smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC(=C([O-])C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl ZINC000001613835 557276414 /nfs/dbraw/zinc/27/64/14/557276414.db2.gz GAASGHFFQXXFNY-CYBMUJFWSA-N -1 0 401.171 4.827 40 30 HJEBRM CCOC(=O)c1ccc(/N=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000408842796 560646207 /nfs/dbraw/zinc/64/62/07/560646207.db2.gz BMFFTBOWRJFNFV-MFKUBSTISA-N -1 0 403.434 4.891 40 30 HJEBRM CN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000408959552 560657541 /nfs/dbraw/zinc/65/75/41/560657541.db2.gz AVDFYZNGUBENAU-KWKLDLJFSA-N -1 0 421.522 4.609 40 30 HJEBRM Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000408960988 560657852 /nfs/dbraw/zinc/65/78/52/560657852.db2.gz PPTBNTDEKYHIJZ-KWKLDLJFSA-N -1 0 421.522 4.527 40 30 HJEBRM O=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1Cc1ccco1 ZINC000408965335 560659003 /nfs/dbraw/zinc/65/90/03/560659003.db2.gz VXHAVLPXXDGSEL-HKRQWEHGSA-N -1 0 421.434 4.698 40 30 HJEBRM Cc1cc(Br)ccc1/N=C\c1cc([N+](=O)[O-])cc(Br)c1[O-] ZINC000409068276 560672595 /nfs/dbraw/zinc/67/25/95/560672595.db2.gz IIKXPNIEUGWBQR-IDUWFGFVSA-N -1 0 414.053 4.884 40 30 HJEBRM Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)S2)c1 ZINC000409089614 560675201 /nfs/dbraw/zinc/67/52/01/560675201.db2.gz NHEQIVGZOTXHFY-MOSHPQCFSA-N -1 0 417.490 4.684 40 30 HJEBRM COC(=O)c1ccccc1/N=C\c1cccc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409186599 560689053 /nfs/dbraw/zinc/68/90/53/560689053.db2.gz FJSPRDPJACJBSZ-QFEZKATASA-N -1 0 419.433 4.510 40 30 HJEBRM CCOc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000409198070 560690762 /nfs/dbraw/zinc/69/07/62/560690762.db2.gz WFDNEGCXYZDPDE-AFUMVMLFSA-N -1 0 422.412 4.588 40 30 HJEBRM O=C([O-])c1ccc(-n2cccc2/C=N\c2ccccc2I)cc1 ZINC000409233209 560700710 /nfs/dbraw/zinc/70/07/10/560700710.db2.gz DGTSNLRMBJMYRL-NDENLUEZSA-N -1 0 416.218 4.531 40 30 HJEBRM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2[O-])S1 ZINC000409233465 560700760 /nfs/dbraw/zinc/70/07/60/560700760.db2.gz SIGVWZHKKMRQAK-MKMNVTDBSA-N -1 0 424.265 4.807 40 30 HJEBRM CCN1C(=O)/C(=C\c2c(C)[nH]c3ccccc32)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000038183561 569362616 /nfs/dbraw/zinc/36/26/16/569362616.db2.gz DCOLKNUKTDLHNG-RVFNTIOESA-N -1 0 405.479 4.798 40 30 HJEBRM CCCN(CCC)c1ccc(C=[NH+][N-]c2nnc3c4cccc(C)c4nc-3[n-]2)cc1 ZINC000006078060 557686431 /nfs/dbraw/zinc/68/64/31/557686431.db2.gz HYCIYEJBEWHDHL-BUVRLJJBSA-N -1 0 401.518 4.887 40 30 HJEBRM Cc1c(N=C2S/C(=C\c3ccc(N4CCCC4)cc3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408960563 560657953 /nfs/dbraw/zinc/65/79/53/560657953.db2.gz MTHPXMFUKYPBEF-KWKLDLJFSA-N -1 0 421.522 4.527 40 30 HJEBRM CC(C)COc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)[O-])c2)N(C)C1=O ZINC000409055759 560671601 /nfs/dbraw/zinc/67/16/01/560671601.db2.gz AWVGXSYTZYVBEH-FFXWWKDOSA-N -1 0 410.495 4.653 40 30 HJEBRM Cc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)c(C)n1-c1ccccc1C(=O)[O-] ZINC000409209837 560694552 /nfs/dbraw/zinc/69/45/52/560694552.db2.gz JITWXRSSOKSFIE-MOSHPQCFSA-N -1 0 417.490 4.684 40 30 HJEBRM C=CCOc1ccc(/C=C2\SC(=S)N(c3ccc(C)c(C(=O)[O-])c3)C2=O)cc1 ZINC000005373805 568965171 /nfs/dbraw/zinc/96/51/71/568965171.db2.gz HZXYTSQJAWJRHR-WQRHYEAKSA-N -1 0 411.504 4.664 40 30 HJEBRM [O-]c1c(Br)cc(/C=N/NCc2ccc(Cl)cc2)cc1Br ZINC000010118699 569342934 /nfs/dbraw/zinc/34/29/34/569342934.db2.gz RPIFADJVVHIFEB-UFWORHAWSA-N -1 0 418.516 4.694 40 30 HJEBRM CCC[C@H]1CCc2c(C#N)c(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])sc2C1 ZINC000006936831 569388090 /nfs/dbraw/zinc/38/80/90/569388090.db2.gz IXYYTIRVSISIQX-XIRDDKMYSA-N -1 0 400.544 4.910 40 30 HJEBRM O=C([O-])C[C@H](O)CC(=O)C=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 ZINC000067665315 569397970 /nfs/dbraw/zinc/39/79/70/569397970.db2.gz GSCOCVOFYBEZGB-TZZQJPOUSA-N -1 0 419.452 4.726 40 30 in-vitro HJEBRM COC(=O)c1ccc(C)c(/N=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)c1 ZINC000408542375 557360148 /nfs/dbraw/zinc/36/01/48/557360148.db2.gz IQNOFUFMQUQAQT-BRJLIKDPSA-N -1 0 416.433 4.826 40 30 HJEBRM COc1ccc(/N=C(\C)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)cc1O ZINC000100370379 559134566 /nfs/dbraw/zinc/13/45/66/559134566.db2.gz UKCFWKXSWIZWNO-MFKUBSTISA-N -1 0 400.434 4.551 40 30 HJEBRM C=CCc1cc(/C=N\c2ccc(Br)cc2C)cc(OC)c1OCC(=O)[O-] ZINC000408853457 560647511 /nfs/dbraw/zinc/64/75/11/560647511.db2.gz SXDJKWZMXDQCFN-JJFYIABZSA-N -1 0 418.287 4.709 40 30 HJEBRM O=C([O-])c1ccc(/N=C/c2cc(Br)c(Br)o2)cc1Cl ZINC000408949579 560656646 /nfs/dbraw/zinc/65/66/46/560656646.db2.gz BLHQEOMKXBAXCT-FZSIALSZSA-N -1 0 407.445 4.907 40 30 HJEBRM Cc1cc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])ccc1Br ZINC000409063579 560671990 /nfs/dbraw/zinc/67/19/90/560671990.db2.gz CRXNQOZBJDSSNK-REZTVBANSA-N -1 0 414.053 4.884 40 30 HJEBRM CCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409065268 560672225 /nfs/dbraw/zinc/67/22/25/560672225.db2.gz FLIFWZLFNZZWNQ-SLHJDRLVSA-N -1 0 416.886 4.671 40 30 HJEBRM CC(C)/N=C1\S/C(=C/c2cc(Cl)c([O-])c(Br)c2)C(=O)N1C(C)C ZINC000409209896 560694573 /nfs/dbraw/zinc/69/45/73/560694573.db2.gz GTVPNDFYZSSQOZ-MMPDNZJGSA-N -1 0 417.756 4.897 40 30 HJEBRM CCCCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1 ZINC000003087597 568854454 /nfs/dbraw/zinc/85/44/54/568854454.db2.gz IAJFVEKXBDLHIW-RGVLZGJSSA-N -1 0 421.247 4.770 40 30 HJEBRM CCN1C(=O)/C(=C\c2c(C)[nH]c3ccccc32)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000038183569 569362578 /nfs/dbraw/zinc/36/25/78/569362578.db2.gz XISQPJHGHAGPNG-RVFNTIOESA-N -1 0 405.479 4.798 40 30 HJEBRM O=C1NC(=Nc2ccccc2)S/C1=C/c1cc(Cl)cc(Br)c1[O-] ZINC000408718559 557761496 /nfs/dbraw/zinc/76/14/96/557761496.db2.gz YJEPNDCNLMVMNL-NTUHNPAUSA-N -1 0 409.692 4.700 40 30 HJEBRM CC(C)C(=O)c1c(O)cc([O-])c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C ZINC000014611889 560222940 /nfs/dbraw/zinc/22/29/40/560222940.db2.gz AYAUOXWJIWVPSO-AWEZNQCLSA-N -1 0 414.498 4.527 40 30 biogenic,in-vitro HJEBRM CN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408793458 560641791 /nfs/dbraw/zinc/64/17/91/560641791.db2.gz OYEGEGKLNHYMBR-BRNMAAFJSA-N -1 0 421.522 4.609 40 30 HJEBRM CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Cl ZINC000408793721 560641809 /nfs/dbraw/zinc/64/18/09/560641809.db2.gz GBGHCUMBNREVNH-XAEZOWLJSA-N -1 0 416.886 4.671 40 30 HJEBRM Cc1ccc(/N=C2\S/C(=C/c3cccc(OCC(=O)[O-])c3)C(=O)N2CC(C)C)cc1 ZINC000408911999 560653355 /nfs/dbraw/zinc/65/33/55/560653355.db2.gz LNJOLJYSARUOKH-PEOCZFDFSA-N -1 0 424.522 4.718 40 30 HJEBRM O=[N+]([O-])c1cc(C=NNc2ccc(C(F)(F)F)cc2)cc(Br)c1[O-] ZINC000408933070 560655819 /nfs/dbraw/zinc/65/58/19/560655819.db2.gz HFPXTPDLVBBJQI-GXHLCREISA-N -1 0 404.142 4.528 40 30 HJEBRM COC(=O)c1ccccc1/N=C\c1cc(C)n(-c2ccc(Cl)c(C(=O)[O-])c2)c1C ZINC000408954459 560657366 /nfs/dbraw/zinc/65/73/66/560657366.db2.gz WXXQWYFZNOFILE-MSXFZWOLSA-N -1 0 410.857 4.983 40 30 HJEBRM CCN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc(Cl)cc1 ZINC000408962929 560658571 /nfs/dbraw/zinc/65/85/71/560658571.db2.gz LEPXOOCLUIVKPR-UDIJICLVSA-N -1 0 403.847 4.578 40 30 HJEBRM CCN1C(=O)/C(=C\c2c(C)n(C)c3ccccc23)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409059457 560670966 /nfs/dbraw/zinc/67/09/66/560670966.db2.gz REXVOIVLVWCKLK-PGBYLALNSA-N -1 0 419.506 4.809 40 30 HJEBRM CCc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)S2)cc1 ZINC000409090552 560675296 /nfs/dbraw/zinc/67/52/96/560675296.db2.gz RDMAFIXHDPODMK-ZHZULCJRSA-N -1 0 417.490 4.630 40 30 HJEBRM COc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)S2)cc1 ZINC000409211399 560695189 /nfs/dbraw/zinc/69/51/89/560695189.db2.gz LSALKLUDVYIDQN-XDHOZWIPSA-N -1 0 420.446 4.545 40 30 HJEBRM CCN1C(=O)/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2[O-])S/C1=N/c1ccc(F)cc1 ZINC000409248434 560701877 /nfs/dbraw/zinc/70/18/77/560701877.db2.gz KHJNZHGEFZGAKN-FNGWJHHRSA-N -1 0 421.837 4.717 40 30 HJEBRM Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)o1 ZINC000059105992 568703805 /nfs/dbraw/zinc/70/38/05/568703805.db2.gz IWNVVECQCMVTEG-YBFXNURJSA-N -1 0 422.437 4.984 40 30 HJEBRM CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1 ZINC000098045881 568940608 /nfs/dbraw/zinc/94/06/08/568940608.db2.gz QAOWFEVOASCCIB-UHFFFAOYSA-N -1 0 407.536 4.863 40 30 HJEBRM CCOc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(C)cc4)cs3)c2=O)cc1 ZINC000100247310 557481024 /nfs/dbraw/zinc/48/10/24/557481024.db2.gz QAEYFVNKPBMEMB-QQTULTPQSA-N -1 0 419.510 4.708 40 30 HJEBRM CCn1c2ccccc2nc1NN=Cc1cc(C)n(-c2ccc(CC(=O)[O-])cc2)c1C ZINC000408692040 557707902 /nfs/dbraw/zinc/70/79/02/557707902.db2.gz BXYBZXNZJFYVSB-MFKUBSTISA-N -1 0 415.497 4.537 40 30 HJEBRM CCOc1ccc2nc(/N=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])sc2c1 ZINC000083304130 558833318 /nfs/dbraw/zinc/83/33/18/558833318.db2.gz SNSBBBGLHNVSHJ-LSCVHKIXSA-N -1 0 422.260 4.822 40 30 HJEBRM CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])sc2C1 ZINC000005198020 559291318 /nfs/dbraw/zinc/29/13/18/559291318.db2.gz AORQVCVHMJZNIX-BPUTZDHNSA-N -1 0 400.544 4.766 40 30 HJEBRM CC/N=C1/S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)N1CC ZINC000408930004 560655443 /nfs/dbraw/zinc/65/54/43/560655443.db2.gz QRLQWOKYLNTLMZ-PMDYYOJLSA-N -1 0 404.875 4.610 40 30 HJEBRM CN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc2ccccc2c1 ZINC000408961804 560658298 /nfs/dbraw/zinc/65/82/98/560658298.db2.gz FENMEMQDVKCQAS-AXLQFZPTSA-N -1 0 405.435 4.687 40 30 HJEBRM Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)S2)cc1 ZINC000408965776 560659127 /nfs/dbraw/zinc/65/91/27/560659127.db2.gz LVZPJMWOUPJZKH-UNOMPAQXSA-N -1 0 404.447 4.845 40 30 HJEBRM O=C([O-])c1ccc(COc2ccc(CN=Nc3ccc(C(F)(F)F)cn3)cc2)cc1 ZINC000409067269 560672457 /nfs/dbraw/zinc/67/24/57/560672457.db2.gz PZOZEUGUZCGECD-KBKYJPHKSA-N -1 0 415.371 4.824 40 30 HJEBRM Cc1cc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])ccc1Br ZINC000409104455 560675597 /nfs/dbraw/zinc/67/55/97/560675597.db2.gz IUOHHJPJQRJOGU-REZTVBANSA-N -1 0 414.053 4.884 40 30 HJEBRM Cc1ccc(/N=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])c(Br)c1 ZINC000409104256 560675612 /nfs/dbraw/zinc/67/56/12/560675612.db2.gz GXRXVWSSIXLQOZ-IDUWFGFVSA-N -1 0 414.053 4.884 40 30 HJEBRM [O-]c1c(I)cc(Br)cc1/C=N/c1cccc(F)c1 ZINC000409096513 560675827 /nfs/dbraw/zinc/67/58/27/560675827.db2.gz KJCPXDOLYHGYQK-REZTVBANSA-N -1 0 420.019 4.649 40 30 HJEBRM CCN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)[O-])c2)SC1=Nc1ccccc1 ZINC000409108076 560678816 /nfs/dbraw/zinc/67/88/16/560678816.db2.gz UXNAEBWBLQFKCL-UBWZAKNHSA-N -1 0 417.490 4.799 40 30 HJEBRM Cc1ccccc1/N=C\c1cc(Br)cc(I)c1[O-] ZINC000100181908 560723920 /nfs/dbraw/zinc/72/39/20/560723920.db2.gz DIWJXWSNXLNPJK-IUXPMGMMSA-N -1 0 416.056 4.818 40 30 HJEBRM COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(C(=O)[O-])c(Cl)c3)c2C)cc1 ZINC000059250220 568703375 /nfs/dbraw/zinc/70/33/75/568703375.db2.gz ZNRHWYXENCAPAA-WYMPLXKRSA-N -1 0 410.857 4.983 40 30 HJEBRM CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)C=CC(=O)[C@@H]13 ZINC000004028745 569321391 /nfs/dbraw/zinc/32/13/91/569321391.db2.gz JEPJECUEGPLKEW-UAZNIXTRSA-N -1 0 410.554 4.836 40 30 HJEBRM CCC[C@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])sc2C1 ZINC000006936827 569388022 /nfs/dbraw/zinc/38/80/22/569388022.db2.gz IXYYTIRVSISIQX-UAGQMJEPSA-N -1 0 400.544 4.910 40 30 HJEBRM Cc1cccc(C(C)(C)C)c1NC(=O)C(C#N)=C1C(=O)c2ccccc2C([O-])=C1Cl ZINC000001625186 557277276 /nfs/dbraw/zinc/27/72/76/557277276.db2.gz PKRKSUCAMNAULJ-MRXNPFEDSA-N -1 0 420.896 4.943 40 30 HJEBRM Cc1c(Cl)cccc1NC(=O)C(=O)C=C(O)C1=C(C)Nc2ccccc2S1 ZINC000102945443 559153655 /nfs/dbraw/zinc/15/36/55/559153655.db2.gz PYZKPBQCESRDRH-UHFFFAOYSA-N -1 0 400.887 4.565 40 30 HJEBRM O=C(NCc1cccnc1)c1ccccc1/N=C\c1cc(Cl)cc(Cl)c1[O-] ZINC000104168698 559158686 /nfs/dbraw/zinc/15/86/86/559158686.db2.gz ATFXVYYZRSDIDJ-MSXFZWOLSA-N -1 0 400.265 4.775 40 30 HJEBRM CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])sc2C1 ZINC000005198015 559291359 /nfs/dbraw/zinc/29/13/59/559291359.db2.gz AORQVCVHMJZNIX-IMJJTQAJSA-N -1 0 400.544 4.766 40 30 HJEBRM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)c1 ZINC000408931160 560655675 /nfs/dbraw/zinc/65/56/75/560655675.db2.gz HVSGGUUTBUVEIN-ZVHZXABRSA-N -1 0 410.857 4.885 40 30 HJEBRM Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408937590 560656434 /nfs/dbraw/zinc/65/64/34/560656434.db2.gz GYHFRSLUZNCRIV-UHFFFAOYSA-N -1 0 405.837 4.908 40 30 HJEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)o1 ZINC000408961836 560658309 /nfs/dbraw/zinc/65/83/09/560658309.db2.gz OKTHPDPEXWTOMV-ODLFYWEKSA-N -1 0 422.437 4.984 40 30 HJEBRM COC(=O)c1cccc(/N=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)c1 ZINC000408964551 560658909 /nfs/dbraw/zinc/65/89/09/560658909.db2.gz DNFGWAAIIKNFBP-QFEZKATASA-N -1 0 419.433 4.510 40 30 HJEBRM C=CCc1cc(/C=N/c2ccc(Br)c(C)c2)cc(OC)c1OCC(=O)[O-] ZINC000059249251 568703151 /nfs/dbraw/zinc/70/31/51/568703151.db2.gz IMRLQQQVDWKMBC-SSDVNMTOSA-N -1 0 418.287 4.709 40 30 HJEBRM O=[N+]([O-])c1ccc(/N=C/c2cc(Br)c([O-])c(Br)c2)cc1 ZINC000059426331 568706186 /nfs/dbraw/zinc/70/61/86/568706186.db2.gz NGZRNJQJDFSDMR-FRKPEAEDSA-N -1 0 400.026 4.576 40 30 HJEBRM COc1ccc(-n2c(C)cc(C=C3SC(=N)C(c4nccs4)=C3[O-])c2C)cc1 ZINC000033655699 569362319 /nfs/dbraw/zinc/36/23/19/569362319.db2.gz XYWOTTLUSAINLB-RBTJZALWSA-N -1 0 409.536 4.977 40 30 HJEBRM COc1ccc2ccccc2c1/C=C1/S/C(=N\c2cccc(C(=O)[O-])c2)N(C)C1=O ZINC000035656659 569362575 /nfs/dbraw/zinc/36/25/75/569362575.db2.gz NJPDYPOOLBVLBJ-PGBYLALNSA-N -1 0 418.474 4.780 40 30 HJEBRM CC(C)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(Cl)cc3)nc2C(=O)[O-])cc1 ZINC000409198537 569386670 /nfs/dbraw/zinc/38/66/70/569386670.db2.gz HNILJQMADQFOHQ-XGICHPGQSA-N -1 0 419.868 4.750 40 30 HJEBRM COC(=O)c1cccc(Cn2cc(/C=N/c3cccc(C(=O)[O-])c3)c3ccccc32)c1 ZINC000408541548 557369742 /nfs/dbraw/zinc/36/97/42/557369742.db2.gz DBYVEAOZOHOHFG-VULFUBBASA-N -1 0 412.445 4.925 40 30 HJEBRM CCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])cc1 ZINC000005614553 557665354 /nfs/dbraw/zinc/66/53/54/557665354.db2.gz IRSHFMSMOIEDLS-BUVRLJJBSA-N -1 0 403.438 4.990 40 30 HJEBRM COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)S1 ZINC000408721827 557768603 /nfs/dbraw/zinc/76/86/03/557768603.db2.gz ZVEPPNRLSDIZTI-UNOMPAQXSA-N -1 0 420.446 4.545 40 30 HJEBRM Cc1cccc(C(C)(C)C)c1NC(=O)C(C#N)=C1C(=O)c2ccccc2C([O-])=C1Cl ZINC000017198016 558825517 /nfs/dbraw/zinc/82/55/17/558825517.db2.gz PKRKSUCAMNAULJ-INIZCTEOSA-N -1 0 420.896 4.943 40 30 HJEBRM C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1cc(C#N)c(C#N)c(=O)[n-]1 ZINC000118913512 558842502 /nfs/dbraw/zinc/84/25/02/558842502.db2.gz DJFWMEYJFDXCMF-LYQJRQHOSA-N -1 0 417.553 4.938 40 30 HJEBRM C=CCc1cccc(/C=N\c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1O ZINC000104099764 559157971 /nfs/dbraw/zinc/15/79/71/559157971.db2.gz JRMRBHYADZUYPM-JLPGSUDCSA-N -1 0 406.507 4.981 40 30 HJEBRM CN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408793536 560641814 /nfs/dbraw/zinc/64/18/14/560641814.db2.gz FQMCUMRBEVVOSA-RDLACQNYSA-N -1 0 407.278 4.925 40 30 HJEBRM O=C([O-])c1ccccc1-c1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)o1 ZINC000408870961 560648996 /nfs/dbraw/zinc/64/89/96/560648996.db2.gz WHLMLPMSRUUVCY-WQRHYEAKSA-N -1 0 408.410 4.676 40 30 HJEBRM O=[N+]([O-])c1cc(Br)c([O-])c(C=NNc2ccc(C(F)(F)F)cc2)c1 ZINC000408932523 560656117 /nfs/dbraw/zinc/65/61/17/560656117.db2.gz CXLPHTOLGHLNKQ-GXHLCREISA-N -1 0 404.142 4.528 40 30 HJEBRM CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c([O-])c(Cl)c3)S2)cc1 ZINC000408952191 560656941 /nfs/dbraw/zinc/65/69/41/560656941.db2.gz LCHOKHDFQDIBNE-OQLLNIDSSA-N -1 0 409.294 4.989 40 30 HJEBRM Cc1cccc(/N=C\c2cc(Br)cc(I)c2[O-])c1 ZINC000409095668 560675714 /nfs/dbraw/zinc/67/57/14/560675714.db2.gz IFJUTUQVTDAYBX-IUXPMGMMSA-N -1 0 416.056 4.818 40 30 HJEBRM COc1cccc(/C=N\c2ccc(N(C)C)cc2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409187133 560687904 /nfs/dbraw/zinc/68/79/04/560687904.db2.gz MOERSWHWYWJSBH-MYYYXRDXSA-N -1 0 404.466 4.789 40 30 HJEBRM COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(C(=O)[O-])cc3C)c3ccccc32)o1 ZINC000409393587 560719479 /nfs/dbraw/zinc/71/94/79/560719479.db2.gz QXRZVNNJAUXBJI-BRJLIKDPSA-N -1 0 416.433 4.826 40 30 HJEBRM COc1cc(/C=N\c2ccc(C)c([N+](=O)[O-])c2)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409386006 560719808 /nfs/dbraw/zinc/71/98/08/560719808.db2.gz PVEJUEZEQOBFIT-JJFYIABZSA-N -1 0 410.382 4.533 40 30 HJEBRM N#CCCn1cc([C@H](CC(=O)c2ccc3c(c2)CCCC3)C(=O)[O-])c2ccccc21 ZINC000004934560 569051817 /nfs/dbraw/zinc/05/18/17/569051817.db2.gz MNQWWRKABZPQIU-NRFANRHFSA-N -1 0 400.478 4.875 40 30 HJEBRM CCCCC(=O)Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1 ZINC000038179876 569362603 /nfs/dbraw/zinc/36/26/03/569362603.db2.gz MXDKLUQIKPBSQS-RGVLZGJSSA-N -1 0 420.263 4.942 40 30 HJEBRM O=C(COc1ccc(Br)cc1/C=N\[O-])Nc1ccc(Cl)c(Cl)c1 ZINC000105764295 569362717 /nfs/dbraw/zinc/36/27/17/569362717.db2.gz PBKVDLLPAJONEM-GXHLCREISA-N -1 0 418.074 4.582 40 30 HJEBRM O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(C=Nc3cccc4ccccc43)cc2)[nH]1 ZINC000005704970 557669472 /nfs/dbraw/zinc/66/94/72/557669472.db2.gz LWDNPHQWKDVFKJ-PPZDZUQXSA-N -1 0 412.405 4.870 40 30 HJEBRM C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1cc(C#N)c(C#N)c(=O)[n-]1 ZINC000118913511 558842547 /nfs/dbraw/zinc/84/25/47/558842547.db2.gz DJFWMEYJFDXCMF-LBVFDDLJSA-N -1 0 417.553 4.938 40 30 HJEBRM O=C([O-])/C=C/C(CC(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000100502049 559135783 /nfs/dbraw/zinc/13/57/83/559135783.db2.gz TYAQUDYBEOYBNP-OWOJBTEDSA-N -1 0 404.122 4.961 40 30 HJEBRM Cc1cc(Cl)ccc1NC(=O)C(=O)C=C(O)C1=C(C)Nc2ccccc2S1 ZINC000102921744 559153598 /nfs/dbraw/zinc/15/35/98/559153598.db2.gz JOQXBAGORFHTRA-UHFFFAOYSA-N -1 0 400.887 4.565 40 30 HJEBRM COC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccc(C(=O)[O-])cc3C)c2C)c1C ZINC000408908857 560652822 /nfs/dbraw/zinc/65/28/22/560652822.db2.gz DOMRMKWGFUVFNR-DHRITJCHSA-N -1 0 404.466 4.946 40 30 HJEBRM O=C([O-])c1cc(-c2ccc(/C=N\c3ccc(N4CCOCC4)cc3)o2)ccc1Cl ZINC000408931306 560655710 /nfs/dbraw/zinc/65/57/10/560655710.db2.gz JUGJFMCPGUAIGA-OYKKKHCWSA-N -1 0 410.857 4.885 40 30 HJEBRM O=C([O-])COc1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cc2)cc1Cl ZINC000408933441 560655853 /nfs/dbraw/zinc/65/58/53/560655853.db2.gz JQPKQUGMYAMVAZ-HOEBFWFUSA-N -1 0 407.175 4.922 40 30 HJEBRM O=C([O-])c1cc(/N=C\c2cc(Br)c(Br)o2)ccc1Cl ZINC000408950509 560656851 /nfs/dbraw/zinc/65/68/51/560656851.db2.gz FVCPTCXPVQKFQG-BNCCVWRVSA-N -1 0 407.445 4.907 40 30 HJEBRM O=C([O-])c1cc([N+](=O)[O-])ccc1-c1ccc(C=NN=c2[nH]c3ccccc3s2)o1 ZINC000409039029 560668718 /nfs/dbraw/zinc/66/87/18/560668718.db2.gz QJTUJDLCHZVJIC-KEBDBYFISA-N -1 0 408.395 4.609 40 30 HJEBRM O=C([O-])c1cccc(-n2cccc2CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000409107040 560678611 /nfs/dbraw/zinc/67/86/11/560678611.db2.gz OKQUNESWHLXMDH-KSEXSDGBSA-N -1 0 418.331 4.549 40 30 HJEBRM COc1cccc(/C=N/c2ccc(NC(C)=O)cc2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409187252 560688038 /nfs/dbraw/zinc/68/80/38/560688038.db2.gz OAWKEUZPRNXOFY-AFUMVMLFSA-N -1 0 418.449 4.681 40 30 HJEBRM COc1cccc(/C=N/c2ccc([N+](=O)[O-])cc2C)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409186766 560689080 /nfs/dbraw/zinc/68/90/80/560689080.db2.gz HPRKEGUVOIPKGJ-ZMOGYAJESA-N -1 0 420.421 4.940 40 30 HJEBRM COc1cccc(/C=N\c2ccc(C)c([N+](=O)[O-])c2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409190817 560689226 /nfs/dbraw/zinc/68/92/26/560689226.db2.gz WMRZWHNFWWQWBH-CFRMEGHHSA-N -1 0 420.421 4.940 40 30 HJEBRM Cc1ccc(NC(=O)COc2cccc(/C=N/c3cccc(C(=O)[O-])c3)c2)cc1C ZINC000409376534 560716243 /nfs/dbraw/zinc/71/62/43/560716243.db2.gz YWWOZWZLQFUDQM-AFUMVMLFSA-N -1 0 402.450 4.770 40 30 HJEBRM O=C([O-])c1cccc(-c2ccc(/C=C3\S/C(=N/c4ccc(F)cc4)NC3=O)o2)c1 ZINC000059105706 568700668 /nfs/dbraw/zinc/70/06/68/568700668.db2.gz HBAHVSJBHAQEOF-WQRHYEAKSA-N -1 0 408.410 4.676 40 30 HJEBRM [O-]c1c(I)cc(Br)cc1/C=N/c1ccccc1 ZINC000059426260 568706170 /nfs/dbraw/zinc/70/61/70/568706170.db2.gz FIVZZMMBSDCNQY-LZYBPNLTSA-N -1 0 402.029 4.510 40 30 HJEBRM O=C(C=C([O-])c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F ZINC000137121763 569284374 /nfs/dbraw/zinc/28/43/74/569284374.db2.gz OTYOPZXSOVUOJH-UHFFFAOYSA-N -1 0 404.159 4.533 40 30 HJEBRM CCCCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2[O-])cc1OC ZINC000032115408 519913907 /nfs/dbraw/zinc/91/39/07/519913907.db2.gz BLPIJYKFRGMVTK-LPYMAVHISA-N -1 0 415.446 4.587 40 30 HJEBRM N#CC(=C([O-])C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl ZINC000006511724 557705986 /nfs/dbraw/zinc/70/59/86/557705986.db2.gz GAASGHFFQXXFNY-ZDUSSCGKSA-N -1 0 401.171 4.827 40 30 HJEBRM COc1ccc(-n2c(C)cc(C=C3SC(=N)C(c4nccs4)=C3[O-])c2C)cc1 ZINC000136734154 559290433 /nfs/dbraw/zinc/29/04/33/559290433.db2.gz XYWOTTLUSAINLB-BBBSXOBRSA-N -1 0 409.536 4.977 40 30 HJEBRM C=C[C@@H](C)N1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C1=O ZINC000408962184 560658458 /nfs/dbraw/zinc/65/84/58/560658458.db2.gz WZTDKQYTUBDAJC-VCRXTVNUSA-N -1 0 409.463 4.575 40 30 HJEBRM CCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409051820 560670190 /nfs/dbraw/zinc/67/01/90/560670190.db2.gz FEPNHTWLYPUMIF-SLHJDRLVSA-N -1 0 416.886 4.671 40 30 HJEBRM COc1cc(/C=N/c2cccc(Cl)c2C)cc(Br)c1OCC(=O)[O-] ZINC000409209086 560692047 /nfs/dbraw/zinc/69/20/47/560692047.db2.gz FTPSGBCTLHYJHK-DNTJNYDQSA-N -1 0 412.667 4.634 40 30 HJEBRM COc1ccc(/N=C\c2cc(C)n(-c3sc4c(c3C(=O)[O-])CCCC4)c2C)cn1 ZINC000409385257 560717699 /nfs/dbraw/zinc/71/76/99/560717699.db2.gz IUAXNSLLSHDVQL-KSEXSDGBSA-N -1 0 409.511 4.887 40 30 HJEBRM COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(C(=O)[O-])cc3)c3ccccc32)o1 ZINC000409393599 560719494 /nfs/dbraw/zinc/71/94/94/560719494.db2.gz RDJUKEUAHILAIJ-WYMPLXKRSA-N -1 0 402.406 4.518 40 30 HJEBRM COC(=O)C1=C([O-])c2cc(-c3ccccc3)c(-c3ccccc3)c(C#N)c2NC(=O)C1 ZINC000006379014 569046128 /nfs/dbraw/zinc/04/61/28/569046128.db2.gz GMVSBGAEOYADLZ-UHFFFAOYSA-N -1 0 410.429 4.677 40 30 HJEBRM O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cccc([N+](=O)[O-])c2[O-])c(Cl)c1 ZINC000038162577 569362643 /nfs/dbraw/zinc/36/26/43/569362643.db2.gz NUDLPIHKNBWSGX-FOKLQQMPSA-N -1 0 421.796 4.505 40 30 HJEBRM 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 ZINC000118918707 519370868 /nfs/dbraw/zinc/37/08/68/519370868.db2.gz ISWWOVSADRRNCB-MOTMQDDDSA-N -1 0 416.558 4.931 40 30 HJEBRM Cc1ccc2nc3[n-]c(NN=Cc4ccc(OCc5ccccc5)cc4)nnc-3c2c1 ZINC000004596701 557570800 /nfs/dbraw/zinc/57/08/00/557570800.db2.gz UPUJWHWETOIJOQ-AFUMVMLFSA-N -1 0 408.465 4.840 40 30 HJEBRM CCOC(=O)c1ccc(/N=C\c2c3c(cc([N+](=O)[O-])c2[O-])oc2c3CCCC2)cc1 ZINC000083264375 558833145 /nfs/dbraw/zinc/83/31/45/558833145.db2.gz ATGRRYYKVWHFEH-FMCGGJTJSA-N -1 0 408.410 4.853 40 30 HJEBRM COc1ccc(C/N=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)cc1 ZINC000408813059 560643526 /nfs/dbraw/zinc/64/35/26/560643526.db2.gz DMVBTTYUWXEVIK-MYYYXRDXSA-N -1 0 405.450 4.600 40 30 HJEBRM O=C([O-])c1cccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2)c1 ZINC000408931471 560655688 /nfs/dbraw/zinc/65/56/88/560655688.db2.gz MDGYGDHQFSRVIJ-YZSQISJMSA-N -1 0 416.477 4.551 40 30 HJEBRM COc1cc(C=Nc2cccc(C(C)=O)c2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408968460 560659481 /nfs/dbraw/zinc/65/94/81/560659481.db2.gz ZASIBJWVVJRCER-AFUMVMLFSA-N -1 0 403.434 4.926 40 30 HJEBRM O=C([O-])c1cccc(-n2cccc2/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c1 ZINC000409096739 560675824 /nfs/dbraw/zinc/67/58/24/560675824.db2.gz KWEBYZPXHKOUGJ-PDGQHHTCSA-N -1 0 423.881 4.721 40 30 HJEBRM CN1C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)S/C1=N/c1ccccc1 ZINC000409153869 560685151 /nfs/dbraw/zinc/68/51/51/560685151.db2.gz ISMSFDNOTJMAHR-PIJRJAKLSA-N -1 0 404.447 4.879 40 30 HJEBRM CCOc1cc(/C=N/c2ccc(C)cc2C)cc(Br)c1OCC(=O)[O-] ZINC000409199131 560690777 /nfs/dbraw/zinc/69/07/77/560690777.db2.gz BIDSTBWRPORWQZ-UFFVCSGVSA-N -1 0 406.276 4.679 40 30 HJEBRM Cc1cc(CN=Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccccc1C(=O)[O-] ZINC000409210762 560694889 /nfs/dbraw/zinc/69/48/89/560694889.db2.gz KZIHYPAIMJUDRA-MRUKODCESA-N -1 0 402.376 4.652 40 30 HJEBRM O=S(=O)([N-]c1cccnc1)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 ZINC000100393597 560724600 /nfs/dbraw/zinc/72/46/00/560724600.db2.gz QEPGXJSKWDKDPC-SSDVNMTOSA-N -1 0 406.294 4.940 40 30 HJEBRM CCc1n[n-]c(=S)n1N=Cc1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000005410327 560737712 /nfs/dbraw/zinc/73/77/12/560737712.db2.gz JLFUJHPMYQLWPO-SRZZPIQSSA-N -1 0 402.907 4.626 40 30 HJEBRM CCOc1cccc(/C=N/c2c(Br)cc([O-])cc2Br)c1O ZINC000038162406 568486023 /nfs/dbraw/zinc/48/60/23/568486023.db2.gz ONNZVVFFEXQAEG-QGMBQPNBSA-N -1 0 415.081 4.772 40 30 HJEBRM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(N3CCCCC3)cc2)c1[O-] ZINC000016400485 527328220 /nfs/dbraw/zinc/32/82/20/527328220.db2.gz LZYORBJLNKANNH-UDWIEESQSA-N -1 0 404.264 4.804 40 30 HJEBRM C=C[C@@H](C)N1C(=O)S/C(=C\c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)C1=O ZINC000408544459 557361663 /nfs/dbraw/zinc/36/16/63/557361663.db2.gz TZLNSJRZPIWLIW-XTBHVRTMSA-N -1 0 422.462 4.592 40 30 HJEBRM CCCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1 ZINC000005950944 557682335 /nfs/dbraw/zinc/68/23/35/557682335.db2.gz DBQFSDQVPSGPTO-VXLYETTFSA-N -1 0 406.236 4.552 40 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ZINC000409121462 569386614 /nfs/dbraw/zinc/38/66/14/569386614.db2.gz XBNMEWBTVLEHAL-UHFFFAOYSA-N -1 0 404.900 4.738 40 30 HJEBRM C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2c1cc(C#N)c(C#N)c(=O)[n-]1 ZINC000253531216 569389139 /nfs/dbraw/zinc/38/91/39/569389139.db2.gz DJFWMEYJFDXCMF-XBXZSJTOSA-N -1 0 417.553 4.938 40 30 HJEBRM CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1 ZINC000210530902 571049154 /nfs/dbraw/zinc/04/91/54/571049154.db2.gz ZCYFXCBHELTOOF-XGHAMVSDSA-N -1 0 410.495 4.798 40 30 HJEBRM CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)C(O)=C1[O-] ZINC000100047699 559129213 /nfs/dbraw/zinc/12/92/13/559129213.db2.gz QAQJMLQRFWZOBN-DYESRHJHSA-N -1 0 414.539 4.625 40 30 endogenous,in-man HJEBRM Cc1c(/N=C2\S/C(=C\c3ccc(C(F)(F)F)cc3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408944007 560656438 /nfs/dbraw/zinc/65/64/38/560656438.db2.gz ZYOFCIKWXPFDCL-KMHWIDDISA-N -1 0 420.412 4.946 40 30 HJEBRM COc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408966363 560658062 /nfs/dbraw/zinc/65/80/62/560658062.db2.gz MDSGVDALVRFHDE-QRVIBDJDSA-N -1 0 406.394 4.631 40 30 HJEBRM COc1ccc(C/N=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)cc1 ZINC000408968492 560659488 /nfs/dbraw/zinc/65/94/88/560659488.db2.gz ZPTBYIMGGFPUCF-MYYYXRDXSA-N -1 0 405.450 4.600 40 30 HJEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o1 ZINC000409036661 560668765 /nfs/dbraw/zinc/66/87/65/560668765.db2.gz LFNWDNDGRKIPGZ-VAPIAZESSA-N -1 0 412.261 4.667 40 30 HJEBRM CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1 ZINC000409061615 560671749 /nfs/dbraw/zinc/67/17/49/560671749.db2.gz YKLCNRDMEJIUHR-XGHAMVSDSA-N -1 0 410.495 4.798 40 30 HJEBRM CCCCOc1ccccc1/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000409066997 560672398 /nfs/dbraw/zinc/67/23/98/560672398.db2.gz IPOYPXWKJWXKOT-XGHAMVSDSA-N -1 0 410.495 4.798 40 30 HJEBRM O=C([O-])c1cccc(COc2ccc(CN=Nc3ccc(C(F)(F)F)cn3)cc2)c1 ZINC000409108968 560677587 /nfs/dbraw/zinc/67/75/87/560677587.db2.gz YZLGONXEHVCAOD-KBKYJPHKSA-N -1 0 415.371 4.824 40 30 HJEBRM N#Cc1c(/N=C/c2ccc(OCC(=O)[O-])cc2)oc(-c2ccco2)c1-c1ccco1 ZINC000409370318 560716715 /nfs/dbraw/zinc/71/67/15/560716715.db2.gz OVIFDQIZRABWGX-WYMPLXKRSA-N -1 0 402.362 4.885 40 30 HJEBRM C=CCOc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000218413276 569039197 /nfs/dbraw/zinc/03/91/97/569039197.db2.gz MEPOCBYDMHKYDI-UHFFFAOYSA-N -1 0 422.506 4.613 40 30 HJEBRM CC/N=C1\S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)N1CC ZINC000059104116 520206559 /nfs/dbraw/zinc/20/65/59/520206559.db2.gz OCUGHVWBRCEHKT-STCVOBJUSA-N -1 0 404.875 4.610 40 30 HJEBRM COC(=O)c1cccc(Cn2cc(/C=N/c3ccc(C(=O)[O-])cc3)c3ccccc32)c1 ZINC000408542699 557360112 /nfs/dbraw/zinc/36/01/12/557360112.db2.gz NIARNNJUMLALFP-VULFUBBASA-N -1 0 412.445 4.925 40 30 HJEBRM COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(Cl)c(C(=O)[O-])c3)c2C)cc1 ZINC000408743428 557810062 /nfs/dbraw/zinc/81/00/62/557810062.db2.gz UADUSKGHEASBKM-WYMPLXKRSA-N -1 0 410.857 4.983 40 30 HJEBRM CC(C)(C)C(=O)C=C([O-])c1cc(C(C)(C)C)nn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100933517 559141959 /nfs/dbraw/zinc/14/19/59/559141959.db2.gz KBVGUGDGLMNPNB-WJDWOHSUSA-N -1 0 416.434 4.500 40 30 HJEBRM C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CC[C@@H](C)CCOC(=O)CCC(=O)[O-] ZINC000247932974 560036587 /nfs/dbraw/zinc/03/65/87/560036587.db2.gz RJFVWGBZBUWHAM-AEDREYMTSA-N -1 0 408.579 4.970 40 30 biogenic,in-vitro HJEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(C4CCCCC4)cc3)C(=O)[N-]C2=S)cc1 ZINC000408766396 560629980 /nfs/dbraw/zinc/62/99/80/560629980.db2.gz PYLORQTWGFIQJI-BABSMXRMSA-N -1 0 419.550 4.809 40 30 HJEBRM CC/N=C1\S/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C(=O)N1CC ZINC000408781412 560641511 /nfs/dbraw/zinc/64/15/11/560641511.db2.gz CJRIJFNYZMUXBE-STCVOBJUSA-N -1 0 404.875 4.610 40 30 HJEBRM CCN1C(=O)/C(=C\c2cccc(OC(C)C)c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409051536 560670138 /nfs/dbraw/zinc/67/01/38/560670138.db2.gz AQBWINIRFSUIFM-NMSSZPRHSA-N -1 0 410.495 4.796 40 30 HJEBRM CC(C)COc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1 ZINC000409060749 560671176 /nfs/dbraw/zinc/67/11/76/560671176.db2.gz XLKIPIVBEQORBL-FFXWWKDOSA-N -1 0 410.495 4.653 40 30 HJEBRM Cc1cc(Br)ccc1/N=C\c1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000409086394 560674790 /nfs/dbraw/zinc/67/47/90/560674790.db2.gz DONOREOVYQYWNX-IDUWFGFVSA-N -1 0 414.053 4.884 40 30 HJEBRM COC(=O)c1ccc(Cn2cc(/C=N\c3cc(C(=O)[O-])ccc3C)c3ccccc32)o1 ZINC000409392969 560719296 /nfs/dbraw/zinc/71/92/96/560719296.db2.gz OMCHJSCFFMOODG-ROTLSHHCSA-N -1 0 416.433 4.826 40 30 HJEBRM COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2C)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409385993 560719846 /nfs/dbraw/zinc/71/98/46/560719846.db2.gz PNBBMOPFEQDPLH-SSDVNMTOSA-N -1 0 410.382 4.533 40 30 HJEBRM C=CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1CC=C ZINC000059135551 568700977 /nfs/dbraw/zinc/70/09/77/568700977.db2.gz RCSOXLKYJIHXCV-XMHGGMMESA-N -1 0 406.413 4.626 40 30 HJEBRM COc1cc(/C=N/c2ccc(NC(C)=O)cc2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059249380 568703453 /nfs/dbraw/zinc/70/34/53/568703453.db2.gz UBWZONZMWGARRJ-AFUMVMLFSA-N -1 0 418.449 4.681 40 30 HJEBRM O=C([O-])COc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1Cl ZINC000059301999 568704886 /nfs/dbraw/zinc/70/48/86/568704886.db2.gz FIOBUAZFRLTXCV-FBCYGCLPSA-N -1 0 403.059 4.970 40 30 HJEBRM CCc1nnc(C2=C([O-])C(=Cc3cc(C)n(-c4ccccc4)c3C)SC2=N)s1 ZINC000033622982 569362376 /nfs/dbraw/zinc/36/23/76/569362376.db2.gz OOHUJHXLEURVRN-WDGURZEJSA-N -1 0 408.552 4.926 40 30 HJEBRM O=C([O-])c1nc(Cl)c(Cl)c(/N=C/c2cc(Br)ccc2O)c1Cl ZINC000016384326 558789023 /nfs/dbraw/zinc/78/90/23/558789023.db2.gz MQJQRAYOKKVNSA-JJPRUIFNSA-N -1 0 424.465 4.959 40 30 HJEBRM C=CCc1cc(/C=C/C(=O)[O-])cc(OC)c1OCc1ccc(Br)cc1 ZINC000226361120 559273705 /nfs/dbraw/zinc/27/37/05/559273705.db2.gz MHASNENOVUPJAU-JXMROGBWSA-N -1 0 403.272 4.863 40 30 HJEBRM CCOC(=O)c1ccc(-n2c(C)cc(/C=N/Cc3ccc(C(=O)[O-])cc3)c2C)cc1 ZINC000408774120 560639379 /nfs/dbraw/zinc/63/93/79/560639379.db2.gz ABMWTDVWTZOHEM-MFKUBSTISA-N -1 0 404.466 4.588 40 30 HJEBRM CC[C@@H](C)N1C(=O)/C(=C\c2cccc(OCC(=O)[O-])c2)S/C1=N\c1ccc(C)cc1 ZINC000408911020 560653259 /nfs/dbraw/zinc/65/32/59/560653259.db2.gz IONNJFZGWPGJSP-NKFDIFHQSA-N -1 0 424.522 4.861 40 30 HJEBRM Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o1 ZINC000409041231 560669032 /nfs/dbraw/zinc/66/90/32/560669032.db2.gz ZWICFQPQGQWQAT-VAPIAZESSA-N -1 0 412.261 4.667 40 30 HJEBRM CCN1C(=O)/C(=C\c2c(C)n(C)c3ccccc23)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409068283 560672570 /nfs/dbraw/zinc/67/25/70/560672570.db2.gz LCHJVHBWBWCOSC-PGBYLALNSA-N -1 0 419.506 4.809 40 30 HJEBRM COc1ccc(/N=C/c2ccc(OCc3ccc(C(=O)[O-])o3)c(OC)c2)cc1Cl ZINC000409385244 560717724 /nfs/dbraw/zinc/71/77/24/560717724.db2.gz KGLXAQQWJJNWHI-FOKLQQMPSA-N -1 0 415.829 4.978 40 30 HJEBRM CCc1n[n-]c(=S)n1N=Cc1ccccc1OCc1ccc(Br)cc1 ZINC000008766354 560756050 /nfs/dbraw/zinc/75/60/50/560756050.db2.gz VRSVKFXCLCCWGS-RGVLZGJSSA-N -1 0 417.332 4.727 40 30 HJEBRM C=CCn1c(=O)c2c(nc1SCc1ccc(C(=O)[O-])cc1)sc1c2CCCC1 ZINC000006317542 568967608 /nfs/dbraw/zinc/96/76/08/568967608.db2.gz RJAHMNNGZWIDAP-UHFFFAOYSA-N -1 0 412.536 4.513 40 30 HJEBRM CCCCCCCCCCCCCCCC(=O)OC[C@H](O)C1=C([O-])C(O)C(=O)O1 ZINC000100047723 569010033 /nfs/dbraw/zinc/01/00/33/569010033.db2.gz NULLRXHRYOXSEW-UWJYYQICSA-N -1 0 414.539 4.625 40 30 in-vitro HJEBRM N#Cc1ccc([C@@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 ZINC000002386998 569392246 /nfs/dbraw/zinc/39/22/46/569392246.db2.gz NLRURLSPIILXNE-HSZRJFAPSA-N -1 0 412.445 4.613 40 30 HJEBRM COc1ccc(/C=C/C(=O)c2c([O-])c(CC=C(C)C)c(OC)cc2OC)cc1OC ZINC000004104847 291277385 /nfs/dbraw/zinc/27/73/85/291277385.db2.gz FHZCTGDKXLNXHE-DHZHZOJOSA-N -1 0 412.482 4.831 40 30 biogenic,in-vitro HJEBRM 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 ZINC000118918513 521232154 /nfs/dbraw/zinc/23/21/54/521232154.db2.gz ZXQPFGVRKHFTFV-MCPUEVJFSA-N -1 0 417.546 4.728 40 30 HJEBRM N#CC(=C([O-])C(=O)Nc1cccc(C(F)(F)F)c1)c1c(Cl)cccc1Cl ZINC000001613698 526504579 /nfs/dbraw/zinc/50/45/79/526504579.db2.gz JFNWYAKNFQPIPB-NSHDSACASA-N -1 0 401.171 4.827 40 30 HJEBRM CSc1cc(Cl)c(C)cc1S(=O)([O-])=NC(=O)Nc1ccc(Cl)cc1 ZINC000001857854 557292430 /nfs/dbraw/zinc/29/24/30/557292430.db2.gz STQQHZQEPYBXLF-UHFFFAOYSA-N -1 0 405.328 4.739 40 30 HJEBRM CCOC(=O)c1cccc(/N=C\c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)c1 ZINC000408541532 557369744 /nfs/dbraw/zinc/36/97/44/557369744.db2.gz CZXOMCPLYLWFJM-MXAYSNPKSA-N -1 0 416.433 4.908 40 30 HJEBRM CCCCOc1ccc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])cc1OC ZINC000035125121 557380674 /nfs/dbraw/zinc/38/06/74/557380674.db2.gz XENHQVLZDOMAPY-VZAFCAAPSA-N -1 0 417.556 4.706 40 30 HJEBRM CCc1ccc2nc3[n-]c(NN=Cc4ccc(OC5CCCC5)cc4)nnc-3c2c1 ZINC000004660144 557577424 /nfs/dbraw/zinc/57/74/24/557577424.db2.gz RFAFLBCYSIZWED-ZVHZXABRSA-N -1 0 400.486 4.836 40 30 HJEBRM N#CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1 ZINC000408632406 557579749 /nfs/dbraw/zinc/57/97/49/557579749.db2.gz FPHOBPNUNSBEJY-WJDWOHSUSA-N -1 0 413.842 4.510 40 30 HJEBRM Cc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)S1 ZINC000408721526 557767846 /nfs/dbraw/zinc/76/78/46/557767846.db2.gz SEENDKZGQXXRKT-UNOMPAQXSA-N -1 0 404.447 4.845 40 30 HJEBRM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc(C)c1Cl ZINC000100149512 559130747 /nfs/dbraw/zinc/13/07/47/559130747.db2.gz NQNNFNHPFYKAOD-HKOYGPOVSA-N -1 0 409.902 4.963 40 30 HJEBRM C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CC[C@H](C)CCOC(=O)CCC(=O)[O-] ZINC000247932980 560036572 /nfs/dbraw/zinc/03/65/72/560036572.db2.gz RJFVWGBZBUWHAM-BKGYPRMNSA-N -1 0 408.579 4.970 40 30 biogenic,in-vitro HJEBRM C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)SC1=S ZINC000408806036 560643380 /nfs/dbraw/zinc/64/33/80/560643380.db2.gz AFJPVMWXJJVKRP-DHDCSXOGSA-N -1 0 405.884 4.685 40 30 HJEBRM O=C([O-])c1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1 ZINC000408941628 560656276 /nfs/dbraw/zinc/65/62/76/560656276.db2.gz WMSNBJPYANNPAZ-PDGQHHTCSA-N -1 0 423.881 4.721 40 30 HJEBRM CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000408961074 560658137 /nfs/dbraw/zinc/65/81/37/560658137.db2.gz QUMJFLZLTSRDQD-UBWZAKNHSA-N -1 0 421.522 4.609 40 30 HJEBRM CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000409061706 560671753 /nfs/dbraw/zinc/67/17/53/560671753.db2.gz GIQSJLYGQMJMJO-NMSSZPRHSA-N -1 0 410.495 4.798 40 30 HJEBRM CC(C)/N=C1\S/C(=C\c2cc(Br)cc(Cl)c2[O-])C(=O)N1C(C)C ZINC000409213666 560696195 /nfs/dbraw/zinc/69/61/95/560696195.db2.gz QDSHTPBMQXMDOU-WKOWUCLCSA-N -1 0 417.756 4.897 40 30 HJEBRM O=S(=O)([N-]c1ccccn1)c1ccc(/N=C/c2ccccc2C(F)(F)F)cc1 ZINC000004147903 560735335 /nfs/dbraw/zinc/73/53/35/560735335.db2.gz VAGXTZPLBXYQQW-ZMOGYAJESA-N -1 0 405.401 4.652 40 30 HJEBRM Cc1c(/N=C/c2cc(Br)cc(Br)c2[O-])cccc1[N+](=O)[O-] ZINC000003153412 568858704 /nfs/dbraw/zinc/85/87/04/568858704.db2.gz AQKUYPOUGLDODG-REZTVBANSA-N -1 0 414.053 4.884 40 30 HJEBRM COc1ccc(-c2cc(-c3ccc(Cl)c(Cl)c3)c(C#N)c(=O)[n-]2)cc1OC ZINC000016227586 569030179 /nfs/dbraw/zinc/03/01/79/569030179.db2.gz ITDAMTSPODTFEI-UHFFFAOYSA-N -1 0 401.249 4.905 40 30 HJEBRM CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)C=CC(=O)[C@@H]13 ZINC000004028746 569321399 /nfs/dbraw/zinc/32/13/99/569321399.db2.gz JEPJECUEGPLKEW-PHRXHVBNSA-N -1 0 410.554 4.836 40 30 HJEBRM O=C(NCc1cccnc1)c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000001744051 526769659 /nfs/dbraw/zinc/76/96/59/526769659.db2.gz ATFXVYYZRSDIDJ-WYMPLXKRSA-N -1 0 400.265 4.775 40 30 HJEBRM Cn1c2ccccc2nc1/N=C\c1cc(Br)cc(Br)c1[O-] ZINC000038167293 527114266 /nfs/dbraw/zinc/11/42/66/527114266.db2.gz STHMNISTADVPBA-LSCVHKIXSA-N -1 0 409.081 4.555 40 30 HJEBRM O=C([O-])c1ccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)cc1Cl ZINC000004740777 557590666 /nfs/dbraw/zinc/59/06/66/557590666.db2.gz VFJHVQDADZYLCB-ZVHZXABRSA-N -1 0 410.857 4.885 40 30 HJEBRM C#CCOc1c(Cl)cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc1OC ZINC000408634967 557597921 /nfs/dbraw/zinc/59/79/21/557597921.db2.gz VXTQBJIJJUPVOF-BOPFTXTBSA-N -1 0 415.854 4.720 40 30 HJEBRM CCN(CC)c1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1 ZINC000035657014 557811932 /nfs/dbraw/zinc/81/19/32/557811932.db2.gz NFKWKDQXUSYDSE-MIIQOVFOSA-N -1 0 423.538 4.855 40 30 HJEBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2N=CC2=NC(c3ccco3)OC2=O)cc1 ZINC000016310593 558785353 /nfs/dbraw/zinc/78/53/53/558785353.db2.gz NHXAMYYKXPRYJT-LPYMAVHISA-N -1 0 423.450 4.500 40 30 HJEBRM CCO[P@](=O)([O-])[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O ZINC000118924128 559205884 /nfs/dbraw/zinc/20/58/84/559205884.db2.gz ARGWAAXIRBUPTJ-KVWWBZGASA-N -1 0 422.502 4.924 40 30 HJEBRM CCc1nnc(C2=C([O-])C(=Cc3cc(C(C)C)c(OC)cc3C)SC2=N)s1 ZINC000137365813 559291535 /nfs/dbraw/zinc/29/15/35/559291535.db2.gz DITGWRQDYVDFMJ-HNNQCDMISA-N -1 0 401.557 4.959 40 30 HJEBRM COc1cc(/C=N\c2ccc(N(C)C)cc2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408852003 560646874 /nfs/dbraw/zinc/64/68/74/560646874.db2.gz PFMJAJOSZGQMJE-MYYYXRDXSA-N -1 0 404.466 4.789 40 30 HJEBRM Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1Cl ZINC000408914987 560653978 /nfs/dbraw/zinc/65/39/78/560653978.db2.gz SVHUXHGUOOAQSC-UHFFFAOYSA-N -1 0 405.837 4.908 40 30 HJEBRM COC(=O)c1cccc(/N=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)c1C ZINC000408959713 560657547 /nfs/dbraw/zinc/65/75/47/560657547.db2.gz DPWGLXHPGCWUHT-AFUMVMLFSA-N -1 0 403.434 4.809 40 30 HJEBRM CC1=NOC(=O)/C1=C\c1cc(Cl)c(OCc2ccc(C(=O)[O-])cc2)c(Cl)c1 ZINC000409085394 560674249 /nfs/dbraw/zinc/67/42/49/560674249.db2.gz ZKRCWUZJBFLPJU-NSIKDUERSA-N -1 0 406.221 4.587 40 30 HJEBRM O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1/C=N/[O-] ZINC000409088030 560674975 /nfs/dbraw/zinc/67/49/75/560674975.db2.gz VSZDWVRDJHNMDE-FBCYGCLPSA-N -1 0 405.126 4.977 40 30 HJEBRM Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cccn3-c3ccc(C(=O)[O-])cc3)S2)c1 ZINC000409248640 560701841 /nfs/dbraw/zinc/70/18/41/560701841.db2.gz HNSMSBGWAGTZST-MOSHPQCFSA-N -1 0 417.490 4.684 40 30 HJEBRM C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)SC1=S ZINC000015226987 560854281 /nfs/dbraw/zinc/85/42/81/560854281.db2.gz JNDLTHWZDQVKAW-OQLLNIDSSA-N -1 0 405.884 4.685 40 30 HJEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1OCC ZINC000059136322 568701435 /nfs/dbraw/zinc/70/14/35/568701435.db2.gz PJUAOFGHMMKFFT-DTQAZKPQSA-N -1 0 410.470 4.625 40 30 HJEBRM C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2c1cc(C#N)c(C#N)c(=O)[n-]1 ZINC000252469978 569387579 /nfs/dbraw/zinc/38/75/79/569387579.db2.gz DJFWMEYJFDXCMF-BPWLUIAKSA-N -1 0 417.553 4.938 40 30 HJEBRM O=C([O-])c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 ZINC000033337362 526360471 /nfs/dbraw/zinc/36/04/71/526360471.db2.gz YJERZTWILLUUHS-MSXFZWOLSA-N -1 0 408.479 4.599 40 30 HJEBRM Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2\C=C(C)C(=O)C=C2C)c(C)cc1O ZINC000004501387 557560385 /nfs/dbraw/zinc/56/03/85/557560385.db2.gz WRRLLJYTSAASLP-FCDQGJHFSA-N -1 0 410.491 4.533 40 30 HJEBRM 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 ZINC000118918708 558545583 /nfs/dbraw/zinc/54/55/83/558545583.db2.gz ISWWOVSADRRNCB-OWBGHGINSA-N -1 0 416.558 4.931 40 30 HJEBRM CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC(=O)C(O)=C1[O-] ZINC000100228749 559132593 /nfs/dbraw/zinc/13/25/93/559132593.db2.gz QAQJMLQRFWZOBN-UWJYYQICSA-N -1 0 414.539 4.625 40 30 endogenous,in-man HJEBRM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000105573019 559162966 /nfs/dbraw/zinc/16/29/66/559162966.db2.gz SKUGFJYVFSNVRK-OAQYLSRUSA-N -1 0 411.490 4.805 40 30 HJEBRM COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c2ccccc12 ZINC000408797464 560642085 /nfs/dbraw/zinc/64/20/85/560642085.db2.gz SAAOYMMPUNHMAV-RLYGRLLTSA-N -1 0 418.474 4.780 40 30 HJEBRM CC(C)COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1 ZINC000409056772 560670373 /nfs/dbraw/zinc/67/03/73/560670373.db2.gz IFHFFNFLFKFPLM-FFXWWKDOSA-N -1 0 410.495 4.653 40 30 HJEBRM CCCCOc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)[O-])c2)N(C)C1=O ZINC000409058243 560670709 /nfs/dbraw/zinc/67/07/09/560670709.db2.gz JUURAPCSHRNFNM-XGHAMVSDSA-N -1 0 410.495 4.798 40 30 HJEBRM CC(C)COc1ccccc1/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000409059947 560671079 /nfs/dbraw/zinc/67/10/79/560671079.db2.gz ZATYZOBSEWPUAZ-FFXWWKDOSA-N -1 0 410.495 4.653 40 30 HJEBRM CCOc1ccc(Cl)cc1/C=C1/S/C(=N\c2cccc(C(=O)[O-])c2)N(C)C1=O ZINC000409072739 560673493 /nfs/dbraw/zinc/67/34/93/560673493.db2.gz SFFMZTSAXXZYHA-SLHJDRLVSA-N -1 0 416.886 4.671 40 30 HJEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N\c2ccccc2Br)c1 ZINC000409094211 560674697 /nfs/dbraw/zinc/67/46/97/560674697.db2.gz CBAPTPYZHLMVMH-APSNUPSMSA-N -1 0 400.026 4.576 40 30 HJEBRM O=[N+]([O-])c1cc(Br)cc(/C=N\c2ccccc2Br)c1[O-] ZINC000409109212 560677612 /nfs/dbraw/zinc/67/76/12/560677612.db2.gz ZSMKMYCILQMRLE-APSNUPSMSA-N -1 0 400.026 4.576 40 30 HJEBRM CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCC(=O)[O-] ZINC000409202799 560693473 /nfs/dbraw/zinc/69/34/73/560693473.db2.gz SIBOQBCYYNLPHQ-SRZZPIQSSA-N -1 0 406.276 4.624 40 30 HJEBRM COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCC(=O)[O-] ZINC000409212318 560695675 /nfs/dbraw/zinc/69/56/75/560695675.db2.gz OVSXXMATUYKMMW-DNTJNYDQSA-N -1 0 412.667 4.634 40 30 HJEBRM COc1ccc(Cl)cc1/N=C/c1ccc(OCc2ccc(C(=O)[O-])o2)c(OC)c1 ZINC000409385880 560719793 /nfs/dbraw/zinc/71/97/93/560719793.db2.gz NYPZQURUQXRQKG-FOKLQQMPSA-N -1 0 415.829 4.978 40 30 HJEBRM Cc1ccc(NC(=O)COc2cccc(/C=N/c3ccc(C(=O)[O-])cc3)c2)cc1C ZINC000409387260 560719890 /nfs/dbraw/zinc/71/98/90/560719890.db2.gz PCPFDAZPKPBMGY-AFUMVMLFSA-N -1 0 402.450 4.770 40 30 HJEBRM C=CCOc1ccccc1/C=C1\SC(=S)N(c2ccc(C)c(C(=O)[O-])c2)C1=O ZINC000005373773 568965260 /nfs/dbraw/zinc/96/52/60/568965260.db2.gz SPHHSDKZACQFKO-WQRHYEAKSA-N -1 0 411.504 4.664 40 30 HJEBRM O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(Cl)c1 ZINC000038162639 569362580 /nfs/dbraw/zinc/36/25/80/569362580.db2.gz BOKXPAOSTDKCCV-FOKLQQMPSA-N -1 0 421.796 4.505 40 30 HJEBRM C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2c1cc(C#N)c(C#N)c(=O)[n-]1 ZINC000252469979 569387575 /nfs/dbraw/zinc/38/75/75/569387575.db2.gz DJFWMEYJFDXCMF-GIHDDHAISA-N -1 0 417.553 4.938 40 30 HJEBRM CCOC(=O)c1ccc(/N=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)cc1 ZINC000408543665 557360728 /nfs/dbraw/zinc/36/07/28/557360728.db2.gz RZQNUYPWHWFVSF-DHRITJCHSA-N -1 0 416.433 4.908 40 30 HJEBRM COC(=O)c1cccc(/N=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)c1C ZINC000408544156 557361055 /nfs/dbraw/zinc/36/10/55/557361055.db2.gz VFFUMPUUYJINEN-BRJLIKDPSA-N -1 0 416.433 4.826 40 30 HJEBRM N#CCOc1cccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c1 ZINC000408634440 557604871 /nfs/dbraw/zinc/60/48/71/557604871.db2.gz RGLYDXDNTDVIRV-WJDWOHSUSA-N -1 0 413.842 4.510 40 30 HJEBRM CC1=C(C(O)=CC(=O)C(=O)Nc2ccccc2C(F)(F)F)Sc2ccccc2N1 ZINC000102939835 559153723 /nfs/dbraw/zinc/15/37/23/559153723.db2.gz QSLYFLOUBRBPPU-UHFFFAOYSA-N -1 0 420.412 4.622 40 30 HJEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc(Br)cc2)c1 ZINC000003155739 559168059 /nfs/dbraw/zinc/16/80/59/559168059.db2.gz QRZVLZQZADSJMX-FRKPEAEDSA-N -1 0 400.026 4.576 40 30 HJEBRM C=CCc1cc(/C=N\c2ccc(C)cc2Br)cc(OC)c1OCC(=O)[O-] ZINC000408851776 560646870 /nfs/dbraw/zinc/64/68/70/560646870.db2.gz GBFXMOWYTLDKIE-JJFYIABZSA-N -1 0 418.287 4.709 40 30 HJEBRM COc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408851359 560647298 /nfs/dbraw/zinc/64/72/98/560647298.db2.gz BVYGTLYFTBOOTK-QRVIBDJDSA-N -1 0 406.394 4.631 40 30 HJEBRM CCCCN1C(=O)/C(=C\c2cccc(OCC(=O)[O-])c2)S/C1=N\c1ccc(C)cc1 ZINC000408915350 560654001 /nfs/dbraw/zinc/65/40/01/560654001.db2.gz XSRJFMMUUULHIK-ZSICUCBDSA-N -1 0 424.522 4.863 40 30 HJEBRM CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000408961668 560658306 /nfs/dbraw/zinc/65/83/06/560658306.db2.gz UKVAZIJQLQDHDD-KWKLDLJFSA-N -1 0 421.522 4.609 40 30 HJEBRM COc1cc(/C=N\c2ccc(N(C)C)cc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408966924 560659303 /nfs/dbraw/zinc/65/93/03/560659303.db2.gz PATRESJSRADPIU-MYYYXRDXSA-N -1 0 404.466 4.789 40 30 HJEBRM CCN1C(=O)/C(=C\c2ccccc2OC(C)C)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409052368 560669517 /nfs/dbraw/zinc/66/95/17/560669517.db2.gz CZQXXYYLYFZCMB-NMSSZPRHSA-N -1 0 410.495 4.796 40 30 HJEBRM CN1C(=O)/C(=C\c2cccc(Cl)c2Cl)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409056773 560670375 /nfs/dbraw/zinc/67/03/75/560670375.db2.gz IIQNUYAAZGSCIJ-VMRLKROVSA-N -1 0 407.278 4.925 40 30 HJEBRM O=[N+]([O-])c1cc(Br)cc(/C=N/c2cccc(Br)c2)c1[O-] ZINC000409106765 560678592 /nfs/dbraw/zinc/67/85/92/560678592.db2.gz OXNBSSZANMIDPQ-FRKPEAEDSA-N -1 0 400.026 4.576 40 30 HJEBRM CC(C)/N=C1\S/C(=C/c2cc(Cl)cc(Br)c2[O-])C(=O)N1C(C)C ZINC000409203836 560693936 /nfs/dbraw/zinc/69/39/36/560693936.db2.gz ZCUKZSONXCNUBK-GEHGQZCVSA-N -1 0 417.756 4.897 40 30 HJEBRM O=C([O-])c1cc(NN=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)ccc1Cl ZINC000409215178 560696809 /nfs/dbraw/zinc/69/68/09/560696809.db2.gz XXTAWORPCAACEN-YVNNLAQVSA-N -1 0 412.789 4.580 40 30 HJEBRM COC(=O)c1ccc(Cn2cc(/C=N/c3cccc(C(=O)[O-])c3)c3ccccc32)o1 ZINC000409391948 560719058 /nfs/dbraw/zinc/71/90/58/560719058.db2.gz KLSUZYGTZCFRRB-WYMPLXKRSA-N -1 0 402.406 4.518 40 30 HJEBRM C=CCn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(S(=O)(=O)[O-])cc1 ZINC000016737560 569005373 /nfs/dbraw/zinc/00/53/73/569005373.db2.gz BULWOPROMRZMFM-UHFFFAOYSA-O -1 0 407.924 4.532 40 30 HJEBRM O=[N+]([O-])c1cc(Br)c([O-])c(C=NNc2ccc(Cl)cc2Cl)c1 ZINC000038175676 527326675 /nfs/dbraw/zinc/32/66/75/527326675.db2.gz VZVCDURJJJBIJX-UBKPWBPPSA-N -1 0 405.035 4.816 40 30 HJEBRM N#CC(=C([O-])C(=O)Nc1cccc(C(F)(F)F)c1)c1c(Cl)cccc1Cl ZINC000006511727 557706231 /nfs/dbraw/zinc/70/62/31/557706231.db2.gz JFNWYAKNFQPIPB-LLVKDONJSA-N -1 0 401.171 4.827 40 30 HJEBRM Cc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)c(C(=O)[O-])c3)o2)S1 ZINC000408721449 557769112 /nfs/dbraw/zinc/76/91/12/557769112.db2.gz QRSGKVJCDUFUBA-ODLFYWEKSA-N -1 0 420.446 4.550 40 30 HJEBRM C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1cc(C#N)c(C#N)c(=O)[n-]1 ZINC000118913510 558842523 /nfs/dbraw/zinc/84/25/23/558842523.db2.gz DJFWMEYJFDXCMF-TWBQHNPXSA-N -1 0 417.553 4.938 40 30 HJEBRM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000105573018 559162974 /nfs/dbraw/zinc/16/29/74/559162974.db2.gz SKUGFJYVFSNVRK-NRFANRHFSA-N -1 0 411.490 4.805 40 30 HJEBRM O=C([O-])c1ccc(COc2ccccc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 ZINC000408855986 560647843 /nfs/dbraw/zinc/64/78/43/560647843.db2.gz IGUOTLDKFJUIOV-YZSQISJMSA-N -1 0 416.477 4.551 40 30 HJEBRM CC[C@H](C)N1C(=O)/C(=C\c2ccc(OCC(=O)[O-])cc2)S/C1=N\c1ccc(C)cc1 ZINC000408908671 560652752 /nfs/dbraw/zinc/65/27/52/560652752.db2.gz AWWJAPVYNRXFFF-ADEAAYACSA-N -1 0 424.522 4.861 40 30 HJEBRM Cc1ccc(/N=C2\S/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2CC(C)C)cc1 ZINC000408910441 560653137 /nfs/dbraw/zinc/65/31/37/560653137.db2.gz IIMHZJFEAOGNNU-OESWBVNESA-N -1 0 411.483 4.869 40 30 HJEBRM COC(=O)c1ccc(-n2c(C)cc(/C=N/c3cccc(C(=O)[O-])c3C)c2C)c(C)c1 ZINC000408931065 560655682 /nfs/dbraw/zinc/65/56/82/560655682.db2.gz GRFOWQUFCYHQHM-DHRITJCHSA-N -1 0 404.466 4.946 40 30 HJEBRM COC(=O)c1ccc(C)c(/N=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)c1 ZINC000408960602 560657972 /nfs/dbraw/zinc/65/79/72/560657972.db2.gz NDPGEKBWAHSQSQ-AFUMVMLFSA-N -1 0 403.434 4.809 40 30 HJEBRM CCCCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c1 ZINC000409058323 560670689 /nfs/dbraw/zinc/67/06/89/560670689.db2.gz MJNVKTUXCYRCEN-NMSSZPRHSA-N -1 0 410.495 4.798 40 30 HJEBRM Cn1cccc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccc(C(=O)[O-])cc2)C1=O ZINC000409094885 560674774 /nfs/dbraw/zinc/67/47/74/560674774.db2.gz GLKSVNSQCQPAPQ-KWKLDLJFSA-N -1 0 417.490 4.528 40 30 HJEBRM Cc1ccc(/N=C/c2cc(Br)cc(I)c2[O-])cc1 ZINC000409103186 560677480 /nfs/dbraw/zinc/67/74/80/560677480.db2.gz VBPYBNJZNNPYBQ-CAOOACKPSA-N -1 0 416.056 4.818 40 30 HJEBRM O=C([O-])c1cccc(-n2cccc2/C=N\c2ccccc2I)c1 ZINC000409105300 560678389 /nfs/dbraw/zinc/67/83/89/560678389.db2.gz MKNGXACWVHNNBD-NDENLUEZSA-N -1 0 416.218 4.531 40 30 HJEBRM COC(=O)c1ccc(/N=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)c(C)c1 ZINC000059105067 568700570 /nfs/dbraw/zinc/70/05/70/568700570.db2.gz CZSJPUXPITVZEQ-AFUMVMLFSA-N -1 0 403.434 4.809 40 30 HJEBRM COC(=O)c1ccc(/N=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)cc1 ZINC000059302089 568705027 /nfs/dbraw/zinc/70/50/27/568705027.db2.gz VOCKECUBXVEKGV-AFUMVMLFSA-N -1 0 419.433 4.510 40 30 HJEBRM Cc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)[O-])C2=C1C(=O)CC(C)(C)C2 ZINC000020026302 569046854 /nfs/dbraw/zinc/04/68/54/569046854.db2.gz GDRUNTDOYIRBQZ-UHFFFAOYSA-N -1 0 421.537 4.765 40 30 HJEBRM CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])ccc1OCC(C)C ZINC000137782303 569363064 /nfs/dbraw/zinc/36/30/64/569363064.db2.gz DLCDMGDIYVRBPG-QADQVNOWSA-N -1 0 402.541 4.994 40 30 HJEBRM CC(C)n1c(C=CC(=O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21 ZINC000022060756 519918036 /nfs/dbraw/zinc/91/80/36/519918036.db2.gz FSIBOMHNSMFWBF-CVTTXWKISA-N -1 0 409.457 4.836 40 30 in-vitro HJEBRM Cc1ccc(/N=C\c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)cc1[N+](=O)[O-] ZINC000408542438 557360102 /nfs/dbraw/zinc/36/01/02/557360102.db2.gz LOICGPZQIXVVHL-KSEXSDGBSA-N -1 0 403.394 4.948 40 30 HJEBRM COc1ccc(O)c(/C(CCCCCC/C(=N\O)c2cc(OC)ccc2O)=N/[O-])c1 ZINC000006181639 557693074 /nfs/dbraw/zinc/69/30/74/557693074.db2.gz OSKUUQXQTSDBBQ-BLVCXSLXSA-N -1 0 416.474 4.512 40 30 HJEBRM COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)S2)cc1 ZINC000408763179 560629417 /nfs/dbraw/zinc/62/94/17/560629417.db2.gz HZSNGXKQLKFYNH-UNOMPAQXSA-N -1 0 420.446 4.545 40 30 HJEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3ccc(F)cc3)c2)c1[O-] ZINC000008935068 560640596 /nfs/dbraw/zinc/64/05/96/560640596.db2.gz ZUJUEVRIPWJRLJ-ZMOGYAJESA-N -1 0 423.400 4.841 40 30 HJEBRM COc1ccc([N+](=O)[O-])cc1/N=C\c1ccccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408853752 560647648 /nfs/dbraw/zinc/64/76/48/560647648.db2.gz REFDPBIMRCPQAV-QRVIBDJDSA-N -1 0 406.394 4.631 40 30 HJEBRM COc1cc(/C=N/c2ccc(NC(C)=O)cc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408965134 560658935 /nfs/dbraw/zinc/65/89/35/560658935.db2.gz GYPGXWWURWWBFM-AFUMVMLFSA-N -1 0 418.449 4.681 40 30 HJEBRM CCCN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)S/C1=N/c1ccc(Cl)cc1 ZINC000409084336 560674148 /nfs/dbraw/zinc/67/41/48/560674148.db2.gz XPYYFIKLSPXUHO-BBNBJWFKSA-N -1 0 417.874 4.968 40 30 HJEBRM [O-]c1c(I)cc(Br)cc1/C=N\c1ccccc1F ZINC000409101975 560677302 /nfs/dbraw/zinc/67/73/02/560677302.db2.gz ZSLKIKAEWNKHOY-IDUWFGFVSA-N -1 0 420.019 4.649 40 30 HJEBRM COC(=O)c1cccc(/N=C\c2cccc(OC)c2OCc2ccc(C(=O)[O-])cc2)c1 ZINC000409187377 560687996 /nfs/dbraw/zinc/68/79/96/560687996.db2.gz PQTYNDDBDZZVEI-QFEZKATASA-N -1 0 419.433 4.510 40 30 HJEBRM COc1cc(/C=N\c2ccc(Cl)cc2O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000409385873 560719830 /nfs/dbraw/zinc/71/98/30/560719830.db2.gz NVGSTRLIDAKZPX-YVNNLAQVSA-N -1 0 401.802 4.675 40 30 HJEBRM COc1ccc(C(=O)/C=C/c2cc(Br)c([O-])c(Br)c2)cc1 ZINC000007939536 568484211 /nfs/dbraw/zinc/48/42/11/568484211.db2.gz PHNIKSHKNPQVAQ-FARCUNLSSA-N -1 0 412.077 4.822 40 30 HJEBRM N#Cc1ccccc1CN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C1=O ZINC000409161967 569386668 /nfs/dbraw/zinc/38/66/68/569386668.db2.gz XWBAJQXYXKXCFA-CHHVJCJISA-N -1 0 405.262 4.807 40 30 HJEBRM O=C([O-])c1ccc(COc2ccccc2CN=Nc2ccc(C(F)(F)F)cn2)cc1 ZINC000408959783 560657613 /nfs/dbraw/zinc/65/76/13/560657613.db2.gz FVAMUPNLJIQLLM-RAWMCFOBSA-N -1 0 415.371 4.824 40 30 HJEBRM COc1cc(C=Nc2ccc(C(C)=O)cc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408966532 560658060 /nfs/dbraw/zinc/65/80/60/560658060.db2.gz NCNFCXXHRWPAJU-AFUMVMLFSA-N -1 0 403.434 4.926 40 30 HJEBRM O=C([O-])c1cccc(-n2cccc2/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c1 ZINC000409100225 560676912 /nfs/dbraw/zinc/67/69/12/560676912.db2.gz VOAGBMKHABKAMT-PDGQHHTCSA-N -1 0 423.881 4.721 40 30 HJEBRM COC(=O)c1ccc(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000409188002 560687997 /nfs/dbraw/zinc/68/79/97/560687997.db2.gz WFYDPYAQFLWYMA-AFUMVMLFSA-N -1 0 419.433 4.510 40 30 HJEBRM COC(=O)c1ccc(Cn2cc(/C=N/c3cccc(C(=O)[O-])c3C)c3ccccc32)o1 ZINC000409391608 560718975 /nfs/dbraw/zinc/71/89/75/560718975.db2.gz IYESEJMFYRLZLI-BRJLIKDPSA-N -1 0 416.433 4.826 40 30 HJEBRM O=S(=O)([N-]c1cccnc1)c1ccc(/N=C/c2c(Cl)cccc2Cl)cc1 ZINC000100403702 560724551 /nfs/dbraw/zinc/72/45/51/560724551.db2.gz WJRWNRYKWBYRIE-WSDLNYQXSA-N -1 0 406.294 4.940 40 30 HJEBRM CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2[O-])c1 ZINC000006263828 560740648 /nfs/dbraw/zinc/74/06/48/560740648.db2.gz QEHGDXAJPNUTIL-SRZZPIQSSA-N -1 0 405.838 4.842 40 30 HJEBRM CCCCC(=O)Nc1cccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])c1 ZINC000038179875 569362657 /nfs/dbraw/zinc/36/26/57/569362657.db2.gz DYZXGBGRKPNBHI-RGVLZGJSSA-N -1 0 420.263 4.942 40 30 HJEBRM CC(C)n1c(C=CC(=O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21 ZINC000022060753 519918195 /nfs/dbraw/zinc/91/81/95/519918195.db2.gz FSIBOMHNSMFWBF-TZZQJPOUSA-N -1 0 409.457 4.836 40 30 in-vitro HJEBRM Cc1cc([N+](=O)[O-])ccc1/N=C/c1cn(Cc2ccc(C(=O)[O-])o2)c2ccccc12 ZINC000408542371 557360133 /nfs/dbraw/zinc/36/01/33/557360133.db2.gz LLHBFCVIGFRMKR-FOKLQQMPSA-N -1 0 403.394 4.948 40 30 HJEBRM C=C[C@H](C)N1C(=O)S/C(=C\c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)C1=O ZINC000408544448 557361705 /nfs/dbraw/zinc/36/17/05/557361705.db2.gz TZLNSJRZPIWLIW-GJUHEBOISA-N -1 0 422.462 4.592 40 30 HJEBRM CC[C@@H](C(=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000068591375 558863562 /nfs/dbraw/zinc/86/35/62/558863562.db2.gz AYYYDLPIWJFWNG-VKHMYHEASA-N -1 0 406.138 4.836 40 30 HJEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccccc2N2CCCCC2)c1 ZINC000066339477 558983676 /nfs/dbraw/zinc/98/36/76/558983676.db2.gz YHCJRGLUIJUYNE-UDWIEESQSA-N -1 0 404.264 4.804 40 30 HJEBRM CC(C)C(=O)c1c(O)cc([O-])c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C ZINC000014611890 560222928 /nfs/dbraw/zinc/22/29/28/560222928.db2.gz AYAUOXWJIWVPSO-CQSZACIVSA-N -1 0 414.498 4.527 40 30 biogenic,in-vitro HJEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(C4CCCCC4)cc3)C(=O)[N-]C2=S)cc1 ZINC000408766398 560629943 /nfs/dbraw/zinc/62/99/43/560629943.db2.gz PYLORQTWGFIQJI-QEMKNDADSA-N -1 0 419.550 4.809 40 30 HJEBRM CCCCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])cc2)S/C1=N\c1ccc(C)cc1 ZINC000408910224 560653060 /nfs/dbraw/zinc/65/30/60/560653060.db2.gz GIWWMSQVPPRSSZ-ZSICUCBDSA-N -1 0 424.522 4.863 40 30 HJEBRM Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2cccc(C(=O)[O-])c2)N(C)C1=O ZINC000408959811 560657672 /nfs/dbraw/zinc/65/76/72/560657672.db2.gz GFFKUDHBPBRBKM-KWKLDLJFSA-N -1 0 421.522 4.527 40 30 HJEBRM O=C([O-])c1ccc(-n2cccc2CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000409106656 560678629 /nfs/dbraw/zinc/67/86/29/560678629.db2.gz OOCNNHXPZMAXCG-FOKLQQMPSA-N -1 0 418.331 4.549 40 30 HJEBRM CCc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000409228339 560698298 /nfs/dbraw/zinc/69/82/98/560698298.db2.gz XOJBUYDCAZDQDU-ZHZULCJRSA-N -1 0 417.490 4.630 40 30 HJEBRM COc1cccc(/C=N/c2ccc(Br)c(Cl)c2)c1O[C@H](C)C(=O)[O-] ZINC000409239849 560699812 /nfs/dbraw/zinc/69/98/12/560699812.db2.gz QXPZVQHQGXVGKZ-KTMXNEEYSA-N -1 0 412.667 4.714 40 30 HJEBRM O=S(=O)([N-]c1ccccn1)c1ccc(/N=C/c2cccc(C(F)(F)F)c2)cc1 ZINC000005882736 560738736 /nfs/dbraw/zinc/73/87/36/560738736.db2.gz QBWHXGGQPCSIJE-ZMOGYAJESA-N -1 0 405.401 4.652 40 30 HJEBRM O=C([O-])c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)o2)cc1 ZINC000059105741 568700597 /nfs/dbraw/zinc/70/05/97/568700597.db2.gz NGDNINXEEDQHFP-WOJGMQOQSA-N -1 0 408.410 4.676 40 30 HJEBRM COc1cc(C=Nc2cccc(C(C)=O)c2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059248860 568703174 /nfs/dbraw/zinc/70/31/74/568703174.db2.gz XTZSVBLLXIFXNU-AFUMVMLFSA-N -1 0 403.434 4.926 40 30 HJEBRM Cc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000059678790 568709932 /nfs/dbraw/zinc/70/99/32/568709932.db2.gz YZKUZFKTODMQDP-SSDVNMTOSA-N -1 0 412.833 4.800 40 30 HJEBRM C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N/c1ccc(S(=O)(=O)[O-])cc1 ZINC000102934564 569042193 /nfs/dbraw/zinc/04/21/93/569042193.db2.gz BULWOPROMRZMFM-CZIZESTLSA-N -1 0 406.916 4.535 40 30 HJEBRM [O-]c1c(Br)cc(/C=N/NCc2ccccc2Cl)cc1Br ZINC000008811308 569341917 /nfs/dbraw/zinc/34/19/17/569341917.db2.gz YKZDYNJYVHMAKS-CNHKJKLMSA-N -1 0 418.516 4.694 40 30 HJEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(C(C)C)cc3)c(C#N)c2=O)cc1C ZINC000409196724 569386840 /nfs/dbraw/zinc/38/68/40/569386840.db2.gz WMLNTNJDRNNTPC-WQLSENKSSA-N -1 0 413.477 4.713 40 30 HJEBRM O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(-c3nc4ccccc4o3)c([O-])c1)OCO2 ZINC000001434923 527340827 /nfs/dbraw/zinc/34/08/27/527340827.db2.gz FYWUWVLVIYEMTO-LSHDLFTRSA-N -1 0 403.350 4.588 40 30 HJEBRM C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@H]1CC[C@H](C)CCOC(=O)CCC(=O)[O-] ZINC000247932987 560036591 /nfs/dbraw/zinc/03/65/91/560036591.db2.gz RJFVWGBZBUWHAM-CBUQDTOWSA-N -1 0 408.579 4.970 40 30 biogenic,in-vitro HJEBRM COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(Cl)c(C(=O)[O-])c3)c2C)cc1 ZINC000408938304 560656462 /nfs/dbraw/zinc/65/64/62/560656462.db2.gz HOKAPTMQYCQEDI-WYMPLXKRSA-N -1 0 410.857 4.983 40 30 HJEBRM O=C([O-])c1ccc(Cl)c(/N=C/c2cc(Br)c(Br)o2)c1 ZINC000408950467 560656845 /nfs/dbraw/zinc/65/68/45/560656845.db2.gz FFZLEKUVLYTMGR-FZSIALSZSA-N -1 0 407.445 4.907 40 30 HJEBRM CCOC(=O)c1cccc(/N=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)c1 ZINC000408959611 560657575 /nfs/dbraw/zinc/65/75/75/560657575.db2.gz BXTQCJSRTZNMQH-MYYYXRDXSA-N -1 0 403.434 4.891 40 30 HJEBRM COc1cc(/C=N\c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408966841 560659311 /nfs/dbraw/zinc/65/93/11/560659311.db2.gz OLPZDMBQWSTUTF-QRVIBDJDSA-N -1 0 406.394 4.631 40 30 HJEBRM Cc1c(C(=O)[O-])cccc1-c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o1 ZINC000409033725 560668463 /nfs/dbraw/zinc/66/84/63/560668463.db2.gz PDRJBFDDWARVTB-VAPIAZESSA-N -1 0 412.261 4.667 40 30 HJEBRM Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000059302314 568705249 /nfs/dbraw/zinc/70/52/49/568705249.db2.gz IYUGQKRCOOYIQU-UHFFFAOYSA-N -1 0 405.837 4.908 40 30 HJEBRM C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\c1ccc(S(=O)(=O)[O-])cc1 ZINC000012590088 519149115 /nfs/dbraw/zinc/14/91/15/519149115.db2.gz BULWOPROMRZMFM-ZZEZOPTASA-N -1 0 406.916 4.535 40 30 HJEBRM Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc(I)cc2Cl)c1[O-] ZINC000016269547 558782953 /nfs/dbraw/zinc/78/29/53/558782953.db2.gz XEXHEDSCBCBQAD-REZTVBANSA-N -1 0 416.602 4.617 40 30 HJEBRM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(Cl)cc1 ZINC000100149781 559130759 /nfs/dbraw/zinc/13/07/59/559130759.db2.gz XHTDSPSEWVSJSX-HKOYGPOVSA-N -1 0 409.902 4.963 40 30 HJEBRM CCOc1ccc(Cl)cc1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000408793160 560641795 /nfs/dbraw/zinc/64/17/95/560641795.db2.gz NPJAJPUMXFDPBV-XAEZOWLJSA-N -1 0 416.886 4.671 40 30 HJEBRM C=CCn1c(C)c(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)NC2=O)c2ccccc21 ZINC000408818145 560644781 /nfs/dbraw/zinc/64/47/81/560644781.db2.gz YAKISQFALQCWGW-MOSHPQCFSA-N -1 0 417.490 4.726 40 30 HJEBRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=Nc4ccccc4F)NC3=O)o2)cc1 ZINC000408856841 560647432 /nfs/dbraw/zinc/64/74/32/560647432.db2.gz DXZGQMANEQYOKM-WQRHYEAKSA-N -1 0 408.410 4.676 40 30 HJEBRM COC(=O)c1ccc(C)c(/N=C/c2cc(C)n(-c3ccc(C(=O)[O-])cc3C)c2C)c1 ZINC000408914376 560653782 /nfs/dbraw/zinc/65/37/82/560653782.db2.gz PRKICIABBWYPQV-DHRITJCHSA-N -1 0 404.466 4.946 40 30 HJEBRM CC(C)COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c1 ZINC000409059308 560670871 /nfs/dbraw/zinc/67/08/71/560670871.db2.gz WGSHAYGFWDXLLM-AUEHGNIOSA-N -1 0 410.495 4.653 40 30 HJEBRM COc1cccc(/C=N\c2cccc([N+](=O)[O-])c2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409186698 560689059 /nfs/dbraw/zinc/68/90/59/560689059.db2.gz GPAFAMYEHWCFKF-QRVIBDJDSA-N -1 0 406.394 4.631 40 30 HJEBRM COc1cccc(/C=N/c2ccc(C)cc2[N+](=O)[O-])c1OCc1ccc(C(=O)[O-])cc1 ZINC000409186412 560689078 /nfs/dbraw/zinc/68/90/78/560689078.db2.gz BTUYWRBSXWWIKP-ZMOGYAJESA-N -1 0 420.421 4.940 40 30 HJEBRM CCOc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCC(=O)[O-] ZINC000409213768 560696178 /nfs/dbraw/zinc/69/61/78/560696178.db2.gz VOHNUQMXMINPFK-UFFVCSGVSA-N -1 0 406.276 4.679 40 30 HJEBRM C=CCn1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000096476769 568721603 /nfs/dbraw/zinc/72/16/03/568721603.db2.gz CNIYJALLARJXMF-WOJGMQOQSA-N -1 0 405.454 4.638 40 30 HJEBRM C=CCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc1Br ZINC000033367335 569362321 /nfs/dbraw/zinc/36/23/21/569362321.db2.gz OXXNLEPLGIKPIM-ZLAKOQMZSA-N -1 0 421.341 4.888 40 30 HJEBRM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1cccs1 ZINC000085409812 559056844 /nfs/dbraw/zinc/05/68/44/559056844.db2.gz UQEUSCMNVYDQSY-CQSZACIVSA-N -1 0 402.884 4.641 40 30 HJEBRM COC(=O)c1cccc(/N=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)c1 ZINC000408843839 560646266 /nfs/dbraw/zinc/64/62/66/560646266.db2.gz AXHZBXBNDBKLIV-QFEZKATASA-N -1 0 419.433 4.510 40 30 HJEBRM Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)[O-])cc3)C(=O)N2CC(C)C)cc1 ZINC000408915407 560654029 /nfs/dbraw/zinc/65/40/29/560654029.db2.gz YBSPLJONYOUKMA-PEOCZFDFSA-N -1 0 424.522 4.718 40 30 HJEBRM COC(=O)c1ccccc1/N=C\c1ccc(OCc2ccc(C(=O)[O-])cc2)c(OC)c1 ZINC000408966516 560658098 /nfs/dbraw/zinc/65/80/98/560658098.db2.gz MZTMSPLRQYQHLT-QFEZKATASA-N -1 0 419.433 4.510 40 30 HJEBRM Cc1ccc(C(=O)[O-])cc1N=C1S/C(=C\c2ccc(N3CCCC3)cc2)C(=O)N1C ZINC000408962530 560658555 /nfs/dbraw/zinc/65/85/55/560658555.db2.gz YYJGVXRHLZSAHQ-KHSCPFDSSA-N -1 0 421.522 4.527 40 30 HJEBRM C=CCN1C(=O)S/C(=C/c2cn(Cc3cccc(C(=O)[O-])c3)c3ccccc23)C1=O ZINC000409066348 560672395 /nfs/dbraw/zinc/67/23/95/560672395.db2.gz AFWORWZYBZLFSD-UDWIEESQSA-N -1 0 418.474 4.610 40 30 HJEBRM CCN1C(=O)/C(=C\c2cccc(OC(C)C)c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409073899 560673686 /nfs/dbraw/zinc/67/36/86/560673686.db2.gz UIVGXGKGCKSHCC-FFXWWKDOSA-N -1 0 410.495 4.796 40 30 HJEBRM CC1=NOC(=O)/C1=C\c1cc(Cl)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409088898 560675105 /nfs/dbraw/zinc/67/51/05/560675105.db2.gz LANRQGYVQFTSBP-CHHVJCJISA-N -1 0 406.221 4.587 40 30 HJEBRM Cc1ccc(/N=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])c(Br)c1 ZINC000409102289 560677354 /nfs/dbraw/zinc/67/73/54/560677354.db2.gz YODJRDHVFGFHQB-IDUWFGFVSA-N -1 0 414.053 4.884 40 30 HJEBRM CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCC(=O)[O-] ZINC000409214326 560696384 /nfs/dbraw/zinc/69/63/84/560696384.db2.gz XMCSRZXKLNQEPA-UFFVCSGVSA-N -1 0 406.276 4.679 40 30 HJEBRM COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2C)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059250089 568703475 /nfs/dbraw/zinc/70/34/75/568703475.db2.gz RWTCHRBIOCXXBI-ZMOGYAJESA-N -1 0 420.421 4.940 40 30 HJEBRM Cc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S1 ZINC000059459392 568704343 /nfs/dbraw/zinc/70/43/43/568704343.db2.gz FIUFLPOTXLLXLX-UNOMPAQXSA-N -1 0 404.447 4.845 40 30 HJEBRM CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C1=C([O-])C(O)C(=O)O1 ZINC000100047720 569010029 /nfs/dbraw/zinc/01/00/29/569010029.db2.gz NULLRXHRYOXSEW-DYESRHJHSA-N -1 0 414.539 4.625 40 30 in-vitro HJEBRM COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4ncccc4o3)c2C)c1[O-] ZINC000005394160 557650607 /nfs/dbraw/zinc/65/06/07/557650607.db2.gz ZTOMHZOZWHMEEA-FOKLQQMPSA-N -1 0 404.382 4.571 40 30 HJEBRM CCN(CC)c1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1 ZINC000035656640 557806374 /nfs/dbraw/zinc/80/63/74/557806374.db2.gz KIVWWNIICOIEQF-ZSICUCBDSA-N -1 0 423.538 4.855 40 30 HJEBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2cc(Cl)ccc2O)cc1 ZINC000104094080 559157931 /nfs/dbraw/zinc/15/79/31/559157931.db2.gz QBIJGAKQLQRDLW-LPYMAVHISA-N -1 0 400.887 4.905 40 30 HJEBRM COC(=O)c1ccccc1/N=C\c1ccc(OCc2cccc(C(=O)[O-])c2)c(OC)c1 ZINC000408848944 560646973 /nfs/dbraw/zinc/64/69/73/560646973.db2.gz XILGLEPNLMATCX-QFEZKATASA-N -1 0 419.433 4.510 40 30 HJEBRM CC[C@H](C)N1C(=O)/C(=C\c2cccc(OCC(=O)[O-])c2)S/C1=N\c1ccc(C)cc1 ZINC000408911018 560653243 /nfs/dbraw/zinc/65/32/43/560653243.db2.gz IONNJFZGWPGJSP-ADEAAYACSA-N -1 0 424.522 4.861 40 30 HJEBRM O=C([O-])c1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1 ZINC000408918554 560654579 /nfs/dbraw/zinc/65/45/79/560654579.db2.gz LVZRLCOUUZOTHU-CUNLUVCHSA-N -1 0 404.447 4.782 40 30 HJEBRM O=C([O-])c1ccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2)cc1 ZINC000408931784 560654978 /nfs/dbraw/zinc/65/49/78/560654978.db2.gz QGPIRRWOQLHRJV-YZSQISJMSA-N -1 0 416.477 4.551 40 30 HJEBRM Cc1cc(C(=O)[O-])ccc1N=C1S/C(=C\c2ccc(N3CCCC3)cc2)C(=O)N1C ZINC000408960048 560657645 /nfs/dbraw/zinc/65/76/45/560657645.db2.gz IMWIIAICFFUJLC-KWKLDLJFSA-N -1 0 421.522 4.527 40 30 HJEBRM COc1cc(/C=N\c2ccc(C)c([N+](=O)[O-])c2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408965088 560658986 /nfs/dbraw/zinc/65/89/86/560658986.db2.gz GISKUFHBBVKVRS-CFRMEGHHSA-N -1 0 420.421 4.940 40 30 HJEBRM CCCOc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)NC2=O)cc1 ZINC000408990843 560662134 /nfs/dbraw/zinc/66/21/34/560662134.db2.gz OKMDVRKYRXEWAF-YVLHZVERSA-N -1 0 416.886 4.719 40 30 HJEBRM O=S([O-])(NCc1ccccc1)=C1C=CC(=Nc2ccc(-c3ccccc3)nn2)C=C1 ZINC000409416012 560723572 /nfs/dbraw/zinc/72/35/72/560723572.db2.gz CMGXCWXFJJMJSP-UHFFFAOYSA-N -1 0 416.506 4.998 40 30 HJEBRM CCc1n[n-]c(=S)n1N=Cc1ccc(OCc2ccc(Br)cc2)cc1 ZINC000008766355 560756137 /nfs/dbraw/zinc/75/61/37/560756137.db2.gz ZRNBTPVBJZFFLG-RGVLZGJSSA-N -1 0 417.332 4.727 40 30 HJEBRM COc1cc(/C=N\c2cccc([N+](=O)[O-])c2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059248103 568703155 /nfs/dbraw/zinc/70/31/55/568703155.db2.gz IHHVDEPKXLSLTI-QRVIBDJDSA-N -1 0 406.394 4.631 40 30 HJEBRM N#CCCn1cc([C@@H](CC(=O)c2ccc3c(c2)CCCC3)C(=O)[O-])c2ccccc21 ZINC000004934553 569051823 /nfs/dbraw/zinc/05/18/23/569051823.db2.gz MNQWWRKABZPQIU-OAQYLSRUSA-N -1 0 400.478 4.875 40 30 HJEBRM N#Cc1cccc([C@@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)c1 ZINC000002392125 569393993 /nfs/dbraw/zinc/39/39/93/569393993.db2.gz VTDRHDRSYRSZJX-HSZRJFAPSA-N -1 0 412.445 4.613 40 30 HJEBRM CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3[O-])S2)cc1 ZINC000408742951 557809072 /nfs/dbraw/zinc/80/90/72/557809072.db2.gz UIHKLDIYAIQBIF-NVNXTCNLSA-N -1 0 409.294 4.989 40 30 HJEBRM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1cccs1 ZINC000085409816 559056850 /nfs/dbraw/zinc/05/68/50/559056850.db2.gz UQEUSCMNVYDQSY-AWEZNQCLSA-N -1 0 402.884 4.641 40 30 HJEBRM O=C(/C=C/c1ccccc1)CC(=O)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000103565479 559156370 /nfs/dbraw/zinc/15/63/70/559156370.db2.gz AIPIGXGZRHCDOY-FOCLMDBBSA-N -1 0 409.441 4.552 40 30 HJEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(OCC(C)C)c(OC)c3)SC2=N)s1 ZINC000136742114 559290438 /nfs/dbraw/zinc/29/04/38/559290438.db2.gz KRCLJALYMVJTRJ-HNNQCDMISA-N -1 0 417.556 4.562 40 30 HJEBRM Cc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408911402 560653226 /nfs/dbraw/zinc/65/32/26/560653226.db2.gz NEUTZBIVVPUVAI-JJFYIABZSA-N -1 0 412.833 4.800 40 30 HJEBRM O=C([O-])c1ccc(-n2cccc2/C=N\c2ccc(I)cc2)cc1 ZINC000408931271 560655730 /nfs/dbraw/zinc/65/57/30/560655730.db2.gz JIMCSJUBYWEFRM-NDENLUEZSA-N -1 0 416.218 4.531 40 30 HJEBRM COc1cccc(C=Nc2cccc(C(C)=O)c2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409186878 560687967 /nfs/dbraw/zinc/68/79/67/560687967.db2.gz IZZYLILIKHNTQD-AFUMVMLFSA-N -1 0 403.434 4.926 40 30 HJEBRM N#Cc1ccc([C@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 ZINC000002585895 568784858 /nfs/dbraw/zinc/78/48/58/568784858.db2.gz NLRURLSPIILXNE-QHCPKHFHSA-N -1 0 412.445 4.613 40 30 HJEBRM CN(C)c1ccc(-c2nc3cc(/N=C/c4cccc([N+](=O)[O-])c4[O-])ccc3o2)cc1 ZINC000005328746 557645089 /nfs/dbraw/zinc/64/50/89/557645089.db2.gz ASKBCFFSTUSEKH-YDZHTSKRSA-N -1 0 402.410 4.925 40 30 HJEBRM COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)S1 ZINC000408721144 557768960 /nfs/dbraw/zinc/76/89/60/557768960.db2.gz LEAOYSWRLYZXMY-UNOMPAQXSA-N -1 0 420.446 4.545 40 30 HJEBRM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccccc2N2CCCCC2)c1[O-] ZINC000066339446 558983596 /nfs/dbraw/zinc/98/35/96/558983596.db2.gz NCAOSONVRBWTLJ-UDWIEESQSA-N -1 0 404.264 4.804 40 30 HJEBRM COc1cc(/C=N/c2ccc(C)cc2[N+](=O)[O-])ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408846938 560646681 /nfs/dbraw/zinc/64/66/81/560646681.db2.gz KRSVAVLHKZESIA-ZMOGYAJESA-N -1 0 420.421 4.940 40 30 HJEBRM O=C([O-])c1cccc(Cn2cc(C=NNc3ccc([N+](=O)[O-])cc3)c3ccccc32)c1 ZINC000408907972 560652618 /nfs/dbraw/zinc/65/26/18/560652618.db2.gz AAGSVVAOYYGXQZ-CFRMEGHHSA-N -1 0 414.421 4.742 40 30 HJEBRM CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OCC(=O)[O-])cc2)S/C1=N\c1ccc(C)cc1 ZINC000408908673 560652802 /nfs/dbraw/zinc/65/28/02/560652802.db2.gz AWWJAPVYNRXFFF-NKFDIFHQSA-N -1 0 424.522 4.861 40 30 HJEBRM O=C([O-])c1ccc(-n2cccc2/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)cc1 ZINC000408933173 560655855 /nfs/dbraw/zinc/65/58/55/560655855.db2.gz ICTKCEOLKTYOPR-PDGQHHTCSA-N -1 0 423.881 4.721 40 30 HJEBRM COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2C)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408967914 560659429 /nfs/dbraw/zinc/65/94/29/560659429.db2.gz VRORPOBKSIRCHZ-ZMOGYAJESA-N -1 0 420.421 4.940 40 30 HJEBRM O=C([O-])c1cccc(-n2cccc2/C=N\c2cccc(I)c2)c1 ZINC000409101360 560677180 /nfs/dbraw/zinc/67/71/80/560677180.db2.gz XXGOGMMPENYNDN-NDENLUEZSA-N -1 0 416.218 4.531 40 30 HJEBRM COc1cccc(/C=N/c2ccc(Br)c(Cl)c2)c1O[C@@H](C)C(=O)[O-] ZINC000409239850 560699780 /nfs/dbraw/zinc/69/97/80/560699780.db2.gz QXPZVQHQGXVGKZ-YPZZKDGISA-N -1 0 412.667 4.714 40 30 HJEBRM O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000409402688 560721033 /nfs/dbraw/zinc/72/10/33/560721033.db2.gz IVLBIJWZSJKAAE-UHFFFAOYSA-N -1 0 410.260 4.958 40 30 HJEBRM CCc1n[n-]c(=S)n1N=Cc1ccc(OCc2ccccc2)c(Br)c1 ZINC000045925819 560861555 /nfs/dbraw/zinc/86/15/55/560861555.db2.gz WEVZKHGIRQYLHW-RGVLZGJSSA-N -1 0 417.332 4.727 40 30 HJEBRM C=CCOc1ccc(/C=C2\SC(=S)N(c3cc(C(=O)[O-])ccc3C)C2=O)cc1 ZINC000005372138 568965145 /nfs/dbraw/zinc/96/51/45/568965145.db2.gz WBIMQHQQKNKJJD-WQRHYEAKSA-N -1 0 411.504 4.664 40 30 HJEBRM CCCCC(=O)Nc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1OC ZINC000032115199 519914326 /nfs/dbraw/zinc/91/43/26/519914326.db2.gz PJASZZTYOHBYAA-SRZZPIQSSA-N -1 0 405.838 4.842 40 30 HJEBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2cc(Cl)ccc2O)cc1 ZINC000017429163 558827439 /nfs/dbraw/zinc/82/74/39/558827439.db2.gz QBIJGAKQLQRDLW-XKZIYDEJSA-N -1 0 400.887 4.905 40 30 HJEBRM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2Cl)C1=C([O-])c1cccs1 ZINC000085409722 559056866 /nfs/dbraw/zinc/05/68/66/559056866.db2.gz SCVSJJBDCPZLPU-AWEZNQCLSA-N -1 0 402.884 4.641 40 30 HJEBRM N#Cc1c(SCC(=O)c2ccc(-c3ccccc3)cc2)sc2c1[nH]c(=O)cc2[O-] ZINC000013990406 559130178 /nfs/dbraw/zinc/13/01/78/559130178.db2.gz BBTMGCGSGZMERX-UHFFFAOYSA-N -1 0 418.499 4.809 40 30 HJEBRM CCn1c(=O)c(/C=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)c([O-])c2ccccc21 ZINC000103506707 559156041 /nfs/dbraw/zinc/15/60/41/559156041.db2.gz JPKSTYUOYIZRFM-ZVBGSRNCSA-N -1 0 406.225 4.693 40 30 HJEBRM C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H](C)CCOC(=O)CCC(=O)[O-] ZINC000247932990 560036589 /nfs/dbraw/zinc/03/65/89/560036589.db2.gz RJFVWGBZBUWHAM-WPCBAXQWSA-N -1 0 408.579 4.970 40 30 biogenic,in-vitro HJEBRM C=CCn1c(C)c(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)NC2=O)c2ccccc21 ZINC000408814041 560645073 /nfs/dbraw/zinc/64/50/73/560645073.db2.gz PRHSUDUVMQULKM-MOSHPQCFSA-N -1 0 417.490 4.726 40 30 HJEBRM Cc1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(F)cc4)NC3=O)o2)cc1C(=O)[O-] ZINC000408852258 560646879 /nfs/dbraw/zinc/64/68/79/560646879.db2.gz QZLPMVSHBLPSKB-ODLFYWEKSA-N -1 0 422.437 4.984 40 30 HJEBRM Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)o1 ZINC000408960963 560658091 /nfs/dbraw/zinc/65/80/91/560658091.db2.gz KJNZGOALWIZEER-YBFXNURJSA-N -1 0 422.437 4.984 40 30 HJEBRM C=C[C@H](C)N1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C1=O ZINC000408962186 560658405 /nfs/dbraw/zinc/65/84/05/560658405.db2.gz WZTDKQYTUBDAJC-YQNUULROSA-N -1 0 409.463 4.575 40 30 HJEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)o1 ZINC000408961983 560658464 /nfs/dbraw/zinc/65/84/64/560658464.db2.gz WNMFCWZTIGUHRM-UNOMPAQXSA-N -1 0 404.447 4.845 40 30 HJEBRM CCOC(=O)c1cccc(-n2c(C)cc(/C=N/Cc3ccc(C(=O)[O-])cc3)c2C)c1 ZINC000408967872 560659422 /nfs/dbraw/zinc/65/94/22/560659422.db2.gz VMLKHGJQEQNSLS-MFKUBSTISA-N -1 0 404.466 4.588 40 30 HJEBRM CCCOc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)c1 ZINC000409061176 560672786 /nfs/dbraw/zinc/67/27/86/560672786.db2.gz XSGVCYXQUKLQTO-XGHAMVSDSA-N -1 0 410.495 4.798 40 30 HJEBRM CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCC(=O)[O-] ZINC000409211613 560695397 /nfs/dbraw/zinc/69/53/97/560695397.db2.gz NEUIWALIRWKSCL-UFFVCSGVSA-N -1 0 406.276 4.679 40 30 HJEBRM CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])ccc1OCC(C)C ZINC000033385886 568696956 /nfs/dbraw/zinc/69/69/56/568696956.db2.gz DLCDMGDIYVRBPG-MQHZDOENSA-N -1 0 402.541 4.994 40 30 HJEBRM C=CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1CC=C ZINC000059136361 568701340 /nfs/dbraw/zinc/70/13/40/568701340.db2.gz MUBYPMRXOWBFFZ-SAPNQHFASA-N -1 0 422.481 4.791 40 30 HJEBRM COc1cc(C=Nc2ccc(C(C)=O)cc2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059247916 568703210 /nfs/dbraw/zinc/70/32/10/568703210.db2.gz JAQQORCWZLNIHA-AFUMVMLFSA-N -1 0 403.434 4.926 40 30 HJEBRM Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/N=C/c1cc(Br)ccc1O ZINC000001093685 569361724 /nfs/dbraw/zinc/36/17/24/569361724.db2.gz ZFMNYBQZTKHJIM-KEBDBYFISA-N -1 0 415.247 4.616 40 30 HJEBRM N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)cc(Cl)c2[O-])C1=O ZINC000409173215 569386676 /nfs/dbraw/zinc/38/66/76/569386676.db2.gz NPSFBPUBYGVGOM-GIDUJCDVSA-N -1 0 405.262 4.807 40 30 HJEBRM COC(=O)c1cccc(/N=C\c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)c1 ZINC000408540773 557369324 /nfs/dbraw/zinc/36/93/24/557369324.db2.gz BORWQQYLPBIVAS-MSXFZWOLSA-N -1 0 402.406 4.518 40 30 HJEBRM COc1ccc(F)cc1S(=O)(=O)[N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000020030071 558323881 /nfs/dbraw/zinc/32/38/81/558323881.db2.gz DFEBRKGLXJYDJE-UHFFFAOYSA-N -1 0 417.302 4.673 40 30 HJEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4ccccc4[nH]3)c2)c1[O-] ZINC000005285462 560625729 /nfs/dbraw/zinc/62/57/29/560625729.db2.gz NQAGZGRDYIYIOT-YDZHTSKRSA-N -1 0 402.410 4.993 40 30 HJEBRM COC(=O)c1ccccc1/N=C\c1cc(C)n(-c2ccc(C(=O)[O-])c(Cl)c2)c1C ZINC000408842639 560646143 /nfs/dbraw/zinc/64/61/43/560646143.db2.gz BIZNMVFJLGJCQW-MSXFZWOLSA-N -1 0 410.857 4.983 40 30 HJEBRM COc1cc(/C=N\c2ccc(C)c([N+](=O)[O-])c2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408850924 560647300 /nfs/dbraw/zinc/64/73/00/560647300.db2.gz GJRNKZGXGNTFTC-CFRMEGHHSA-N -1 0 420.421 4.940 40 30 HJEBRM CCN(CC)c1ccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc1 ZINC000408933114 560655849 /nfs/dbraw/zinc/65/58/49/560655849.db2.gz HPRQYLDJBPKRBB-YKQZMZHDSA-N -1 0 423.538 4.773 40 30 HJEBRM COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)S2)cc1 ZINC000408967253 560659323 /nfs/dbraw/zinc/65/93/23/560659323.db2.gz UCIXOXJYEFWURI-UNOMPAQXSA-N -1 0 420.446 4.545 40 30 HJEBRM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc([O-])c(Cl)c2)C1=O ZINC000408995279 560662607 /nfs/dbraw/zinc/66/26/07/560662607.db2.gz BHULGGNDKYDQMG-WJDWOHSUSA-N -1 0 401.871 4.589 40 30 HJEBRM CN1C(=O)/C(=C\c2cccc(Cl)c2Cl)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409051162 560670009 /nfs/dbraw/zinc/67/00/09/560670009.db2.gz BAOIATADGHILFL-VMRLKROVSA-N -1 0 407.278 4.925 40 30 HJEBRM CCOc1cccc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1O ZINC000038182144 568486591 /nfs/dbraw/zinc/48/65/91/568486591.db2.gz FQRANKSTIGBLSU-QGMBQPNBSA-N -1 0 415.081 4.772 40 30 HJEBRM COC(=O)c1cccc(/N=C\c2cc(C)n(-c3ccc(C(=O)[O-])c(Cl)c3)c2C)c1 ZINC000059249755 568703489 /nfs/dbraw/zinc/70/34/89/568703489.db2.gz WIKSJKHUNLUNHQ-MSXFZWOLSA-N -1 0 410.857 4.983 40 30 HJEBRM 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 ZINC000118918514 521232531 /nfs/dbraw/zinc/23/25/31/521232531.db2.gz ZXQPFGVRKHFTFV-IJSBWVMMSA-N -1 0 417.546 4.728 40 30 HJEBRM FC(F)(F)c1n[n-]c(=S)n1N=Cc1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000027525830 527691106 /nfs/dbraw/zinc/69/11/06/527691106.db2.gz AEZSKKIDYKLIOL-LSFURLLWSA-N -1 0 412.824 4.700 40 30 HJEBRM COC(=O)c1ccc(/N=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)c(C)c1 ZINC000408540949 557369320 /nfs/dbraw/zinc/36/93/20/557369320.db2.gz DDBVVABZGCQALL-BRJLIKDPSA-N -1 0 416.433 4.826 40 30 HJEBRM N#CCOc1ccccc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)[O-] ZINC000408633901 557592640 /nfs/dbraw/zinc/59/26/40/557592640.db2.gz NBEGNFGVOSAWGC-WJDWOHSUSA-N -1 0 413.842 4.510 40 30 HJEBRM CCOC(=O)c1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])cc1 ZINC000005980036 557683404 /nfs/dbraw/zinc/68/34/04/557683404.db2.gz IHVXPXXJSYWIHA-BUVRLJJBSA-N -1 0 404.422 4.819 40 30 HJEBRM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc2nccnc2c1 ZINC000006335111 557699540 /nfs/dbraw/zinc/69/95/40/557699540.db2.gz FGVSUELWQVFOEQ-DNTJNYDQSA-N -1 0 407.065 4.611 40 30 HJEBRM COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S1 ZINC000408720872 557768669 /nfs/dbraw/zinc/76/86/69/557768669.db2.gz GQCAMDJWJVOION-UNOMPAQXSA-N -1 0 420.446 4.545 40 30 HJEBRM Cc1ccc(/N=C2/NC(=O)/C(=C\c3cccn3-c3ccc(C(=O)[O-])cc3)S2)cc1C ZINC000009265529 557834095 /nfs/dbraw/zinc/83/40/95/557834095.db2.gz YFJHCQUJOBLQJL-DEDYPNTBSA-N -1 0 417.490 4.684 40 30 HJEBRM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2Cl)C1=C([O-])c1cccs1 ZINC000085409719 559056897 /nfs/dbraw/zinc/05/68/97/559056897.db2.gz SCVSJJBDCPZLPU-CQSZACIVSA-N -1 0 402.884 4.641 40 30 HJEBRM C/C(=N\c1c(Cl)cc([N+](=O)[O-])cc1Cl)c1c([O-])c2ccccc2n(C)c1=O ZINC000100362668 559134412 /nfs/dbraw/zinc/13/44/12/559134412.db2.gz NYRMVYTXSSYVFO-ZVBGSRNCSA-N -1 0 406.225 4.600 40 30 HJEBRM CSc1nnc(-c2ccccc2N=C(C(C)=O)c2c(C)cc(C)cc2C)c(=O)[n-]1 ZINC000101008315 559142688 /nfs/dbraw/zinc/14/26/88/559142688.db2.gz OWUWFTDIGUIIKY-FCDQGJHFSA-N -1 0 406.511 4.601 40 30 HJEBRM CC(C)(C)c1csc(-n2[n-]c(-c3ccccc3)c(N=Nc3ccccc3)c2=O)n1 ZINC000004833205 560609207 /nfs/dbraw/zinc/60/92/07/560609207.db2.gz AIRVIGYQIWQANL-NCELDCMTSA-N -1 0 403.511 4.660 40 30 HJEBRM COC(=O)c1cccc(/N=C\c2cc(C)n(-c3ccc(Cl)c(C(=O)[O-])c3)c2C)c1 ZINC000408949944 560656758 /nfs/dbraw/zinc/65/67/58/560656758.db2.gz TVGBPIAOZORUAE-MSXFZWOLSA-N -1 0 410.857 4.983 40 30 HJEBRM COC(=O)c1ccc(/N=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)cc1 ZINC000408967508 560659439 /nfs/dbraw/zinc/65/94/39/560659439.db2.gz SWZIWRUSIVLTCQ-AFUMVMLFSA-N -1 0 419.433 4.510 40 30 HJEBRM CC(C)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000409060836 560670878 /nfs/dbraw/zinc/67/08/78/560670878.db2.gz WJZKPUDLKVPPJE-AUEHGNIOSA-N -1 0 410.495 4.653 40 30 HJEBRM COc1cccc(/C=N\c2ccc([N+](=O)[O-])cc2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409186857 560689057 /nfs/dbraw/zinc/68/90/57/560689057.db2.gz ISJOLKXKRFIXRK-QRVIBDJDSA-N -1 0 406.394 4.631 40 30 HJEBRM COc1cccc(C=Nc2ccc(C(C)=O)cc2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409186585 560689086 /nfs/dbraw/zinc/68/90/86/560689086.db2.gz FCJVIVZVIAJKTE-AFUMVMLFSA-N -1 0 403.434 4.926 40 30 HJEBRM CCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)[O-])cc2)SC1=Nc1ccccc1 ZINC000409246449 560701506 /nfs/dbraw/zinc/70/15/06/560701506.db2.gz IMVYOXWIJFOLOQ-UBWZAKNHSA-N -1 0 417.490 4.799 40 30 HJEBRM CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3cc([N+](=O)[O-])ccc3[O-])c2C)cc1 ZINC000100212022 560723958 /nfs/dbraw/zinc/72/39/58/560723958.db2.gz QTYURDOIRSJJFW-YDZHTSKRSA-N -1 0 407.426 4.635 40 30 HJEBRM Cc1[n-]n(-c2nc(C(C)(C)C)cs2)c(=O)c1N=Nc1ccc(Cl)c(Cl)c1 ZINC000100550748 560725267 /nfs/dbraw/zinc/72/52/67/560725267.db2.gz ZPFMDVWZAYSFMJ-HYARGMPZSA-N -1 0 410.330 4.938 40 30 HJEBRM COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3cc4ccccc4oc3=O)c2)c1[O-] ZINC000013550390 560815696 /nfs/dbraw/zinc/81/56/96/560815696.db2.gz JJRJBIYPUBQCGV-ZMOGYAJESA-N -1 0 416.389 4.833 40 30 HJEBRM Cc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)S1 ZINC000059459391 568704326 /nfs/dbraw/zinc/70/43/26/568704326.db2.gz SCNDXUTUUVWODY-UNOMPAQXSA-N -1 0 404.447 4.845 40 30 HJEBRM C=CCOc1ccccc1/C=C1\SC(=S)N(c2cc(C(=O)[O-])ccc2C)C1=O ZINC000005371423 568965137 /nfs/dbraw/zinc/96/51/37/568965137.db2.gz CKTHXLHXRZUVQO-PDGQHHTCSA-N -1 0 411.504 4.664 40 30 HJEBRM CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C1=C([O-])C(O)C(=O)O1 ZINC000100047724 569009992 /nfs/dbraw/zinc/00/99/92/569009992.db2.gz NULLRXHRYOXSEW-UTKZUKDTSA-N -1 0 414.539 4.625 40 30 in-vitro HJEBRM COC(=O)c1ccc(/N=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)cc1 ZINC000408542757 557360029 /nfs/dbraw/zinc/36/00/29/557360029.db2.gz NSZHGTQINMIVFE-WYMPLXKRSA-N -1 0 402.406 4.518 40 30 HJEBRM CC(=O)Nc1ccc(/N=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)cc1 ZINC000408540652 557369003 /nfs/dbraw/zinc/36/90/03/557369003.db2.gz ASYZOCWHRFXRHP-WYMPLXKRSA-N -1 0 401.422 4.690 40 30 HJEBRM C=CCOc1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000408629634 557572205 /nfs/dbraw/zinc/57/22/05/557572205.db2.gz FLLLMGRRVQOEBL-UHFFFAOYSA-N -1 0 422.506 4.613 40 30 HJEBRM Cc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(C)n1-c1sc(C)c(C)c1C(=O)[O-] ZINC000009259704 557832946 /nfs/dbraw/zinc/83/29/46/557832946.db2.gz VFOOOBMUFVOXDO-UFFVCSGVSA-N -1 0 412.471 4.825 40 30 HJEBRM O=[N+]([O-])c1cc2oc3c(c2c(/C=N/c2ccc(Br)cn2)c1[O-])CCCC3 ZINC000016430013 558791188 /nfs/dbraw/zinc/79/11/88/558791188.db2.gz KTFHIULDLMXNMG-ZVBGSRNCSA-N -1 0 416.231 4.834 40 30 HJEBRM C=CCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc1Br ZINC000137155703 559290992 /nfs/dbraw/zinc/29/09/92/559290992.db2.gz OXXNLEPLGIKPIM-JMSNFKITSA-N -1 0 421.341 4.888 40 30 HJEBRM CCCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)c1 ZINC000409057781 560670593 /nfs/dbraw/zinc/67/05/93/560670593.db2.gz WJWZIPIVFSNQRM-NMSSZPRHSA-N -1 0 410.495 4.798 40 30 HJEBRM CCCCOc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1 ZINC000409055805 560671597 /nfs/dbraw/zinc/67/15/97/560671597.db2.gz FBJQVUIUUAHMFU-XGHAMVSDSA-N -1 0 410.495 4.798 40 30 HJEBRM CCN1C(=O)/C(=C\c2ccccc2OC(C)C)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409067012 560672424 /nfs/dbraw/zinc/67/24/24/560672424.db2.gz ISAWFTZAQXRUHD-NMSSZPRHSA-N -1 0 410.495 4.796 40 30 HJEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2cccc(Br)c2)c1 ZINC000409074352 560673816 /nfs/dbraw/zinc/67/38/16/560673816.db2.gz PYBIEPQWCUPEIY-FRKPEAEDSA-N -1 0 400.026 4.576 40 30 HJEBRM COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCC(=O)[O-] ZINC000409210688 560694872 /nfs/dbraw/zinc/69/48/72/560694872.db2.gz KPTRIMCZJDQHEK-DNTJNYDQSA-N -1 0 412.667 4.634 40 30 HJEBRM COc1ccc2ccccc2c1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000100936738 560727083 /nfs/dbraw/zinc/72/70/83/560727083.db2.gz RTTYACJLNVJJOI-RLYGRLLTSA-N -1 0 418.474 4.780 40 30 HJEBRM CCCCOc1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000004980171 560736717 /nfs/dbraw/zinc/73/67/17/560736717.db2.gz PTFQOKDSXBJIRI-JJIBRWJFSA-N -1 0 409.511 4.812 40 30 HJEBRM C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2c1cc(C#N)c(C#N)c(=O)[n-]1 ZINC000253531215 568754237 /nfs/dbraw/zinc/75/42/37/568754237.db2.gz DJFWMEYJFDXCMF-CFCJKBCVSA-N -1 0 417.553 4.938 40 30 HJEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(OCC(C)C)c(OC)c3)SC2=N)s1 ZINC000033702451 569362456 /nfs/dbraw/zinc/36/24/56/569362456.db2.gz KRCLJALYMVJTRJ-TXCNGVLFSA-N -1 0 417.556 4.562 40 30 HJEBRM