smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C=Cc1ccc(N2CCCC2=O)cc1)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000097127664 969093521 /nfs/dbraw/zinc/09/35/21/969093521.db2.gz WMJABWPWHPGESJ-XGICHPGQSA-N -1 0 404.875 3.825 50 30 HHEARM COc1ccc(CN(C(=O)CON=Cc2ccccc2)c2ccccc2C(=O)[O-])cc1 ZINC000254742772 970578330 /nfs/dbraw/zinc/57/83/30/970578330.db2.gz SUNXEBKXEOTJQU-UHFFFAOYSA-N -1 0 418.449 3.977 50 30 HHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nn1c(C)nc2sc3c(c2c1=O)CCCC3 ZINC000254834890 970580164 /nfs/dbraw/zinc/58/01/64/970580164.db2.gz LWJYKHQEFQBHHU-UHFFFAOYSA-N -1 0 419.510 3.727 50 30 HHEARM C=CCN1C(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)NC1=S ZINC000033337566 518831744 /nfs/dbraw/zinc/83/17/44/518831744.db2.gz OTUIDYRFQNZEGZ-LCYFTJDESA-N -1 0 416.842 3.951 50 30 HHEARM O=C([O-])CCc1ccc(S(=O)(=O)Nc2cccc(C#Cc3ccccc3)c2)cc1 ZINC000012560700 527601853 /nfs/dbraw/zinc/60/18/53/527601853.db2.gz ULUFAZPZYRXTHZ-UHFFFAOYSA-N -1 0 405.475 3.904 50 30 HHEARM O=[N+]([O-])c1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1[O-] ZINC000003889568 557502831 /nfs/dbraw/zinc/50/28/31/557502831.db2.gz NDZVNWUWVRFSNP-YBFXNURJSA-N -1 0 406.236 3.650 50 30 HHEARM CCc1ccc([C@H]2c3c(=O)nc4[n-]c(C)nn4c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004386165 557549999 /nfs/dbraw/zinc/54/99/99/557549999.db2.gz HZHKNLOXOFJJEO-QGZVFWFLSA-N -1 0 403.486 3.901 50 30 HHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccnc2)s1 ZINC000004951892 557616598 /nfs/dbraw/zinc/61/65/98/557616598.db2.gz LZJUAWCMEZMDHC-CQSZACIVSA-N -1 0 412.496 3.901 50 30 HHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccnc2)s1 ZINC000004951899 557616603 /nfs/dbraw/zinc/61/66/03/557616603.db2.gz LZJUAWCMEZMDHC-AWEZNQCLSA-N -1 0 412.496 3.901 50 30 HHEARM COc1ccc(C=Nn2c(C(F)F)n[n-]c2=S)cc1COc1ccc(C#N)cc1 ZINC000002790373 557759982 /nfs/dbraw/zinc/75/99/82/557759982.db2.gz CRAJLKBREADAAO-AUEPDCJTSA-N -1 0 415.425 3.846 50 30 HHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000019925529 558307887 /nfs/dbraw/zinc/30/78/87/558307887.db2.gz YSEMOJSYBWGWJD-SFHVURJKSA-N -1 0 417.820 3.922 50 30 HHEARM CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O[C@H](C)C(=O)[O-])cc3)S2)cc1 ZINC000012411696 558401009 /nfs/dbraw/zinc/40/10/09/558401009.db2.gz SCRGUMVRAYZVFB-FDIDITGRSA-N -1 0 412.467 3.829 50 30 HHEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(Br)cc1 ZINC000013574737 558543216 /nfs/dbraw/zinc/54/32/16/558543216.db2.gz SDLWPGDPNBMNPM-XDJHFCHBSA-N -1 0 402.208 3.548 50 30 HHEARM O=c1c(N=Nc2ccccc2O)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000004672250 558886249 /nfs/dbraw/zinc/88/62/49/558886249.db2.gz HNKZDRFDJUBUQR-BSYVCWPDSA-N -1 0 401.382 3.519 50 30 HHEARM C/N=C1/S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C(=O)N1C ZINC000004694932 558905630 /nfs/dbraw/zinc/90/56/30/558905630.db2.gz DLUJJCMQZMHANL-CXSMVCKMSA-N -1 0 412.467 3.504 50 30 HHEARM CCOc1c(Cl)cc(C(=O)[N-]S(=O)(=O)c2ccc(F)cc2F)cc1OC ZINC000058407384 558924784 /nfs/dbraw/zinc/92/47/84/558924784.db2.gz CHPIOFYXEVCOLH-UHFFFAOYSA-N -1 0 405.806 3.719 50 30 HHEARM CCCc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])c2ccccc2c1[O-] ZINC000004844479 559179150 /nfs/dbraw/zinc/17/91/50/559179150.db2.gz ZFTFWEFFUAKHLN-YDZHTSKRSA-N -1 0 402.410 3.998 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000005052351 559237131 /nfs/dbraw/zinc/23/71/31/559237131.db2.gz RVOXZZNFFSKDNA-INIZCTEOSA-N -1 0 411.395 3.736 50 30 HHEARM C=CCc1ccc(OCC(=O)N[C@@H](CC(=O)[O-])c2ccc(Cl)cc2)c(OC)c1 ZINC000003407967 560594223 /nfs/dbraw/zinc/59/42/23/560594223.db2.gz BMGAVDIACUBBIR-KRWDZBQOSA-N -1 0 403.862 3.788 50 30 HHEARM CCc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000018090710 560774982 /nfs/dbraw/zinc/77/49/82/560774982.db2.gz MTTWXBNKOZKVOX-HXUWFJFHSA-N -1 0 411.429 3.831 50 30 HHEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccccc2)s1 ZINC000102599937 560817661 /nfs/dbraw/zinc/81/76/61/560817661.db2.gz HVLUCBLCYOFOIX-MRPLLJTBSA-N -1 0 413.480 3.788 50 30 HHEARM O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000102927154 560834414 /nfs/dbraw/zinc/83/44/14/560834414.db2.gz SOZWOHFEKZTYPY-NHFXJNLRSA-N -1 0 406.388 3.982 50 30 HHEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCCO2)[C@H]1CCCC[C@@H]1C(F)(F)F ZINC000048536334 568443169 /nfs/dbraw/zinc/44/31/69/568443169.db2.gz XQNYJPFOBKZIFG-STQMWFEESA-N -1 0 407.410 3.862 50 30 HHEARM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000002960104 568830183 /nfs/dbraw/zinc/83/01/83/568830183.db2.gz NADKKRSHIFTVJA-LICLKQGHSA-N -1 0 412.873 3.992 50 30 HHEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000015012446 569004128 /nfs/dbraw/zinc/00/41/28/569004128.db2.gz DEIFEVBHWAIESX-AQTBWJFISA-N -1 0 406.438 3.625 50 30 HHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OC ZINC000001214344 569006501 /nfs/dbraw/zinc/00/65/01/569006501.db2.gz FKZZGBGYEWSZDY-XDHOZWIPSA-N -1 0 420.465 3.716 50 30 HHEARM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC2CCCC2)c([N+](=O)[O-])c1 ZINC000006234981 569034255 /nfs/dbraw/zinc/03/42/55/569034255.db2.gz ZWHCKJMHUPVOJU-UHFFFAOYSA-N -1 0 404.448 3.746 50 30 aggregator HHEARM CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000006784119 569121439 /nfs/dbraw/zinc/12/14/39/569121439.db2.gz OUOZYJGBFBWCGQ-JBCNATCCSA-N -1 0 423.465 3.680 50 30 HHEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000006786730 569121783 /nfs/dbraw/zinc/12/17/83/569121783.db2.gz YKWOBVOHVBSNBI-JBCNATCCSA-N -1 0 423.465 3.762 50 30 HHEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000006786745 569121866 /nfs/dbraw/zinc/12/18/66/569121866.db2.gz YKWOBVOHVBSNBI-MRJHHRETSA-N -1 0 423.465 3.762 50 30 HHEARM COc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000006924650 569182817 /nfs/dbraw/zinc/18/28/17/569182817.db2.gz CFMHHMOMTDFSBN-DARPEHSRSA-N -1 0 415.409 3.822 50 30 HHEARM CCOc1cc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)ccc1OCC(C)C ZINC000007779317 569309258 /nfs/dbraw/zinc/30/92/58/569309258.db2.gz TZIGJXCNRLPBSE-INIZCTEOSA-N -1 0 416.499 3.918 50 30 HHEARM COc1ccc(C=NNc2ccccc2C(=O)[O-])cc1Cn1nnc2ccccc21 ZINC000252679510 569319807 /nfs/dbraw/zinc/31/98/07/569319807.db2.gz NMDGOHQJDPSSEX-UHFFFAOYSA-N -1 0 401.426 3.632 50 30 HHEARM COc1cc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000008770922 571117308 /nfs/dbraw/zinc/11/73/08/571117308.db2.gz VGAMCHNVYWYRIP-QGZVFWFLSA-N -1 0 412.423 3.542 50 30 HHEARM O=c1[nH]c2ccc(/N=C/c3cc(Br)c([O-])c(Br)c3)cc2[nH]1 ZINC000008860769 571128288 /nfs/dbraw/zinc/12/82/88/571128288.db2.gz FLCTWARKSZBLJH-UBKPWBPPSA-N -1 0 411.053 3.837 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000008926638 571160265 /nfs/dbraw/zinc/16/02/65/571160265.db2.gz BMXHOSWSWRLACE-MRXNPFEDSA-N -1 0 422.422 3.538 50 30 HHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)c1 ZINC000009244353 571241212 /nfs/dbraw/zinc/24/12/12/571241212.db2.gz FFVBPPUUOSHBAC-LJQANCHMSA-N -1 0 408.385 3.914 50 30 HHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)c1 ZINC000009244354 571241262 /nfs/dbraw/zinc/24/12/62/571241262.db2.gz FFVBPPUUOSHBAC-IBGZPJMESA-N -1 0 408.385 3.914 50 30 HHEARM Cc1cc(=O)[n-]c(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)c1C#N ZINC000009376804 571252940 /nfs/dbraw/zinc/25/29/40/571252940.db2.gz XUTLYBMSMCKLOL-UHFFFAOYSA-N -1 0 424.551 3.663 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)O1 ZINC000028605435 520851984 /nfs/dbraw/zinc/85/19/84/520851984.db2.gz HCWSDUSNWPRFDB-IWHGQQBYSA-N -1 0 401.212 3.937 50 30 HHEARM O=C1CCCCC1=CNc1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001199765 557238493 /nfs/dbraw/zinc/23/84/93/557238493.db2.gz CAXBGKOYTRQBQP-BUHFOSPRSA-N -1 0 401.444 3.835 50 30 HHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc(Br)c1O ZINC000001473750 557269743 /nfs/dbraw/zinc/26/97/43/557269743.db2.gz OQIQXIQSCZVSOJ-GIJQJNRQSA-N -1 0 405.277 3.967 50 30 HHEARM CC(C)(C)C(=O)C1=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004170962 557523863 /nfs/dbraw/zinc/52/38/63/557523863.db2.gz JWVKTDUWXSYLSD-KRWDZBQOSA-N -1 0 418.446 3.550 50 30 HHEARM CCc1ccc(N2C(=O)C(=CNc3ccc(F)c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000004738578 557589819 /nfs/dbraw/zinc/58/98/19/557589819.db2.gz AAVLTLKCJGGYCE-KHAGQWAKSA-N -1 0 403.866 3.808 50 30 HHEARM CN(C)c1ccc(C=[NH+][N-]c2nnc3c4cc(Br)ccc4nc-3[n-]2)cc1 ZINC000005549626 557660828 /nfs/dbraw/zinc/66/08/28/557660828.db2.gz ZASFKJIVKUNGJA-KEBDBYFISA-N -1 0 410.279 3.781 50 30 HHEARM CCOC(=O)c1ccc(NN=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])cc1 ZINC000252589609 559278472 /nfs/dbraw/zinc/27/84/72/559278472.db2.gz AKZKTVITRNFOHY-UHFFFAOYSA-N -1 0 408.208 3.686 50 30 HHEARM C=CCN1C(=O)[N-]C(=O)C(=C(CC)NCCC(c2ccccc2)c2ccccc2)C1=O ZINC000005625185 560633684 /nfs/dbraw/zinc/63/36/84/560633684.db2.gz NCBFNSDTXBBOOC-QURGRASLSA-N -1 0 417.509 3.727 50 30 HHEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc(Oc3ccccc3)cc2)c1=O ZINC000101405732 560794371 /nfs/dbraw/zinc/79/43/71/560794371.db2.gz YLVYVHMCJHYQQL-LKUDQCMESA-N -1 0 415.478 3.737 50 30 HHEARM O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000102558552 560817907 /nfs/dbraw/zinc/81/79/07/560817907.db2.gz RGYDFUIXAYPPLJ-WOOAAIBNSA-N -1 0 401.378 3.616 50 30 HHEARM CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102732715 560822593 /nfs/dbraw/zinc/82/25/93/560822593.db2.gz REQISZOMSJLGMP-YDJIHCHBSA-N -1 0 415.449 3.810 50 30 HHEARM CCOc1cc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102859757 560831273 /nfs/dbraw/zinc/83/12/73/560831273.db2.gz GRJGYEPSQSSJBA-WOOAAIBNSA-N -1 0 424.409 3.615 50 30 HHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000102929345 560834723 /nfs/dbraw/zinc/83/47/23/560834723.db2.gz LCLMGSPUFVLJKI-UYTDBDHRSA-N -1 0 407.407 3.678 50 30 HHEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)C=CC2=Cc3cc(Cl)ccc3OC2)cc1 ZINC000048503084 568443185 /nfs/dbraw/zinc/44/31/85/568443185.db2.gz SQYJLCDJGUIGLY-BAQGIRSFSA-N -1 0 400.843 3.889 50 30 HHEARM CN(C)c1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000021658747 568735167 /nfs/dbraw/zinc/73/51/67/568735167.db2.gz YSGRXRDNTJNRFW-UHFFFAOYSA-N -1 0 405.483 3.518 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000005800548 568735553 /nfs/dbraw/zinc/73/55/53/568735553.db2.gz BWNHKSMMODOHDZ-SFHVURJKSA-N -1 0 405.366 3.674 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(F)cc2)s1 ZINC000006813467 569136791 /nfs/dbraw/zinc/13/67/91/569136791.db2.gz FDUQYSBRKFYPHG-CQSZACIVSA-N -1 0 401.444 3.830 50 30 HHEARM N=C(Nc1cc(Cl)cc(Cl)c1)Nc1ncc(C(=O)c2ccccc2[O-])cn1 ZINC000008515380 571067833 /nfs/dbraw/zinc/06/78/33/571067833.db2.gz CMYJIPOKGKJKBH-UHFFFAOYSA-N -1 0 402.241 3.778 50 30 HHEARM CCc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000008844191 571124532 /nfs/dbraw/zinc/12/45/32/571124532.db2.gz YTBCJBKZMQAGIF-AWEZNQCLSA-N -1 0 404.495 3.990 50 30 HHEARM CCOc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000008844193 571124567 /nfs/dbraw/zinc/12/45/67/571124567.db2.gz XVDIDHMHXSNACA-AWEZNQCLSA-N -1 0 420.494 3.827 50 30 HHEARM O=C([N-]S(=O)(=O)c1cc(Cl)sc1Cl)c1ccc2c(c1)OCCCO2 ZINC000071808810 571301868 /nfs/dbraw/zinc/30/18/68/571301868.db2.gz JUFDNGBGBDVUAN-UHFFFAOYSA-N -1 0 408.284 3.910 50 30 HHEARM O=C(C=Cc1cc(Cl)c2c(c1)OCCO2)[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000084344369 969037312 /nfs/dbraw/zinc/03/73/12/969037312.db2.gz VAFHUBGOADSTQK-DAFODLJHSA-N -1 0 415.801 3.748 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc2)C(=O)O1 ZINC000105640244 969253478 /nfs/dbraw/zinc/25/34/78/969253478.db2.gz JBGJDJZKSQNMJN-LXYJYLRBSA-N -1 0 422.277 3.787 50 30 HHEARM CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253504086 518222237 /nfs/dbraw/zinc/22/22/37/518222237.db2.gz NMRMMCZURGCYED-ZNVITUPCSA-N -1 0 403.519 3.727 50 30 HHEARM COc1cc2[nH]c3c(nc([O-])n(/N=C/C(C)=C/c4ccccc4)c3=O)c2cc1OC ZINC000009329851 522987872 /nfs/dbraw/zinc/98/78/72/522987872.db2.gz YANOKNHNNGRAEU-HXWVNQCUSA-N -1 0 404.426 3.538 50 30 HHEARM CCn1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCN(C)CC3)C2=O)c2ccccc21 ZINC000020646989 523303749 /nfs/dbraw/zinc/30/37/49/523303749.db2.gz BLAXCJVKIWJQCM-OEAKJJBVSA-N -1 0 417.509 3.730 50 30 HHEARM COc1ccc([N+](=O)[O-])cc1N=Nc1c(C)[n-]n(-c2nc(C(C)(C)C)cs2)c1=O ZINC000100006115 525465065 /nfs/dbraw/zinc/46/50/65/525465065.db2.gz ZYNKZHLTXFCJBN-RCCKNPSSSA-N -1 0 416.463 3.548 50 30 HHEARM O=C1C(=O)N(c2nccs2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000005595971 557664228 /nfs/dbraw/zinc/66/42/28/557664228.db2.gz NGWOVEFMSOWGLN-MRXNPFEDSA-N -1 0 407.407 3.834 50 30 HHEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC(C)=O)c(OC)c2)c1 ZINC000005960216 557682612 /nfs/dbraw/zinc/68/26/12/557682612.db2.gz GCNXEIJCEYXTCS-CIAFOILYSA-N -1 0 412.471 3.822 50 30 HHEARM CC(C)(C)c1ccc(C2N=NC(=S)N2N=Cc2ccccc2OCC(=O)[O-])cc1 ZINC000006364077 557700334 /nfs/dbraw/zinc/70/03/34/557700334.db2.gz FKHVLOCPYFHPDQ-WSDLNYQXSA-N -1 0 410.499 3.877 50 30 HHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008740980 557803697 /nfs/dbraw/zinc/80/36/97/557803697.db2.gz JZFYGYMRMMQLSJ-GOSISDBHSA-N -1 0 421.840 3.922 50 30 HHEARM CC(O)=C1C(=O)C(=O)N(c2cccc(C(=O)[O-])c2)[C@@H]1c1ccc(Br)cc1 ZINC000009019391 557819897 /nfs/dbraw/zinc/81/98/97/557819897.db2.gz YLJGGZACQOWDEL-MRXNPFEDSA-N -1 0 416.227 3.636 50 30 HHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccnc2)cc1 ZINC000013214912 558526280 /nfs/dbraw/zinc/52/62/80/558526280.db2.gz FDULJJSNBPJMRU-LJQANCHMSA-N -1 0 405.410 3.560 50 30 HHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccn2)s1 ZINC000013692400 558856161 /nfs/dbraw/zinc/85/61/61/558856161.db2.gz ZEZKPASYMVPCSQ-AWEZNQCLSA-N -1 0 412.496 3.901 50 30 HHEARM C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)nc21 ZINC000334160908 558980175 /nfs/dbraw/zinc/98/01/75/558980175.db2.gz OLKDECQFLWZVOT-UHFFFAOYSA-N -1 0 419.466 3.595 50 30 HHEARM COc1ccc(C=NNc2ccccc2C(=O)[O-])cc1Cn1nnc2ccccc21 ZINC000004837549 559166586 /nfs/dbraw/zinc/16/65/86/559166586.db2.gz NMDGOHQJDPSSEX-YDZHTSKRSA-N -1 0 401.426 3.632 50 30 HHEARM CCCc1nc2ccccc2c(=O)n1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O ZINC000100815199 559269094 /nfs/dbraw/zinc/26/90/94/559269094.db2.gz CJJFNGJRCGJKJP-ZVHZXABRSA-N -1 0 401.470 3.739 50 30 HHEARM N#Cc1ccccc1N=Nc1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000101463369 560794881 /nfs/dbraw/zinc/79/48/81/560794881.db2.gz JIJDLJAFOIBJPZ-NJNXFGOHSA-N -1 0 410.393 3.685 50 30 HHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1 ZINC000102546189 560814554 /nfs/dbraw/zinc/81/45/54/560814554.db2.gz ZIRHRTVAKCKLLF-JBCNATCCSA-N -1 0 409.482 3.790 50 30 HHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccc(F)cc1 ZINC000102707436 560820830 /nfs/dbraw/zinc/82/08/30/560820830.db2.gz MOEPEFOXWFKUFT-HVESIFNPSA-N -1 0 409.804 3.895 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102803549 560826628 /nfs/dbraw/zinc/82/66/28/560826628.db2.gz XUQKIIWNGGBCAT-GHNGSUTGSA-N -1 0 423.356 3.657 50 30 HHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1cccc(Br)c1 ZINC000102798385 560827968 /nfs/dbraw/zinc/82/79/68/560827968.db2.gz MMKKEZNOSXRDNW-GROYHEBESA-N -1 0 416.271 3.517 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc(NC(=O)c3ccccc3Cl)c2)C(=O)O1 ZINC000105639859 560876525 /nfs/dbraw/zinc/87/65/25/560876525.db2.gz KAJDUDQVSRLDSF-QJRAZLAKSA-N -1 0 409.825 3.821 50 30 HHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(N(C)C)cc2)cc(OC)c1OC ZINC000005810135 568455972 /nfs/dbraw/zinc/45/59/72/568455972.db2.gz UPRYUZDFHXMHDR-CIAFOILYSA-N -1 0 413.503 3.582 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000005800508 568735306 /nfs/dbraw/zinc/73/53/06/568735306.db2.gz HSABCBDHBDNSFW-GOSISDBHSA-N -1 0 405.366 3.674 50 30 HHEARM COc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000005800519 568735675 /nfs/dbraw/zinc/73/56/75/568735675.db2.gz VTIOWGYPAVSKSI-IBGZPJMESA-N -1 0 408.385 3.914 50 30 HHEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000005900401 568828798 /nfs/dbraw/zinc/82/87/98/568828798.db2.gz XISQYJDMJTUYTE-CIAFOILYSA-N -1 0 414.487 3.914 50 30 HHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)cc(OCC)c1O ZINC000002978402 568832764 /nfs/dbraw/zinc/83/27/64/568832764.db2.gz WQHNERUPMMQEMA-LDADJPATSA-N -1 0 420.465 3.803 50 30 HHEARM Cc1ccc(-n2cc(C(=O)c3cc(Br)ccc3[O-])cc(C#N)c2=O)cc1 ZINC000003252335 568867873 /nfs/dbraw/zinc/86/78/73/568867873.db2.gz SQHIFUQDGWGWJY-UHFFFAOYSA-N -1 0 409.239 3.717 50 30 HHEARM COc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2C#N)cc1 ZINC000008185156 568980285 /nfs/dbraw/zinc/98/02/85/568980285.db2.gz DLCJYHUODUVRIV-UHFFFAOYSA-N -1 0 407.451 3.620 50 30 HHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(OC)c1O ZINC000001201430 569006467 /nfs/dbraw/zinc/00/64/67/569006467.db2.gz OOSYABFYVLRVGE-XDHOZWIPSA-N -1 0 420.465 3.919 50 30 HHEARM COc1cc(C(=O)/C=C/c2ccc(Br)cc2F)ccc1OCC(=O)[O-] ZINC000013350793 569043704 /nfs/dbraw/zinc/04/37/04/569043704.db2.gz XKUZERLPNIWXDN-ZZXKWVIFSA-N -1 0 409.207 3.956 50 30 HHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009329220 571248451 /nfs/dbraw/zinc/24/84/51/571248451.db2.gz UBAYKTVBYHISDG-IBGZPJMESA-N -1 0 424.409 3.685 50 30 HHEARM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3cccc(Cl)c3Cl)c2)c1 ZINC000009440691 571259132 /nfs/dbraw/zinc/25/91/32/571259132.db2.gz PKPJWUPTNFJWFH-UHFFFAOYSA-N -1 0 415.232 3.961 50 30 HHEARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(C#N)cc2)c1 ZINC000009662438 571277695 /nfs/dbraw/zinc/27/76/95/571277695.db2.gz CTAZOOWXVCKQDA-UHFFFAOYSA-N -1 0 421.478 3.928 50 30 HHEARM Cc1cc(=O)[n-]c(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1C#N ZINC000009713800 571281510 /nfs/dbraw/zinc/28/15/10/571281510.db2.gz DRGYKFUOCJXOLX-CQSZACIVSA-N -1 0 424.551 3.663 50 30 HHEARM CCOc1cc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000009470999 961646039 /nfs/dbraw/zinc/64/60/39/961646039.db2.gz HBPDTLBBQROETM-LJQANCHMSA-N -1 0 424.409 3.772 50 30 HHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(OC)c1O ZINC000012382979 962273589 /nfs/dbraw/zinc/27/35/89/962273589.db2.gz OOSYABFYVLRVGE-UNOMPAQXSA-N -1 0 420.465 3.919 50 30 HHEARM O=C(C=Cc1ccc(Br)cc1)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000084383658 969037548 /nfs/dbraw/zinc/03/75/48/969037548.db2.gz GYMTWKVZRZEYDN-FPYGCLRLSA-N -1 0 424.272 3.579 50 30 HHEARM CCOC(=O)C1CCC(C/N=C(\[O-])Nc2c(=O)oc3ccccc3c2NC)CC1 ZINC000028048767 520547230 /nfs/dbraw/zinc/54/72/30/520547230.db2.gz HQSRYVWNJJPENA-UHFFFAOYSA-N -1 0 401.463 3.530 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc(NC(=O)c3ccccc3Cl)c2)C(=O)O1 ZINC000028605428 520852431 /nfs/dbraw/zinc/85/24/31/520852431.db2.gz KAJDUDQVSRLDSF-SQUSKLHYSA-N -1 0 409.825 3.821 50 30 HHEARM COc1ccc(Br)cc1/C=C1\Oc2cc(O[C@H](C)C(=O)[O-])ccc2C1=O ZINC000009420295 523490286 /nfs/dbraw/zinc/49/02/86/523490286.db2.gz BJKAVYPJGPMFSP-VLWLMIQISA-N -1 0 419.227 3.926 50 30 HHEARM COc1ccc(Br)cc1/C=C\C(=O)c1ccc(OCC(=O)[O-])c(OC)c1 ZINC000096792834 523491586 /nfs/dbraw/zinc/49/15/86/523491586.db2.gz SVMPESZMWMYLOV-UTCJRWHESA-N -1 0 421.243 3.826 50 30 HHEARM C[C@@H](OC[C@@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1cc(Cl)sc1Cl ZINC000097990909 525903526 /nfs/dbraw/zinc/90/35/26/525903526.db2.gz NPGIIQHMVIVKRI-BDAKNGLRSA-N -1 0 402.321 3.674 50 30 HHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001473632 557269521 /nfs/dbraw/zinc/26/95/21/557269521.db2.gz LUHQPBXHUQDLRN-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1C ZINC000001787734 557288025 /nfs/dbraw/zinc/28/80/25/557288025.db2.gz PRZWASKKKMPMST-UHFFFAOYSA-N -1 0 416.415 3.637 50 30 HHEARM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000002501869 557352892 /nfs/dbraw/zinc/35/28/92/557352892.db2.gz NCHLKERMDMBWOV-QGZVFWFLSA-N -1 0 423.450 3.787 50 30 HHEARM N#CCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000008739282 557803446 /nfs/dbraw/zinc/80/34/46/557803446.db2.gz CSLGZRJQAJFRNX-GZTJUZNOSA-N -1 0 404.813 3.689 50 30 HHEARM CC(=O)Nc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1 ZINC000013550116 558538746 /nfs/dbraw/zinc/53/87/46/558538746.db2.gz GIRVJPHSYRCRAA-PLRJNAJWSA-N -1 0 418.482 3.959 50 30 HHEARM C/N=C1\S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)N1C ZINC000014011348 558613525 /nfs/dbraw/zinc/61/35/25/558613525.db2.gz MYRBBWATUQCRHG-ZIKOHYJISA-N -1 0 412.467 3.504 50 30 HHEARM Cc1ccc(S(=O)(=O)N=C(Nc2ccc(O)c(C(=O)[O-])c2)c2ccccc2)cc1 ZINC000004571206 558744007 /nfs/dbraw/zinc/74/40/07/558744007.db2.gz UCCKADKQVQEAFZ-UHFFFAOYSA-N -1 0 410.451 3.646 50 30 HHEARM C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OCC ZINC000004616429 558860251 /nfs/dbraw/zinc/86/02/51/558860251.db2.gz DRNQWDNNNMHQCR-CPNJWEJPSA-N -1 0 404.422 3.602 50 30 HHEARM CCOc1cc(/C=C\C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc(Cl)c1O ZINC000096792860 558990721 /nfs/dbraw/zinc/99/07/21/558990721.db2.gz DXKGMKXACANCHW-XQRVVYSFSA-N -1 0 406.818 3.812 50 30 HHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc(C#N)c4)c3=O)n2)cc1 ZINC000100006052 559128537 /nfs/dbraw/zinc/12/85/37/559128537.db2.gz GDBHRMFFXGJKAG-NCELDCMTSA-N -1 0 416.466 3.881 50 30 HHEARM CCN(C(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)c1cccc(C)c1 ZINC000005238236 560548637 /nfs/dbraw/zinc/54/86/37/560548637.db2.gz KGFSWXGGPOYLLG-UHFFFAOYSA-N -1 0 404.495 3.762 50 30 HHEARM COc1cc(NC=C2C(=O)c3sccc3[C@@H]2[N-]C(=O)C(F)(F)F)cc(OC)c1 ZINC000100914809 560762666 /nfs/dbraw/zinc/76/26/66/560762666.db2.gz PJHFPTJLXOIDLS-MQJVFOOVSA-N -1 0 412.389 3.677 50 30 HHEARM O=C(C=C([O-])c1ccc(F)cc1)C(=O)Nc1ccc(I)cc1 ZINC000101355156 560792268 /nfs/dbraw/zinc/79/22/68/560792268.db2.gz CRPPHXVRDGWEQX-DHDCSXOGSA-N -1 0 411.170 3.694 50 30 HHEARM COc1cccc(/N=C2/S/C(=C/C(=O)[O-])C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000101379788 560793790 /nfs/dbraw/zinc/79/37/90/560793790.db2.gz QLJCWAAFQYUPJP-DBPHPPTCSA-N -1 0 421.478 3.951 50 30 HHEARM O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102522026 560815906 /nfs/dbraw/zinc/81/59/06/560815906.db2.gz DAUHGSJLVROKBF-LFVOPCPISA-N -1 0 419.368 3.755 50 30 HHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000102522756 560816041 /nfs/dbraw/zinc/81/60/41/560816041.db2.gz BMBFIMSBPSKEFI-WOOAAIBNSA-N -1 0 415.873 3.725 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102692050 560819938 /nfs/dbraw/zinc/81/99/38/560819938.db2.gz JGRVUHXABSTZSO-SELCWUDQSA-N -1 0 405.366 3.518 50 30 HHEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@@H]1c1cccnc1 ZINC000102742794 560823613 /nfs/dbraw/zinc/82/36/13/560823613.db2.gz PGOSFQJDPHJACM-LFVOPCPISA-N -1 0 421.840 3.765 50 30 HHEARM CCOc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102805568 560827139 /nfs/dbraw/zinc/82/71/39/560827139.db2.gz FTJGKWCWZLEXIR-WOOAAIBNSA-N -1 0 408.410 3.909 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102882932 560833903 /nfs/dbraw/zinc/83/39/03/560833903.db2.gz MFHKEVKFOKYECP-MRPLLJTBSA-N -1 0 401.444 3.673 50 30 HHEARM N#CCc1ccc(NC(=O)c2cc(Cl)cc(I)c2[O-])cc1 ZINC000000813250 568493903 /nfs/dbraw/zinc/49/39/03/568493903.db2.gz QBQPEWXZDKCWIA-UHFFFAOYSA-N -1 0 412.614 3.969 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000005800552 568735574 /nfs/dbraw/zinc/73/55/74/568735574.db2.gz HSABCBDHBDNSFW-SFHVURJKSA-N -1 0 405.366 3.674 50 30 HHEARM Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=S)Nc1cccc(C(=O)[O-])c1 ZINC000002743944 568806309 /nfs/dbraw/zinc/80/63/09/568806309.db2.gz SVNDJYFHUPQZGF-SRZZPIQSSA-N -1 0 413.890 3.853 50 30 HHEARM C#CCn1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)c2ccccc21 ZINC000000682044 569005849 /nfs/dbraw/zinc/00/58/49/569005849.db2.gz ANOYUESZGUPKKZ-VBKFSLOCSA-N -1 0 419.893 3.759 50 30 HHEARM Cc1sc2ccc(Cl)cc2c1S(=O)(=O)[N-]c1nc2n(c1C#N)CCS2 ZINC000328594050 569415609 /nfs/dbraw/zinc/41/56/09/569415609.db2.gz LOASMRFARMSYHG-UHFFFAOYSA-N -1 0 410.933 3.838 50 30 HHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008779549 571118468 /nfs/dbraw/zinc/11/84/68/571118468.db2.gz GITCNCIEHAUMFG-IBGZPJMESA-N -1 0 419.412 3.797 50 30 HHEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(F)cc2)s1 ZINC000008969752 571194373 /nfs/dbraw/zinc/19/43/73/571194373.db2.gz AFBCHFOZLYMPJU-CYBMUJFWSA-N -1 0 417.443 3.775 50 30 HHEARM COc1ccc(Br)cc1/C=C1\Oc2cc(O[C@@H](C)C(=O)[O-])ccc2C1=O ZINC000009420294 571256855 /nfs/dbraw/zinc/25/68/55/571256855.db2.gz BJKAVYPJGPMFSP-QBHXNYKNSA-N -1 0 419.227 3.926 50 30 HHEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000009460992 571260544 /nfs/dbraw/zinc/26/05/44/571260544.db2.gz JIYIXVNAQWBVBP-IBGZPJMESA-N -1 0 424.409 3.685 50 30 HHEARM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000015769167 962861947 /nfs/dbraw/zinc/86/19/47/962861947.db2.gz NADKKRSHIFTVJA-YVLHZVERSA-N -1 0 412.873 3.992 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(-c3ccccc3Br)o2)C(=O)O1 ZINC000048532151 968590097 /nfs/dbraw/zinc/59/00/97/968590097.db2.gz LNMWFKZZXLFXQY-POZKEBTKSA-N -1 0 401.212 3.937 50 30 HHEARM Cc1cccc(N2C(=O)C(=CNc3sc4c(c3C#N)CCCC4)C(=O)[N-]C2=S)c1 ZINC000008496926 132330258 /nfs/dbraw/zinc/33/02/58/132330258.db2.gz DSUYQRUODJGKTM-LFIBNONCSA-N -1 0 422.535 3.551 50 30 HHEARM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 ZINC000101642918 526292114 /nfs/dbraw/zinc/29/21/14/526292114.db2.gz WREMEDARWKIYJK-GXSJLCMTSA-N -1 0 416.268 3.979 50 30 biogenic,in-vitro HHEARM O=C([O-])CCC(=O)Nc1ccc(/N=C/c2ccc(I)cc2)cc1 ZINC000002697460 557368624 /nfs/dbraw/zinc/36/86/24/557368624.db2.gz BASGYNMPWJATTK-YBFXNURJSA-N -1 0 422.222 3.845 50 30 HHEARM COc1ccccc1C=Nn1c(=S)[n-]nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000006007448 557684216 /nfs/dbraw/zinc/68/42/16/557684216.db2.gz JMJIMQKPKIJYPB-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1ccccc1C(=O)[O-] ZINC000002711618 557745301 /nfs/dbraw/zinc/74/53/01/557745301.db2.gz SOZLSZUZAFCDFH-FNWSHLARSA-N -1 0 423.494 3.840 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000009462634 557843636 /nfs/dbraw/zinc/84/36/36/557843636.db2.gz XYMJBDPFSKGTCC-MRXNPFEDSA-N -1 0 422.422 3.538 50 30 HHEARM CC1=C(C(=O)OC(C)C)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019227914 558852943 /nfs/dbraw/zinc/85/29/43/558852943.db2.gz VBMIRVIKRPHTOE-IBGZPJMESA-N -1 0 414.458 3.856 50 30 HHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc(OCC)c1OC ZINC000004783816 559062877 /nfs/dbraw/zinc/06/28/77/559062877.db2.gz JVKSZUVXOUXSTN-QGOAFFKASA-N -1 0 412.486 3.617 50 30 HHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccccc4O)c3=O)n2)cc1 ZINC000100341504 559195835 /nfs/dbraw/zinc/19/58/35/559195835.db2.gz XJPQYICGUUPHAB-PTGBLXJZSA-N -1 0 407.455 3.715 50 30 HHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1O ZINC000001214833 560727837 /nfs/dbraw/zinc/72/78/37/560727837.db2.gz CVUNVIUZUNNCIG-XDHOZWIPSA-N -1 0 420.465 3.803 50 30 HHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ncc(Br)cc2Br)c1 ZINC000003157049 560750230 /nfs/dbraw/zinc/75/02/30/560750230.db2.gz GCWHIRREQJQKQH-PJQLUOCWSA-N -1 0 401.014 3.971 50 30 HHEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101231733 560789382 /nfs/dbraw/zinc/78/93/82/560789382.db2.gz ZAXULOQSDLDUAR-WOOAAIBNSA-N -1 0 413.857 3.965 50 30 HHEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccccc3)C2)c(=O)[nH]c1=O ZINC000101239085 560789464 /nfs/dbraw/zinc/78/94/64/560789464.db2.gz ZAVKPCSDWOKQFP-GOSISDBHSA-N -1 0 405.479 3.786 50 30 HHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)NCc1ccccc1 ZINC000101386236 560793932 /nfs/dbraw/zinc/79/39/32/560793932.db2.gz SHWDMTCYFIACAX-HPNDGRJYSA-N -1 0 411.465 3.807 50 30 HHEARM O=C1C(=O)N(c2nncs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000102799592 560828266 /nfs/dbraw/zinc/82/82/66/560828266.db2.gz UVIQAHSJIHOTEH-DPEHCCBOSA-N -1 0 415.833 3.957 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102800597 560828555 /nfs/dbraw/zinc/82/85/55/560828555.db2.gz WHWOMRBEXZZHEP-WOOAAIBNSA-N -1 0 419.393 3.826 50 30 HHEARM CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102886027 560834092 /nfs/dbraw/zinc/83/40/92/560834092.db2.gz JYVHDBNAXAAZIG-WOOAAIBNSA-N -1 0 424.409 3.610 50 30 HHEARM C=CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000016156475 560859714 /nfs/dbraw/zinc/85/97/14/560859714.db2.gz ANAAKBGERGOYGY-LFIBNONCSA-N -1 0 423.381 3.675 50 30 HHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(Cl)cc1)O2 ZINC000020533228 568629649 /nfs/dbraw/zinc/62/96/49/568629649.db2.gz OONDYOQHFHOEJL-MOSHPQCFSA-N -1 0 417.889 3.757 50 30 HHEARM CC(C)c1ccc(S(=O)(=O)[N-]c2nn(-c3ccc(C#N)cc3F)cc2C#N)cc1 ZINC000225693924 568779096 /nfs/dbraw/zinc/77/90/96/568779096.db2.gz IHDXFCFCSLQCRP-UHFFFAOYSA-N -1 0 409.446 3.679 50 30 HHEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc1-c1ccco1 ZINC000031773918 568931101 /nfs/dbraw/zinc/93/11/01/568931101.db2.gz HXFHCZHXEGZNTD-UHFFFAOYSA-N -1 0 421.265 3.939 50 30 HHEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)/C=C/c2ccc(Cl)cc2)cc1C(F)(F)F ZINC000059250712 568947339 /nfs/dbraw/zinc/94/73/39/568947339.db2.gz WHXHDUQJZOGXFU-FPYGCLRLSA-N -1 0 414.792 3.749 50 30 HHEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3cccs3)C2)c(=O)[nH]c1=O ZINC000015670686 568961901 /nfs/dbraw/zinc/96/19/01/568961901.db2.gz ISMHKEPOGRVRFQ-MRXNPFEDSA-N -1 0 411.508 3.848 50 30 HHEARM COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc1Br ZINC000013350650 569043657 /nfs/dbraw/zinc/04/36/57/569043657.db2.gz GKVYNHIFOMLDNP-ZZXKWVIFSA-N -1 0 421.243 3.826 50 30 HHEARM Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000006813176 569136828 /nfs/dbraw/zinc/13/68/28/569136828.db2.gz SVRDYKHVGCBJHD-LFVOPCPISA-N -1 0 413.857 3.935 50 30 HHEARM C=CCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N/c1nnc(CC)s1 ZINC000016770012 569262710 /nfs/dbraw/zinc/26/27/10/569262710.db2.gz SCTFJLUEONMVJT-FOYOAPBKSA-N -1 0 400.485 3.589 50 30 HHEARM COc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000008827567 571122465 /nfs/dbraw/zinc/12/24/65/571122465.db2.gz DDZRRCSDDCREHW-SFHVURJKSA-N -1 0 424.409 3.685 50 30 HHEARM COc1ccc(-c2csc(NC(=O)N=S(=O)([O-])c3ccc(C)cc3)n2)cc1 ZINC000008994061 571208253 /nfs/dbraw/zinc/20/82/53/571208253.db2.gz BYJZAGSAHGRZLG-UHFFFAOYSA-N -1 0 403.485 3.842 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc(NC(=O)c3ccc(Cl)cc3)c2)C(=O)O1 ZINC000003560162 960549155 /nfs/dbraw/zinc/54/91/55/960549155.db2.gz FPHXEUIUUNOJPY-URZUPRTMSA-N -1 0 409.825 3.821 50 30 HHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2/C=C/c2ccccc2)cc1 ZINC000025968109 964403505 /nfs/dbraw/zinc/40/35/05/964403505.db2.gz LCFSWKHCGFUUKG-VUVZNRFTSA-N -1 0 405.450 3.779 50 30 HHEARM COc1ccc(/C=C\C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc1Br ZINC000097993548 969182682 /nfs/dbraw/zinc/18/26/82/969182682.db2.gz GKVYNHIFOMLDNP-UTCJRWHESA-N -1 0 421.243 3.826 50 30 HHEARM C=CCOc1c(I)cc(Br)cc1/C=C/C(=O)[O-] ZINC000022077367 519005339 /nfs/dbraw/zinc/00/53/39/519005339.db2.gz PPYFZTFMDFPTHW-ONEGZZNKSA-N -1 0 409.017 3.716 50 30 HHEARM CN(CCC#N)c1ccc(NC(=O)c2ccc(Br)cc2)cc1C(=O)[O-] ZINC000046053425 522674363 /nfs/dbraw/zinc/67/43/63/522674363.db2.gz BCQHDQFSBGWBEL-UHFFFAOYSA-N -1 0 402.248 3.749 50 30 HHEARM COC(=O)C[C@H](c1cccc(OC(F)F)c1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000218264036 523341051 /nfs/dbraw/zinc/34/10/51/523341051.db2.gz HBBGEPGVWBLMIW-OAHLLOKOSA-N -1 0 402.349 3.826 50 30 HHEARM O=C([O-])c1ccc(NN=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000035170202 526371855 /nfs/dbraw/zinc/37/18/55/526371855.db2.gz FETQKCMPVBIGDA-LPYMAVHISA-N -1 0 405.366 3.958 50 30 HHEARM O=c1c(N=Nc2ccccc2O)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000012376583 526949956 /nfs/dbraw/zinc/94/99/56/526949956.db2.gz ZNFWYSFVBJBQIH-ATJXCDBQSA-N -1 0 401.382 3.519 50 30 HHEARM O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(O)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000102861524 526955179 /nfs/dbraw/zinc/95/51/79/526955179.db2.gz FPENCFHUSHYKOI-NHFXJNLRSA-N -1 0 404.397 3.548 50 30 HHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000001108672 557181396 /nfs/dbraw/zinc/18/13/96/557181396.db2.gz AZBFGBVIPSSWCB-LJQANCHMSA-N -1 0 418.405 3.553 50 30 HHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000006006220 557683893 /nfs/dbraw/zinc/68/38/93/557683893.db2.gz KRFBGKXMJOYVBM-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)s1 ZINC000006444680 557702584 /nfs/dbraw/zinc/70/25/84/557702584.db2.gz XRXUJDYQVWANJU-INIZCTEOSA-N -1 0 413.405 3.908 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccccc2F)s1 ZINC000006444651 557702604 /nfs/dbraw/zinc/70/26/04/557702604.db2.gz YWUAQNYCKXZSCD-MRXNPFEDSA-N -1 0 413.405 3.908 50 30 HHEARM CCC1=Nc2ccccc2[N-]C(=NC(=O)CN2CCN(C)CC2)[C@H]1c1ccccc1 ZINC000020018804 558320833 /nfs/dbraw/zinc/32/08/33/558320833.db2.gz RRPDXQKKCRKRJE-QHCPKHFHSA-N -1 0 403.530 3.551 50 30 HHEARM CCOC(=O)/C(=N\[N-]c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000013151957 558523832 /nfs/dbraw/zinc/52/38/32/558523832.db2.gz ZXKHBXPQXJFMSB-HMMYKYKNSA-N -1 0 401.271 3.756 50 30 HHEARM COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Cl)c1O ZINC000100215629 559178740 /nfs/dbraw/zinc/17/87/40/559178740.db2.gz XKYBEHUDGSDSNA-AGYYIJPOSA-N -1 0 418.858 3.986 50 30 HHEARM CCc1noc(CC)c1CC(=O)[N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000079072778 560541624 /nfs/dbraw/zinc/54/16/24/560541624.db2.gz IZBQCUZNYHHLFO-UHFFFAOYSA-N -1 0 415.393 3.578 50 30 HHEARM Cc1ccc(-c2nc(SCC(=O)Nc3ccc(C)cc3C)[n-]c(=O)c2C#N)cc1 ZINC000005238296 560548809 /nfs/dbraw/zinc/54/88/09/560548809.db2.gz VKYWZTZFBHEYOS-UHFFFAOYSA-N -1 0 404.495 3.965 50 30 HHEARM C=CCc1ccc(OCC(=O)N[C@H](CC(=O)[O-])c2ccc(Cl)cc2)c(OC)c1 ZINC000003407969 560594265 /nfs/dbraw/zinc/59/42/65/560594265.db2.gz BMGAVDIACUBBIR-QGZVFWFLSA-N -1 0 403.862 3.788 50 30 HHEARM O=c1[nH][nH]c2c1[C@H](c1cc([N+](=O)[O-])ccc1[O-])C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018196308 560782422 /nfs/dbraw/zinc/78/24/22/560782422.db2.gz UWVVIVXQLCQOEY-JDNHERCYSA-N -1 0 424.438 3.749 50 30 HHEARM O=c1[nH][nH]c2c1[C@@H](c1cc([N+](=O)[O-])ccc1[O-])C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018196309 560782506 /nfs/dbraw/zinc/78/25/06/560782506.db2.gz UWVVIVXQLCQOEY-ABKXIKBNSA-N -1 0 424.438 3.749 50 30 HHEARM COc1ccc2[nH]cc(CCN3C(=O)/C(=C\C(=O)[O-])S/C3=N/c3ccccc3)c2c1 ZINC000101379847 560793756 /nfs/dbraw/zinc/79/37/56/560793756.db2.gz LEFNWXHJAFFTTR-DBPHPPTCSA-N -1 0 421.478 3.951 50 30 HHEARM O=C([O-])c1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000102047740 560806048 /nfs/dbraw/zinc/80/60/48/560806048.db2.gz IZEYELHDJDKOGN-LRDDRELGSA-N -1 0 407.451 3.833 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102729159 560822111 /nfs/dbraw/zinc/82/21/11/560822111.db2.gz ZEOCEWCWBYHKAH-GHNGSUTGSA-N -1 0 423.356 3.657 50 30 HHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102731434 560822435 /nfs/dbraw/zinc/82/24/35/560822435.db2.gz LRBZJLPVEJTTPP-NHFXJNLRSA-N -1 0 404.422 3.926 50 30 HHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102715620 560823156 /nfs/dbraw/zinc/82/31/56/560823156.db2.gz YUOVKHXTWGUMPC-WOOAAIBNSA-N -1 0 408.385 3.757 50 30 HHEARM Cc1cc([O-])c(C[N@@H+]2CCCC[C@H]2C(=O)[O-])c2c1C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000057312348 568826641 /nfs/dbraw/zinc/82/66/41/568826641.db2.gz OHYZKXLFYNKJRD-BEWREHSGSA-N -1 0 411.429 3.895 50 30 HHEARM N#Cc1cc(C(=O)c2cc(Br)ccc2[O-])cn(C2CCCCC2)c1=O ZINC000005863466 568826720 /nfs/dbraw/zinc/82/67/20/568826720.db2.gz WTAVOSVJMMSCTR-UHFFFAOYSA-N -1 0 401.260 3.924 50 30 HHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1O ZINC000002978801 568832669 /nfs/dbraw/zinc/83/26/69/568832669.db2.gz BWDLYZYEMYDASH-XDHOZWIPSA-N -1 0 420.465 3.803 50 30 HHEARM N#Cc1ccc([N-]S(=O)(=O)c2cc(Br)ccc2Br)cc1 ZINC000003338557 568883379 /nfs/dbraw/zinc/88/33/79/568883379.db2.gz KZBLKIXXNFHYFM-UHFFFAOYSA-N -1 0 416.094 3.884 50 30 HHEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000005790730 568965774 /nfs/dbraw/zinc/96/57/74/568965774.db2.gz SSNGITYPLAUCRK-UHFFFAOYSA-N -1 0 415.298 3.719 50 30 HHEARM C=CCOc1ccc(/C=C2\CCn3c2nc2cc(C(=O)[O-])ccc2c3=O)cc1OC ZINC000008734483 568983659 /nfs/dbraw/zinc/98/36/59/568983659.db2.gz HOFCOYXBQLKYRZ-RVDMUPIBSA-N -1 0 404.422 3.612 50 30 HHEARM C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000002080575 569006870 /nfs/dbraw/zinc/00/68/70/569006870.db2.gz OLNIUEGZDFXBGA-XDHOZWIPSA-N -1 0 423.446 3.642 50 30 HHEARM C=CCn1c(=O)c2ccc(C(=O)Nc3nnc(C(CC)CC)s3)cc2[n-]c1=S ZINC000026562840 569033210 /nfs/dbraw/zinc/03/32/10/569033210.db2.gz KSBMFTQJJUIQPD-UHFFFAOYSA-N -1 0 415.544 3.879 50 30 HHEARM O=C([O-])COc1ccccc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl ZINC000244742086 569055090 /nfs/dbraw/zinc/05/50/90/569055090.db2.gz OBSFERPPJRRDHN-UHFFFAOYSA-N -1 0 423.281 3.886 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(F)cc2)s1 ZINC000006813469 569136803 /nfs/dbraw/zinc/13/68/03/569136803.db2.gz FDUQYSBRKFYPHG-AWEZNQCLSA-N -1 0 401.444 3.830 50 30 HHEARM O=c1c(N=Nc2ccc(F)cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000252606185 569297516 /nfs/dbraw/zinc/29/75/16/569297516.db2.gz GQJRAMQPVUEHOM-UHFFFAOYSA-N -1 0 403.373 3.953 50 30 HHEARM Cc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C(=O)[O-])c3)CC(=O)N2C)cc1C ZINC000002220993 569312953 /nfs/dbraw/zinc/31/29/53/569312953.db2.gz FIANHFIJIWCTLN-JEBJBBSMSA-N -1 0 411.483 3.592 50 30 HHEARM O=C([O-])c1ccccc1N1C(=O)C[C@H](c2ccc([N+](=O)[O-])cc2)C2=C1CCCC2=O ZINC000002288876 569364887 /nfs/dbraw/zinc/36/48/87/569364887.db2.gz OOYKPMWRVVHZCO-MRXNPFEDSA-N -1 0 406.394 3.821 50 30 HHEARM [O-]c1c(Cl)cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Cl ZINC000009347887 571250339 /nfs/dbraw/zinc/25/03/39/571250339.db2.gz OFLVYKGURBDSNL-SRZZPIQSSA-N -1 0 422.320 3.530 50 30 HHEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000009460991 571260587 /nfs/dbraw/zinc/26/05/87/571260587.db2.gz JIYIXVNAQWBVBP-LJQANCHMSA-N -1 0 424.409 3.685 50 30 HHEARM O=[N+]([O-])c1cccc(/C=N/[N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1 ZINC000001229599 557249006 /nfs/dbraw/zinc/24/90/06/557249006.db2.gz KICWOPKALKLLAT-REZTVBANSA-N -1 0 408.650 3.867 50 30 HHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 ZINC000002133808 557316899 /nfs/dbraw/zinc/31/68/99/557316899.db2.gz MRLMTFCKEMNXJO-XSFVSMFZSA-N -1 0 403.460 3.616 50 30 HHEARM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000004694886 557582126 /nfs/dbraw/zinc/58/21/26/557582126.db2.gz RXCHOIAAGYZNDG-FHXOWUIVSA-N -1 0 412.467 3.747 50 30 HHEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2Br)c1O ZINC000006007372 557684085 /nfs/dbraw/zinc/68/40/85/557684085.db2.gz IWSRTVHYCQRAHB-GIJQJNRQSA-N -1 0 405.277 3.967 50 30 HHEARM O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009009356 557818849 /nfs/dbraw/zinc/81/88/49/557818849.db2.gz JMQMITZKZMCJKB-LJQANCHMSA-N -1 0 419.368 3.912 50 30 HHEARM O=C(c1ccccc1)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000020271881 558353148 /nfs/dbraw/zinc/35/31/48/558353148.db2.gz SUSIAANARKPWKU-OAQYLSRUSA-N -1 0 415.405 3.949 50 30 HHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013570463 558542026 /nfs/dbraw/zinc/54/20/26/558542026.db2.gz REMXYNOYOBWVDD-KRWDZBQOSA-N -1 0 424.434 3.614 50 30 HHEARM O=C([O-])c1ccc(NN=Cc2cccc(OC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000004545742 558668058 /nfs/dbraw/zinc/66/80/58/558668058.db2.gz NLYSDYRHBMAVKH-LPYMAVHISA-N -1 0 405.366 3.958 50 30 HHEARM CCc1ccc(/C=C2\Oc3c(ccc([O-])c3CN(CCOC)CCOC)C2=O)cc1 ZINC000013816411 558884687 /nfs/dbraw/zinc/88/46/87/558884687.db2.gz LXSUKGSIUCEPSV-JCMHNJIXSA-N -1 0 411.498 3.666 50 30 HHEARM C[C@@H](OC[C@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1cc(Cl)sc1Cl ZINC000097990911 559010990 /nfs/dbraw/zinc/01/09/90/559010990.db2.gz NPGIIQHMVIVKRI-RKDXNWHRSA-N -1 0 402.321 3.674 50 30 HHEARM COc1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000095215284 559079399 /nfs/dbraw/zinc/07/93/99/559079399.db2.gz WZIRURYQKSQBNF-DARPEHSRSA-N -1 0 415.409 3.822 50 30 HHEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccccc1 ZINC000100149848 559164634 /nfs/dbraw/zinc/16/46/34/559164634.db2.gz MNZPMVBHBISKCU-OQKWZONESA-N -1 0 406.427 3.909 50 30 HHEARM COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3cccc(Cl)c3)cc2)ncn1 ZINC000100690494 559256964 /nfs/dbraw/zinc/25/69/64/559256964.db2.gz KAIAGCOTTDALSD-RGVLZGJSSA-N -1 0 402.863 3.690 50 30 HHEARM N#C[C@@H](c1ccc(Cl)cc1)c1c(Cl)ccc(-n2ncc(=O)[n-]c2=O)c1Cl ZINC000001853030 559273857 /nfs/dbraw/zinc/27/38/57/559273857.db2.gz WDAVRQSUGQMBER-NSHDSACASA-N -1 0 407.644 3.536 50 30 HHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)c1 ZINC000102895071 560833240 /nfs/dbraw/zinc/83/32/40/560833240.db2.gz GRTKJPZBEFVESA-LFVOPCPISA-N -1 0 408.385 3.757 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2F)s1 ZINC000102932240 560835569 /nfs/dbraw/zinc/83/55/69/560835569.db2.gz PIZXLPZULNXSKA-SXWSKBOKSA-N -1 0 401.444 3.673 50 30 HHEARM O=C([N-]S(=O)(=O)Cc1ccc(Cl)nc1)[C@H]1CCCCN1Cc1ccccc1 ZINC000095461510 568620637 /nfs/dbraw/zinc/62/06/37/568620637.db2.gz PQGXSFDRGUKVLU-QGZVFWFLSA-N -1 0 407.923 3.576 50 30 HHEARM COc1cc(Cl)c(C)cc1-n1cc(C(=O)c2cc(C)ccc2[O-])cc(C#N)c1=O ZINC000005861940 568826462 /nfs/dbraw/zinc/82/64/62/568826462.db2.gz JTRYHTZZJWMQOJ-UHFFFAOYSA-N -1 0 408.841 3.925 50 30 HHEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC(C)=O)c(OC)c2)cc1 ZINC000005959511 568832476 /nfs/dbraw/zinc/83/24/76/568832476.db2.gz BPRZWTQPLWHJKZ-CIAFOILYSA-N -1 0 412.471 3.822 50 30 HHEARM C=CCc1cccc(CNc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c1O ZINC000009546574 568986872 /nfs/dbraw/zinc/98/68/72/568986872.db2.gz AHVPKFVSZVPFEZ-UHFFFAOYSA-N -1 0 424.526 3.940 50 30 HHEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21 ZINC000001161050 569006382 /nfs/dbraw/zinc/00/63/82/569006382.db2.gz AHEFDUBRJKDKSU-DEDYPNTBSA-N -1 0 413.502 3.723 50 30 HHEARM O=c1c(N=Nc2ccccc2O)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000252608815 569298031 /nfs/dbraw/zinc/29/80/31/569298031.db2.gz HNKZDRFDJUBUQR-UHFFFAOYSA-N -1 0 401.382 3.519 50 30 HHEARM COc1cccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000252636367 569317271 /nfs/dbraw/zinc/31/72/71/569317271.db2.gz XIIPUKOFPIOSAV-UHFFFAOYSA-N -1 0 415.409 3.822 50 30 HHEARM O=C([O-])c1ccccc1N1C(=O)C[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C1CCCC2=O ZINC000002288877 569364892 /nfs/dbraw/zinc/36/48/92/569364892.db2.gz OOYKPMWRVVHZCO-INIZCTEOSA-N -1 0 406.394 3.821 50 30 HHEARM O=C([N-]S(=O)(=O)Nc1ccccc1)c1cccn1-c1ccc([N+](=O)[O-])cc1Cl ZINC000008763301 571114409 /nfs/dbraw/zinc/11/44/09/571114409.db2.gz HWEJASKVTFKBOT-UHFFFAOYSA-N -1 0 420.834 3.700 50 30 HHEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009244005 571240998 /nfs/dbraw/zinc/24/09/98/571240998.db2.gz MUTRVXSMVLHADA-LJQANCHMSA-N -1 0 424.409 3.766 50 30 HHEARM COCc1c(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)sc2cccc(F)c21 ZINC000009244942 571241223 /nfs/dbraw/zinc/24/12/23/571241223.db2.gz KCLBWUFZFDHMMM-NSHDSACASA-N -1 0 418.471 3.985 50 30 HHEARM Cc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@H]1c1ccc(C(=O)[O-])cc1 ZINC000009531077 571266879 /nfs/dbraw/zinc/26/68/79/571266879.db2.gz ZGRBWAQSBPJPML-FQEVSTJZSA-N -1 0 413.437 3.689 50 30 HHEARM O=C([O-])[C@](F)(N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F ZINC000100912120 571317804 /nfs/dbraw/zinc/31/78/04/571317804.db2.gz NSGRAEPMDQXOGI-REOHCLBHSA-N -1 0 409.073 3.706 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)O1 ZINC000048532139 968589906 /nfs/dbraw/zinc/58/99/06/968589906.db2.gz HCWSDUSNWPRFDB-XOWYPZSQSA-N -1 0 401.212 3.937 50 30 HHEARM O=C(C=Cc1cccc(Br)c1)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000095350663 969040406 /nfs/dbraw/zinc/04/04/06/969040406.db2.gz UFWYBLXTOFIJNR-QPJJXVBHSA-N -1 0 424.272 3.579 50 30 HHEARM COc1ccc(C=NOCC(=O)N(Cc2ccccc2)c2ccccc2C(=O)[O-])cc1 ZINC000254556832 970574004 /nfs/dbraw/zinc/57/40/04/970574004.db2.gz QOSMVXJBFXNWCK-UHFFFAOYSA-N -1 0 418.449 3.977 50 30 HHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCCCCC1 ZINC000100005819 520898051 /nfs/dbraw/zinc/89/80/51/520898051.db2.gz VHTMGHNBFJMJOI-NJNXFGOHSA-N -1 0 403.486 3.893 50 30 HHEARM O=C([O-])COc1ccc(Cl)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 ZINC000000665741 557045298 /nfs/dbraw/zinc/04/52/98/557045298.db2.gz MQAWLZFMPZFIFU-UHFFFAOYSA-N -1 0 402.830 3.931 50 30 HHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)c(OC)cc2OC)cc1 ZINC000001249168 557251454 /nfs/dbraw/zinc/25/14/54/557251454.db2.gz ULUNZOQCZIDLRR-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM CCc1ccc2nc3[n-]c(NN=Cc4cc(OC)c(OC)cc4OC)nnc-3c2c1 ZINC000005030270 557627975 /nfs/dbraw/zinc/62/79/75/557627975.db2.gz GHDOOEOXCSKDRU-SSDVNMTOSA-N -1 0 406.446 3.540 50 30 HHEARM CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O[C@@H](C)C(=O)[O-])cc3)S2)cc1 ZINC000005512014 557659071 /nfs/dbraw/zinc/65/90/71/557659071.db2.gz SCRGUMVRAYZVFB-CYUIRQCWSA-N -1 0 412.467 3.829 50 30 HHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)c(OC)c2OC)cc1 ZINC000005578663 557663003 /nfs/dbraw/zinc/66/30/03/557663003.db2.gz RVZSVSAMASIINM-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM CCOc1ccccc1C=Nn1c(=S)[n-]nc1-c1cc(OC)c(OC)c(OC)c1 ZINC000005960273 557682636 /nfs/dbraw/zinc/68/26/36/557682636.db2.gz UUWHHRAAWBPHGO-CIAFOILYSA-N -1 0 414.487 3.914 50 30 HHEARM CC(O)=C1C(=O)C(=O)N(c2cccc(C(=O)[O-])c2)[C@H]1c1ccc(Br)cc1 ZINC000009019392 557819799 /nfs/dbraw/zinc/81/97/99/557819799.db2.gz YLJGGZACQOWDEL-INIZCTEOSA-N -1 0 416.227 3.636 50 30 HHEARM O=C(c1ccccc1)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000020271879 558353166 /nfs/dbraw/zinc/35/31/66/558353166.db2.gz SUSIAANARKPWKU-NRFANRHFSA-N -1 0 415.405 3.949 50 30 HHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 ZINC000012374606 558391438 /nfs/dbraw/zinc/39/14/38/558391438.db2.gz AEGRAAHWGWKYTM-CIAFOILYSA-N -1 0 415.402 3.991 50 30 HHEARM CCOc1cc(/C=C/C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc(Cl)c1O ZINC000012974272 558490386 /nfs/dbraw/zinc/49/03/86/558490386.db2.gz DXKGMKXACANCHW-GQCTYLIASA-N -1 0 406.818 3.812 50 30 HHEARM COc1cc(C=NNc2nnc(C)c(=O)[n-]2)ccc1OCc1ccc(C(C)(C)C)cc1 ZINC000004422813 558534008 /nfs/dbraw/zinc/53/40/08/558534008.db2.gz BARGGFRRSPBYCG-ZMOGYAJESA-N -1 0 421.501 3.804 50 30 HHEARM COc1cccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)c1OCC(=O)[O-] ZINC000015016619 558702253 /nfs/dbraw/zinc/70/22/53/558702253.db2.gz NYOQSCWVCHRXJM-DHDCSXOGSA-N -1 0 418.858 3.704 50 30 HHEARM O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000038141431 558810924 /nfs/dbraw/zinc/81/09/24/558810924.db2.gz QZHDEAJFRJCDMF-UHFFFAOYSA-N -1 0 400.112 3.571 50 30 in-man HHEARM C=CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)c2ccccc21 ZINC000004739663 559043245 /nfs/dbraw/zinc/04/32/45/559043245.db2.gz MJUVTQUBRZJQQF-CPNJWEJPSA-N -1 0 417.490 3.667 50 30 HHEARM CSc1ccccc1NC(=O)CSc1sc2c([nH]c(=O)cc2[O-])c1C#N ZINC000004945446 559212916 /nfs/dbraw/zinc/21/29/16/559212916.db2.gz CCAZQYDYMFZQBH-UHFFFAOYSA-N -1 0 403.510 3.620 50 30 HHEARM C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(F)c(F)c3)cc2[n-]c1=S ZINC000018016465 560766673 /nfs/dbraw/zinc/76/66/73/560766673.db2.gz IBJKNDDKTCFNGK-NSHDSACASA-N -1 0 401.438 3.640 50 30 HHEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(F)cc2)s1 ZINC000102609715 560818876 /nfs/dbraw/zinc/81/88/76/560818876.db2.gz NYTVSTYPDKNKNT-MNWMYKRDSA-N -1 0 417.443 3.618 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102723795 560821531 /nfs/dbraw/zinc/82/15/31/560821531.db2.gz KJXVAKWHONWXQG-IBOXJLQUSA-N -1 0 411.395 3.579 50 30 HHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102731430 560822467 /nfs/dbraw/zinc/82/24/67/560822467.db2.gz LRBZJLPVEJTTPP-YDJIHCHBSA-N -1 0 404.422 3.926 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102804216 560826827 /nfs/dbraw/zinc/82/68/27/560826827.db2.gz CYCORCAOOBAGCG-SELCWUDQSA-N -1 0 405.366 3.518 50 30 HHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccco2)cc1 ZINC000102874409 560830397 /nfs/dbraw/zinc/83/03/97/560830397.db2.gz DWVYQGZDSJPKGS-GROYHEBESA-N -1 0 410.451 3.988 50 30 HHEARM CC[C@H](CC#N)NC(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2)c(F)cc1C ZINC000225521642 568646698 /nfs/dbraw/zinc/64/66/98/568646698.db2.gz SZKAZJTVTKJDBT-CQSZACIVSA-N -1 0 404.467 3.749 50 30 HHEARM CCOc1cc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000096336515 568736810 /nfs/dbraw/zinc/73/68/10/568736810.db2.gz VNEPBDGULRAWKY-MRXNPFEDSA-N -1 0 412.423 3.623 50 30 HHEARM Cc1cc([O-])c(C[N@@H+]2CCCC[C@@H]2C(=O)[O-])c2c1C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000057312345 568826666 /nfs/dbraw/zinc/82/66/66/568826666.db2.gz OHYZKXLFYNKJRD-HPKGMJOESA-N -1 0 411.429 3.895 50 30 HHEARM CCOc1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccc(C(=O)[O-])c3)c2)cc1 ZINC000012560657 568858308 /nfs/dbraw/zinc/85/83/08/568858308.db2.gz PQWHHVDPBKYABE-UHFFFAOYSA-N -1 0 421.474 3.984 50 30 HHEARM COc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)c1[O-] ZINC000003208829 568861839 /nfs/dbraw/zinc/86/18/39/568861839.db2.gz CAJGERPQLFZDJY-AUWJEWJLSA-N -1 0 405.819 3.854 50 30 HHEARM C=CCNc1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])s1 ZINC000012778923 568956297 /nfs/dbraw/zinc/95/62/97/568956297.db2.gz HMZUNNUUMQDWDM-UHFFFAOYSA-N -1 0 419.315 3.872 50 30 HHEARM N#Cc1ccsc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000004270366 568956559 /nfs/dbraw/zinc/95/65/59/568956559.db2.gz LUSYSPFHPJQMNK-UHFFFAOYSA-N -1 0 401.444 3.812 50 30 HHEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)c(O)c(OC)c2)c1 ZINC000001478999 569000692 /nfs/dbraw/zinc/00/06/92/569000692.db2.gz PXFMAXXTWIDWCZ-RGVLZGJSSA-N -1 0 400.460 3.611 50 30 HHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)c1 ZINC000006160814 569015878 /nfs/dbraw/zinc/01/58/78/569015878.db2.gz BLWZVQBAXDSFQA-LJQANCHMSA-N -1 0 408.385 3.914 50 30 HHEARM COc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc(OC)cc2)cc1 ZINC000102036194 569027254 /nfs/dbraw/zinc/02/72/54/569027254.db2.gz GFOPAZVIYHUGCG-YYDJUVGSSA-N -1 0 400.438 3.923 50 30 HHEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccc2F)s1 ZINC000102585816 569040372 /nfs/dbraw/zinc/04/03/72/569040372.db2.gz XZDGKOBCFBYTTI-MNWMYKRDSA-N -1 0 417.443 3.618 50 30 HHEARM Cc1csc(C(C#N)=C([O-])COC(=O)CSc2nc3ccccc3s2)n1 ZINC000006606121 569071248 /nfs/dbraw/zinc/07/12/48/569071248.db2.gz LGBCFZJFLQTTGB-NSHDSACASA-N -1 0 403.510 3.573 50 30 HHEARM COc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000252596015 569296386 /nfs/dbraw/zinc/29/63/86/569296386.db2.gz CFMHHMOMTDFSBN-UHFFFAOYSA-N -1 0 415.409 3.822 50 30 HHEARM O=C([O-])c1cccc(N2C(=O)C[C@@H](c3ccc([N+](=O)[O-])cc3)C3=C2CCCC3=O)c1 ZINC000002255577 569326247 /nfs/dbraw/zinc/32/62/47/569326247.db2.gz VLKOKUJLKHSSJT-KRWDZBQOSA-N -1 0 406.394 3.821 50 30 HHEARM N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)NCC(=O)[O-] ZINC000002361450 569387162 /nfs/dbraw/zinc/38/71/62/569387162.db2.gz YODWGXJRYRIPJU-UHFFFAOYSA-N -1 0 403.463 3.580 50 30 HHEARM CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000009058999 571216954 /nfs/dbraw/zinc/21/69/54/571216954.db2.gz PDSBAMZVDLWTDZ-RHNCAKJLSA-N -1 0 417.874 3.628 50 30 HHEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(C)c(Br)c1 ZINC000009113147 571223682 /nfs/dbraw/zinc/22/36/82/571223682.db2.gz KLJRSSUSEUBRQG-CAPFRKAQSA-N -1 0 416.235 3.856 50 30 HHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)n1 ZINC000009591080 571271862 /nfs/dbraw/zinc/27/18/62/571271862.db2.gz CUTCJUSZYHJMLC-OAHLLOKOSA-N -1 0 423.450 3.639 50 30 HHEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)NC1=O ZINC000009763370 571284769 /nfs/dbraw/zinc/28/47/69/571284769.db2.gz VYHDKRKOEYVMFQ-XBUYPFFFSA-N -1 0 412.254 3.650 50 30 HHEARM C=CCCOc1cccc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[n-]2)c1 ZINC000034765885 518710740 /nfs/dbraw/zinc/71/07/40/518710740.db2.gz IVVDCKZHMQDXJE-UHFFFAOYSA-N -1 0 422.460 3.587 50 30 HHEARM CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)[O-])CC(=O)N2Cc2cccs2)cc1 ZINC000018115648 521462866 /nfs/dbraw/zinc/46/28/66/521462866.db2.gz WRAVGBXHOCAZCI-DNTCVELPSA-N -1 0 418.496 3.531 50 30 HHEARM CCn1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCOCC3)C2=O)c2ccccc21 ZINC000028182775 523307666 /nfs/dbraw/zinc/30/76/66/523307666.db2.gz ZBDQVKSQBBZJIX-XKZIYDEJSA-N -1 0 404.466 3.815 50 30 HHEARM O=C1N/C(=N\c2ccccc2)S/C1=C\c1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000033623353 527043256 /nfs/dbraw/zinc/04/32/56/527043256.db2.gz IMJONZJKNVNPHQ-QPEQYQDCSA-N -1 0 420.244 3.955 50 30 HHEARM C=CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000002501868 557352810 /nfs/dbraw/zinc/35/28/10/557352810.db2.gz NCHLKERMDMBWOV-KRWDZBQOSA-N -1 0 423.450 3.787 50 30 HHEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)c(OC)c2OC)c1 ZINC000006007343 557684117 /nfs/dbraw/zinc/68/41/17/557684117.db2.gz KVHRPKUCOMJNIH-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000009185670 557825390 /nfs/dbraw/zinc/82/53/90/557825390.db2.gz AAAGQEBLGOJLPU-INIZCTEOSA-N -1 0 411.395 3.736 50 30 HHEARM CCOC(=O)c1ccc(NN=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])cc1 ZINC000036470867 558800032 /nfs/dbraw/zinc/80/00/32/558800032.db2.gz AKZKTVITRNFOHY-GIJQJNRQSA-N -1 0 408.208 3.686 50 30 HHEARM Cc1cc(N=NCc2ccccc2)nc([N-]S(=O)(=O)c2ccccc2Cl)n1 ZINC000004817076 559115252 /nfs/dbraw/zinc/11/52/52/559115252.db2.gz RDSZSUMJMOBTIS-UDWIEESQSA-N -1 0 401.879 3.685 50 30 HHEARM O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 ZINC000101642922 559147475 /nfs/dbraw/zinc/14/74/75/559147475.db2.gz WREMEDARWKIYJK-ONGXEEELSA-N -1 0 416.268 3.979 50 30 biogenic,in-vitro HHEARM Cn1cc(S(=O)(=O)[N-]C(=O)c2cccc(F)c2Br)c2ccccc21 ZINC000328591048 559166394 /nfs/dbraw/zinc/16/63/94/559166394.db2.gz TYDOOKIOHPNCTH-UHFFFAOYSA-N -1 0 411.252 3.773 50 30 HHEARM CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2)s1 ZINC000100684309 559256242 /nfs/dbraw/zinc/25/62/42/559256242.db2.gz LUOWHAFXHGSPLV-WOJGMQOQSA-N -1 0 417.472 3.560 50 30 HHEARM CCc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[n-]1 ZINC000005238302 560548851 /nfs/dbraw/zinc/54/88/51/560548851.db2.gz PAWUSLVYQYSTCH-UHFFFAOYSA-N -1 0 404.495 3.910 50 30 HHEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102609718 560818830 /nfs/dbraw/zinc/81/88/30/560818830.db2.gz NYTVSTYPDKNKNT-REQDGWNSSA-N -1 0 417.443 3.618 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc(O)c2)no1 ZINC000102691058 560819915 /nfs/dbraw/zinc/81/99/15/560819915.db2.gz YECBFMGCQLHWBJ-SELCWUDQSA-N -1 0 410.813 3.968 50 30 HHEARM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000102714233 560823127 /nfs/dbraw/zinc/82/31/27/560823127.db2.gz CQXITBHANCOKGD-SELCWUDQSA-N -1 0 424.409 3.528 50 30 HHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccnc2)s1 ZINC000102741125 560823578 /nfs/dbraw/zinc/82/35/78/560823578.db2.gz KQTUULPGSMXBOG-SXWSKBOKSA-N -1 0 412.496 3.744 50 30 HHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@H]1c1ccc(F)cc1 ZINC000102737349 560824510 /nfs/dbraw/zinc/82/45/10/560824510.db2.gz HRNJKRPPRSWZOI-NHFXJNLRSA-N -1 0 422.387 3.995 50 30 HHEARM CCOc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)c1ccc(C)s1 ZINC000046928357 560879420 /nfs/dbraw/zinc/87/94/20/560879420.db2.gz QYWJQLFCPVHPAT-UHFFFAOYSA-N -1 0 404.307 3.911 50 30 HHEARM CCOC(=O)c1c2c(sc1N=Cc1c(C)[n-]n(-c3ccccc3)c1=O)CN(C)CC2 ZINC000012364046 568509759 /nfs/dbraw/zinc/50/97/59/568509759.db2.gz BHAVBJZWFVCQAV-FSJBWODESA-N -1 0 424.526 3.863 50 30 HHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/C=C/c1ccccc1)O2 ZINC000020519272 568625747 /nfs/dbraw/zinc/62/57/47/568625747.db2.gz BHDFABIBERBWCK-DDIODMMUSA-N -1 0 409.482 3.659 50 30 HHEARM Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(C)c1 ZINC000095543797 568635671 /nfs/dbraw/zinc/63/56/71/568635671.db2.gz SPPJIXZHOXYQBN-UHFFFAOYSA-N -1 0 413.528 3.924 50 30 HHEARM COc1ccccc1[C@H]1C(=C([O-])c2ccc(F)cc2)C(=O)C(=O)N1c1cc(C)on1 ZINC000005800523 568735601 /nfs/dbraw/zinc/73/56/01/568735601.db2.gz HZVSSRCYFQNUHP-IBGZPJMESA-N -1 0 408.385 3.914 50 30 HHEARM Cc1sc(NC=C2C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c(C#N)c1C ZINC000005818179 568819110 /nfs/dbraw/zinc/81/91/10/568819110.db2.gz ZMPKNTQOLMGRMS-SXGWCWSVSA-N -1 0 410.524 3.597 50 30 HHEARM O=C(Nc1ncc([N+](=O)[O-])s1)c1cc(Br)cc(Br)c1[O-] ZINC000004014201 568933623 /nfs/dbraw/zinc/93/36/23/568933623.db2.gz LKIXPOQOHPIKJE-UHFFFAOYSA-N -1 0 423.042 3.918 50 30 HHEARM C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC(=O)[O-])cc1)Nc1ccccc1-2 ZINC000002073788 569006938 /nfs/dbraw/zinc/00/69/38/569006938.db2.gz GDKFPKHRDITRTP-IBGZPJMESA-N -1 0 422.466 3.783 50 30 HHEARM O=C1c2ccc([O-])c(CN3CCOCC3)c2O/C1=C\c1ccc(Br)cc1 ZINC000002217471 569311571 /nfs/dbraw/zinc/31/15/71/569311571.db2.gz VIGUDAYCOVUKPB-WQRHYEAKSA-N -1 0 416.271 3.603 50 30 HHEARM COc1ccc2c(c1)O[C@@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C2[O-] ZINC000002269662 569326664 /nfs/dbraw/zinc/32/66/64/569326664.db2.gz SLOGGCBRACTSEU-SNVBAGLBSA-N -1 0 412.204 3.817 50 30 HHEARM CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(Cl)c1 ZINC000013423893 569413899 /nfs/dbraw/zinc/41/38/99/569413899.db2.gz KUOJRUSEVSFICE-GTOLFZDISA-N -1 0 417.874 3.628 50 30 HHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)o1 ZINC000008742372 571110550 /nfs/dbraw/zinc/11/05/50/571110550.db2.gz KQGBGRFPCDMIPA-QGZVFWFLSA-N -1 0 409.354 3.576 50 30 HHEARM N#Cc1c(=O)[n-]c(SCC(=O)N2CCCc3ccccc32)nc1-c1ccccc1 ZINC000000796575 132232948 /nfs/dbraw/zinc/23/29/48/132232948.db2.gz LOLFTDFVMJTAPD-UHFFFAOYSA-N -1 0 402.479 3.792 50 30 HHEARM COc1cc([C@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)cc([N+](=O)[O-])c1[O-] ZINC000018196861 522969955 /nfs/dbraw/zinc/96/99/55/522969955.db2.gz KFMJGHJYGBIGOI-IBGZPJMESA-N -1 0 410.382 3.602 50 30 HHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102715616 525212748 /nfs/dbraw/zinc/21/27/48/525212748.db2.gz YUOVKHXTWGUMPC-LFVOPCPISA-N -1 0 408.385 3.757 50 30 HHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000002899787 557770812 /nfs/dbraw/zinc/77/08/12/557770812.db2.gz DEIFEVBHWAIESX-QGOAFFKASA-N -1 0 406.438 3.625 50 30 HHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)cc(OCC)c1O ZINC000002982526 557777364 /nfs/dbraw/zinc/77/73/64/557777364.db2.gz HHVVELBZEUAWBK-SFQUDFHCSA-N -1 0 422.506 3.659 50 30 HHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000008744031 557804277 /nfs/dbraw/zinc/80/42/77/557804277.db2.gz AVWBETWPCOWMMH-QGZVFWFLSA-N -1 0 407.451 3.638 50 30 HHEARM O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009313355 557836331 /nfs/dbraw/zinc/83/63/31/557836331.db2.gz NKSKUIXVLOPIME-LJQANCHMSA-N -1 0 419.368 3.912 50 30 HHEARM COc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100532579 559136326 /nfs/dbraw/zinc/13/63/26/559136326.db2.gz VRJWATSYIFCBDG-FLFQWRMESA-N -1 0 415.409 3.822 50 30 HHEARM CCN1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100316668 559193931 /nfs/dbraw/zinc/19/39/31/559193931.db2.gz NCLFRUZVOROHQN-QDGHFPKDSA-N -1 0 410.451 3.795 50 30 HHEARM Cc1ccc(S(=O)(=O)Oc2cccc(C=NNc3ccc(C(=O)[O-])cc3)c2)cc1 ZINC000005186478 559290733 /nfs/dbraw/zinc/29/07/33/559290733.db2.gz GYHOPPAVSNRXHI-HYARGMPZSA-N -1 0 410.451 3.907 50 30 HHEARM Cc1ccc(-c2nc(SCC(=O)Nc3cc(C)ccc3C)[n-]c(=O)c2C#N)cc1 ZINC000005238297 560548831 /nfs/dbraw/zinc/54/88/31/560548831.db2.gz UUSRAZROTZBQAY-UHFFFAOYSA-N -1 0 404.495 3.965 50 30 HHEARM O=C([O-])c1ccccc1[C@@H]1c2c(=O)[nH][nH]c2NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000102048140 560806042 /nfs/dbraw/zinc/80/60/42/560806042.db2.gz OPNUWWFFIQLRIV-QFYYESIMSA-N -1 0 407.451 3.833 50 30 HHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)[C@H]1c1ccc(F)cc1 ZINC000102562547 560816407 /nfs/dbraw/zinc/81/64/07/560816407.db2.gz QLIXVNLINKPYKM-YDJIHCHBSA-N -1 0 413.445 3.681 50 30 HHEARM COc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102805617 560827112 /nfs/dbraw/zinc/82/71/12/560827112.db2.gz UAAPLPXSVDZZKP-WOOAAIBNSA-N -1 0 408.385 3.757 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102797298 560827960 /nfs/dbraw/zinc/82/79/60/560827960.db2.gz BMONJCCXMAHADJ-UYTDBDHRSA-N -1 0 413.405 3.751 50 30 HHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@@H]1c1cccc2ccccc21 ZINC000102881139 560833760 /nfs/dbraw/zinc/83/37/60/560833760.db2.gz YJPNRICLJFVOAX-MOBKVPTQSA-N -1 0 417.461 3.917 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc(NC(=O)c3ccccc3Cl)c2)C(=O)O1 ZINC000105639864 560876521 /nfs/dbraw/zinc/87/65/21/560876521.db2.gz KAJDUDQVSRLDSF-GDCKJWNLSA-N -1 0 409.825 3.821 50 30 HHEARM O=C([N-]S(=O)(=O)Cc1ccc(Cl)nc1)[C@@H]1CCCCN1Cc1ccccc1 ZINC000095461511 568620679 /nfs/dbraw/zinc/62/06/79/568620679.db2.gz PQGXSFDRGUKVLU-KRWDZBQOSA-N -1 0 407.923 3.576 50 30 HHEARM Cc1cc(S(=O)(=O)[N-]c2cc(C#N)c(Br)cn2)c(Cl)cc1F ZINC000095466344 568623985 /nfs/dbraw/zinc/62/39/85/568623985.db2.gz JLPCHGQQHPLMEO-UHFFFAOYSA-N -1 0 404.648 3.618 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000005800506 568735227 /nfs/dbraw/zinc/73/52/27/568735227.db2.gz BWNHKSMMODOHDZ-GOSISDBHSA-N -1 0 405.366 3.674 50 30 HHEARM C=CCN1C(=O)[N-]C(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O ZINC000001062388 568766568 /nfs/dbraw/zinc/76/65/68/568766568.db2.gz GSAVRXQYVUXVNR-UKTHLTGXSA-N -1 0 401.762 3.996 50 30 HHEARM Cn1cc(/N=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)c(C(=O)NCc2ccco2)n1 ZINC000002798073 568810493 /nfs/dbraw/zinc/81/04/93/568810493.db2.gz MGCVCPLXJUWOFU-FSJBWODESA-N -1 0 418.409 3.652 50 30 HHEARM COc1cc(Cl)c(C)cc1-n1cc(C(=O)c2cc(F)ccc2[O-])cc(C#N)c1=O ZINC000005863513 568826702 /nfs/dbraw/zinc/82/67/02/568826702.db2.gz CKKOHZOVSSTTTR-UHFFFAOYSA-N -1 0 412.804 3.755 50 30 HHEARM Cc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)[N-]C(=O)c1ccccc1 ZINC000005942685 568831395 /nfs/dbraw/zinc/83/13/95/568831395.db2.gz IKWHMNJLSPIZEX-UHFFFAOYSA-N -1 0 415.492 3.521 50 30 HHEARM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000003299600 568852664 /nfs/dbraw/zinc/85/26/64/568852664.db2.gz OCDXLPSBQBYVNH-UHFFFAOYSA-N -1 0 415.496 3.761 50 30 HHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1O ZINC000014011177 569001216 /nfs/dbraw/zinc/00/12/16/569001216.db2.gz FNVUBJLXJPVMJF-UYRXBGFRSA-N -1 0 420.465 3.748 50 30 HHEARM O=C([O-])CCC(=O)Nc1ccc(N=Cc2ccc(I)cc2)cc1 ZINC000252591375 569295622 /nfs/dbraw/zinc/29/56/22/569295622.db2.gz BASGYNMPWJATTK-UHFFFAOYSA-N -1 0 422.222 3.845 50 30 HHEARM CCOc1cc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)ccc1OCC(C)C ZINC000007779316 569309221 /nfs/dbraw/zinc/30/92/21/569309221.db2.gz TZIGJXCNRLPBSE-MRXNPFEDSA-N -1 0 416.499 3.918 50 30 HHEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000019790210 569429844 /nfs/dbraw/zinc/42/98/44/569429844.db2.gz SMSUXIQJIGEJTM-NRFANRHFSA-N -1 0 423.465 3.919 50 30 biogenic HHEARM COc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)ccc1OCC(=O)[O-] ZINC000008781003 571118882 /nfs/dbraw/zinc/11/88/82/571118882.db2.gz SMBOJKBAOBQNRG-CXUHLZMHSA-N -1 0 418.858 3.704 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(-c3ccccc3Br)o2)C(=O)O1 ZINC000048532153 968589658 /nfs/dbraw/zinc/58/96/58/968589658.db2.gz LNMWFKZZXLFXQY-XOWYPZSQSA-N -1 0 401.212 3.937 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc(NC(=O)c3ccc(Cl)cc3)c2)C(=O)O1 ZINC000105640086 969253383 /nfs/dbraw/zinc/25/33/83/969253383.db2.gz FPHXEUIUUNOJPY-KYRNDMNFSA-N -1 0 409.825 3.821 50 30 HHEARM O=C(C=Cc1ccc(N2CCCC2=O)cc1)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000040129658 526978733 /nfs/dbraw/zinc/97/87/33/526978733.db2.gz WMJABWPWHPGESJ-LFYBBSHMSA-N -1 0 404.875 3.825 50 30 HHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(OC)c(OC)c2)c(OC)c1 ZINC000001475984 557269844 /nfs/dbraw/zinc/26/98/44/557269844.db2.gz FIKXBHUNDSKEKX-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)[O-] ZINC000004124385 557517250 /nfs/dbraw/zinc/51/72/50/557517250.db2.gz OARDAWCTZZTODJ-UHFFFAOYSA-N -1 0 412.438 3.677 50 30 HHEARM CCCCN1C(=O)[C@H](CC(=O)NCC)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000004699881 557583487 /nfs/dbraw/zinc/58/34/87/557583487.db2.gz RLMKVECREWSIOY-ZCBJIMFGSA-N -1 0 418.346 3.957 50 30 HHEARM COc1cc(OC)c(OC)cc1C=Nn1c(=S)[n-]nc1-c1ccc(N(C)C)cc1 ZINC000005810141 557675698 /nfs/dbraw/zinc/67/56/98/557675698.db2.gz ILCSTIJABPRCFV-CIAFOILYSA-N -1 0 413.503 3.582 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccccc2F)s1 ZINC000006444681 557702718 /nfs/dbraw/zinc/70/27/18/557702718.db2.gz YWUAQNYCKXZSCD-INIZCTEOSA-N -1 0 413.405 3.908 50 30 HHEARM O=C(NC1CCCCCC1)c1ccc2c(c1)[n-]c(=S)n(C[C@@H]1CCCO1)c2=O ZINC000002970847 557775134 /nfs/dbraw/zinc/77/51/34/557775134.db2.gz SWEHSZRYUCCSCR-INIZCTEOSA-N -1 0 401.532 3.892 50 30 HHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000008744030 557804395 /nfs/dbraw/zinc/80/43/95/557804395.db2.gz AVWBETWPCOWMMH-KRWDZBQOSA-N -1 0 407.451 3.638 50 30 HHEARM CCc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000019848748 558295074 /nfs/dbraw/zinc/29/50/74/558295074.db2.gz MTTWXBNKOZKVOX-FQEVSTJZSA-N -1 0 411.429 3.831 50 30 HHEARM COc1cc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc(Cl)c1OC(C)C ZINC000013017153 558504234 /nfs/dbraw/zinc/50/42/34/558504234.db2.gz PKLSPGCQGJZGAJ-ZDUSSCGKSA-N -1 0 422.890 3.934 50 30 HHEARM O=[N+]([O-])c1ccc(C=NNc2nnc3c4cc(Br)ccc4nc-3[n-]2)cc1 ZINC000016511649 558795027 /nfs/dbraw/zinc/79/50/27/558795027.db2.gz OXQVHHVMVKEYOM-QGMBQPNBSA-N -1 0 412.207 3.623 50 30 HHEARM COc1ccc(Nc2nn3c(nc(-c4ccc(F)cc4)cc3C(=O)[O-])c2C#N)cc1 ZINC000014077385 559149284 /nfs/dbraw/zinc/14/92/84/559149284.db2.gz IJISITHXMUVYGD-UHFFFAOYSA-N -1 0 403.373 3.857 50 30 HHEARM O=C1Nc2ccc(Br)cc2C1=N[N-]c1ncnc2c3ccccc3oc21 ZINC000004837654 559166613 /nfs/dbraw/zinc/16/66/13/559166613.db2.gz BBLZRZUDUQDADF-UHFFFAOYSA-N -1 0 408.215 3.907 50 30 HHEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2cccc3ccccc32)nc1-c1ccco1 ZINC000005095257 559245010 /nfs/dbraw/zinc/24/50/10/559245010.db2.gz WSROSTUHZXAHQH-UHFFFAOYSA-N -1 0 402.435 3.786 50 30 HHEARM COc1cc(NC=C2C(=O)c3sccc3[C@H]2[N-]C(=O)C(F)(F)F)cc(OC)c1 ZINC000100914807 560762654 /nfs/dbraw/zinc/76/26/54/560762654.db2.gz PJHFPTJLXOIDLS-YLHGKKIISA-N -1 0 412.389 3.677 50 30 HHEARM O=c1[nH][nH]c2c1[C@H](c1cc([N+](=O)[O-])ccc1[O-])C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196311 560782501 /nfs/dbraw/zinc/78/25/01/560782501.db2.gz UWVVIVXQLCQOEY-XXFAHNHDSA-N -1 0 424.438 3.749 50 30 HHEARM O=c1c(N=Nc2ccc(O)cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000101399490 560794166 /nfs/dbraw/zinc/79/41/66/560794166.db2.gz VXEXWIIFKNCUSL-BSYVCWPDSA-N -1 0 401.382 3.519 50 30 HHEARM COC(=O)C1=C(Nc2ccccc2F)SC(=Cc2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000101728193 560800011 /nfs/dbraw/zinc/80/00/11/560800011.db2.gz FBBDEWCMRRZCCI-OQLLNIDSSA-N -1 0 416.386 3.593 50 30 HHEARM CCCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102705406 560820560 /nfs/dbraw/zinc/82/05/60/560820560.db2.gz DCTHGMQWFZTKNR-LFVOPCPISA-N -1 0 408.410 3.991 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102803545 560826539 /nfs/dbraw/zinc/82/65/39/560826539.db2.gz XUQKIIWNGGBCAT-SELCWUDQSA-N -1 0 423.356 3.657 50 30 HHEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccnc2)cc1 ZINC000102895146 560833192 /nfs/dbraw/zinc/83/31/92/560833192.db2.gz FUUJDXRFQCVNNQ-YDJIHCHBSA-N -1 0 419.437 3.793 50 30 HHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000102880785 560833792 /nfs/dbraw/zinc/83/37/92/560833792.db2.gz SVJUPIJFAMROJO-NHFXJNLRSA-N -1 0 411.429 3.892 50 30 HHEARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccc(F)cc3)c2=O)c(C#N)c1C ZINC000005717740 560844797 /nfs/dbraw/zinc/84/47/97/560844797.db2.gz LOJZNSHHXKXXMH-YBEGLDIGSA-N -1 0 412.446 3.963 50 30 HHEARM N#Cc1ccccc1N=Nc1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000006475900 569058519 /nfs/dbraw/zinc/05/85/19/569058519.db2.gz JIJDLJAFOIBJPZ-DAFNUICNSA-N -1 0 410.393 3.685 50 30 HHEARM Cc1noc(C)c1S(=O)(=O)[N-]C(=O)CN(Cc1ccccc1)Cc1ccccc1 ZINC000089532520 569069883 /nfs/dbraw/zinc/06/98/83/569069883.db2.gz WWFRGMDQCRQGFA-UHFFFAOYSA-N -1 0 413.499 3.639 50 30 HHEARM C#CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC ZINC000006878882 569165161 /nfs/dbraw/zinc/16/51/61/569165161.db2.gz QHZGPPZEALXLJT-POJNRUHKSA-N -1 0 422.462 3.639 50 30 HHEARM CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)SC1=Nc1cccc(F)c1 ZINC000252596321 569296550 /nfs/dbraw/zinc/29/65/50/569296550.db2.gz CIINWOTUKGZUTK-MRXNPFEDSA-N -1 0 415.446 3.504 50 30 HHEARM CN(C)c1nc(N=NCc2cc(Cl)ccc2O)nc(Nc2ccc(F)cc2)n1 ZINC000252611372 569300408 /nfs/dbraw/zinc/30/04/08/569300408.db2.gz IJHKUTVJYYIJQT-UHFFFAOYSA-N -1 0 401.833 3.625 50 30 HHEARM O=C([O-])c1ccc(N2C(=O)C[C@@H](c3ccc([N+](=O)[O-])cc3)C3=C2CCCC3=O)cc1 ZINC000002294637 569369372 /nfs/dbraw/zinc/36/93/72/569369372.db2.gz RDUXAKCDGXSEMM-KRWDZBQOSA-N -1 0 406.394 3.821 50 30 HHEARM CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253499793 569382145 /nfs/dbraw/zinc/38/21/45/569382145.db2.gz NMRMMCZURGCYED-HSWURXAXSA-N -1 0 403.519 3.727 50 30 biogenic HHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000013004949 569406500 /nfs/dbraw/zinc/40/65/00/569406500.db2.gz MUJZGEYLZGDXHP-OAQYLSRUSA-N -1 0 422.481 3.504 50 30 HHEARM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000008827566 571122533 /nfs/dbraw/zinc/12/25/33/571122533.db2.gz DDZRRCSDDCREHW-GOSISDBHSA-N -1 0 424.409 3.685 50 30 HHEARM COc1ccccc1NC(=O)[C@@H](C)Sc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[n-]1 ZINC000009042108 571215205 /nfs/dbraw/zinc/21/52/05/571215205.db2.gz SYKHCFXRZWACQP-CQSZACIVSA-N -1 0 420.494 3.745 50 30 HHEARM Cc1c(C#N)c(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)sc1C(=O)[O-] ZINC000009048748 571215829 /nfs/dbraw/zinc/21/58/29/571215829.db2.gz SHJDBJZTYMEFDQ-UHFFFAOYSA-N -1 0 420.446 3.875 50 30 HHEARM C=CCN1c2cc([N-]S(=O)(=O)c3ccccc3F)ccc2OCC(C)(C)C1=O ZINC000009171069 571233927 /nfs/dbraw/zinc/23/39/27/571233927.db2.gz NDVXIBRUOJWBOM-UHFFFAOYSA-N -1 0 404.463 3.564 50 30 HHEARM C=CCn1c(SCc2nc(=O)c3sccc3[n-]2)nc2sc(CC)cc2c1=O ZINC000009254454 571243143 /nfs/dbraw/zinc/24/31/43/571243143.db2.gz MSUKWRZRDZSNRE-UHFFFAOYSA-N -1 0 416.553 3.797 50 30 HHEARM CN(C)S(=O)(=O)c1ccc(Cl)c(C([O-])=C(C#N)c2nc3ccccc3s2)c1 ZINC000009282875 571244691 /nfs/dbraw/zinc/24/46/91/571244691.db2.gz FOYOMUULQVVCMK-ZDUSSCGKSA-N -1 0 419.915 3.690 50 30 HHEARM Cc1cc(=O)[n-]c(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1C#N ZINC000009713799 571281467 /nfs/dbraw/zinc/28/14/67/571281467.db2.gz DRGYKFUOCJXOLX-AWEZNQCLSA-N -1 0 424.551 3.663 50 30 HHEARM O=C([O-])[C@@](F)(N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F ZINC000100912124 571317809 /nfs/dbraw/zinc/31/78/09/571317809.db2.gz NSGRAEPMDQXOGI-UWTATZPHSA-N -1 0 409.073 3.706 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc(NC(=O)c3ccc(Cl)cc3)c2)C(=O)O1 ZINC000105640094 969253501 /nfs/dbraw/zinc/25/35/01/969253501.db2.gz FPHXEUIUUNOJPY-CSBXVMIQSA-N -1 0 409.825 3.821 50 30 HHEARM C=CCn1c(=O)c2ccc(C(=O)N[C@H](C)Cc3ccccc3Cl)cc2[n-]c1=S ZINC000040112081 519197311 /nfs/dbraw/zinc/19/73/11/519197311.db2.gz UDVFOVPNPLUOAO-CYBMUJFWSA-N -1 0 413.930 3.886 50 30 HHEARM CCc1nc2sc3c(c2c(=O)n1/N=C/c1cc(C)cc([N+](=O)[O-])c1[O-])CCCC3 ZINC000036186917 522538531 /nfs/dbraw/zinc/53/85/31/522538531.db2.gz PRJUCHHZZWWZQT-UFFVCSGVSA-N -1 0 412.471 3.704 50 30 HHEARM Cc1csc(C(C#N)=C([O-])COC(=O)COc2ccccc2Cc2ccccc2)n1 ZINC000009244714 526400745 /nfs/dbraw/zinc/40/07/45/526400745.db2.gz VESOIRFHQFPITG-IBGZPJMESA-N -1 0 420.490 3.841 50 30 HHEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1 ZINC000019904644 527590561 /nfs/dbraw/zinc/59/05/61/527590561.db2.gz LMAPSXZOBXTULV-QGZVFWFLSA-N -1 0 403.793 3.532 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2F)s1 ZINC000004427695 557554581 /nfs/dbraw/zinc/55/45/81/557554581.db2.gz MYOQEGNZTKUOQK-CQSZACIVSA-N -1 0 401.444 3.830 50 30 HHEARM O=c1c(N=Nc2ccc(F)cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000004578388 557569735 /nfs/dbraw/zinc/56/97/35/557569735.db2.gz GQJRAMQPVUEHOM-GFMRDNFCSA-N -1 0 403.373 3.953 50 30 HHEARM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000004694887 557582117 /nfs/dbraw/zinc/58/21/17/557582117.db2.gz RXCHOIAAGYZNDG-VBEHJTROSA-N -1 0 412.467 3.747 50 30 HHEARM CCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000013878676 558889755 /nfs/dbraw/zinc/88/97/55/558889755.db2.gz GSLTUPMFSAFFHF-UHFFFAOYSA-N -1 0 413.528 3.869 50 30 HHEARM COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3c[nH]c4ccccc34)cc2)nn1 ZINC000004732538 559033235 /nfs/dbraw/zinc/03/32/35/559033235.db2.gz UGAXVQOOBMCIFO-CIAFOILYSA-N -1 0 407.455 3.518 50 30 HHEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3ccco3)c(OC)c2)c1[O-] ZINC000102417376 559150252 /nfs/dbraw/zinc/15/02/52/559150252.db2.gz NQMCHVKQVWAKBV-SRZZPIQSSA-N -1 0 411.370 3.914 50 30 HHEARM C=CCOc1cc(N(CC)CC)ccc1/C=C1/C(=O)[N-]N(c2ccc(F)cc2)C1=O ZINC000004906142 559201772 /nfs/dbraw/zinc/20/17/72/559201772.db2.gz OSNDFIRFTHMCAY-ZHZULCJRSA-N -1 0 409.461 3.698 50 30 HHEARM COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000005139724 559251371 /nfs/dbraw/zinc/25/13/71/559251371.db2.gz RXCHOIAAGYZNDG-FHNWIRHTSA-N -1 0 412.467 3.747 50 30 HHEARM Cc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3ccc(F)cc3)[n-]c(=O)c2C#N)cc1 ZINC000005238317 560548840 /nfs/dbraw/zinc/54/88/40/560548840.db2.gz AOGKZYAWQRAIPD-ZDUSSCGKSA-N -1 0 408.458 3.875 50 30 HHEARM O=C([O-])c1ccc(NN=Cc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1 ZINC000005254328 560551998 /nfs/dbraw/zinc/55/19/98/560551998.db2.gz MXJMMCBXUOCHEE-LPYMAVHISA-N -1 0 414.414 3.738 50 30 HHEARM COc1ccc(OC)c(C([O-])=CC(=O)C(=O)Nc2ccc(Br)cc2)c1 ZINC000101355625 560792469 /nfs/dbraw/zinc/79/24/69/560792469.db2.gz KGXFSRSECTYHQH-YBEGLDIGSA-N -1 0 406.232 3.730 50 30 HHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccc(F)cc1 ZINC000102707432 560820803 /nfs/dbraw/zinc/82/08/03/560820803.db2.gz MOEPEFOXWFKUFT-GROYHEBESA-N -1 0 409.804 3.895 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102729158 560822124 /nfs/dbraw/zinc/82/21/24/560822124.db2.gz ZEOCEWCWBYHKAH-SELCWUDQSA-N -1 0 423.356 3.657 50 30 HHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccco2)s1 ZINC000102738952 560824778 /nfs/dbraw/zinc/82/47/78/560824778.db2.gz YDYPONREOIFQBR-REQDGWNSSA-N -1 0 401.469 3.942 50 30 HHEARM O=c1c(C=[NH+]Cc2ccc(F)cc2)c(C(F)(F)F)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000102778121 560825369 /nfs/dbraw/zinc/82/53/69/560825369.db2.gz QVKQJXASHZYPBE-RMORIDSASA-N -1 0 408.311 3.851 50 30 HHEARM COc1cc(C)ccc1OCC(=O)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000095352914 568601315 /nfs/dbraw/zinc/60/13/15/568601315.db2.gz NKSOHNHUTUMMEV-UHFFFAOYSA-N -1 0 420.306 3.552 50 30 HHEARM N#Cc1c2c(sc1NC=C1C(=O)[N-]C(=O)NC1=O)CCCCCCCCCC2 ZINC000005789245 568733452 /nfs/dbraw/zinc/73/34/52/568733452.db2.gz DBFMUHHJLSNVJT-UHFFFAOYSA-N -1 0 400.504 3.501 50 30 HHEARM CCOC(=O)c1sc([N-]C(=O)c2c(F)c(F)c(OC)c(F)c2F)c(C#N)c1C ZINC000001069400 568766289 /nfs/dbraw/zinc/76/62/89/568766289.db2.gz TXSWGZBEKNXQAK-UHFFFAOYSA-N -1 0 416.352 3.922 50 30 HHEARM C#CCOc1ccc(/C=C2/C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC ZINC000013895755 569000929 /nfs/dbraw/zinc/00/09/29/569000929.db2.gz MRDPIZOVVKSKGM-BOPFTXTBSA-N -1 0 410.857 3.521 50 30 HHEARM N#Cc1c(=O)[n-]c(SCC(=O)NCc2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000015859804 569015362 /nfs/dbraw/zinc/01/53/62/569015362.db2.gz QIYKDEVDIQUXAS-UHFFFAOYSA-N -1 0 410.886 3.783 50 30 HHEARM CCN(CC(=O)[N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1)c1ccccc1 ZINC000089960962 569270153 /nfs/dbraw/zinc/27/01/53/569270153.db2.gz LPHBNADFZVXHPX-UHFFFAOYSA-N -1 0 411.405 3.749 50 30 HHEARM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)CCCC2 ZINC000002235791 569321613 /nfs/dbraw/zinc/32/16/13/569321613.db2.gz HJMHNSKYNZLKEU-UHFFFAOYSA-N -1 0 422.528 3.827 50 30 HHEARM CN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1cccc(Cl)c1 ZINC000013423901 569413840 /nfs/dbraw/zinc/41/38/40/569413840.db2.gz KHAOTMYGMSJZTR-GTOLFZDISA-N -1 0 417.874 3.628 50 30 HHEARM CCCCCCCn1c(=O)[nH]c([O-])c([C@@H]2c3[nH]c4ccccc4c3CCN2CC)c1=O ZINC000070707638 569413851 /nfs/dbraw/zinc/41/38/51/569413851.db2.gz LKDINEARPUGDJG-OAQYLSRUSA-N -1 0 424.545 3.661 50 30 biogenic HHEARM CCOc1ccccc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000008654662 571098897 /nfs/dbraw/zinc/09/88/97/571098897.db2.gz RXCDPCNEXSCJHL-CQSZACIVSA-N -1 0 420.494 3.827 50 30 HHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008743708 571110829 /nfs/dbraw/zinc/11/08/29/571110829.db2.gz KXOZAMDAQLQRIB-IBGZPJMESA-N -1 0 408.385 3.914 50 30 HHEARM COc1ccc2[nH]c3c(nc([O-])n(/N=C/c4ccc(Cl)cc4Cl)c3=O)c2c1 ZINC000008914931 571150612 /nfs/dbraw/zinc/15/06/12/571150612.db2.gz VVLAZLBBKIKGJF-ODCIPOBUSA-N -1 0 403.225 3.781 50 30 HHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000009008533 571210108 /nfs/dbraw/zinc/21/01/08/571210108.db2.gz WMJUYQCSTNRIHQ-GHNGSUTGSA-N -1 0 417.820 3.766 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000009328871 571248349 /nfs/dbraw/zinc/24/83/49/571248349.db2.gz KSVNMRUNCKPWDR-LJQANCHMSA-N -1 0 419.393 3.983 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)O1 ZINC000048532137 968589712 /nfs/dbraw/zinc/58/97/12/968589712.db2.gz HCWSDUSNWPRFDB-POZKEBTKSA-N -1 0 401.212 3.937 50 30 HHEARM CCOc1cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)ccc1OCc1ccccc1 ZINC000103085737 969199540 /nfs/dbraw/zinc/19/95/40/969199540.db2.gz RDTZZIVGKAXDMT-NMXNWIABSA-N -1 0 406.434 3.893 50 30 HHEARM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc(N3CCOCC3)cc2)c1 ZINC000000711864 132231448 /nfs/dbraw/zinc/23/14/48/132231448.db2.gz CBEHOFVPOBZZMW-YBFXNURJSA-N -1 0 406.236 3.650 50 30 HHEARM Cc1cc(C)nc(N=C2NC(=O)C[C@H](C(=O)[O-])N2c2ccc(Cl)cc2Cl)n1 ZINC000001850673 132248139 /nfs/dbraw/zinc/24/81/39/132248139.db2.gz XDHRFERYYONUNR-CYBMUJFWSA-N -1 0 408.245 3.708 50 30 HHEARM CC(=O)N(c1ccc(C(=O)[O-])cc1)C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O ZINC000027548844 519472424 /nfs/dbraw/zinc/47/24/24/519472424.db2.gz BVJHGJKKWXFFSH-UHFFFAOYSA-N -1 0 418.449 3.514 50 30 HHEARM CCOC(=O)N=c1[n-]nc(SCC(=O)Nc2cccc(Br)c2)s1 ZINC000032891699 520390552 /nfs/dbraw/zinc/39/05/52/520390552.db2.gz QZQLAZAARJTTLL-UHFFFAOYSA-N -1 0 417.310 3.613 50 30 HHEARM O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000102927152 526955314 /nfs/dbraw/zinc/95/53/14/526955314.db2.gz SOZWOHFEKZTYPY-YDJIHCHBSA-N -1 0 406.388 3.982 50 30 HHEARM CCc1ccc(N2C(=O)C(=CNc3ccc(F)c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000004738577 557589790 /nfs/dbraw/zinc/58/97/90/557589790.db2.gz AAVLTLKCJGGYCE-GGPGUOJZSA-N -1 0 403.866 3.808 50 30 HHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2O)cc1 ZINC000005578660 557663031 /nfs/dbraw/zinc/66/30/31/557663031.db2.gz JVKLYNSQJNELIP-GIJQJNRQSA-N -1 0 405.277 3.967 50 30 HHEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)c(OC)c(OC)c2)c1 ZINC000005932603 557681413 /nfs/dbraw/zinc/68/14/13/557681413.db2.gz FSOJCXDHMCHLSD-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM Cc1nn2c([n-]1)nc(=O)c1c2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1 ZINC000013576357 558543584 /nfs/dbraw/zinc/54/35/84/558543584.db2.gz QYVJWBHZUYOTJE-FXAWDEMLSA-N -1 0 423.476 3.684 50 30 HHEARM CCOC(=O)c1csc(=NNC(=CC(=O)c2ccc(OC)cc2)C(F)(F)F)[n-]1 ZINC000004478103 558597089 /nfs/dbraw/zinc/59/70/89/558597089.db2.gz UQAQNSXGMAWMRQ-HMAPJEAMSA-N -1 0 415.393 3.932 50 30 HHEARM O=C1C(=N[N-]c2nnc3c4ccccc4[nH]c3n2)c2ccccc2N1Cc1ccccc1 ZINC000015776849 558752563 /nfs/dbraw/zinc/75/25/63/558752563.db2.gz ODTBWFUPHQEZJQ-HFTWOUSFSA-N -1 0 419.448 3.869 50 30 HHEARM O=C1Nc2ccccc2/C1=N/N=C/c1cc(Br)c([O-])c(Br)c1 ZINC000016524104 558795185 /nfs/dbraw/zinc/79/51/85/558795185.db2.gz WPUZOTSRLANZQW-CNHKJKLMSA-N -1 0 423.064 3.693 50 30 HHEARM O=C([O-])C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F ZINC000095676713 559087874 /nfs/dbraw/zinc/08/78/74/559087874.db2.gz GNQWOKPKDHCUSB-UHFFFAOYSA-N -1 0 412.054 3.605 50 30 HHEARM O=C(C=CNc1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccco1 ZINC000100478300 559135622 /nfs/dbraw/zinc/13/56/22/559135622.db2.gz GKABLOOACZWONX-VAWYXSNFSA-N -1 0 413.411 3.797 50 30 HHEARM COc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000018324105 560819928 /nfs/dbraw/zinc/81/99/28/560819928.db2.gz VRJWATSYIFCBDG-DARPEHSRSA-N -1 0 415.409 3.822 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102800583 560828569 /nfs/dbraw/zinc/82/85/69/560828569.db2.gz KYDIVMZZFKJDOO-LFVOPCPISA-N -1 0 419.393 3.826 50 30 HHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccco2)cc1 ZINC000102874411 560830389 /nfs/dbraw/zinc/83/03/89/560830389.db2.gz DWVYQGZDSJPKGS-HVESIFNPSA-N -1 0 410.451 3.988 50 30 HHEARM O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(O)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000102861520 560831946 /nfs/dbraw/zinc/83/19/46/560831946.db2.gz FPENCFHUSHYKOI-YDJIHCHBSA-N -1 0 404.397 3.548 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(F)cc2)s1 ZINC000102882929 560833954 /nfs/dbraw/zinc/83/39/54/560833954.db2.gz MFHKEVKFOKYECP-SXWSKBOKSA-N -1 0 401.444 3.673 50 30 HHEARM COc1ccc(Nc2n[nH]c([N-]S(=O)(=O)c3ccc(C(C)C)cc3)c2C#N)cc1 ZINC000095944014 568662786 /nfs/dbraw/zinc/66/27/86/568662786.db2.gz SDUJPPUJYCPJHX-UHFFFAOYSA-N -1 0 411.487 3.958 50 30 HHEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2c(OC)cc(OC)cc2OC)cc1 ZINC000005900385 568828768 /nfs/dbraw/zinc/82/87/68/568828768.db2.gz OXKRDJPLMPUXFV-CIAFOILYSA-N -1 0 414.487 3.914 50 30 HHEARM C=CCSc1nnc2c(n1)O[C@H](c1ccc([O-])c([N+](=O)[O-])c1)Nc1ccccc1-2 ZINC000012343943 568994723 /nfs/dbraw/zinc/99/47/23/568994723.db2.gz PQNBKZNBWRDGOQ-QGZVFWFLSA-N -1 0 409.427 3.934 50 30 HHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)cc(OCC)c1O ZINC000014011183 569001205 /nfs/dbraw/zinc/00/12/05/569001205.db2.gz WQHNERUPMMQEMA-PDGQHHTCSA-N -1 0 420.465 3.803 50 30 HHEARM N#Cc1c2c(sc1N1C(=O)C[C@@H](Sc3ccccc3C(=O)[O-])C1=O)CCCC2 ZINC000001793020 569053197 /nfs/dbraw/zinc/05/31/97/569053197.db2.gz IQZYBWBKTMTKHW-MRXNPFEDSA-N -1 0 412.492 3.621 50 30 HHEARM CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCCC(=O)[O-])cc2)cc1 ZINC000013362059 569255327 /nfs/dbraw/zinc/25/53/27/569255327.db2.gz ONRHIVYMAVKXBZ-AWNIVKPZSA-N -1 0 415.511 3.633 50 30 HHEARM COc1cccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)c1 ZINC000252460002 569286630 /nfs/dbraw/zinc/28/66/30/569286630.db2.gz ATZSSNGNEOYZJZ-UHFFFAOYSA-N -1 0 415.409 3.822 50 30 HHEARM COc1ccc2c(c1)O[C@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C2[O-] ZINC000002269663 569326608 /nfs/dbraw/zinc/32/66/08/569326608.db2.gz SLOGGCBRACTSEU-JTQLQIEISA-N -1 0 412.204 3.817 50 30 HHEARM O=C(C=Cc1cc(Cl)c2c(c1)OCCO2)[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000084350959 969037808 /nfs/dbraw/zinc/03/78/08/969037808.db2.gz ZZEGMHMLOANGLC-DAFODLJHSA-N -1 0 415.801 3.748 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)C(=O)O1 ZINC000229664050 970132267 /nfs/dbraw/zinc/13/22/67/970132267.db2.gz JBGJDJZKSQNMJN-UYCDMLEZSA-N -1 0 422.277 3.787 50 30 HHEARM C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1OC ZINC000027570267 518321873 /nfs/dbraw/zinc/32/18/73/518321873.db2.gz CNXMEUZFQWUKLZ-YBEGLDIGSA-N -1 0 424.840 3.865 50 30 HHEARM CCOc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(CC)CC3)C2=O)cc1 ZINC000023078079 520850165 /nfs/dbraw/zinc/85/01/65/520850165.db2.gz IMHWYNPSRPBFAH-JCMHNJIXSA-N -1 0 408.498 3.545 50 30 HHEARM CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000022135353 521267370 /nfs/dbraw/zinc/26/73/70/521267370.db2.gz ZGTQLTSVTUQRRV-FQEVSTJZSA-N -1 0 409.438 3.528 50 30 HHEARM O=C([O-])c1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1 ZINC000036575937 526387057 /nfs/dbraw/zinc/38/70/57/526387057.db2.gz JTXNYWFXDQMJIR-CLCOLTQESA-N -1 0 410.389 3.982 50 30 HHEARM O=c1[nH]c2ccc(/N=C/c3cc(Br)cc(Br)c3[O-])cc2[nH]1 ZINC000001445301 557266060 /nfs/dbraw/zinc/26/60/60/557266060.db2.gz YMLXBLPLTAZQBK-UBKPWBPPSA-N -1 0 411.053 3.837 50 30 HHEARM CCCCN1C(=O)[C@@H](CC(=O)NCC)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000004699882 557583445 /nfs/dbraw/zinc/58/34/45/557583445.db2.gz RLMKVECREWSIOY-PWNVGIJBSA-N -1 0 418.346 3.957 50 30 HHEARM CCC1=Nc2ccccc2[N-]C(=NC(=O)CN2CCN(C)CC2)[C@@H]1c1ccccc1 ZINC000020018800 558320794 /nfs/dbraw/zinc/32/07/94/558320794.db2.gz RRPDXQKKCRKRJE-HSZRJFAPSA-N -1 0 403.530 3.551 50 30 HHEARM O=C(OCc1ccccc1Cl)c1ccc(-c2ccc(CN=Nc3nnn[n-]3)o2)cc1 ZINC000023017531 558530480 /nfs/dbraw/zinc/53/04/80/558530480.db2.gz SMLCCHOLAXIBAR-SSDVNMTOSA-N -1 0 422.832 3.916 50 30 HHEARM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 ZINC000101642927 559147474 /nfs/dbraw/zinc/14/74/74/559147474.db2.gz WREMEDARWKIYJK-MWLCHTKSSA-N -1 0 416.268 3.979 50 30 biogenic,in-vitro HHEARM COc1ccc(Br)cc1/C=C1\Oc2cc(OCC(=O)[O-])ccc2C1=O ZINC000005269686 560560319 /nfs/dbraw/zinc/56/03/19/560560319.db2.gz RUMZIPIEUHZYJY-APSNUPSMSA-N -1 0 405.200 3.537 50 30 HHEARM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000002821561 560732356 /nfs/dbraw/zinc/73/23/56/560732356.db2.gz KXPDTKVGYHQMPG-NTEUORMPSA-N -1 0 415.232 3.672 50 30 HHEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccccc3)C2)c(=O)[nH]c1=O ZINC000101239082 560789493 /nfs/dbraw/zinc/78/94/93/560789493.db2.gz ZAVKPCSDWOKQFP-SFHVURJKSA-N -1 0 405.479 3.786 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccccc2F)s1 ZINC000102435361 560811154 /nfs/dbraw/zinc/81/11/54/560811154.db2.gz AMFZJCHVEXGWJT-IBOXJLQUSA-N -1 0 413.405 3.751 50 30 HHEARM O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(O)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102533739 560813690 /nfs/dbraw/zinc/81/36/90/560813690.db2.gz UXPDKWNZCWKJFM-ISYIFQNYSA-N -1 0 413.857 3.646 50 30 HHEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102522032 560815909 /nfs/dbraw/zinc/81/59/09/560815909.db2.gz DAUHGSJLVROKBF-WOOAAIBNSA-N -1 0 419.368 3.755 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102692055 560819922 /nfs/dbraw/zinc/81/99/22/560819922.db2.gz JGRVUHXABSTZSO-GHNGSUTGSA-N -1 0 405.366 3.518 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc(O)c2)no1 ZINC000102691064 560819946 /nfs/dbraw/zinc/81/99/46/560819946.db2.gz YECBFMGCQLHWBJ-GHNGSUTGSA-N -1 0 410.813 3.968 50 30 HHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102705350 560820488 /nfs/dbraw/zinc/82/04/88/560820488.db2.gz UECHIQOSCJGEKX-LFVOPCPISA-N -1 0 408.385 3.757 50 30 HHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102800565 560828529 /nfs/dbraw/zinc/82/85/29/560828529.db2.gz PIKCFJVHRQRYPM-WOOAAIBNSA-N -1 0 424.409 3.528 50 30 HHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000102858324 560831145 /nfs/dbraw/zinc/83/11/45/560831145.db2.gz ISUVXSVYKRFPIY-GROYHEBESA-N -1 0 416.271 3.517 50 30 HHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000102858376 560831151 /nfs/dbraw/zinc/83/11/51/560831151.db2.gz DYTQUMPQKXTWAN-YDJIHCHBSA-N -1 0 411.429 3.892 50 30 HHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000102880787 560833759 /nfs/dbraw/zinc/83/37/59/560833759.db2.gz SVJUPIJFAMROJO-YDJIHCHBSA-N -1 0 411.429 3.892 50 30 HHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1 ZINC000102934629 560835724 /nfs/dbraw/zinc/83/57/24/560835724.db2.gz RNGUDDNYBYBHKN-LFVOPCPISA-N -1 0 408.385 3.757 50 30 HHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000104181131 560849391 /nfs/dbraw/zinc/84/93/91/560849391.db2.gz WUVSCAHVDFRUSF-GROYHEBESA-N -1 0 410.426 3.917 50 30 HHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000002908228 568509980 /nfs/dbraw/zinc/50/99/80/568509980.db2.gz BTYMICVOIFACAE-LFIBNONCSA-N -1 0 412.829 3.580 50 30 HHEARM CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000020029440 568586513 /nfs/dbraw/zinc/58/65/13/568586513.db2.gz BPWZHFAPXHXPFW-OAQYLSRUSA-N -1 0 423.465 3.837 50 30 HHEARM CC[C@@H](CC#N)NC(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2)c(F)cc1C ZINC000225521673 568646605 /nfs/dbraw/zinc/64/66/05/568646605.db2.gz SZKAZJTVTKJDBT-AWEZNQCLSA-N -1 0 404.467 3.749 50 30 HHEARM CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000002879040 568813947 /nfs/dbraw/zinc/81/39/47/568813947.db2.gz GGJKENJYMWXPFZ-UHFFFAOYSA-N -1 0 404.451 3.654 50 30 HHEARM COc1ccc(O[C@H](C)C(=O)[N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000084001681 568932722 /nfs/dbraw/zinc/93/27/22/568932722.db2.gz IGIHLTUAEDUKRF-SECBINFHSA-N -1 0 420.306 3.632 50 30 HHEARM C=CCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3cccs3)C2)c(=O)[nH]c1=O ZINC000015670687 568961757 /nfs/dbraw/zinc/96/17/57/568961757.db2.gz ISMHKEPOGRVRFQ-INIZCTEOSA-N -1 0 411.508 3.848 50 30 HHEARM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)cc1OC ZINC000015769234 568997389 /nfs/dbraw/zinc/99/73/89/568997389.db2.gz NYVHDKHTZJTZHU-DHDCSXOGSA-N -1 0 402.809 3.514 50 30 HHEARM C=CCn1c(SCc2cccc(C(=O)[O-])c2)nnc1[C@@H]1COc2ccccc2O1 ZINC000013061944 568998070 /nfs/dbraw/zinc/99/80/70/568998070.db2.gz ILAYLQBLHPOPCM-SFHVURJKSA-N -1 0 409.467 3.967 50 30 HHEARM C=CCN1C(=O)[N-]C(=O)C(=Cc2cc(Br)c(OCC)c(OCC)c2)C1=O ZINC000017045692 569016943 /nfs/dbraw/zinc/01/69/43/569016943.db2.gz RSGGXPWXUHSQQG-WQLSENKSSA-N -1 0 423.263 3.735 50 30 HHEARM Cc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(C(=O)[O-])c3)CC(=O)N2C)cc1C ZINC000002220990 569312918 /nfs/dbraw/zinc/31/29/18/569312918.db2.gz FIANHFIJIWCTLN-JHGXHUTESA-N -1 0 411.483 3.592 50 30 HHEARM CC(C)c1ccc(C=NN[C@H]2NC(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)S2)cc1 ZINC000252644073 569318933 /nfs/dbraw/zinc/31/89/33/569318933.db2.gz ZYPQPOKZCRAFFL-MIUJOZRMSA-N -1 0 412.471 3.535 50 30 HHEARM Cc1cc(C)nc(N=C([N-]C(=O)C(F)(F)F)Nc2ccc(Br)cc2)n1 ZINC000002296151 569369720 /nfs/dbraw/zinc/36/97/20/569369720.db2.gz OSBYAYHTECXFNK-UHFFFAOYSA-N -1 0 416.201 3.634 50 30 HHEARM CCOC(=O)N1CCC(N=Nc2c(Cl)c(Cl)nc(C(=O)[O-])c2Cl)CC1 ZINC000007985390 520923542 /nfs/dbraw/zinc/92/35/42/520923542.db2.gz WSRGHTMCXHDLHB-UHFFFAOYSA-N -1 0 409.657 3.760 50 30 HHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cn(C)c4ccccc24)O3)CC1 ZINC000032501347 521688164 /nfs/dbraw/zinc/68/81/64/521688164.db2.gz MKKUYWVNQPLTQE-UCQKPKSFSA-N -1 0 417.509 3.638 50 30 HHEARM CCn1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(C)CC3)C2=O)c2ccccc21 ZINC000028182777 523307416 /nfs/dbraw/zinc/30/74/16/523307416.db2.gz BLAXCJVKIWJQCM-UCQKPKSFSA-N -1 0 417.509 3.730 50 30 HHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cc3ccccc3o1)O2 ZINC000020650234 523718181 /nfs/dbraw/zinc/71/81/81/523718181.db2.gz MMGGDZRDAJGORA-HYARGMPZSA-N -1 0 423.465 3.849 50 30 HHEARM Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])S2)c1 ZINC000032916761 524360614 /nfs/dbraw/zinc/36/06/14/524360614.db2.gz VOYVRBLQRGXMLV-VIZOYTHASA-N -1 0 414.399 3.717 50 30 HHEARM Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])S2)c1 ZINC000009311181 557836111 /nfs/dbraw/zinc/83/61/11/557836111.db2.gz VOYVRBLQRGXMLV-CHHVJCJISA-N -1 0 414.399 3.717 50 30 HHEARM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000013569419 558541519 /nfs/dbraw/zinc/54/15/19/558541519.db2.gz KNQNBTKCFOKCID-HNNXBMFYSA-N -1 0 413.480 3.700 50 30 HHEARM Cc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2C)cc1C ZINC000013661150 558559782 /nfs/dbraw/zinc/55/97/82/558559782.db2.gz TXLADILENRKEAD-JHGXHUTESA-N -1 0 411.483 3.592 50 30 HHEARM CCCCN1C(=O)C[C@H](C(=O)NCC)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000004615588 558860188 /nfs/dbraw/zinc/86/01/88/558860188.db2.gz ZXPIANRZVMWLMH-PWNVGIJBSA-N -1 0 418.346 3.957 50 30 HHEARM COc1ccc(/N=C2\S/C(=C/c3cn(CC(=O)[O-])c4ccccc34)C(=O)N2C)cc1 ZINC000059220238 558932471 /nfs/dbraw/zinc/93/24/71/558932471.db2.gz YOBTYTTUXUCLTN-AUEHGNIOSA-N -1 0 421.478 3.968 50 30 HHEARM Cc1ccc(-c2nc(SCC(=O)Nc3ccc(C)c(C)c3)[n-]c(=O)c2C#N)cc1 ZINC000005238306 560548796 /nfs/dbraw/zinc/54/87/96/560548796.db2.gz AENNBOOJKOQDJH-UHFFFAOYSA-N -1 0 404.495 3.965 50 30 HHEARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)CCNC(C)=O)ccc1C ZINC000005652615 560637055 /nfs/dbraw/zinc/63/70/55/560637055.db2.gz JKTRGUOAHUGOEH-UHFFFAOYSA-N -1 0 405.476 3.759 50 30 HHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC ZINC000002961648 560732492 /nfs/dbraw/zinc/73/24/92/560732492.db2.gz JWTYGDGNVZMOOL-CPNJWEJPSA-N -1 0 420.465 3.933 50 30 HHEARM CCCCc1c(C)nc2[nH]c(N(Cc3ccc(C#N)cc3)C(=O)CC(C)C)nn2c1=O ZINC000101878769 560804295 /nfs/dbraw/zinc/80/42/95/560804295.db2.gz JZKFQHWUNYDNDZ-UHFFFAOYSA-N -1 0 420.517 3.520 50 30 HHEARM COc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102805612 560827183 /nfs/dbraw/zinc/82/71/83/560827183.db2.gz UAAPLPXSVDZZKP-LFVOPCPISA-N -1 0 408.385 3.757 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102800600 560828499 /nfs/dbraw/zinc/82/84/99/560828499.db2.gz WHWOMRBEXZZHEP-LFVOPCPISA-N -1 0 419.393 3.826 50 30 HHEARM O=C1C(=O)N(c2nncs2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1cccs1 ZINC000102800525 560828519 /nfs/dbraw/zinc/82/85/19/560828519.db2.gz OLOHCOANCCXIBT-REQDGWNSSA-N -1 0 403.872 3.879 50 30 HHEARM O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2cccc(O)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102861311 560831825 /nfs/dbraw/zinc/83/18/25/560831825.db2.gz VDYSLVIVRNCNHD-BCTIHFFESA-N -1 0 413.857 3.646 50 30 HHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000102929766 560835863 /nfs/dbraw/zinc/83/58/63/560835863.db2.gz OUTJLZZGODSGGG-IBOXJLQUSA-N -1 0 407.407 3.678 50 30 HHEARM C=CCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N\c1nnc(CC)s1 ZINC000103604351 560843545 /nfs/dbraw/zinc/84/35/45/560843545.db2.gz SCTFJLUEONMVJT-JORZPGEESA-N -1 0 400.485 3.589 50 30 HHEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1OCC ZINC000002899416 568509465 /nfs/dbraw/zinc/50/94/65/568509465.db2.gz PLZDZTUIRQTJFI-QGOAFFKASA-N -1 0 406.438 3.625 50 30 HHEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2c(OC)cc(OC)cc2OC)c1 ZINC000006007336 568835131 /nfs/dbraw/zinc/83/51/31/568835131.db2.gz PKSUSHSHPNQKQF-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM Cc1cccc(-n2cc(C(=O)c3cc(Br)ccc3[O-])cc(C#N)c2=O)c1 ZINC000003250994 568867950 /nfs/dbraw/zinc/86/79/50/568867950.db2.gz YMQFIIMKXKJKHI-UHFFFAOYSA-N -1 0 409.239 3.717 50 30 HHEARM COc1ccc(O[C@@H](C)C(=O)[N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000084001680 568932762 /nfs/dbraw/zinc/93/27/62/568932762.db2.gz IGIHLTUAEDUKRF-VIFPVBQESA-N -1 0 420.306 3.632 50 30 HHEARM C=CCSc1nnc2c(n1)O[C@H](c1ccccc1OCC(=O)[O-])Nc1ccccc1-2 ZINC000003640171 568963159 /nfs/dbraw/zinc/96/31/59/568963159.db2.gz MLVAEZJRRPVSLX-LJQANCHMSA-N -1 0 422.466 3.783 50 30 HHEARM C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1OCC(=O)[O-])Nc1ccccc1-2 ZINC000003640173 568963176 /nfs/dbraw/zinc/96/31/76/568963176.db2.gz MLVAEZJRRPVSLX-IBGZPJMESA-N -1 0 422.466 3.783 50 30 HHEARM COc1cc(C=Nn2c(=O)c(C)n[n-]c2=S)ccc1OCc1ccc(Cl)cc1 ZINC000008228526 568983324 /nfs/dbraw/zinc/98/33/24/568983324.db2.gz FUJIKFGGSLFKRA-UFFVCSGVSA-N -1 0 416.890 3.733 50 30 HHEARM CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000015831959 569012442 /nfs/dbraw/zinc/01/24/42/569012442.db2.gz BJSSYGSNYJDREC-UHFFFAOYSA-N -1 0 406.467 3.850 50 30 HHEARM COc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2C#N)c(Br)c1 ZINC000225465315 569399000 /nfs/dbraw/zinc/39/90/00/569399000.db2.gz QJCKDESYABFTHP-UHFFFAOYSA-N -1 0 401.669 3.784 50 30 HHEARM CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(Cl)c1 ZINC000013423892 569413841 /nfs/dbraw/zinc/41/38/41/569413841.db2.gz KUOJRUSEVSFICE-RHNCAKJLSA-N -1 0 417.874 3.628 50 30 HHEARM COc1ccc(-c2nc(NCc3ccccc3Cn3cccn3)[n-]c(=O)c2C#N)cc1 ZINC000040130029 571182045 /nfs/dbraw/zinc/18/20/45/571182045.db2.gz GKEVKTFELDBZQH-UHFFFAOYSA-N -1 0 412.453 3.586 50 30 HHEARM O=C([O-])c1ccc(NS(=O)(=O)c2ccc(C(=O)/C=C/c3cccc(O)c3)cc2)cc1 ZINC000013362281 962391104 /nfs/dbraw/zinc/39/11/04/962391104.db2.gz IUTUMVHAYQIDMV-YIXHJXPBSA-N -1 0 423.446 3.787 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2csc(-c3cccc(Br)c3)n2)C(=O)O1 ZINC000105640418 969253655 /nfs/dbraw/zinc/25/36/55/969253655.db2.gz CEFQDRBCOCHGJL-OGZRUICASA-N -1 0 418.268 3.801 50 30 HHEARM C=CCOc1cccc(-c2nnc(CCC(=O)N[C@@H](C)c3ccccc3)c(=O)[n-]2)c1 ZINC000034764657 519051576 /nfs/dbraw/zinc/05/15/76/519051576.db2.gz RUNWFYGHDNPBNA-INIZCTEOSA-N -1 0 404.470 3.619 50 30 HHEARM C=CCS(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(F)cc2Cl)c1 ZINC000032754933 519076416 /nfs/dbraw/zinc/07/64/16/519076416.db2.gz SBLVIPAXCJGVGA-UHFFFAOYSA-N -1 0 403.884 3.548 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000008915071 525049093 /nfs/dbraw/zinc/04/90/93/525049093.db2.gz QSECRTBLUCSPOD-GOSISDBHSA-N -1 0 423.356 3.813 50 30 HHEARM C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc([O-])c2CN2CCOCC2)C1=O ZINC000020612297 525064669 /nfs/dbraw/zinc/06/46/69/525064669.db2.gz HCSDQQCLUORIMG-VUZLNAKASA-N -1 0 405.450 3.548 50 30 biogenic HHEARM Cc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccs3)cc2)nc(C)n1 ZINC000002916794 557426626 /nfs/dbraw/zinc/42/66/26/557426626.db2.gz AHESHJXRFQMVJJ-MDZDMXLPSA-N -1 0 414.512 3.764 50 30 HHEARM COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1 ZINC000004952165 557616591 /nfs/dbraw/zinc/61/65/91/557616591.db2.gz JVULAGQHNUFERG-OAQYLSRUSA-N -1 0 423.465 3.919 50 30 HHEARM O=C([O-])COc1ccc(Br)cc1C=NNc1cccc2cccnc21 ZINC000005008844 557624944 /nfs/dbraw/zinc/62/49/44/557624944.db2.gz BSYBZDOJJOFUQO-UFFVCSGVSA-N -1 0 400.232 3.907 50 30 HHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000019944040 558314519 /nfs/dbraw/zinc/31/45/19/558314519.db2.gz IXFBHOWMXIPHFE-GOSISDBHSA-N -1 0 417.820 3.922 50 30 HHEARM CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019227911 558852999 /nfs/dbraw/zinc/85/29/99/558852999.db2.gz VBMIRVIKRPHTOE-LJQANCHMSA-N -1 0 414.458 3.856 50 30 HHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nn1c(C)nc2sc3c(c2c1=O)CCCC3 ZINC000095920196 559089005 /nfs/dbraw/zinc/08/90/05/559089005.db2.gz LWJYKHQEFQBHHU-FSJBWODESA-N -1 0 419.510 3.727 50 30 HHEARM N#Cc1c(=O)[n-]c(SCC(=O)OCCCc2ccccc2)nc1-c1ccccc1 ZINC000005238253 560548679 /nfs/dbraw/zinc/54/86/79/560548679.db2.gz IUMWQGXTKKLWQP-UHFFFAOYSA-N -1 0 405.479 3.577 50 30 HHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1Sc1nc(N)c(C#N)c(-c2ccccc2)c1C#N ZINC000018140220 560779666 /nfs/dbraw/zinc/77/96/66/560779666.db2.gz MFXFRAVWCWTNCD-FQEVSTJZSA-N -1 0 424.489 3.958 50 30 HHEARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccc(F)cc3)c2=O)c(C#N)c1C ZINC000101114094 560786805 /nfs/dbraw/zinc/78/68/05/560786805.db2.gz LOJZNSHHXKXXMH-MHWRWJLKSA-N -1 0 412.446 3.963 50 30 HHEARM C=CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000101294474 560791087 /nfs/dbraw/zinc/79/10/87/560791087.db2.gz WRPFQGSOTPIECU-WOOAAIBNSA-N -1 0 406.394 3.767 50 30 HHEARM O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc(O)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102533729 560813554 /nfs/dbraw/zinc/81/35/54/560813554.db2.gz UXPDKWNZCWKJFM-FPUHYBSFSA-N -1 0 413.857 3.646 50 30 HHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102562539 560816429 /nfs/dbraw/zinc/81/64/29/560816429.db2.gz QLIXVNLINKPYKM-NHFXJNLRSA-N -1 0 413.445 3.681 50 30 HHEARM COc1ccccc1[C@H]1C(=C([O-])c2ccc(F)cc2)C(=O)C(=O)N1c1cc(C)on1 ZINC000102803293 560826493 /nfs/dbraw/zinc/82/64/93/560826493.db2.gz ULTNIFOBIKJRJD-WOOAAIBNSA-N -1 0 408.385 3.757 50 30 HHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000102929764 560835940 /nfs/dbraw/zinc/83/59/40/560835940.db2.gz OUTJLZZGODSGGG-UYTDBDHRSA-N -1 0 407.407 3.678 50 30 HHEARM C#CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 ZINC000002988458 568613096 /nfs/dbraw/zinc/61/30/96/568613096.db2.gz NBXJEMKRAMUHKE-GDNBJRDFSA-N -1 0 415.232 3.672 50 30 HHEARM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccccc1OC ZINC000013344722 568999208 /nfs/dbraw/zinc/99/92/08/568999208.db2.gz SDPAPOILABFASR-UHFFFAOYSA-N -1 0 424.482 3.569 50 30 HHEARM C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3OC(F)F)cc2[n-]c1=S ZINC000012826327 569009327 /nfs/dbraw/zinc/00/93/27/569009327.db2.gz KOXDCVBNWMRJHJ-UHFFFAOYSA-N -1 0 417.437 3.776 50 30 HHEARM CCc1ccc(-n2cc(C(=O)c3cc(Br)ccc3[O-])cc(C#N)c2=O)cc1 ZINC000016035409 569027848 /nfs/dbraw/zinc/02/78/48/569027848.db2.gz HCHXGBZPUSCAGM-UHFFFAOYSA-N -1 0 423.266 3.971 50 30 HHEARM N#Cc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000252637608 569317367 /nfs/dbraw/zinc/31/73/67/569317367.db2.gz XUJKKAPSEJATCJ-UHFFFAOYSA-N -1 0 410.393 3.685 50 30 HHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCCCCC1 ZINC000252695124 569320275 /nfs/dbraw/zinc/32/02/75/569320275.db2.gz VHTMGHNBFJMJOI-UHFFFAOYSA-N -1 0 403.486 3.893 50 30 HHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)o1 ZINC000013003383 569406503 /nfs/dbraw/zinc/40/65/03/569406503.db2.gz KQGBGRFPCDMIPA-KRWDZBQOSA-N -1 0 409.354 3.576 50 30 HHEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000019348007 569420169 /nfs/dbraw/zinc/42/01/69/569420169.db2.gz CHFXGVQIMBWUMV-KRWDZBQOSA-N -1 0 403.793 3.532 50 30 HHEARM COc1ccccc1NC(=O)[C@H](C)Sc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[n-]1 ZINC000009042107 571215229 /nfs/dbraw/zinc/21/52/29/571215229.db2.gz SYKHCFXRZWACQP-AWEZNQCLSA-N -1 0 420.494 3.745 50 30 HHEARM C#CCOc1c(Cl)cc(/C=C/C(=O)c2ccc(OCC(=O)[O-])cc2)cc1OC ZINC000013357444 962390223 /nfs/dbraw/zinc/39/02/23/962390223.db2.gz VIOOYBLEYKIBLT-RUDMXATFSA-N -1 0 400.814 3.720 50 30 HHEARM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)C(C)C ZINC000254712342 970577806 /nfs/dbraw/zinc/57/78/06/970577806.db2.gz BPAFEOSBNSKIJY-UHFFFAOYSA-N -1 0 406.464 3.848 50 30 HHEARM CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253504076 518222091 /nfs/dbraw/zinc/22/20/91/518222091.db2.gz NMRMMCZURGCYED-XQJJRGLGSA-N -1 0 403.519 3.727 50 30 HHEARM CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000019799505 520206986 /nfs/dbraw/zinc/20/69/86/520206986.db2.gz DHOMXWXHVGAWJS-LJQANCHMSA-N -1 0 414.458 3.858 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc(NC(=O)c3ccccc3Cl)c2)C(=O)O1 ZINC000028605429 520851517 /nfs/dbraw/zinc/85/15/17/520851517.db2.gz KAJDUDQVSRLDSF-XTXLJPNXSA-N -1 0 409.825 3.821 50 30 HHEARM CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2CN2CCN(CC)CC2)C1=O ZINC000023078080 521447044 /nfs/dbraw/zinc/44/70/44/521447044.db2.gz XYIVRFWQJHMCNI-JCMHNJIXSA-N -1 0 408.498 3.545 50 30 HHEARM COc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)ccc1O ZINC000100260961 521969304 /nfs/dbraw/zinc/96/93/04/521969304.db2.gz NODHQCUHUYYKLC-AYINJXBPSA-N -1 0 418.858 3.986 50 30 HHEARM C[C@H](OC[C@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1cc(Cl)sc1Cl ZINC000097990910 525910779 /nfs/dbraw/zinc/91/07/79/525910779.db2.gz NPGIIQHMVIVKRI-DTWKUNHWSA-N -1 0 402.321 3.674 50 30 HHEARM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1C ZINC000032913167 526237110 /nfs/dbraw/zinc/23/71/10/526237110.db2.gz RQEBGPDNWKYJQK-UHFFFAOYSA-N -1 0 423.450 3.861 50 30 HHEARM O=S(=O)([O-])c1ccc(NN=C2c3ccccc3-c3nc4ccccc4nc32)cc1 ZINC000020806215 527260529 /nfs/dbraw/zinc/26/05/29/527260529.db2.gz BUXXEVWMLWYUSK-QQTULTPQSA-N -1 0 402.435 3.721 50 30 HHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2C)cc(OC)c1OC(C)=O ZINC000001308387 557254887 /nfs/dbraw/zinc/25/48/87/557254887.db2.gz VDRYWVNSCWVGLN-SRZZPIQSSA-N -1 0 412.471 3.741 50 30 HHEARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000004738589 557589778 /nfs/dbraw/zinc/58/97/78/557589778.db2.gz SHQVXRALCRDRFH-FCQRQVBFSA-N -1 0 406.225 3.604 50 30 HHEARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000004738590 557589824 /nfs/dbraw/zinc/58/98/24/557589824.db2.gz SHQVXRALCRDRFH-UWPAOYMWSA-N -1 0 406.225 3.604 50 30 HHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)N1CCCCCC1 ZINC000012412950 558401491 /nfs/dbraw/zinc/40/14/91/558401491.db2.gz VHTMGHNBFJMJOI-DAFNUICNSA-N -1 0 403.486 3.893 50 30 HHEARM Ic1cccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c1 ZINC000013475897 558534017 /nfs/dbraw/zinc/53/40/17/558534017.db2.gz PNRNUKMYIMVYKS-GIJQJNRQSA-N -1 0 414.210 3.557 50 30 HHEARM COc1ccc(/C=C\C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc1OC(F)F ZINC000097993552 559011284 /nfs/dbraw/zinc/01/12/84/559011284.db2.gz IUGKFQBBDSWOMG-UTCJRWHESA-N -1 0 408.353 3.665 50 30 HHEARM COc1cccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)c1 ZINC000095215283 559079447 /nfs/dbraw/zinc/07/94/47/559079447.db2.gz ATZSSNGNEOYZJZ-DARPEHSRSA-N -1 0 415.409 3.822 50 30 HHEARM N#C[C@H](c1ccc(Cl)cc1)c1c(Cl)ccc(-n2ncc(=O)[n-]c2=O)c1Cl ZINC000001853029 559273841 /nfs/dbraw/zinc/27/38/41/559273841.db2.gz WDAVRQSUGQMBER-LLVKDONJSA-N -1 0 407.644 3.536 50 30 HHEARM COc1cc([N+](=O)[O-])cc(C=NNC(=S)Nc2ccc(Cl)cc2Cl)c1[O-] ZINC000252635684 559278892 /nfs/dbraw/zinc/27/88/92/559278892.db2.gz WZLBWJXCFPASDJ-UHFFFAOYSA-N -1 0 415.258 3.936 50 30 HHEARM CC(C)(C)c1ccc(-c2nc(SCC(=O)NC3CCCC3)[n-]c(=O)c2C#N)cc1 ZINC000005239089 560548938 /nfs/dbraw/zinc/54/89/38/560548938.db2.gz QLZKQHKMOICVEI-UHFFFAOYSA-N -1 0 410.543 3.757 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)s1 ZINC000102797297 560827949 /nfs/dbraw/zinc/82/79/49/560827949.db2.gz BMONJCCXMAHADJ-IBOXJLQUSA-N -1 0 413.405 3.751 50 30 HHEARM O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2cccc(O)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102861303 560831830 /nfs/dbraw/zinc/83/18/30/560831830.db2.gz VDYSLVIVRNCNHD-ISYIFQNYSA-N -1 0 413.857 3.646 50 30 HHEARM COc1cc(NC(=O)N=S(=O)([O-])c2ccc(Cl)cc2)c(OC)cc1Cl ZINC000071769442 568494272 /nfs/dbraw/zinc/49/42/72/568494272.db2.gz GGWBAUUUYYDSKZ-UHFFFAOYSA-N -1 0 405.259 3.725 50 30 HHEARM C=CCn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nnc1-c1ccccc1C ZINC000002859626 568509695 /nfs/dbraw/zinc/50/96/95/568509695.db2.gz WPWHOHQFSMMLPH-UHFFFAOYSA-N -1 0 408.483 3.869 50 30 HHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2c(F)cccc2Cl)O3)CC1 ZINC000020504005 568619820 /nfs/dbraw/zinc/61/98/20/568619820.db2.gz VTINTXORKSGFLV-NDENLUEZSA-N -1 0 416.880 3.938 50 30 HHEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)/C=C\c2ccc(Cl)cc2)cc1C(F)(F)F ZINC000096256122 568712936 /nfs/dbraw/zinc/71/29/36/568712936.db2.gz WHXHDUQJZOGXFU-BAQGIRSFSA-N -1 0 414.792 3.749 50 30 HHEARM Cc1ccc([O-])c(C(=O)c2cnc3c(c2)c(-c2ccc(F)cc2)c(C#N)c(=O)n3C)c1 ZINC000002639178 568793016 /nfs/dbraw/zinc/79/30/16/568793016.db2.gz JJYBHBGFJJKWKO-UHFFFAOYSA-N -1 0 413.408 3.856 50 30 HHEARM COc1cc(OC)cc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nccs2)c1 ZINC000008216963 568983084 /nfs/dbraw/zinc/98/30/84/568983084.db2.gz TWLXSIQTFQSWNC-INIZCTEOSA-N -1 0 412.423 3.536 50 30 HHEARM C=CCOc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000006444698 569052850 /nfs/dbraw/zinc/05/28/50/569052850.db2.gz XITIDUPJMQRZCV-KRWDZBQOSA-N -1 0 423.450 3.787 50 30 HHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccc(O)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000006651587 569082421 /nfs/dbraw/zinc/08/24/21/569082421.db2.gz ALYTTZOEAQGNFM-QGZVFWFLSA-N -1 0 407.813 3.619 50 30 HHEARM Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1C#N ZINC000007738069 569305722 /nfs/dbraw/zinc/30/57/22/569305722.db2.gz KYJSLZLAZQHHMT-UHFFFAOYSA-N -1 0 415.478 3.829 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000009361418 571251599 /nfs/dbraw/zinc/25/15/99/571251599.db2.gz ZKDXKHYBTWDZHO-LJQANCHMSA-N -1 0 419.393 3.983 50 30 HHEARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(C#N)cc2)ccc1C ZINC000009491572 571262757 /nfs/dbraw/zinc/26/27/57/571262757.db2.gz XGOUXKWXSUQETI-UHFFFAOYSA-N -1 0 421.478 3.928 50 30 HHEARM C#CCN1C(=O)S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000033286657 518265627 /nfs/dbraw/zinc/26/56/27/518265627.db2.gz OLNIUEGZDFXBGA-UNOMPAQXSA-N -1 0 423.446 3.642 50 30 HHEARM C=CCCOc1ccc(-c2nnc(CCC(=O)NCC3CCCCC3)c(=O)[n-]2)cc1 ZINC000034764293 518708694 /nfs/dbraw/zinc/70/86/94/518708694.db2.gz PICCGKHVMVVJBM-UHFFFAOYSA-N -1 0 410.518 3.828 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)O1 ZINC000028605434 520852241 /nfs/dbraw/zinc/85/22/41/520852241.db2.gz HCWSDUSNWPRFDB-JHTBKMLMSA-N -1 0 401.212 3.937 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(-c3ccccc3Br)o2)C(=O)O1 ZINC000028605446 520852932 /nfs/dbraw/zinc/85/29/32/520852932.db2.gz LNMWFKZZXLFXQY-IWHGQQBYSA-N -1 0 401.212 3.937 50 30 HHEARM CCCC(=O)Nc1ccc2nc(N3CCN(C(=O)OCC)CC3)cc(C(=O)[O-])c2c1 ZINC000033010328 521658275 /nfs/dbraw/zinc/65/82/75/521658275.db2.gz SWZQOWZHYLZPOH-UHFFFAOYSA-N -1 0 414.462 3.600 50 30 HHEARM COC(=O)c1ccc(C=CC(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000040129681 521933929 /nfs/dbraw/zinc/93/39/29/521933929.db2.gz GZJDJJGJLRJYNS-NYYWCZLTSA-N -1 0 424.272 3.594 50 30 HHEARM Cc1cc([O-])c(CN2CCN(C)CC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020663668 525315355 /nfs/dbraw/zinc/31/53/55/525315355.db2.gz UOBAQOXVGSMTCB-BKUYFWCQSA-N -1 0 404.466 3.810 50 30 HHEARM C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc([O-])c2CN2CCOCC2)C1=O ZINC000020612295 525612489 /nfs/dbraw/zinc/61/24/89/525612489.db2.gz HCSDQQCLUORIMG-PXNCGERRSA-N -1 0 405.450 3.548 50 30 biogenic HHEARM COc1ccc(OC)c(C=Nn2c(=S)[n-]nc2-c2ccc(OC)c(OC)c2)c1 ZINC000001475973 557269759 /nfs/dbraw/zinc/26/97/59/557269759.db2.gz YQPZSNXAMNZKKT-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM Cc1nnc([N-]C(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)s1 ZINC000002050066 557300585 /nfs/dbraw/zinc/30/05/85/557300585.db2.gz AFPPUVYHIVXJTL-UHFFFAOYSA-N -1 0 402.295 3.648 50 30 HHEARM O=c1c(N=Nc2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000004499243 557560189 /nfs/dbraw/zinc/56/01/89/557560189.db2.gz KMGIMTIFKQRPHD-GFMRDNFCSA-N -1 0 403.373 3.953 50 30 HHEARM Cc1cccc(N=C2NC(=O)C(=C3c4ccccc4N(CC(=O)[O-])C3=O)S2)c1C ZINC000006924441 557730177 /nfs/dbraw/zinc/73/01/77/557730177.db2.gz FFMTYTUUUSCJHA-ZCXUNETKSA-N -1 0 407.451 3.837 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000009185669 557825410 /nfs/dbraw/zinc/82/54/10/557825410.db2.gz AAAGQEBLGOJLPU-MRXNPFEDSA-N -1 0 411.395 3.736 50 30 HHEARM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 ZINC000014095418 559150714 /nfs/dbraw/zinc/15/07/14/559150714.db2.gz KRZRAFNJQBCHOD-UHFFFAOYSA-N -1 0 407.451 3.620 50 30 HHEARM CCC(CC)N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(OC)cc1 ZINC000005163381 559275328 /nfs/dbraw/zinc/27/53/28/559275328.db2.gz FZFSBNTUZUESQW-UHFFFAOYSA-N -1 0 406.464 3.992 50 30 HHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)c1 ZINC000102718409 560823433 /nfs/dbraw/zinc/82/34/33/560823433.db2.gz XMIBPMHSCLFJSC-LFVOPCPISA-N -1 0 408.385 3.757 50 30 HHEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(F)cc1 ZINC000102737352 560824521 /nfs/dbraw/zinc/82/45/21/560824521.db2.gz HRNJKRPPRSWZOI-YDJIHCHBSA-N -1 0 422.387 3.995 50 30 HHEARM Cc1cccc(N2C(=O)C(=CNc3sc4c(c3C#N)CCCC4)C(=O)[N-]C2=S)c1 ZINC000103748736 560844195 /nfs/dbraw/zinc/84/41/95/560844195.db2.gz DSUYQRUODJGKTM-WJDWOHSUSA-N -1 0 422.535 3.551 50 30 HHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1Sc1nc(N)c(C#N)c(-c2ccccc2)c1C#N ZINC000107291576 560896183 /nfs/dbraw/zinc/89/61/83/560896183.db2.gz MFXFRAVWCWTNCD-HXUWFJFHSA-N -1 0 424.489 3.958 50 30 HHEARM CCOc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000000801613 568484735 /nfs/dbraw/zinc/48/47/35/568484735.db2.gz YDUIFTUMKNYGDZ-INIZCTEOSA-N -1 0 411.439 3.621 50 30 HHEARM C=CCNC(=O)c1ccc(Cn2c(=S)[n-]c3c4cc(OC)ccc4[nH]c3c2=O)cc1 ZINC000020331194 568599286 /nfs/dbraw/zinc/59/92/86/568599286.db2.gz POALTRXONYCCCZ-UHFFFAOYSA-N -1 0 420.494 3.513 50 30 HHEARM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3cccc(C(F)(F)F)c3)c2)c1 ZINC000003251249 568867946 /nfs/dbraw/zinc/86/79/46/568867946.db2.gz YVPTYELEIBMYHD-UHFFFAOYSA-N -1 0 414.339 3.673 50 30 HHEARM C=CCn1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000004711403 568963997 /nfs/dbraw/zinc/96/39/97/568963997.db2.gz CNIYJALLARJXMF-WQRHYEAKSA-N -1 0 405.454 3.798 50 30 HHEARM COc1cc(OC)cc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nccs2)c1 ZINC000008216955 568983097 /nfs/dbraw/zinc/98/30/97/568983097.db2.gz TWLXSIQTFQSWNC-MRXNPFEDSA-N -1 0 412.423 3.536 50 30 HHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000006621941 569074974 /nfs/dbraw/zinc/07/49/74/569074974.db2.gz HXWQOJXSSGTXIK-LJQANCHMSA-N -1 0 408.385 3.914 50 30 HHEARM COc1cc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2F)ccc1OC(C)C ZINC000064695742 569083205 /nfs/dbraw/zinc/08/32/05/569083205.db2.gz XUXNFQFAFIQTAJ-UHFFFAOYSA-N -1 0 401.843 3.968 50 30 HHEARM COc1cc(C=NN2C(=S)N=NC2c2ccc(C)cc2)cc(Br)c1O ZINC000252429427 569285331 /nfs/dbraw/zinc/28/53/31/569285331.db2.gz NSRVLRWXKLCRSB-UHFFFAOYSA-N -1 0 419.304 3.901 50 30 HHEARM N#Cc1cc(C(=O)c2ccccc2[O-])cn2c(=O)c3c(nc12)sc1c3CCCC1 ZINC000007714853 569301913 /nfs/dbraw/zinc/30/19/13/569301913.db2.gz NDYOMUYEJSNQOW-UHFFFAOYSA-N -1 0 401.447 3.596 50 30 HHEARM O=C([O-])c1cccc(N2C(=O)C[C@H](c3ccc([N+](=O)[O-])cc3)C3=C2CCCC3=O)c1 ZINC000002255576 569326242 /nfs/dbraw/zinc/32/62/42/569326242.db2.gz VLKOKUJLKHSSJT-QGZVFWFLSA-N -1 0 406.394 3.821 50 30 HHEARM O=C1c2ccc([O-])c(CN3CCOCC3)c2O/C1=C\c1ccccc1Br ZINC000002347800 569379417 /nfs/dbraw/zinc/37/94/17/569379417.db2.gz LEFWHLUBQPXPFA-WQRHYEAKSA-N -1 0 416.271 3.603 50 30 HHEARM CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000013423889 569413939 /nfs/dbraw/zinc/41/39/39/569413939.db2.gz PDSBAMZVDLWTDZ-GTOLFZDISA-N -1 0 417.874 3.628 50 30 HHEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])cc1 ZINC000019790211 569429765 /nfs/dbraw/zinc/42/97/65/569429765.db2.gz SMSUXIQJIGEJTM-OAQYLSRUSA-N -1 0 423.465 3.919 50 30 biogenic HHEARM CCOc1ccccc1NC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000008654663 571098788 /nfs/dbraw/zinc/09/87/88/571098788.db2.gz RXCDPCNEXSCJHL-AWEZNQCLSA-N -1 0 420.494 3.827 50 30 HHEARM Cc1ccc(C)c(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000008686952 571101589 /nfs/dbraw/zinc/10/15/89/571101589.db2.gz SNIGIFLMPLXLNY-UHFFFAOYSA-N -1 0 413.528 3.924 50 30 HHEARM COc1cc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc(Cl)c1OC(C)C ZINC000009244731 571241197 /nfs/dbraw/zinc/24/11/97/571241197.db2.gz PKLSPGCQGJZGAJ-CYBMUJFWSA-N -1 0 422.890 3.934 50 30 HHEARM Cc1csc(C(C#N)=C([O-])COC(=O)COc2ccc3oc4c(c3c2)CCCC4)n1 ZINC000009245518 571241445 /nfs/dbraw/zinc/24/14/45/571241445.db2.gz FKVDIUBKKDYXPW-KRWDZBQOSA-N -1 0 424.478 3.875 50 30 HHEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O ZINC000009296732 571246016 /nfs/dbraw/zinc/24/60/16/571246016.db2.gz WSGRRQLKEMWKRS-UNOMPAQXSA-N -1 0 419.868 3.991 50 30 biogenic HHEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccnc2)cc1 ZINC000009437097 571258835 /nfs/dbraw/zinc/25/88/35/571258835.db2.gz FGENANLTPYLUOV-HXUWFJFHSA-N -1 0 419.437 3.950 50 30 HHEARM COc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3[O-])cc(C#N)c2=O)cc1Cl ZINC000009440452 571259101 /nfs/dbraw/zinc/25/91/01/571259101.db2.gz QBMBQCVETWSSKY-UHFFFAOYSA-N -1 0 415.232 3.961 50 30 HHEARM Cc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@@H]1c1ccc(C(=O)[O-])cc1 ZINC000009531076 571266901 /nfs/dbraw/zinc/26/69/01/571266901.db2.gz ZGRBWAQSBPJPML-HXUWFJFHSA-N -1 0 413.437 3.689 50 30 HHEARM CCOC(=O)C(C#N)=C([O-])c1ccc(NC(=O)c2ccc(Br)cc2)cc1 ZINC000016134219 962956483 /nfs/dbraw/zinc/95/64/83/962956483.db2.gz GGYUGIHGAVGDFA-MRXNPFEDSA-N -1 0 415.243 3.587 50 30 HHEARM C=CCOc1ccc(/C=C2/CCn3c2nc2cc(C(=O)[O-])ccc2c3=O)cc1OC ZINC000097993530 969182947 /nfs/dbraw/zinc/18/29/47/969182947.db2.gz HOFCOYXBQLKYRZ-PTNGSMBKSA-N -1 0 404.422 3.612 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2csc(-c3cccc(Br)c3)n2)C(=O)O1 ZINC000102500580 969198312 /nfs/dbraw/zinc/19/83/12/969198312.db2.gz CEFQDRBCOCHGJL-SQRWCISFSA-N -1 0 418.268 3.801 50 30 HHEARM Cc1ccc(-c2nc(SCC(=O)N3CCCc4ccccc43)[n-]c(=O)c2C#N)cc1 ZINC000005238286 132304038 /nfs/dbraw/zinc/30/40/38/132304038.db2.gz FVBDBVUODBPOGG-UHFFFAOYSA-N -1 0 416.506 3.689 50 30 HHEARM CN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2c(F)cccc2Cl)O3)CC1 ZINC000022859930 523906777 /nfs/dbraw/zinc/90/67/77/523906777.db2.gz HYNMBITUTABAHU-ODLFYWEKSA-N -1 0 402.853 3.548 50 30 HHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C(C)C)s3)[C@H]2c2cccnc2)o1 ZINC000000799378 557083949 /nfs/dbraw/zinc/08/39/49/557083949.db2.gz GUZBBMJMFZROAN-HNNXBMFYSA-N -1 0 410.455 3.741 50 30 HHEARM CCOc1ccc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000005959245 557682709 /nfs/dbraw/zinc/68/27/09/557682709.db2.gz VJMFBEIBOCTEGU-CIAFOILYSA-N -1 0 414.487 3.914 50 30 HHEARM Cn1ncc(/N=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)c1C(=O)NCc1ccco1 ZINC000002797739 557761933 /nfs/dbraw/zinc/76/19/33/557761933.db2.gz YMTHWURKTAPBNL-FSJBWODESA-N -1 0 418.409 3.652 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000009464524 557843606 /nfs/dbraw/zinc/84/36/06/557843606.db2.gz XYMJBDPFSKGTCC-INIZCTEOSA-N -1 0 422.422 3.538 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000013570898 558542114 /nfs/dbraw/zinc/54/21/14/558542114.db2.gz VDQYRVSNSLXGDO-CQSZACIVSA-N -1 0 401.831 3.876 50 30 HHEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)NC1=O ZINC000016115170 558772376 /nfs/dbraw/zinc/77/23/76/558772376.db2.gz SCHYXLPKUTWRJI-WOVPGWDMSA-N -1 0 412.254 3.650 50 30 HHEARM CCCCN1C(=O)C[C@@H](C(=O)NCC)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000004615590 558860163 /nfs/dbraw/zinc/86/01/63/558860163.db2.gz ZXPIANRZVMWLMH-ZCBJIMFGSA-N -1 0 418.346 3.957 50 30 HHEARM O=C([O-])[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(Cl)cc2)S1 ZINC000100445694 559135350 /nfs/dbraw/zinc/13/53/50/559135350.db2.gz ZKZZWSBHLNIRGN-XOMICKMZSA-N -1 0 418.858 3.675 50 30 HHEARM Cc1ccc(S(=O)(=O)Oc2ccccc2C=NNc2ccc(C(=O)[O-])cc2)cc1 ZINC000005215442 560542921 /nfs/dbraw/zinc/54/29/21/560542921.db2.gz IMDANQJDJUWQBK-HYARGMPZSA-N -1 0 410.451 3.907 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102723799 560821600 /nfs/dbraw/zinc/82/16/00/560821600.db2.gz KJXVAKWHONWXQG-UYTDBDHRSA-N -1 0 411.395 3.579 50 30 HHEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102805563 560827134 /nfs/dbraw/zinc/82/71/34/560827134.db2.gz FTJGKWCWZLEXIR-LFVOPCPISA-N -1 0 408.410 3.909 50 30 HHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000102858375 560831155 /nfs/dbraw/zinc/83/11/55/560831155.db2.gz DYTQUMPQKXTWAN-NHFXJNLRSA-N -1 0 411.429 3.892 50 30 HHEARM O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2cccc(O)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102861308 560831872 /nfs/dbraw/zinc/83/18/72/560831872.db2.gz VDYSLVIVRNCNHD-DPGTYXLWSA-N -1 0 413.857 3.646 50 30 HHEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102886025 560834079 /nfs/dbraw/zinc/83/40/79/560834079.db2.gz JYVHDBNAXAAZIG-LFVOPCPISA-N -1 0 424.409 3.610 50 30 HHEARM C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1 ZINC000086056869 568753866 /nfs/dbraw/zinc/75/38/66/568753866.db2.gz RTBCFJSWYQZVHX-SFHVURJKSA-N -1 0 417.490 3.548 50 30 HHEARM CC(C)(C)NC(=S)N/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000002564998 568783995 /nfs/dbraw/zinc/78/39/95/568783995.db2.gz SNUQRBQSCHTUKF-GIDUJCDVSA-N -1 0 409.147 3.514 50 30 HHEARM Cc1ccccc1-n1cc(C(=O)c2cc(Br)ccc2[O-])cc(C#N)c1=O ZINC000003251462 568867888 /nfs/dbraw/zinc/86/78/88/568867888.db2.gz KJFDAABBKWBJKD-UHFFFAOYSA-N -1 0 409.239 3.717 50 30 HHEARM C=CCN1C(=O)C(=Cc2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)NC1=S ZINC000017058971 569016939 /nfs/dbraw/zinc/01/69/39/569016939.db2.gz WQHUBHUSCRDVGU-LCYFTJDESA-N -1 0 416.842 3.951 50 30 HHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccc(O)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000006651588 569082432 /nfs/dbraw/zinc/08/24/32/569082432.db2.gz ALYTTZOEAQGNFM-KRWDZBQOSA-N -1 0 407.813 3.619 50 30 HHEARM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1 ZINC000006800791 569128755 /nfs/dbraw/zinc/12/87/55/569128755.db2.gz IBBGFSAMCNKIPO-UHFFFAOYSA-N -1 0 407.451 3.620 50 30 HHEARM CCc1cc(C#N)c([N-]S(=O)(=O)c2cc(Cl)c(NC(C)=O)cc2OC)s1 ZINC000253427777 569368444 /nfs/dbraw/zinc/36/84/44/569368444.db2.gz CVUFZPRDJRPFCK-UHFFFAOYSA-N -1 0 413.908 3.603 50 30 HHEARM O=C1c2ccc([O-])c(CN3CCOCC3)c2O/C1=C\c1cccc(Br)c1 ZINC000002432175 569399267 /nfs/dbraw/zinc/39/92/67/569399267.db2.gz IHAFDMKKRKZHEI-WQRHYEAKSA-N -1 0 416.271 3.603 50 30 HHEARM CN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1cccc(Cl)c1 ZINC000013423900 569413901 /nfs/dbraw/zinc/41/39/01/569413901.db2.gz KHAOTMYGMSJZTR-RHNCAKJLSA-N -1 0 417.874 3.628 50 30 HHEARM CCCCCCCn1c(=O)[nH]c([O-])c([C@H]2c3[nH]c4ccccc4c3CCN2CC)c1=O ZINC000070707641 569413946 /nfs/dbraw/zinc/41/39/46/569413946.db2.gz LKDINEARPUGDJG-NRFANRHFSA-N -1 0 424.545 3.661 50 30 biogenic HHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008743707 571110895 /nfs/dbraw/zinc/11/08/95/571110895.db2.gz KXOZAMDAQLQRIB-LJQANCHMSA-N -1 0 408.385 3.914 50 30 HHEARM Cc1csc(C(C#N)=C([O-])COC(=O)COc2ccccc2Cc2ccccc2)n1 ZINC000009244716 571241242 /nfs/dbraw/zinc/24/12/42/571241242.db2.gz VESOIRFHQFPITG-LJQANCHMSA-N -1 0 420.490 3.841 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000009437101 571258847 /nfs/dbraw/zinc/25/88/47/571258847.db2.gz ZKDXKHYBTWDZHO-IBGZPJMESA-N -1 0 419.393 3.983 50 30 HHEARM C=CCn1c(=O)c2ccc(C(=O)Nc3cc(OC)c(OC)cc3C)cc2[n-]c1=S ZINC000011644887 519160515 /nfs/dbraw/zinc/16/05/15/519160515.db2.gz ARNGSKIPTZHQIP-UHFFFAOYSA-N -1 0 411.483 3.823 50 30 HHEARM C=CCn1c(=O)c2ccc(C(=O)Nc3cccc(Br)c3)cc2[n-]c1=S ZINC000032865215 519198080 /nfs/dbraw/zinc/19/80/80/519198080.db2.gz USQONTXSRHEHDM-UHFFFAOYSA-N -1 0 416.300 3.886 50 30 HHEARM CCCCCC(=O)[N-]S(=O)(=O)c1sc(C(=O)OCC)c(C)c1C(=O)OCC ZINC000040162371 519916414 /nfs/dbraw/zinc/91/64/14/519916414.db2.gz OWQGMSQWMVVXOY-UHFFFAOYSA-N -1 0 419.521 3.635 50 30 HHEARM CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000019799508 520207611 /nfs/dbraw/zinc/20/76/11/520207611.db2.gz DHOMXWXHVGAWJS-IBGZPJMESA-N -1 0 414.458 3.858 50 30 HHEARM COc1cc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)cc([N+](=O)[O-])c1[O-] ZINC000018196863 522937690 /nfs/dbraw/zinc/93/76/90/522937690.db2.gz KFMJGHJYGBIGOI-LJQANCHMSA-N -1 0 410.382 3.602 50 30 HHEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccs3)cc2)c1C ZINC000018285718 526640507 /nfs/dbraw/zinc/64/05/07/526640507.db2.gz KGILOXAYGSLBRK-MDZDMXLPSA-N -1 0 403.485 3.962 50 30 HHEARM O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccc(O)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102651042 526954047 /nfs/dbraw/zinc/95/40/47/526954047.db2.gz UXPDKWNZCWKJFM-DPGTYXLWSA-N -1 0 413.857 3.646 50 30 HHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(OC)c(OC)c2)cc1OC ZINC000001476000 557269722 /nfs/dbraw/zinc/26/97/22/557269722.db2.gz MLVQXBIXZORCRJ-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM CCOc1cccc(C=Nn2c(=S)[n-]nc2-c2ccc(OC)c(OC)c2)c1O ZINC000004311821 557539308 /nfs/dbraw/zinc/53/93/08/557539308.db2.gz ROHICPUNISYACS-RGVLZGJSSA-N -1 0 400.460 3.611 50 30 HHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000006813753 557724518 /nfs/dbraw/zinc/72/45/18/557724518.db2.gz ASXZZUCPFNQZGN-INIZCTEOSA-N -1 0 407.407 3.834 50 30 HHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/C=C/c2ccccc2OC)O3)CC1 ZINC000022930716 558397266 /nfs/dbraw/zinc/39/72/66/558397266.db2.gz ALUXUFNOYQUZDH-JMESJSMXSA-N -1 0 420.509 3.711 50 30 HHEARM CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(F)c1 ZINC000012632019 558442064 /nfs/dbraw/zinc/44/20/64/558442064.db2.gz CIINWOTUKGZUTK-YZNZPZSRSA-N -1 0 415.446 3.504 50 30 HHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccnc2)cc1 ZINC000013162820 558524495 /nfs/dbraw/zinc/52/44/95/558524495.db2.gz FDULJJSNBPJMRU-IBGZPJMESA-N -1 0 405.410 3.560 50 30 HHEARM COc1cccc(/C=C2\S/C(=N\c3cccc(Cl)c3)NC2=O)c1OCC(=O)[O-] ZINC000015015811 558701772 /nfs/dbraw/zinc/70/17/72/558701772.db2.gz VNUPCHPXYWEPRZ-NVNXTCNLSA-N -1 0 418.858 3.704 50 30 HHEARM COc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2)cc1 ZINC000071769704 558911137 /nfs/dbraw/zinc/91/11/37/558911137.db2.gz LMXCQEJYCQEGKZ-HYARGMPZSA-N -1 0 410.451 3.945 50 30 HHEARM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc1OC ZINC000004783814 559062880 /nfs/dbraw/zinc/06/28/80/559062880.db2.gz YXPALBTWUJOJOB-XNTDXEJSSA-N -1 0 418.877 3.708 50 30 HHEARM N#Cc1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000100006179 559128511 /nfs/dbraw/zinc/12/85/11/559128511.db2.gz YLUCYUXGDUKTCU-NJNXFGOHSA-N -1 0 410.393 3.685 50 30 HHEARM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 ZINC000101642931 559147547 /nfs/dbraw/zinc/14/75/47/559147547.db2.gz WREMEDARWKIYJK-KOLCDFICSA-N -1 0 416.268 3.979 50 30 biogenic,in-vitro HHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)o1 ZINC000005051325 559237125 /nfs/dbraw/zinc/23/71/25/559237125.db2.gz BWDSEVSMJZAYED-QGZVFWFLSA-N -1 0 409.354 3.576 50 30 HHEARM COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000005139734 559251386 /nfs/dbraw/zinc/25/13/86/559251386.db2.gz RXCHOIAAGYZNDG-NCUBORBFSA-N -1 0 412.467 3.747 50 30 HHEARM O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000018195872 560782429 /nfs/dbraw/zinc/78/24/29/560782429.db2.gz NYLOEDBKKRSNNV-GOSISDBHSA-N -1 0 418.409 3.756 50 30 HHEARM COc1cccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000018275846 560785889 /nfs/dbraw/zinc/78/58/89/560785889.db2.gz XIIPUKOFPIOSAV-DARPEHSRSA-N -1 0 415.409 3.822 50 30 HHEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1Cl ZINC000102497641 560812483 /nfs/dbraw/zinc/81/24/83/560812483.db2.gz APBUJZVQMBZJLR-GROYHEBESA-N -1 0 420.248 3.890 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102805296 560827158 /nfs/dbraw/zinc/82/71/58/560827158.db2.gz WUVGHHPGLUVUII-MRPLLJTBSA-N -1 0 401.831 3.719 50 30 HHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102800567 560828535 /nfs/dbraw/zinc/82/85/35/560828535.db2.gz PIKCFJVHRQRYPM-LFVOPCPISA-N -1 0 424.409 3.528 50 30 HHEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)C=CC2=Cc3cc(Cl)ccc3OC2)cc1 ZINC000048503086 568443131 /nfs/dbraw/zinc/44/31/31/568443131.db2.gz SQYJLCDJGUIGLY-FPYGCLRLSA-N -1 0 400.843 3.889 50 30 HHEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCCO2)[C@H]1CCCC[C@H]1C(F)(F)F ZINC000048536338 568443139 /nfs/dbraw/zinc/44/31/39/568443139.db2.gz XQNYJPFOBKZIFG-QWHCGFSZSA-N -1 0 407.410 3.862 50 30 HHEARM CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)s1 ZINC000001500328 568694165 /nfs/dbraw/zinc/69/41/65/568694165.db2.gz JQAKPSJKFZHVGE-DEDYPNTBSA-N -1 0 415.544 3.718 50 30 HHEARM CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccccc1C#N ZINC000002769653 568807389 /nfs/dbraw/zinc/80/73/89/568807389.db2.gz ZAAMUXXNGDGDLD-GOSISDBHSA-N -1 0 415.478 3.690 50 30 HHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1O ZINC000002982320 568834325 /nfs/dbraw/zinc/83/43/25/568834325.db2.gz FNVUBJLXJPVMJF-CPNJWEJPSA-N -1 0 420.465 3.748 50 30 HHEARM Cc1nn(-c2ccccc2)c(Cl)c1C=NNc1nnc(-c2ccccc2)c(=O)[n-]1 ZINC000004158774 568947295 /nfs/dbraw/zinc/94/72/95/568947295.db2.gz KLYUJABSWUPUEX-WSDLNYQXSA-N -1 0 405.849 3.838 50 30 HHEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(OCC)c2)C1=O ZINC000015011758 569004118 /nfs/dbraw/zinc/00/41/18/569004118.db2.gz HTQPRIZDGJMXQY-UYRXBGFRSA-N -1 0 420.465 3.621 50 30 HHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1 ZINC000006412939 569046901 /nfs/dbraw/zinc/04/69/01/569046901.db2.gz SPDKWZVGDDDITK-IBGZPJMESA-N -1 0 408.385 3.914 50 30 HHEARM N#Cc1ccc(NC(=O)c2c([O-])c3sccc3n(Cc3ccccc3)c2=O)cc1 ZINC000065215623 569197560 /nfs/dbraw/zinc/19/75/60/569197560.db2.gz HQYLANQNJPLEDA-UHFFFAOYSA-N -1 0 401.447 3.941 50 30 HHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000017122954 569275235 /nfs/dbraw/zinc/27/52/35/569275235.db2.gz MUJZGEYLZGDXHP-NRFANRHFSA-N -1 0 422.481 3.504 50 30 HHEARM O=C([O-])c1ccc(N2C(=O)C[C@H](c3ccc([N+](=O)[O-])cc3)C3=C2CCCC3=O)cc1 ZINC000002294636 569369300 /nfs/dbraw/zinc/36/93/00/569369300.db2.gz RDUXAKCDGXSEMM-QGZVFWFLSA-N -1 0 406.394 3.821 50 30 HHEARM COc1cc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000008770924 571117294 /nfs/dbraw/zinc/11/72/94/571117294.db2.gz VGAMCHNVYWYRIP-KRWDZBQOSA-N -1 0 412.423 3.542 50 30 HHEARM CCc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000008844190 571124579 /nfs/dbraw/zinc/12/45/79/571124579.db2.gz YTBCJBKZMQAGIF-CQSZACIVSA-N -1 0 404.495 3.990 50 30 HHEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(F)cc2)s1 ZINC000008969754 571194402 /nfs/dbraw/zinc/19/44/02/571194402.db2.gz AFBCHFOZLYMPJU-ZDUSSCGKSA-N -1 0 417.443 3.775 50 30 HHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000009072303 571218602 /nfs/dbraw/zinc/21/86/02/571218602.db2.gz WMJUYQCSTNRIHQ-SELCWUDQSA-N -1 0 417.820 3.766 50 30 HHEARM C=CCN1c2ccc([N-]S(=O)(=O)c3ccccc3F)cc2OCC(C)(C)C1=O ZINC000009166786 571232916 /nfs/dbraw/zinc/23/29/16/571232916.db2.gz HTSCHKVZEKICMK-UHFFFAOYSA-N -1 0 404.463 3.564 50 30 HHEARM CC(C)c1ccc(C=CC(=O)c2c([O-])[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)cc1 ZINC000009334809 571248861 /nfs/dbraw/zinc/24/88/61/571248861.db2.gz RLQOFWHTRMFZIR-LFYBBSHMSA-N -1 0 410.857 3.904 50 30 HHEARM COc1cc(/C=C2\CCc3cc(OC(C)(C)C(=O)[O-])ccc3C2=O)cc(OC)c1O ZINC000098055721 969187073 /nfs/dbraw/zinc/18/70/73/969187073.db2.gz BVFADCRUDXDHLU-OQLLNIDSSA-N -1 0 412.438 3.864 50 30 HHEARM CCOc1cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)ccc1OCc1ccccc1 ZINC000103085734 969199511 /nfs/dbraw/zinc/19/95/11/969199511.db2.gz RDTZZIVGKAXDMT-BDTMADQZSA-N -1 0 406.434 3.893 50 30 HHEARM CCN=c1scc(C)n1N=Cc1cc(Br)c([O-])c(Br)c1 ZINC000254310099 970571082 /nfs/dbraw/zinc/57/10/82/970571082.db2.gz TWZWSYQVQPXASP-UHFFFAOYSA-N -1 0 419.142 3.891 50 30 HHEARM C=CCN(C#N)c1nc(/C=C/c2ccc(OC)c(OC)c2)nc(-c2ccccc2[O-])n1 ZINC000040488317 518728921 /nfs/dbraw/zinc/72/89/21/518728921.db2.gz FJIVOCBCSPIVGM-ZRDIBKRKSA-N -1 0 415.453 3.905 50 30 HHEARM COc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000100507780 524381439 /nfs/dbraw/zinc/38/14/39/524381439.db2.gz CFMHHMOMTDFSBN-FLFQWRMESA-N -1 0 415.409 3.822 50 30 HHEARM O=C([O-])CCc1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccs3)c2)cc1 ZINC000022756404 527601765 /nfs/dbraw/zinc/60/17/65/527601765.db2.gz CCSGQRCHKFGAOQ-UHFFFAOYSA-N -1 0 411.504 3.966 50 30 HHEARM CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])cc2)CC1 ZINC000004120583 557516656 /nfs/dbraw/zinc/51/66/56/557516656.db2.gz NVSBZYINVZPAOU-LPYMAVHISA-N -1 0 416.865 3.763 50 30 HHEARM COc1ccccc1N=Nc1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000004714122 557585869 /nfs/dbraw/zinc/58/58/69/557585869.db2.gz UERDTXUFKQWHGB-FLFQWRMESA-N -1 0 415.409 3.822 50 30 HHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000005062233 557633052 /nfs/dbraw/zinc/63/30/52/557633052.db2.gz UTBFAQKDNGXSRD-INIZCTEOSA-N -1 0 407.407 3.834 50 30 HHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(OC)c2OC)cc1OC ZINC000005704114 557669445 /nfs/dbraw/zinc/66/94/45/557669445.db2.gz MTCPNPHNXYDZKI-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)c1 ZINC000006007293 557684193 /nfs/dbraw/zinc/68/41/93/557684193.db2.gz KNVOOPRBXJQFTQ-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)s1 ZINC000006444666 557702698 /nfs/dbraw/zinc/70/26/98/557702698.db2.gz XRXUJDYQVWANJU-MRXNPFEDSA-N -1 0 413.405 3.908 50 30 HHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000008566424 557795272 /nfs/dbraw/zinc/79/52/72/557795272.db2.gz UTBFAQKDNGXSRD-MRXNPFEDSA-N -1 0 407.407 3.834 50 30 HHEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009313356 557836403 /nfs/dbraw/zinc/83/64/03/557836403.db2.gz NKSKUIXVLOPIME-IBGZPJMESA-N -1 0 419.368 3.912 50 30 HHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000012403877 558397482 /nfs/dbraw/zinc/39/74/82/558397482.db2.gz HQYDDFCJPZCFMP-XLNRJJMWSA-N -1 0 406.427 3.909 50 30 HHEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@H]1c1cccnc1 ZINC000013690216 558855571 /nfs/dbraw/zinc/85/55/71/558855571.db2.gz XKWSMBMMNGKYDS-IBGZPJMESA-N -1 0 421.840 3.922 50 30 HHEARM CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)[O-])CC(=O)N2Cc2cccs2)cc1 ZINC000100297319 559133809 /nfs/dbraw/zinc/13/38/09/559133809.db2.gz WRAVGBXHOCAZCI-MVZUJROASA-N -1 0 418.496 3.531 50 30 HHEARM O=c1c(N=Nc2cccc(O)c2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000100506203 559135884 /nfs/dbraw/zinc/13/58/84/559135884.db2.gz DOYXOPKIPGVVER-ATJXCDBQSA-N -1 0 401.382 3.519 50 30 HHEARM O=C([O-])COc1ccc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 ZINC000000665812 568460134 /nfs/dbraw/zinc/46/01/34/568460134.db2.gz PBPXEKXYTITROP-UHFFFAOYSA-N -1 0 401.846 3.504 50 30 HHEARM CCOc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000000801614 568484796 /nfs/dbraw/zinc/48/47/96/568484796.db2.gz YDUIFTUMKNYGDZ-MRXNPFEDSA-N -1 0 411.439 3.621 50 30 HHEARM CC(=O)c1cccc(OCC(=O)[N-]S(=O)(=O)c2cc(Cl)sc2Cl)c1 ZINC000083862094 568921674 /nfs/dbraw/zinc/92/16/74/568921674.db2.gz BMVIMVYQCNZBFS-UHFFFAOYSA-N -1 0 408.284 3.982 50 30 HHEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)c2ccccc21 ZINC000000664721 569005874 /nfs/dbraw/zinc/00/58/74/569005874.db2.gz VVBPNSUSQZWIKP-CPNJWEJPSA-N -1 0 413.502 3.723 50 30 HHEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)c2ccccc21 ZINC000000682043 569005913 /nfs/dbraw/zinc/00/59/13/569005913.db2.gz ANOYUESZGUPKKZ-FOWTUZBSSA-N -1 0 419.893 3.759 50 30 HHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc(OCC)c1O ZINC000001172572 569006396 /nfs/dbraw/zinc/00/63/96/569006396.db2.gz APVWSVKZGCJVIA-QGOAFFKASA-N -1 0 420.465 3.748 50 30 HHEARM C[C@H](OC[C@@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1cc(Cl)sc1Cl ZINC000064100292 569043803 /nfs/dbraw/zinc/04/38/03/569043803.db2.gz NPGIIQHMVIVKRI-IUCAKERBSA-N -1 0 402.321 3.674 50 30 HHEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)c(OC)cc2OC)cc1 ZINC000006351456 569045137 /nfs/dbraw/zinc/04/51/37/569045137.db2.gz VHHGCHADTXNUAA-CIAFOILYSA-N -1 0 414.487 3.914 50 30 HHEARM COc1cc(C=Nn2c(C(F)(F)F)n[n-]c2=S)ccc1OC(=O)c1ccccc1 ZINC000001918410 569059365 /nfs/dbraw/zinc/05/93/65/569059365.db2.gz LORFDKKGTAAASF-LSHDLFTRSA-N -1 0 422.388 3.696 50 30 HHEARM C=CCn1c(SCc2nc(=O)c3sccc3[n-]2)nnc1-c1ccccc1OC ZINC000006618382 569074780 /nfs/dbraw/zinc/07/47/80/569074780.db2.gz HCJRFBZESXACIL-UHFFFAOYSA-N -1 0 411.512 3.730 50 30 HHEARM N#Cc1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000252463050 569287001 /nfs/dbraw/zinc/28/70/01/569287001.db2.gz YLUCYUXGDUKTCU-UHFFFAOYSA-N -1 0 410.393 3.685 50 30 HHEARM C=CCNC(=O)CCCCCn1c(=O)c2cc(Br)ccc2[n-]c1=S ZINC000002973787 569322664 /nfs/dbraw/zinc/32/26/64/569322664.db2.gz YJFRMOQMRFZARA-UHFFFAOYSA-N -1 0 410.337 3.684 50 30 HHEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccccc3)C1=O)O2 ZINC000253414477 569366932 /nfs/dbraw/zinc/36/69/32/569366932.db2.gz XPFSFYYQNTXFRI-JYFCICGUSA-N -1 0 419.433 3.681 50 30 biogenic HHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccco2)nc1C ZINC000008816750 571121235 /nfs/dbraw/zinc/12/12/35/571121235.db2.gz BQVHSMWSHSCWBX-OAHLLOKOSA-N -1 0 424.434 3.614 50 30 HHEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccccc2)s1 ZINC000009014546 571211262 /nfs/dbraw/zinc/21/12/62/571211262.db2.gz JRIJKMBMMAYPPW-AWEZNQCLSA-N -1 0 413.480 3.944 50 30 HHEARM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3cc(C)c(Cl)cc3OC)c2)c1 ZINC000009440212 571259083 /nfs/dbraw/zinc/25/90/83/571259083.db2.gz QEKSVJJRBJCVKJ-UHFFFAOYSA-N -1 0 424.840 3.625 50 30 HHEARM Cc1cc(=O)[n-]c(SCC(=O)Nc2nc(-c3c[nH]c4ccccc43)cs2)c1C#N ZINC000009494294 571263019 /nfs/dbraw/zinc/26/30/19/571263019.db2.gz CBIDGXVJRYLGBX-UHFFFAOYSA-N -1 0 421.507 3.891 50 30 HHEARM CCOC(=O)NC([N-]c1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F ZINC000002937630 960474537 /nfs/dbraw/zinc/47/45/37/960474537.db2.gz NGFNOAIXKVZCRV-UHFFFAOYSA-N -1 0 406.230 3.536 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc(NC(=O)c3ccc(Cl)cc3)c2)C(=O)O1 ZINC000003560172 960549020 /nfs/dbraw/zinc/54/90/20/960549020.db2.gz FPHXEUIUUNOJPY-JOCSGSGBSA-N -1 0 409.825 3.821 50 30 HHEARM COc1ccc(Br)cc1/C=C/C(=O)c1ccc(OCC(=O)[O-])c(OC)c1 ZINC000013348566 962388701 /nfs/dbraw/zinc/38/87/01/962388701.db2.gz SVMPESZMWMYLOV-ZZXKWVIFSA-N -1 0 421.243 3.826 50 30 HHEARM O=C(C=Cc1cc(Cl)c2c(c1)OCCO2)[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000084344439 969037357 /nfs/dbraw/zinc/03/73/57/969037357.db2.gz GDFVPLLMKZETDL-DAFODLJHSA-N -1 0 415.801 3.748 50 30 HHEARM COc1cc(C(=O)/C=C\c2cnn(-c3ccc(Cl)cc3)c2)ccc1OCC(=O)[O-] ZINC000097152200 969097190 /nfs/dbraw/zinc/09/71/90/969097190.db2.gz YMMYVKWUZSDQTK-WAPJZHGLSA-N -1 0 412.829 3.894 50 30 HHEARM CCOc1cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)ccc1OCc1ccccc1 ZINC000105640221 969253630 /nfs/dbraw/zinc/25/36/30/969253630.db2.gz RDTZZIVGKAXDMT-VLRJHWBUSA-N -1 0 406.434 3.893 50 30 HHEARM C#CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000033149431 518319219 /nfs/dbraw/zinc/31/92/19/518319219.db2.gz NJENYOLMWBMKGT-NTCAYCPXSA-N -1 0 424.453 3.908 50 30 HHEARM COc1cc(C(=O)/C=C/c2cnn(-c3ccc(Cl)cc3)c2)ccc1OCC(=O)[O-] ZINC000040139729 522049918 /nfs/dbraw/zinc/04/99/18/522049918.db2.gz YMMYVKWUZSDQTK-KRXBUXKQSA-N -1 0 412.829 3.894 50 30 HHEARM COc1cc([N+](=O)[O-])cc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1[O-] ZINC000001790147 557287992 /nfs/dbraw/zinc/28/79/92/557287992.db2.gz WZLBWJXCFPASDJ-CNHKJKLMSA-N -1 0 415.258 3.936 50 30 HHEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2O)c1 ZINC000002225277 557328480 /nfs/dbraw/zinc/32/84/80/557328480.db2.gz KPCJRSAJBSLZQY-GIJQJNRQSA-N -1 0 405.277 3.967 50 30 HHEARM O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000015930472 558762529 /nfs/dbraw/zinc/76/25/29/558762529.db2.gz DBTXFDUDLVZBQV-ZSOIEALJSA-N -1 0 420.244 3.955 50 30 HHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccccc2)cc1 ZINC000017781793 558828002 /nfs/dbraw/zinc/82/80/02/558828002.db2.gz FYRFGZCADHFTLO-OAQYLSRUSA-N -1 0 423.465 3.919 50 30 HHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)NCc1ccccc1 ZINC000013563331 558843763 /nfs/dbraw/zinc/84/37/63/558843763.db2.gz SHWDMTCYFIACAX-QYQHSDTDSA-N -1 0 411.465 3.807 50 30 HHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccn2)s1 ZINC000013692401 558856098 /nfs/dbraw/zinc/85/60/98/558856098.db2.gz ZEZKPASYMVPCSQ-CQSZACIVSA-N -1 0 412.496 3.901 50 30 HHEARM N#Cc1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000004670355 558880876 /nfs/dbraw/zinc/88/08/76/558880876.db2.gz PHVLTSVEHBRVKJ-DAFNUICNSA-N -1 0 410.393 3.685 50 30 HHEARM COc1cc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2F)cc(Cl)c1OC ZINC000058406622 558924493 /nfs/dbraw/zinc/92/44/93/558924493.db2.gz MLRYTNFAYOHKAH-UHFFFAOYSA-N -1 0 408.234 3.843 50 30 HHEARM C=CCNc1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000002479174 559078584 /nfs/dbraw/zinc/07/85/84/559078584.db2.gz ZXJOTZDOXYHJNL-UHFFFAOYSA-N -1 0 419.304 3.791 50 30 HHEARM O=c1c(N=Nc2ccccc2O)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000100006013 559128507 /nfs/dbraw/zinc/12/85/07/559128507.db2.gz ZNFWYSFVBJBQIH-BSYVCWPDSA-N -1 0 401.382 3.519 50 30 HHEARM O=c1c(N=Nc2ccccc2O)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000100506193 559135907 /nfs/dbraw/zinc/13/59/07/559135907.db2.gz HNKZDRFDJUBUQR-ATJXCDBQSA-N -1 0 401.382 3.519 50 30 HHEARM Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100488163 559209245 /nfs/dbraw/zinc/20/92/45/559209245.db2.gz CXHCDWSGRATWFS-UBKPWBPPSA-N -1 0 409.742 3.833 50 30 HHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)o1 ZINC000005051336 559237160 /nfs/dbraw/zinc/23/71/60/559237160.db2.gz BWDSEVSMJZAYED-KRWDZBQOSA-N -1 0 409.354 3.576 50 30 HHEARM O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000018195873 560782512 /nfs/dbraw/zinc/78/25/12/560782512.db2.gz NYLOEDBKKRSNNV-SFHVURJKSA-N -1 0 418.409 3.756 50 30 HHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@H]1c1cccc2ccccc21 ZINC000102881138 560833780 /nfs/dbraw/zinc/83/37/80/560833780.db2.gz YJPNRICLJFVOAX-HOGKFDNTSA-N -1 0 417.461 3.917 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2F)s1 ZINC000102932243 560835610 /nfs/dbraw/zinc/83/56/10/560835610.db2.gz PIZXLPZULNXSKA-MRPLLJTBSA-N -1 0 401.444 3.673 50 30 HHEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2)n1 ZINC000001052525 568765157 /nfs/dbraw/zinc/76/51/57/568765157.db2.gz PYJURCWCTIZJHX-UDWIEESQSA-N -1 0 411.443 3.553 50 30 HHEARM C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(OC)c(Cl)c3)cc2[n-]c1=S ZINC000016639279 569005410 /nfs/dbraw/zinc/00/54/10/569005410.db2.gz PBHWTSUIKHHLOX-UHFFFAOYSA-N -1 0 401.875 3.786 50 30 HHEARM COc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000007050800 569213357 /nfs/dbraw/zinc/21/33/57/569213357.db2.gz NDJQXOGMXYYXHA-UHFFFAOYSA-N -1 0 407.451 3.620 50 30 HHEARM CCOc1cc(C(=O)[N-]S(=O)(=O)c2cc(C(C)=O)ccc2Cl)ccc1OC ZINC000089990983 569271182 /nfs/dbraw/zinc/27/11/82/569271182.db2.gz BTPQSFIELMWMAJ-UHFFFAOYSA-N -1 0 411.863 3.643 50 30 HHEARM COc1ccc(CN2C(=O)C[C@H](C(=O)[O-])S/C2=N\c2ccc(Cl)cc2)cc1 ZINC000002220443 569312911 /nfs/dbraw/zinc/31/29/11/569312911.db2.gz VGMIQLUKTYONIY-BSBNDGSWSA-N -1 0 404.875 3.955 50 30 HHEARM CCc1c([N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)onc1C(F)(F)F ZINC000253427753 569368443 /nfs/dbraw/zinc/36/84/43/569368443.db2.gz CFTTXJJNHPUAJQ-UHFFFAOYSA-N -1 0 413.299 3.947 50 30 HHEARM N#Cc1ccccc1CN1C(=O)S/C(=C/c2cn(CC(=O)[O-])c3ccccc23)C1=O ZINC000009265184 569392122 /nfs/dbraw/zinc/39/21/22/569392122.db2.gz NPBUXQJZFKMFAC-DJKKODMXSA-N -1 0 417.446 3.834 50 30 HHEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CCN3Cc2ccccc2Cl)C1=O ZINC000009010119 571210416 /nfs/dbraw/zinc/21/04/16/571210416.db2.gz ORIHWWVJHDKKCI-QGOAFFKASA-N -1 0 421.884 3.551 50 30 HHEARM COc1cc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])ccc1OCc1ccccc1C#N ZINC000009411183 571255858 /nfs/dbraw/zinc/25/58/58/571255858.db2.gz WARNLKPUMNSSGY-GRSHGNNSSA-N -1 0 422.466 3.790 50 30 HHEARM C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(OCC)c(OC)c3)cc2[n-]c1=S ZINC000011870927 962203119 /nfs/dbraw/zinc/20/31/19/962203119.db2.gz WANFCZTXZQQUPM-UHFFFAOYSA-N -1 0 411.483 3.905 50 30 HHEARM CCOc1cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)ccc1OCc1ccccc1 ZINC000105640228 969253553 /nfs/dbraw/zinc/25/35/53/969253553.db2.gz RDTZZIVGKAXDMT-IDWGIVCRSA-N -1 0 406.434 3.893 50 30 HHEARM O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N=NCc1ccccc1F ZINC000254867211 970581122 /nfs/dbraw/zinc/58/11/22/970581122.db2.gz AWDZDYVQFIMMQI-UHFFFAOYSA-N -1 0 414.418 3.981 50 30 HHEARM C=CCOc1cccc(-c2nnc(CCC(=O)N[C@H](C)c3ccccc3)c(=O)[n-]2)c1 ZINC000034764661 519051492 /nfs/dbraw/zinc/05/14/92/519051492.db2.gz RUNWFYGHDNPBNA-MRXNPFEDSA-N -1 0 404.470 3.619 50 30 HHEARM C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)Cc3ccccc3Cl)cc2[n-]c1=S ZINC000040112079 519198191 /nfs/dbraw/zinc/19/81/91/519198191.db2.gz UDVFOVPNPLUOAO-ZDUSSCGKSA-N -1 0 413.930 3.886 50 30 HHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000100510720 520898576 /nfs/dbraw/zinc/89/85/76/520898576.db2.gz HQYDDFCJPZCFMP-OQKWZONESA-N -1 0 406.427 3.909 50 30 HHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1c[nH]c3ccccc13)O2 ZINC000020648290 523716347 /nfs/dbraw/zinc/71/63/47/523716347.db2.gz RQLSPJBIIUKHDH-XKZIYDEJSA-N -1 0 422.481 3.585 50 30 HHEARM O=C([N-]S(=O)(=O)c1ccc(Cl)cc1F)c1cc(Cl)c2c(c1)OCCO2 ZINC000064696156 527159546 /nfs/dbraw/zinc/15/95/46/527159546.db2.gz AQCXPCNYDGJTGD-UHFFFAOYSA-N -1 0 406.218 3.597 50 30 HHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(N(C)C)cc2)c(OC)c1OC ZINC000005810165 557675676 /nfs/dbraw/zinc/67/56/76/557675676.db2.gz QJTCRFVPQJGMJB-CIAFOILYSA-N -1 0 413.503 3.582 50 30 HHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2Br)ccc1O ZINC000006004800 557683931 /nfs/dbraw/zinc/68/39/31/557683931.db2.gz FOKAQYWFJQOAAZ-GIJQJNRQSA-N -1 0 405.277 3.967 50 30 HHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000019944037 558314573 /nfs/dbraw/zinc/31/45/73/558314573.db2.gz IXFBHOWMXIPHFE-SFHVURJKSA-N -1 0 417.820 3.922 50 30 HHEARM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000013569421 558541410 /nfs/dbraw/zinc/54/14/10/558541410.db2.gz KNQNBTKCFOKCID-OAHLLOKOSA-N -1 0 413.480 3.700 50 30 HHEARM O=C([O-])[C@](F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000100912175 558804522 /nfs/dbraw/zinc/80/45/22/558804522.db2.gz WQGCEBYITZDYHZ-REOHCLBHSA-N -1 0 409.073 3.706 50 30 HHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)cc1 ZINC000018103014 558831257 /nfs/dbraw/zinc/83/12/57/558831257.db2.gz FHSXHCJNMSZXBU-HXUWFJFHSA-N -1 0 409.438 3.616 50 30 HHEARM N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)NCC(=O)[O-] ZINC000013638460 558849197 /nfs/dbraw/zinc/84/91/97/558849197.db2.gz ZPRVBPBTEKAMCQ-UHFFFAOYSA-N -1 0 421.453 3.719 50 30 HHEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1cc(OC)c(OC)c(OC)c1 ZINC000009320138 559073602 /nfs/dbraw/zinc/07/36/02/559073602.db2.gz IVEGSYUNCDEEKN-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM CCN1C(=O)/C(=C/c2ccccc2OCC(=O)[O-])S/C1=N/c1ccc(OC)cc1 ZINC000100260083 559190484 /nfs/dbraw/zinc/19/04/84/559190484.db2.gz MWZOFDMEOUUFPJ-NOQVSKCTSA-N -1 0 412.467 3.783 50 30 HHEARM O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccc(O)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102651045 560819099 /nfs/dbraw/zinc/81/90/99/560819099.db2.gz UXPDKWNZCWKJFM-BCTIHFFESA-N -1 0 413.857 3.646 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102803394 560826514 /nfs/dbraw/zinc/82/65/14/560826514.db2.gz PGIMXPUWHIRQMM-IBOXJLQUSA-N -1 0 411.395 3.579 50 30 HHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1cccc(Br)c1 ZINC000102798387 560827975 /nfs/dbraw/zinc/82/79/75/560827975.db2.gz MMKKEZNOSXRDNW-HVESIFNPSA-N -1 0 416.271 3.517 50 30 HHEARM CCOc1cc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102859753 560831296 /nfs/dbraw/zinc/83/12/96/560831296.db2.gz GRJGYEPSQSSJBA-LFVOPCPISA-N -1 0 424.409 3.615 50 30 HHEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccnc2)cc1 ZINC000102895144 560833248 /nfs/dbraw/zinc/83/32/48/560833248.db2.gz FUUJDXRFQCVNNQ-NHFXJNLRSA-N -1 0 419.437 3.793 50 30 HHEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccs3)cc2)n1 ZINC000104270229 560850132 /nfs/dbraw/zinc/85/01/32/560850132.db2.gz KKKJYPRCZYWBOV-MDZDMXLPSA-N -1 0 414.512 3.764 50 30 HHEARM COC(=O)C[C@@H](c1cccc(OC(F)F)c1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000218264096 568477041 /nfs/dbraw/zinc/47/70/41/568477041.db2.gz HBBGEPGVWBLMIW-HNNXBMFYSA-N -1 0 402.349 3.826 50 30 HHEARM N#Cc1c2c(sc1[N-][C@]1(C(F)(F)F)N=C(c3ccccc3)NC1=O)CCCC2 ZINC000002504164 568777526 /nfs/dbraw/zinc/77/75/26/568777526.db2.gz YSDLCEIQVOVXLW-GOSISDBHSA-N -1 0 404.417 3.746 50 30 HHEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)c(OC)c2OC)cc1 ZINC000005900414 568828815 /nfs/dbraw/zinc/82/88/15/568828815.db2.gz UGSQXMUFFIBRNW-CIAFOILYSA-N -1 0 414.487 3.914 50 30 HHEARM C=CCSc1nnc2c(n1)O[C@@H](c1ccc([O-])c([N+](=O)[O-])c1)Nc1ccccc1-2 ZINC000012343942 568994791 /nfs/dbraw/zinc/99/47/91/568994791.db2.gz PQNBKZNBWRDGOQ-KRWDZBQOSA-N -1 0 409.427 3.934 50 30 HHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1 ZINC000006621946 569074951 /nfs/dbraw/zinc/07/49/51/569074951.db2.gz HXWQOJXSSGTXIK-IBGZPJMESA-N -1 0 408.385 3.914 50 30 HHEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008779548 571118497 /nfs/dbraw/zinc/11/84/97/571118497.db2.gz GITCNCIEHAUMFG-LJQANCHMSA-N -1 0 419.412 3.797 50 30 HHEARM COc1cc(C(=O)/C=C/c2ccc(F)c(Br)c2)ccc1OCC(=O)[O-] ZINC000006433334 960904897 /nfs/dbraw/zinc/90/48/97/960904897.db2.gz MQOOUIKEVYRKHQ-ZZXKWVIFSA-N -1 0 409.207 3.956 50 30 HHEARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000009265361 132337968 /nfs/dbraw/zinc/33/79/68/132337968.db2.gz ZSUPCSNIJSROSQ-BKUYFWCQSA-N -1 0 424.460 3.941 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(-c3ccccc3Br)o2)C(=O)O1 ZINC000028605445 520851918 /nfs/dbraw/zinc/85/19/18/520851918.db2.gz LNMWFKZZXLFXQY-JHTBKMLMSA-N -1 0 401.212 3.937 50 30 HHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc(CO)c4)c3=O)n2)cc1 ZINC000012275657 523163767 /nfs/dbraw/zinc/16/37/67/523163767.db2.gz UONPTIUKYZQOAN-CLCOLTQESA-N -1 0 421.482 3.502 50 30 HHEARM CN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(Cl)c1 ZINC000009846316 523724563 /nfs/dbraw/zinc/72/45/63/523724563.db2.gz VYEDKMHUAGKOHV-GTOLFZDISA-N -1 0 417.874 3.628 50 30 HHEARM O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2cccc(O)c2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102861299 526954437 /nfs/dbraw/zinc/95/44/37/526954437.db2.gz VDYSLVIVRNCNHD-FPUHYBSFSA-N -1 0 413.857 3.646 50 30 HHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccnc2)s1 ZINC000000799380 557084045 /nfs/dbraw/zinc/08/40/45/557084045.db2.gz SNKBNWAFCFZOJZ-INIZCTEOSA-N -1 0 424.457 3.979 50 30 HHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)cc(OC)c1OC(C)=O ZINC000001473689 557269417 /nfs/dbraw/zinc/26/94/17/557269417.db2.gz NRJWKPUCUCEQGC-SRZZPIQSSA-N -1 0 412.471 3.741 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2F)s1 ZINC000004427697 557554471 /nfs/dbraw/zinc/55/44/71/557554471.db2.gz MYOQEGNZTKUOQK-AWEZNQCLSA-N -1 0 401.444 3.830 50 30 HHEARM CCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)[O-])c(OC)c3)S2)cc1 ZINC000004696383 557582528 /nfs/dbraw/zinc/58/25/28/557582528.db2.gz NNJIPHJXQKKQKV-WOJGMQOQSA-N -1 0 412.467 3.613 50 30 HHEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC)c(OC)c2OC)c1 ZINC000005408633 557651906 /nfs/dbraw/zinc/65/19/06/557651906.db2.gz ZPRDPWQASZZYFJ-CIAFOILYSA-N -1 0 414.487 3.914 50 30 HHEARM N#C[C@@H](c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[n-]c2=O)cc1Cl ZINC000005974155 557683126 /nfs/dbraw/zinc/68/31/26/557683126.db2.gz ZSZFUDFOPOMEET-LBPRGKRZSA-N -1 0 407.644 3.536 50 30 investigational HHEARM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000009009357 557818881 /nfs/dbraw/zinc/81/88/81/557818881.db2.gz JMQMITZKZMCJKB-IBGZPJMESA-N -1 0 419.368 3.912 50 30 HHEARM Cc1nn2c([n-]1)nc(=O)c1c2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1 ZINC000009430323 557843223 /nfs/dbraw/zinc/84/32/23/557843223.db2.gz QYVJWBHZUYOTJE-PXNSSMCTSA-N -1 0 423.476 3.684 50 30 HHEARM CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(F)c1 ZINC000012632022 558442315 /nfs/dbraw/zinc/44/23/15/558442315.db2.gz CIINWOTUKGZUTK-LTRAUPRXSA-N -1 0 415.446 3.504 50 30 HHEARM CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000096287850 559108667 /nfs/dbraw/zinc/10/86/67/559108667.db2.gz SPBCRMDLNNKOAQ-FQEVSTJZSA-N -1 0 412.442 3.754 50 30 HHEARM O=c1c(N=Nc2ccc(O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000018105415 560775812 /nfs/dbraw/zinc/77/58/12/560775812.db2.gz IZOMUFOHTMFGDL-BSYVCWPDSA-N -1 0 401.382 3.519 50 30 HHEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccccc1Br ZINC000101429843 560794507 /nfs/dbraw/zinc/79/45/07/560794507.db2.gz PAKMABAUKZBOOW-XDJHFCHBSA-N -1 0 402.208 3.548 50 30 HHEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccc2F)s1 ZINC000102585824 560817099 /nfs/dbraw/zinc/81/70/99/560817099.db2.gz XZDGKOBCFBYTTI-REQDGWNSSA-N -1 0 417.443 3.618 50 30 HHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102705356 560820541 /nfs/dbraw/zinc/82/05/41/560820541.db2.gz UECHIQOSCJGEKX-WOOAAIBNSA-N -1 0 408.385 3.757 50 30 HHEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000102804290 560826822 /nfs/dbraw/zinc/82/68/22/560826822.db2.gz QSUJCLSFPMUXNL-GROYHEBESA-N -1 0 409.804 3.895 50 30 HHEARM O=C([N-]S(=O)(=O)c1ccc(N2C(=O)Nc3ccccc3N2O)cc1)c1ccccc1 ZINC000020355746 568599913 /nfs/dbraw/zinc/59/99/13/568599913.db2.gz HTMCQZRVBAAWJF-UHFFFAOYSA-N -1 0 424.438 3.543 50 30 HHEARM N#Cc1cc([N-]S(=O)(=O)c2ccc(F)cc2C(F)(F)F)ncc1Br ZINC000095466342 568624082 /nfs/dbraw/zinc/62/40/82/568624082.db2.gz UUDSTLXHZUPEFY-UHFFFAOYSA-N -1 0 424.173 3.674 50 30 HHEARM [O-]c1c(Br)cc(Cl)cc1CN=Nc1ncc(F)c(N2CCCC2)n1 ZINC000226095075 568694210 /nfs/dbraw/zinc/69/42/10/568694210.db2.gz NTCXMLBELDYNSM-SCDVKCJHSA-N -1 0 414.666 3.783 50 30 HHEARM N#Cc1c2c(sc1[N-][C@@]1(C(F)(F)F)N=C(c3ccccc3)NC1=O)CCCC2 ZINC000002504163 568777585 /nfs/dbraw/zinc/77/75/85/568777585.db2.gz YSDLCEIQVOVXLW-SFHVURJKSA-N -1 0 404.417 3.746 50 30 HHEARM O=[N+]([O-])c1ccc(OCc2ccc(C=Nn3c(=S)[n-]nc3C(F)(F)F)o2)cc1 ZINC000002791603 568809916 /nfs/dbraw/zinc/80/99/16/568809916.db2.gz YTDACGOKEYPHFM-FBCYGCLPSA-N -1 0 413.337 3.548 50 30 HHEARM Cc1csc(C(C#N)=C([O-])COC(=O)CSc2nc3ccccc3s2)n1 ZINC000006606125 569071269 /nfs/dbraw/zinc/07/12/69/569071269.db2.gz LGBCFZJFLQTTGB-LLVKDONJSA-N -1 0 403.510 3.573 50 30 HHEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1cc(Br)ccc1O ZINC000002219623 569282637 /nfs/dbraw/zinc/28/26/37/569282637.db2.gz OSTINOXACDEQRB-GIJQJNRQSA-N -1 0 405.277 3.967 50 30 HHEARM N#Cc1ccc([N-]S(=O)(=O)c2ccc(Br)cc2Br)cc1 ZINC000037574834 569307515 /nfs/dbraw/zinc/30/75/15/569307515.db2.gz WTLNGCWHGNRGMT-UHFFFAOYSA-N -1 0 416.094 3.884 50 30 HHEARM CCOc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000008844192 571124574 /nfs/dbraw/zinc/12/45/74/571124574.db2.gz XVDIDHMHXSNACA-CQSZACIVSA-N -1 0 420.494 3.827 50 30 HHEARM CN1CCc2c(C#N)c(/N=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])sc2C1 ZINC000009934826 571290929 /nfs/dbraw/zinc/29/09/29/571290929.db2.gz HASKCMYUUAQEQM-FBCYGCLPSA-N -1 0 421.276 3.735 50 30 HHEARM C=CCOc1ccc(Br)cc1/C=C1/C(=O)[N-]N(c2ccc(F)cc2)C1=O ZINC000002817143 960474341 /nfs/dbraw/zinc/47/43/41/960474341.db2.gz BIXYEOHHBGGQHO-WJDWOHSUSA-N -1 0 417.234 3.614 50 30 HHEARM COC(=O)c1ccc(/C=C\C(=O)c2ccc(OC)c(CSCC(=O)[O-])c2)cc1 ZINC000096867712 969053428 /nfs/dbraw/zinc/05/34/28/969053428.db2.gz QFKJYAVUBBJXDJ-UITAMQMPSA-N -1 0 400.452 3.696 50 30 HHEARM COc1cc(C(=O)/C=C\c2ccc(Br)cc2F)ccc1OCC(=O)[O-] ZINC000097993550 969182795 /nfs/dbraw/zinc/18/27/95/969182795.db2.gz XKUZERLPNIWXDN-UTCJRWHESA-N -1 0 409.207 3.956 50 30 HHEARM C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCCCCCCC)c1=O ZINC000200184146 970004597 /nfs/dbraw/zinc/00/45/97/970004597.db2.gz XUCAEHVHMDBVIO-UHFFFAOYSA-N -1 0 402.491 3.611 50 30 HHEARM CCOc1ccc(N=c2sc(C)c([O-])n2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000254743630 970578467 /nfs/dbraw/zinc/57/84/67/970578467.db2.gz AIQOROMRQZDHBU-CQSZACIVSA-N -1 0 404.513 3.734 50 30 HHEARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000009493462 132340415 /nfs/dbraw/zinc/34/04/15/132340415.db2.gz ZSUPCSNIJSROSQ-FYJGNVAPSA-N -1 0 424.460 3.941 50 30 HHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc(OCC)c1O ZINC000009311527 519125559 /nfs/dbraw/zinc/12/55/59/519125559.db2.gz LSRQFRKBZWSVJZ-LDADJPATSA-N -1 0 422.506 3.659 50 30 HHEARM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccc(C)cc1 ZINC000072191501 519220916 /nfs/dbraw/zinc/22/09/16/519220916.db2.gz VYJBRKSPOBIDDG-UHFFFAOYSA-N -1 0 408.483 3.869 50 30 HHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4ccccc4o2)O3)CC1 ZINC000022935515 521686440 /nfs/dbraw/zinc/68/64/40/521686440.db2.gz OAFKBXQYZHEGJJ-HMAPJEAMSA-N -1 0 404.466 3.892 50 30 HHEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(F)cc2Cl)nc1-c1ccccc1 ZINC000032778468 526517419 /nfs/dbraw/zinc/51/74/19/526517419.db2.gz VYEBDQFVCUCBAD-UHFFFAOYSA-N -1 0 414.849 3.832 50 30 HHEARM CCc1ccc2nc3[n-]c(NN=Cc4cc(OC)c(OC)c(OC)c4)nnc-3c2c1 ZINC000005030513 557627977 /nfs/dbraw/zinc/62/79/77/557627977.db2.gz QIHHPBQLXBJQOU-SSDVNMTOSA-N -1 0 406.446 3.540 50 30 HHEARM C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1ccccc1C(=O)[O-] ZINC000002711613 557745298 /nfs/dbraw/zinc/74/52/98/557745298.db2.gz SOZLSZUZAFCDFH-LWVPEANGSA-N -1 0 423.494 3.840 50 30 HHEARM O=C(CN1C(C(=O)c2ccccc2)=C([O-])c2ccccc2S1(=O)=O)c1ccccc1 ZINC000019900800 558305027 /nfs/dbraw/zinc/30/50/27/558305027.db2.gz NXGMFIRHQMZBHJ-UHFFFAOYSA-N -1 0 419.458 3.683 50 30 aggregator HHEARM C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000011990727 558306310 /nfs/dbraw/zinc/30/63/10/558306310.db2.gz BMGPUVPHABQBAF-IJCFDHGGSA-N -1 0 409.467 3.531 50 30 HHEARM CC(O)=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1 ZINC000020130861 558337339 /nfs/dbraw/zinc/33/73/39/558337339.db2.gz PZNNKVAGBPNSPZ-MRXNPFEDSA-N -1 0 416.227 3.636 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000013570896 558542207 /nfs/dbraw/zinc/54/22/07/558542207.db2.gz VDQYRVSNSLXGDO-AWEZNQCLSA-N -1 0 401.831 3.876 50 30 HHEARM O=c1c(N=Nc2cccc(O)c2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000013899392 558600997 /nfs/dbraw/zinc/60/09/97/558600997.db2.gz DOYXOPKIPGVVER-BSYVCWPDSA-N -1 0 401.382 3.519 50 30 HHEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccccc1 ZINC000013940879 558604424 /nfs/dbraw/zinc/60/44/24/558604424.db2.gz MNZPMVBHBISKCU-XLNRJJMWSA-N -1 0 406.427 3.909 50 30 HHEARM COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(Cl)cc3)cc2)nn1 ZINC000100364338 559196628 /nfs/dbraw/zinc/19/66/28/559196628.db2.gz UKXAQDIEKBRQOS-UDWIEESQSA-N -1 0 402.863 3.690 50 30 HHEARM CC(=O)Nc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1 ZINC000100512545 559215330 /nfs/dbraw/zinc/21/53/30/559215330.db2.gz GIRVJPHSYRCRAA-NCELDCMTSA-N -1 0 418.482 3.959 50 30 HHEARM COc1cnc([N-]S(=O)(=O)c2ccc(/N=C/c3cccc(Cl)c3)cc2)nc1 ZINC000100685298 559256260 /nfs/dbraw/zinc/25/62/60/559256260.db2.gz CKORDAYNODHWCE-KEBDBYFISA-N -1 0 402.863 3.690 50 30 HHEARM O=C([O-])/C=C1/S/C(=N/Cc2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O ZINC000005274644 560561504 /nfs/dbraw/zinc/56/15/04/560561504.db2.gz CGBOTHJIFDWKQL-DBPHPPTCSA-N -1 0 405.479 3.811 50 30 HHEARM COc1ccccc1/N=C1/S/C(=C/C(=O)[O-])C(=O)N1CCc1c[nH]c2ccccc12 ZINC000101379821 560793795 /nfs/dbraw/zinc/79/37/95/560793795.db2.gz GABPLTXVYLIYIK-DBPHPPTCSA-N -1 0 421.478 3.951 50 30 HHEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1Cl ZINC000102497649 560812506 /nfs/dbraw/zinc/81/25/06/560812506.db2.gz APBUJZVQMBZJLR-HVESIFNPSA-N -1 0 420.248 3.890 50 30 HHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000102518913 560815456 /nfs/dbraw/zinc/81/54/56/560815456.db2.gz SXGQKFBDHIBAQF-WOOAAIBNSA-N -1 0 415.873 3.725 50 30 HHEARM COc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000102714231 560823146 /nfs/dbraw/zinc/82/31/46/560823146.db2.gz CQXITBHANCOKGD-GHNGSUTGSA-N -1 0 424.409 3.528 50 30 HHEARM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102797309 560827939 /nfs/dbraw/zinc/82/79/39/560827939.db2.gz QYPATNPUPIMNOH-DPEHCCBOSA-N -1 0 413.480 3.543 50 30 HHEARM CCCCCCC[C@@]1(C)NC(=O)N([N-]C(=O)c2csc(-c3ccco3)n2)C1=O ZINC000102931844 560835614 /nfs/dbraw/zinc/83/56/14/560835614.db2.gz ZEZFBRUBTXZLNG-LJQANCHMSA-N -1 0 404.492 3.719 50 30 HHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)cc(OCC)c1O ZINC000002801937 568460150 /nfs/dbraw/zinc/46/01/50/568460150.db2.gz YBARZBAWIKVSBC-LDADJPATSA-N -1 0 422.506 3.659 50 30 HHEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000020083174 568587739 /nfs/dbraw/zinc/58/77/39/568587739.db2.gz PNDHZODUOGZYKK-QGZVFWFLSA-N -1 0 403.793 3.532 50 30 HHEARM Cc1cc(=O)[n-]c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C#N ZINC000003308887 568877773 /nfs/dbraw/zinc/87/77/73/568877773.db2.gz CYPVPPRSXYEXNK-UHFFFAOYSA-N -1 0 401.797 3.958 50 30 HHEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000013570305 569000335 /nfs/dbraw/zinc/00/03/35/569000335.db2.gz STQRRBMMTROHPD-LDADJPATSA-N -1 0 403.825 3.594 50 30 HHEARM C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCC(=O)[O-])cc1)Nc1ccccc1-2 ZINC000002073787 569006911 /nfs/dbraw/zinc/00/69/11/569006911.db2.gz GDKFPKHRDITRTP-LJQANCHMSA-N -1 0 422.466 3.783 50 30 HHEARM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2cccc(C#N)c2)cc1 ZINC000006146421 569014509 /nfs/dbraw/zinc/01/45/09/569014509.db2.gz RCSHIBKOJYDKCG-UHFFFAOYSA-N -1 0 407.451 3.620 50 30 HHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ncc(Cl)c(Cl)c2Cl)n1 ZINC000006605971 569071165 /nfs/dbraw/zinc/07/11/65/569071165.db2.gz HCWFDXKNXDPLRE-ZETCQYMHSA-N -1 0 404.662 3.840 50 30 HHEARM N#Cc1ccccc1NC(=O)c1c([O-])c2sccc2n(Cc2ccccc2)c1=O ZINC000065215625 569197512 /nfs/dbraw/zinc/19/75/12/569197512.db2.gz JMWQNMIFTJBACF-UHFFFAOYSA-N -1 0 401.447 3.941 50 30 HHEARM C=CCn1c(=O)c2ccc(C(=O)NCCSCc3ccccc3)cc2[n-]c1=S ZINC000003631294 569321265 /nfs/dbraw/zinc/32/12/65/569321265.db2.gz QIHDROZZLFYNTD-UHFFFAOYSA-N -1 0 411.552 3.908 50 30 HHEARM CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009244006 571240973 /nfs/dbraw/zinc/24/09/73/571240973.db2.gz MUTRVXSMVLHADA-IBGZPJMESA-N -1 0 424.409 3.766 50 30 HHEARM CN(C)S(=O)(=O)c1ccc(Cl)c(C([O-])=C(C#N)c2nc3ccccc3s2)c1 ZINC000009282874 571244717 /nfs/dbraw/zinc/24/47/17/571244717.db2.gz FOYOMUULQVVCMK-CYBMUJFWSA-N -1 0 419.915 3.690 50 30 HHEARM CN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(Cl)c1 ZINC000009846315 571288190 /nfs/dbraw/zinc/28/81/90/571288190.db2.gz VYEDKMHUAGKOHV-RHNCAKJLSA-N -1 0 417.874 3.628 50 30 HHEARM C#CCn1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)c2ccccc21 ZINC000005783808 960779405 /nfs/dbraw/zinc/77/94/05/960779405.db2.gz VVBPNSUSQZWIKP-UYRXBGFRSA-N -1 0 413.502 3.723 50 30 HHEARM COc1cc(C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)ccc1OCC(=O)[O-] ZINC000008322870 961517585 /nfs/dbraw/zinc/51/75/85/961517585.db2.gz KKUITPYLJMDQLT-GQCTYLIASA-N -1 0 406.818 3.725 50 30 HHEARM CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000006784128 120616866 /nfs/dbraw/zinc/61/68/66/120616866.db2.gz OUOZYJGBFBWCGQ-MRJHHRETSA-N -1 0 423.465 3.680 50 30 HHEARM C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1OC ZINC000100764953 518319156 /nfs/dbraw/zinc/31/91/56/518319156.db2.gz CNXMEUZFQWUKLZ-MHWRWJLKSA-N -1 0 424.840 3.865 50 30 HHEARM C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)Cc3cccc(Cl)c3)cc2[n-]c1=S ZINC000040113049 519198358 /nfs/dbraw/zinc/19/83/58/519198358.db2.gz ZMVMQZYUHLRTRL-ZDUSSCGKSA-N -1 0 413.930 3.886 50 30 HHEARM C=CCn1c(SCc2cccc(C(=O)[O-])c2)nnc1[C@H]1COc2ccccc2O1 ZINC000013061945 519241536 /nfs/dbraw/zinc/24/15/36/519241536.db2.gz ILAYLQBLHPOPCM-GOSISDBHSA-N -1 0 409.467 3.967 50 30 HHEARM CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000022135354 521239184 /nfs/dbraw/zinc/23/91/84/521239184.db2.gz ZGTQLTSVTUQRRV-HXUWFJFHSA-N -1 0 409.438 3.528 50 30 HHEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000019348009 527590276 /nfs/dbraw/zinc/59/02/76/527590276.db2.gz CHFXGVQIMBWUMV-QGZVFWFLSA-N -1 0 403.793 3.532 50 30 HHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C(C)C)s3)[C@@H]2c2cccnc2)o1 ZINC000000799379 557083924 /nfs/dbraw/zinc/08/39/24/557083924.db2.gz GUZBBMJMFZROAN-OAHLLOKOSA-N -1 0 410.455 3.741 50 30 HHEARM CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCC(=O)[O-])C2=C1CCCC2=O ZINC000004163051 557522383 /nfs/dbraw/zinc/52/23/83/557522383.db2.gz OJWNDLQTNXZWHJ-UHFFFAOYSA-N -1 0 415.873 3.847 50 30 HHEARM N#Cc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005947307 557681940 /nfs/dbraw/zinc/68/19/40/557681940.db2.gz XUJKKAPSEJATCJ-DAFNUICNSA-N -1 0 410.393 3.685 50 30 HHEARM COc1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000006924767 557730231 /nfs/dbraw/zinc/73/02/31/557730231.db2.gz WZIRURYQKSQBNF-FLFQWRMESA-N -1 0 415.409 3.822 50 30 HHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000019925531 558307828 /nfs/dbraw/zinc/30/78/28/558307828.db2.gz YSEMOJSYBWGWJD-GOSISDBHSA-N -1 0 417.820 3.922 50 30 HHEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccccc2)cc1 ZINC000013081001 558512437 /nfs/dbraw/zinc/51/24/37/558512437.db2.gz FYRFGZCADHFTLO-NRFANRHFSA-N -1 0 423.465 3.919 50 30 HHEARM CC(C)(C)NC(=S)NN=Cc1cc(Br)c([O-])c(Br)c1 ZINC000013657876 558559302 /nfs/dbraw/zinc/55/93/02/558559302.db2.gz KTCZPVMDPQRDKL-GIDUJCDVSA-N -1 0 409.147 3.925 50 30 HHEARM COc1cccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)c1 ZINC000018322636 558835522 /nfs/dbraw/zinc/83/55/22/558835522.db2.gz ATZSSNGNEOYZJZ-FLFQWRMESA-N -1 0 415.409 3.822 50 30 HHEARM C=CCn1c(C)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000004703307 558912950 /nfs/dbraw/zinc/91/29/50/558912950.db2.gz ICWLXBFIXMKWCM-CPNJWEJPSA-N -1 0 403.413 3.941 50 30 HHEARM N#C[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC12CC(C(=O)[O-])C2 ZINC000725240638 559067154 /nfs/dbraw/zinc/06/71/54/559067154.db2.gz SNQRWOKYZUJNPY-DMISQSQKSA-N -1 0 402.450 3.872 50 30 HHEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1nc(-c2ccccc2)cs1 ZINC000100006048 559128543 /nfs/dbraw/zinc/12/85/43/559128543.db2.gz NSORPJZQXJAEPY-HEHNFIMWSA-N -1 0 406.427 3.909 50 30 HHEARM O=C1c2ccccc2C(=O)C1=C([O-])C=Cc1ccc(I)cc1 ZINC000100369019 559134603 /nfs/dbraw/zinc/13/46/03/559134603.db2.gz UFOKQVXTWHBJSL-JXMROGBWSA-N -1 0 402.187 3.569 50 30 HHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1 ZINC000102522764 560816027 /nfs/dbraw/zinc/81/60/27/560816027.db2.gz BMBFIMSBPSKEFI-LFVOPCPISA-N -1 0 415.873 3.725 50 30 HHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccnc2)s1 ZINC000102741126 560823531 /nfs/dbraw/zinc/82/35/31/560823531.db2.gz KQTUULPGSMXBOG-MRPLLJTBSA-N -1 0 412.496 3.744 50 30 HHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccn2)s1 ZINC000102741444 560823697 /nfs/dbraw/zinc/82/36/97/560823697.db2.gz VDLKYBLYBIWQTM-SXWSKBOKSA-N -1 0 412.496 3.744 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102803398 560826500 /nfs/dbraw/zinc/82/65/00/560826500.db2.gz PGIMXPUWHIRQMM-UYTDBDHRSA-N -1 0 411.395 3.579 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102804220 560826787 /nfs/dbraw/zinc/82/67/87/560826787.db2.gz CYCORCAOOBAGCG-GHNGSUTGSA-N -1 0 405.366 3.518 50 30 HHEARM N#Cc1ccc([N-]S(=O)(=O)c2c[nH]c(-c3nnc(-c4ccc(F)cc4)o3)c2)cc1 ZINC000096321625 568728807 /nfs/dbraw/zinc/72/88/07/568728807.db2.gz IKWVRZZFWYIEOJ-UHFFFAOYSA-N -1 0 409.402 3.543 50 30 HHEARM CCOc1cc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000096336517 568736795 /nfs/dbraw/zinc/73/67/95/568736795.db2.gz VNEPBDGULRAWKY-INIZCTEOSA-N -1 0 412.423 3.623 50 30 HHEARM N#CC(=C([O-])c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2s1 ZINC000005959256 568832390 /nfs/dbraw/zinc/83/23/90/568832390.db2.gz PCYIRRRCNIRAIA-MRXNPFEDSA-N -1 0 411.508 3.571 50 30 HHEARM Cc1ccc([C@@H](C)NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1C ZINC000031619517 568928576 /nfs/dbraw/zinc/92/85/76/568928576.db2.gz JGJDAHZXZHTXJW-MRXNPFEDSA-N -1 0 418.522 3.895 50 30 HHEARM CCN(CC(=O)[N-]S(=O)(=O)c1ccc(C(C)=O)cc1)Cc1ccc(Cl)cc1 ZINC000084777447 568959209 /nfs/dbraw/zinc/95/92/09/568959209.db2.gz JLIPORZYPUEQFU-UHFFFAOYSA-N -1 0 408.907 3.710 50 30 HHEARM C=CCOc1ccc(/C=C2\SC(=S)N([C@H](CCSC)C(=O)[O-])C2=O)cc1 ZINC000004311636 568960741 /nfs/dbraw/zinc/96/07/41/568960741.db2.gz JLNMAJNQZYMQLN-ADVGAGMGSA-N -1 0 409.554 3.659 50 30 HHEARM COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc(Cl)c1O ZINC000006490534 569059860 /nfs/dbraw/zinc/05/98/60/569059860.db2.gz JNZPQIJXUPXYNY-ZSOIEALJSA-N -1 0 404.831 3.644 50 30 HHEARM Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000006813213 569136780 /nfs/dbraw/zinc/13/67/80/569136780.db2.gz SVRDYKHVGCBJHD-WOOAAIBNSA-N -1 0 413.857 3.935 50 30 HHEARM O=[N+]([O-])c1cc(Br)c([O-])c(C=Nc2ccc(N3CCOCC3)cc2)c1 ZINC000252595505 569296288 /nfs/dbraw/zinc/29/62/88/569296288.db2.gz CBEHOFVPOBZZMW-UHFFFAOYSA-N -1 0 406.236 3.650 50 30 HHEARM O=C([O-])c1ccccc1C(=O)N1C(=O)C(=Nc2ccccc2[N+](=O)[O-])c2ccccc21 ZINC000252621032 569307691 /nfs/dbraw/zinc/30/76/91/569307691.db2.gz MRLBVZKELJBQQG-UHFFFAOYSA-N -1 0 415.361 3.601 50 30 HHEARM N#CCN(C(=O)c1cccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1)C1CC1 ZINC000078714203 569419786 /nfs/dbraw/zinc/41/97/86/569419786.db2.gz SVLNYKOEVCDHFA-UHFFFAOYSA-N -1 0 424.309 3.922 50 30 HHEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccco2)nc1C ZINC000008817937 571121412 /nfs/dbraw/zinc/12/14/12/571121412.db2.gz BQVHSMWSHSCWBX-HNNXBMFYSA-N -1 0 424.434 3.614 50 30 HHEARM Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(=O)[O-])n42)COC(C)(C)C3)cc1 ZINC000009450072 571259939 /nfs/dbraw/zinc/25/99/39/571259939.db2.gz VIEHDRMBMNBCJK-UHFFFAOYSA-N -1 0 423.498 3.681 50 30 HHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)n1 ZINC000009591082 571271841 /nfs/dbraw/zinc/27/18/41/571271841.db2.gz CUTCJUSZYHJMLC-HNNXBMFYSA-N -1 0 423.450 3.639 50 30 HHEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2/C=C/c2ccccc2)cc1 ZINC000025968102 964403239 /nfs/dbraw/zinc/40/32/39/964403239.db2.gz LCFSWKHCGFUUKG-FIIODCPWSA-N -1 0 405.450 3.779 50 30 HHEARM O=C(C=Cc1ccc2c(c1)OCCO2)[N-]S(=O)(=O)c1ccccc1Br ZINC000084507252 969037534 /nfs/dbraw/zinc/03/75/34/969037534.db2.gz NEQYPQKVQBDGBK-SOFGYWHQSA-N -1 0 424.272 3.579 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2csc(-c3cccc(Br)c3)n2)C(=O)O1 ZINC000102500576 969198152 /nfs/dbraw/zinc/19/81/52/969198152.db2.gz CEFQDRBCOCHGJL-JFDDCEBESA-N -1 0 418.268 3.801 50 30 HHEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000101231729 518833493 /nfs/dbraw/zinc/83/34/93/518833493.db2.gz ZAXULOQSDLDUAR-LFVOPCPISA-N -1 0 413.857 3.965 50 30 HHEARM CCN(CC)c1nc(N=NCc2ccc([O-])c([N+](=O)[O-])c2)nc(Nc2ccccc2)n1 ZINC000036020251 520928193 /nfs/dbraw/zinc/92/81/93/520928193.db2.gz PDVOAFIEXJQDIY-FYJGNVAPSA-N -1 0 422.449 3.521 50 30 HHEARM CN(C)N1C(=O)/C(=C/c2cn(CC(=O)[O-])c3ccccc23)S/C1=N\c1ccccc1 ZINC000008450482 521936854 /nfs/dbraw/zinc/93/68/54/521936854.db2.gz FTTQOPDJJRHVOT-WXUMLGSOSA-N -1 0 420.494 3.807 50 30 HHEARM COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)C=C([O-])c1ccccc1 ZINC000100117174 522805887 /nfs/dbraw/zinc/80/58/87/522805887.db2.gz CGSHOFXUQKVINW-UHFFFAOYSA-N -1 0 406.225 3.543 50 30 HHEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000001108671 557181281 /nfs/dbraw/zinc/18/12/81/557181281.db2.gz AZBFGBVIPSSWCB-IBGZPJMESA-N -1 0 418.405 3.553 50 30 HHEARM COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)[O-])c1 ZINC000004952170 557616586 /nfs/dbraw/zinc/61/65/86/557616586.db2.gz JVULAGQHNUFERG-NRFANRHFSA-N -1 0 423.465 3.919 50 30 HHEARM O=C1C(=O)N(c2nccs2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000005595964 557664280 /nfs/dbraw/zinc/66/42/80/557664280.db2.gz NGWOVEFMSOWGLN-INIZCTEOSA-N -1 0 407.407 3.834 50 30 HHEARM O=C([O-])CSC(=Nc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1ccccc1 ZINC000008715203 557801070 /nfs/dbraw/zinc/80/10/70/557801070.db2.gz RXVLHMBUEFLZMR-UHFFFAOYSA-N -1 0 418.418 3.680 50 30 HHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008740979 557803637 /nfs/dbraw/zinc/80/36/37/557803637.db2.gz JZFYGYMRMMQLSJ-SFHVURJKSA-N -1 0 421.840 3.922 50 30 HHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009334267 557837593 /nfs/dbraw/zinc/83/75/93/557837593.db2.gz UDWKVKCJCSUAGW-MRXNPFEDSA-N -1 0 422.422 3.538 50 30 HHEARM CCCOc1ccccc1C1C2=C(CCCC2=O)N(CC(=O)[O-])C2=C1C(=O)CCC2 ZINC000019973738 558316467 /nfs/dbraw/zinc/31/64/67/558316467.db2.gz BDUQESOFKYNSRP-UHFFFAOYSA-N -1 0 409.482 3.973 50 30 HHEARM CCn1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCOCC3)C2=O)c2ccccc21 ZINC000020625037 558394752 /nfs/dbraw/zinc/39/47/52/558394752.db2.gz ZBDQVKSQBBZJIX-LPYMAVHISA-N -1 0 404.466 3.815 50 30 HHEARM Cc1nn2c([n-]1)nc(=O)c1c2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1 ZINC000013576354 558543652 /nfs/dbraw/zinc/54/36/52/558543652.db2.gz QYVJWBHZUYOTJE-YLJYHZDGSA-N -1 0 423.476 3.684 50 30 HHEARM CCc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000005238295 560548835 /nfs/dbraw/zinc/54/88/35/560548835.db2.gz MAMUMKMPDRVKHN-UHFFFAOYSA-N -1 0 404.495 3.910 50 30 HHEARM C=CCn1c(=O)c2ccc(C(=O)N(C)Cc3ccc(OCC)cc3)cc2[n-]c1=S ZINC000018074071 560774724 /nfs/dbraw/zinc/77/47/24/560774724.db2.gz SHFCIIGKAUDLBU-UHFFFAOYSA-N -1 0 409.511 3.542 50 30 HHEARM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000101294471 560791043 /nfs/dbraw/zinc/79/10/43/560791043.db2.gz WRPFQGSOTPIECU-LFVOPCPISA-N -1 0 406.394 3.767 50 30 HHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1 ZINC000102518920 560815692 /nfs/dbraw/zinc/81/56/92/560815692.db2.gz SXGQKFBDHIBAQF-LFVOPCPISA-N -1 0 415.873 3.725 50 30 HHEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccccc2)s1 ZINC000102599942 560817667 /nfs/dbraw/zinc/81/76/67/560817667.db2.gz HVLUCBLCYOFOIX-SXWSKBOKSA-N -1 0 413.480 3.788 50 30 HHEARM COc1ccccc1[C@@H]1C(=C([O-])c2ccc(F)cc2)C(=O)C(=O)N1c1cc(C)on1 ZINC000102803290 560826420 /nfs/dbraw/zinc/82/64/20/560826420.db2.gz ULTNIFOBIKJRJD-LFVOPCPISA-N -1 0 408.385 3.757 50 30 HHEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000102804294 560826811 /nfs/dbraw/zinc/82/68/11/560826811.db2.gz QSUJCLSFPMUXNL-HVESIFNPSA-N -1 0 409.804 3.895 50 30 HHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102804609 560827003 /nfs/dbraw/zinc/82/70/03/560827003.db2.gz COPVHATUVKENNL-GHNGSUTGSA-N -1 0 421.840 3.765 50 30 HHEARM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102797311 560827956 /nfs/dbraw/zinc/82/79/56/560827956.db2.gz QYPATNPUPIMNOH-IDTYTIONSA-N -1 0 413.480 3.543 50 30 HHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000102858326 560831159 /nfs/dbraw/zinc/83/11/59/560831159.db2.gz ISUVXSVYKRFPIY-HVESIFNPSA-N -1 0 416.271 3.517 50 30 HHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000102929346 560834693 /nfs/dbraw/zinc/83/46/93/560834693.db2.gz LCLMGSPUFVLJKI-IBOXJLQUSA-N -1 0 407.407 3.678 50 30 HHEARM COc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000005800490 568735345 /nfs/dbraw/zinc/73/53/45/568735345.db2.gz VTIOWGYPAVSKSI-LJQANCHMSA-N -1 0 408.385 3.914 50 30 HHEARM NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc(C(=O)[O-])cc1 ZINC000003178385 568860111 /nfs/dbraw/zinc/86/01/11/568860111.db2.gz PXQREJSXNWYZKS-UHFFFAOYSA-N -1 0 411.870 3.878 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000001450451 568986043 /nfs/dbraw/zinc/98/60/43/568986043.db2.gz UVDCOPJHGWRKKY-GOSISDBHSA-N -1 0 423.356 3.813 50 30 HHEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ncc(Cl)c(Cl)c2Cl)n1 ZINC000006605977 569071202 /nfs/dbraw/zinc/07/12/02/569071202.db2.gz HCWFDXKNXDPLRE-SSDOTTSWSA-N -1 0 404.662 3.840 50 30 HHEARM N#Cc1cccc(NC(=O)c2c([O-])c3sccc3n(Cc3ccccc3)c2=O)c1 ZINC000065215628 569197525 /nfs/dbraw/zinc/19/75/25/569197525.db2.gz GNTSTJFMNDLKBX-UHFFFAOYSA-N -1 0 401.447 3.941 50 30 HHEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1cc(OC)c(OC)cc1OC ZINC000006166197 569279658 /nfs/dbraw/zinc/27/96/58/569279658.db2.gz NIZCGYVSPLTGGT-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM C=CCN1c2ccc([N-]S(=O)(=O)c3ccc(F)cc3F)cc2OCC(C)(C)C1=O ZINC000009167019 571232923 /nfs/dbraw/zinc/23/29/23/571232923.db2.gz UCRZXCWABNWNTK-UHFFFAOYSA-N -1 0 422.453 3.703 50 30 HHEARM COCc1c(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)sc2cccc(F)c21 ZINC000009244943 571241228 /nfs/dbraw/zinc/24/12/28/571241228.db2.gz KCLBWUFZFDHMMM-LLVKDONJSA-N -1 0 418.471 3.985 50 30 HHEARM CCOc1cc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000009456365 571260281 /nfs/dbraw/zinc/26/02/81/571260281.db2.gz HBPDTLBBQROETM-IBGZPJMESA-N -1 0 424.409 3.772 50 30 HHEARM N#Cc1ccc(OCC(=O)n2cc(C(=O)c3cc(Cl)cc(Cl)c3[O-])cn2)cc1 ZINC000009613224 571273865 /nfs/dbraw/zinc/27/38/65/571273865.db2.gz HIXZUYMAXBEFEC-UHFFFAOYSA-N -1 0 416.220 3.717 50 30 HHEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)NC1=O ZINC000009763369 571284804 /nfs/dbraw/zinc/28/48/04/571284804.db2.gz VYHDKRKOEYVMFQ-KUJOXMSCSA-N -1 0 412.254 3.650 50 30 HHEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1OCC ZINC000015722666 962850289 /nfs/dbraw/zinc/85/02/89/962850289.db2.gz PLZDZTUIRQTJFI-AQTBWJFISA-N -1 0 406.438 3.625 50 30 HHEARM CC(C)(C)c1ccccc1OCC(=O)[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000040129909 519060358 /nfs/dbraw/zinc/06/03/58/519060358.db2.gz MMKUGOKQNYSFBR-UHFFFAOYSA-N -1 0 406.460 3.758 50 30 HHEARM O=C(N=S(=O)([O-])c1ccc(OC(F)(F)F)cc1)Nc1cccc2ncccc21 ZINC000033428888 527159883 /nfs/dbraw/zinc/15/98/83/527159883.db2.gz OUUNXLGDTCKEKZ-UHFFFAOYSA-N -1 0 411.361 3.848 50 30 HHEARM CC(C)(C)C(=O)C1=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004170961 557523835 /nfs/dbraw/zinc/52/38/35/557523835.db2.gz JWVKTDUWXSYLSD-QGZVFWFLSA-N -1 0 418.446 3.550 50 30 HHEARM CC(O)=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@H]1c1ccc(Br)cc1 ZINC000020130864 558337357 /nfs/dbraw/zinc/33/73/57/558337357.db2.gz PZNNKVAGBPNSPZ-INIZCTEOSA-N -1 0 416.227 3.636 50 30 HHEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013570464 558541954 /nfs/dbraw/zinc/54/19/54/558541954.db2.gz REMXYNOYOBWVDD-QGZVFWFLSA-N -1 0 424.434 3.614 50 30 HHEARM C=C(C)CNC(=S)Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1 ZINC000013597943 558547575 /nfs/dbraw/zinc/54/75/75/558547575.db2.gz HYZQZAZXEYBCKW-UHFFFAOYSA-N -1 0 413.528 3.704 50 30 HHEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000017180743 558825145 /nfs/dbraw/zinc/82/51/45/558825145.db2.gz UDWKVKCJCSUAGW-INIZCTEOSA-N -1 0 422.422 3.538 50 30 HHEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@@H]1c1cccnc1 ZINC000013690215 558855419 /nfs/dbraw/zinc/85/54/19/558855419.db2.gz XKWSMBMMNGKYDS-LJQANCHMSA-N -1 0 421.840 3.922 50 30 HHEARM CC/N=C1\S/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(OCC)c2)C(=O)N1CC ZINC000004685363 558895281 /nfs/dbraw/zinc/89/52/81/558895281.db2.gz SGMSBLRHJVGASC-XNSDCXBGSA-N -1 0 412.895 3.514 50 30 HHEARM N#C[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC12CC(C(=O)[O-])C2 ZINC000725240639 559067131 /nfs/dbraw/zinc/06/71/31/559067131.db2.gz SNQRWOKYZUJNPY-LYAYERMMSA-N -1 0 402.450 3.872 50 30 HHEARM CC(C)(C)c1cc(Br)cc(C=Nc2cccc3c(=O)[nH][n-]c(=O)c23)c1O ZINC000013476075 560811012 /nfs/dbraw/zinc/81/10/12/560811012.db2.gz APYVMGBRQCZRFJ-ZVBGSRNCSA-N -1 0 416.275 3.733 50 30 HHEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2)s1 ZINC000102622567 560818377 /nfs/dbraw/zinc/81/83/77/560818377.db2.gz MVILPWUMHAMGDR-REQDGWNSSA-N -1 0 415.521 3.948 50 30 HHEARM CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102732712 560822634 /nfs/dbraw/zinc/82/26/34/560822634.db2.gz REQISZOMSJLGMP-NHFXJNLRSA-N -1 0 415.449 3.810 50 30 HHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccn2)s1 ZINC000102741447 560823633 /nfs/dbraw/zinc/82/36/33/560823633.db2.gz VDLKYBLYBIWQTM-MRPLLJTBSA-N -1 0 412.496 3.744 50 30 HHEARM O=C1C(=O)N(c2nncs2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000102799596 560828246 /nfs/dbraw/zinc/82/82/46/560828246.db2.gz UVIQAHSJIHOTEH-IDTYTIONSA-N -1 0 415.833 3.957 50 30 HHEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1 ZINC000019904642 568585387 /nfs/dbraw/zinc/58/53/87/568585387.db2.gz LMAPSXZOBXTULV-KRWDZBQOSA-N -1 0 403.793 3.532 50 30 HHEARM C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1 ZINC000086056871 568753693 /nfs/dbraw/zinc/75/36/93/568753693.db2.gz RTBCFJSWYQZVHX-GOSISDBHSA-N -1 0 417.490 3.548 50 30 HHEARM C=CCOc1ccc(/C=C2\SC(=S)N([C@@H](CCSC)C(=O)[O-])C2=O)cc1 ZINC000004311635 568960826 /nfs/dbraw/zinc/96/08/26/568960826.db2.gz JLNMAJNQZYMQLN-XFNCEPBJSA-N -1 0 409.554 3.659 50 30 HHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2c[nH]c4ccccc24)O3)CC1 ZINC000019369654 569124422 /nfs/dbraw/zinc/12/44/22/569124422.db2.gz UASXPDPJFZVXLJ-XKZIYDEJSA-N -1 0 403.482 3.627 50 30 HHEARM CCOc1ccc(S(=O)(=O)[N-]C(=O)COc2cccc(OCC(C)C)c2)cc1 ZINC000089991184 569271149 /nfs/dbraw/zinc/27/11/49/569271149.db2.gz KQGODUGDTOOETI-UHFFFAOYSA-N -1 0 407.488 3.844 50 30 HHEARM COc1ccc(CN2C(=O)C[C@@H](C(=O)[O-])S/C2=N\c2ccc(Cl)cc2)cc1 ZINC000002220440 569312916 /nfs/dbraw/zinc/31/29/16/569312916.db2.gz VGMIQLUKTYONIY-XOMICKMZSA-N -1 0 404.875 3.955 50 30 HHEARM CC(C)c1ccc(C=NN[C@@H]2NC(=O)/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)S2)cc1 ZINC000252643877 569318931 /nfs/dbraw/zinc/31/89/31/569318931.db2.gz ZYPQPOKZCRAFFL-IJYTVXAHSA-N -1 0 412.471 3.535 50 30 HHEARM CC(C)c1ccc(C=NN[C@H]2NC(=O)/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)S2)cc1 ZINC000252644078 569318949 /nfs/dbraw/zinc/31/89/49/569318949.db2.gz ZYPQPOKZCRAFFL-PGGBYDNRSA-N -1 0 412.471 3.535 50 30 HHEARM CC(C)c1ccc(C=NN[C@@H]2NC(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)S2)cc1 ZINC000252644076 569318962 /nfs/dbraw/zinc/31/89/62/569318962.db2.gz ZYPQPOKZCRAFFL-OKSNFNSOSA-N -1 0 412.471 3.535 50 30 HHEARM N#Cc1c2c(sc1N1C(=O)C[C@H](Sc3ccccc3C(=O)[O-])C1=O)CCCC2 ZINC000019863019 569431359 /nfs/dbraw/zinc/43/13/59/569431359.db2.gz IQZYBWBKTMTKHW-INIZCTEOSA-N -1 0 412.492 3.621 50 30 HHEARM Cc1nnc([S-])n(N=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)c1=O ZINC000334159086 571050347 /nfs/dbraw/zinc/05/03/47/571050347.db2.gz QESSLWMNABZIFK-UHFFFAOYSA-N -1 0 409.902 3.774 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000008926639 571160300 /nfs/dbraw/zinc/16/03/00/571160300.db2.gz BMXHOSWSWRLACE-INIZCTEOSA-N -1 0 422.422 3.538 50 30 HHEARM C=CCN1c2cc([N-]S(=O)(=O)c3cc(F)ccc3F)ccc2OCC(C)(C)C1=O ZINC000009171056 571233809 /nfs/dbraw/zinc/23/38/09/571233809.db2.gz SRYYKOAXEFFKDC-UHFFFAOYSA-N -1 0 422.453 3.703 50 30 HHEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009358946 571251422 /nfs/dbraw/zinc/25/14/22/571251422.db2.gz UBAYKTVBYHISDG-LJQANCHMSA-N -1 0 424.409 3.685 50 30 HHEARM CCOc1ccc(N=c2sc(C)c([O-])n2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000095351690 969040467 /nfs/dbraw/zinc/04/04/67/969040467.db2.gz AIQOROMRQZDHBU-AWEZNQCLSA-N -1 0 404.513 3.734 50 30 HHEARM COc1cc(C(=O)/C=C\c2ccc(F)c(Br)c2)ccc1OCC(=O)[O-] ZINC000096792859 969051863 /nfs/dbraw/zinc/05/18/63/969051863.db2.gz MQOOUIKEVYRKHQ-UTCJRWHESA-N -1 0 409.207 3.956 50 30 HHEARM COc1cc(C(=O)/C=C\c2cc(Cl)c(OC)c(OC)c2)ccc1OCC(=O)[O-] ZINC000096792861 969051871 /nfs/dbraw/zinc/05/18/71/969051871.db2.gz KKUITPYLJMDQLT-XQRVVYSFSA-N -1 0 406.818 3.725 50 30 HHEARM C=CCn1c(=O)c2ccc(C(=O)N[C@H](C)Cc3cccc(Cl)c3)cc2[n-]c1=S ZINC000040113051 519198381 /nfs/dbraw/zinc/19/83/81/519198381.db2.gz ZMVMQZYUHLRTRL-CYBMUJFWSA-N -1 0 413.930 3.886 50 30 HHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccccc1[N+](=O)[O-] ZINC000100512577 520899257 /nfs/dbraw/zinc/89/92/57/520899257.db2.gz YLJYJZHXPZLJRX-OQKWZONESA-N -1 0 406.427 3.909 50 30 HHEARM COc1cc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc(OC)c1OC(C)=O ZINC000001250092 522000631 /nfs/dbraw/zinc/00/06/31/522000631.db2.gz BVNZEKFKVKFNIJ-RGVLZGJSSA-N -1 0 404.492 3.813 50 30 HHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2c(OC)cc(OC)cc2OC)cc1 ZINC000001473611 557269376 /nfs/dbraw/zinc/26/93/76/557269376.db2.gz KJLSNRDGRUSIAK-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)c(OC)cc2OC)c1 ZINC000006007339 557684207 /nfs/dbraw/zinc/68/42/07/557684207.db2.gz SGHCWBAKXPMQBM-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(OC)c(OC)c1OC ZINC000006166203 557692474 /nfs/dbraw/zinc/69/24/74/557692474.db2.gz CDHRYYDLDMXYKI-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM Cn1ncc(/N=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)c1C(=O)NCc1ccco1 ZINC000002798403 557762148 /nfs/dbraw/zinc/76/21/48/557762148.db2.gz LEEYPCJSZMJKHB-FSJBWODESA-N -1 0 418.409 3.652 50 30 HHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000012413038 558401407 /nfs/dbraw/zinc/40/14/07/558401407.db2.gz WNHAPTSSAIGBCZ-XLNRJJMWSA-N -1 0 406.427 3.909 50 30 HHEARM Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2nnn[n-]2)c1 ZINC000013286116 558529429 /nfs/dbraw/zinc/52/94/29/558529429.db2.gz RNSIUIAGUYHYDI-YVCOGYDTSA-N -1 0 421.511 3.687 50 30 HHEARM Cc1nn2c([n-]1)nc(=O)c1c2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1 ZINC000013576351 558543626 /nfs/dbraw/zinc/54/36/26/558543626.db2.gz QYVJWBHZUYOTJE-XLIONFOSSA-N -1 0 423.476 3.684 50 30 HHEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)NC1=O ZINC000016115169 558772488 /nfs/dbraw/zinc/77/24/88/558772488.db2.gz SCHYXLPKUTWRJI-QSEIOMAKSA-N -1 0 412.254 3.650 50 30 HHEARM O=C([O-])[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(Cl)cc2)S1 ZINC000018102217 558831261 /nfs/dbraw/zinc/83/12/61/558831261.db2.gz ZKZZWSBHLNIRGN-BSBNDGSWSA-N -1 0 418.858 3.675 50 30 HHEARM Cc1nn(-c2ccccc2)c(C)c1C(=O)[N-]S(=O)(=O)c1ccc(F)c2ncccc12 ZINC000058168012 558907507 /nfs/dbraw/zinc/90/75/07/558907507.db2.gz JGWGTDINSXBVJS-UHFFFAOYSA-N -1 0 424.457 3.870 50 30 HHEARM Cc1ccc([N-]/N=C(\C(=O)OC(C)(C)C)S(=O)(=O)c2cccnc2Cl)cc1 ZINC000096511622 559111137 /nfs/dbraw/zinc/11/11/37/559111137.db2.gz OEUGJUGSINHZHL-CJLVFECKSA-N -1 0 409.895 3.584 50 30 HHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1Br ZINC000101490280 560795938 /nfs/dbraw/zinc/79/59/38/560795938.db2.gz TYZWCRMYZVEUJA-XDJHFCHBSA-N -1 0 402.208 3.548 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccccc2F)s1 ZINC000102435369 560811174 /nfs/dbraw/zinc/81/11/74/560811174.db2.gz AMFZJCHVEXGWJT-UYTDBDHRSA-N -1 0 413.405 3.751 50 30 HHEARM O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000102558542 560817887 /nfs/dbraw/zinc/81/78/87/560817887.db2.gz RGYDFUIXAYPPLJ-LFVOPCPISA-N -1 0 401.378 3.616 50 30 HHEARM COc1ccc(Cl)cc1C([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@H]1c1cccnc1 ZINC000102742792 560823665 /nfs/dbraw/zinc/82/36/65/560823665.db2.gz PGOSFQJDPHJACM-WOOAAIBNSA-N -1 0 421.840 3.765 50 30 HHEARM CCCCCCC[C@]1(C)NC(=O)N([N-]C(=O)c2csc(-c3ccco3)n2)C1=O ZINC000102931847 560835616 /nfs/dbraw/zinc/83/56/16/560835616.db2.gz ZEZFBRUBTXZLNG-IBGZPJMESA-N -1 0 404.492 3.719 50 30 HHEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCCO2)[C@@H]1CCCC[C@@H]1C(F)(F)F ZINC000048536333 568443128 /nfs/dbraw/zinc/44/31/28/568443128.db2.gz XQNYJPFOBKZIFG-OLZOCXBDSA-N -1 0 407.410 3.862 50 30 HHEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCCO2)[C@@H]1CCCC[C@H]1C(F)(F)F ZINC000048536336 568443187 /nfs/dbraw/zinc/44/31/87/568443187.db2.gz XQNYJPFOBKZIFG-CHWSQXEVSA-N -1 0 407.410 3.862 50 30 HHEARM COc1cccc(CN=Nc2ccc([N+](=O)[O-])cn2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000012364005 568509775 /nfs/dbraw/zinc/50/97/75/568509775.db2.gz RVDABQVTEZSHKK-FOKLQQMPSA-N -1 0 422.397 3.722 50 30 HHEARM CCN(CC(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1)Cc1ccc(Cl)cc1 ZINC000095406416 568606275 /nfs/dbraw/zinc/60/62/75/568606275.db2.gz YRYIEQJXRGPYRH-UHFFFAOYSA-N -1 0 405.907 3.520 50 30 HHEARM COCc1cc(C)nc(N=NCc2cc(Cl)c([O-])c(Br)c2)c1C#N ZINC000096006213 568682634 /nfs/dbraw/zinc/68/26/34/568682634.db2.gz WNFJKCMZKFJCDU-SCDVKCJHSA-N -1 0 409.671 3.976 50 30 HHEARM COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1 ZINC000006213828 569033231 /nfs/dbraw/zinc/03/32/31/569033231.db2.gz YTMKWWTVGUVVPZ-UHFFFAOYSA-N -1 0 407.451 3.620 50 30 HHEARM C=CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000006412947 569046944 /nfs/dbraw/zinc/04/69/44/569046944.db2.gz YFLZMFABUCWENS-IBGZPJMESA-N -1 0 406.394 3.924 50 30 HHEARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4cccc(C#N)c4)c3=O)n2)cc1 ZINC000252460530 569286739 /nfs/dbraw/zinc/28/67/39/569286739.db2.gz GDBHRMFFXGJKAG-UHFFFAOYSA-N -1 0 416.466 3.881 50 30 HHEARM O=c1c(N=Nc2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000252617104 569301578 /nfs/dbraw/zinc/30/15/78/569301578.db2.gz KMGIMTIFKQRPHD-UHFFFAOYSA-N -1 0 403.373 3.953 50 30 HHEARM COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Cl)c1O ZINC000002230838 569319717 /nfs/dbraw/zinc/31/97/17/569319717.db2.gz SGPBBDUPVGAAGI-KICHGUGOSA-N -1 0 418.858 3.986 50 30 HHEARM COc1ccc(-c2nc(NCc3ccc(Cn4cccn4)cc3)[n-]c(=O)c2C#N)cc1 ZINC000040130059 571182016 /nfs/dbraw/zinc/18/20/16/571182016.db2.gz FGFORNIWGZYDHU-UHFFFAOYSA-N -1 0 412.453 3.586 50 30 HHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000009041905 571214964 /nfs/dbraw/zinc/21/49/64/571214964.db2.gz WFCWGSMLBFQPSJ-GHNGSUTGSA-N -1 0 417.820 3.766 50 30 HHEARM C=CCN1c2ccc([N-]S(=O)(=O)c3cc(F)ccc3F)cc2OCC(C)(C)C1=O ZINC000009166771 571232873 /nfs/dbraw/zinc/23/28/73/571232873.db2.gz ZKEMPOQZUJDLQQ-UHFFFAOYSA-N -1 0 422.453 3.703 50 30 HHEARM CCOc1cccc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)c1OCC(=O)[O-] ZINC000009234915 571240062 /nfs/dbraw/zinc/24/00/62/571240062.db2.gz LYYVHQIMOFGQBX-FOKLQQMPSA-N -1 0 411.483 3.930 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000009328870 571248465 /nfs/dbraw/zinc/24/84/65/571248465.db2.gz KSVNMRUNCKPWDR-IBGZPJMESA-N -1 0 419.393 3.983 50 30 HHEARM CCOC(=O)C(C#N)=C([O-])c1ccc(NC(=O)c2ccc(Br)cc2)cc1 ZINC000016134218 962956197 /nfs/dbraw/zinc/95/61/97/962956197.db2.gz GGYUGIHGAVGDFA-INIZCTEOSA-N -1 0 415.243 3.587 50 30 HHEARM O=C([N-]S(=O)(=O)C=Cc1ccccc1)c1ccc(-n2cnc3ccccc32)nc1 ZINC000095455059 969040093 /nfs/dbraw/zinc/04/00/93/969040093.db2.gz OJMVYHSWGYSYLB-OUKQBFOZSA-N -1 0 404.451 3.726 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)C(=O)O1 ZINC000022344478 520852406 /nfs/dbraw/zinc/85/24/06/520852406.db2.gz JBGJDJZKSQNMJN-YQNAPEKISA-N -1 0 422.277 3.787 50 30 HHEARM CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)S2)cc1 ZINC000033931545 520860682 /nfs/dbraw/zinc/86/06/82/520860682.db2.gz VUDGWRMCRODBMU-MHWRWJLKSA-N -1 0 415.427 3.599 50 30 HHEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C\c2cn(C)c4ccccc24)O3)CC1 ZINC000022935532 521687508 /nfs/dbraw/zinc/68/75/08/521687508.db2.gz MKKUYWVNQPLTQE-OEAKJJBVSA-N -1 0 417.509 3.638 50 30 HHEARM Cc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2C)cc1C ZINC000013661153 525972779 /nfs/dbraw/zinc/97/27/79/525972779.db2.gz TXLADILENRKEAD-JEBJBBSMSA-N -1 0 411.483 3.592 50 30 HHEARM O=C(CSc1ccc(F)c(F)c1)[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000048535968 527159030 /nfs/dbraw/zinc/15/90/30/527159030.db2.gz RLJYHDQQMQPANO-UHFFFAOYSA-N -1 0 415.439 3.564 50 30 HHEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000009122892 527585094 /nfs/dbraw/zinc/58/50/94/527585094.db2.gz WFCWGSMLBFQPSJ-SELCWUDQSA-N -1 0 417.820 3.766 50 30 HHEARM CCc1ccc([C@@H]2c3c(=O)nc4[n-]c(C)nn4c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004386164 557549953 /nfs/dbraw/zinc/54/99/53/557549953.db2.gz HZHKNLOXOFJJEO-KRWDZBQOSA-N -1 0 403.486 3.901 50 30 HHEARM COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1Cl ZINC000019913913 558307032 /nfs/dbraw/zinc/30/70/32/558307032.db2.gz HFNNLFWKEJULIK-UHFFFAOYSA-N -1 0 415.873 3.847 50 30 HHEARM COc1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000018137185 558832000 /nfs/dbraw/zinc/83/20/00/558832000.db2.gz JXKQFXNUKVLITQ-DARPEHSRSA-N -1 0 415.409 3.822 50 30 HHEARM O=c1c(N=Nc2ccc(O)cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000100005969 559128517 /nfs/dbraw/zinc/12/85/17/559128517.db2.gz VXEXWIIFKNCUSL-ATJXCDBQSA-N -1 0 401.382 3.519 50 30 HHEARM Cc1cc(C)nc(N=NCc2cc(Br)c([O-])c(Br)c2)n1 ZINC000004897930 559199192 /nfs/dbraw/zinc/19/91/92/559199192.db2.gz GPSAZPLLFMJFSF-OMCISZLKSA-N -1 0 400.074 3.770 50 30 HHEARM COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3cccc(Cl)c3)cc2)nn1 ZINC000100689559 559256279 /nfs/dbraw/zinc/25/62/79/559256279.db2.gz JPNRULCQUYBBPM-UDWIEESQSA-N -1 0 402.863 3.690 50 30 HHEARM O=[N+]([O-])c1ccc([O-])c(C=Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 ZINC000252461467 559277245 /nfs/dbraw/zinc/27/72/45/559277245.db2.gz MRLMTFCKEMNXJO-UHFFFAOYSA-N -1 0 403.460 3.616 50 30 HHEARM Cc1ccc(-c2nc(S[C@H](C)C(=O)Nc3ccc(F)cc3)[n-]c(=O)c2C#N)cc1 ZINC000005238318 560548880 /nfs/dbraw/zinc/54/88/80/560548880.db2.gz AOGKZYAWQRAIPD-CYBMUJFWSA-N -1 0 408.458 3.875 50 30 HHEARM CCCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102705413 560820536 /nfs/dbraw/zinc/82/05/36/560820536.db2.gz DCTHGMQWFZTKNR-WOOAAIBNSA-N -1 0 408.410 3.991 50 30 HHEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000102805292 560827164 /nfs/dbraw/zinc/82/71/64/560827164.db2.gz WUVGHHPGLUVUII-SXWSKBOKSA-N -1 0 401.831 3.719 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102800582 560828524 /nfs/dbraw/zinc/82/85/24/560828524.db2.gz KYDIVMZZFKJDOO-WOOAAIBNSA-N -1 0 419.393 3.826 50 30 HHEARM O=C1C(=O)N(c2nncs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1cccs1 ZINC000102800527 560828540 /nfs/dbraw/zinc/82/85/40/560828540.db2.gz OLOHCOANCCXIBT-MNWMYKRDSA-N -1 0 403.872 3.879 50 30 HHEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000020083170 568587625 /nfs/dbraw/zinc/58/76/25/568587625.db2.gz PNDHZODUOGZYKK-KRWDZBQOSA-N -1 0 403.793 3.532 50 30 HHEARM CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccccc1C#N ZINC000002769652 568807342 /nfs/dbraw/zinc/80/73/42/568807342.db2.gz ZAAMUXXNGDGDLD-SFHVURJKSA-N -1 0 415.478 3.690 50 30 HHEARM C#Cc1cccc([N-]S(=O)(=O)c2cc(Br)ccc2Br)c1 ZINC000012541934 568848758 /nfs/dbraw/zinc/84/87/58/568848758.db2.gz HPQZSCSAGRWIBJ-UHFFFAOYSA-N -1 0 415.106 3.994 50 30 HHEARM NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1cccc(C(=O)[O-])c1 ZINC000003220533 568863490 /nfs/dbraw/zinc/86/34/90/568863490.db2.gz OMIMCTKBQJVVDO-UHFFFAOYSA-N -1 0 411.870 3.878 50 30 HHEARM CC1(C)Cc2nc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)c(C#N)cc2C(=O)C1 ZINC000003248499 568866139 /nfs/dbraw/zinc/86/61/39/568866139.db2.gz SXCGXYOUUSELOX-UHFFFAOYSA-N -1 0 409.467 3.537 50 30 HHEARM CCOc1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000007995183 568967388 /nfs/dbraw/zinc/96/73/88/568967388.db2.gz KUWWDXIEMUIDNZ-UHFFFAOYSA-N -1 0 406.467 3.850 50 30 HHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1O ZINC000014011115 569001289 /nfs/dbraw/zinc/00/12/89/569001289.db2.gz CVUNVIUZUNNCIG-UNOMPAQXSA-N -1 0 420.465 3.803 50 30 HHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)c1 ZINC000006160818 569015898 /nfs/dbraw/zinc/01/58/98/569015898.db2.gz BLWZVQBAXDSFQA-IBGZPJMESA-N -1 0 408.385 3.914 50 30 HHEARM COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1 ZINC000006316892 569040320 /nfs/dbraw/zinc/04/03/20/569040320.db2.gz NXPPEGRMCKMXLL-UHFFFAOYSA-N -1 0 407.451 3.620 50 30 HHEARM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000006444674 569052908 /nfs/dbraw/zinc/05/29/08/569052908.db2.gz XITIDUPJMQRZCV-QGZVFWFLSA-N -1 0 423.450 3.787 50 30 HHEARM COc1ccccc1[C@@H]1C(=C([O-])c2ccc(F)cc2)C(=O)C(=O)N1c1cc(C)on1 ZINC000006565263 569066264 /nfs/dbraw/zinc/06/62/64/569066264.db2.gz HZVSSRCYFQNUHP-LJQANCHMSA-N -1 0 408.385 3.914 50 30 HHEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000252460715 569286740 /nfs/dbraw/zinc/28/67/40/569286740.db2.gz HQYDDFCJPZCFMP-UHFFFAOYSA-N -1 0 406.427 3.909 50 30 HHEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=Cc3nc4ccccc4n3C)cc2)n1 ZINC000252589319 569294847 /nfs/dbraw/zinc/29/48/47/569294847.db2.gz AIRIKWIDGZVPRP-UHFFFAOYSA-N -1 0 420.498 3.532 50 30 HHEARM N#Cc1cc(Br)cnc1[N-]S(=O)(=O)Cc1ccccc1C(F)(F)F ZINC000225396139 569393515 /nfs/dbraw/zinc/39/35/15/569393515.db2.gz IHNBWJATQSFBIB-UHFFFAOYSA-N -1 0 420.210 3.676 50 30 HHEARM C=CCN1c2ccc([N-]S(=O)(=O)c3ccc(C)s3)cc2OCC(C)(C)C1=O ZINC000009167036 571232964 /nfs/dbraw/zinc/23/29/64/571232964.db2.gz GQDHURVEAKRPAO-UHFFFAOYSA-N -1 0 406.529 3.795 50 30 HHEARM O=C([O-])CCn1cc(/C=C/C(=O)c2cccs2)c(-c2ccc3c(c2)OCCO3)n1 ZINC000005786101 960779278 /nfs/dbraw/zinc/77/92/78/960779278.db2.gz ATICSJROXRCZCW-HWKANZROSA-N -1 0 410.451 3.754 50 30 HHEARM O=C([O-])CCn1cc(/C=C\C(=O)c2cccs2)c(-c2ccc3c(c2)OCCO3)n1 ZINC000096838199 969051751 /nfs/dbraw/zinc/05/17/51/969051751.db2.gz ATICSJROXRCZCW-HYXAFXHYSA-N -1 0 410.451 3.754 50 30 HHEARM C#CCOc1c(Cl)cc(/C=C\C(=O)c2ccc(OCC(=O)[O-])cc2)cc1OC ZINC000096792552 969051938 /nfs/dbraw/zinc/05/19/38/969051938.db2.gz VIOOYBLEYKIBLT-WTKPLQERSA-N -1 0 400.814 3.720 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2csc(-c3cccc(Br)c3)n2)C(=O)O1 ZINC000105640413 969253457 /nfs/dbraw/zinc/25/34/57/969253457.db2.gz CEFQDRBCOCHGJL-KJPDOMRESA-N -1 0 418.268 3.801 50 30 HHEARM C/N=C1/S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)N1C ZINC000038159614 518571099 /nfs/dbraw/zinc/57/10/99/518571099.db2.gz MYRBBWATUQCRHG-CXSMVCKMSA-N -1 0 412.467 3.504 50 30 HHEARM C=CCSc1nnc([N-]C(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)s1 ZINC000046086259 519088870 /nfs/dbraw/zinc/08/88/70/519088870.db2.gz WUEBCZYCPDPMTH-UHFFFAOYSA-N -1 0 404.473 3.741 50 30 HHEARM CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N(CC(=O)[O-])C2=O)C1=O ZINC000100833567 520051530 /nfs/dbraw/zinc/05/15/30/520051530.db2.gz CBSYMQASGVRUCN-MSUUIHNZSA-N -1 0 418.540 3.660 50 30 HHEARM COc1cccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c1 ZINC000100532576 526137532 /nfs/dbraw/zinc/13/75/32/526137532.db2.gz XIIPUKOFPIOSAV-FLFQWRMESA-N -1 0 415.409 3.822 50 30 HHEARM Cc1csc(C(C#N)=C([O-])COC(=O)COc2ccc3oc4c(c3c2)CCCC4)n1 ZINC000009245519 526426533 /nfs/dbraw/zinc/42/65/33/526426533.db2.gz FKVDIUBKKDYXPW-QGZVFWFLSA-N -1 0 424.478 3.875 50 30 HHEARM N#C[C@H](c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[n-]c2=O)cc1Cl ZINC000000607814 557018997 /nfs/dbraw/zinc/01/89/97/557018997.db2.gz ZSZFUDFOPOMEET-GFCCVEGCSA-N -1 0 407.644 3.536 50 30 investigational HHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccnc2)s1 ZINC000000799381 557084337 /nfs/dbraw/zinc/08/43/37/557084337.db2.gz SNKBNWAFCFZOJZ-MRXNPFEDSA-N -1 0 424.457 3.979 50 30 HHEARM C/N=C1\S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)N1C ZINC000002156075 557320148 /nfs/dbraw/zinc/32/01/48/557320148.db2.gz MYRBBWATUQCRHG-ZSMCLDEPSA-N -1 0 412.467 3.504 50 30 HHEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccs3)cc2)n1 ZINC000005090760 557634621 /nfs/dbraw/zinc/63/46/21/557634621.db2.gz KKKJYPRCZYWBOV-KTKRTIGZSA-N -1 0 414.512 3.764 50 30 HHEARM O=C([O-])CCC(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1 ZINC000017092577 558821110 /nfs/dbraw/zinc/82/11/10/558821110.db2.gz JIQWKEYKLKAMFX-UHFFFAOYSA-N -1 0 421.265 3.710 50 30 HHEARM COc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1SCC(=O)[O-] ZINC000058161421 558905441 /nfs/dbraw/zinc/90/54/41/558905441.db2.gz FWANKBDGFYFHMY-FNORWQNLSA-N -1 0 418.467 3.794 50 30 HHEARM CCOc1cccc2c1OCC(C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1F)=C2 ZINC000058404654 558924351 /nfs/dbraw/zinc/92/43/51/558924351.db2.gz KSBAODWVZFVTGN-UHFFFAOYSA-N -1 0 411.838 3.999 50 30 HHEARM CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(OC)cc3)cc2)s1 ZINC000004732529 559033223 /nfs/dbraw/zinc/03/32/23/559033223.db2.gz NAPCAUNBIHWTSN-XDHOZWIPSA-N -1 0 402.501 3.661 50 30 HHEARM CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000096287851 559108732 /nfs/dbraw/zinc/10/87/32/559108732.db2.gz SPBCRMDLNNKOAQ-HXUWFJFHSA-N -1 0 412.442 3.754 50 30 HHEARM Cc1ccc(-c2nc(SCC(=O)Nc3cc(C)cc(C)c3)[n-]c(=O)c2C#N)cc1 ZINC000005238305 560548792 /nfs/dbraw/zinc/54/87/92/560548792.db2.gz FRZDNRJQTAYXRJ-UHFFFAOYSA-N -1 0 404.495 3.965 50 30 HHEARM O=c1[nH][nH]c2c1[C@@H](c1cc([N+](=O)[O-])ccc1[O-])C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196312 560782592 /nfs/dbraw/zinc/78/25/92/560782592.db2.gz UWVVIVXQLCQOEY-FVMDXXJSSA-N -1 0 424.438 3.749 50 30 HHEARM O=C(Nc1ccc([N+](=O)[O-])cc1[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000101902522 560803870 /nfs/dbraw/zinc/80/38/70/560803870.db2.gz WKLNXLANQRQJJG-UHFFFAOYSA-N -1 0 400.153 3.707 50 30 HHEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccco2)s1 ZINC000102738951 560824835 /nfs/dbraw/zinc/82/48/35/560824835.db2.gz YDYPONREOIFQBR-MNWMYKRDSA-N -1 0 401.469 3.942 50 30 HHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)c1 ZINC000102895072 560833209 /nfs/dbraw/zinc/83/32/09/560833209.db2.gz GRTKJPZBEFVESA-WOOAAIBNSA-N -1 0 408.385 3.757 50 30 HHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1 ZINC000102934633 560835729 /nfs/dbraw/zinc/83/57/29/560835729.db2.gz RNGUDDNYBYBHKN-WOOAAIBNSA-N -1 0 408.385 3.757 50 30 HHEARM CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000020029438 568586479 /nfs/dbraw/zinc/58/64/79/568586479.db2.gz BPWZHFAPXHXPFW-NRFANRHFSA-N -1 0 423.465 3.837 50 30 HHEARM COc1ccc(OCc2cc(C=Nn3c(=S)[n-]nc3C(F)F)ccc2OC)cc1 ZINC000002791249 568809875 /nfs/dbraw/zinc/80/98/75/568809875.db2.gz PLTVCOBYTGKSBL-LSHDLFTRSA-N -1 0 420.441 3.983 50 30 HHEARM N#CC(=C([O-])c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2s1 ZINC000005959252 568832139 /nfs/dbraw/zinc/83/21/39/568832139.db2.gz PCYIRRRCNIRAIA-INIZCTEOSA-N -1 0 411.508 3.571 50 30 HHEARM Cc1ccc([C@H](C)NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1C ZINC000031619520 568928680 /nfs/dbraw/zinc/92/86/80/568928680.db2.gz JGJDAHZXZHTXJW-INIZCTEOSA-N -1 0 418.522 3.895 50 30 HHEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1O ZINC000014011186 569000941 /nfs/dbraw/zinc/00/09/41/569000941.db2.gz BWDLYZYEMYDASH-UNOMPAQXSA-N -1 0 420.465 3.803 50 30 HHEARM O=C1c2ccccc2C(=O)N1N=Cc1cc(Br)cc(Br)c1[O-] ZINC000254839374 569013420 /nfs/dbraw/zinc/01/34/20/569013420.db2.gz HQGQFDIUHQQQJD-UHFFFAOYSA-N -1 0 424.048 3.547 50 30 HHEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)c1 ZINC000102718412 569041353 /nfs/dbraw/zinc/04/13/53/569041353.db2.gz XMIBPMHSCLFJSC-WOOAAIBNSA-N -1 0 408.385 3.757 50 30 HHEARM N#Cc1c(SCC(=O)NCC(=O)[O-])nc(-c2cccs2)cc1-c1ccccc1 ZINC000008382667 569389716 /nfs/dbraw/zinc/38/97/16/569389716.db2.gz HAWUYRKTUPMGJX-UHFFFAOYSA-N -1 0 409.492 3.642 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000008772078 571117676 /nfs/dbraw/zinc/11/76/76/571117676.db2.gz QSECRTBLUCSPOD-SFHVURJKSA-N -1 0 423.356 3.813 50 30 HHEARM CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000009042045 571214978 /nfs/dbraw/zinc/21/49/78/571214978.db2.gz BXZAAOBGHKFHNM-OAHLLOKOSA-N -1 0 415.405 3.507 50 30 HHEARM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(F)cc3F)ccc2OCC(C)(C)C1=O ZINC000009171280 571233783 /nfs/dbraw/zinc/23/37/83/571233783.db2.gz JZKMABGJMHTTME-UHFFFAOYSA-N -1 0 422.453 3.703 50 30 HHEARM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccnc2)cc1 ZINC000009361412 571251620 /nfs/dbraw/zinc/25/16/20/571251620.db2.gz FGENANLTPYLUOV-FQEVSTJZSA-N -1 0 419.437 3.950 50 30 HHEARM O=C([O-])[C@@](F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000100912180 571317825 /nfs/dbraw/zinc/31/78/25/571317825.db2.gz WQGCEBYITZDYHZ-UWTATZPHSA-N -1 0 409.073 3.706 50 30 HHEARM O=C(C=Cc1ccccc1Br)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000084494413 969037898 /nfs/dbraw/zinc/03/78/98/969037898.db2.gz ZVNDNEQZPYMUDJ-VMPITWQZSA-N -1 0 424.272 3.579 50 30 HHEARM O=C([O-])c1ccccc1C(=O)N1c2ccccc2/C(=N/c2ccccc2[N+](=O)[O-])C1=O ZINC000008385859 518201598 /nfs/dbraw/zinc/20/15/98/518201598.db2.gz MRLBVZKELJBQQG-NMWGTECJSA-N -1 0 415.361 3.601 50 30 HHEARM CC(C)(C)c1nnc(NN=Cc2ccc(-c3ccc(Br)cc3)o2)[n-]c1=O ZINC000015230837 519120945 /nfs/dbraw/zinc/12/09/45/519120945.db2.gz HEEFZWOMXROKKO-KEBDBYFISA-N -1 0 416.279 3.931 50 30 HHEARM CCOc1cc(C=NNc2cccc(C(=O)[O-])c2)c(Br)cc1OC(C)=O ZINC000032465122 520646500 /nfs/dbraw/zinc/64/65/00/520646500.db2.gz YMQDYRCPGWUMPW-JMIUGGIZSA-N -1 0 421.247 3.917 50 30 HHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc2)C(=O)O1 ZINC000022344486 520852545 /nfs/dbraw/zinc/85/25/45/520852545.db2.gz JBGJDJZKSQNMJN-ODINRWKCSA-N -1 0 422.277 3.787 50 30 HHEARM COc1cc(/C=C2\CCc3cc(OC(C)(C)C(=O)[O-])ccc3C2=O)cc2c1OCCO2 ZINC000098055722 521966991 /nfs/dbraw/zinc/96/69/91/521966991.db2.gz JHCNKJWDLWKOEI-MHWRWJLKSA-N -1 0 424.449 3.921 50 30 HHEARM COc1cc(CN=Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc([N+](=O)[O-])c1[O-] ZINC000031854475 522006884 /nfs/dbraw/zinc/00/68/84/522006884.db2.gz GUBLCNOQNYJEJS-LSCVHKIXSA-N -1 0 415.387 3.787 50 30 HHEARM COc1ccc(S(=O)(=O)[N-]C(=O)C2(c3ccc(F)cc3)CCC2)c([N+](=O)[O-])c1 ZINC000048566832 524997357 /nfs/dbraw/zinc/99/73/57/524997357.db2.gz LGZNAIDZRNZBLS-UHFFFAOYSA-N -1 0 408.407 3.510 50 30 HHEARM COc1ccc2c(c1)[nH]c1c2nc([O-])n(/N=C/c2ccc(Cl)cc2Cl)c1=O ZINC000017016442 525596822 /nfs/dbraw/zinc/59/68/22/525596822.db2.gz QATJSFODVKBGPL-ODCIPOBUSA-N -1 0 403.225 3.781 50 30 HHEARM O=C1Nc2ccccc2/C1=N/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000001036697 527089987 /nfs/dbraw/zinc/08/99/87/527089987.db2.gz HGVZIVPEFORADV-CNHKJKLMSA-N -1 0 423.064 3.693 50 30 HHEARM N#Cc1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000004578389 557569848 /nfs/dbraw/zinc/56/98/48/557569848.db2.gz YLUCYUXGDUKTCU-DAFNUICNSA-N -1 0 410.393 3.685 50 30 HHEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(N(C)C)cc2)cc(OC)c1OC ZINC000005328505 557645079 /nfs/dbraw/zinc/64/50/79/557645079.db2.gz CSQXADZDQPHMPC-CIAFOILYSA-N -1 0 413.503 3.582 50 30 HHEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000006813817 557724568 /nfs/dbraw/zinc/72/45/68/557724568.db2.gz ASXZZUCPFNQZGN-MRXNPFEDSA-N -1 0 407.407 3.834 50 30 HHEARM O=C(NC1CCCCCC1)c1ccc2c(c1)[n-]c(=S)n(C[C@H]1CCCO1)c2=O ZINC000002970845 557775157 /nfs/dbraw/zinc/77/51/57/557775157.db2.gz SWEHSZRYUCCSCR-MRXNPFEDSA-N -1 0 401.532 3.892 50 30 HHEARM C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000011990726 558306383 /nfs/dbraw/zinc/30/63/83/558306383.db2.gz BMGPUVPHABQBAF-BIBRTQAFSA-N -1 0 409.467 3.531 50 30 HHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(C(=O)OCCC)cc2)c1=O ZINC000100551162 558482746 /nfs/dbraw/zinc/48/27/46/558482746.db2.gz CUKVXJRCLAGDMJ-UHFFFAOYSA-N -1 0 406.438 3.712 50 30 HHEARM O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1 ZINC000017731046 558827776 /nfs/dbraw/zinc/82/77/76/558827776.db2.gz FHSXHCJNMSZXBU-FQEVSTJZSA-N -1 0 409.438 3.616 50 30 HHEARM CCCCCCCCCCCCn1c(SCC(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000100502555 559135811 /nfs/dbraw/zinc/13/58/11/559135811.db2.gz BAHPSKQBSBLMAT-UHFFFAOYSA-N -1 0 424.567 3.521 50 30 HHEARM O=c1c(N=Nc2ccc(O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000100506210 559135922 /nfs/dbraw/zinc/13/59/22/559135922.db2.gz IZOMUFOHTMFGDL-ATJXCDBQSA-N -1 0 401.382 3.519 50 30 HHEARM Cc1cc(C)nc(N=NCc2cc(Br)cc(Br)c2[O-])n1 ZINC000004872004 559194509 /nfs/dbraw/zinc/19/45/09/559194509.db2.gz ULJQQRNLDQMXQZ-OMCISZLKSA-N -1 0 400.074 3.770 50 30 HHEARM O=C1CCCCC1=CNc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1 ZINC000100436536 559201990 /nfs/dbraw/zinc/20/19/90/559201990.db2.gz UJFIQSDCHCDASH-FYWRMAATSA-N -1 0 408.483 3.870 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000005052337 559237118 /nfs/dbraw/zinc/23/71/18/559237118.db2.gz RVOXZZNFFSKDNA-MRXNPFEDSA-N -1 0 411.395 3.736 50 30 HHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccccc2C(=O)OCCC)c1=O ZINC000100671084 559253271 /nfs/dbraw/zinc/25/32/71/559253271.db2.gz YPEGKGLYQCCKPD-UHFFFAOYSA-N -1 0 406.438 3.712 50 30 HHEARM CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(C)cc([N+](=O)[O-])c3[O-])cc2)CC1 ZINC000004121769 560735186 /nfs/dbraw/zinc/73/51/86/560735186.db2.gz PNSYALBWPRJZGD-HZHRSRAPSA-N -1 0 410.474 3.808 50 30 HHEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1 ZINC000102546183 560814622 /nfs/dbraw/zinc/81/46/22/560814622.db2.gz ZIRHRTVAKCKLLF-MRJHHRETSA-N -1 0 409.482 3.790 50 30 HHEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2)s1 ZINC000102622563 560818321 /nfs/dbraw/zinc/81/83/21/560818321.db2.gz MVILPWUMHAMGDR-MNWMYKRDSA-N -1 0 415.521 3.948 50 30 HHEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102804613 560826967 /nfs/dbraw/zinc/82/69/67/560826967.db2.gz COPVHATUVKENNL-SELCWUDQSA-N -1 0 421.840 3.765 50 30 HHEARM COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000104181134 560849345 /nfs/dbraw/zinc/84/93/45/560849345.db2.gz WUVSCAHVDFRUSF-HVESIFNPSA-N -1 0 410.426 3.917 50 30 HHEARM COC(=O)c1ccc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)[O-])c2)cc1 ZINC000005269561 568442999 /nfs/dbraw/zinc/44/29/99/568442999.db2.gz QFKJYAVUBBJXDJ-WEVVVXLNSA-N -1 0 400.452 3.696 50 30 HHEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccc1Cl)O2 ZINC000020533471 568629502 /nfs/dbraw/zinc/62/95/02/568629502.db2.gz BCXRNANGAZVHLZ-MOSHPQCFSA-N -1 0 417.889 3.757 50 30 HHEARM C/N=C1/S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)N1C ZINC000005789223 568733393 /nfs/dbraw/zinc/73/33/93/568733393.db2.gz MYRBBWATUQCRHG-FYQLEFRXSA-N -1 0 412.467 3.504 50 30 HHEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000001450450 568986070 /nfs/dbraw/zinc/98/60/70/568986070.db2.gz UVDCOPJHGWRKKY-SFHVURJKSA-N -1 0 423.356 3.813 50 30 HHEARM COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc1OC(F)F ZINC000008322871 568990575 /nfs/dbraw/zinc/99/05/75/568990575.db2.gz IUGKFQBBDSWOMG-ZZXKWVIFSA-N -1 0 408.353 3.665 50 30 HHEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)cc(OC)c1O ZINC000000664813 569005941 /nfs/dbraw/zinc/00/59/41/569005941.db2.gz FAZKXSNLENPQGK-GZTJUZNOSA-N -1 0 422.506 3.577 50 30 HHEARM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000006412907 569046835 /nfs/dbraw/zinc/04/68/35/569046835.db2.gz YFLZMFABUCWENS-LJQANCHMSA-N -1 0 406.394 3.924 50 30 HHEARM COc1cc(C=Nn2c(=O)c(C)n[n-]c2=S)ccc1OCc1ccccc1Cl ZINC000006685129 569089418 /nfs/dbraw/zinc/08/94/18/569089418.db2.gz JPLRASZRWMECDQ-UFFVCSGVSA-N -1 0 416.890 3.733 50 30 HHEARM N#Cc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(-c2cc[nH]n2)c1 ZINC000240551654 569249008 /nfs/dbraw/zinc/24/90/08/569249008.db2.gz GVFMOBFESKSGMG-UHFFFAOYSA-N -1 0 403.261 3.512 50 30 HHEARM C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O ZINC000009057178 569275859 /nfs/dbraw/zinc/27/58/59/569275859.db2.gz ZXXPTZIOIOHKFU-XDHOZWIPSA-N -1 0 423.446 3.642 50 30 HHEARM COc1cc(OC)c(C=Nn2c(=S)[n-]nc2-c2ccccc2OC)c(OC)c1 ZINC000006166193 569279604 /nfs/dbraw/zinc/27/96/04/569279604.db2.gz SZYFGGHMYSNWES-RGVLZGJSSA-N -1 0 400.460 3.524 50 30 HHEARM C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1 ZINC000002115447 569284652 /nfs/dbraw/zinc/28/46/52/569284652.db2.gz KGKNPXZNKQGMJF-UHFFFAOYSA-N -1 0 419.477 3.587 50 30 HHEARM Cc1cc(N=NCc2ccccc2)nc([N-]S(=O)(=O)c2ccccc2Cl)n1 ZINC000252679780 569319846 /nfs/dbraw/zinc/31/98/46/569319846.db2.gz RDSZSUMJMOBTIS-UHFFFAOYSA-N -1 0 401.879 3.685 50 30 HHEARM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(C)s3)ccc2OCC(C)(C)C1=O ZINC000009171299 571233932 /nfs/dbraw/zinc/23/39/32/571233932.db2.gz GBKILGOJWLIBSY-UHFFFAOYSA-N -1 0 406.529 3.795 50 30 HHEARM