nfs/dbraw/zinc/18/21/09/571182109.db2.gz QXFLLVXLVJMGFY-UHFFFAOYSA-N -1 0 412.449 4.503 50 30 HJEARM [O-]c1c(Br)cc(C=NNc2ccc3ccccc3n2)cc1Br ZINC000009892700 571289674 /nfs/dbraw/zinc/28/96/74/571289674.db2.gz KQDYQLDSCXYQKS-DJKKODMXSA-N -1 0 421.092 4.911 50 30 HJEARM C#CCOc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccc(F)cc2)c1 ZINC000015082798 518333924 /nfs/dbraw/zinc/33/39/24/518333924.db2.gz BMFNDGADZNVIFU-QGZVFWFLSA-N -1 0 421.449 4.739 50 30 HJEARM O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000000907782 557115665 /nfs/dbraw/zinc/11/56/65/557115665.db2.gz IRQHXAWMTDZJGM-LPYMAVHISA-N -1 0 409.492 4.553 50 30 HJEARM Cc1c(C)c(C)c(S(=O)(=O)[N-]c2cc(-c3ccccc3)nn2CCC#N)c(C)c1C ZINC000004297029 557537093 /nfs/dbraw/zinc/53/70/93/557537093.db2.gz VJTJPQNBXKNZHI-UHFFFAOYSA-N -1 0 422.554 4.807 50 30 HJEARM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])sc2C1 ZINC000004646579 558957567 /nfs/dbraw/zinc/95/75/67/558957567.db2.gz VQOQZXAILINBCF-BMFZPTHFSA-N -1 0 402.560 4.990 50 30 HJEARM CN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000097464862 559118814 /nfs/dbraw/zinc/11/88/14/559118814.db2.gz CMAPOUMDERJPKR-IRNZGAOUSA-N -1 0 407.278 4.925 50 30 HJEARM O=S(=O)([N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(F)cc(F)c1 ZINC000097957573 559125132 /nfs/dbraw/zinc/12/51/32/559125132.db2.gz ODVXAJYNNCBOMZ-UHFFFAOYSA-N -1 0 405.266 4.803 50 30 HJEARM CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-] ZINC000100004322 559128437 /nfs/dbraw/zinc/12/84/37/559128437.db2.gz QAQJMLQRFWZOBN-LAUBAEHRSA-N -1 0 414.539 4.625 50 30 endogenous,in-man HJEARM O=S(=O)([N-]c1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(F)cc(F)c1 ZINC000100007042 559128513 /nfs/dbraw/zinc/12/85/13/559128513.db2.gz GNVYOBYQQRVMAN-UHFFFAOYSA-N -1 0 405.266 4.803 50 30 HJEARM CCN1C(=O)/C(=C/c2ccc(OC)c(Cl)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100323072 559194377 /nfs/dbraw/zinc/19/43/77/559194377.db2.gz VFHISDAXQUDPLL-XAEZOWLJSA-N -1 0 416.886 4.671 50 30 HJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)o1 ZINC000102715744 560823171 /nfs/dbraw/zinc/82/31/71/560823171.db2.gz UPHFVXOXHIBVOX-NHFXJNLRSA-N -1 0 406.438 4.634 50 30 HJEARM COCCCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1cccc2ccccc21 ZINC000102880670 560833772 /nfs/dbraw/zinc/83/37/72/560833772.db2.gz HWEYNUAOHMZZHJ-ZHHPLPSFSA-N -1 0 415.489 4.606 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccc(Cl)c2)no1 ZINC000102925173 560834222 /nfs/dbraw/zinc/83/42/22/560834222.db2.gz HFSSMRGYVRPMFG-WOOAAIBNSA-N -1 0 408.841 4.571 50 30 HJEARM CCc1ccc(OCc2cc(C=Nn3c(=S)[n-]nc3C(F)F)ccc2OC)cc1 ZINC000002792320 568810048 /nfs/dbraw/zinc/81/00/48/568810048.db2.gz LTXAXKJUQMSINI-FOKLQQMPSA-N -1 0 418.469 4.537 50 30 HJEARM N#Cc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c([O-])c32)cc1 ZINC000263587949 568883549 /nfs/dbraw/zinc/88/35/49/568883549.db2.gz NGYQSISTMSFLND-SFHVURJKSA-N -1 0 403.821 4.589 50 30 HJEARM CC(C)(C)c1ccc(-c2nc(SCC(=O)Nc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000007995212 568967424 /nfs/dbraw/zinc/96/74/24/568967424.db2.gz ZWHGZFKJQMXOOK-UHFFFAOYSA-N -1 0 418.522 4.749 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@H](c2cccs2)C1=C([O-])c1ccc(Cl)cc1 ZINC000006445941 569053020 /nfs/dbraw/zinc/05/30/20/569053020.db2.gz RNDOXZSRVKASER-CQSZACIVSA-N -1 0 402.884 4.641 50 30 HJEARM COc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1COc1ccc(NC(C)=O)cc1 ZINC000004042599 569060757 /nfs/dbraw/zinc/06/07/57/569060757.db2.gz ANXRORRCENSHMN-NTUHNPAUSA-N -1 0 417.461 4.834 50 30 biogenic HJEARM CN(C)c1ccc(/C=N/c2ccccc2NC(=O)[C@H]2CC[C@@](C)(C(=O)[O-])C2(C)C)cc1 ZINC000006515124 569062564 /nfs/dbraw/zinc/06/25/64/569062564.db2.gz JUZYWGKZTHKIAO-WXQITXSLSA-N -1 0 421.541 4.969 50 30 HJEARM Cc1c2ccc(C(F)(F)F)nc2sc1C([O-])=C(C#N)c1nc2ccccc2[nH]1 ZINC000089568296 569070402 /nfs/dbraw/zinc/07/04/02/569070402.db2.gz SGPYCDQNGGIOAX-LLVKDONJSA-N -1 0 400.385 4.990 50 30 HJEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2c3ccccc3cc3ccccc32)n1 ZINC000006606013 569071219 /nfs/dbraw/zinc/07/12/19/569071219.db2.gz PJHNKXXVQKKMBI-LJQANCHMSA-N -1 0 400.459 4.791 50 30 HJEARM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])sc2C1 ZINC000239274693 569232131 /nfs/dbraw/zinc/23/21/31/569232131.db2.gz AORQVCVHMJZNIX-VNQPRFMTSA-N -1 0 400.544 4.766 50 30 HJEARM COc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1cccc(C)c1 ZINC000006055665 569272872 /nfs/dbraw/zinc/27/28/72/569272872.db2.gz DDMWQLALHPLNFC-VXLYETTFSA-N -1 0 403.305 4.569 50 30 HJEARM Cc1nc(-c2ccccc2)sc1C([O-])=C1[C@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N ZINC000012953781 569405264 /nfs/dbraw/zinc/40/52/64/569405264.db2.gz ITWHASFVDJHMHL-ZWKOTPCHSA-N -1 0 414.446 4.657 50 30 HJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000008771402 571117260 /nfs/dbraw/zinc/11/72/60/571117260.db2.gz DKKJLDFRMUFTCE-QGZVFWFLSA-N -1 0 410.882 4.888 50 30 HJEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000000633361 557028262 /nfs/dbraw/zinc/02/82/62/557028262.db2.gz IRCJZQBVDJIUMD-QGZVFWFLSA-N -1 0 423.494 4.520 50 30 HJEARM COc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccc(C)cc1 ZINC000001473703 557269486 /nfs/dbraw/zinc/26/94/86/557269486.db2.gz DUGKZXRSFRKBIQ-VXLYETTFSA-N -1 0 403.305 4.569 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccco2)sc1C ZINC000009186719 557825398 /nfs/dbraw/zinc/82/53/98/557825398.db2.gz RUZSFIAAUQZQPJ-MRXNPFEDSA-N -1 0 414.870 4.789 50 30 HJEARM CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)[O-])[C@H]2c1cccs1 ZINC000016577947 558796308 /nfs/dbraw/zinc/79/63/08/558796308.db2.gz PFQLPFDSSFALSE-QFIPXVFZSA-N -1 0 424.522 4.756 50 30 HJEARM CCOC(=O)c1ccc(/N=C/c2c3c(cc([N+](=O)[O-])c2[O-])oc2c3CCCC2)cc1 ZINC000004811838 559069350 /nfs/dbraw/zinc/06/93/50/559069350.db2.gz ATGRRYYKVWHFEH-FSJBWODESA-N -1 0 408.410 4.853 50 30 HJEARM CC(=NCc1ccco1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000095483839 559081402 /nfs/dbraw/zinc/08/14/02/559081402.db2.gz DKRJZKNQIJHILQ-LSHDLFTRSA-N -1 0 406.389 4.809 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccccc1Cl ZINC000100149553 559164330 /nfs/dbraw/zinc/16/43/30/559164330.db2.gz USCSTHWCEXSWCZ-HKOYGPOVSA-N -1 0 409.902 4.963 50 30 HJEARM CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000101621176 560797701 /nfs/dbraw/zinc/79/77/01/560797701.db2.gz BFYOCTQCBOYNJV-HOGKFDNTSA-N -1 0 415.420 4.655 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccs2)sc1C ZINC000102931786 560835595 /nfs/dbraw/zinc/83/55/95/560835595.db2.gz OYGWXODJCLSSBD-UYTDBDHRSA-N -1 0 414.483 4.587 50 30 HJEARM C=CCn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(S(=O)(=O)[O-])cc1 ZINC000254447378 568455015 /nfs/dbraw/zinc/45/50/15/568455015.db2.gz BULWOPROMRZMFM-UHFFFAOYSA-N -1 0 406.916 4.535 50 30 HJEARM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3ccco3)sc2c1 ZINC000000796061 568481403 /nfs/dbraw/zinc/48/14/03/568481403.db2.gz JZTLDRUFUWDHHU-QGZVFWFLSA-N -1 0 406.419 4.574 50 30 HJEARM COc1cc(/C=C2/C[C@@H](C)Cc3c2nc2ccccc2c3C(=O)[O-])ccc1OCC#N ZINC000096399883 568749107 /nfs/dbraw/zinc/74/91/07/568749107.db2.gz ZQIPWMPBDJSRPM-WIZMWCRPSA-N -1 0 414.461 4.967 50 30 HJEARM CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)[O-])n2)cc1 ZINC000002695156 568801118 /nfs/dbraw/zinc/80/11/18/568801118.db2.gz WYMPXWBKIMANQJ-UHFFFAOYSA-N -1 0 410.417 4.995 50 30 HJEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc3ccccc3c2)nc1-c1ccccc1 ZINC000002769385 568807315 /nfs/dbraw/zinc/80/73/15/568807315.db2.gz YBQPRNQTIDAGRG-UHFFFAOYSA-N -1 0 412.474 4.605 50 30 HJEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(Oc2ccccc2)cc1 ZINC000006200275 569031598 /nfs/dbraw/zinc/03/15/98/569031598.db2.gz BMFRIZWOGNNMEF-FLFQWRMESA-N -1 0 415.409 4.578 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(OC(C)C)cc2)no1 ZINC000008996254 571208759 /nfs/dbraw/zinc/20/87/59/571208759.db2.gz YSLWBYBEAQFODK-LJQANCHMSA-N -1 0 424.478 4.615 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2cccs2)no1 ZINC000008996865 571209153 /nfs/dbraw/zinc/20/91/53/571209153.db2.gz ZOHVEKOXIHPTKD-GOSISDBHSA-N -1 0 406.419 4.574 50 30 HJEARM COc1ccc(CN=Nc2ccc3c(Cl)cc(Cl)c([O-])c3n2)c(OC)c1OC ZINC000020615630 523446091 /nfs/dbraw/zinc/44/60/91/523446091.db2.gz YZWORFVGPVLTAZ-LSFURLLWSA-N -1 0 422.268 4.719 50 30 HJEARM O=C([N-]S(=O)(=O)c1ccccc1)[C@H](NCc1ccc(Cl)cc1)c1ccccc1 ZINC000025693409 527159602 /nfs/dbraw/zinc/15/96/02/527159602.db2.gz DPOZNVVTRGIDKS-HXUWFJFHSA-N -1 0 414.914 4.516 50 30 HJEARM O=S(=O)(N=C(Nc1cc(Cl)c([O-])c(Cl)c1)c1ccccc1)c1ccccc1 ZINC000015357157 558735654 /nfs/dbraw/zinc/73/56/54/558735654.db2.gz QZMXUJFKZPFVCV-UHFFFAOYSA-N -1 0 421.305 4.947 50 30 HJEARM CC(=O)Nc1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1 ZINC000100070185 559129566 /nfs/dbraw/zinc/12/95/66/559129566.db2.gz IVOCPAZLNRPLEU-QGMBQPNBSA-N -1 0 412.081 4.626 50 30 HJEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3ccco3)c(Cl)c2)c1[O-] ZINC000102417301 559150250 /nfs/dbraw/zinc/15/02/50/559150250.db2.gz QNUJDZBHIYQKCE-UFFVCSGVSA-N -1 0 415.789 4.558 50 30 HJEARM CCCC(=O)Nc1ccc(Cl)c(NC(=O)C(=O)C=C([O-])c2ccc(Cl)cc2)c1 ZINC000101355230 560792277 /nfs/dbraw/zinc/79/22/77/560792277.db2.gz HXOJIJIQWUQIGW-WQRHYEAKSA-N -1 0 421.280 4.995 50 30 HJEARM CC/N=C1\S/C(=C/c2ccc(-c3ccc(Cl)cc3C(=O)[O-])o2)C(=O)N1CC ZINC000012475503 568838618 /nfs/dbraw/zinc/83/86/18/568838618.db2.gz SAWWJFNYJDEADG-JSDDMWTDSA-N -1 0 404.875 4.610 50 30 HJEARM N#Cc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c([O-])c32)cc1 ZINC000263587948 568883451 /nfs/dbraw/zinc/88/34/51/568883451.db2.gz NGYQSISTMSFLND-GOSISDBHSA-N -1 0 403.821 4.589 50 30 HJEARM CCCC(=O)Nc1nc2cc([N-]S(=O)(=O)c3cc(F)ccc3F)ccc2s1 ZINC000015870430 569017287 /nfs/dbraw/zinc/01/72/87/569017287.db2.gz QCOFCECDROVNNK-UHFFFAOYSA-N -1 0 411.455 4.763 50 30 HJEARM C[C@]1(C(=O)[O-])CC[C@@H]2[C@H](CC[C@H]3C[C@H](O)CC[C@]23C)[C@@H]1/C=C1/Nc2ccccc2C1=O ZINC000252428105 569057859 /nfs/dbraw/zinc/05/78/59/569057859.db2.gz QAIZIZYZPQNNFS-BJAKPTEPSA-N -1 0 423.553 4.873 50 30 HJEARM COC(=O)c1c(C)c(Cc2ccccc2)sc1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000252460238 569286696 /nfs/dbraw/zinc/28/66/96/569286696.db2.gz CUVXVQWVTBMIOO-UHFFFAOYSA-N -1 0 410.451 4.798 50 30 HJEARM O=[N+]([O-])c1cc(C=Nc2ccc3oc(-c4ccccc4F)nc3c2)c([O-])c([N+](=O)[O-])c1 ZINC000252605112 569297377 /nfs/dbraw/zinc/29/73/77/569297377.db2.gz GFSMATJFYBPXSO-UHFFFAOYSA-N -1 0 422.328 4.907 50 30 HJEARM CN1C(=O)/C(=C\c2cc(Cl)c([O-])c(Cl)c2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252612041 569300426 /nfs/dbraw/zinc/30/04/26/569300426.db2.gz IPHRWXNUSZEWPF-PSIQRRQCSA-N -1 0 423.277 4.631 50 30 HJEARM CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=Nc1ccc(Cl)c(C(=O)[O-])c1 ZINC000252624744 569309734 /nfs/dbraw/zinc/30/97/34/569309734.db2.gz PUITXMXQJSWYSR-KURFGLPPSA-N -1 0 407.278 4.925 50 30 HJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cc(C)ccc4C)c3=O)n2)cc1 ZINC000252631521 569312645 /nfs/dbraw/zinc/31/26/45/569312645.db2.gz VLSSTVDBODBAAB-UHFFFAOYSA-N -1 0 419.510 4.626 50 30 HJEARM CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253499508 569382109 /nfs/dbraw/zinc/38/21/09/569382109.db2.gz ISWWOVSADRRNCB-DKAICOIISA-N -1 0 416.558 4.931 50 30 biogenic HJEARM CCCOc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008895203 571143329 /nfs/dbraw/zinc/14/33/29/571143329.db2.gz SIZGTNZGZGCCBK-IBGZPJMESA-N -1 0 424.478 4.616 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)no1 ZINC000008997038 571209194 /nfs/dbraw/zinc/20/91/94/571209194.db2.gz FQAXBGFUSZFPNI-LJQANCHMSA-N -1 0 408.841 4.728 50 30 HJEARM N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(-c2c(Cl)cccc2Cl)c1=O ZINC000009440697 571259136 /nfs/dbraw/zinc/25/91/36/571259136.db2.gz WFIOPVBQUCXTGC-UHFFFAOYSA-N -1 0 419.651 4.606 50 30 HJEARM C=CCOc1c(Br)cc(C=NNc2ccc(C(=O)[O-])cc2)cc1OCC ZINC000033747511 519001018 /nfs/dbraw/zinc/00/10/18/519001018.db2.gz VHZBDPMZKBVGLS-MTJSOVHGSA-N -1 0 419.275 4.557 50 30 HJEARM CCOc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1OCc1ccccc1F ZINC000220978718 520641215 /nfs/dbraw/zinc/64/12/15/520641215.db2.gz NPMGGULBGQSPBA-AFUMVMLFSA-N -1 0 408.429 4.948 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(F)cc1 ZINC000009363695 520898730 /nfs/dbraw/zinc/89/87/30/520898730.db2.gz XOXWBPGRLHJGNG-ULJHMMPZSA-N -1 0 413.865 4.793 50 30 HJEARM Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=C/C(=O)c1ccc(O[C@@H](C)C(=O)[O-])cc1 ZINC000016390697 526289890 /nfs/dbraw/zinc/28/98/90/526289890.db2.gz NWOHYJNTHGDUBB-KQDNUWKFSA-N -1 0 418.493 4.605 50 30 HJEARM Cc1nn(C)c2nc(-c3cccs3)cc(C([O-])=C(C#N)c3nc4ccccc4o3)c12 ZINC000040156542 527683007 /nfs/dbraw/zinc/68/30/07/527683007.db2.gz OGCDCEBLBAHEKA-AWEZNQCLSA-N -1 0 413.462 4.637 50 30 HJEARM CSc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2Br)cc1 ZINC000002817070 557395209 /nfs/dbraw/zinc/39/52/09/557395209.db2.gz JMNYCMKRAGJWHT-VCHYOVAHSA-N -1 0 405.346 4.974 50 30 HJEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2C)cc1Br ZINC000006056272 557685557 /nfs/dbraw/zinc/68/55/57/557685557.db2.gz LESZKZHFSFBQOB-VXLYETTFSA-N -1 0 403.305 4.569 50 30 HJEARM CCOc1ccc2nc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])sc2c1 ZINC000008781373 557808405 /nfs/dbraw/zinc/80/84/05/557808405.db2.gz SNSBBBGLHNVSHJ-QGMBQPNBSA-N -1 0 422.260 4.822 50 30 HJEARM Cc1c(C([O-])=C(C#N)c2ncc(C(F)(F)F)cc2Cl)cnn1-c1ccc(F)cc1 ZINC000058776419 558930048 /nfs/dbraw/zinc/93/00/48/558930048.db2.gz HDFQBWHMKSJLIU-CQSZACIVSA-N -1 0 422.769 4.877 50 30 HJEARM Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@@H](c1ccsc1)C1=C(CCCC1=O)N2 ZINC000018199206 560783684 /nfs/dbraw/zinc/78/36/84/560783684.db2.gz WDKPGNZPNLXBTO-LJQANCHMSA-N -1 0 405.479 4.505 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccc(Cl)c2)no1 ZINC000102925174 560834203 /nfs/dbraw/zinc/83/42/03/560834203.db2.gz HFSSMRGYVRPMFG-LFVOPCPISA-N -1 0 408.841 4.571 50 30 HJEARM O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000104121987 560848413 /nfs/dbraw/zinc/84/84/13/560848413.db2.gz LDVCJRAILAGZKO-JBCNATCCSA-N -1 0 403.865 4.962 50 30 HJEARM CCOc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(C)cc4)cs3)c2=O)cc1 ZINC000006892437 569174328 /nfs/dbraw/zinc/17/43/28/569174328.db2.gz QAEYFVNKPBMEMB-LKUDQCMESA-N -1 0 419.510 4.708 50 30 HJEARM CCC[C@@H](C)N1Cc2ccc([N-]S(=O)(=O)c3ccc(C#N)cc3Cl)cc2C1 ZINC000241435148 569307422 /nfs/dbraw/zinc/30/74/22/569307422.db2.gz NLBYVVKJJNCJRZ-CQSZACIVSA-N -1 0 403.935 4.517 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1cc2ccccc2o1 ZINC000008827760 571122493 /nfs/dbraw/zinc/12/24/93/571122493.db2.gz CSCRXXVEUCNFQX-SFHVURJKSA-N -1 0 420.421 4.811 50 30 HJEARM C=C(C)Cn1c(COc2cc(C)c(Cl)cc2C(C)C)nnc1SCC(=O)[O-] ZINC000000945526 518639436 /nfs/dbraw/zinc/63/94/36/518639436.db2.gz XOFJCEZMYOBZML-UHFFFAOYSA-N -1 0 409.939 4.695 50 30 HJEARM CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000017527457 519982532 /nfs/dbraw/zinc/98/25/32/519982532.db2.gz XPCBQARLSPQUSM-SFHVURJKSA-N -1 0 422.522 4.636 50 30 HJEARM COc1cc(/C=C2\C[C@@H](C)Cc3c2nc2ccccc2c3C(=O)[O-])ccc1OCC#N ZINC000006901460 521966640 /nfs/dbraw/zinc/96/66/40/521966640.db2.gz ZQIPWMPBDJSRPM-OVGFGYAMSA-N -1 0 414.461 4.967 50 30 HJEARM Cc1nc(COc2ccc(/C=C/C(=O)c3ccc(O[C@H](C)C(=O)[O-])cc3)cc2)cs1 ZINC000039982752 526906179 /nfs/dbraw/zinc/90/61/79/526906179.db2.gz BAVLGYPDHNNOPQ-FDYAIDJWSA-N -1 0 423.490 4.779 50 30 HJEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2)s1 ZINC000001132867 557199323 /nfs/dbraw/zinc/19/93/23/557199323.db2.gz IEJPJGMQUSAAPD-OAHLLOKOSA-N -1 0 411.508 4.506 50 30 HJEARM CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(Cl)c2)c(O)c1 ZINC000005643981 557666071 /nfs/dbraw/zinc/66/60/71/557666071.db2.gz OFWUHDMAQIIHPW-CIAFOILYSA-N -1 0 401.923 4.695 50 30 HJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(C)cc2)cc1 ZINC000019831034 558291452 /nfs/dbraw/zinc/29/14/52/558291452.db2.gz IOLVOCKLZKDXGB-JOCHJYFZSA-N -1 0 421.493 4.527 50 30 HJEARM O=c1c(N=Nc2ccccc2Br)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000012376579 558392152 /nfs/dbraw/zinc/39/21/52/558392152.db2.gz LHGROWSPLMMVDV-GFMRDNFCSA-N -1 0 419.282 4.668 50 30 HJEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000013563325 558540711 /nfs/dbraw/zinc/54/07/11/558540711.db2.gz DMQRJIPAHALPBU-QLYXXIJNSA-N -1 0 416.868 4.762 50 30 HJEARM Cc1cccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)S2)c1 ZINC000004491828 558609697 /nfs/dbraw/zinc/60/96/97/558609697.db2.gz BZEXJWYMFNMMLP-XDHOZWIPSA-N -1 0 404.447 4.845 50 30 HJEARM CN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)S/C1=N/c1ccccc1 ZINC000004576153 558753134 /nfs/dbraw/zinc/75/31/34/558753134.db2.gz GTUKOAUUXYPAQB-PIJRJAKLSA-N -1 0 404.447 4.879 50 30 HJEARM N#Cc1c(=O)[n-]c(Nc2ccc(Cl)cc2)nc1-c1cccc(OC(F)(F)F)c1 ZINC000167668237 560728981 /nfs/dbraw/zinc/72/89/81/560728981.db2.gz FHUOMSGEALZXCH-UHFFFAOYSA-N -1 0 406.751 4.604 50 30 HJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2)C1=C([O-])c1ccco1 ZINC000102798741 560828061 /nfs/dbraw/zinc/82/80/61/560828061.db2.gz MHCZIJKDDVTKMD-SELCWUDQSA-N -1 0 420.421 4.655 50 30 HJEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1cccc(Cl)c1 ZINC000002792259 568810096 /nfs/dbraw/zinc/81/00/96/568810096.db2.gz XJYHFLPFEWVSPI-LSFURLLWSA-N -1 0 424.860 4.628 50 30 HJEARM C=C(C)COc1ccc(-c2c3c[nH]nc3nc3c4ccc(O)c([O-])c4oc32)cc1OC ZINC000217855654 568916536 /nfs/dbraw/zinc/91/65/36/568916536.db2.gz IUYOQKIQSVMGEV-UHFFFAOYSA-N -1 0 417.421 4.899 50 30 biogenic HJEARM Oc1csc(NN=Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)n1 ZINC000001757657 569052058 /nfs/dbraw/zinc/05/20/58/569052058.db2.gz DGDAWUJVVUNEIL-FOKLQQMPSA-N -1 0 409.898 4.625 50 30 HJEARM CN(C)c1ccc(/C=N/c2ccccc2NC(=O)[C@H]2CC[C@](C)(C(=O)[O-])C2(C)C)cc1 ZINC000006515127 569062538 /nfs/dbraw/zinc/06/25/38/569062538.db2.gz JUZYWGKZTHKIAO-FDWBYLDESA-N -1 0 421.541 4.969 50 30 HJEARM CCC[C@@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])sc2C1 ZINC000006936801 569185242 /nfs/dbraw/zinc/18/52/42/569185242.db2.gz IXYYTIRVSISIQX-OIISXLGYSA-N -1 0 400.544 4.910 50 30 HJEARM CCC[C@@H]1CCc2c(C#N)c(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])sc2C1 ZINC000006936804 569185260 /nfs/dbraw/zinc/18/52/60/569185260.db2.gz IXYYTIRVSISIQX-PVAVHDDUSA-N -1 0 400.544 4.910 50 30 HJEARM CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])c2C#N)cc1 ZINC000239235495 569231733 /nfs/dbraw/zinc/23/17/33/569231733.db2.gz WBTZSVMEBLOJEW-GDIGMMSISA-N -1 0 424.566 5.938 50 30 HJEARM CN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252596733 569296554 /nfs/dbraw/zinc/29/65/54/569296554.db2.gz CMAPOUMDERJPKR-SVQIGFJBSA-N -1 0 407.278 4.925 50 30 HJEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000252599915 569296788 /nfs/dbraw/zinc/29/67/88/569296788.db2.gz DMQRJIPAHALPBU-UHFFFAOYSA-N -1 0 416.868 4.762 50 30 HJEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2c(OC)ccc3ccccc32)cc1OC ZINC000001476015 557269855 /nfs/dbraw/zinc/26/98/55/557269855.db2.gz UTPDYPVJVWEJSZ-YDZHTSKRSA-N -1 0 420.494 4.669 50 30 HJEARM Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)S2)cc1C ZINC000005532361 557659988 /nfs/dbraw/zinc/65/99/88/557659988.db2.gz QSWGNXLABLKGBE-MOSHPQCFSA-N -1 0 417.490 4.684 50 30 HJEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)cc1Br ZINC000005601260 557664594 /nfs/dbraw/zinc/66/45/94/557664594.db2.gz QXVIBSRGSSWZKX-VXLYETTFSA-N -1 0 403.305 4.569 50 30 HJEARM COC(C)(C)C(=O)C(C(=CC(=O)c1ccccc1)C(C)(C)OC)=C([O-])c1ccccc1 ZINC000006211572 558582855 /nfs/dbraw/zinc/58/28/55/558582855.db2.gz SZTDQPLEAFDAOO-XPUAKXTGSA-N -1 0 422.521 4.714 50 30 HJEARM Cc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102799952 560828258 /nfs/dbraw/zinc/82/82/58/560828258.db2.gz DJYGIDDVKPEDHQ-HVESIFNPSA-N -1 0 410.882 4.731 50 30 HJEARM CC(C)C(=O)NC([N-]c1sc2c(c1C#N)CCCC2)(C(F)(F)F)C(F)(F)F ZINC000000721262 568466251 /nfs/dbraw/zinc/46/62/51/568466251.db2.gz HVXZBGVLRVFSJZ-UHFFFAOYSA-N -1 0 413.387 4.504 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc(Cl)c2)no1 ZINC000005800515 568735505 /nfs/dbraw/zinc/73/55/05/568735505.db2.gz QZBDUGKBVRGLLY-SFHVURJKSA-N -1 0 412.804 4.558 50 30 HJEARM CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCC(=O)[O-])c1 ZINC000004118897 568944564 /nfs/dbraw/zinc/94/45/64/568944564.db2.gz XHHANBHGOSGRNQ-UHFFFAOYSA-N -1 0 424.493 4.550 50 30 HJEARM Cc1c2ccc(C(F)(F)F)nc2sc1C([O-])=C(C#N)c1nc2ccccc2[nH]1 ZINC000089568297 569070366 /nfs/dbraw/zinc/07/03/66/569070366.db2.gz SGPYCDQNGGIOAX-NSHDSACASA-N -1 0 400.385 4.990 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccs2)sc1C ZINC000009271676 571244409 /nfs/dbraw/zinc/24/44/09/571244409.db2.gz RRSMAMHOMXEAKB-MRXNPFEDSA-N -1 0 414.483 4.743 50 30 HJEARM C#CCOc1cccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)c1 ZINC000015107138 518332559 /nfs/dbraw/zinc/33/25/59/518332559.db2.gz LUNHFAPRYRMDAQ-QGZVFWFLSA-N -1 0 403.459 4.599 50 30 HJEARM CCOc1ccc2nc(N=Cc3cc(Br)cc([N+](=O)[O-])c3[O-])sc2c1 ZINC000252679883 521302932 /nfs/dbraw/zinc/30/29/32/521302932.db2.gz SNSBBBGLHNVSHJ-UHFFFAOYSA-N -1 0 422.260 4.822 50 30 HJEARM O=S(=O)([N-]c1nccs1)c1ccc(-c2ccc(C=NNc3ccccc3)o2)cc1 ZINC000009763719 527259696 /nfs/dbraw/zinc/25/96/96/527259696.db2.gz ULRKFBMKSSZXEP-HYARGMPZSA-N -1 0 424.507 4.650 50 30 HJEARM Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000001097021 557178157 /nfs/dbraw/zinc/17/81/57/557178157.db2.gz LXTBSRWCRLVODC-WGOQTCKBSA-N -1 0 417.509 4.688 50 30 HJEARM CCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1 ZINC000002079058 557308819 /nfs/dbraw/zinc/30/88/19/557308819.db2.gz RMSBMXMDRBQJEY-UHFFFAOYSA-N -1 0 423.465 4.703 50 30 HJEARM Cc1cccc(/N=C2\NC(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)S2)c1C ZINC000005533159 557659958 /nfs/dbraw/zinc/65/99/58/557659958.db2.gz JDMYZYNIOWMSGW-MOSHPQCFSA-N -1 0 417.490 4.684 50 30 HJEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cc(C)ccc4C)c3=O)n2)cc1 ZINC000006425915 557701968 /nfs/dbraw/zinc/70/19/68/557701968.db2.gz VLSSTVDBODBAAB-LKUDQCMESA-N -1 0 419.510 4.626 50 30 HJEARM CC(C)c1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000008996665 557818111 /nfs/dbraw/zinc/81/81/11/557818111.db2.gz PWEGGULJXFNEIE-MRXNPFEDSA-N -1 0 411.508 4.506 50 30 HJEARM O=c1c(N=Nc2ccc(Br)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000013574623 558543269 /nfs/dbraw/zinc/54/32/69/558543269.db2.gz KOOWSMUIUKBHGO-GFMRDNFCSA-N -1 0 419.282 4.668 50 30 HJEARM CN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000004698930 558907007 /nfs/dbraw/zinc/90/70/07/558907007.db2.gz RIICHEVSUBYCMM-NUFACVACSA-N -1 0 407.278 4.925 50 30 HJEARM C=CC[C@]1(C#N)C(SCC(=O)[O-])=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 ZINC000004784897 559063581 /nfs/dbraw/zinc/06/35/81/559063581.db2.gz YLYZDZSBUVVMAC-NFBKMPQASA-N -1 0 408.523 4.729 50 30 HJEARM O=CC(N=Nc1cc(Cl)cc(Cl)c1)=C([O-])c1ccc(Br)cc1 ZINC000100395015 559198545 /nfs/dbraw/zinc/19/85/45/559198545.db2.gz ZEFCSGSZLAJTOI-XSFVSMFZSA-N -1 0 400.059 4.606 50 30 HJEARM O=S(=O)(c1ccc(N=Cc2cc(Cl)cc(Cl)c2[O-])cc1)N1CCCCC1 ZINC000252463028 559277240 /nfs/dbraw/zinc/27/72/40/559277240.db2.gz YHNZWTOHFSOLOA-UHFFFAOYSA-N -1 0 413.326 4.624 50 30 HJEARM O=C1N/C(=N/c2ccccc2)S/C1=C\c1cc(Br)cc(Cl)c1[O-] ZINC000005556967 560613211 /nfs/dbraw/zinc/61/32/11/560613211.db2.gz SOXPHOKNVXFKFW-QPEQYQDCSA-N -1 0 409.692 4.700 50 30 HJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1cccc2ccccc21 ZINC000102858418 560831181 /nfs/dbraw/zinc/83/11/81/560831181.db2.gz LPUWJQAVKMLFLM-JBCNATCCSA-N -1 0 421.880 4.561 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2F)sc1C ZINC000102878488 560833495 /nfs/dbraw/zinc/83/34/95/560833495.db2.gz IJTBUUYVTKOQMI-IBOXJLQUSA-N -1 0 414.483 4.587 50 30 HJEARM COCCCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1cccc2ccccc21 ZINC000102880668 560833825 /nfs/dbraw/zinc/83/38/25/560833825.db2.gz HWEYNUAOHMZZHJ-AYWGPLOBSA-N -1 0 415.489 4.606 50 30 HJEARM O=C1C(=O)N(Cc2ccco2)[C@@H](c2cccc(F)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102887238 560834220 /nfs/dbraw/zinc/83/42/20/560834220.db2.gz ARDNTQJLPVQTNK-WOOAAIBNSA-N -1 0 411.816 4.694 50 30 HJEARM Cc1ccc(C)c(N=C2C=C(NS(=O)(=O)c3cccs3)c3ccccc3C2=O)c1 ZINC000103746532 560844226 /nfs/dbraw/zinc/84/42/26/560844226.db2.gz OWBICSMKLQSPCR-LYBHJNIJSA-N -1 0 422.531 4.735 50 30 HJEARM CCN(C(=O)c1cc(Cl)cc(Br)c1[O-])[C@@H](C)c1ccc(C#N)cc1 ZINC000096004310 568682124 /nfs/dbraw/zinc/68/21/24/568682124.db2.gz DMDGFSNYDDKTFO-NSHDSACASA-N -1 0 407.695 4.903 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000000934473 568751622 /nfs/dbraw/zinc/75/16/22/568751622.db2.gz FEVXRRLOHFCPSF-INIZCTEOSA-N -1 0 414.845 4.719 50 30 HJEARM CCOC(=O)c1c(/N=C/c2cc(Cl)cc(Cl)c2[O-])sc2c1CCN(C)C2 ZINC000001308770 568913537 /nfs/dbraw/zinc/91/35/37/568913537.db2.gz AYKCAUXLMWXXDT-ODCIPOBUSA-N -1 0 413.326 4.676 50 30 HJEARM CCc1ccc(O)c(/N=C/c2cc(Cl)cc(I)c2[O-])c1 ZINC000001434309 568942108 /nfs/dbraw/zinc/94/21/08/568942108.db2.gz JYVRVWRQRFHZPP-QGMBQPNBSA-N -1 0 401.631 4.669 50 30 HJEARM Cc1c(/C=C2/SC(=Nc3ccc(C)cc3)N(C)C2=O)c2ccccc2n1CC(=O)[O-] ZINC000252612717 569300552 /nfs/dbraw/zinc/30/05/52/569300552.db2.gz IUWXHZPLERWUNR-KRCJOYDVSA-N -1 0 419.506 4.577 50 30 HJEARM O=[N+]([O-])c1cc(Br)cc(C=Nc2ccc(Br)cc2)c1[O-] ZINC000252625051 569309881 /nfs/dbraw/zinc/30/98/81/569309881.db2.gz QBUCPFCOEZONJE-UHFFFAOYSA-N -1 0 400.026 4.576 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccs2)sc1C ZINC000009271677 571244384 /nfs/dbraw/zinc/24/43/84/571244384.db2.gz RRSMAMHOMXEAKB-INIZCTEOSA-N -1 0 414.483 4.743 50 30 HJEARM C=CCN(CC=C)c1cc(C(=O)[O-])c2cc(NC(=O)c3cccc(C)c3)ccc2n1 ZINC000033010289 518773209 /nfs/dbraw/zinc/77/32/09/518773209.db2.gz FDTBHLGSKOWDBZ-UHFFFAOYSA-N -1 0 401.466 4.672 50 30 HJEARM O=[N+]([O-])c1cccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1[O-] ZINC000004996455 557622678 /nfs/dbraw/zinc/62/26/78/557622678.db2.gz OAAREHKLNWLTTK-IWIPYMOSSA-N -1 0 411.421 4.870 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(Cl)cc1 ZINC000012462013 558419106 /nfs/dbraw/zinc/41/91/06/558419106.db2.gz XHTDSPSEWVSJSX-MOHJPFBDSA-N -1 0 409.902 4.963 50 30 HJEARM C=CC[C@]1(C#N)C(SCC(=O)[O-])=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 ZINC000004784896 559063599 /nfs/dbraw/zinc/06/35/99/559063599.db2.gz YLYZDZSBUVVMAC-NZQKXSOJSA-N -1 0 408.523 4.729 50 30 HJEARM Cc1cc(NN=Cc2cc(Cl)cc(Cl)c2[O-])nc(NCc2ccccc2)n1 ZINC000004812337 559069406 /nfs/dbraw/zinc/06/94/06/559069406.db2.gz QFICRPXNOJGURQ-FOKLQQMPSA-N -1 0 402.285 4.856 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(F)cc1 ZINC000100527838 559136166 /nfs/dbraw/zinc/13/61/66/559136166.db2.gz XOXWBPGRLHJGNG-JJIBRWJFSA-N -1 0 413.865 4.793 50 30 HJEARM O=C(C(/C=N/[O-])=NNc1cc(Cl)cc(Cl)c1)c1ccc(Br)cc1 ZINC000100467974 559204190 /nfs/dbraw/zinc/20/41/90/559204190.db2.gz WOEMKWWWQRPHKY-MWQMANNASA-N -1 0 415.074 4.867 50 30 HJEARM Cc1ccc(N=NC(C(=O)C(F)(F)F)=C([O-])c2ccc(Br)cc2)cc1 ZINC000100834065 560759655 /nfs/dbraw/zinc/75/96/55/560759655.db2.gz BTGWCCGTDZCJRT-OEAKJJBVSA-N -1 0 413.193 4.540 50 30 HJEARM O=C(C(C=Nc1ccc(Br)cc1)=C([O-])c1cccs1)C(F)(F)F ZINC000100862362 560760415 /nfs/dbraw/zinc/76/04/15/560760415.db2.gz UTUQCVOHMPDHOB-FLIBITNWSA-N -1 0 404.207 4.821 50 30 HJEARM COc1ccc(OC)c(N=C(C)c2c(C)[n-]n(-c3nc4ccccc4s3)c2=O)c1 ZINC000018250820 560785432 /nfs/dbraw/zinc/78/54/32/560785432.db2.gz HLKARAYSVDEJLY-WSDLNYQXSA-N -1 0 408.483 4.654 50 30 HJEARM CCc1ccc(-n2c(=O)c(C=Nc3ccc(F)c(Cl)c3)c([O-])[nH]c2=S)cc1 ZINC000101602327 560797335 /nfs/dbraw/zinc/79/73/35/560797335.db2.gz KTNCZDXLRJRJFJ-LSHDLFTRSA-N -1 0 403.866 4.706 50 30 HJEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102531131 560813384 /nfs/dbraw/zinc/81/33/84/560813384.db2.gz HUXVCKLYIREACG-NHFXJNLRSA-N -1 0 413.901 4.532 50 30 HJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102802016 560828762 /nfs/dbraw/zinc/82/87/62/560828762.db2.gz IRCJQGYIPRZHFF-NHFXJNLRSA-N -1 0 404.853 4.670 50 30 HJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000104106277 560848274 /nfs/dbraw/zinc/84/82/74/560848274.db2.gz WBJWXDSNUHATSQ-MRJHHRETSA-N -1 0 405.400 4.900 50 30 HJEARM COc1ccc(C(=O)/C=C/c2ccccc2OC(F)F)cc1CSCC(=O)[O-] ZINC000005269440 568442950 /nfs/dbraw/zinc/44/29/50/568442950.db2.gz REMKWEUTDRNRSF-SOFGYWHQSA-N -1 0 408.422 4.511 50 30 HJEARM O=C([O-])c1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 ZINC000006059060 568990107 /nfs/dbraw/zinc/99/01/07/568990107.db2.gz YJERZTWILLUUHS-WYMPLXKRSA-N -1 0 408.479 4.599 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(C)cc1C ZINC000006438737 569050749 /nfs/dbraw/zinc/05/07/49/569050749.db2.gz CUZWGOOEICQHOP-LKUDQCMESA-N -1 0 403.511 4.926 50 30 HJEARM Oc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1cccc(Cl)c1 ZINC000006057884 569273048 /nfs/dbraw/zinc/27/30/48/569273048.db2.gz VQSMLXPNBZFOFD-QGMBQPNBSA-N -1 0 409.696 4.611 50 30 HJEARM Cc1c(/C=C2\SC(=Nc3ccc(C)cc3)N(C)C2=O)c2ccccc2n1CC(=O)[O-] ZINC000252612715 569300537 /nfs/dbraw/zinc/30/05/37/569300537.db2.gz IUWXHZPLERWUNR-HTHTTXKWSA-N -1 0 419.506 4.577 50 30 HJEARM CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253499512 569382116 /nfs/dbraw/zinc/38/21/16/569382116.db2.gz ISWWOVSADRRNCB-XPWQUVOJSA-N -1 0 416.558 4.931 50 30 biogenic HJEARM Cc1nc(-c2ccccc2)sc1C([O-])=C1[C@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N ZINC000012953770 569405253 /nfs/dbraw/zinc/40/52/53/569405253.db2.gz ITWHASFVDJHMHL-ROUUACIJSA-N -1 0 414.446 4.657 50 30 HJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000008771400 571117185 /nfs/dbraw/zinc/11/71/85/571117185.db2.gz DKKJLDFRMUFTCE-KRWDZBQOSA-N -1 0 410.882 4.888 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000001088072 557176939 /nfs/dbraw/zinc/17/69/39/557176939.db2.gz PNDYBHBJLRGCNV-RTWAWAEBSA-N -1 0 411.490 4.596 50 30 HJEARM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000001305095 557254452 /nfs/dbraw/zinc/25/44/52/557254452.db2.gz UHCONLRSHXQHRS-HXUWFJFHSA-N -1 0 409.442 4.531 50 30 HJEARM COc1ccc(OC)c([C@H]2Nc3ccc(C(=O)[O-])cc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004739569 557590241 /nfs/dbraw/zinc/59/02/41/557590241.db2.gz WZVWQTIRCQIQOW-JOCHJYFZSA-N -1 0 422.481 4.624 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)no1 ZINC000013124745 558518342 /nfs/dbraw/zinc/51/83/42/558518342.db2.gz MSFQDBGUEJNJAY-GOSISDBHSA-N -1 0 412.804 4.558 50 30 HJEARM C/C(=N\Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1c([O-])cc(C)oc1=O ZINC000100334481 559134256 /nfs/dbraw/zinc/13/42/56/559134256.db2.gz SAMUKGWTHALUCH-AUEPDCJTSA-N -1 0 409.389 4.632 50 30 HJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102801253 560828630 /nfs/dbraw/zinc/82/86/30/560828630.db2.gz SJGJWMNQNQFHOJ-HVESIFNPSA-N -1 0 410.882 4.731 50 30 HJEARM O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000102801494 560828655 /nfs/dbraw/zinc/82/86/55/560828655.db2.gz WEPMCFQEMARPTC-JBCNATCCSA-N -1 0 403.865 4.962 50 30 HJEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(Br)cc2)cc1 ZINC000005900418 568828817 /nfs/dbraw/zinc/82/88/17/568828817.db2.gz MAUKJMVLXCPVHJ-YBFXNURJSA-N -1 0 403.305 4.651 50 30 HJEARM O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc([O-])c(-c3nc4ccccc4o3)c1)OCO2 ZINC000001434921 568942715 /nfs/dbraw/zinc/94/27/15/568942715.db2.gz CRYWCCGZNYJKAF-LSHDLFTRSA-N -1 0 403.350 4.588 50 30 HJEARM COc1ccc(-c2cc(-c3ccc(Cl)c(Cl)c3)[n-]c(=O)c2C#N)cc1OC ZINC000006304444 569038713 /nfs/dbraw/zinc/03/87/13/569038713.db2.gz XMXAQGKMNZWNOJ-UHFFFAOYSA-N -1 0 401.249 4.905 50 30 HJEARM Cc1cc(=O)oc2c(C=Nc3ccc(Br)c4cccnc34)c([O-])ccc12 ZINC000252612731 569300575 /nfs/dbraw/zinc/30/05/75/569300575.db2.gz IVAFMTVFMRJLSF-UHFFFAOYSA-N -1 0 409.239 4.868 50 30 HJEARM CN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=Nc1ccc(Cl)c(C(=O)[O-])c1 ZINC000252624745 569309887 /nfs/dbraw/zinc/30/98/87/569309887.db2.gz PUITXMXQJSWYSR-SVQIGFJBSA-N -1 0 407.278 4.925 50 30 HJEARM CCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cnccn2)c1=O ZINC000002319518 569374547 /nfs/dbraw/zinc/37/45/47/569374547.db2.gz GXRCZNUMISGUBY-UHFFFAOYSA-N -1 0 408.502 4.500 50 30 HJEARM Cc1nc(-c2ccccc2)sc1C([O-])=C1[C@@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N ZINC000012953791 569405244 /nfs/dbraw/zinc/40/52/44/569405244.db2.gz ITWHASFVDJHMHL-MSOLQXFVSA-N -1 0 414.446 4.657 50 30 HJEARM Cc1csc(C(C#N)=C([O-])c2cc(-c3ccccc3)c(N3CCOCC3)s2)n1 ZINC000040089620 571159659 /nfs/dbraw/zinc/15/96/59/571159659.db2.gz BZRDMPSRKYANPK-QGZVFWFLSA-N -1 0 409.536 4.507 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccccc2F)no1 ZINC000009375002 525048610 /nfs/dbraw/zinc/04/86/10/525048610.db2.gz CPDYOGWQCMSLJX-FQEVSTJZSA-N -1 0 418.380 4.651 50 30 HJEARM O=C([O-])c1ccc(NN=Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1 ZINC000005015454 557626016 /nfs/dbraw/zinc/62/60/16/557626016.db2.gz ODOKEKPNQQNHCP-ZMOGYAJESA-N -1 0 404.857 4.882 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc(Cl)cc1 ZINC000009237559 557831839 /nfs/dbraw/zinc/83/18/39/557831839.db2.gz DJRQMAWXENPLKT-INIZCTEOSA-N -1 0 414.845 4.719 50 30 HJEARM O=[N+]([O-])c1ccc([O-])c(CN=Nc2nc(-c3ccc(Br)cc3)cs2)c1 ZINC000019774642 558280809 /nfs/dbraw/zinc/28/08/09/558280809.db2.gz FAZICSVZVJYVLS-QGMBQPNBSA-N -1 0 419.260 4.632 50 30 HJEARM O=C(NC([N-]c1ccc(Cl)cn1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 ZINC000019944253 558314578 /nfs/dbraw/zinc/31/45/78/558314578.db2.gz PXUSSKVQZWMXHX-UHFFFAOYSA-N -1 0 415.696 4.537 50 30 HJEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2Br)c1 ZINC000009013932 559067609 /nfs/dbraw/zinc/06/76/09/559067609.db2.gz LEMAZMLIWWERPU-YBFXNURJSA-N -1 0 403.305 4.651 50 30 HJEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2F)c1 ZINC000009320420 559073543 /nfs/dbraw/zinc/07/35/43/559073543.db2.gz XCSYUYVTPUDFQZ-KEBDBYFISA-N -1 0 421.295 4.790 50 30 HJEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000102457522 559150473 /nfs/dbraw/zinc/15/04/73/559150473.db2.gz JITIZDIYZLZOHX-MTDXEUNCSA-N -1 0 424.504 4.609 50 30 HJEARM O=[N+]([O-])c1cc(C=Nc2ccc3[nH]c(-c4ccccc4)nc3c2)c([O-])c([N+](=O)[O-])c1 ZINC000003162171 560772452 /nfs/dbraw/zinc/77/24/52/560772452.db2.gz ISSYRUASMNQFLG-SRZZPIQSSA-N -1 0 403.354 4.503 50 30 HJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102802017 560828757 /nfs/dbraw/zinc/82/87/57/560828757.db2.gz IRCJQGYIPRZHFF-YDJIHCHBSA-N -1 0 404.853 4.670 50 30 HJEARM CCNc1c2ccccc2oc(=O)c1/N=C(\[O-])Nc1ccc(Br)cc1F ZINC000045896278 568421314 /nfs/dbraw/zinc/42/13/14/568421314.db2.gz VARRVNCKZUDFKQ-UHFFFAOYSA-N -1 0 420.238 4.784 50 30 HJEARM C=CCOc1c(Br)cc(CNc2cccc(C(=O)[O-])c2)cc1OCC ZINC000002861170 568509486 /nfs/dbraw/zinc/50/94/86/568509486.db2.gz TVSKAMUOBDUNFK-UHFFFAOYSA-N -1 0 406.276 4.723 50 30 HJEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(-c3nc4ncccc4o3)ccc2C)c1[O-] ZINC000004046728 568880387 /nfs/dbraw/zinc/88/03/87/568880387.db2.gz LDVFUPCCYNKSAT-WYMPLXKRSA-N -1 0 418.409 4.961 50 30 HJEARM O=C(Nc1ccc(Cl)cc1Cl)C(=N[O-])C(=O)Nc1ccc(Cl)cc1Cl ZINC000001410192 568929980 /nfs/dbraw/zinc/92/99/80/568929980.db2.gz OQGDOEDFJANHID-UHFFFAOYSA-N -1 0 421.067 4.708 50 30 HJEARM CSc1[n-]c(=O)c(C(=O)N2CCC[C@H]2c2ccc(Cl)c(Cl)c2)cc1C#N ZINC000083992814 568932410 /nfs/dbraw/zinc/93/24/10/568932410.db2.gz KPYDHTZWLBFYJV-HNNXBMFYSA-N -1 0 408.310 4.665 50 30 HJEARM Cc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c2)c1 ZINC000015910831 569020771 /nfs/dbraw/zinc/02/07/71/569020771.db2.gz RBHGMMHTYKHOJY-UHFFFAOYSA-N -1 0 422.440 4.747 50 30 HJEARM C#CCOc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)c1 ZINC000064797727 569096595 /nfs/dbraw/zinc/09/65/95/569096595.db2.gz NKVOWQNUIVLQOY-KRWDZBQOSA-N -1 0 421.449 4.739 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc(C)c1Cl ZINC000252461747 569286817 /nfs/dbraw/zinc/28/68/17/569286817.db2.gz NQNNFNHPFYKAOD-UHFFFAOYSA-N -1 0 409.902 4.963 50 30 HJEARM O=c1c(N=Nc2ccc(Br)cc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000252617218 569301548 /nfs/dbraw/zinc/30/15/48/569301548.db2.gz KOOWSMUIUKBHGO-UHFFFAOYSA-N -1 0 419.282 4.668 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)no1 ZINC000008997039 571209102 /nfs/dbraw/zinc/20/91/02/571209102.db2.gz FQAXBGFUSZFPNI-IBGZPJMESA-N -1 0 408.841 4.728 50 30 HJEARM COc1ccc(OC)c([C@@H]2Nc3ccc(C(=O)[O-])cc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004739568 557590264 /nfs/dbraw/zinc/59/02/64/557590264.db2.gz WZVWQTIRCQIQOW-QFIPXVFZSA-N -1 0 422.481 4.624 50 30 HJEARM CCc1n[n-]c(=S)n1N=Cc1ccc(OCc2c(C)cc(C)cc2C)c(OC)c1 ZINC000005576560 557662763 /nfs/dbraw/zinc/66/27/63/557662763.db2.gz HCPMQSKYBHKIMM-FSJBWODESA-N -1 0 410.543 4.898 50 30 HJEARM COc1ccc(-c2[n-]oc(=O)c2N=Nc2ccc(-c3ccc(Cl)cc3)cc2)cc1 ZINC000006645369 557711863 /nfs/dbraw/zinc/71/18/63/557711863.db2.gz CYUQXZFWZBVYSO-DAFNUICNSA-N -1 0 405.841 4.745 50 30 HJEARM CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])sc2C1 ZINC000004646580 558957575 /nfs/dbraw/zinc/95/75/75/558957575.db2.gz VQOQZXAILINBCF-IMJJTQAJSA-N -1 0 402.560 4.990 50 30 HJEARM CC(=O)C(C(=O)Nc1c(C)cccc1C(C)C)=C1C(=O)c2ccccc2C([O-])=C1Cl ZINC000100721582 559138307 /nfs/dbraw/zinc/13/83/07/559138307.db2.gz UIAABKFMHDYHBV-GOSISDBHSA-N -1 0 423.896 4.834 50 30 HJEARM O=c1c(N=Nc2ccccc2Br)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000252461210 559277190 /nfs/dbraw/zinc/27/71/90/559277190.db2.gz LHGROWSPLMMVDV-UHFFFAOYSA-N -1 0 419.282 4.668 50 30 HJEARM O=C(c1ccccc1)c1cc(Cl)ccc1N=Cc1c(=O)oc2ccccc2c1[O-] ZINC000100915028 560762622 /nfs/dbraw/zinc/76/26/22/560762622.db2.gz CRPPIWYPKOKEOO-AQTBWJFISA-N -1 0 403.821 4.669 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccc(Cl)c2)no1 ZINC000006498788 560875433 /nfs/dbraw/zinc/87/54/33/560875433.db2.gz BISMJKPQMSNGKG-LJQANCHMSA-N -1 0 408.841 4.728 50 30 HJEARM Cc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)o1 ZINC000000796064 568481345 /nfs/dbraw/zinc/48/13/45/568481345.db2.gz ONXQWSOZKQQZHI-SFHVURJKSA-N -1 0 420.446 4.882 50 30 HJEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccco2)o1 ZINC000000796068 568481360 /nfs/dbraw/zinc/48/13/60/568481360.db2.gz RIXYKGZLKVGKHO-SFHVURJKSA-N -1 0 420.446 4.882 50 30 HJEARM [O-]c1c(Br)cc(Br)cc1/C=N/C1=NN(c2ccccc2)CC1 ZINC000004210453 568951939 /nfs/dbraw/zinc/95/19/39/568951939.db2.gz ACBHTRUGYUVYIZ-VXLYETTFSA-N -1 0 423.108 4.560 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1c(C)cc(C)cc1C ZINC000008435105 569003066 /nfs/dbraw/zinc/00/30/66/569003066.db2.gz NKBVSFNSPRYONE-LKUDQCMESA-N -1 0 403.511 4.926 50 30 HJEARM CCC[C@H](C)N1Cc2ccc([N-]S(=O)(=O)c3ccc(C#N)cc3Cl)cc2C1 ZINC000241435147 569307386 /nfs/dbraw/zinc/30/73/86/569307386.db2.gz NLBYVVKJJNCJRZ-AWEZNQCLSA-N -1 0 403.935 4.517 50 30 HJEARM CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253500234 569382246 /nfs/dbraw/zinc/38/22/46/569382246.db2.gz ZXQPFGVRKHFTFV-DPMVYSIVSA-N -1 0 417.546 4.728 50 30 biogenic HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2cccs2)no1 ZINC000008996410 571208885 /nfs/dbraw/zinc/20/88/85/571208885.db2.gz GYMFLWNHLLUCCZ-LJQANCHMSA-N -1 0 424.478 4.615 50 30 HJEARM CCN(CC)c1ccc(C([N-]C(=O)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 ZINC000002052691 557301625 /nfs/dbraw/zinc/30/16/25/557301625.db2.gz HQJRGUIQLHULBN-UHFFFAOYSA-N -1 0 410.280 4.531 50 30 HJEARM Cc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000005595798 557663962 /nfs/dbraw/zinc/66/39/62/557663962.db2.gz FADMJFYWKYUQSY-QGZVFWFLSA-N -1 0 410.882 4.888 50 30 HJEARM C/C(=N\NS(=O)(=O)c1ccc(C(C)C)cc1)c1cc(Cl)cc(Cl)c1[O-] ZINC000017082143 558814209 /nfs/dbraw/zinc/81/42/09/558814209.db2.gz GKKNGQPZMGESCO-RGVLZGJSSA-N -1 0 401.315 4.525 50 30 HJEARM CCCCCCCC/C=C/CCCCCCCCNC=C1C(=O)[N-]C(=O)NC1=O ZINC000100499414 559135787 /nfs/dbraw/zinc/13/57/87/559135787.db2.gz BQUBOXDVRWHMAP-MDZDMXLPSA-N -1 0 405.583 4.863 50 30 HJEARM O=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4cccc(F)c4)oc3c2)c([O-])c([N+](=O)[O-])c1 ZINC000003113288 559188155 /nfs/dbraw/zinc/18/81/55/559188155.db2.gz QTHCFINUDFHIOB-LSHDLFTRSA-N -1 0 422.328 4.907 50 30 HJEARM N#Cc1c(=O)[n-]c(SCCCCOc2ccc(Cl)cc2)nc1-c1ccccc1 ZINC000005238209 560548618 /nfs/dbraw/zinc/54/86/18/560548618.db2.gz OEUJBIBQBKIKPG-UHFFFAOYSA-N -1 0 411.914 4.913 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccc(Cl)c2)no1 ZINC000017969399 560732775 /nfs/dbraw/zinc/73/27/75/560732775.db2.gz BISMJKPQMSNGKG-IBGZPJMESA-N -1 0 408.841 4.728 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000102719455 560823575 /nfs/dbraw/zinc/82/35/75/560823575.db2.gz CBIUUGBEFJWRIO-IBOXJLQUSA-N -1 0 419.220 4.509 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccs2)sc1C ZINC000102931783 560835580 /nfs/dbraw/zinc/83/55/80/560835580.db2.gz OYGWXODJCLSSBD-IBOXJLQUSA-N -1 0 414.483 4.587 50 30 HJEARM CC/N=C1\S/C(=C\c2ccc(-c3ccc(Cl)cc3C(=O)[O-])o2)C(=O)N1CC ZINC000103467102 560842527 /nfs/dbraw/zinc/84/25/27/560842527.db2.gz SAWWJFNYJDEADG-STCVOBJUSA-N -1 0 404.875 4.610 50 30 HJEARM Cc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3ccccc3Oc3ccccc3)c2)c1 ZINC000003251253 568867912 /nfs/dbraw/zinc/86/79/12/568867912.db2.gz CFZDJVZXNCWLAL-UHFFFAOYSA-N -1 0 422.440 4.747 50 30 HJEARM [O-]c1c(I)cc(Br)cc1/C=N/c1ccc(F)cc1 ZINC000001431051 568939976 /nfs/dbraw/zinc/93/99/76/568939976.db2.gz KJFIWYLAXONFHS-REZTVBANSA-N -1 0 420.019 4.649 50 30 HJEARM C=CCn1c(SCc2n[n-]c(=S)n2-c2ccccc2)nnc1-c1ccccc1 ZINC000013658634 569000503 /nfs/dbraw/zinc/00/05/03/569000503.db2.gz YWQMPOCCILMBRE-UHFFFAOYSA-N -1 0 406.540 4.667 50 30 HJEARM CCC[C@@H]1CCc2c(C#N)c(NC(=O)[C@H]3CC(C)=C(C)C[C@H]3C(=O)[O-])sc2C1 ZINC000239119614 569230358 /nfs/dbraw/zinc/23/03/58/569230358.db2.gz IXYYTIRVSISIQX-HYVNUMGLSA-N -1 0 400.544 4.910 50 30 HJEARM COc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1CSCC(=O)[O-] ZINC000009816272 569394142 /nfs/dbraw/zinc/39/41/42/569394142.db2.gz WKAWUFCLBFWCDD-XBXARRHUSA-N -1 0 421.312 4.672 50 30 HJEARM Cc1cccc2c1nc1[n-]c(NN=Cc3ccc(OCc4ccccc4)cc3)nnc2-1 ZINC000033154922 524968597 /nfs/dbraw/zinc/96/85/97/524968597.db2.gz OBSFXDARIBONRV-QFEZKATASA-N -1 0 408.465 4.840 50 30 HJEARM Cc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000005595806 557664015 /nfs/dbraw/zinc/66/40/15/557664015.db2.gz FADMJFYWKYUQSY-KRWDZBQOSA-N -1 0 410.882 4.888 50 30 HJEARM N#CCCn1nc(-c2ccccc2)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000008626475 557797273 /nfs/dbraw/zinc/79/72/73/557797273.db2.gz FOMFIPBYSRZNGO-UHFFFAOYSA-N -1 0 421.309 4.571 50 30 HJEARM CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])sc2C1 ZINC000004646582 558957600 /nfs/dbraw/zinc/95/76/00/558957600.db2.gz VQOQZXAILINBCF-BPUTZDHNSA-N -1 0 402.560 4.990 50 30 HJEARM COc1cc(N=C(C)c2c(C)[n-]n(-c3nc4ccccc4s3)c2=O)cc(OC)c1 ZINC000096101550 559095401 /nfs/dbraw/zinc/09/54/01/559095401.db2.gz KWJWIKBZNHAEOH-WSDLNYQXSA-N -1 0 408.483 4.654 50 30 HJEARM O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2)C1=C([O-])c1ccco1 ZINC000102798744 560828048 /nfs/dbraw/zinc/82/80/48/560828048.db2.gz MHCZIJKDDVTKMD-GHNGSUTGSA-N -1 0 420.421 4.655 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)no1 ZINC000005800481 568735368 /nfs/dbraw/zinc/73/53/68/568735368.db2.gz MMDJUAMHDDYLIK-GOSISDBHSA-N -1 0 412.804 4.558 50 30 HJEARM COc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1C ZINC000252629561 569311548 /nfs/dbraw/zinc/31/15/48/569311548.db2.gz UJDDEONMKLVXFV-AXUMHFPESA-N -1 0 416.886 4.589 50 30 HJEARM Cc1ccc(-c2nc(SCc3ccc(Br)cc3)[n-]c(=O)c2C#N)cc1 ZINC000009846884 569394254 /nfs/dbraw/zinc/39/42/54/569394254.db2.gz DGOPPGAAOXWPHD-UHFFFAOYSA-N -1 0 412.312 4.672 50 30 HJEARM CCCCCCCCCCCNC(=O)c1c([O-])c2cc(OC)c(OC)cc2[nH]c1=O ZINC000070673750 569413173 /nfs/dbraw/zinc/41/31/73/569413173.db2.gz KKAKVHZDCNKTQY-UHFFFAOYSA-N -1 0 418.534 4.512 50 30 biogenic HJEARM O=[N+]([O-])c1cc(C=Nc2ccc3[nH]c(-c4ccc(F)cc4)nc3c2)c([O-])c([N+](=O)[O-])c1 ZINC000008809497 571120957 /nfs/dbraw/zinc/12/09/57/571120957.db2.gz LPFCMWHKSFUIDD-LSHDLFTRSA-N -1 0 421.344 4.642 50 30 HJEARM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000009412588 571255960 /nfs/dbraw/zinc/25/59/60/571255960.db2.gz FHCKITZRNNDETB-HXUWFJFHSA-N -1 0 422.437 4.538 50 30 HJEARM C=CCSc1nnc([N-]C(=O)c2cc(-c3ccc(OCCCC)cc3)on2)s1 ZINC000046085615 519088452 /nfs/dbraw/zinc/08/84/52/519088452.db2.gz OPJKRCXGNSYVFY-UHFFFAOYSA-N -1 0 416.528 4.902 50 30 HJEARM CCCN(CCC)c1ccc(C=[NH+][N-]c2nnc3c4cccc(C)c4nc-3[n-]2)cc1 ZINC000033942085 521650201 /nfs/dbraw/zinc/65/02/01/521650201.db2.gz HYCIYEJBEWHDHL-IWIPYMOSSA-N -1 0 401.518 4.887 50 30 HJEARM Cc1cc(OCc2ccc(C=Nn3c(=S)[n-]nc3C(F)F)o2)cc(C)c1Cl ZINC000036611374 525374888 /nfs/dbraw/zinc/37/48/88/525374888.db2.gz ITQJIPLRLYWCAC-QPSGOUHRSA-N -1 0 412.849 4.829 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(F)cc2)sc1C ZINC000008837986 526961821 /nfs/dbraw/zinc/96/18/21/526961821.db2.gz LOYMYWWFZCZKIT-MRXNPFEDSA-N -1 0 414.483 4.743 50 30 HJEARM O=C([O-])CCCOc1ccc(C(=O)/C=C/c2cnn(Cc3ccccc3Cl)c2)cc1 ZINC000013010049 527588421 /nfs/dbraw/zinc/58/84/21/527588421.db2.gz OWOAPHMKGWHTRD-KPKJPENVSA-N -1 0 424.884 4.725 50 30 HJEARM COc1ccc(C2=C(Nc3cccc(C(=O)[O-])c3)c3ccccc3C2=O)cc1OC ZINC000002555595 557356307 /nfs/dbraw/zinc/35/63/07/557356307.db2.gz ZHDZBDGPXJHQAY-UHFFFAOYSA-N -1 0 401.418 4.579 50 30 HJEARM COc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1C ZINC000004649364 557575581 /nfs/dbraw/zinc/57/55/81/557575581.db2.gz UJDDEONMKLVXFV-PAFNDRTPSA-N -1 0 416.886 4.589 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000008738653 557803248 /nfs/dbraw/zinc/80/32/48/557803248.db2.gz MBYWBMXSHGPUIH-INIZCTEOSA-N -1 0 414.845 4.719 50 30 HJEARM Cc1[n-]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1N=Nc1ccc(F)cc1 ZINC000013940714 558604177 /nfs/dbraw/zinc/60/41/77/558604177.db2.gz YSQTVBCKOQPIQQ-ULJHMMPZSA-N -1 0 413.865 4.793 50 30 HJEARM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000018176360 558832713 /nfs/dbraw/zinc/83/27/13/558832713.db2.gz PDURDPSDDRZRAO-GOSISDBHSA-N -1 0 423.469 4.584 50 30 HJEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000101422327 560794232 /nfs/dbraw/zinc/79/42/32/560794232.db2.gz DMQRJIPAHALPBU-YYADALCUSA-N -1 0 416.868 4.762 50 30 HJEARM O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2F)C1=C([O-])c1ccc(Cl)cc1 ZINC000102802189 560828766 /nfs/dbraw/zinc/82/87/66/560828766.db2.gz LTXLKWOFIYGOHO-LFVOPCPISA-N -1 0 408.816 4.500 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)no1 ZINC000005800511 568735240 /nfs/dbraw/zinc/73/52/40/568735240.db2.gz MMDJUAMHDDYLIK-SFHVURJKSA-N -1 0 412.804 4.558 50 30 HJEARM C=CC[C@@]1(C#N)C(SCC(=O)[O-])=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 ZINC000001228345 568868445 /nfs/dbraw/zinc/86/84/45/568868445.db2.gz YLYZDZSBUVVMAC-OFNKIYASSA-N -1 0 408.523 4.729 50 30 HJEARM C=CCn1c(=O)c2ccc(C(=O)Nc3cc(C(C)(C)C)ccc3O)cc2[n-]c1=S ZINC000012607402 568871287 /nfs/dbraw/zinc/87/12/87/568871287.db2.gz HTAOILFPGANRNE-UHFFFAOYSA-N -1 0 409.511 4.500 50 30 HJEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000104187653 569050402 /nfs/dbraw/zinc/05/04/02/569050402.db2.gz IJRLLKFEXDWBSI-UYTDBDHRSA-N -1 0 414.845 4.562 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccccc1Cl ZINC000006438741 569050759 /nfs/dbraw/zinc/05/07/59/569050759.db2.gz USCSTHWCEXSWCZ-MOHJPFBDSA-N -1 0 409.902 4.963 50 30 HJEARM C=CCn1c(SCC(=O)[O-])nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc21 ZINC000006507233 569061714 /nfs/dbraw/zinc/06/17/14/569061714.db2.gz DDHUTKQKXIWTMI-UHFFFAOYSA-N -1 0 416.506 4.831 50 30 HJEARM CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc([O-])c([N+](=O)[O-])c1 ZINC000036033872 569080122 /nfs/dbraw/zinc/08/01/22/569080122.db2.gz VBOLBRLFSQTIDV-UHFFFAOYSA-N -1 0 411.454 4.701 50 30 HJEARM C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2cccc(F)c2)cc1 ZINC000064797367 569096575 /nfs/dbraw/zinc/09/65/75/569096575.db2.gz VZPAUFZBQOUXPA-QGZVFWFLSA-N -1 0 421.449 4.739 50 30 HJEARM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])sc2C1 ZINC000239235247 569231768 /nfs/dbraw/zinc/23/17/68/569231768.db2.gz VQOQZXAILINBCF-VNQPRFMTSA-N -1 0 402.560 4.990 50 30 HJEARM COc1ccccc1C=CC=Nn1c(=S)[n-]nc1-c1cc(-c2ccccc2)[nH]n1 ZINC000009243170 571240953 /nfs/dbraw/zinc/24/09/53/571240953.db2.gz RTOMJQZDJGEQAE-AIDHTSIMSA-N -1 0 402.483 4.554 50 30 HJEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2)s1 ZINC000001132862 557199310 /nfs/dbraw/zinc/19/93/10/557199310.db2.gz IEJPJGMQUSAAPD-HNNXBMFYSA-N -1 0 411.508 4.506 50 30 HJEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)ccc1OC(C)=O ZINC000002237229 557329903 /nfs/dbraw/zinc/32/99/03/557329903.db2.gz RARYMKWZEODSPP-YDZHTSKRSA-N -1 0 424.526 4.721 50 30 HJEARM O=C(NC([N-]c1ccc(F)c(F)c1F)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000002333867 557338073 /nfs/dbraw/zinc/33/80/73/557338073.db2.gz WAGNBHFRRWSFQU-UHFFFAOYSA-N -1 0 416.243 4.767 50 30 HJEARM O=C1C(=O)N(c2cccnc2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000005061719 557632790 /nfs/dbraw/zinc/63/27/90/557632790.db2.gz XHHGIDYTRMAACT-LJQANCHMSA-N -1 0 408.816 4.657 50 30 HJEARM C#CCOc1c(Cl)cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1Cl ZINC000004690338 558899695 /nfs/dbraw/zinc/89/96/95/558899695.db2.gz LZBUQVUYBBZKLG-SRZZPIQSSA-N -1 0 403.294 4.809 50 30 HJEARM COc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1cccc(Cl)c1 ZINC000009109493 559068680 /nfs/dbraw/zinc/06/86/80/559068680.db2.gz BUAONYVFOFZBSZ-DJKKODMXSA-N -1 0 423.723 4.914 50 30 HJEARM O=[N+]([O-])c1ccccc1/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000100454367 559135448 /nfs/dbraw/zinc/13/54/48/559135448.db2.gz GYRCMCLGYZBYGD-FRKPEAEDSA-N -1 0 400.026 4.576 50 30 HJEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc(Cl)c1C ZINC000100512384 559215034 /nfs/dbraw/zinc/21/50/34/559215034.db2.gz SLJGOTLBAMJQRH-HKOYGPOVSA-N -1 0 409.902 4.963 50 30 HJEARM Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)S2)cc1 ZINC000005531867 560606036 /nfs/dbraw/zinc/60/60/36/560606036.db2.gz SPFACMNRBICPAE-UNOMPAQXSA-N -1 0 404.447 4.845 50 30 HJEARM CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000100856040 560760255 /nfs/dbraw/zinc/76/02/55/560760255.db2.gz WPUPDEUWSGIFDA-LGMDPLHJSA-N -1 0 407.557 4.712 50 30 HJEARM CCCCCCCCCn1c2ccccc2c([O-])c(C(=O)Nc2cnccn2)c1=O ZINC000102496944 560812425 /nfs/dbraw/zinc/81/24/25/560812425.db2.gz LZRSWRWRISVBCS-UHFFFAOYSA-N -1 0 408.502 4.500 50 30 HJEARM COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000102801503 560828649 /nfs/dbraw/zinc/82/86/49/560828649.db2.gz BOWPPDMDZVRKQE-MRJHHRETSA-N -1 0 419.864 4.975 50 30 HJEARM CCN(CC)c1ccc(/C=N/c2sc3c(c2C(=O)OC)CC[C@@H](C)C3)c(O)c1 ZINC000002736720 568805539 /nfs/dbraw/zinc/80/55/39/568805539.db2.gz JWPKYLUMORLXQF-JMKVTYIUSA-N -1 0 400.544 4.962 50 30 HJEARM CCCCc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3[O-])cc(C#N)c2=O)cc1 ZINC000005863337 568826625 /nfs/dbraw/zinc/82/66/25/568826625.db2.gz JWDKJEURJOWPFU-UHFFFAOYSA-N -1 0 406.869 4.642 50 30 HJEARM N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(-c2cc(Cl)ccc2Cl)c1=O ZINC000003252331 568867938 /nfs/dbraw/zinc/86/79/38/568867938.db2.gz AODDUUDENDDBPC-UHFFFAOYSA-N -1 0 419.651 4.606 50 30 HJEARM CSc1[n-]c(=O)c(C(=O)N2CCC[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C#N ZINC000083992812 568932208 /nfs/dbraw/zinc/93/22/08/568932208.db2.gz KPYDHTZWLBFYJV-OAHLLOKOSA-N -1 0 408.310 4.665 50 30 HJEARM C#CCOc1cccc([C@@H]2CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)c1 ZINC000015107141 569004345 /nfs/dbraw/zinc/00/43/45/569004345.db2.gz LUNHFAPRYRMDAQ-KRWDZBQOSA-N -1 0 403.459 4.599 50 30 HJEARM Cc1nc2ccc(N=Nc3c(=O)n(-c4ccccc4)[n-]c3-c3ccccc3)cc2s1 ZINC000006320407 569040773 /nfs/dbraw/zinc/04/07/73/569040773.db2.gz KGSGGTFLRPCXLD-XTCLZLMSSA-N -1 0 411.490 4.824 50 30 HJEARM COc1ccc(/C=C2/SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1C ZINC000252629562 569311485 /nfs/dbraw/zinc/31/14/85/569311485.db2.gz UJDDEONMKLVXFV-VGNVOPRMSA-N -1 0 416.886 4.589 50 30 HJEARM C#CCOc1c(Cl)cc(/C=C(/CC(=O)[O-])c2nc3ccccc3s2)cc1OC ZINC000033467015 518314740 /nfs/dbraw/zinc/31/47/40/518314740.db2.gz FAQSVRJBHSJQLN-ZROIWOOFSA-N -1 0 413.882 4.986 50 30 HJEARM C=CCN1C(=O)[N-]C(=O)C(=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O ZINC000035254519 518838781 /nfs/dbraw/zinc/83/87/81/518838781.db2.gz WSGRRQLKEMWKRS-XDHOZWIPSA-N -1 0 419.868 4.831 50 30 HJEARM CCOC(=O)c1ccc(N=Cc2c3c(cc([N+](=O)[O-])c2[O-])oc2c3CCCC2)cc1 ZINC000252590553 521489438 /nfs/dbraw/zinc/48/94/38/521489438.db2.gz ATGRRYYKVWHFEH-UHFFFAOYSA-N -1 0 408.410 4.853 50 30 HJEARM FC(F)c1n[n-]c(=S)n1N=Cc1ccc(COc2ccc(Cl)c(Cl)c2)o1 ZINC000036611088 526269805 /nfs/dbraw/zinc/26/98/05/526269805.db2.gz BHLHSIWTKJYZDX-CGOBSMCZSA-N -1 0 419.240 4.865 50 30 HJEARM Cc1csc(C(C#N)=C([O-])C=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)n1 ZINC000040150548 526426858 /nfs/dbraw/zinc/42/68/58/526426858.db2.gz BJHTYGGOHOYWSL-KXPUMZMLSA-N -1 0 400.866 4.628 50 30 HJEARM COc1cc([O-])c(C(=O)/C=C/c2ccc(OC)c(OCc3ccccc3)c2)c(OC)c1 ZINC000004671117 557579515 /nfs/dbraw/zinc/57/95/15/557579515.db2.gz NXHJAZOWUGWKMU-PKNBQFBNSA-N -1 0 420.461 4.893 50 30 HJEARM O=C1C(=O)N(c2cccnc2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000004906555 557611960 /nfs/dbraw/zinc/61/19/60/557611960.db2.gz HAIXRMUXEBJWAM-LJQANCHMSA-N -1 0 408.816 4.657 50 30 HJEARM COc1cc(-c2n[n-]c(=S)n2N=CC(C)=Cc2ccccc2)cc(OC)c1OC ZINC000005665278 557667461 /nfs/dbraw/zinc/66/74/61/557667461.db2.gz ZIOFDSIDOWUWEA-SPVJMAIJSA-N -1 0 410.499 4.571 50 30 HJEARM Cc1[n-]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000101461031 559147001 /nfs/dbraw/zinc/14/70/01/559147001.db2.gz GAGHFRIDUMQZOT-OAQYLSRUSA-N -1 0 411.490 4.805 50 30 HJEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000104105551 560848246 /nfs/dbraw/zinc/84/82/46/560848246.db2.gz QRAXTPHCONDCSB-MRJHHRETSA-N -1 0 414.417 4.530 50 30 HJEARM O=C(C(C=Nc1ccc(Br)cc1)=C([O-])c1cccs1)C(F)(F)F ZINC000105758232 560877066 /nfs/dbraw/zinc/87/70/66/560877066.db2.gz UTUQCVOHMPDHOB-DHZHZOJOSA-N -1 0 404.207 4.821 50 30 HJEARM N#Cc1c(=O)[n-]c(SCCOc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 ZINC000028616554 568796103 /nfs/dbraw/zinc/79/61/03/568796103.db2.gz VBIGILWCYJVQBD-UHFFFAOYSA-N -1 0 418.305 4.786 50 30 HJEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COc1cc(C)ccc1C ZINC000002792045 568810144 /nfs/dbraw/zinc/81/01/44/568810144.db2.gz XZBYEVGUPQQPGV-AUEPDCJTSA-N -1 0 418.469 4.591 50 30 HJEARM Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[n-]2)c1 ZINC000015859807 569015403 /nfs/dbraw/zinc/01/54/03/569015403.db2.gz PDSNCCSIRLUQHJ-UHFFFAOYSA-N -1 0 424.913 4.722 50 30 HJEARM Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=C/C(=O)c1ccc(O[C@H](C)C(=O)[O-])cc1 ZINC000016390695 569040896 /nfs/dbraw/zinc/04/08/96/569040896.db2.gz NWOHYJNTHGDUBB-JKIKYLSZSA-N -1 0 418.493 4.605 50 30 HJEARM O=S(=O)([N-]c1ccccn1)c1ccc(/N=C/c2c(Cl)cccc2Cl)cc1 ZINC000006409393 569047081 /nfs/dbraw/zinc/04/70/81/569047081.db2.gz GABGZWPTTQRKOK-WSDLNYQXSA-N -1 0 406.294 4.940 50 30 HJEARM Cc1ccccc1C(=O)Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1 ZINC000001958253 569060007 /nfs/dbraw/zinc/06/00/07/569060007.db2.gz SFXHZDBUAULUPG-WSDLNYQXSA-N -1 0 420.381 4.520 50 30 HJEARM CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])c2C#N)cc1 ZINC000239235496 569231719 /nfs/dbraw/zinc/23/17/19/569231719.db2.gz WBTZSVMEBLOJEW-ZOCIIQOWSA-N -1 0 424.566 5.938 50 30 HJEARM CN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252596732 569296580 /nfs/dbraw/zinc/29/65/80/569296580.db2.gz CMAPOUMDERJPKR-KURFGLPPSA-N -1 0 407.278 4.925 50 30 HJEARM Cn1c2ccccc2nc1N=Cc1cc(Br)cc(Br)c1[O-] ZINC000252679895 569319821 /nfs/dbraw/zinc/31/98/21/569319821.db2.gz STHMNISTADVPBA-UHFFFAOYSA-N -1 0 409.081 4.555 50 30 HJEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2cccs2)no1 ZINC000008996411 571208876 /nfs/dbraw/zinc/20/88/76/571208876.db2.gz GYMFLWNHLLUCCZ-IBGZPJMESA-N -1 0 424.478 4.615 50 30 HJEARM C=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1nc(=O)c2sccc2[n-]1 ZINC000009219765 571238058 /nfs/dbraw/zinc/23/80/58/571238058.db2.gz ICZAIXQPAXOZGN-UHFFFAOYSA-N -1 0 414.943 4.980 50 30 HJEARM O=C([N-]S(=O)(=O)c1ccccc1)[C@@H](NCc1ccc(Cl)cc1)c1ccccc1 ZINC000025693413 527159045 /nfs/dbraw/zinc/15/90/45/527159045.db2.gz DPOZNVVTRGIDKS-FQEVSTJZSA-N -1 0 414.914 4.516 50 30 HJEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(Cl)cc2Cl)cc1OC ZINC000001475993 557269735 /nfs/dbraw/zinc/26/97/35/557269735.db2.gz CNYKMPRIGTWZHV-AWQFTUOYSA-N -1 0 409.298 4.814 50 30 HJEARM CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000004647448 557575001 /nfs/dbraw/zinc/57/50/01/557575001.db2.gz YIWDHVXSFPSRHK-KEBDBYFISA-N -1 0 417.878 4.839 50 30 HJEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(C(C)C)cc2)cc(OC)c1OC ZINC000005836326 557676804 /nfs/dbraw/zinc/67/68/04/557676804.db2.gz LVTGLGIZNQSCDO-WSDLNYQXSA-N -1 0 412.515 4.639 50 30 HJEARM CC(C)c1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000008996666 557818035 /nfs/dbraw/zinc/81/80/35/557818035.db2.gz PWEGGULJXFNEIE-INIZCTEOSA-N -1 0 411.508 4.506 50 30 HJEARM C=CCn1c(=O)c2ccc(C(=O)N[C@H](CC)c3ccc(Cl)cc3)cc2[n-]c1=S ZINC000010918974 558562799 /nfs/dbraw/zinc/56/27/99/558562799.db2.gz FDRZWKLRDZYZPZ-QGZVFWFLSA-N -1 0 413.930 4.780 50 30 HJEARM O=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1 ZINC000100454448 559135474 /nfs/dbraw/zinc/13/54/74/559135474.db2.gz DOAUIGAVJRBGJC-FRKPEAEDSA-N -1 0 400.026 4.576 50 30 HJEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102492011 560812312 /nfs/dbraw/zinc/81/23/12/560812312.db2.gz WFCCPQAWPQCWMX-WOOAAIBNSA-N -1 0 408.816 4.500 50 30 HJEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc(Cl)cc1 ZINC000102802192 560828788 /nfs/dbraw/zinc/82/87/88/560828788.db2.gz LTXLKWOFIYGOHO-WOOAAIBNSA-N -1 0 408.816 4.500 50 30 HJEARM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccco2)sc1C ZINC000102862819 560832278 /nfs/dbraw/zinc/83/22/78/560832278.db2.gz OJNBPISZWHMADB-UYTDBDHRSA-N -1 0 414.870 4.633 50 30 HJEARM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(Cl)cc2)n1 ZINC000102931023 560835416 /nfs/dbraw/zinc/83/54/16/560835416.db2.gz GVFDWYLCZCJLEU-GHNGSUTGSA-N -1 0 410.882 4.731 50 30 HJEARM C[C@]1(C(=O)[O-])CC[C@@H]2[C@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]1/C=C1/Nc2ccccc2C1=O ZINC000215737580 568461561 /nfs/dbraw/zinc/46/15/61/568461561.db2.gz QAIZIZYZPQNNFS-SSPJDGACSA-N -1 0 423.553 4.873 50 30 HJEARM COc1cc(-c2cc(-c3ccc4ccccc4c3)[n-]c(=O)c2C#N)cc(OC)c1OC ZINC000005929600 568830073 /nfs/dbraw/zinc/83/00/73/568830073.db2.gz CZMUOKCUEYXVCG-UHFFFAOYSA-N -1 0 412.445 4.760 50 30 HJEARM N#Cc1c2c(sc1/N=C/c1cccc([N+](=O)[O-])c1[O-])CN(Cc1ccccc1)CC2 ZINC000004150742 568947178 /nfs/dbraw/zinc/94/71/78/568947178.db2.gz DCKFMKKQWVPYAH-WYMPLXKRSA-N -1 0 418.478 4.542 50 30 HJEARM CN(C)c1ccc(/C=N/c2ccccc2NC(=O)[C@@H]2CC[C@@](C)(C(=O)[O-])C2(C)C)cc1 ZINC000006515117 569062528 /nfs/dbraw/zinc/06/25/28/569062528.db2.gz JUZYWGKZTHKIAO-IOFODNDISA-N -1 0 421.541 4.969 50 30 HJEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2c3ccccc3cc3ccccc32)n1 ZINC000006606011 569071207 /nfs/dbraw/zinc/07/12/07/569071207.db2.gz PJHNKXXVQKKMBI-IBGZPJMESA-N -1 0 400.459 4.791 50 30 HJEARM N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(-c2cc(Cl)cc(Cl)c2)c1=O ZINC000009440475 571259075 /nfs/dbraw/zinc/25/90/75/571259075.db2.gz BBGBGVNAGZOTIV-UHFFFAOYSA-N -1 0 419.651 4.606 50 30 HJEARM