smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1ccc(/C=N/NC(=S)Nc2cccc(C(=O)[O-])c2)cc1 ZINC000000234397 201451964 /nfs/dbraw/zinc/45/19/64/201451964.db2.gz MDOXDCVBTWFWHL-YBFXNURJSA-N -1 0 341.436 3.829 50 30 EHEARM Cc1ccoc1C([O-])=C(C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000101009785 204000943 /nfs/dbraw/zinc/00/09/43/204000943.db2.gz MDJMKCVXQYVBRN-QLFBSQMISA-N -1 0 327.767 3.937 50 30 EHEARM Cc1ccc(C(=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCCC3)c1 ZINC000000264560 205427553 /nfs/dbraw/zinc/42/75/53/205427553.db2.gz LCZSLHGBPAMUCH-UHFFFAOYSA-N -1 0 340.404 3.758 50 30 EHEARM COc1ccc(/C=N/N(C)c2cc(C)nc(-c3ccccc3[O-])n2)cc1 ZINC000004697412 205723815 /nfs/dbraw/zinc/72/38/15/205723815.db2.gz SZNKBOFPRJBTNO-FYJGNVAPSA-N -1 0 348.406 3.637 50 30 EHEARM O=C1c2ccc(O)c(O)c2C/C1=C\c1ccc(N2CCCCC2)cc1 ZINC000157251602 206126127 /nfs/dbraw/zinc/12/61/27/206126127.db2.gz ICLVMMXYCUPJQG-NTCAYCPXSA-N -1 0 335.403 3.911 50 30 EHEARM C[C@](CC(=O)Nc1ccc(C#N)c(Cl)c1)(C(=O)[O-])c1ccccc1 ZINC000012975276 207266695 /nfs/dbraw/zinc/26/66/95/207266695.db2.gz DHKWRXUHGLKSGL-GOSISDBHSA-N -1 0 342.782 3.583 50 30 EHEARM CCCCCCCCCNC(=O)c1c([O-])c2ccccc2[nH]c1=O ZINC000002274418 258049697 /nfs/dbraw/zinc/04/96/97/258049697.db2.gz XCWMYJQVBJNLBJ-UHFFFAOYSA-N -1 0 330.428 3.714 50 30 EHEARM Cc1csc(C(C#N)=C([O-])c2sccc2Br)n1 ZINC000048520417 526402069 /nfs/dbraw/zinc/40/20/69/526402069.db2.gz BTPNMSKHHJOKGO-ZETCQYMHSA-N -1 0 327.228 3.766 50 30 EHEARM O=[N+]([O-])c1ccc(Cl)c(C=Nn2c(=S)[n-]nc2-c2ccco2)c1 ZINC000017137943 563838115 /nfs/dbraw/zinc/83/81/15/563838115.db2.gz GMDJZSZFZWSKCM-VIZOYTHASA-N -1 0 349.759 3.644 50 30 EHEARM Cc1cc(=O)oc2c(/C=N/c3cccc4nsnc43)c([O-])ccc12 ZINC000023550165 563919375 /nfs/dbraw/zinc/91/93/75/563919375.db2.gz PFJMRFSDAWDNIV-QGMBQPNBSA-N -1 0 337.360 3.562 50 30 EHEARM O=[N+]([O-])c1ccc(/N=C/c2cc(Br)ccc2O)c([O-])c1 ZINC000100033340 563982300 /nfs/dbraw/zinc/98/23/00/563982300.db2.gz IGIZOBVAPBCLPK-VIZOYTHASA-N -1 0 337.129 3.519 50 30 EHEARM CN1C(=O)/C(=C/c2cccs2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100215102 563982415 /nfs/dbraw/zinc/98/24/15/563982415.db2.gz AWFVWUJHIZWOEF-WBCCSYDZSA-N -1 0 344.417 3.680 50 30 EHEARM N#Cc1cc(C(=O)Nc2sc3c(c2C(=O)[O-])CCCC3)ccc1F ZINC000585141377 564052696 /nfs/dbraw/zinc/05/26/96/564052696.db2.gz TYJIOKGKJSEDQY-UHFFFAOYSA-N -1 0 344.367 3.588 50 30 EHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000001307607 564063096 /nfs/dbraw/zinc/06/30/96/564063096.db2.gz KHLDDWMYTGGJSR-UHFFFAOYSA-N -1 0 348.402 3.762 50 30 EHEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000005981736 564112603 /nfs/dbraw/zinc/11/26/03/564112603.db2.gz VYVJHMRECOROOI-LICLKQGHSA-N -1 0 339.380 3.707 50 30 EHEARM CCOC(=O)Nc1cccc(C([O-])=C(C#N)c2nc(C)cs2)c1 ZINC000041518593 564174014 /nfs/dbraw/zinc/17/40/14/564174014.db2.gz QWLYLWVYMGAYIW-ZDUSSCGKSA-N -1 0 329.381 3.510 50 30 EHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000100602491 202313035 /nfs/dbraw/zinc/31/30/35/202313035.db2.gz DPARLHKMNYAHGK-UHFFFAOYSA-N -1 0 348.402 3.762 50 30 EHEARM CCCCCCCCN=Nc1nnc(Cc2ccccc2)c(=O)[n-]1 ZINC000038140861 202398895 /nfs/dbraw/zinc/39/88/95/202398895.db2.gz GOYDAAIMPZHDCU-CPNJWEJPSA-N -1 0 327.432 3.926 50 30 EHEARM Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]C(=O)c1ccccc1 ZINC000000613508 201490289 /nfs/dbraw/zinc/49/02/89/201490289.db2.gz SJJINKFLAWQZTC-UHFFFAOYSA-N -1 0 331.437 3.986 50 30 EHEARM Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000005376826 201649605 /nfs/dbraw/zinc/64/96/05/201649605.db2.gz USBYIEOLDHJMLQ-GDNBJRDFSA-N -1 0 338.388 3.585 50 30 EHEARM Cc1ccoc1C([O-])=C(C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000101009779 204001045 /nfs/dbraw/zinc/00/10/45/204001045.db2.gz MDJMKCVXQYVBRN-RBSFLKMASA-N -1 0 327.767 3.937 50 30 EHEARM CC(=Nn1c(-c2ccccc2)n[n-]c1=S)c1cccc([N+](=O)[O-])c1 ZINC000006361181 563565825 /nfs/dbraw/zinc/56/58/25/563565825.db2.gz XCBMTHZKSKEFRH-YBFXNURJSA-N -1 0 339.380 3.788 50 30 EHEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(O)c2)cc1 ZINC000005906654 564056903 /nfs/dbraw/zinc/05/69/03/564056903.db2.gz ZCAYPDOSMNAGJG-WOJGMQOQSA-N -1 0 340.408 3.594 50 30 EHEARM O=C([O-])c1cc(C(=O)/C=C/c2cccc(Br)c2)ccc1O ZINC000043761147 564076213 /nfs/dbraw/zinc/07/62/13/564076213.db2.gz LXOVCNMEJHPJGV-GQCTYLIASA-N -1 0 347.164 3.749 50 30 EHEARM C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])c2C#N)C1 ZINC000239038780 564105985 /nfs/dbraw/zinc/10/59/85/564105985.db2.gz DXOWYLQBEZIRSU-RAIGVLPGSA-N -1 0 346.452 3.574 50 30 EHEARM Cc1sc(NC(=O)CCCC(=O)[O-])c(C#N)c1-c1ccc(F)cc1 ZINC000017072069 564116351 /nfs/dbraw/zinc/11/63/51/564116351.db2.gz LNVOHWJSAGFSJI-UHFFFAOYSA-N -1 0 346.383 3.928 50 30 EHEARM CN1C(=O)/C(=C/c2ccccc2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000252623540 564122950 /nfs/dbraw/zinc/12/29/50/564122950.db2.gz OTNVXYKFALLLDA-LGBYSEEUSA-N -1 0 338.388 3.619 50 30 EHEARM CCCCCOc1ccc(CN2c3ccccc3C(=N[O-])C2=O)cc1 ZINC000253388798 564130409 /nfs/dbraw/zinc/13/04/09/564130409.db2.gz GUJYFBIUCGCGSK-UHFFFAOYSA-N -1 0 338.407 3.981 50 30 EHEARM O=C([O-])c1cccc(CNC(=O)C[C@H]2CCOc3ccccc32)c1 ZINC000328587010 564136488 /nfs/dbraw/zinc/13/64/88/564136488.db2.gz ULBUELFZZHFKOL-CQSZACIVSA-N -1 0 325.364 3.798 50 30 EHEARM O=C1C(=N[O-])c2ccccc2N1CCCOc1ccc2ccccc2c1 ZINC000254733834 564153187 /nfs/dbraw/zinc/15/31/87/564153187.db2.gz HVCHPRVZVHRXIQ-UHFFFAOYSA-N -1 0 346.386 3.834 50 30 EHEARM N#Cc1c(NC(=O)CC2(CC(=O)[O-])CCCC2)sc2c1CCCC2 ZINC000006880698 201703889 /nfs/dbraw/zinc/70/38/89/201703889.db2.gz RDVKMUPZDUCCNP-UHFFFAOYSA-N -1 0 346.452 3.862 50 30 EHEARM Cc1noc(C)c1CCC(=O)C(C#N)=C([O-])c1c(C)[nH]c2ccccc21 ZINC000103513060 219310661 /nfs/dbraw/zinc/31/06/61/219310661.db2.gz UAQOKVSWARLIQL-MRXNPFEDSA-N -1 0 349.390 3.606 50 30 EHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc(C)c1Cl ZINC000006557018 201685303 /nfs/dbraw/zinc/68/53/03/201685303.db2.gz KRPCODGIFMSQIC-SILNSSARSA-N -1 0 326.787 3.839 50 30 EHEARM N#CC(=C([O-])c1cnsn1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000069820076 203055539 /nfs/dbraw/zinc/05/55/39/203055539.db2.gz HSHJSMDPAGQGHY-SNVBAGLBSA-N -1 0 346.824 3.805 50 30 EHEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1ccccc1 ZINC000101247398 206285278 /nfs/dbraw/zinc/28/52/78/206285278.db2.gz SKRLYVQSBRBNRS-GHNGSUTGSA-N -1 0 333.387 3.603 50 30 EHEARM COc1cc(C(=O)/C=C/c2ccc(C)c(C)c2)ccc1OCC(=O)[O-] ZINC000040139731 258059680 /nfs/dbraw/zinc/05/96/80/258059680.db2.gz UJKSDVXAWCHPNV-SOFGYWHQSA-N -1 0 340.375 3.672 50 30 EHEARM COc1ccccc1C=CC=Nn1c(=S)[n-]nc1-c1ccccn1 ZINC000006166059 524317357 /nfs/dbraw/zinc/31/73/57/524317357.db2.gz YYZKSEAWRHPAAL-ZYZAVJBWSA-N -1 0 337.408 3.559 50 30 EHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2C)ccc1O ZINC000001297116 563382704 /nfs/dbraw/zinc/38/27/04/563382704.db2.gz PSWJPCXLMICWNB-VCHYOVAHSA-N -1 0 340.408 3.513 50 30 EHEARM CCOC(=O)c1c(C)c(C)sc1/N=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000013118954 563688495 /nfs/dbraw/zinc/68/84/95/563688495.db2.gz UYJIFFBOCONFHH-CAOOACKPSA-N -1 0 348.380 3.906 50 30 EHEARM N#Cc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccc(C(=O)[O-])cc1)N2 ZINC000221115777 563990287 /nfs/dbraw/zinc/99/02/87/563990287.db2.gz CAMAFWRXYRNIFZ-ATZDWAIDSA-N -1 0 334.375 3.891 50 30 EHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](c1ccc(F)cc1)C(C#N)C#N ZINC000100708541 563995001 /nfs/dbraw/zinc/99/50/01/563995001.db2.gz RFPUPMVXVKPVJV-MOPGFXCFSA-N -1 0 346.365 3.612 50 30 EHEARM C[C@@H](OCC1CC1)C(=O)C(C#N)=C([O-])c1c[nH]c2cc(Cl)ccc21 ZINC000102358043 564019968 /nfs/dbraw/zinc/01/99/68/564019968.db2.gz KQMIKGNLHDZPFM-QMTHXVAHSA-N -1 0 344.798 3.528 50 30 EHEARM CC(O)=C1C(=O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccccc1C ZINC000000522720 564021129 /nfs/dbraw/zinc/02/11/29/564021129.db2.gz GSMXLEQUQRDFEP-KRWDZBQOSA-N -1 0 325.339 3.623 50 30 EHEARM Cc1c2ccc3ccccc3c2oc1C([O-])=C(C#N)C(=O)NC(C)C ZINC000103504883 564022572 /nfs/dbraw/zinc/02/25/72/564022572.db2.gz GKMTUTQDEKIHNR-MRXNPFEDSA-N -1 0 334.375 3.742 50 30 EHEARM Cc1ccc([O-])c(C(=O)c2cc(C#N)c3nc4ccccc4n3c2)c1 ZINC000001398280 564064398 /nfs/dbraw/zinc/06/43/98/564064398.db2.gz DMQIXLDNRATNBD-UHFFFAOYSA-N -1 0 327.343 3.604 50 30 EHEARM [O-]N=C(c1cnc2c(Cl)cc(C(F)(F)F)cn12)C(F)(F)F ZINC000575408791 564078850 /nfs/dbraw/zinc/07/88/50/564078850.db2.gz URVFEROXYXOLJR-UHFFFAOYSA-N -1 0 331.603 3.747 50 30 EHEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2[N+](=O)[O-])c1 ZINC000005981747 564112575 /nfs/dbraw/zinc/11/25/75/564112575.db2.gz VOYOBXQKUHGDDU-LICLKQGHSA-N -1 0 339.380 3.707 50 30 EHEARM Cc1ccc(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)o1 ZINC000252609835 564121436 /nfs/dbraw/zinc/12/14/36/564121436.db2.gz HVVNXLQDWSWMIJ-HOPRWRRZSA-N -1 0 342.376 3.520 50 30 EHEARM CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CCCC(=O)[O-])sc2C1 ZINC000000369755 564133150 /nfs/dbraw/zinc/13/31/50/564133150.db2.gz YFUVZNNCVBMSPW-LLVKDONJSA-N -1 0 348.468 3.964 50 30 EHEARM N#Cc1c(C=CNc2ccc(C(=O)[O-])cc2)onc1-c1ccccc1 ZINC000002581965 564151049 /nfs/dbraw/zinc/15/10/49/564151049.db2.gz OUDASKLYEJGDGK-ZHACJKMWSA-N -1 0 331.331 3.994 50 30 EHEARM Cn1c2ccccc2nc1C(C#N)=C([O-])c1cnc(-c2ccco2)s1 ZINC000171479967 564164840 /nfs/dbraw/zinc/16/48/40/564164840.db2.gz PVDRMBGTAFVCRU-LLVKDONJSA-N -1 0 348.387 3.780 50 30 EHEARM Cc1[n-]n2c(nc(-c3ccccc3)c(C#N)c2=O)c1-c1ccccc1 ZINC000101203322 204002928 /nfs/dbraw/zinc/00/29/28/204002928.db2.gz BOMKWADMXCZVAC-UHFFFAOYSA-N -1 0 326.359 3.537 50 30 EHEARM CN1c2ccccc2C(=N[N-]c2nc(-c3ccccc3)cs2)C1=O ZINC000101463910 204008435 /nfs/dbraw/zinc/00/84/35/204008435.db2.gz IYANUSWDMYUGDN-CAPFRKAQSA-N -1 0 334.404 3.603 50 30 EHEARM N#Cc1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000000151670 206208472 /nfs/dbraw/zinc/20/84/72/206208472.db2.gz ALGGSAKYNBNRSC-UHFFFAOYSA-N -1 0 333.221 3.727 50 30 EHEARM C=CCc1c(C)nc2c(-c3ccc(Cl)cc3)c(CC)[n-]n2c1=O ZINC000009935355 211135258 /nfs/dbraw/zinc/13/52/58/211135258.db2.gz HRPIVBWFCXZMCC-UHFFFAOYSA-N -1 0 327.815 3.942 50 30 EHEARM N#CC(=C([O-])C1=Cc2ccccc2OC1)c1nc2ccccc2s1 ZINC000058281892 563941584 /nfs/dbraw/zinc/94/15/84/563941584.db2.gz TUSZUTJQERQMKG-AWEZNQCLSA-N -1 0 332.384 3.949 50 30 EHEARM COc1cc(/C=C2/Sc3ccccc3C2=O)cc([N+](=O)[O-])c1[O-] ZINC000004648033 563963311 /nfs/dbraw/zinc/96/33/11/563963311.db2.gz GWXUEBOFYLNZRU-RIYZIHGNSA-N -1 0 329.333 3.639 50 30 EHEARM CC(C)c1ccc(-c2nc(N3CCCCCC3)[n-]c(=O)c2C#N)cc1 ZINC000005151817 563994699 /nfs/dbraw/zinc/99/46/99/563994699.db2.gz VQNMQIXGXWWEHL-UHFFFAOYSA-N -1 0 336.439 3.812 50 30 EHEARM COc1ccc(C(=O)/C=C/c2ccsc2)cc1CSCC(=O)[O-] ZINC000005269529 564002183 /nfs/dbraw/zinc/00/21/83/564002183.db2.gz RFSZPOHXHDOWMW-DUXPYHPUSA-N -1 0 348.445 3.971 50 30 EHEARM COc1ccc2c(c1)c(C=NNc1ccc(C(=O)[O-])cc1)c(C)n2C ZINC000005490163 564004737 /nfs/dbraw/zinc/00/47/37/564004737.db2.gz CKCMDODTVFNBLZ-RGVLZGJSSA-N -1 0 337.379 3.640 50 30 EHEARM C#CCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-] ZINC000003152137 564015338 /nfs/dbraw/zinc/01/53/38/564015338.db2.gz JGBRPRYPEQOKBK-UHFFFAOYSA-N -1 0 341.961 3.788 50 30 EHEARM COc1cc(C(=O)/C=C/c2cccs2)ccc1SCC(=O)[O-] ZINC000064307980 564087502 /nfs/dbraw/zinc/08/75/02/564087502.db2.gz GNFSSIBEDLHWHJ-AATRIKPKSA-N -1 0 334.418 3.830 50 30 EHEARM Cc1cc([O-])c(C(=O)/C=C/c2ccc(Cl)cc2Cl)c(=O)o1 ZINC000006542651 564091839 /nfs/dbraw/zinc/09/18/39/564091839.db2.gz ISYJFHLPVOUORS-HWKANZROSA-N -1 0 325.147 3.857 50 30 EHEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2OC)c1 ZINC000005911338 564093323 /nfs/dbraw/zinc/09/33/23/564093323.db2.gz CMLNSBDSJVAKCI-WOJGMQOQSA-N -1 0 340.408 3.507 50 30 EHEARM C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC/C2=C\C(=O)[O-] ZINC000257355672 1019067287 /nfs/dbraw/zinc/06/72/87/1019067287.db2.gz BXYNPSUFUJLXBQ-ICYDRYKHSA-N -1 0 342.435 3.708 50 30 EHEARM Cc1ccc(O)c2c1[C@H](C)/C(=C/c1ccc([O-])c([N+](=O)[O-])c1)C2=O ZINC000096935772 1021609270 /nfs/dbraw/zinc/60/92/70/1021609270.db2.gz CBMYRCBAUDDCQP-VPMLRQHESA-N -1 0 325.320 3.698 50 30 EHEARM CC(C)(C)c1[n-]n(Cc2ccccc2OC(F)F)c(=O)c1CCC#N ZINC000151833847 1037723444 /nfs/dbraw/zinc/72/34/44/1037723444.db2.gz KXGQZNLQUXTDIA-UHFFFAOYSA-N -1 0 349.381 3.992 50 30 EHEARM O=C([N-]S(=O)(=O)c1ccc(F)cc1C(F)(F)F)C1CCCC1 ZINC000078612404 202398637 /nfs/dbraw/zinc/39/86/37/202398637.db2.gz HWHNJNKIDBSLMI-UHFFFAOYSA-N -1 0 339.310 3.680 50 30 EHEARM C[C@H]1CCc2c(C#N)c(NC(=O)c3ccccc3C(=O)[O-])sc2C1 ZINC000000411683 206239525 /nfs/dbraw/zinc/23/95/25/206239525.db2.gz VEFDDNXLAAAOIT-JTQLQIEISA-N -1 0 340.404 3.695 50 30 EHEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)CCCC2)[C@@H]1C[C@H]1c1ccco1 ZINC000096402392 527159359 /nfs/dbraw/zinc/15/93/59/527159359.db2.gz FRKARMJTBOACOM-HZPDHXFCSA-N -1 0 345.420 3.607 50 30 EHEARM O=C([O-])c1ccc(NC=CC(=O)c2ccc(Br)cc2)cc1 ZINC000000982315 563367052 /nfs/dbraw/zinc/36/70/52/563367052.db2.gz GULSCHRYWHQMAS-MDZDMXLPSA-N -1 0 346.180 3.956 50 30 EHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(OC)c2)cc1 ZINC000005910699 563553974 /nfs/dbraw/zinc/55/39/74/563553974.db2.gz CVKCKXPJBJMKHE-WOJGMQOQSA-N -1 0 340.408 3.507 50 30 EHEARM O=[N+]([O-])c1cc(C=Nn2c(=S)[n-]nc2-c2ccco2)ccc1Cl ZINC000005997469 563556767 /nfs/dbraw/zinc/55/67/67/563556767.db2.gz QBXJAPSPEOGOKS-VIZOYTHASA-N -1 0 349.759 3.644 50 30 EHEARM COc1csc(C([O-])=C(C#N)c2nc3ccccc3n2C(F)F)c1 ZINC000177605171 563916571 /nfs/dbraw/zinc/91/65/71/563916571.db2.gz QRAMRUDODRZNCL-SNVBAGLBSA-N -1 0 347.346 3.992 50 30 EHEARM CCN(CC)c1ccc(/N=C/c2ccccc2OCC(=O)[O-])cc1 ZINC000055180422 563933899 /nfs/dbraw/zinc/93/38/99/563933899.db2.gz KTVDAHDVQPOQOW-DEDYPNTBSA-N -1 0 326.396 3.747 50 30 EHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc(Cl)c1C ZINC000005730202 564024400 /nfs/dbraw/zinc/02/44/00/564024400.db2.gz XMAUVDHVETUZPZ-SILNSSARSA-N -1 0 326.787 3.839 50 30 EHEARM O=C(Nc1n[nH]c(C(F)(F)F)n1)c1cnc(-c2ccccc2)s1 ZINC000044942766 564027812 /nfs/dbraw/zinc/02/78/12/564027812.db2.gz UAQBDKHHYXFCOJ-UHFFFAOYSA-N -1 0 339.302 3.583 50 30 EHEARM O=C(CCSc1ccccc1)[N-]S(=O)(=O)c1cccs1 ZINC000048427173 564031770 /nfs/dbraw/zinc/03/17/70/564031770.db2.gz SACCFKHLJPNYJJ-UHFFFAOYSA-N -1 0 327.452 3.576 50 30 EHEARM N#CC(=C([O-])c1coc(Br)c1)c1nc2ccccc2o1 ZINC000073977002 564068158 /nfs/dbraw/zinc/06/81/58/564068158.db2.gz XDUZPYJNNMXNCJ-VIFPVBQESA-N -1 0 331.125 3.673 50 30 EHEARM C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC/C2=N/OCC(=O)[O-] ZINC000257198432 564076572 /nfs/dbraw/zinc/07/65/72/564076572.db2.gz UZKYYNQEKCAXLJ-LXTIZMITSA-N -1 0 343.423 3.706 50 30 EHEARM Cc1csc(C(C#N)=C([O-])c2cnc(Oc3ccccc3)cn2)n1 ZINC000091104476 564087371 /nfs/dbraw/zinc/08/73/71/564087371.db2.gz DNADZNNOQPWHTP-ZDUSSCGKSA-N -1 0 336.376 3.524 50 30 EHEARM N#Cc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2 ZINC000016651989 564091385 /nfs/dbraw/zinc/09/13/85/564091385.db2.gz CAMAFWRXYRNIFZ-ZYSHUDEJSA-N -1 0 334.375 3.891 50 30 EHEARM Cc1sc(NC(=O)CCC(=O)[O-])c(C#N)c1-c1ccc(C)cc1 ZINC000017067249 564116289 /nfs/dbraw/zinc/11/62/89/564116289.db2.gz CLZJSMBOLOVBCZ-UHFFFAOYSA-N -1 0 328.393 3.707 50 30 EHEARM Oc1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(Cl)c2)cc1 ZINC000001271058 564117921 /nfs/dbraw/zinc/11/79/21/564117921.db2.gz XQJBLYPDKXSZCE-RQZCQDPDSA-N -1 0 330.800 3.849 50 30 EHEARM Cc1c(C([O-])=C(C#N)c2ccc3ccccc3n2)sc2nccn12 ZINC000095455069 564140641 /nfs/dbraw/zinc/14/06/41/564140641.db2.gz NMPLYESJUSWYEC-CYBMUJFWSA-N -1 0 332.388 3.743 50 30 EHEARM CCOc1ccc(C(=O)/C=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)cc1 ZINC000097993421 1016799232 /nfs/dbraw/zinc/79/92/32/1016799232.db2.gz AWJHYOGPTCHBKW-WTKPLQERSA-N -1 0 343.335 3.604 50 30 EHEARM O=[N+]([O-])c1cccc(/C=N/N=C/c2ccc(Br)cc2)c1[O-] ZINC000036206847 202319087 /nfs/dbraw/zinc/31/90/87/202319087.db2.gz SLGXCZRSXNJRHB-GONBZBRSSA-N -1 0 348.156 3.516 50 30 EHEARM O=[N+]([O-])c1ccc([O-])c(/C=N/N=C/c2ccc(Br)cc2)c1 ZINC000036201141 202319531 /nfs/dbraw/zinc/31/95/31/202319531.db2.gz LHYYWCGIEPWTJR-GONBZBRSSA-N -1 0 348.156 3.516 50 30 EHEARM N#CC(=C([O-])c1noc2c1CCCC2)c1nc2cc(F)ccc2s1 ZINC000069769775 203045715 /nfs/dbraw/zinc/04/57/15/203045715.db2.gz FRYSWBLLYWLABH-LLVKDONJSA-N -1 0 341.367 3.792 50 30 EHEARM Cc1ccccc1S(=O)(=O)[N-]C(=O)C1(c2ccc(F)cc2)CCC1 ZINC000048425616 204349103 /nfs/dbraw/zinc/34/91/03/204349103.db2.gz JDEAPCNCPAYPGH-UHFFFAOYSA-N -1 0 347.411 3.901 50 30 EHEARM N#Cc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@@H](c1ccc(C(=O)[O-])cc1)N2 ZINC000016651991 211926416 /nfs/dbraw/zinc/92/64/16/211926416.db2.gz CAMAFWRXYRNIFZ-KFKAGJAMSA-N -1 0 334.375 3.891 50 30 EHEARM CCCCC(=O)C1=C(NCCCCCC(=O)[O-])CC(C)(C)CC1=O ZINC000101920781 206355362 /nfs/dbraw/zinc/35/53/62/206355362.db2.gz VHDGIYFKPBVNGN-UHFFFAOYSA-N -1 0 337.460 3.624 50 30 EHEARM COc1ccc(C(=O)CC(=Nc2ccc(Cl)cc2)C(=O)[O-])cc1 ZINC000002818854 257951405 /nfs/dbraw/zinc/95/14/05/257951405.db2.gz ASLTVGASBXPETI-GDNBJRDFSA-N -1 0 331.755 3.612 50 30 EHEARM N#Cc1c(/N=C/c2ccc(OCC(=O)[O-])cc2)sc2c1CCCC2 ZINC000000064264 563214145 /nfs/dbraw/zinc/21/41/45/563214145.db2.gz OJCDIRUBWPUNJA-KEBDBYFISA-N -1 0 340.404 3.713 50 30 EHEARM CCCc1ccc(O)c(/N=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])c1 ZINC000004132710 563495662 /nfs/dbraw/zinc/49/56/62/563495662.db2.gz OGWHVIUUDMEZJC-VCHYOVAHSA-N -1 0 330.340 3.718 50 30 EHEARM C=CCOc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000004738481 563509677 /nfs/dbraw/zinc/50/96/77/563509677.db2.gz FSTGSBWYQWCFJM-UDWIEESQSA-N -1 0 344.378 3.517 50 30 EHEARM COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1[O-] ZINC000100051730 563982326 /nfs/dbraw/zinc/98/23/26/563982326.db2.gz RLXKVQHQPBULGA-CNHKJKLMSA-N -1 0 349.184 3.995 50 30 EHEARM C=CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)[O-])[C@@H]1c1ccccc1 ZINC000240825124 563995823 /nfs/dbraw/zinc/99/58/23/563995823.db2.gz QMZNRLIEFLFCHF-QGFMHUBQSA-N -1 0 336.387 3.614 50 30 EHEARM O=C([O-])c1ccccc1NC=CC(=O)c1ccc(Br)cc1 ZINC000018093950 564018006 /nfs/dbraw/zinc/01/80/06/564018006.db2.gz DRIGQYPWMVCQDZ-MDZDMXLPSA-N -1 0 346.180 3.956 50 30 EHEARM Cc1[n-]n2c(nc(-c3ccccc3)c(C#N)c2=O)c1-c1ccccc1 ZINC000018154694 564018423 /nfs/dbraw/zinc/01/84/23/564018423.db2.gz AYACDALNRIPSDI-UHFFFAOYSA-N -1 0 326.359 3.949 50 30 aggregator EHEARM COc1ccccc1C=CC(=O)[C@H](C#N)C(=O)Nc1c(C)cccc1C ZINC000104257382 564023813 /nfs/dbraw/zinc/02/38/13/564023813.db2.gz IRKXBGREUKXQDS-CPFIRTDXSA-N -1 0 348.402 3.673 50 30 EHEARM CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1Cl ZINC000078984685 564081941 /nfs/dbraw/zinc/08/19/41/564081941.db2.gz UBSPYPRSKSJNRU-NXEZZACHSA-N -1 0 336.240 3.792 50 30 EHEARM N#Cc1ccccc1S(=O)(=O)[N-]c1cc(Cl)cc(Cl)c1 ZINC000007006775 564103082 /nfs/dbraw/zinc/10/30/82/564103082.db2.gz NZWQQHRGXBBARJ-UHFFFAOYSA-N -1 0 327.192 3.666 50 30 EHEARM CCOc1ccccc1/C=C/C(=O)c1ccc(O[C@@H](C)C(=O)[O-])cc1 ZINC000013365565 564120123 /nfs/dbraw/zinc/12/01/23/564120123.db2.gz LVRAUEAQRPGMJF-UELRPHRMSA-N -1 0 340.375 3.833 50 30 EHEARM Cc1csc(C(C#N)=C([O-])c2ccn(-c3ccccc3Cl)n2)n1 ZINC000051897143 1044117518 /nfs/dbraw/zinc/11/75/18/1044117518.db2.gz DKFUFIOFKRPDMI-NSHDSACASA-N -1 0 342.811 3.781 50 30 EHEARM C=C[C@@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000072481818 216262190 /nfs/dbraw/zinc/26/21/90/216262190.db2.gz PJBDBKDNFRXZLE-ZDUSSCGKSA-N -1 0 337.375 3.554 50 30 EHEARM COc1cc(-c2cc(-c3cc[nH]c3)nc(N)c2C#N)cc(Cl)c1[O-] ZINC000071576250 203100186 /nfs/dbraw/zinc/10/01/86/203100186.db2.gz OUIQUGHVQOYQJQ-UHFFFAOYSA-N -1 0 340.770 3.565 50 30 EHEARM N#CC(C(=O)CC[C@@H]1CCCO1)=C([O-])c1c[nH]c2cc(Cl)ccc12 ZINC000103750421 204085757 /nfs/dbraw/zinc/08/57/57/204085757.db2.gz RGTBQJKQRUZFPD-GXTWGEPZSA-N -1 0 344.798 3.672 50 30 EHEARM COc1ccc2nc(C)cc(C([O-])=C(C#N)c3nc(C)cs3)c2c1 ZINC000093242880 218207122 /nfs/dbraw/zinc/20/71/22/218207122.db2.gz FNSIDSXFQXQBAQ-HNNXBMFYSA-N -1 0 337.404 3.807 50 30 EHEARM C[C@@H]1CCc2c(C#N)c(NC(=O)CC(C)(C)CC(=O)[O-])sc2C1 ZINC000013009558 207273232 /nfs/dbraw/zinc/27/32/32/207273232.db2.gz HVSSABLNQCKRIF-SNVBAGLBSA-N -1 0 334.441 3.574 50 30 EHEARM N#CCCn1cc([C@H](CC(=O)c2ccccc2)C(=O)[O-])c2ccccc21 ZINC000002488934 258049377 /nfs/dbraw/zinc/04/93/77/258049377.db2.gz JMMMQDNHDGCQDG-KRWDZBQOSA-N -1 0 346.386 3.996 50 30 EHEARM CCCCCCCCCN1c2ccccc2C(=O)[C@@H](C(=O)[O-])C1=O ZINC000002274019 258049634 /nfs/dbraw/zinc/04/96/34/258049634.db2.gz VTKDECVYZKWGEX-MRXNPFEDSA-N -1 0 331.412 3.667 50 30 EHEARM COC(=O)c1cccc(C([O-])=C(C#N)c2nc3ccccc3s2)c1 ZINC000048823688 522201380 /nfs/dbraw/zinc/20/13/80/522201380.db2.gz KYPJWBRPTBYSRZ-ZDUSSCGKSA-N -1 0 336.372 3.573 50 30 EHEARM CCOc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)c1O ZINC000001473760 563391056 /nfs/dbraw/zinc/39/10/56/563391056.db2.gz SHXNNJYUVQVXKK-WOJGMQOQSA-N -1 0 340.408 3.594 50 30 EHEARM COc1cc(/C=C/C(=O)c2ccc(C)c(C)c2)cc([N+](=O)[O-])c1[O-] ZINC000035362426 563496024 /nfs/dbraw/zinc/49/60/24/563496024.db2.gz ROZNWVOFHPOWDK-FNORWQNLSA-N -1 0 327.336 3.822 50 30 EHEARM CCCCOc1ccccc1C=Nn1c(=S)[n-]nc1C(F)(F)F ZINC000006072749 563558670 /nfs/dbraw/zinc/55/86/70/563558670.db2.gz STAPSVSPCYYWST-GIJQJNRQSA-N -1 0 344.362 3.647 50 30 EHEARM O=C([O-])c1ccc(CN=Nc2c(F)c(F)c(F)c(F)c2F)cc1 ZINC000006926221 563591669 /nfs/dbraw/zinc/59/16/69/563591669.db2.gz XVBXANVOHWPSTH-DENHBWNVSA-N -1 0 330.212 3.526 50 30 EHEARM CN1C(=O)/C(=C/c2ccccc2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100260861 563982478 /nfs/dbraw/zinc/98/24/78/563982478.db2.gz OTNVXYKFALLLDA-PXJVAEEZSA-N -1 0 338.388 3.619 50 30 EHEARM O=C(C=C([O-])c1ccccc1)C(=O)Nc1ccc(Br)cc1 ZINC000100758249 563995219 /nfs/dbraw/zinc/99/52/19/563995219.db2.gz FLRFTQVSZOSQBF-GDNBJRDFSA-N -1 0 346.180 3.712 50 30 EHEARM Cn1nccc1C([O-])=C(C#N)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000159807578 564054336 /nfs/dbraw/zinc/05/43/36/564054336.db2.gz IVTFGGMSOBCGNT-GFCCVEGCSA-N -1 0 342.811 3.687 50 30 EHEARM COc1cc(Cl)ccc1C([O-])=C(C#N)c1nc2ccccc2o1 ZINC000065652486 564108751 /nfs/dbraw/zinc/10/87/51/564108751.db2.gz DKGULAHMLCZXPT-GFCCVEGCSA-N -1 0 326.739 3.980 50 30 EHEARM CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)cc2)c1 ZINC000001879272 564117905 /nfs/dbraw/zinc/11/79/05/564117905.db2.gz ITBOXPWBAJKLFV-WOJGMQOQSA-N -1 0 340.408 3.594 50 30 EHEARM Oc1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(Cl)c2)cc1O ZINC000001274994 564117911 /nfs/dbraw/zinc/11/79/11/564117911.db2.gz HMZXJZBVXNTPGY-CAOOACKPSA-N -1 0 346.799 3.554 50 30 EHEARM C=CCSc1ccccc1[N-]S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000007709657 564122137 /nfs/dbraw/zinc/12/21/37/564122137.db2.gz KUBMWRXCQRVFBX-UHFFFAOYSA-N -1 0 347.461 3.968 50 30 EHEARM Cc1csc(C(C#N)=C([O-])c2cnn(CC(C)C)c2C2CC2)n1 ZINC000095454195 564140613 /nfs/dbraw/zinc/14/06/13/564140613.db2.gz IJBSVSSRRHUBBP-ZDUSSCGKSA-N -1 0 328.441 3.672 50 30 EHEARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2N=Cc2ccc[nH]2)cc1 ZINC000254790861 564155269 /nfs/dbraw/zinc/15/52/69/564155269.db2.gz HOEWBIJCMRYCIC-UHFFFAOYSA-N -1 0 339.420 3.875 50 30 EHEARM CC(C)(C)c1ccc(OCCN2c3ccccc3/C(=N/[O-])C2=O)cc1 ZINC000039853890 564167659 /nfs/dbraw/zinc/16/76/59/564167659.db2.gz FSOVNBPHNUPVJB-UZYVYHOESA-N -1 0 338.407 3.588 50 30 EHEARM Cc1ccc(O)c2c1[C@@H](C)/C(=C/c1ccc([O-])c([N+](=O)[O-])c1)C2=O ZINC000096935773 1021610376 /nfs/dbraw/zinc/61/03/76/1021610376.db2.gz CBMYRCBAUDDCQP-BZPKPHBRSA-N -1 0 325.320 3.698 50 30 EHEARM C/C(=N\N(C)c1cc(C)nc(-c2ccccc2[O-])n1)c1ccccc1O ZINC000004977391 1042701120 /nfs/dbraw/zinc/70/11/20/1042701120.db2.gz MCMVODFRICIARZ-OEAKJJBVSA-N -1 0 348.406 3.724 50 30 EHEARM N#Cc1ccc(C(=O)[O-])nc1/C=C\c1cccc(Br)c1 ZINC000222076064 1138242672 /nfs/dbraw/zinc/24/26/72/1138242672.db2.gz CWQZACUHOBHKOZ-XQRVVYSFSA-N -1 0 329.153 3.584 50 30 EHEARM CCc1ccc(-c2c(C)sc(NC(=O)CCC(=O)[O-])c2C#N)cc1 ZINC000013320272 201890164 /nfs/dbraw/zinc/89/01/64/201890164.db2.gz OUUWSOCSAVKKTD-UHFFFAOYSA-N -1 0 342.420 3.961 50 30 EHEARM Cc1ccc(O)c2c1[C@H](C)/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)C2=O ZINC000035292708 202295795 /nfs/dbraw/zinc/29/57/95/202295795.db2.gz CBMYRCBAUDDCQP-CEXMDJMXSA-N -1 0 325.320 3.698 50 30 EHEARM N#Cc1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000000303953 206231551 /nfs/dbraw/zinc/23/15/51/206231551.db2.gz LKNSUKRYWFRTDX-UHFFFAOYSA-N -1 0 327.192 3.666 50 30 EHEARM N#CC(=C([O-])C(=O)Nc1ccccc1)c1c(Cl)cccc1Cl ZINC000006575424 563573164 /nfs/dbraw/zinc/57/31/64/563573164.db2.gz BPMDKBZLZRMCEB-NSHDSACASA-N -1 0 333.174 3.808 50 30 EHEARM CC(=O)C(N=Nc1ccc(C(F)(F)F)cc1)=C([O-])c1ccccc1 ZINC000013469622 563699090 /nfs/dbraw/zinc/69/90/90/563699090.db2.gz AOLKPBJUJGCCPL-PXLXIMEGSA-N -1 0 334.297 3.945 50 30 EHEARM O=C([O-])c1cccc(NC(=S)N/N=C/c2cccc3ccccc23)c1 ZINC000000234759 563989081 /nfs/dbraw/zinc/98/90/81/563989081.db2.gz KRPZSHYOCHWMOM-UDWIEESQSA-N -1 0 349.415 3.859 50 30 EHEARM C(=NNc1nnc2c3ccccc3nc-2[n-]1)c1ccnc2ccccc12 ZINC000005531161 564005151 /nfs/dbraw/zinc/00/51/51/564005151.db2.gz MQFSJAQEXDRJHU-SRZZPIQSSA-N -1 0 339.362 3.500 50 30 EHEARM O=C(CCc1ccsc1)[N-]S(=O)(=O)Cc1ccccc1Cl ZINC000083792021 564063523 /nfs/dbraw/zinc/06/35/23/564063523.db2.gz OQTPSHNOMXGRSU-UHFFFAOYSA-N -1 0 343.857 3.821 50 30 EHEARM N#Cc1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])sc2c1CCCCC2 ZINC000002744974 564152363 /nfs/dbraw/zinc/15/23/63/564152363.db2.gz OUJRKYBKGGSGMY-CHWSQXEVSA-N -1 0 346.452 3.718 50 30 EHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=NN=c1[nH]c2ccccc2s1 ZINC000008744310 564167186 /nfs/dbraw/zinc/16/71/86/564167186.db2.gz WYLWSIPORRTBMR-YBFXNURJSA-N -1 0 349.419 3.942 50 30 EHEARM CCC(CC)(CC(=O)Nc1sc2c(c1C#N)CCCC2)C(=O)[O-] ZINC000010167942 201794712 /nfs/dbraw/zinc/79/47/12/201794712.db2.gz UVRMTRQPLGCDQW-UHFFFAOYSA-N -1 0 334.441 3.718 50 30 EHEARM Cc1c2cc(C(=O)/C=C/c3cccc(O)c3)cnc2sc1C(=O)[O-] ZINC000032933459 202243740 /nfs/dbraw/zinc/24/37/40/202243740.db2.gz QMUHZQQJVQHGBQ-AATRIKPKSA-N -1 0 339.372 3.905 50 30 EHEARM CCn1ncc(C([O-])=C(C#N)c2nc3ccccc3o2)c1C(F)(F)F ZINC000069697789 203036983 /nfs/dbraw/zinc/03/69/83/203036983.db2.gz GYRCVOVGRPTSCM-VIFPVBQESA-N -1 0 348.284 3.553 50 30 EHEARM O=c1oc2ccccc2c([O-])c1C=Nc1nc(-c2ccccc2)cs1 ZINC000100469793 203994248 /nfs/dbraw/zinc/99/42/48/203994248.db2.gz NFEJOVMORBJJEV-UVTDQMKNSA-N -1 0 348.383 3.908 50 30 EHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(C)c(C)c2)c1=O ZINC000012414630 211372764 /nfs/dbraw/zinc/37/27/64/211372764.db2.gz UDOJLJKDZHGMOH-UHFFFAOYSA-N -1 0 348.402 3.762 50 30 EHEARM C=CCSc1nnc([N-]C(=O)c2cc(-c3ccccc3)on2)s1 ZINC000011917171 258018181 /nfs/dbraw/zinc/01/81/81/258018181.db2.gz AJBLEGVOKJBHLU-UHFFFAOYSA-N -1 0 344.421 3.724 50 30 EHEARM CC(=O)C=C(O)c1c(C)[n-]n(-c2ccc(Cl)cc2Cl)c1=O ZINC000100095873 563982340 /nfs/dbraw/zinc/98/23/40/563982340.db2.gz NYOWXLJIIDMHJN-ALCCZGGFSA-N -1 0 327.167 3.838 50 30 EHEARM Cc1[n-]n(Cc2ccccc2)c(=O)c1N=Nc1ccc(Cl)cc1 ZINC000100150838 563982385 /nfs/dbraw/zinc/98/23/85/563982385.db2.gz POZJOAHKOCTYKB-CAPFRKAQSA-N -1 0 326.787 3.526 50 30 EHEARM O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000000364345 563991704 /nfs/dbraw/zinc/99/17/04/563991704.db2.gz IZIJDUMIQKCMGD-UHFFFAOYSA-N -1 0 330.192 3.687 50 30 in-vivo EHEARM N#CC(=C([O-])c1cnn2ccccc12)c1nc(-c2ccccc2)cs1 ZINC000342754628 564051041 /nfs/dbraw/zinc/05/10/41/564051041.db2.gz SLDMOZDFUOCAFF-CQSZACIVSA-N -1 0 344.399 3.948 50 30 EHEARM Cc1c(C([O-])=C(C#N)c2ccc3ccccc3n2)sc2nccn12 ZINC000095455068 564140620 /nfs/dbraw/zinc/14/06/20/564140620.db2.gz NMPLYESJUSWYEC-ZDUSSCGKSA-N -1 0 332.388 3.743 50 30 EHEARM N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCCC2 ZINC000003187585 564155709 /nfs/dbraw/zinc/15/57/09/564155709.db2.gz UFFYLQLOIOWCJP-UHFFFAOYSA-N -1 0 333.394 3.721 50 30 EHEARM Cc1nn(-c2ccccc2)c(C)c1C=NNc1ccc(C(=O)[O-])cc1 ZINC000254850468 1018823952 /nfs/dbraw/zinc/82/39/52/1018823952.db2.gz AHBAKEIKYKURSX-UHFFFAOYSA-N -1 0 334.379 3.633 50 30 EHEARM C[C@@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC/C2=C\C(=O)[O-] ZINC000257355673 1019068082 /nfs/dbraw/zinc/06/80/82/1019068082.db2.gz BXYNPSUFUJLXBQ-SWXPWONVSA-N -1 0 342.435 3.708 50 30 EHEARM Cc1ccc(NC(=O)c2nc[n-]c2C(=O)Nc2ccccc2C)cc1 ZINC000005818290 1137516181 /nfs/dbraw/zinc/51/61/81/1137516181.db2.gz UJYZFFREHCDQMC-UHFFFAOYSA-N -1 0 334.379 3.915 50 30 EHEARM C=CCc1cc(C=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000004658936 210239591 /nfs/dbraw/zinc/23/95/91/210239591.db2.gz LCSZJBNQNFJAEN-UHFFFAOYSA-N -1 0 326.348 3.513 50 30 EHEARM COc1ccc(C(C)=NNc2nnc3c4cc(C)ccc4nc-3[n-]2)cc1 ZINC000004577661 210224647 /nfs/dbraw/zinc/22/46/47/210224647.db2.gz MJRZNQAETQCAIF-WSDLNYQXSA-N -1 0 346.394 3.659 50 30 EHEARM COc1cc(/C=C2\CCc3ccccc3C2=O)cc([N+](=O)[O-])c1[O-] ZINC000035600425 202307440 /nfs/dbraw/zinc/30/74/40/202307440.db2.gz CXGNJDJVROXUAG-MDWZMJQESA-N -1 0 325.320 3.522 50 30 EHEARM N#Cc1c(=O)[n-]c(SCc2ccc(Cl)cc2)nc1-c1ccco1 ZINC000036081920 202313068 /nfs/dbraw/zinc/31/30/68/202313068.db2.gz ISNFJEQAVKWYOG-UHFFFAOYSA-N -1 0 343.795 3.847 50 30 EHEARM N#Cc1c(SCC(=O)[O-])nc(-c2cccs2)cc1C(F)(F)F ZINC000000031209 201424759 /nfs/dbraw/zinc/42/47/59/201424759.db2.gz GUQAMDUAAGRUEP-UHFFFAOYSA-N -1 0 344.339 3.877 50 30 EHEARM CC(O)=CC(=O)c1c(C)[n-]n(-c2nc(-c3ccccc3)cs2)c1=O ZINC000100095923 203990028 /nfs/dbraw/zinc/99/00/28/203990028.db2.gz RYUSTPWJHVEBEZ-NTMALXAHSA-N -1 0 341.392 3.654 50 30 EHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc2cccnc21 ZINC000100944440 204000504 /nfs/dbraw/zinc/00/05/04/204000504.db2.gz GXQROQGWCVHWGW-NEIHUHTASA-N -1 0 328.375 3.976 50 30 EHEARM O=c1oc2cc(OC/C(=N\O)c3ccccc3)ccc2c2c1CCC2 ZINC000102728722 204048038 /nfs/dbraw/zinc/04/80/38/204048038.db2.gz QBYHAILCIMYBMT-DYTRJAOYSA-N -1 0 335.359 3.539 50 30 EHEARM O=C(/C=C/c1c[nH]c2ccccc12)c1c(=O)oc2ccccc2c1[O-] ZINC000004715987 563965935 /nfs/dbraw/zinc/96/59/35/563965935.db2.gz VFYLDWPKVIZWIV-MDZDMXLPSA-N -1 0 331.327 3.876 50 30 biogenic EHEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2N2CCCC2)c1[O-] ZINC000005024758 563993831 /nfs/dbraw/zinc/99/38/31/563993831.db2.gz LGHSTJXDWBBDPR-XDHOZWIPSA-N -1 0 341.367 3.660 50 30 EHEARM Cc1nn(-c2ccccc2)c(C)c1C=NNc1ccc(C(=O)[O-])cc1 ZINC000005552365 564005252 /nfs/dbraw/zinc/00/52/52/564005252.db2.gz AHBAKEIKYKURSX-UDWIEESQSA-N -1 0 334.379 3.633 50 30 EHEARM C[C@H](C(=O)[N-]S(=O)(=O)Cc1ccccc1Cl)c1cccs1 ZINC000083791675 564063470 /nfs/dbraw/zinc/06/34/70/564063470.db2.gz XLDFSFZXSYSXKQ-JTQLQIEISA-N -1 0 343.857 3.992 50 30 EHEARM O=C(CCc1cccs1)[N-]S(=O)(=O)c1cccc2ncccc21 ZINC000071803829 564111181 /nfs/dbraw/zinc/11/11/81/564111181.db2.gz CCDRDAOPRSYBBC-UHFFFAOYSA-N -1 0 346.433 3.574 50 30 EHEARM Cc1ccoc1C([O-])=C(C#N)C(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000252474777 564118942 /nfs/dbraw/zinc/11/89/42/564118942.db2.gz MDJMKCVXQYVBRN-RRFJBIMHSA-N -1 0 327.767 3.937 50 30 EHEARM CN1C(=O)/C(=C\c2cccs2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000252594651 564121062 /nfs/dbraw/zinc/12/10/62/564121062.db2.gz BUFZTYNSBSPLTI-YTFNRYLLSA-N -1 0 344.417 3.680 50 30 EHEARM Cc1cc2c(c(C)c1)NC(=O)C2=N[N-]c1c(F)c(F)nc(F)c1F ZINC000020934614 202059035 /nfs/dbraw/zinc/05/90/35/202059035.db2.gz UCNDMZZADRGKKZ-UHFFFAOYSA-N -1 0 338.264 3.673 50 30 EHEARM C[C@@H](Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1)C2=O)C(=O)[O-] ZINC000009420099 201362880 /nfs/dbraw/zinc/36/28/80/201362880.db2.gz OQOSITQCYOEVOZ-NUEDXCKTSA-N -1 0 344.750 3.808 50 30 EHEARM Cc1cc(C([O-])=C(C#N)c2nc(-c3c(F)cccc3F)cs2)on1 ZINC000058265969 202748879 /nfs/dbraw/zinc/74/88/79/202748879.db2.gz DJPNPTBXEZEGHE-SECBINFHSA-N -1 0 345.330 3.875 50 30 EHEARM Cc1cc(C([O-])=C(C#N)c2nc(-c3c(F)cccc3F)cs2)on1 ZINC000058265970 202749126 /nfs/dbraw/zinc/74/91/26/202749126.db2.gz DJPNPTBXEZEGHE-VIFPVBQESA-N -1 0 345.330 3.875 50 30 EHEARM COc1ccc(-c2nc(SCc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000002145765 201525105 /nfs/dbraw/zinc/52/51/05/201525105.db2.gz ATEZFHHLPZOZKY-UHFFFAOYSA-N -1 0 349.415 3.609 50 30 EHEARM CCC[C@H]1CCc2c(C#N)c(NC(=O)CCCC(=O)[O-])sc2C1 ZINC000002763567 201543409 /nfs/dbraw/zinc/54/34/09/201543409.db2.gz IOYBNTDQIUPJQC-NSHDSACASA-N -1 0 334.441 3.718 50 30 EHEARM O=C1/C(=N\[O-])c2ccccc2N1CCCOc1ccc2ccccc2c1 ZINC000101101612 204001171 /nfs/dbraw/zinc/00/11/71/204001171.db2.gz HVCHPRVZVHRXIQ-XDOYNYLZSA-N -1 0 346.386 3.834 50 30 EHEARM N#Cc1c(=O)[n-]c(SCc2ccccc2F)nc1-c1ccccc1 ZINC000005238212 205762477 /nfs/dbraw/zinc/76/24/77/205762477.db2.gz KBPHYAAZBIUSEG-UHFFFAOYSA-N -1 0 337.379 3.740 50 30 EHEARM C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCc1cc(=O)[n-]o1 ZINC000055576452 258015062 /nfs/dbraw/zinc/01/50/62/258015062.db2.gz KVJNERASIAINEY-AEFFLSMTSA-N -1 0 338.407 3.787 50 30 EHEARM CC(C)CCOc1ccc(C[N+]2c3ccccc3C(=N[O-])C2=O)cc1 ZINC000343516860 519674776 /nfs/dbraw/zinc/67/47/76/519674776.db2.gz CMEKQILHPABAGI-UHFFFAOYSA-N -1 0 338.407 3.802 50 30 EHEARM C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])c2C#N)C1 ZINC000239038779 524723284 /nfs/dbraw/zinc/72/32/84/524723284.db2.gz DXOWYLQBEZIRSU-KGYLQXTDSA-N -1 0 346.452 3.574 50 30 EHEARM C[C@H](OCC1CC1)C(=O)C(C#N)=C([O-])c1c[nH]c2cc(Cl)ccc21 ZINC000102358041 525900789 /nfs/dbraw/zinc/90/07/89/525900789.db2.gz KQMIKGNLHDZPFM-IINYFYTJSA-N -1 0 344.798 3.528 50 30 EHEARM Cc1ccc2nc3[n-]c(NN=Cc4ccc(Cl)cc4)nnc-3c2c1 ZINC000004738492 563509613 /nfs/dbraw/zinc/50/96/13/563509613.db2.gz SDBRUFBQQNIRJU-DJKKODMXSA-N -1 0 336.786 3.914 50 30 EHEARM Cc1ccc2nc3[n-]c(NN=Cc4c[nH]c5ccccc45)nnc-3c2c1 ZINC000005343059 563527669 /nfs/dbraw/zinc/52/76/69/563527669.db2.gz QNIZLNLJSXKCAR-UFFVCSGVSA-N -1 0 341.378 3.742 50 30 EHEARM CC1(C)CC(=O)C2=C(C1)NC(C(=O)[O-])=C[C@H]2c1ccc(Cl)cc1 ZINC000100161737 563982387 /nfs/dbraw/zinc/98/23/87/563982387.db2.gz OAKFFFZKGNHLBW-LBPRGKRZSA-N -1 0 331.799 3.639 50 30 EHEARM CCc1nc(SCc2ccc(Cl)c(Cl)c2)[n-]c(=O)c1C#N ZINC000005238888 564001346 /nfs/dbraw/zinc/00/13/46/564001346.db2.gz YVPRLZOQYQCTSU-UHFFFAOYSA-N -1 0 340.235 3.803 50 30 EHEARM N#Cc1c([N-]C(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCCCC2 ZINC000003245445 564058688 /nfs/dbraw/zinc/05/86/88/564058688.db2.gz UPGKSJFPGVBXOD-UHFFFAOYSA-N -1 0 331.353 3.642 50 30 EHEARM COc1ccc(-c2cc(C3CC3)nc(SCC(=O)[O-])c2C#N)cc1 ZINC000000193194 564132992 /nfs/dbraw/zinc/13/29/92/564132992.db2.gz FQLUIDLLIOYMAV-UHFFFAOYSA-N -1 0 340.404 3.683 50 30 EHEARM O=C([O-])c1ccc(/C=C\C(=O)c2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000222273188 1138250877 /nfs/dbraw/zinc/25/08/77/1138250877.db2.gz NFDCXBNNROQJBG-YVMONPNESA-N -1 0 331.711 3.843 50 30 EHEARM COc1ccc(-c2nc([N-]c3nc4ccccc4o3)ncc2C#N)cc1 ZINC000009089779 201768047 /nfs/dbraw/zinc/76/80/47/201768047.db2.gz WOZFJFAINCWEEW-UHFFFAOYSA-N -1 0 343.346 3.909 50 30 EHEARM O=C([O-])CCC/N=C(\c1ccc(Cl)cc1)c1cc(F)ccc1O ZINC000012428918 201845548 /nfs/dbraw/zinc/84/55/48/201845548.db2.gz RRAXPPHKWFOGGL-LVZFUZTISA-N -1 0 335.762 3.887 50 30 EHEARM CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CCC(=O)[O-])sc2C1 ZINC000005175249 201641757 /nfs/dbraw/zinc/64/17/57/201641757.db2.gz TTYLSZMKPHQQSZ-JTQLQIEISA-N -1 0 334.441 3.574 50 30 EHEARM C=CCc1cccc2cc(-c3nc4ccc([N+](=O)[O-])cc4[n-]3)c(=O)oc21 ZINC000020615310 212156031 /nfs/dbraw/zinc/15/60/31/212156031.db2.gz KRVZCVLLAGRAMT-UHFFFAOYSA-N -1 0 347.330 3.973 50 30 EHEARM C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])c2C#N)C1 ZINC000006250367 206513264 /nfs/dbraw/zinc/51/32/64/206513264.db2.gz DXOWYLQBEZIRSU-WXHSDQCUSA-N -1 0 346.452 3.574 50 30 EHEARM CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl ZINC000078984691 519786353 /nfs/dbraw/zinc/78/63/53/519786353.db2.gz UBSPYPRSKSJNRU-ZJUUUORDSA-N -1 0 336.240 3.792 50 30 EHEARM CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1 ZINC000001240781 563381026 /nfs/dbraw/zinc/38/10/26/563381026.db2.gz VGEGTZRKKIEDEN-LDADJPATSA-N -1 0 341.440 3.929 50 30 EHEARM COc1ccc(-c2csc(C(C#N)=C([O-])c3cc(C)no3)n2)cc1 ZINC000058311978 563942296 /nfs/dbraw/zinc/94/22/96/563942296.db2.gz GMDSSRWOPUPEPB-CYBMUJFWSA-N -1 0 339.376 3.605 50 30 EHEARM O=C1c2ccccc2C(=O)C(c2ccc(Br)cc2)=C1[O-] ZINC000000402492 563997519 /nfs/dbraw/zinc/99/75/19/563997519.db2.gz MZXUSAPHKQOJEY-UHFFFAOYSA-N -1 0 329.149 3.797 50 30 biogenic EHEARM COc1cccc(NC(=O)C(=O)C=C([O-])c2ccc(Cl)cc2)c1 ZINC000101355169 564019382 /nfs/dbraw/zinc/01/93/82/564019382.db2.gz ZFSZPYXIYDXVIO-YBEGLDIGSA-N -1 0 331.755 3.612 50 30 EHEARM CC(C)C(=O)NC([N-]c1ccccc1F)(C(F)(F)F)C(F)(F)F ZINC000012401198 564050396 /nfs/dbraw/zinc/05/03/96/564050396.db2.gz VCYLQBAHYUYXAP-UHFFFAOYSA-N -1 0 346.246 3.831 50 30 EHEARM C#Cc1cccc(Nc2nc3cc(C(=O)[O-])ccc3c3cncnc23)c1 ZINC000043195792 564061680 /nfs/dbraw/zinc/06/16/80/564061680.db2.gz HJGFPNFAFSFDNN-UHFFFAOYSA-N -1 0 340.342 3.601 50 30 in-vivo EHEARM Cc1ccc(S(=O)(=O)[N-]C(=O)C[C@H]2CCc3ccccc32)s1 ZINC000096407057 564147372 /nfs/dbraw/zinc/14/73/72/564147372.db2.gz MEMZXURRNNKDSX-CYBMUJFWSA-N -1 0 335.450 3.822 50 30 EHEARM COc1cc(Cl)c(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc1OC ZINC000013026611 1017678528 /nfs/dbraw/zinc/67/85/28/1017678528.db2.gz VOAVLHJWRIAWGI-VMPITWQZSA-N -1 0 346.766 3.952 50 30 EHEARM O=C1c2cc(F)ccc2SC/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000097992805 219066715 /nfs/dbraw/zinc/06/67/15/219066715.db2.gz PCOJLASZZOZUKG-YHYXMXQVSA-N -1 0 331.324 3.812 50 30 EHEARM CCc1n[n-]c(=S)n1N=Cc1cccc(OC(F)(F)C(F)F)c1 ZINC000036611503 202325682 /nfs/dbraw/zinc/32/56/82/202325682.db2.gz OZRWVSRNXJFNBG-CNHKJKLMSA-N -1 0 348.325 3.622 50 30 EHEARM O=[N+]([O-])c1cc(Br)cc(C=NNc2ccccc2)c1[O-] ZINC000038173661 202399799 /nfs/dbraw/zinc/39/97/99/202399799.db2.gz CEQSEKKWHQDRDD-OVCLIPMQSA-N -1 0 336.145 3.509 50 30 EHEARM Cc1occc1C(=O)C(C#N)=C([O-])c1cnn(-c2ccccc2C)c1C ZINC000103503109 204082266 /nfs/dbraw/zinc/08/22/66/204082266.db2.gz DKZRWOULNMXEHZ-MRXNPFEDSA-N -1 0 347.374 3.596 50 30 EHEARM C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccccc3C(=O)[O-])sc2C1 ZINC000000411684 206239513 /nfs/dbraw/zinc/23/95/13/206239513.db2.gz VEFDDNXLAAAOIT-SNVBAGLBSA-N -1 0 340.404 3.695 50 30 EHEARM CC[C@@H](C(=O)[N-]S(=O)(=O)Cc1ccccc1C#N)c1ccccc1 ZINC000048505141 521802063 /nfs/dbraw/zinc/80/20/63/521802063.db2.gz SNKOOQRHJMWWOM-QGZVFWFLSA-N -1 0 342.420 3.538 50 30 EHEARM COc1cc(C(=O)/C=C/c2ccc(Cl)cc2)ccc1OCC(=O)[O-] ZINC000006433256 522050641 /nfs/dbraw/zinc/05/06/41/522050641.db2.gz GZZFEYDWKOFIOO-XBXARRHUSA-N -1 0 346.766 3.708 50 30 EHEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc(C(C)C)cc2)cc1 ZINC000000213784 563261484 /nfs/dbraw/zinc/26/14/84/563261484.db2.gz XALIKGAKTNIUFV-UHFFFAOYSA-N -1 0 332.425 3.833 50 30 EHEARM Cc1sc(NC(=O)CC2(C(=O)[O-])CCCCCC2)c(C#N)c1C ZINC000014163185 563983345 /nfs/dbraw/zinc/98/33/45/563983345.db2.gz CUWMKCGNWCMQCG-UHFFFAOYSA-N -1 0 334.441 3.990 50 30 EHEARM C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002574680 563989700 /nfs/dbraw/zinc/98/97/00/563989700.db2.gz YVBLQCANYSFEBN-GOSISDBHSA-N -1 0 337.375 3.554 50 30 EHEARM Cc1[nH]c2ccccc2c1C(=O)C(C#N)=C([O-])c1ccc2c(c1)COC2 ZINC000104078601 564023725 /nfs/dbraw/zinc/02/37/25/564023725.db2.gz CFAZMBSQMZETRZ-KRWDZBQOSA-N -1 0 344.370 3.712 50 30 EHEARM N#CC(=C([O-])c1ccccc1-n1cccn1)c1nc2ccccc2s1 ZINC000048823730 564032251 /nfs/dbraw/zinc/03/22/51/564032251.db2.gz JOBCQHRYIQCQDW-CQSZACIVSA-N -1 0 344.399 3.972 50 30 EHEARM O=C([N-]S(=O)(=O)Cc1ccccc1Cl)[C@@H]1C[C@@H]1c1ccco1 ZINC000083791594 564063488 /nfs/dbraw/zinc/06/34/88/564063488.db2.gz LJVRVKUQGHEWKA-NWDGAFQWSA-N -1 0 339.800 3.523 50 30 EHEARM CC(=O)C(N=Nc1ccc(Br)cc1)=C([O-])c1ccccc1 ZINC000100290203 564084901 /nfs/dbraw/zinc/08/49/01/564084901.db2.gz RRGHQSWHQLXGOI-XDJHFCHBSA-N -1 0 345.196 3.689 50 30 EHEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2cccc(OC)c2)c1 ZINC000005911333 564093362 /nfs/dbraw/zinc/09/33/62/564093362.db2.gz ROHIVWGBMGCJMW-WOJGMQOQSA-N -1 0 340.408 3.507 50 30 EHEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc([N+](=O)[O-])c2)c1 ZINC000005981741 564112607 /nfs/dbraw/zinc/11/26/07/564112607.db2.gz WYOFBBQKUFWURX-LICLKQGHSA-N -1 0 339.380 3.707 50 30 EHEARM CC1=NN(c2ccc(C([O-])=C(C#N)c3nc4ccccc4o3)cc2)CC1 ZINC000054736462 564122843 /nfs/dbraw/zinc/12/28/43/564122843.db2.gz VDSVKJPEDJGSRN-MRXNPFEDSA-N -1 0 344.374 3.904 50 30 EHEARM N#Cc1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])sc2c1CCCCC2 ZINC000002744976 564152346 /nfs/dbraw/zinc/15/23/46/564152346.db2.gz OUJRKYBKGGSGMY-OLZOCXBDSA-N -1 0 346.452 3.718 50 30 EHEARM CCOc1ccc(/C=C/C(=O)c2ccc(NC(C)=O)cc2[O-])cc1 ZINC000032502218 564161573 /nfs/dbraw/zinc/16/15/73/564161573.db2.gz CBFBPWNLTRWSLU-IZZDOVSWSA-N -1 0 325.364 3.645 50 30 EHEARM CC(C)(C)c1ccc(Oc2ccc(/C(N)=N/O)cc2[N+](=O)[O-])cc1 ZINC000004393716 201359763 /nfs/dbraw/zinc/35/97/63/201359763.db2.gz LYUOFFGRTJXFPW-UHFFFAOYSA-N -1 0 329.356 3.779 50 30 EHEARM CCCc1ccc(N[C@H](c2cccc(C#N)c2)[P@@](=O)([O-])O)cc1 ZINC000012523585 207164188 /nfs/dbraw/zinc/16/41/88/207164188.db2.gz PZLLRDLFNHKFFP-KRWDZBQOSA-N -1 0 330.324 3.799 50 30 EHEARM Cc1ccc(/C(COc2ccc3c4c(c(=O)oc3c2)CCC4)=N\[O-])cc1 ZINC000012660832 207184796 /nfs/dbraw/zinc/18/47/96/207184796.db2.gz FMBXQTZOIBZZIO-QOCHGBHMSA-N -1 0 349.386 3.847 50 30 biogenic EHEARM CCCNC(=O)c1cccc(C(=O)Nc2cccc(C(C)=O)c2O)c1 ZINC000328596657 258042468 /nfs/dbraw/zinc/04/24/68/258042468.db2.gz MXAYMQUXZFBFEU-UHFFFAOYSA-N -1 0 340.379 3.946 50 30 EHEARM Oc1ccc(Cl)cc1C=Nn1c(=S)[n-]nc1-c1ccccc1 ZINC000005516937 563536526 /nfs/dbraw/zinc/53/65/26/563536526.db2.gz ZKEMXGXCRMHCJE-RQZCQDPDSA-N -1 0 330.800 3.849 50 30 EHEARM Cc1cc(F)c(S(=O)(=O)[N-]C(=O)[C@H](C)c2ccsc2)cc1F ZINC000096474020 563954756 /nfs/dbraw/zinc/95/47/56/563954756.db2.gz ANERILNKDLSZET-SECBINFHSA-N -1 0 345.392 3.784 50 30 EHEARM Cc1ccc(OCCC[N+]2C(=O)C(=N[O-])c3cc(C)cc(C)c32)cc1 ZINC000343516873 564053934 /nfs/dbraw/zinc/05/39/34/564053934.db2.gz DXCXMJXROWMZHC-UHFFFAOYSA-N -1 0 338.407 3.571 50 30 EHEARM Cc1cccc2c1N(CCOc1ccc3ccccc3c1)C(=O)C2=N[O-] ZINC000252458630 564118603 /nfs/dbraw/zinc/11/86/03/564118603.db2.gz YEUBVHNDXVXXQQ-UHFFFAOYSA-N -1 0 346.386 3.752 50 30 EHEARM CCCCc1nc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)c[nH]1 ZINC000067847422 564134939 /nfs/dbraw/zinc/13/49/39/564134939.db2.gz OBWOIYXGHHIFMN-UHFFFAOYSA-N -1 0 333.395 3.641 50 30 EHEARM N#CC(=C([O-])c1ccc2nsnc2c1)c1nc2ccccc2s1 ZINC000390834010 564138863 /nfs/dbraw/zinc/13/88/63/564138863.db2.gz QHRUXSBQSIIEBD-JTQLQIEISA-N -1 0 336.401 3.791 50 30 EHEARM N#Cc1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])sc2c1CCCCC2 ZINC000002744975 564152353 /nfs/dbraw/zinc/15/23/53/564152353.db2.gz OUJRKYBKGGSGMY-STQMWFEESA-N -1 0 346.452 3.718 50 30 EHEARM N#Cc1cnc2ccc(Cl)cc2c1NC1CCC(C(=O)[O-])CC1 ZINC000263558417 564163997 /nfs/dbraw/zinc/16/39/97/564163997.db2.gz PRAGDGDJUBUCBB-UHFFFAOYSA-N -1 0 329.787 3.815 50 30 EHEARM Cc1cccc2c1OC/C(=C/c1ccc(OCCC(=O)[O-])cc1)C2=O ZINC000063411644 1033303158 /nfs/dbraw/zinc/30/31/58/1033303158.db2.gz CFRDHLINFTYGEE-PTNGSMBKSA-N -1 0 338.359 3.507 50 30 EHEARM N#CC(=C([O-])c1noc2c1CCCC2)c1nc2cc(F)ccc2s1 ZINC000069769772 203045549 /nfs/dbraw/zinc/04/55/49/203045549.db2.gz FRYSWBLLYWLABH-NSHDSACASA-N -1 0 341.367 3.792 50 30 EHEARM CCc1n[n-]c(=S)n1N=Cc1cccc(OCc2ccccc2)c1 ZINC000005686830 563545789 /nfs/dbraw/zinc/54/57/89/563545789.db2.gz KDBKDPBUWHSFDO-XDHOZWIPSA-N -1 0 338.436 3.964 50 30 EHEARM Cc1cc(F)c(S(=O)(=O)[N-]C(=O)CCc2cccs2)cc1F ZINC000096474039 563954884 /nfs/dbraw/zinc/95/48/84/563954884.db2.gz RLNKTWJRDMWJHI-UHFFFAOYSA-N -1 0 345.392 3.613 50 30 EHEARM Cc1ccoc1C(=O)C(C#N)=C([O-])c1cnc(-c2ccsc2)s1 ZINC000101093375 564018783 /nfs/dbraw/zinc/01/87/83/564018783.db2.gz IPTUDWOLHXXJQL-LLVKDONJSA-N -1 0 342.401 3.978 50 30 EHEARM COc1ccc(CCC(=O)C(C#N)=C([O-])c2ccc(C)s2)cc1 ZINC000102763724 564020520 /nfs/dbraw/zinc/02/05/20/564020520.db2.gz AYXXIXWUTOIHLN-HNNXBMFYSA-N -1 0 327.405 3.590 50 30 EHEARM Cc1ccc(OCCCN2C(=O)/C(=N\[O-])c3cc(C)cc(C)c32)cc1 ZINC000046084889 564029549 /nfs/dbraw/zinc/02/95/49/564029549.db2.gz MKDVJUAGHUJCHB-UZYVYHOESA-N -1 0 338.407 3.606 50 30 EHEARM Cc1ccc2c(c1)C(=N[O-])C(=O)[N+]2CCOc1cccc2ccccc21 ZINC000343516991 564053951 /nfs/dbraw/zinc/05/39/51/564053951.db2.gz WRRZANOIZHUUTE-UHFFFAOYSA-N -1 0 346.386 3.717 50 30 EHEARM COc1ccc([C@H](C)C(=O)[N-]S(=O)(=O)c2ccc(C)s2)cc1 ZINC000075134401 564080538 /nfs/dbraw/zinc/08/05/38/564080538.db2.gz CBOXYNJWVYWHFO-NSHDSACASA-N -1 0 339.438 3.514 50 30 EHEARM CC[C@](C)(CC(=O)[O-])CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000007737307 564122431 /nfs/dbraw/zinc/12/24/31/564122431.db2.gz YAABZXWBKZAXGB-ZMZPIMSZSA-N -1 0 348.468 3.964 50 30 EHEARM CCCCCCCCCCCCN(CCO)C(=O)CCCC(=O)[O-] ZINC000100730494 564177718 /nfs/dbraw/zinc/17/77/18/564177718.db2.gz SIJMWLFIXNIFHL-UHFFFAOYSA-N -1 0 343.508 3.983 50 30 EHEARM O=C([O-])c1cc(/N=C\c2ccc(N3CCCC3)c(F)c2)ccc1O ZINC000033162116 202251378 /nfs/dbraw/zinc/25/13/78/202251378.db2.gz LAGGFPFESMFYBI-JAIQZWGSSA-N -1 0 328.343 3.580 50 30 EHEARM COc1cc([N+](=O)[O-])cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1[O-] ZINC000035771235 202309455 /nfs/dbraw/zinc/30/94/55/202309455.db2.gz WNVHQBTVLIPNOU-VXLYETTFSA-N -1 0 330.384 3.697 50 30 EHEARM Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(N(C)C)cc1 ZINC000006533985 201684952 /nfs/dbraw/zinc/68/49/52/201684952.db2.gz NCUZHICTGZVYJY-XDHOZWIPSA-N -1 0 337.452 3.864 50 30 EHEARM N#CC(C(=O)NC1CCCCC1)=C([O-])c1cc(Cl)cc(Cl)c1 ZINC000103259818 204070302 /nfs/dbraw/zinc/07/03/02/204070302.db2.gz AYCLHSBXRXEZPK-CQSZACIVSA-N -1 0 339.222 3.765 50 30 EHEARM COc1cc(C([O-])=C(C#N)C(=O)CC(C)(C)C)cc(Cl)c1OC ZINC000103267472 204071068 /nfs/dbraw/zinc/07/10/68/204071068.db2.gz QNPSAOQRWOIIFY-LLVKDONJSA-N -1 0 337.803 3.685 50 30 EHEARM N#CC(C(=O)CC[C@@H]1CCCO1)=C([O-])c1c[nH]c2cc(Cl)ccc12 ZINC000103750419 204086227 /nfs/dbraw/zinc/08/62/27/204086227.db2.gz RGTBQJKQRUZFPD-JSGCOSHPSA-N -1 0 344.798 3.672 50 30 EHEARM O=C([N-]S(=O)(=O)Cc1noc2ccccc21)C1=CCCCCC1 ZINC000097164010 258068682 /nfs/dbraw/zinc/06/86/82/258068682.db2.gz MATPEWPARDZWKQ-UHFFFAOYSA-N -1 0 334.397 3.505 50 30 EHEARM Cc1nn(Cc2ccccc2)c(C)c1C=NNc1ccc(C(=O)[O-])cc1 ZINC000005530720 526292831 /nfs/dbraw/zinc/29/28/31/526292831.db2.gz CNDWHFWTFQPLPU-CIAFOILYSA-N -1 0 348.406 3.692 50 30 EHEARM CN1C(=O)/C(=C/c2cccs2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100260781 563992041 /nfs/dbraw/zinc/99/20/41/563992041.db2.gz BUFZTYNSBSPLTI-WBCCSYDZSA-N -1 0 344.417 3.680 50 30 EHEARM O=S(=O)(c1ccc(Cl)cc1)[C@H](/C=C/c1ccccc1)/C=N\[O-] ZINC000005278485 564002335 /nfs/dbraw/zinc/00/23/35/564002335.db2.gz XUSCYBUGACJACX-FDYONWCTSA-N -1 0 335.812 3.656 50 30 EHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc2cccnc21 ZINC000018158376 564018456 /nfs/dbraw/zinc/01/84/56/564018456.db2.gz GXQROQGWCVHWGW-KOWBDXASSA-N -1 0 328.375 3.976 50 30 EHEARM CCOC(=O)C(CC(=O)c1ccc(Cl)cc1)=Nc1cccc(O)c1 ZINC000102229507 564083953 /nfs/dbraw/zinc/08/39/53/564083953.db2.gz YTAODADZRNMASR-LFIBNONCSA-N -1 0 345.782 3.787 50 30 EHEARM N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2SC(F)F)cc1 ZINC000007055911 564103986 /nfs/dbraw/zinc/10/39/86/564103986.db2.gz VFMYDMIZLYKTPX-UHFFFAOYSA-N -1 0 340.376 3.674 50 30 EHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2cccc(C)c2)ccc1O ZINC000001238932 564117919 /nfs/dbraw/zinc/11/79/19/564117919.db2.gz YBMBQKSZTUJTCS-VCHYOVAHSA-N -1 0 340.408 3.513 50 30 EHEARM O=c1c(N=Nc2ccccc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000252461640 564118714 /nfs/dbraw/zinc/11/87/14/564118714.db2.gz NESZIHZYMBXOQD-UHFFFAOYSA-N -1 0 340.386 3.906 50 30 EHEARM C=CCSc1ccccc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000007709674 564122161 /nfs/dbraw/zinc/12/21/61/564122161.db2.gz DJEODVCARMCBIE-UHFFFAOYSA-N -1 0 330.434 3.637 50 30 EHEARM CN1C(=O)/C(=C\c2ccccc2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000252623541 564122960 /nfs/dbraw/zinc/12/29/60/564122960.db2.gz OTNVXYKFALLLDA-QBLKWEPVSA-N -1 0 338.388 3.619 50 30 EHEARM CSc1ccc(/C=C/C(=O)c2cccc(OCC(=O)[O-])c2)cc1 ZINC000008322906 564164373 /nfs/dbraw/zinc/16/43/73/564164373.db2.gz TVDWECQLLXDOTH-JXMROGBWSA-N -1 0 328.389 3.768 50 30 EHEARM COc1cc(/C=C2\CSc3ccccc3C2=O)cc([N+](=O)[O-])c1[O-] ZINC000041106825 564173260 /nfs/dbraw/zinc/17/32/60/564173260.db2.gz BZIJOQYLHQBHKO-IZZDOVSWSA-N -1 0 343.360 3.681 50 30 EHEARM CCC(CC)(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(=O)[O-] ZINC000010168108 211151579 /nfs/dbraw/zinc/15/15/79/211151579.db2.gz SCOMGZYODSOZHQ-LLVKDONJSA-N -1 0 348.468 3.964 50 30 EHEARM Cc1csc(C(C#N)=C([O-])c2cnn(-c3ccccc3Cl)c2)n1 ZINC000050205003 526402892 /nfs/dbraw/zinc/40/28/92/526402892.db2.gz YDJHTLHJDRGNNU-LBPRGKRZSA-N -1 0 342.811 3.781 50 30 EHEARM CC(C)[C@H](CC(=O)[N-]S(=O)(=O)c1cccnc1)c1ccccc1 ZINC000071799762 563921858 /nfs/dbraw/zinc/92/18/58/563921858.db2.gz AOJVQCBADDDXPG-INIZCTEOSA-N -1 0 332.425 3.557 50 30 EHEARM CC[C@H](C(=O)[N-]S(=O)(=O)c1cccc(OC)c1)c1ccccc1 ZINC000058187598 563939375 /nfs/dbraw/zinc/93/93/75/563939375.db2.gz HDHKNGFTPVDNRU-INIZCTEOSA-N -1 0 333.409 3.534 50 30 EHEARM O=C(Cc1ccc2ccccc2c1)[N-]S(=O)(=O)c1cccs1 ZINC000048427835 564031766 /nfs/dbraw/zinc/03/17/66/564031766.db2.gz AWLRQIYGIUPSEE-UHFFFAOYSA-N -1 0 331.418 3.789 50 30 EHEARM N#Cc1cccc(S(=O)(=O)[N-]c2nc3ccc(Cl)cc3s2)c1 ZINC000028248345 564045295 /nfs/dbraw/zinc/04/52/95/564045295.db2.gz LSJWTXXFXLUIBS-UHFFFAOYSA-N -1 0 349.824 3.622 50 30 EHEARM Cc1ccc2c(c1)C(=N[O-])C(=O)[N+]2CCOc1ccc2ccccc2c1 ZINC000343516849 564053921 /nfs/dbraw/zinc/05/39/21/564053921.db2.gz CIBHZHKVLRAGOK-UHFFFAOYSA-N -1 0 346.386 3.717 50 30 EHEARM Cc1csc(C(C#N)=C([O-])c2cnc(Oc3ccccc3)cn2)n1 ZINC000091104477 564087368 /nfs/dbraw/zinc/08/73/68/564087368.db2.gz DNADZNNOQPWHTP-CYBMUJFWSA-N -1 0 336.376 3.524 50 30 EHEARM CC1=NN(c2ccc(C([O-])=C(C#N)c3nc4ccccc4o3)cc2)CC1 ZINC000054736464 564122850 /nfs/dbraw/zinc/12/28/50/564122850.db2.gz VDSVKJPEDJGSRN-INIZCTEOSA-N -1 0 344.374 3.904 50 30 EHEARM Cc1csc(C(C#N)=C([O-])c2nn(CC(C)C)cc2C(F)F)n1 ZINC000095447480 564140561 /nfs/dbraw/zinc/14/05/61/564140561.db2.gz QTGRNCAXVOBDJF-SNVBAGLBSA-N -1 0 338.383 3.732 50 30 EHEARM CCC[C@@H]1CCc2c(C#N)c(NC(=O)CCCC(=O)[O-])sc2C1 ZINC000002763568 564152484 /nfs/dbraw/zinc/15/24/84/564152484.db2.gz IOYBNTDQIUPJQC-LLVKDONJSA-N -1 0 334.441 3.718 50 30 EHEARM CCOc1cc(C#N)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000002886320 564152927 /nfs/dbraw/zinc/15/29/27/564152927.db2.gz FFIDRGOJCGRSLQ-UHFFFAOYSA-N -1 0 331.755 3.888 50 30 EHEARM CCOc1ccccc1/C=C/C(=O)c1cc(NC(C)=O)ccc1[O-] ZINC000032502243 564161571 /nfs/dbraw/zinc/16/15/71/564161571.db2.gz HNFWKTDOVAYBGH-CSKARUKUSA-N -1 0 325.364 3.645 50 30 EHEARM COc1cc(/C=C/C(=O)c2cc(Br)ccc2[O-])ccc1O ZINC000004252500 210154466 /nfs/dbraw/zinc/15/44/66/210154466.db2.gz FMTJNDKVJOOMQW-GORDUTHDSA-N -1 0 349.180 3.765 50 30 EHEARM COc1ccc(-c2nc(N)c(C#N)c(-c3ccc(O)c(O)c3)c2C)cc1 ZINC000067770750 215208340 /nfs/dbraw/zinc/20/83/40/215208340.db2.gz VJYNQKYQZXCVRB-UHFFFAOYSA-N -1 0 347.374 3.598 50 30 EHEARM CC/C(C)=N/N=c1/[n-]c(-c2cc3cccc(OC)c3oc2=O)cs1 ZINC000004815262 210285465 /nfs/dbraw/zinc/28/54/65/210285465.db2.gz KFEBLGYEVFCJCX-VXLYETTFSA-N -1 0 343.408 3.545 50 30 EHEARM COc1cccc(CCC(=O)C(C#N)=C([O-])c2ccc(C)s2)c1 ZINC000102763732 525883217 /nfs/dbraw/zinc/88/32/17/525883217.db2.gz MRDWUUQMXZRRDV-HNNXBMFYSA-N -1 0 327.405 3.590 50 30 EHEARM COc1cc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(OC)cc1Cl ZINC000005291467 563525693 /nfs/dbraw/zinc/52/56/93/563525693.db2.gz QHOJVALFYJDODP-CAOOACKPSA-N -1 0 336.731 3.722 50 30 EHEARM COc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c(OC)c1 ZINC000005879883 563552870 /nfs/dbraw/zinc/55/28/70/563552870.db2.gz UTMIIIRHKFSEHC-WOJGMQOQSA-N -1 0 346.456 3.888 50 30 EHEARM C=CCc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)c1O ZINC000006492915 563569962 /nfs/dbraw/zinc/56/99/62/563569962.db2.gz PEMIHEDWSNAPDD-XDHOZWIPSA-N -1 0 336.420 3.924 50 30 EHEARM Cc1c2ccccc2[nH]c1C(=O)[N-]S(=O)(=O)c1ccccc1Cl ZINC000003194058 563918824 /nfs/dbraw/zinc/91/88/24/563918824.db2.gz YROCLEFIKRPTBJ-UHFFFAOYSA-N -1 0 348.811 3.823 50 30 EHEARM Cc1cc(F)c(S(=O)(=O)[N-]C(=O)[C@@H](C)c2cccs2)cc1F ZINC000096474036 563954716 /nfs/dbraw/zinc/95/47/16/563954716.db2.gz LKWROJNQGOJLEB-VIFPVBQESA-N -1 0 345.392 3.784 50 30 EHEARM N#CC(=C([O-])c1cnn(-c2ccccc2F)c1)c1nc2ccccc2o1 ZINC000060768678 563974648 /nfs/dbraw/zinc/97/46/48/563974648.db2.gz XZUJSTKDGABYRD-CYBMUJFWSA-N -1 0 346.321 3.643 50 30 EHEARM COc1ccc(NC(=O)C(=O)C=C([O-])c2ccc(Cl)cc2)cc1 ZINC000100252147 563982465 /nfs/dbraw/zinc/98/24/65/563982465.db2.gz PHTKIGLPLIIZND-YBEGLDIGSA-N -1 0 331.755 3.612 50 30 EHEARM Cc1ccc2c(C([O-])=C(C#N)C(=O)NCc3ccccc3)csc2c1 ZINC000408515366 563992997 /nfs/dbraw/zinc/99/29/97/563992997.db2.gz JWBGMHWXZNJAHD-INIZCTEOSA-N -1 0 348.427 3.849 50 30 EHEARM N#Cc1c(=O)[n-]cc(C=NN=Cc2ccccc2)c1Nc1ccccc1 ZINC000253531389 564133006 /nfs/dbraw/zinc/13/30/06/564133006.db2.gz IQINVWKZELEQSD-UHFFFAOYSA-N -1 0 341.374 3.855 50 30 EHEARM O=C([O-])COc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O ZINC000002439496 564135149 /nfs/dbraw/zinc/13/51/49/564135149.db2.gz GHPCTXUTGCAZGR-CHHVJCJISA-N -1 0 348.713 3.559 50 30 EHEARM C[C@@H]1CC(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C[C@@H](C)C1 ZINC000096500249 564148808 /nfs/dbraw/zinc/14/88/08/564148808.db2.gz HWCZJXPXGKDPPY-UWVGGRQHSA-N -1 0 329.384 3.688 50 30 EHEARM Cc1c(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc(C#N)n1C ZINC000006047531 1138938948 /nfs/dbraw/zinc/93/89/48/1138938948.db2.gz AJZNOTFJYAIKEQ-NTUHNPAUSA-N -1 0 337.404 3.830 50 30 EHEARM O=c1c(N=Nc2ccccc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000004578356 210224625 /nfs/dbraw/zinc/22/46/25/210224625.db2.gz NESZIHZYMBXOQD-ATJXCDBQSA-N -1 0 340.386 3.906 50 30 EHEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1ccc(C)cc1 ZINC000101247076 219119488 /nfs/dbraw/zinc/11/94/88/219119488.db2.gz GQDLGXAJAAWGBL-LFVOPCPISA-N -1 0 347.414 3.911 50 30 EHEARM O=C([O-])c1ccc(NN=Cc2ccc(Br)s2)cc1 ZINC000003909678 210092144 /nfs/dbraw/zinc/09/21/44/210092144.db2.gz ZPTHCWJYXPQQQQ-VGOFMYFVSA-N -1 0 325.187 3.655 50 30 EHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(-c3ccccc3)cc2)C(=O)O1 ZINC000003543723 210050282 /nfs/dbraw/zinc/05/02/82/210050282.db2.gz AYDSXJQLMORBSH-JTPHSUOKSA-N -1 0 332.355 3.582 50 30 EHEARM C[C@H](Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1)C2=O)C(=O)[O-] ZINC000009420098 211080407 /nfs/dbraw/zinc/08/04/07/211080407.db2.gz OQOSITQCYOEVOZ-SYEOYNTFSA-N -1 0 344.750 3.808 50 30 EHEARM COc1cc(/C=C/C(=O)c2ccc(C(=O)[O-])cc2[O-])ccc1SC ZINC000328596892 258042387 /nfs/dbraw/zinc/04/23/87/258042387.db2.gz BHMRRTXYZCKVBI-XVNBXDOJSA-N -1 0 344.388 3.717 50 30 EHEARM CC(C)(C)c1ccc(OCC[N+]2c3ccccc3C(=N[O-])C2=O)cc1 ZINC000343516962 519041727 /nfs/dbraw/zinc/04/17/27/519041727.db2.gz PSOYLXLMPWTHRW-UHFFFAOYSA-N -1 0 338.407 3.553 50 30 EHEARM O=C([N-]S(=O)(=O)c1ccsc1)c1scnc1C1CCCC1 ZINC000097136974 563968109 /nfs/dbraw/zinc/96/81/09/563968109.db2.gz AOWFESFWKKXDLB-UHFFFAOYSA-N -1 0 342.467 3.556 50 30 EHEARM Cc1cc([O-])c(/C=N/OCc2ccc(Cl)cc2Cl)c(=O)o1 ZINC000003104939 563471981 /nfs/dbraw/zinc/47/19/81/563471981.db2.gz OHOZTBLDWQPYER-UBKPWBPPSA-N -1 0 328.151 3.511 50 30 EHEARM CCOc1cc(C=NNc2ccccc2Cl)ccc1OCC(=O)[O-] ZINC000034877763 563919877 /nfs/dbraw/zinc/91/98/77/563919877.db2.gz CLULTQBTYJWINS-GRSHGNNSSA-N -1 0 348.786 3.648 50 30 EHEARM Cc1cc(F)cc(S(=O)(=O)[N-]C(=O)[C@@H](C)Cc2cccs2)c1 ZINC000096466291 563954270 /nfs/dbraw/zinc/95/42/70/563954270.db2.gz OKXWAKOVDPJSPR-NSHDSACASA-N -1 0 341.429 3.720 50 30 EHEARM CN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000100259464 563991968 /nfs/dbraw/zinc/99/19/68/563991968.db2.gz PJPDCTXMIDGSLD-DPEHCCBOSA-N -1 0 345.757 3.531 50 30 EHEARM Cc1cc(C([O-])=C(C#N)c2nccc3ccccc32)cc([N+](=O)[O-])c1 ZINC000408514482 563992890 /nfs/dbraw/zinc/99/28/90/563992890.db2.gz GSNZINHWSPGSNY-QGZVFWFLSA-N -1 0 331.331 3.942 50 30 EHEARM CC[C@H]1CCc2c(C#N)c(NC(=O)C[C@@H](C)CC(=O)[O-])sc2C1 ZINC000017070500 564116347 /nfs/dbraw/zinc/11/63/47/564116347.db2.gz FXVGQYVZVJIZNY-MNOVXSKESA-N -1 0 334.441 3.574 50 30 EHEARM Cc1cc(C)nc(C(C#N)=C([O-])c2ccc(Oc3ccccc3)o2)n1 ZINC000079014722 564137590 /nfs/dbraw/zinc/13/75/90/564137590.db2.gz RMFPJDHKCXMZTH-OAHLLOKOSA-N -1 0 333.347 3.969 50 30 EHEARM Cc1cc(=O)[n-]c(SCC(=O)Nc2cccc3ccccc32)c1C#N ZINC000008685963 564166343 /nfs/dbraw/zinc/16/63/43/564166343.db2.gz SNODLIOFGYJKHO-UHFFFAOYSA-N -1 0 349.415 3.851 50 30 EHEARM COc1ccc(Cl)cc1NC(=O)C(=O)C=C([O-])c1ccc(F)cc1 ZINC000101355155 219124477 /nfs/dbraw/zinc/12/44/77/219124477.db2.gz CMOXPGVRUJKVIK-DHDCSXOGSA-N -1 0 349.745 3.751 50 30 EHEARM O=C([N-]S(=O)(=O)c1ccccc1)C1(c2ccc(F)cc2)CCC1 ZINC000048405943 213937222 /nfs/dbraw/zinc/93/72/22/213937222.db2.gz POVHRRJWGVNMHH-UHFFFAOYSA-N -1 0 333.384 3.593 50 30 EHEARM O=C([O-])c1ccc(NN=Cc2cc(Br)cs2)cc1 ZINC000003909670 210092996 /nfs/dbraw/zinc/09/29/96/210092996.db2.gz UZUDFVMVQQIRSJ-MKMNVTDBSA-N -1 0 325.187 3.655 50 30 EHEARM COc1cc(C([O-])=C(C#N)C(=O)CC(C)(C)C)cc(Cl)c1OC ZINC000103267476 219278721 /nfs/dbraw/zinc/27/87/21/219278721.db2.gz QNPSAOQRWOIIFY-NSHDSACASA-N -1 0 337.803 3.685 50 30 EHEARM O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000095681622 258067312 /nfs/dbraw/zinc/06/73/12/258067312.db2.gz JZHDEEOTEUVLHR-UHFFFAOYSA-N -1 0 346.067 3.513 50 30 EHEARM Cc1c(C(=O)Nc2cc(C#N)ccc2[O-])cnn1-c1cc(C)ccc1C ZINC000159880829 533821454 /nfs/dbraw/zinc/82/14/54/533821454.db2.gz NBGASCGMSXBIRO-UHFFFAOYSA-N -1 0 346.390 3.627 50 30 EHEARM CCOC(=O)NC([N-]c1ccccc1F)(C(F)(F)F)C(F)(F)F ZINC000002937643 563463928 /nfs/dbraw/zinc/46/39/28/563463928.db2.gz FUAALAGJAVWZNP-UHFFFAOYSA-N -1 0 348.218 3.805 50 30 EHEARM CCCOc1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1 ZINC000005738402 563548122 /nfs/dbraw/zinc/54/81/22/563548122.db2.gz YUZZJVWFLDAKSH-GZTJUZNOSA-N -1 0 328.397 3.872 50 30 EHEARM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)CCCc2ccccc2)cc1 ZINC000048472911 564031878 /nfs/dbraw/zinc/03/18/78/564031878.db2.gz YJPQADFNUSWMGM-UHFFFAOYSA-N -1 0 345.420 3.557 50 30 EHEARM N#CC(C(=O)[C@@H]1C[C@H]1c1ccccc1F)=C([O-])c1ccc(F)c(F)c1 ZINC000252680300 564124945 /nfs/dbraw/zinc/12/49/45/564124945.db2.gz YUJMCXBOOZNFKB-BFHYXJOUSA-N -1 0 343.304 3.799 50 30 EHEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)c1OC ZINC000015856900 564128992 /nfs/dbraw/zinc/12/89/92/564128992.db2.gz IBHRRZQEQACVTP-UHFFFAOYSA-N -1 0 340.408 3.507 50 30 EHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2cc(C)cc(C)c2)c1=O ZINC000100711370 219105368 /nfs/dbraw/zinc/10/53/68/219105368.db2.gz GJRRVNZZXUZGFX-UHFFFAOYSA-N -1 0 348.402 3.762 50 30 EHEARM Cc1ccc2c(c1)/C(=N/[O-])C(=O)N2Cc1cccc(C(F)(F)F)c1 ZINC000100911790 219111073 /nfs/dbraw/zinc/11/10/73/219111073.db2.gz LMGRZPOMTGPBJQ-QNGOZBTKSA-N -1 0 334.297 3.739 50 30 EHEARM Cc1cc(=O)oc2c1ccc([O-])c2C(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000003999387 210097523 /nfs/dbraw/zinc/09/75/23/210097523.db2.gz WZYHRUWKHBHYIZ-UXBLZVDNSA-N -1 0 349.386 3.769 50 30 biogenic EHEARM CCCCNC(=O)N=S(=O)([O-])c1ccc(C2CCCCC2)cc1 ZINC000040116185 213269040 /nfs/dbraw/zinc/26/90/40/213269040.db2.gz VWSKMPPUSPIMRA-UHFFFAOYSA-N -1 0 338.473 3.727 50 30 EHEARM COc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1OC ZINC000001244432 563381295 /nfs/dbraw/zinc/38/12/95/563381295.db2.gz MMGOAOOTTICGBZ-WOJGMQOQSA-N -1 0 346.456 3.888 50 30 EHEARM FC(F)(F)c1n[n-]c(=S)n1N=Cc1c(Cl)cccc1Cl ZINC000002544714 563440265 /nfs/dbraw/zinc/44/02/65/563440265.db2.gz OZAOXBQZRWWBHC-AYSLTRBKSA-N -1 0 341.145 3.775 50 30 EHEARM O=[N+]([O-])c1ccc([O-])c(/N=C/c2cc(Br)ccc2O)c1 ZINC000005427505 563532242 /nfs/dbraw/zinc/53/22/42/563532242.db2.gz SUBBKZMSBSBDLO-VIZOYTHASA-N -1 0 337.129 3.519 50 30 EHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](c1ccc(F)cc1)C(C#N)C#N ZINC000000500899 564018982 /nfs/dbraw/zinc/01/89/82/564018982.db2.gz RFPUPMVXVKPVJV-OALUTQOASA-N -1 0 346.365 3.612 50 30 EHEARM C[C@@H](OCC1CC1)C(=O)C(C#N)=C([O-])c1c[nH]c2cc(Cl)ccc21 ZINC000102358050 564019967 /nfs/dbraw/zinc/01/99/67/564019967.db2.gz KQMIKGNLHDZPFM-YGRLFVJLSA-N -1 0 344.798 3.528 50 30 EHEARM COc1cccc(CCC(=O)C(C#N)=C([O-])c2ccc(C)s2)c1 ZINC000102763735 564020519 /nfs/dbraw/zinc/02/05/19/564020519.db2.gz MRDWUUQMXZRRDV-OAHLLOKOSA-N -1 0 327.405 3.590 50 30 EHEARM O=C([O-])c1cccc(C#Cc2cccc(NC(=O)c3ccoc3)c2)c1 ZINC000170604236 564109501 /nfs/dbraw/zinc/10/95/01/564109501.db2.gz HPZDTLSFVGWVFX-UHFFFAOYSA-N -1 0 331.327 3.630 50 30 EHEARM COc1ccc(-c2csc(C(C#N)=C([O-])c3cc(C)on3)n2)cc1 ZINC000071859296 564111388 /nfs/dbraw/zinc/11/13/88/564111388.db2.gz CVMMNBGOWRVQGW-CYBMUJFWSA-N -1 0 339.376 3.605 50 30 EHEARM Oc1ccccc1C=Nn1c(=S)[n-]nc1-c1cccc(Cl)c1 ZINC000001276318 564117907 /nfs/dbraw/zinc/11/79/07/564117907.db2.gz HJDJLVIVDLCDEF-RQZCQDPDSA-N -1 0 330.800 3.849 50 30 EHEARM CC(=O)C(N=Nc1ccc(Br)cc1)=C([O-])c1ccccc1 ZINC000252627302 564123393 /nfs/dbraw/zinc/12/33/93/564123393.db2.gz RRGHQSWHQLXGOI-UHFFFAOYSA-N -1 0 345.196 3.689 50 30 EHEARM COc1cc(/C=C2\Oc3c(cccc3Cl)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000299738173 564150480 /nfs/dbraw/zinc/15/04/80/564150480.db2.gz FXAZVMIQLAYMDM-QPEQYQDCSA-N -1 0 347.710 3.579 50 30 EHEARM COCc1c2ccccc2oc1C([O-])=C(C#N)c1nc2ccccc2[nH]1 ZINC000041497520 564173939 /nfs/dbraw/zinc/17/39/39/564173939.db2.gz IIPMPSOLOQBHLA-ZDUSSCGKSA-N -1 0 345.358 3.946 50 30 EHEARM [O-]/N=C(/c1cnc2c(Cl)cc(C(F)(F)F)cn12)C(F)(F)F ZINC001481522291 1042878585 /nfs/dbraw/zinc/87/85/85/1042878585.db2.gz URVFEROXYXOLJR-GXHLCREISA-N -1 0 331.603 3.747 50 30 EHEARM O=C1c2cccc(F)c2SC/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000098000758 219067169 /nfs/dbraw/zinc/06/71/69/219067169.db2.gz FPZRVIZHONSUQQ-POHAHGRESA-N -1 0 331.324 3.812 50 30 EHEARM O=C([O-])c1cccc(NN=Cc2ccc(Br)s2)c1 ZINC000003909680 210093075 /nfs/dbraw/zinc/09/30/75/210093075.db2.gz UJKGDTVMZRTYPX-VGOFMYFVSA-N -1 0 325.187 3.655 50 30 EHEARM N#Cc1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])sc2c1CCCCC2 ZINC000002744973 209901000 /nfs/dbraw/zinc/90/10/00/209901000.db2.gz OUJRKYBKGGSGMY-QWHCGFSZSA-N -1 0 346.452 3.718 50 30 EHEARM Cc1[nH]c2ccccc2c1C(=O)C(C#N)=C([O-])c1ccc(F)c(F)c1 ZINC000103513018 219310407 /nfs/dbraw/zinc/31/04/07/219310407.db2.gz ILNILTOGDDFRLX-ZDUSSCGKSA-N -1 0 338.313 3.960 50 30 EHEARM COc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc1Cl ZINC000012933240 211488259 /nfs/dbraw/zinc/48/82/59/211488259.db2.gz LQRBTYCNGWLTRF-VMPITWQZSA-N -1 0 346.766 3.952 50 30 EHEARM O=[N+]([O-])c1cccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c1 ZINC000013110339 563688129 /nfs/dbraw/zinc/68/81/29/563688129.db2.gz RGIJSJMHKOHSMH-MHWRWJLKSA-N -1 0 331.401 3.779 50 30 EHEARM Cc1c2ccc3ccccc3c2oc1C([O-])=C(C#N)C(=O)NC(C)C ZINC000103504886 564022612 /nfs/dbraw/zinc/02/26/12/564022612.db2.gz GKMTUTQDEKIHNR-INIZCTEOSA-N -1 0 334.375 3.742 50 30 EHEARM CC(=O)Nc1cc(C([O-])=C(C#N)c2nc(C(C)C)cs2)ccc1F ZINC000076094867 564115730 /nfs/dbraw/zinc/11/57/30/564115730.db2.gz KZFMNPCNSOYVGG-LBPRGKRZSA-N -1 0 345.399 3.854 50 30 EHEARM CC[C@H]1CCc2c(C#N)c(NC(=O)C[C@H](C)CC(=O)[O-])sc2C1 ZINC000017070502 564116312 /nfs/dbraw/zinc/11/63/12/564116312.db2.gz FXVGQYVZVJIZNY-QWRGUYRKSA-N -1 0 334.441 3.574 50 30 EHEARM CC(C)Oc1ncccc1C([O-])=C(C#N)c1ccc(C(F)(F)F)cn1 ZINC000225469876 564135047 /nfs/dbraw/zinc/13/50/47/564135047.db2.gz RIYQBAAGDNBZHR-CYBMUJFWSA-N -1 0 349.312 3.773 50 30 EHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](c1ccc(F)cc1)C(C#N)C#N ZINC000100708544 219105342 /nfs/dbraw/zinc/10/53/42/219105342.db2.gz RFPUPMVXVKPVJV-RTBURBONSA-N -1 0 346.365 3.612 50 30 EHEARM N#CC(C(=O)NC1CCCCC1)=C([O-])c1cc(Cl)cc(Cl)c1 ZINC000103259820 219278392 /nfs/dbraw/zinc/27/83/92/219278392.db2.gz AYCLHSBXRXEZPK-AWEZNQCLSA-N -1 0 339.222 3.765 50 30 EHEARM CCOc1ccc2cc(C(=O)C(C#N)=C([O-])c3ccsc3)[nH]c2c1 ZINC000103503208 219307911 /nfs/dbraw/zinc/30/79/11/219307911.db2.gz OJMBMUSSGHRXBG-CQSZACIVSA-N -1 0 338.388 3.833 50 30 EHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(F)cc2)cc1 ZINC000006556058 210653284 /nfs/dbraw/zinc/65/32/84/210653284.db2.gz VBDMZGFVKLADQK-VCHYOVAHSA-N -1 0 328.372 3.638 50 30 EHEARM N#CC(=C([O-])c1cccc(-c2nc[nH]n2)c1)c1nc2ccccc2s1 ZINC000330031808 258003192 /nfs/dbraw/zinc/00/31/92/258003192.db2.gz DOICKFPNCRVGLF-ZDUSSCGKSA-N -1 0 345.387 3.571 50 30 EHEARM CCCCCOc1ccccc1CN1c2ccccc2/C(=N/[O-])C1=O ZINC000039853867 520259703 /nfs/dbraw/zinc/25/97/03/520259703.db2.gz ROPOIAVBUQPXNE-VZCXRCSSSA-N -1 0 338.407 3.981 50 30 EHEARM CC[C@@H](C(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1)c1ccccc1 ZINC000048507865 521801537 /nfs/dbraw/zinc/80/15/37/521801537.db2.gz RWPZHBYKSTZMHP-QGZVFWFLSA-N -1 0 342.420 3.538 50 30 EHEARM CCCCCCCCNC(=O)N=S(=O)([O-])c1ccc(C)cc1 ZINC000002768344 563450258 /nfs/dbraw/zinc/45/02/58/563450258.db2.gz FELQIYPBTCCPET-UHFFFAOYSA-N -1 0 326.462 3.548 50 30 EHEARM Cc1ccc(S(=O)(=O)[N-]C(=O)c2cccc3ccccc32)cc1 ZINC000000617422 563359176 /nfs/dbraw/zinc/35/91/76/563359176.db2.gz YCZRSBKBLHECLY-UHFFFAOYSA-N -1 0 325.389 3.842 50 30 EHEARM COc1ccc(OC)c(C=Nn2c(=S)[n-]nc2C2CCCCC2)c1 ZINC000001258859 563381994 /nfs/dbraw/zinc/38/19/94/563381994.db2.gz OEAJWTALMFWMQG-WOJGMQOQSA-N -1 0 346.456 3.888 50 30 EHEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(F)cc2)c1 ZINC000005911403 563553952 /nfs/dbraw/zinc/55/39/52/563553952.db2.gz YHPIZBUPUNUDOD-VCHYOVAHSA-N -1 0 328.372 3.638 50 30 EHEARM Cc1ccc(/N=C2/S[C@@H](CC(=O)[O-])C(=O)N2C2CCCCC2)cc1 ZINC000028050597 563901428 /nfs/dbraw/zinc/90/14/28/563901428.db2.gz LSOXDQJUHUWWCK-MJWGMMHASA-N -1 0 346.452 3.734 50 30 EHEARM CCOC(=O)c1c(C)c(C)sc1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000000076547 563974513 /nfs/dbraw/zinc/97/45/13/563974513.db2.gz FJRWUNBDDGBVSE-CAOOACKPSA-N -1 0 348.380 3.906 50 30 EHEARM CCC(=O)[N-]S(=O)(=O)c1cnccc1Sc1ccc(C)cc1 ZINC000005393143 564003573 /nfs/dbraw/zinc/00/35/73/564003573.db2.gz PNNKIGCXABZTNC-UHFFFAOYSA-N -1 0 336.438 3.596 50 30 EHEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2cccc(OC(F)F)c2)s1 ZINC000100871552 564016970 /nfs/dbraw/zinc/01/69/70/564016970.db2.gz UBIXVSAWHLBVIQ-LBPRGKRZSA-N -1 0 335.331 3.863 50 30 EHEARM Cc1cc(C)cc(OCCC(=O)[N-]S(=O)(=O)c2ccccc2C)c1 ZINC000048426254 564031769 /nfs/dbraw/zinc/03/17/69/564031769.db2.gz ASWURXKHSLHUIR-UHFFFAOYSA-N -1 0 347.436 3.726 50 30 EHEARM C=CCc1cc(C=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000005651991 564070606 /nfs/dbraw/zinc/07/06/06/564070606.db2.gz HCDBLYLWYXMLBJ-UHFFFAOYSA-N -1 0 340.375 3.904 50 30 EHEARM Cc1csc([C@@H](C#N)C(=O)c2cc(-c3csc(C)n3)cn2C)n1 ZINC000195570931 564123888 /nfs/dbraw/zinc/12/38/88/564123888.db2.gz BERHMVYATITOMB-LBPRGKRZSA-N -1 0 342.449 3.712 50 30 EHEARM COc1ccc(-c2c(C#N)c(=O)[n-]c3c2CCc2ccccc2-3)cc1 ZINC000000159936 564132928 /nfs/dbraw/zinc/13/29/28/564132928.db2.gz AFCLWNFJCFWXMO-UHFFFAOYSA-N -1 0 328.371 3.688 50 30 EHEARM O=C(C[C@H]1CCCO1)[N-]S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000078989161 564137514 /nfs/dbraw/zinc/13/75/14/564137514.db2.gz LLFUXIOEFPCJGL-MRXNPFEDSA-N -1 0 345.420 3.568 50 30 EHEARM Cc1csc(C(C#N)=C([O-])c2cnn(CC(C)C)c2C2CC2)n1 ZINC000095454196 564140634 /nfs/dbraw/zinc/14/06/34/564140634.db2.gz IJBSVSSRRHUBBP-CYBMUJFWSA-N -1 0 328.441 3.672 50 30 EHEARM C[C@@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC/C2=C\C(=O)[O-] ZINC000257355671 1019067366 /nfs/dbraw/zinc/06/73/66/1019067366.db2.gz BXYNPSUFUJLXBQ-FLVCUREISA-N -1 0 342.435 3.708 50 30 EHEARM C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC/C2=C\C(=O)[O-] ZINC000257355674 1019068143 /nfs/dbraw/zinc/06/81/43/1019068143.db2.gz BXYNPSUFUJLXBQ-ZVWQADIESA-N -1 0 342.435 3.708 50 30 EHEARM CC1=CC(=O)C(=C([O-])C=Cc2sc3ccccc3c2Cl)C(=O)O1 ZINC000102500586 1137689276 /nfs/dbraw/zinc/68/92/76/1137689276.db2.gz UBOCCRWZXWRJFJ-LFAOLKIESA-N -1 0 346.791 3.783 50 30 EHEARM COc1cc(/C=C\C(=O)c2cccc(F)c2)ccc1OCCC(=O)[O-] ZINC000221796786 1138217424 /nfs/dbraw/zinc/21/74/24/1138217424.db2.gz QGHJPJHLKGDHGJ-ALCCZGGFSA-N -1 0 344.338 3.584 50 30 EHEARM Cc1cc([N+](=O)[O-])cc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1[O-] ZINC000102417415 219202113 /nfs/dbraw/zinc/20/21/13/219202113.db2.gz SZURNNQXGKRQQT-FRKPEAEDSA-N -1 0 335.703 3.921 50 30 EHEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2scc3c2CCCC3)C1 ZINC000092028690 218105860 /nfs/dbraw/zinc/10/58/60/218105860.db2.gz SSDSTTZWDKWPEU-GOSISDBHSA-N -1 0 333.453 3.510 50 30 EHEARM Cc1cc(CCC(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2)c(C)s1 ZINC000095415906 258066898 /nfs/dbraw/zinc/06/68/98/258066898.db2.gz WUIJAJZVXSXTMM-UHFFFAOYSA-N -1 0 348.449 3.515 50 30 EHEARM N#Cc1ccc(/C=C/c2nc(-c3ccccc3)ncc2C(=O)[O-])cc1 ZINC000170618840 226660433 /nfs/dbraw/zinc/66/04/33/226660433.db2.gz HMCGDZFYHMDQKN-ZHACJKMWSA-N -1 0 327.343 3.884 50 30 EHEARM Cc1ccc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)o1 ZINC000252626185 525961851 /nfs/dbraw/zinc/96/18/51/525961851.db2.gz QXYVOWSBHNSMAU-MECHWNOSSA-N -1 0 342.376 3.520 50 30 EHEARM N#CC(=C([O-])C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000001613700 563396443 /nfs/dbraw/zinc/39/64/43/563396443.db2.gz CSHHXHKIKBTMDA-AWEZNQCLSA-N -1 0 332.281 3.520 50 30 EHEARM CC(C)(C)c1ccc(C=Nn2c(=S)[n-]nc2C(F)(F)F)cc1 ZINC000005685931 563545564 /nfs/dbraw/zinc/54/55/64/563545564.db2.gz IRCRUCABXWQTJQ-QGMBQPNBSA-N -1 0 328.363 3.765 50 30 EHEARM C[C@@H]1c2ccccc2O[C@@H]1C(=O)[N-]S(=O)(=O)C=Cc1ccccc1 ZINC000071910933 563577003 /nfs/dbraw/zinc/57/70/03/563577003.db2.gz OHZSZVMZQJTAKT-OZBSHUAQSA-N -1 0 343.404 3.508 50 30 EHEARM Cc1cn(-c2ccccc2)nc1C([O-])=C(C#N)c1nc2ccccc2[nH]1 ZINC000187468175 563973414 /nfs/dbraw/zinc/97/34/14/563973414.db2.gz PNAZXJMOVMXRDS-OAHLLOKOSA-N -1 0 341.374 3.547 50 30 EHEARM N#CC(C(=O)c1ccc(OCC2CC2)cc1)=C([O-])c1ccsc1 ZINC000103633189 564023027 /nfs/dbraw/zinc/02/30/27/564023027.db2.gz IAZFUMAJQQYYBS-INIZCTEOSA-N -1 0 325.389 3.742 50 30 EHEARM COc1ccc([C@@H](C)C(=O)[N-]S(=O)(=O)c2ccc(C)s2)cc1 ZINC000075134404 564080542 /nfs/dbraw/zinc/08/05/42/564080542.db2.gz CBOXYNJWVYWHFO-LLVKDONJSA-N -1 0 339.438 3.514 50 30 EHEARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cccc2nsnc21 ZINC000252610719 564121451 /nfs/dbraw/zinc/12/14/51/564121451.db2.gz ICZUFDBDAXWXAM-UHFFFAOYSA-N -1 0 349.419 3.950 50 30 EHEARM Cc1csc([C@H](C#N)C(=O)c2cc(-c3csc(C)n3)cn2C)n1 ZINC000195570933 564123906 /nfs/dbraw/zinc/12/39/06/564123906.db2.gz BERHMVYATITOMB-GFCCVEGCSA-N -1 0 342.449 3.712 50 30 EHEARM C=CCSc1nc2ccccc2n1C(=O)c1ccccc1C(=O)[O-] ZINC000002309468 564132124 /nfs/dbraw/zinc/13/21/24/564132124.db2.gz ZAHGQAAALKQHAR-UHFFFAOYSA-N -1 0 338.388 3.701 50 30 EHEARM Cc1csc(C(C#N)=C([O-])c2nn(CC(C)C)cc2C(F)F)n1 ZINC000095447479 564140563 /nfs/dbraw/zinc/14/05/63/564140563.db2.gz QTGRNCAXVOBDJF-JTQLQIEISA-N -1 0 338.383 3.732 50 30 EHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000100833671 219109001 /nfs/dbraw/zinc/10/90/01/219109001.db2.gz LZJLSFVFJDFRAT-PXLXIMEGSA-N -1 0 346.312 3.896 50 30 EHEARM Cc1occc1C(=O)C(C#N)=C([O-])c1cnn(-c2ccccc2C)c1C ZINC000103503107 219308530 /nfs/dbraw/zinc/30/85/30/219308530.db2.gz DKZRWOULNMXEHZ-INIZCTEOSA-N -1 0 347.374 3.596 50 30 EHEARM CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1c1cccc(Cl)c1Cl ZINC000078984704 217164458 /nfs/dbraw/zinc/16/44/58/217164458.db2.gz UBSPYPRSKSJNRU-UWVGGRQHSA-N -1 0 336.240 3.792 50 30 EHEARM CC[C@H](C(=O)[N-]S(=O)(=O)Cc1ccccc1C#N)c1ccccc1 ZINC000048505139 523748497 /nfs/dbraw/zinc/74/84/97/523748497.db2.gz SNKOOQRHJMWWOM-KRWDZBQOSA-N -1 0 342.420 3.538 50 30 EHEARM Cc1ccc2c(c1)/C(=N/[O-])C(=O)N2CCCOc1ccccc1Cl ZINC000039853947 526137078 /nfs/dbraw/zinc/13/70/78/526137078.db2.gz PBIYKWJHGAVONS-JZJYNLBNSA-N -1 0 344.798 3.642 50 30 EHEARM O=C([O-])c1ccc(-n2cccc2C=C2C(=O)c3ccccc3C2=O)cc1 ZINC000000561589 563347453 /nfs/dbraw/zinc/34/74/53/563347453.db2.gz SLIMNODFJZBOAV-UHFFFAOYSA-N -1 0 343.338 3.638 50 30 EHEARM CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)cc([N+](=O)[O-])c1[O-] ZINC000005511423 563536096 /nfs/dbraw/zinc/53/60/96/563536096.db2.gz OZVFBQQYVPTESQ-QGMBQPNBSA-N -1 0 329.312 3.531 50 30 EHEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005968888 563556255 /nfs/dbraw/zinc/55/62/55/563556255.db2.gz QAAZNAUPWJAYRO-LICLKQGHSA-N -1 0 339.380 3.707 50 30 EHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](c1ccc(F)cc1)C(C#N)C#N ZINC000000500901 564018953 /nfs/dbraw/zinc/01/89/53/564018953.db2.gz RFPUPMVXVKPVJV-RBUKOAKNSA-N -1 0 346.365 3.612 50 30 EHEARM CCCCCC(=O)[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000046709018 564021250 /nfs/dbraw/zinc/02/12/50/564021250.db2.gz LPNHFWNNTBCELE-UHFFFAOYSA-N -1 0 334.235 3.675 50 30 EHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000005730732 564024609 /nfs/dbraw/zinc/02/46/09/564024609.db2.gz JFVSCRHJJGQXNO-UHFFFAOYSA-N -1 0 348.402 3.762 50 30 EHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1sc2c(c1C#N)CCC2 ZINC000108990317 564028576 /nfs/dbraw/zinc/02/85/76/564028576.db2.gz PBOBPSLZANKDGF-LFIBNONCSA-N -1 0 348.431 3.827 50 30 EHEARM COC(=O)c1[nH]cnc1NC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1 ZINC000328589938 564136688 /nfs/dbraw/zinc/13/66/88/564136688.db2.gz VBPDGPBWDBBZMM-LLVKDONJSA-N -1 0 345.399 3.549 50 30 EHEARM C[C@H](c1ccccc1)S(=O)(=O)[N-]C(=O)[C@@H]1CSc2ccccc21 ZINC000077880775 564176863 /nfs/dbraw/zinc/17/68/63/564176863.db2.gz DDWVCRZUAMSZKS-IUODEOHRSA-N -1 0 347.461 3.923 50 30 EHEARM Cc1ccccc1N1C(=O)[C@@H](CC(=O)[O-])S/C1=N\C1CCCCC1 ZINC000003601253 210063332 /nfs/dbraw/zinc/06/33/32/210063332.db2.gz DFYMSSYLAPFLCW-RAJOGRCSSA-N -1 0 346.452 3.607 50 30 EHEARM Cc1[nH]c2ccccc2c1C(=O)C(C#N)=C([O-])c1ccc(F)c(F)c1 ZINC000103513020 219310876 /nfs/dbraw/zinc/31/08/76/219310876.db2.gz ILNILTOGDDFRLX-CYBMUJFWSA-N -1 0 338.313 3.960 50 30 EHEARM CNc1c2ccccc2oc(=O)c1/N=C(\[O-])Nc1ccc(F)cc1F ZINC000028048780 212597313 /nfs/dbraw/zinc/59/73/13/212597313.db2.gz CMJASQUPPQHJMO-UHFFFAOYSA-N -1 0 345.305 3.771 50 30 EHEARM CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000078984669 217163620 /nfs/dbraw/zinc/16/36/20/217163620.db2.gz OTTTYQIVHYBWNL-NEPJUHHUSA-N -1 0 335.347 3.504 50 30 EHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(CC)cc2)c1=O ZINC000012414624 211372841 /nfs/dbraw/zinc/37/28/41/211372841.db2.gz TZCUUJHZAGKAEW-UHFFFAOYSA-N -1 0 348.402 3.708 50 30 EHEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)c2scc3c2CCCC3)C1 ZINC000092028689 218105753 /nfs/dbraw/zinc/10/57/53/218105753.db2.gz SSDSTTZWDKWPEU-SFHVURJKSA-N -1 0 333.453 3.510 50 30 EHEARM Oc1ccc2ccccc2c1C=Nn1c(=S)[n-]nc1-c1ccco1 ZINC000009329907 211069767 /nfs/dbraw/zinc/06/97/67/211069767.db2.gz PQGQDBZBFJSHFW-VCHYOVAHSA-N -1 0 336.376 3.942 50 30 EHEARM Cc1cccc(N=NC(C=O)=C([O-])c2ccc(Br)cc2)c1 ZINC000013142295 563690947 /nfs/dbraw/zinc/69/09/47/563690947.db2.gz AFWHSCXDFCWFOK-XDJHFCHBSA-N -1 0 345.196 3.607 50 30 EHEARM CCCCCCCCCNC(=O)c1c([O-])c2ccccc2n(C)c1=O ZINC000100700559 563982714 /nfs/dbraw/zinc/98/27/14/563982714.db2.gz VVRPAQFVMYUENL-UHFFFAOYSA-N -1 0 344.455 3.725 50 30 EHEARM Cc1ccc2c(C(=O)C(C#N)=C([O-])c3ccc([N+](=O)[O-])cc3)c[nH]c2c1 ZINC000100871460 564016967 /nfs/dbraw/zinc/01/69/67/564016967.db2.gz XVRRZKOKXVFEOF-HNNXBMFYSA-N -1 0 347.330 3.590 50 30 EHEARM N#CC(=C([O-])c1ccccc1-n1cccn1)c1nc2ccccc2s1 ZINC000048823732 564032302 /nfs/dbraw/zinc/03/23/02/564032302.db2.gz JOBCQHRYIQCQDW-AWEZNQCLSA-N -1 0 344.399 3.972 50 30 EHEARM N#CC(=C([O-])c1cnn2ccccc12)c1nc(-c2ccccc2)cs1 ZINC000342754627 564051029 /nfs/dbraw/zinc/05/10/29/564051029.db2.gz SLDMOZDFUOCAFF-AWEZNQCLSA-N -1 0 344.399 3.948 50 30 EHEARM O=C([N-]S(=O)(=O)Cc1ccccc1Cl)[C@@H]1C[C@H]1c1ccco1 ZINC000083791598 564063471 /nfs/dbraw/zinc/06/34/71/564063471.db2.gz LJVRVKUQGHEWKA-VXGBXAGGSA-N -1 0 339.800 3.523 50 30 EHEARM O=C(Cn1ccc2ccc(Cl)cc21)[N-]S(=O)(=O)C1CCCC1 ZINC000086055755 564075225 /nfs/dbraw/zinc/07/52/25/564075225.db2.gz ONIWAOHDRJECRL-UHFFFAOYSA-N -1 0 340.832 3.524 50 30 EHEARM O=[N+]([O-])c1ccc([O-])c(CN=Nc2nc(-c3ccccc3)cs2)c1 ZINC000035999430 564094550 /nfs/dbraw/zinc/09/45/50/564094550.db2.gz TYTMEEBOPJNMFL-RQZCQDPDSA-N -1 0 340.364 3.870 50 30 EHEARM CCCCCOc1ccccc1CN1c2ccccc2C(=N[O-])C1=O ZINC000252458557 564118619 /nfs/dbraw/zinc/11/86/19/564118619.db2.gz ROPOIAVBUQPXNE-UHFFFAOYSA-N -1 0 338.407 3.981 50 30 EHEARM Cc1ccoc1C([O-])=C(C#N)C(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000252474778 564118933 /nfs/dbraw/zinc/11/89/33/564118933.db2.gz MDJMKCVXQYVBRN-SOUVJXGZSA-N -1 0 327.767 3.937 50 30 EHEARM CC(C)c1ccc([C@@H]2C[C@@H]2C(=O)[N-]S(=O)(=O)c2cccnc2)cc1 ZINC000077940432 564176859 /nfs/dbraw/zinc/17/68/59/564176859.db2.gz QUGRMWSHRBFQFR-IRXDYDNUSA-N -1 0 344.436 3.654 50 30 EHEARM O=C([O-])C(CC(=O)c1ccccc1)=Nc1cccc(C(F)(F)F)c1 ZINC000002279010 1018773766 /nfs/dbraw/zinc/77/37/66/1018773766.db2.gz FDQUQEBNKBRCIW-GXDHUFHOSA-N -1 0 335.281 3.969 50 30 EHEARM O=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1cccc(Br)c1 ZINC000013141590 1034876473 /nfs/dbraw/zinc/87/64/73/1034876473.db2.gz BOIPRRJDKAICOJ-GQCTYLIASA-N -1 0 348.152 3.959 50 30 EHEARM CCCC(=O)NC([N-]c1ccccc1F)(C(F)(F)F)C(F)(F)F ZINC000012419228 211374575 /nfs/dbraw/zinc/37/45/75/211374575.db2.gz CEGBZZDAAXWONA-UHFFFAOYSA-N -1 0 346.246 3.975 50 30 EHEARM C[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1)C2=O)C(=O)[O-] ZINC000005243858 210422958 /nfs/dbraw/zinc/42/29/58/210422958.db2.gz HOCVNSZMRYTKAT-NUEDXCKTSA-N -1 0 344.750 3.808 50 30 EHEARM O=C1Nc2ccccc2C1=NNc1ncc(C(F)(F)F)cc1Cl ZINC000004964574 210341673 /nfs/dbraw/zinc/34/16/73/210341673.db2.gz HICBGPCLKOPMCB-UHFFFAOYSA-N -1 0 340.692 3.522 50 30 EHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2F)cc1 ZINC000001259073 563382042 /nfs/dbraw/zinc/38/20/42/563382042.db2.gz QNOVWJDSWSDRQP-VCHYOVAHSA-N -1 0 328.372 3.638 50 30 EHEARM CCc1n[n-]c(=S)n1N=C(C)c1ccc(Br)cc1 ZINC000005686818 563545904 /nfs/dbraw/zinc/54/59/04/563545904.db2.gz LEZSNKMDEYIHCW-LZYBPNLTSA-N -1 0 325.235 3.538 50 30 EHEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)c1O ZINC000006556823 563571773 /nfs/dbraw/zinc/57/17/73/563571773.db2.gz QWIBZTLNGHBCHO-VCHYOVAHSA-N -1 0 340.408 3.513 50 30 EHEARM N#CC(C(=O)[C@H]1C[C@@H]1c1ccccc1F)=C([O-])c1ccc(F)c(F)c1 ZINC000107341673 564026887 /nfs/dbraw/zinc/02/68/87/564026887.db2.gz YUJMCXBOOZNFKB-HZSPNIEDSA-N -1 0 343.304 3.799 50 30 EHEARM CC(C)COCCC(=O)[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC000048408401 564031725 /nfs/dbraw/zinc/03/17/25/564031725.db2.gz GJDFCMHNMIFTLE-UHFFFAOYSA-N -1 0 335.425 3.548 50 30 EHEARM CCC(CC)C(=O)[N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000048513996 564031935 /nfs/dbraw/zinc/03/19/35/564031935.db2.gz ZFGQBMBZIBXWBS-UHFFFAOYSA-N -1 0 348.346 3.658 50 30 EHEARM Cc1[nH]c2ccccc2c1C=NNc1nnc2c3ccccc3nc-2[n-]1 ZINC000006417870 564085634 /nfs/dbraw/zinc/08/56/34/564085634.db2.gz HMEQEYVITSMXKM-KEBDBYFISA-N -1 0 341.378 3.742 50 30 EHEARM CC1(C)CC(=O)C(C2=C(Cl)C(=O)c3ccccc3C2=O)=C([O-])C1 ZINC000000189677 564125145 /nfs/dbraw/zinc/12/51/45/564125145.db2.gz CYRNWJCZQYXIBS-UHFFFAOYSA-N -1 0 330.767 3.760 50 30 EHEARM C[C@@](CC(=O)Nc1ccc(C#N)c(Cl)c1)(C(=O)[O-])c1ccccc1 ZINC000012975274 564135741 /nfs/dbraw/zinc/13/57/41/564135741.db2.gz DHKWRXUHGLKSGL-SFHVURJKSA-N -1 0 342.782 3.583 50 30 EHEARM CCCCCCCCn1c([O-])c(O)n(-c2ccc(Cl)cc2)c1=O ZINC000008398996 564165122 /nfs/dbraw/zinc/16/51/22/564165122.db2.gz HQVQKJLTMMBJPJ-INIZCTEOSA-N -1 0 338.835 3.788 50 30 EHEARM CC1(C)CC(=O)C2=C(C1)NC(C(=O)[O-])=C[C@@H]2c1ccc(Cl)cc1 ZINC000100161739 219093701 /nfs/dbraw/zinc/09/37/01/219093701.db2.gz OAKFFFZKGNHLBW-GFCCVEGCSA-N -1 0 331.799 3.639 50 30 EHEARM Cc1ccc2c(C([O-])=C(C#N)C(=O)c3noc4c3CCCC4)c[nH]c2c1 ZINC000100871453 219110228 /nfs/dbraw/zinc/11/02/28/219110228.db2.gz GQRBOALSFLZBBH-AWEZNQCLSA-N -1 0 347.374 3.549 50 30 EHEARM O=S(=O)(c1ccc(Cl)cc1)[C@@H](/C=C/c1ccccc1)/C=N\[O-] ZINC000100918275 219111323 /nfs/dbraw/zinc/11/13/23/219111323.db2.gz XUSCYBUGACJACX-KHZCVWTBSA-N -1 0 335.812 3.656 50 30 EHEARM C/C(=N/Cc1ccccc1)c1c([O-])c2cccc3c2n(c1=O)CCC3 ZINC000101155719 219117816 /nfs/dbraw/zinc/11/78/16/219117816.db2.gz CBWHXWYWXTTYLX-HMAPJEAMSA-N -1 0 332.403 3.663 50 30 EHEARM CCC/C(=N/NC(=S)Nc1cccc(C(=O)[O-])c1)c1ccccc1 ZINC000006388940 210628419 /nfs/dbraw/zinc/62/84/19/210628419.db2.gz IHMODNRTJRWDOU-SILNSSARSA-N -1 0 341.436 3.876 50 30 EHEARM Cc1nn(-c2ccccc2)cc1C([O-])=C(C#N)c1nc2ccccc2o1 ZINC000096403229 218750858 /nfs/dbraw/zinc/75/08/58/218750858.db2.gz WOTXSVSKVLMHFP-HNNXBMFYSA-N -1 0 342.358 3.812 50 30 EHEARM Cc1ccnc(S(=O)(=O)[N-]C(=O)[C@H](C)c2cc3ccccc3o2)c1 ZINC000096452517 257834176 /nfs/dbraw/zinc/83/41/76/257834176.db2.gz LSIYRWBRVLGJSF-GFCCVEGCSA-N -1 0 344.392 3.585 50 30 EHEARM COc1ccc(CN=Nc2cc(C)nc(-c3ccccc3[O-])n2)cc1 ZINC000016134083 523444695 /nfs/dbraw/zinc/44/46/95/523444695.db2.gz HIKHHEOBRLIKKE-UDWIEESQSA-N -1 0 334.379 3.612 50 30 EHEARM CC[C@H](C(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1)c1ccccc1 ZINC000048507862 523748317 /nfs/dbraw/zinc/74/83/17/523748317.db2.gz RWPZHBYKSTZMHP-KRWDZBQOSA-N -1 0 342.420 3.538 50 30 EHEARM COc1ccccc1[C@@H](C)CC(=O)[N-]S(=O)(=O)c1cccs1 ZINC000069920621 524710760 /nfs/dbraw/zinc/71/07/60/524710760.db2.gz JHRRLAUBLFHHEF-NSHDSACASA-N -1 0 339.438 3.596 50 30 EHEARM O=[N+]([O-])c1ccccc1C=Nn1c(=S)[n-]nc1C1CCCCC1 ZINC000001302161 563383180 /nfs/dbraw/zinc/38/31/80/563383180.db2.gz GUEJNENARRDKCZ-MHWRWJLKSA-N -1 0 331.401 3.779 50 30 EHEARM N#CC(=C([O-])C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000006575532 563573213 /nfs/dbraw/zinc/57/32/13/563573213.db2.gz CSHHXHKIKBTMDA-CQSZACIVSA-N -1 0 332.281 3.520 50 30 EHEARM COc1cc(/C=C2\Oc3ccc(Cl)cc3C2=O)cc([N+](=O)[O-])c1[O-] ZINC000299738190 563648852 /nfs/dbraw/zinc/64/88/52/563648852.db2.gz IHIZMLHTMUVHKA-NSIKDUERSA-N -1 0 347.710 3.579 50 30 EHEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)cc2)cc1 ZINC000001270833 564062825 /nfs/dbraw/zinc/06/28/25/564062825.db2.gz XCNBKRVPQVUYEN-WOJGMQOQSA-N -1 0 340.408 3.594 50 30 EHEARM CC1(C)CCC(S(=O)(=O)[N-]C(=O)c2ccc(F)cc2F)CC1 ZINC000089919235 564115412 /nfs/dbraw/zinc/11/54/12/564115412.db2.gz OQTIZMIQHZZJKZ-UHFFFAOYSA-N -1 0 331.384 3.568 50 30 EHEARM Cc1ccc2c(c1)C(=N[O-])C(=O)N2CCOc1ccc2ccccc2c1 ZINC000253388821 564130412 /nfs/dbraw/zinc/13/04/12/564130412.db2.gz DIGGNTSXEXWNCD-UHFFFAOYSA-N -1 0 346.386 3.752 50 30 EHEARM CCCCCCCCn1c([O-])c(O)n(-c2ccc(Cl)cc2)c1=O ZINC000008398999 564165142 /nfs/dbraw/zinc/16/51/42/564165142.db2.gz HQVQKJLTMMBJPJ-MRXNPFEDSA-N -1 0 338.835 3.788 50 30 EHEARM Cc1c(C(=O)/C=C\c2ccc(C(=O)[O-])cc2)cnn1-c1ccccc1 ZINC000096973249 958343145 /nfs/dbraw/zinc/34/31/45/958343145.db2.gz FZZZQELRMHXKJI-XFXZXTDPSA-N -1 0 332.359 3.775 50 30 EHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2c(C)cccc2C)c1=O ZINC000100602455 219103008 /nfs/dbraw/zinc/10/30/08/219103008.db2.gz WGHQLICYIOSPKI-UHFFFAOYSA-N -1 0 348.402 3.762 50 30 EHEARM O=C([N-]Cc1ccccc1Cl)C(F)(F)C(F)(F)C(F)(F)F ZINC000004016192 210100724 /nfs/dbraw/zinc/10/07/24/210100724.db2.gz IVSPRXIFHPTBEK-UHFFFAOYSA-N -1 0 337.622 3.789 50 30 EHEARM C=CCOc1c(CNc2ccc(C(=O)[O-])cc2)cccc1OCC ZINC000002862048 209929415 /nfs/dbraw/zinc/92/94/15/209929415.db2.gz BWOLZJCLEIOMAB-UHFFFAOYSA-N -1 0 327.380 3.960 50 30 EHEARM N#CC(C(=O)CC[C@H]1CCCO1)=C([O-])c1c[nH]c2cc(Cl)ccc12 ZINC000103750426 219322760 /nfs/dbraw/zinc/32/27/60/219322760.db2.gz RGTBQJKQRUZFPD-OCCSQVGLSA-N -1 0 344.798 3.672 50 30 EHEARM N#Cc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2 ZINC000103907831 219328313 /nfs/dbraw/zinc/32/83/13/219328313.db2.gz CAMAFWRXYRNIFZ-AYOQOUSVSA-N -1 0 334.375 3.891 50 30 EHEARM CC(C)Oc1ncccc1C([O-])=C(C#N)c1nc2ccccc2s1 ZINC000330032471 258002085 /nfs/dbraw/zinc/00/20/85/258002085.db2.gz NPGBVQKKFQJWEG-ZDUSSCGKSA-N -1 0 337.404 3.969 50 30 EHEARM CCCCCCCCCOC(=O)[C@H](CC(=O)[O-])NCc1ccco1 ZINC000097952075 520029402 /nfs/dbraw/zinc/02/94/02/520029402.db2.gz RCHNPKKLQYHHOB-INIZCTEOSA-N -1 0 339.432 3.506 50 30 EHEARM N#CC(=C([O-])c1ccc(Cn2cccn2)cc1)c1nc2ccccc2o1 ZINC000041541824 526507782 /nfs/dbraw/zinc/50/77/82/526507782.db2.gz OVTMMWWCNPANBM-MRXNPFEDSA-N -1 0 342.358 3.563 50 30 EHEARM O=C(Cc1c(F)cccc1Cl)[N-]S(=O)(=O)Cc1ccccc1 ZINC000048594909 527194335 /nfs/dbraw/zinc/19/43/35/527194335.db2.gz VXPMAYFEQPKCGS-UHFFFAOYSA-N -1 0 341.791 3.508 50 30 EHEARM N#Cc1c(=O)[n-]cc(/C=N/N=C2CCCCC2)c1Nc1ccccc1 ZINC000000431539 563311297 /nfs/dbraw/zinc/31/12/97/563311297.db2.gz SOLSUTGPUUQBBU-LPYMAVHISA-N -1 0 333.395 3.729 50 30 EHEARM S=c1[n-]nc(-c2ccco2)n1N=Cc1ccccc1Br ZINC000001255576 563381718 /nfs/dbraw/zinc/38/17/18/563381718.db2.gz JLYJUYRSZRYBID-OVCLIPMQSA-N -1 0 349.213 3.845 50 30 EHEARM CC(C)(C)CC(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F ZINC000058279646 563941453 /nfs/dbraw/zinc/94/14/53/563941453.db2.gz GWLVOJGVUSRFEM-UHFFFAOYSA-N -1 0 348.346 3.658 50 30 EHEARM Cc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)C1=CCCC1 ZINC000096473888 563954726 /nfs/dbraw/zinc/95/47/26/563954726.db2.gz HMIPWHVKQWHGSD-UHFFFAOYSA-N -1 0 344.230 3.513 50 30 EHEARM C(=NNc1nnc2c3ccccc3nc-2[n-]1)c1cccc2cccnc12 ZINC000005519612 564004933 /nfs/dbraw/zinc/00/49/33/564004933.db2.gz NKPTWVYZYGYYJE-SRZZPIQSSA-N -1 0 339.362 3.500 50 30 EHEARM COc1ccccc1[C@@H](C)CC(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000078410892 564061942 /nfs/dbraw/zinc/06/19/42/564061942.db2.gz UZQHHDGXTDFSNS-ZDUSSCGKSA-N -1 0 333.409 3.534 50 30 EHEARM CCN(CC)c1ccc(/C=C2/C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1 ZINC000013113859 564136014 /nfs/dbraw/zinc/13/60/14/564136014.db2.gz UIKDDODRJJDDNG-WQRHYEAKSA-N -1 0 349.386 3.694 50 30 EHEARM O=C([O-])c1ccc(/C=C2\Oc3ccc(Br)cc3C2=O)cc1 ZINC000299738295 564150469 /nfs/dbraw/zinc/15/04/69/564150469.db2.gz RLNZFPYJBKISDD-AUWJEWJLSA-N -1 0 345.148 3.764 50 30 EHEARM CCOc1ccccc1/C=C/C(=O)c1ccc(NC(C)=O)cc1[O-] ZINC000032502220 564161552 /nfs/dbraw/zinc/16/15/52/564161552.db2.gz CAWQLHAZEROCEL-DHZHZOJOSA-N -1 0 325.364 3.645 50 30 EHEARM CC(C)(C)c1[n-]n(Cc2cccc(OC(F)F)c2)c(=O)c1CCC#N ZINC000153454361 1121162795 /nfs/dbraw/zinc/16/27/95/1121162795.db2.gz SWRAFDHYLICKGG-UHFFFAOYSA-N -1 0 349.381 3.992 50 30 EHEARM N#CC(=C([O-])c1cc2cccc([N+](=O)[O-])c2[nH]1)c1nc2ccccc2o1 ZINC000054736830 214252784 /nfs/dbraw/zinc/25/27/84/214252784.db2.gz LTWTYPZJNKQNKB-LLVKDONJSA-N -1 0 346.302 3.707 50 30 EHEARM N#CC(=C([O-])c1ccccc1-n1cccn1)c1nc2ccccc2o1 ZINC000054735562 214253044 /nfs/dbraw/zinc/25/30/44/214253044.db2.gz PURMXSSIEQJZOB-CQSZACIVSA-N -1 0 328.331 3.504 50 30 EHEARM Cc1cc(N=NC(C)c2ccccc2O)nc(-c2ccccc2[O-])n1 ZINC000100671062 219103978 /nfs/dbraw/zinc/10/39/78/219103978.db2.gz XJVPYGXUZHQAQH-LPYMAVHISA-N -1 0 334.379 3.699 50 30 EHEARM CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000078984665 217163757 /nfs/dbraw/zinc/16/37/57/217163757.db2.gz OTTTYQIVHYBWNL-VXGBXAGGSA-N -1 0 335.347 3.504 50 30 EHEARM Cc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S1 ZINC000005376824 210453778 /nfs/dbraw/zinc/45/37/78/210453778.db2.gz PFDKLNSHIYWVBX-GDNBJRDFSA-N -1 0 338.388 3.585 50 30 EHEARM Cc1ccc(S(=O)(=O)[N-]C(=O)C[C@@H]2CCc3ccccc32)s1 ZINC000096407056 525483768 /nfs/dbraw/zinc/48/37/68/525483768.db2.gz MEMZXURRNNKDSX-ZDUSSCGKSA-N -1 0 335.450 3.822 50 30 EHEARM N#CC(=C([O-])c1ccc(Cn2cccn2)cc1)c1nc2ccccc2o1 ZINC000041541821 526493100 /nfs/dbraw/zinc/49/31/00/526493100.db2.gz OVTMMWWCNPANBM-INIZCTEOSA-N -1 0 342.358 3.563 50 30 EHEARM CCC(CC)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F ZINC000058279219 563941436 /nfs/dbraw/zinc/94/14/36/563941436.db2.gz JGUNNQPLIYLMRH-UHFFFAOYSA-N -1 0 348.346 3.658 50 30 EHEARM Cc1occc1C([O-])=C(C#N)C(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1 ZINC000103726852 564023099 /nfs/dbraw/zinc/02/30/99/564023099.db2.gz LYAHCMDRVBNGPO-PMPSAXMXSA-N -1 0 327.767 3.937 50 30 EHEARM CC1=CC(=O)C(=C([O-])C=Cc2cc(-c3cccs3)cs2)C(=O)O1 ZINC000104401597 564023874 /nfs/dbraw/zinc/02/38/74/564023874.db2.gz WGPZIAJQDAAMSK-YIEVGGLXSA-N -1 0 344.413 3.705 50 30 EHEARM CCCCCOc1ccc(C[N+]2c3ccccc3C(=N[O-])C2=O)cc1 ZINC000343516980 564053935 /nfs/dbraw/zinc/05/39/35/564053935.db2.gz UFLWSKFOKRXXTI-UHFFFAOYSA-N -1 0 338.407 3.946 50 30 EHEARM CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000078984674 564081959 /nfs/dbraw/zinc/08/19/59/564081959.db2.gz OTTTYQIVHYBWNL-NWDGAFQWSA-N -1 0 335.347 3.504 50 30 EHEARM Cc1ccc(OCCCN2C(=O)C(=N[O-])c3cc(C)cc(C)c32)cc1 ZINC000252458502 564118626 /nfs/dbraw/zinc/11/86/26/564118626.db2.gz MKDVJUAGHUJCHB-UHFFFAOYSA-N -1 0 338.407 3.606 50 30 EHEARM Cc1cc(C)nc(C(C#N)=C([O-])c2ccc3ccc(Cl)cc3n2)n1 ZINC000079052965 564137738 /nfs/dbraw/zinc/13/77/38/564137738.db2.gz WTMIDZNVBPCVGY-CQSZACIVSA-N -1 0 336.782 3.785 50 30 EHEARM N#Cc1c(N=Cc2cc([N+](=O)[O-])ccc2[O-])sc2c1CCCC2 ZINC000245229193 564168794 /nfs/dbraw/zinc/16/87/94/564168794.db2.gz QCAVYHTVSHAWPU-UHFFFAOYSA-N -1 0 327.365 3.863 50 30 EHEARM C=CCN(CC#Cc1ccccc1)[C@H](C(=O)[O-])c1ccc(F)c(C)c1 ZINC000055253943 214296136 /nfs/dbraw/zinc/29/61/36/214296136.db2.gz RIDRBGSDYRQPIN-FQEVSTJZSA-N -1 0 337.394 3.800 50 30 EHEARM COc1cccc(S(=O)(=O)[N-]C(=O)C23CC4CC(CC(C4)C2)C3)c1 ZINC000058187526 214497042 /nfs/dbraw/zinc/49/70/42/214497042.db2.gz JIRPRZOMKIQHGO-UHFFFAOYSA-N -1 0 349.452 3.557 50 30 EHEARM O=C1C(=O)N(c2ccc(Cl)cc2)C(=S)C1=C([O-])c1ccccc1 ZINC000100222554 219094932 /nfs/dbraw/zinc/09/49/32/219094932.db2.gz OUHLPAXQCCRXRT-YPKPFQOOSA-N -1 0 343.791 3.552 50 30 EHEARM CCC(CC)(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)C(=O)[O-] ZINC000010168109 211152117 /nfs/dbraw/zinc/15/21/17/211152117.db2.gz SCOMGZYODSOZHQ-NSHDSACASA-N -1 0 348.468 3.964 50 30 EHEARM COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1OC ZINC000008816523 211009367 /nfs/dbraw/zinc/00/93/67/211009367.db2.gz XHSNVMFNJKBMNY-UHFFFAOYSA-N -1 0 332.359 3.598 50 30 EHEARM CC(C)c1cccc(S(=O)(=O)[N-]C(=O)CCCc2ccccn2)c1 ZINC000095443402 519843493 /nfs/dbraw/zinc/84/34/93/519843493.db2.gz WKIJTXGFHFOFBV-UHFFFAOYSA-N -1 0 346.452 3.873 50 30 EHEARM CCOc1ccc(C(=O)/C(C)=C/c2ccc3c(c2)OCCO3)c([O-])c1 ZINC000004025859 520872506 /nfs/dbraw/zinc/87/25/06/520872506.db2.gz KEXUFSXTPCIXTB-JLHYYAGUSA-N -1 0 340.375 3.848 50 30 biogenic EHEARM Cc1ccc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)o1 ZINC000252609836 525962197 /nfs/dbraw/zinc/96/21/97/525962197.db2.gz HVVNXLQDWSWMIJ-MECHWNOSSA-N -1 0 342.376 3.520 50 30 EHEARM S=c1[n-]nc(-c2ccco2)n1N=Cc1ccc(Br)cc1 ZINC000001244542 563381215 /nfs/dbraw/zinc/38/12/15/563381215.db2.gz TYLHUNFDHGVZIQ-OVCLIPMQSA-N -1 0 349.213 3.845 50 30 EHEARM CO[C@](C)(C(=O)[N-]S(=O)(=O)C=Cc1ccccc1)c1ccccc1 ZINC000069870279 563861390 /nfs/dbraw/zinc/86/13/90/563861390.db2.gz NTTUEEPVGQFRSZ-JKGDOXCYSA-N -1 0 345.420 3.505 50 30 EHEARM CCOc1ccc(N(CCC#N)C(=O)c2cc(F)c([O-])c(F)c2)cc1 ZINC000097080091 563967188 /nfs/dbraw/zinc/96/71/88/563967188.db2.gz PDAKCLMLNMYOEC-UHFFFAOYSA-N -1 0 346.333 3.630 50 30 EHEARM O=C(C=Cc1ccnc2ccccc12)[N-]S(=O)(=O)c1cccs1 ZINC000077940264 564000869 /nfs/dbraw/zinc/00/08/69/564000869.db2.gz ARRCZRKJLPEXOE-BQYQJAHWSA-N -1 0 344.417 3.655 50 30 EHEARM CC(C)(C)n1nc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)cc1C1CC1 ZINC000048813747 564032316 /nfs/dbraw/zinc/03/23/16/564032316.db2.gz WXDBNMQVRXEMKC-CYBMUJFWSA-N -1 0 347.422 3.882 50 30 EHEARM CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1Cl ZINC000078984697 564081970 /nfs/dbraw/zinc/08/19/70/564081970.db2.gz UBSPYPRSKSJNRU-VHSXEESVSA-N -1 0 336.240 3.792 50 30 EHEARM Cc1cc(Br)oc1C([O-])=C(C#N)c1nc2ccccc2o1 ZINC000054736714 564122884 /nfs/dbraw/zinc/12/28/84/564122884.db2.gz FFJITAPFKKSYTM-SECBINFHSA-N -1 0 345.152 3.982 50 30 EHEARM N#Cc1cc(-c2cccs2)c(C(F)(F)F)nc1SCC(=O)[O-] ZINC000241515481 564122980 /nfs/dbraw/zinc/12/29/80/564122980.db2.gz OFTHOJCPMQTIKV-UHFFFAOYSA-N -1 0 344.339 3.877 50 30 EHEARM Cc1cc(C)nc(C(C#N)=C([O-])c2ccc(Oc3ccccc3)o2)n1 ZINC000079014719 564137604 /nfs/dbraw/zinc/13/76/04/564137604.db2.gz RMFPJDHKCXMZTH-HNNXBMFYSA-N -1 0 333.347 3.969 50 30 EHEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)CCCC2)[C@H]1C[C@H]1c1ccco1 ZINC000096402390 564147138 /nfs/dbraw/zinc/14/71/38/564147138.db2.gz FRKARMJTBOACOM-CVEARBPZSA-N -1 0 345.420 3.607 50 30 EHEARM Cc1ccc(S(=O)(=O)[N-]c2sc3c(c2C#N)CCCC3)cc1 ZINC000059503569 564161447 /nfs/dbraw/zinc/16/14/47/564161447.db2.gz VONBYSXFFJGSIQ-UHFFFAOYSA-N -1 0 332.450 3.608 50 30 EHEARM O=C([N-]S(=O)(=O)C1CCCCC1)[C@@H]1SCCc2ccccc21 ZINC000076905290 564176553 /nfs/dbraw/zinc/17/65/53/564176553.db2.gz DFQKXCLPPMVASV-OAHLLOKOSA-N -1 0 339.482 3.636 50 30 EHEARM CC1=CC(=O)C(=C([O-])C=Cc2sc3ccccc3c2Cl)C(=O)O1 ZINC000105328963 1139325207 /nfs/dbraw/zinc/32/52/07/1139325207.db2.gz UBOCCRWZXWRJFJ-IDTUSYRASA-N -1 0 346.791 3.783 50 30 EHEARM Cc1ccc2c(C([O-])=C(C#N)C(=O)c3noc4c3CCCC4)c[nH]c2c1 ZINC000100871451 219110417 /nfs/dbraw/zinc/11/04/17/219110417.db2.gz GQRBOALSFLZBBH-CQSZACIVSA-N -1 0 347.374 3.549 50 30 EHEARM CCCc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(C)cc2C)cc1 ZINC000040145342 213272304 /nfs/dbraw/zinc/27/23/04/213272304.db2.gz VRGZBVYESRJBPK-UHFFFAOYSA-N -1 0 331.437 3.949 50 30 EHEARM C=C[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000072481819 216261841 /nfs/dbraw/zinc/26/18/41/216261841.db2.gz PJBDBKDNFRXZLE-CYBMUJFWSA-N -1 0 337.375 3.554 50 30 EHEARM COc1ccc(C(=O)/C=C/c2cccs2)cc1CSCC(=O)[O-] ZINC000022566314 212306610 /nfs/dbraw/zinc/30/66/10/212306610.db2.gz ACSSEJHXHKYFNG-AATRIKPKSA-N -1 0 348.445 3.971 50 30 EHEARM Cc1ccc(S(=O)(=O)[N-]C(=O)C2(c3ccc(F)cc3)CCC2)cc1 ZINC000048422507 213938943 /nfs/dbraw/zinc/93/89/43/213938943.db2.gz ZMUKXLYOHGZXEI-UHFFFAOYSA-N -1 0 347.411 3.901 50 30 EHEARM CC[C@@H]1CCc2c(C#N)c(NC(=O)C[C@H](C)CC(=O)[O-])sc2C1 ZINC000017070501 211950010 /nfs/dbraw/zinc/95/00/10/211950010.db2.gz FXVGQYVZVJIZNY-WDEREUQCSA-N -1 0 334.441 3.574 50 30 EHEARM O=S(=O)([O-])c1ccc(NN=Cc2ccc(Cl)cc2Cl)cc1 ZINC000004955526 210339244 /nfs/dbraw/zinc/33/92/44/210339244.db2.gz IDNBAERWAHMESX-LZYBPNLTSA-N -1 0 345.207 3.686 50 30 EHEARM Cc1ccccc1CSc1sc2c([nH]c(=O)cc2[O-])c1C#N ZINC000004945395 210335430 /nfs/dbraw/zinc/33/54/30/210335430.db2.gz MUTQHGWYHOXHRT-UHFFFAOYSA-N -1 0 328.418 3.768 50 30 EHEARM O=C([O-])c1cccc(CNC(=O)C[C@@H]2CCOc3ccccc32)c1 ZINC000328587009 526387892 /nfs/dbraw/zinc/38/78/92/526387892.db2.gz ULBUELFZZHFKOL-AWEZNQCLSA-N -1 0 325.364 3.798 50 30 EHEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(N(C)C)cc2)cc1 ZINC000001241521 563381062 /nfs/dbraw/zinc/38/10/62/563381062.db2.gz KXTAYXQSKSJNEV-XDHOZWIPSA-N -1 0 337.452 3.864 50 30 EHEARM C[C@@H]1c2ccccc2O[C@H]1C(=O)[N-]S(=O)(=O)C=Cc1ccccc1 ZINC000071910935 563577025 /nfs/dbraw/zinc/57/70/25/563577025.db2.gz OHZSZVMZQJTAKT-PYCASUGRSA-N -1 0 343.404 3.508 50 30 EHEARM COc1cccc(C([O-])=CC(=O)C(=O)Nc2ccc(F)c(Cl)c2)c1 ZINC000101355561 563983016 /nfs/dbraw/zinc/98/30/16/563983016.db2.gz LELZHVCGDVFXQO-SXGWCWSVSA-N -1 0 349.745 3.751 50 30 EHEARM N#Cc1cccnc1N1CCC(CCCc2ccccc2)(C(=O)[O-])CC1 ZINC000071764867 563983058 /nfs/dbraw/zinc/98/30/58/563983058.db2.gz QZGNYQJJSSYDAY-UHFFFAOYSA-N -1 0 349.434 3.647 50 30 EHEARM CCCCCOc1ccccc1C[N+]1c2ccccc2C(=N[O-])C1=O ZINC000343516993 564053943 /nfs/dbraw/zinc/05/39/43/564053943.db2.gz ZETFXPAGBRHQSJ-UHFFFAOYSA-N -1 0 338.407 3.946 50 30 EHEARM CC(C)(C(=O)[N-]S(=O)(=O)CCc1ccccc1)c1cccs1 ZINC000095397748 564139513 /nfs/dbraw/zinc/13/95/13/564139513.db2.gz JRLPXNQOJMKKFT-UHFFFAOYSA-N -1 0 337.466 3.555 50 30 EHEARM N#Cc1c([O-])c(NC(=O)c2ccccc2)c2sc3ccccc3n12 ZINC000041154913 564173553 /nfs/dbraw/zinc/17/35/53/564173553.db2.gz YEUVNGPYUWUUND-UHFFFAOYSA-N -1 0 333.372 3.984 50 30 EHEARM COc1cc(C(=O)/C=C\c2ccc(C(=O)[O-])cc2)ccc1OC(F)F ZINC000097992361 958356060 /nfs/dbraw/zinc/35/60/60/958356060.db2.gz AEMUMQYJURUTTQ-YWEYNIOJSA-N -1 0 348.301 3.891 50 30 EHEARM CN1c2ccccc2C(=N[N-]c2nc(-c3ccccc3)cs2)C1=O ZINC000254290182 1018753390 /nfs/dbraw/zinc/75/33/90/1018753390.db2.gz IYANUSWDMYUGDN-UHFFFAOYSA-N -1 0 334.404 3.603 50 30 EHEARM CCCOc1ccccc1C=NNc1nnc2c3ccccc3nc-2[n-]1 ZINC000004738490 210264467 /nfs/dbraw/zinc/26/44/67/210264467.db2.gz OLCBXBXZPKXEKW-UDWIEESQSA-N -1 0 346.394 3.741 50 30 EHEARM COc1ccc(Br)cc1C=NNc1ccc(C(=O)[O-])cc1 ZINC000004603680 210230399 /nfs/dbraw/zinc/23/03/99/210230399.db2.gz YGEXRCOZOCFVAY-RQZCQDPDSA-N -1 0 349.184 3.602 50 30 EHEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccccc1Br ZINC000100835115 219108507 /nfs/dbraw/zinc/10/85/07/219108507.db2.gz GTCSBBULOKJAKT-LUAWRHEFSA-N -1 0 344.164 3.547 50 30 EHEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1ccc(C)cc1 ZINC000101247079 219119720 /nfs/dbraw/zinc/11/97/20/219119720.db2.gz GQDLGXAJAAWGBL-WOOAAIBNSA-N -1 0 347.414 3.911 50 30 EHEARM Cc1cc(N=NC2CCc3ccccc32)nc(-c2ccccc2[O-])n1 ZINC000004065070 210112269 /nfs/dbraw/zinc/11/22/69/210112269.db2.gz OBVFSXWDMCAAEV-HAVVHWLPSA-N -1 0 330.391 3.920 50 30 EHEARM Cc1ccccc1N1C(=O)[C@H](CC(=O)[O-])S/C1=N\C1CCCCC1 ZINC000003601257 210063246 /nfs/dbraw/zinc/06/32/46/210063246.db2.gz DFYMSSYLAPFLCW-IJYGLTAASA-N -1 0 346.452 3.607 50 30 EHEARM O=C([O-])c1ccccc1CN=Nc1ncc(C(F)(F)F)cc1Cl ZINC000004863676 210305314 /nfs/dbraw/zinc/30/53/14/210305314.db2.gz LETQKYLIAHMXMI-CGOBSMCZSA-N -1 0 343.692 3.898 50 30 EHEARM Cc1ccc(-c2cnc(NC([O-])=NC[C@H](O)C(C)C)s2)c(C)c1 ZINC000328596006 258043136 /nfs/dbraw/zinc/04/31/36/258043136.db2.gz NGTQXWDUSXBIBR-AWEZNQCLSA-N -1 0 333.457 3.770 50 30 EHEARM CCCCCOc1ccc(C=Nn2c(=S)[n-]nc2CC)cc1OC ZINC000006067007 258051776 /nfs/dbraw/zinc/05/17/76/258051776.db2.gz XIOAMDRTPQRHJJ-LDADJPATSA-N -1 0 348.472 3.963 50 30 EHEARM CCCCCC(=O)[N-]S(=O)(=O)c1ccccc1Br ZINC000048519561 519916778 /nfs/dbraw/zinc/91/67/78/519916778.db2.gz PYUCJRDLWLSEKY-UHFFFAOYSA-N -1 0 334.235 3.675 50 30 EHEARM CCc1ccc2nc3[n-]c(NN=Cc4ccc(OC)cc4)nnc-3c2c1 ZINC000005471591 563533979 /nfs/dbraw/zinc/53/39/79/563533979.db2.gz ZIHMKVINSQMVOL-RGVLZGJSSA-N -1 0 346.394 3.523 50 30 EHEARM O=C(NCCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000002773535 563614216 /nfs/dbraw/zinc/61/42/16/563614216.db2.gz WSLOVKUTYAQMOA-UHFFFAOYSA-N -1 0 331.231 3.568 50 30 EHEARM C/C(=N/N=C(c1ccccc1)c1ccccc1)c1c([O-])cc(C)oc1=O ZINC000017072075 563835658 /nfs/dbraw/zinc/83/56/58/563835658.db2.gz HXTPCHWUOLCAPP-JCMHNJIXSA-N -1 0 346.386 3.915 50 30 EHEARM CCC=C(C)C(=O)[N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000069900610 563870434 /nfs/dbraw/zinc/87/04/34/563870434.db2.gz NFUAPKYCWQBYAP-WTKPLQERSA-N -1 0 346.330 3.579 50 30 EHEARM Cc1c2cccc(C)c2oc1C([O-])=C(C#N)c1nnc2n1CCCCC2 ZINC000058267278 563941270 /nfs/dbraw/zinc/94/12/70/563941270.db2.gz INZRUZUGYPIKRY-HNNXBMFYSA-N -1 0 348.406 3.858 50 30 EHEARM Cc1cc(F)c(S(=O)(=O)[N-]C(=O)[C@H](C)c2cccs2)cc1F ZINC000096474037 563954764 /nfs/dbraw/zinc/95/47/64/563954764.db2.gz LKWROJNQGOJLEB-SECBINFHSA-N -1 0 345.392 3.784 50 30 EHEARM CCCCCCCCCOC(=O)[C@@H](CC(=O)[O-])NCc1ccco1 ZINC000097952074 563963251 /nfs/dbraw/zinc/96/32/51/563963251.db2.gz RCHNPKKLQYHHOB-MRXNPFEDSA-N -1 0 339.432 3.506 50 30 EHEARM CC(C)c1nc(C(=O)/C=C/c2ccccc2OCCC(=O)[O-])co1 ZINC000585136165 563971873 /nfs/dbraw/zinc/97/18/73/563971873.db2.gz UNGZEQHWSWTYJY-BQYQJAHWSA-N -1 0 329.352 3.548 50 30 EHEARM O=C([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100037251 563982305 /nfs/dbraw/zinc/98/23/05/563982305.db2.gz ABFCFCPCGMHSRX-UHFFFAOYSA-N -1 0 342.104 3.955 50 30 EHEARM O=C([N-]S(=O)(=O)c1ccccc1)C1(c2cccc(Cl)c2)CC1 ZINC000048406702 564031735 /nfs/dbraw/zinc/03/17/35/564031735.db2.gz MJIXVEVWJFDXMF-UHFFFAOYSA-N -1 0 335.812 3.717 50 30 EHEARM Cc1cc(C([O-])=C(C#N)c2nc(-c3c(F)cccc3F)cs2)no1 ZINC000075128407 564080492 /nfs/dbraw/zinc/08/04/92/564080492.db2.gz GDPACDRRGXPHPF-SECBINFHSA-N -1 0 345.330 3.875 50 30 EHEARM C[C@@H]1CCc2c(C#N)c(NC(=O)CC3(C(=O)[O-])CCCC3)sc2C1 ZINC000016481994 564087937 /nfs/dbraw/zinc/08/79/37/564087937.db2.gz IBWMRCZBRCLRGG-LLVKDONJSA-N -1 0 346.452 3.718 50 30 EHEARM Cc1cccc2c1N(CCCOc1ccccc1Cl)C(=O)C2=N[O-] ZINC000252458622 564118629 /nfs/dbraw/zinc/11/86/29/564118629.db2.gz XXSRXKDMUATETN-UHFFFAOYSA-N -1 0 344.798 3.642 50 30 EHEARM CC[C@@](C)(CC(=O)[O-])CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000007737311 564122423 /nfs/dbraw/zinc/12/24/23/564122423.db2.gz YAABZXWBKZAXGB-BBATYDOGSA-N -1 0 348.468 3.964 50 30 EHEARM C[C@H]1CC(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C[C@H](C)C1 ZINC000096500250 564148798 /nfs/dbraw/zinc/14/87/98/564148798.db2.gz HWCZJXPXGKDPPY-NXEZZACHSA-N -1 0 329.384 3.688 50 30 EHEARM Cc1ccc(-c2ccc(C(=O)Nc3nc(C#N)c(C#N)[n-]3)c(F)c2)cc1 ZINC000069568048 564170578 /nfs/dbraw/zinc/17/05/78/564170578.db2.gz WEWPQIGXPFBGEE-UHFFFAOYSA-N -1 0 345.337 3.520 50 30 EHEARM Cc1c(C([O-])=C(C#N)c2ccc(C(F)(F)F)cn2)cccc1[N+](=O)[O-] ZINC000041555068 564174076 /nfs/dbraw/zinc/17/40/76/564174076.db2.gz IYLYYQMESJRPPM-GFCCVEGCSA-N -1 0 349.268 3.807 50 30 EHEARM Cc1cccc2[nH]cc(CC(=O)[N-]S(=O)(=O)c3ccc(F)cc3)c21 ZINC000071803516 564175530 /nfs/dbraw/zinc/17/55/30/564175530.db2.gz SSKBEMTVOPDBDI-UHFFFAOYSA-N -1 0 346.383 3.503 50 30 EHEARM CCC(CC)S(=O)(=O)[N-]C(=O)Cn1ccc2ccc(Cl)cc21 ZINC000073838228 564176434 /nfs/dbraw/zinc/17/64/34/564176434.db2.gz YXXBXIQJDUANKB-UHFFFAOYSA-N -1 0 342.848 3.770 50 30 EHEARM [O-]/C(=N/Cc1cn2ccsc2n1)[C@@H]1C[C@@]12CCOc1ccccc12 ZINC000329738332 1040662131 /nfs/dbraw/zinc/66/21/31/1040662131.db2.gz UFTVDLYBVUNOPD-KBXCAEBGSA-N -1 0 339.420 3.593 50 30 EHEARM COCc1c2ccccc2oc1C([O-])=C(C#N)c1nc2ccccc2[nH]1 ZINC000041497517 213449568 /nfs/dbraw/zinc/44/95/68/213449568.db2.gz IIPMPSOLOQBHLA-CYBMUJFWSA-N -1 0 345.358 3.946 50 30 EHEARM Cc1sc(NC(=O)CC2(CC(=O)[O-])CCCCC2)c(C#N)c1C ZINC000024151202 212410330 /nfs/dbraw/zinc/41/03/30/212410330.db2.gz JGHNMYDKGRUEDH-UHFFFAOYSA-N -1 0 334.441 3.990 50 30 EHEARM Cc1csc(C(C#N)=C([O-])c2sccc2Br)n1 ZINC000048520418 526427719 /nfs/dbraw/zinc/42/77/19/526427719.db2.gz BTPNMSKHHJOKGO-SSDOTTSWSA-N -1 0 327.228 3.766 50 30 EHEARM C=CCn1c(SCC(=O)[O-])nnc1-c1ccc(C(C)(C)C)cc1 ZINC000169293473 527337398 /nfs/dbraw/zinc/33/73/98/527337398.db2.gz SFSJFBHOBPJFND-UHFFFAOYSA-N -1 0 331.441 3.605 50 30 EHEARM N#Cc1c(=O)[n-]c(SCc2ccc(F)cc2)nc1-c1ccccc1 ZINC000005238210 564001445 /nfs/dbraw/zinc/00/14/45/564001445.db2.gz HCUOQUZSGHMDOI-UHFFFAOYSA-N -1 0 337.379 3.740 50 30 EHEARM C[C@H](Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1)C2=O)C(=O)[O-] ZINC000005243854 564001508 /nfs/dbraw/zinc/00/15/08/564001508.db2.gz HOCVNSZMRYTKAT-SYEOYNTFSA-N -1 0 344.750 3.808 50 30 EHEARM COc1cccc(C([O-])=CC(=O)C(=O)Nc2cccc(Cl)c2)c1 ZINC000101355544 564019387 /nfs/dbraw/zinc/01/93/87/564019387.db2.gz NQVCGNOSJIMTQO-YBEGLDIGSA-N -1 0 331.755 3.612 50 30 EHEARM Cn1nccc1C([O-])=C(C#N)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000159807704 564054340 /nfs/dbraw/zinc/05/43/40/564054340.db2.gz IVTFGGMSOBCGNT-LBPRGKRZSA-N -1 0 342.811 3.687 50 30 EHEARM COc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1OC ZINC000005911558 564093333 /nfs/dbraw/zinc/09/33/33/564093333.db2.gz ORPBCDQCPVIZHD-WOJGMQOQSA-N -1 0 340.408 3.507 50 30 EHEARM O=c1oc2ccccc2c([O-])c1C=Nc1cccc(C(F)(F)F)c1 ZINC000100408028 219098577 /nfs/dbraw/zinc/09/85/77/219098577.db2.gz UHUDDAWGOPEWQU-UKTHLTGXSA-N -1 0 333.265 3.803 50 30 EHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000100602504 219103021 /nfs/dbraw/zinc/10/30/21/219103021.db2.gz JYQHODXDZWMFHW-UHFFFAOYSA-N -1 0 348.402 3.762 50 30 EHEARM O=C([O-])CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 ZINC000080053796 217275355 /nfs/dbraw/zinc/27/53/55/217275355.db2.gz NIRLBCOFKPVQLM-UHFFFAOYSA-N -1 0 333.387 3.578 50 30 EHEARM CCOc1ccc(C(=O)CC(=Nc2cccc(C)c2)C(=O)[O-])cc1 ZINC000004636171 520871294 /nfs/dbraw/zinc/87/12/94/520871294.db2.gz GQZCFFQRRLJXCV-SFQUDFHCSA-N -1 0 325.364 3.657 50 30 EHEARM Cc1ccc2c(C(=O)C(C#N)=C([O-])c3cccc(CC#N)c3)c[nH]c2c1 ZINC000100871456 526215961 /nfs/dbraw/zinc/21/59/61/526215961.db2.gz HIKMRNRCKKUVLP-KRWDZBQOSA-N -1 0 341.370 3.748 50 30 EHEARM COc1ccc(OC)c(C=Nn2c(=S)[n-]nc2-c2ccccc2)c1 ZINC000001293967 563382399 /nfs/dbraw/zinc/38/23/99/563382399.db2.gz MSNVQUHPKANXMH-WOJGMQOQSA-N -1 0 340.408 3.507 50 30 EHEARM C=CCc1cccc(C=Nn2c(=S)[n-]nc2-c2ccco2)c1O ZINC000001296641 563382675 /nfs/dbraw/zinc/38/26/75/563382675.db2.gz PLCAZEATBLXMAP-LICLKQGHSA-N -1 0 326.381 3.517 50 30 EHEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2[N+](=O)[O-])cc1 ZINC000001299979 563382782 /nfs/dbraw/zinc/38/27/82/563382782.db2.gz GTXLFGIBVIAIFZ-LICLKQGHSA-N -1 0 339.380 3.707 50 30 EHEARM O=C([N-]S(=O)(=O)c1ccccc1)c1csc(-c2ccccc2)n1 ZINC000042232464 563533876 /nfs/dbraw/zinc/53/38/76/563533876.db2.gz UIQWTPVVYJURBG-UHFFFAOYSA-N -1 0 344.417 3.504 50 30 EHEARM CCCCC(=O)[N-]S(=O)(=O)c1ccc(N=NN(CC)CC)cc1 ZINC000018066462 563847918 /nfs/dbraw/zinc/84/79/18/563847918.db2.gz ZBNQVWGUGHPBSP-FBMGVBCBSA-N -1 0 340.449 3.863 50 30 EHEARM CN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N/c1ccccc1 ZINC000096610339 563980904 /nfs/dbraw/zinc/98/09/04/563980904.db2.gz MMIXTDQJYBALLO-IPGLUOITSA-N -1 0 338.388 3.619 50 30 EHEARM CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CCC(=O)[O-])sc2C1 ZINC000005175248 563999875 /nfs/dbraw/zinc/99/98/75/563999875.db2.gz TTYLSZMKPHQQSZ-SNVBAGLBSA-N -1 0 334.441 3.574 50 30 EHEARM COc1ccccc1C=CC(=O)[C@@H](C#N)C(=O)Nc1c(C)cccc1C ZINC000104257389 564023816 /nfs/dbraw/zinc/02/38/16/564023816.db2.gz IRKXBGREUKXQDS-WFTPILKQSA-N -1 0 348.402 3.673 50 30 EHEARM COc1ccccc1[C@H](C)CC(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000078410894 564061970 /nfs/dbraw/zinc/06/19/70/564061970.db2.gz UZQHHDGXTDFSNS-CYBMUJFWSA-N -1 0 333.409 3.534 50 30 EHEARM CCc1c(C)sc(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])c1C#N ZINC000017072123 564116340 /nfs/dbraw/zinc/11/63/40/564116340.db2.gz YRYBEXKJAXBLMH-ZIAGYGMSSA-N -1 0 346.452 3.876 50 30 EHEARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1 ZINC000082070642 564135548 /nfs/dbraw/zinc/13/55/48/564135548.db2.gz WEORYTOWYZKZHP-AWEZNQCLSA-N -1 0 337.297 3.706 50 30 EHEARM C=CCN(CC#Cc1ccccc1)[C@H](C(=O)[O-])c1cc(C)ccc1OC ZINC000055100308 214272921 /nfs/dbraw/zinc/27/29/21/214272921.db2.gz NHILIGZMOYMWMZ-NRFANRHFSA-N -1 0 349.430 3.669 50 30 EHEARM O=c1c(N=Nc2ccccc2)c(-c2ccccc2)[n-]n1-c1ccccc1 ZINC000100005861 219087880 /nfs/dbraw/zinc/08/78/80/219087880.db2.gz NESZIHZYMBXOQD-BSYVCWPDSA-N -1 0 340.386 3.906 50 30 EHEARM N#Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])sc2c1CCCC2 ZINC000012403709 211368831 /nfs/dbraw/zinc/36/88/31/211368831.db2.gz QCAVYHTVSHAWPU-GIJQJNRQSA-N -1 0 327.365 3.863 50 30 EHEARM COc1ccc(C(=O)/C=C/c2ccccc2)cc1CSCC(=O)[O-] ZINC000007913151 210862593 /nfs/dbraw/zinc/86/25/93/210862593.db2.gz LSFFIQYNPZCMSS-VQHVLOKHSA-N -1 0 342.416 3.909 50 30 EHEARM C[C@@H](Oc1ccc(C(=O)/C=C/c2cc(F)ccc2F)cc1)C(=O)[O-] ZINC000040139768 258059821 /nfs/dbraw/zinc/05/98/21/258059821.db2.gz YRCNKADRTUERBQ-VCFDLTMXSA-N -1 0 332.302 3.713 50 30 EHEARM CSc1nnc(-c2ccccc2)n1/N=C/c1ccc([O-])c(Cl)c1 ZINC000000460741 563326056 /nfs/dbraw/zinc/32/60/56/563326056.db2.gz PFXIVTGTJHEOFM-VCHYOVAHSA-N -1 0 344.827 3.908 50 30 EHEARM Cc1ccc(/C(COc2ccc3c4c(c(=O)oc3c2)CCC4)=N/[O-])cc1 ZINC000000487066 563338358 /nfs/dbraw/zinc/33/83/58/563338358.db2.gz FMBXQTZOIBZZIO-ZBJSNUHESA-N -1 0 349.386 3.847 50 30 EHEARM COc1cccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c1OC ZINC000005911455 563553916 /nfs/dbraw/zinc/55/39/16/563553916.db2.gz SBIRMASERGRSSS-WOJGMQOQSA-N -1 0 346.456 3.888 50 30 EHEARM COc1cc(/C=C2\Sc3ccccc3C2=O)cc([N+](=O)[O-])c1[O-] ZINC000013603143 563703603 /nfs/dbraw/zinc/70/36/03/563703603.db2.gz GWXUEBOFYLNZRU-ZSOIEALJSA-N -1 0 329.333 3.639 50 30 EHEARM CC1=Nc2ccccc2NC(=NC(=O)C=CC(=O)[O-])[C@H]1c1ccccc1 ZINC000018266866 563851954 /nfs/dbraw/zinc/85/19/54/563851954.db2.gz OOEBMBVFKDEHLL-TZZQJPOUSA-N -1 0 347.374 3.554 50 30 EHEARM CCN(CC)C(=O)C(C#N)=C([O-])c1cc2c(s1)CCCCCC2 ZINC000102389383 564019979 /nfs/dbraw/zinc/01/99/79/564019979.db2.gz VSCVPHATQCPIKP-AWEZNQCLSA-N -1 0 332.469 3.598 50 30 EHEARM C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N/OCC(=O)[O-] ZINC000138011683 564076368 /nfs/dbraw/zinc/07/63/68/564076368.db2.gz UZKYYNQEKCAXLJ-WQCIVZHHSA-N -1 0 343.423 3.706 50 30 EHEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2F)c1 ZINC000005911410 564093345 /nfs/dbraw/zinc/09/33/45/564093345.db2.gz YGFGQFMLWATIMZ-VCHYOVAHSA-N -1 0 328.372 3.638 50 30 EHEARM N#Cc1cccc(-c2nc(Nc3ccc(Cl)cc3)[n-]c(=O)c2C#N)c1 ZINC000095921786 564141915 /nfs/dbraw/zinc/14/19/15/564141915.db2.gz ZEMZUTROGBQAPO-UHFFFAOYSA-N -1 0 347.765 3.577 50 30 EHEARM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)/C=C/C(=O)[O-])sc2C1 ZINC000002741667 564152355 /nfs/dbraw/zinc/15/23/55/564152355.db2.gz LFAWWIPFCZSSLL-WSKFYRRCSA-N -1 0 346.452 3.740 50 30 EHEARM Cc1sc(NC(=O)CCCC(=O)[O-])c(C#N)c1-c1ccccc1 ZINC000002767462 564152480 /nfs/dbraw/zinc/15/24/80/564152480.db2.gz DQYDGPMGMCTXJD-UHFFFAOYSA-N -1 0 328.393 3.789 50 30 EHEARM CCn1ncc(C([O-])=C(C#N)c2nc3ccccc3o2)c1C(F)(F)F ZINC000069697787 564171522 /nfs/dbraw/zinc/17/15/22/564171522.db2.gz GYRCVOVGRPTSCM-SECBINFHSA-N -1 0 348.284 3.553 50 30 EHEARM CCOc1ccc(S(=O)(=O)[N-]C(=O)C[C@@H](C)CC(C)C)cc1 ZINC000070029540 564173392 /nfs/dbraw/zinc/17/33/92/564173392.db2.gz LGLXTVOPQIEOBF-ZDUSSCGKSA-N -1 0 327.446 3.803 50 30 EHEARM Cc1nc(C)c(C([O-])=C(C#N)c2ccc(C(F)(F)F)cn2)s1 ZINC000041555925 564174060 /nfs/dbraw/zinc/17/40/60/564174060.db2.gz UKOQNBAQQFLTQS-SNVBAGLBSA-N -1 0 325.315 3.664 50 30 EHEARM CC(C)(C)c1[n-]n(Cc2ccc(OC(F)F)cc2)c(=O)c1CCC#N ZINC000151843955 1037732618 /nfs/dbraw/zinc/73/26/18/1037732618.db2.gz LLWMUQUPBDOFRQ-UHFFFAOYSA-N -1 0 349.381 3.992 50 30 EHEARM O=C([O-])C(C(=O)/C=C/c1ccc(Cl)cc1)=C1SCCS1 ZINC000003342798 210013136 /nfs/dbraw/zinc/01/31/36/210013136.db2.gz UFTAZTWNEMDVRT-ZZXKWVIFSA-N -1 0 326.826 3.699 50 30 EHEARM O=C1c2ccccc2S/C1=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000003017090 209954431 /nfs/dbraw/zinc/95/44/31/209954431.db2.gz XWMTZTCOGLBDPZ-MLPAPPSSSA-N -1 0 344.304 3.538 50 30 EHEARM C=CCOC(=O)C1[C@H](c2ccccc2)C(C(=O)[O-])[C@H]1c1ccccc1 ZINC000002970761 209948735 /nfs/dbraw/zinc/94/87/35/209948735.db2.gz QMZNRLIEFLFCHF-YYZRRKBYSA-N -1 0 336.387 3.614 50 30 EHEARM Cc1ccc(Cl)cc1/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000002826235 209924244 /nfs/dbraw/zinc/92/42/44/209924244.db2.gz XFBNCWUZPIEDCT-FRKPEAEDSA-N -1 0 335.703 3.921 50 30 EHEARM Cc1noc(C)c1CCC(=O)C(C#N)=C([O-])c1c(C)[nH]c2ccccc21 ZINC000103513059 219309922 /nfs/dbraw/zinc/30/99/22/219309922.db2.gz UAQOKVSWARLIQL-INIZCTEOSA-N -1 0 349.390 3.606 50 30 EHEARM O=C1c2cc(F)ccc2SC/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000038315762 213207257 /nfs/dbraw/zinc/20/72/57/213207257.db2.gz PCOJLASZZOZUKG-BJMVGYQFSA-N -1 0 331.324 3.812 50 30 EHEARM C#Cc1cccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000022408414 212295495 /nfs/dbraw/zinc/29/54/95/212295495.db2.gz IRMHVKVLKNAMBY-UHFFFAOYSA-N -1 0 326.204 3.776 50 30 EHEARM Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc([N+](=O)[O-])cc1 ZINC000005982052 563556808 /nfs/dbraw/zinc/55/68/08/563556808.db2.gz PGUIRPLDHFANGW-LICLKQGHSA-N -1 0 339.380 3.707 50 30 EHEARM CSc1nnc(-c2ccccc2)n1/N=C/c1cccc([O-])c1Cl ZINC000015015915 563772454 /nfs/dbraw/zinc/77/24/54/563772454.db2.gz KLUCWWYMHBOVJE-VCHYOVAHSA-N -1 0 344.827 3.908 50 30 EHEARM CCCCCCCCCN1c2ccccc2C(=O)[C@H](C(=O)[O-])C1=O ZINC000097949758 563962210 /nfs/dbraw/zinc/96/22/10/563962210.db2.gz VTKDECVYZKWGEX-INIZCTEOSA-N -1 0 331.412 3.667 50 30 EHEARM Cc1sc(NC(=O)C[C@](C)(C(=O)[O-])c2ccccc2)c(C#N)c1C ZINC000014168542 563983364 /nfs/dbraw/zinc/98/33/64/563983364.db2.gz VNGLEXWDRWHMGV-SFHVURJKSA-N -1 0 342.420 3.608 50 30 EHEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2cc(C)n(-c3ccccc3)n2)s1 ZINC000100871541 564016977 /nfs/dbraw/zinc/01/69/77/564016977.db2.gz XKTUUYLZDHSPFH-OAHLLOKOSA-N -1 0 349.415 3.756 50 30 EHEARM N#CC(C(=O)NC1CC1)=C([O-])c1cc2sc3ccccc3c2s1 ZINC000102389323 564019995 /nfs/dbraw/zinc/01/99/95/564019995.db2.gz JNZPXHUXDBOWSM-LLVKDONJSA-N -1 0 340.429 3.717 50 30 EHEARM CN(C)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2F)cc1 ZINC000005823345 564093317 /nfs/dbraw/zinc/09/33/17/564093317.db2.gz QAIQMFKYDSXGJJ-YBFXNURJSA-N -1 0 341.415 3.695 50 30 EHEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2OC)c1 ZINC000005911412 564093360 /nfs/dbraw/zinc/09/33/60/564093360.db2.gz LBGLPVCWGHGQOX-WOJGMQOQSA-N -1 0 340.408 3.507 50 30 EHEARM COc1ccc(-c2csc(C(C#N)=C([O-])c3cc(C)on3)n2)cc1 ZINC000071859297 564111399 /nfs/dbraw/zinc/11/13/99/564111399.db2.gz CVMMNBGOWRVQGW-ZDUSSCGKSA-N -1 0 339.376 3.605 50 30 EHEARM C=CCSc1ccccc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000007709675 564122186 /nfs/dbraw/zinc/12/21/86/564122186.db2.gz FCCRCJXRKYPSSQ-UHFFFAOYSA-N -1 0 330.434 3.637 50 30 EHEARM CC/C(C)=N/N=c1/[n-]c(-c2cc3cc(OC)ccc3oc2=O)cs1 ZINC000013110438 564135998 /nfs/dbraw/zinc/13/59/98/564135998.db2.gz WIMWBXDBKITLFN-VXLYETTFSA-N -1 0 343.408 3.545 50 30 EHEARM O=C([O-])COc1cccc(CNC(=O)[C@H]2CCCc3sccc32)c1 ZINC000328589007 564136651 /nfs/dbraw/zinc/13/66/51/564136651.db2.gz ZVIHXFIBQMIGAK-HNNXBMFYSA-N -1 0 345.420 3.788 50 30 EHEARM COc1ccc(C)cc1NC(=O)C(=O)C=C([O-])c1ccc(Cl)cc1 ZINC000101355174 219124301 /nfs/dbraw/zinc/12/43/01/219124301.db2.gz AIXNRAWQXTVEGB-YBEGLDIGSA-N -1 0 345.782 3.920 50 30 EHEARM Cc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)o1 ZINC000004162667 210135525 /nfs/dbraw/zinc/13/55/25/210135525.db2.gz QXYVOWSBHNSMAU-DNSBCFGZSA-N -1 0 342.376 3.520 50 30 EHEARM CCc1c(C)sc(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])c1C#N ZINC000017072121 211952954 /nfs/dbraw/zinc/95/29/54/211952954.db2.gz YRYBEXKJAXBLMH-KGLIPLIRSA-N -1 0 346.452 3.876 50 30 EHEARM CCCc1ccc(N[C@@H](c2cccc(C#N)c2)[P@@](=O)([O-])O)cc1 ZINC000012523584 211397646 /nfs/dbraw/zinc/39/76/46/211397646.db2.gz PZLLRDLFNHKFFP-QGZVFWFLSA-N -1 0 330.324 3.799 50 30 EHEARM C=CCOc1c(CNc2cccc(C(=O)[O-])c2)cccc1OCC ZINC000002862227 258046992 /nfs/dbraw/zinc/04/69/92/258046992.db2.gz FQQSWJTVOBOWCS-UHFFFAOYSA-N -1 0 327.380 3.960 50 30 EHEARM COc1ccc(CCC(=O)C(C#N)=C([O-])c2ccc(C)s2)cc1 ZINC000102763726 523927325 /nfs/dbraw/zinc/92/73/25/523927325.db2.gz AYXXIXWUTOIHLN-OAHLLOKOSA-N -1 0 327.405 3.590 50 30 EHEARM CC(C)(C)[C@H]1OCC[C@@H]1c1noc(C(C)(C)[N-]C(=O)C(F)(F)F)n1 ZINC000328587554 563984031 /nfs/dbraw/zinc/98/40/31/563984031.db2.gz AUVKFMQZAFVWHK-IUCAKERBSA-N -1 0 349.353 3.742 50 30 EHEARM O=C([O-])c1cccc(-n2cccc2C=C2C(=O)c3ccccc3C2=O)c1 ZINC000000202483 563988415 /nfs/dbraw/zinc/98/84/15/563988415.db2.gz RFGXPLJCJDNKKF-UHFFFAOYSA-N -1 0 343.338 3.638 50 30 EHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc(C)c1Cl ZINC000252461119 563997645 /nfs/dbraw/zinc/99/76/45/563997645.db2.gz KRPCODGIFMSQIC-UHFFFAOYSA-N -1 0 326.787 3.839 50 30 EHEARM N#Cc1c2c(sc1[N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC2 ZINC000005338037 564002687 /nfs/dbraw/zinc/00/26/87/564002687.db2.gz NJWNSKUIRMQHKS-UHFFFAOYSA-N -1 0 330.325 3.668 50 30 EHEARM C/C(=N\Cc1ccccc1)c1c([O-])c2cccc3c2n(c1=O)CCC3 ZINC000103977974 564023504 /nfs/dbraw/zinc/02/35/04/564023504.db2.gz CBWHXWYWXTTYLX-HYARGMPZSA-N -1 0 332.403 3.663 50 30 EHEARM CC1=CC(=O)C(=C([O-])C=Cc2cc(-c3cccs3)cs2)C(=O)O1 ZINC000104401594 564023870 /nfs/dbraw/zinc/02/38/70/564023870.db2.gz WGPZIAJQDAAMSK-AWFCHZOYSA-N -1 0 344.413 3.705 50 30 EHEARM O=C([N-]C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000003154977 564026199 /nfs/dbraw/zinc/02/61/99/564026199.db2.gz JTIXBOROSXEQSF-UHFFFAOYSA-N -1 0 327.215 3.606 50 30 EHEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2cccc(F)c2)c1 ZINC000005911408 564093353 /nfs/dbraw/zinc/09/33/53/564093353.db2.gz FUABOCXSCNOKGF-VCHYOVAHSA-N -1 0 328.372 3.638 50 30 EHEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(N(C)C)cc2)c1 ZINC000005926809 564093405 /nfs/dbraw/zinc/09/34/05/564093405.db2.gz ZTVZJHFLQJKIRQ-XDHOZWIPSA-N -1 0 337.452 3.864 50 30 EHEARM O=[N+]([O-])c1ccccc1C=Nn1c(-c2ccccc2F)n[n-]c1=S ZINC000005998108 564113000 /nfs/dbraw/zinc/11/30/00/564113000.db2.gz AYOGXSYHSWNTNP-RQZCQDPDSA-N -1 0 343.343 3.537 50 30 EHEARM CC[C@@H]1CCc2c(C#N)c(NC(=O)C[C@@H](C)CC(=O)[O-])sc2C1 ZINC000017070499 564116350 /nfs/dbraw/zinc/11/63/50/564116350.db2.gz FXVGQYVZVJIZNY-GHMZBOCLSA-N -1 0 334.441 3.574 50 30 EHEARM COc1ccc(C(C)=NNc2nnc3c4cc(C)ccc4nc-3[n-]2)cc1 ZINC000252620686 564122389 /nfs/dbraw/zinc/12/23/89/564122389.db2.gz MJRZNQAETQCAIF-UHFFFAOYSA-N -1 0 346.394 3.659 50 30 EHEARM Cc1csc(C(C#N)=C([O-])c2cnc(OCC3CC3)c(Cl)c2)n1 ZINC000096010292 564144664 /nfs/dbraw/zinc/14/46/64/564144664.db2.gz KNTXKPJWXGFDLG-GFCCVEGCSA-N -1 0 347.827 3.779 50 30 EHEARM CC(C)[C@@H](CC(=O)[N-]S(=O)(=O)c1cccnc1)c1ccccc1 ZINC000071799761 564175494 /nfs/dbraw/zinc/17/54/94/564175494.db2.gz AOJVQCBADDDXPG-MRXNPFEDSA-N -1 0 332.425 3.557 50 30 EHEARM Cc1cccc(S(=O)(=O)[N-]C(=O)CCc2cc(Cl)cs2)c1 ZINC000077865025 564176861 /nfs/dbraw/zinc/17/68/61/564176861.db2.gz SXCWSHVGPRTKFR-UHFFFAOYSA-N -1 0 343.857 3.988 50 30 EHEARM O=[N+]([O-])c1cc(C=NNc2ccccc2C(F)(F)F)ccc1[O-] ZINC000254835723 1018816901 /nfs/dbraw/zinc/81/69/01/1018816901.db2.gz OHPAMDUHMRAUSW-UHFFFAOYSA-N -1 0 325.246 3.765 50 30 EHEARM CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000888083990 1029085418 /nfs/dbraw/zinc/08/54/18/1029085418.db2.gz GWCHQODGUMSQSG-UHFFFAOYSA-N -1 0 333.731 3.783 50 30 EHEARM N#CC(=C([O-])c1ccccc1-n1cccn1)c1nc2ccccc2o1 ZINC000054735564 214252214 /nfs/dbraw/zinc/25/22/14/214252214.db2.gz PURMXSSIEQJZOB-AWEZNQCLSA-N -1 0 328.331 3.504 50 30 EHEARM Cc1cccc(CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)c1 ZINC000065364992 214875991 /nfs/dbraw/zinc/87/59/91/214875991.db2.gz SSMCVEXJHVDOKG-UHFFFAOYSA-N -1 0 328.418 3.768 50 30 EHEARM COc1ccc(Cn2[n-]c(C(C)(C)C)c(CCC#N)c2=O)cc1F ZINC000101609496 219145354 /nfs/dbraw/zinc/14/53/54/219145354.db2.gz IHRLFUCIFWTKNJ-UHFFFAOYSA-N -1 0 331.391 3.538 50 30 EHEARM CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)/C=C/C(=O)[O-])sc2C1 ZINC000002741665 209898420 /nfs/dbraw/zinc/89/84/20/209898420.db2.gz LFAWWIPFCZSSLL-AEZGRPFRSA-N -1 0 346.452 3.740 50 30 EHEARM C=C[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000040710622 213373484 /nfs/dbraw/zinc/37/34/84/213373484.db2.gz YYSDJNRTBFCSEC-HXUWFJFHSA-N -1 0 337.375 3.554 50 30 EHEARM COc1ccc2c(c1)CC/C(=C/c1ccc([O-])c([N+](=O)[O-])c1)C2=O ZINC000036799165 213119719 /nfs/dbraw/zinc/11/97/19/213119719.db2.gz JPXOFEZWCHRBAM-JYRVWZFOSA-N -1 0 325.320 3.522 50 30 EHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2OC)cc1 ZINC000001297552 563382769 /nfs/dbraw/zinc/38/27/69/563382769.db2.gz HBTRIYCVCVUPAQ-WOJGMQOQSA-N -1 0 340.408 3.507 50 30 EHEARM CC1=Nc2ccccc2NC(=NC(=O)C=CC(=O)[O-])[C@@H]1c1ccccc1 ZINC000018266863 563851848 /nfs/dbraw/zinc/85/18/48/563851848.db2.gz OOEBMBVFKDEHLL-CVTTXWKISA-N -1 0 347.374 3.554 50 30 EHEARM CCOC(=O)c1c(N=Cc2ccc(O)cc2O)sc2c1CCC2 ZINC000252461128 563997642 /nfs/dbraw/zinc/99/76/42/563997642.db2.gz KUHASHMLHNOWSX-UHFFFAOYSA-N -1 0 331.393 3.575 50 30 EHEARM [O-]/N=C(\c1cnc2c(Cl)cc(C(F)(F)F)cn12)C(F)(F)F ZINC000261494929 564056195 /nfs/dbraw/zinc/05/61/95/564056195.db2.gz URVFEROXYXOLJR-FBCYGCLPSA-N -1 0 331.603 3.747 50 30 EHEARM C[C@@H](C(=O)[N-]S(=O)(=O)Cc1ccccc1Cl)c1ccsc1 ZINC000083791256 564063475 /nfs/dbraw/zinc/06/34/75/564063475.db2.gz XDTALDOOPJUTKG-SNVBAGLBSA-N -1 0 343.857 3.992 50 30 EHEARM C=CCn1c(SCc2ccc(Cl)cc2)nc([O-])c(CC)c1=O ZINC000016513924 564074445 /nfs/dbraw/zinc/07/44/45/564074445.db2.gz AOOKTDLWSGOWOS-UHFFFAOYSA-N -1 0 336.844 3.643 50 30 EHEARM C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC/C2=N/OCC(=O)[O-] ZINC000257198433 564076562 /nfs/dbraw/zinc/07/65/62/564076562.db2.gz UZKYYNQEKCAXLJ-USOSUUNASA-N -1 0 343.423 3.706 50 30 EHEARM CCC(=NNc1nnc2c3ccccc3nc-2[n-]1)c1ccc(OC)cc1 ZINC000252590646 564120866 /nfs/dbraw/zinc/12/08/66/564120866.db2.gz AUDPRUFBXWLHAY-UHFFFAOYSA-N -1 0 346.394 3.741 50 30 EHEARM CC(C)C[C@H](NC(=O)c1cccc2c1-c1ccccc1C2=O)C(=O)[O-] ZINC000082066723 564135561 /nfs/dbraw/zinc/13/55/61/564135561.db2.gz ZJNWATLFXGOOQC-INIZCTEOSA-N -1 0 337.375 3.702 50 30 EHEARM CCc1cccc2c1NC(=O)C2=N[N-]c1nc(-c2ccccc2)cs1 ZINC000008654141 564166237 /nfs/dbraw/zinc/16/62/37/564166237.db2.gz IZBGXJNJOOOHMI-UHFFFAOYSA-N -1 0 348.431 3.563 50 30 EHEARM C=CCN(CC#Cc1ccccc1)[C@@H](C(=O)[O-])c1ccc(F)c(C)c1 ZINC000055253946 214296675 /nfs/dbraw/zinc/29/66/75/214296675.db2.gz RIDRBGSDYRQPIN-HXUWFJFHSA-N -1 0 337.394 3.800 50 30 EHEARM COc1ccc(/C=C\C(=O)c2c([O-])ccc3c(C)cc(=O)oc32)cc1 ZINC000004648788 210236920 /nfs/dbraw/zinc/23/69/20/210236920.db2.gz HDUCFYDVZCKUNA-UITAMQMPSA-N -1 0 336.343 3.712 50 30 EHEARM C/C(=N\Nc1nc(-c2ccccc2)cs1)c1c([O-])cc(C)oc1=O ZINC000100920380 219110845 /nfs/dbraw/zinc/11/08/45/219110845.db2.gz JRTFHZCWCWWGJO-YBFXNURJSA-N -1 0 341.392 3.613 50 30 EHEARM COc1ccc(-c2nc(NC3CCC(C)CC3)[n-]c(=O)c2C#N)cc1 ZINC000040129985 213270097 /nfs/dbraw/zinc/27/00/97/213270097.db2.gz YUOUPJBDXUAROC-UHFFFAOYSA-N -1 0 338.411 3.720 50 30 EHEARM N#Cc1c(/N=C/c2ccccc2OCC(=O)[O-])sc2c1CCCC2 ZINC000000064261 209396529 /nfs/dbraw/zinc/39/65/29/209396529.db2.gz BVDPBGXPPHNLSW-KEBDBYFISA-N -1 0 340.404 3.713 50 30 EHEARM CCOc1ccc(-c2cc(-c3ccc(OC)cc3)[n-]c(=O)c2C#N)cc1 ZINC000005927309 210561163 /nfs/dbraw/zinc/56/11/63/210561163.db2.gz NEROCPXMKQAVJH-UHFFFAOYSA-N -1 0 346.386 3.988 50 30 EHEARM O=C1/C(=N/[O-])c2ccccc2N1CCCOc1cccc2ccccc21 ZINC000039853905 526948407 /nfs/dbraw/zinc/94/84/07/526948407.db2.gz NIKKFXJHVCGKLL-LSDHQDQOSA-N -1 0 346.386 3.834 50 30 EHEARM O=C(CC1CCC(C(F)(F)F)CC1)[N-]S(=O)(=O)C1CCCC1 ZINC000096501690 563955897 /nfs/dbraw/zinc/95/58/97/563955897.db2.gz UDTQZLBQAPGFDL-UHFFFAOYSA-N -1 0 341.395 3.974 50 30 EHEARM Cc1cc(F)c(S(=O)(=O)[N-]C(=O)[C@@H](C)c2ccsc2)cc1F ZINC000096474018 563954747 /nfs/dbraw/zinc/95/47/47/563954747.db2.gz ANERILNKDLSZET-VIFPVBQESA-N -1 0 345.392 3.784 50 30 EHEARM CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)[O-] ZINC000084316918 563973531 /nfs/dbraw/zinc/97/35/31/563973531.db2.gz ZEQLLMOXFVKKCN-AWEZNQCLSA-N -1 0 337.416 3.589 50 30 biogenic,in-vitro EHEARM N#CC(C(=O)[C@@H]1C[C@@H]1c1ccccc1F)=C([O-])c1ccc(F)c(F)c1 ZINC000107341671 564026881 /nfs/dbraw/zinc/02/68/81/564026881.db2.gz YUJMCXBOOZNFKB-MGPQQGTHSA-N -1 0 343.304 3.799 50 30 EHEARM C[C@H](C(=O)[N-]S(=O)(=O)Cc1ccccc1Cl)c1ccsc1 ZINC000083791254 564063465 /nfs/dbraw/zinc/06/34/65/564063465.db2.gz XDTALDOOPJUTKG-JTQLQIEISA-N -1 0 343.857 3.992 50 30 EHEARM CCC(=O)[N-]S(=O)(=O)c1cccnc1Nc1cccc(Cl)c1 ZINC000075283723 564081453 /nfs/dbraw/zinc/08/14/53/564081453.db2.gz VHNPWEPBKLSTRR-UHFFFAOYSA-N -1 0 339.804 3.534 50 30 EHEARM C[C@H]1CCc2c(C#N)c(NC(=O)CC(C)(C)CC(=O)[O-])sc2C1 ZINC000013009560 564086522 /nfs/dbraw/zinc/08/65/22/564086522.db2.gz HVSSABLNQCKRIF-JTQLQIEISA-N -1 0 334.441 3.574 50 30 EHEARM C[C@@H](c1ccccc1)S(=O)(=O)[N-]C(=O)[C@H]1CSc2ccccc21 ZINC000077880777 564176866 /nfs/dbraw/zinc/17/68/66/564176866.db2.gz DDWVCRZUAMSZKS-WFASDCNBSA-N -1 0 347.461 3.923 50 30 EHEARM CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CCC(=O)[O-])sc2C1 ZINC000004646577 210237371 /nfs/dbraw/zinc/23/73/71/210237371.db2.gz FGHXNFBPYOOMGF-LLVKDONJSA-N -1 0 348.468 3.964 50 30 EHEARM COc1cc(/C=C/C(=O)c2cc(Cl)ccc2[O-])cc(OC)c1OC ZINC000004104681 210120529 /nfs/dbraw/zinc/12/05/29/210120529.db2.gz WLAYUWULDCHEPD-GQCTYLIASA-N -1 0 348.782 3.968 50 30 biogenic EHEARM COc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(C)C)ccc2O)c1[O-] ZINC000102414149 219202294 /nfs/dbraw/zinc/20/22/94/219202294.db2.gz QOKYIFHRGRAQDH-GIJQJNRQSA-N -1 0 330.340 3.889 50 30 EHEARM O=[N+]([O-])c1ccc([O-])c(C=NNc2ccc(Br)cc2)c1 ZINC000035406209 213025761 /nfs/dbraw/zinc/02/57/61/213025761.db2.gz CGSXXZUQMFFMRD-OVCLIPMQSA-N -1 0 336.145 3.509 50 30 EHEARM CC(C)Oc1ncccc1C([O-])=C(C#N)c1nc2ccccc2s1 ZINC000330032469 258002606 /nfs/dbraw/zinc/00/26/06/258002606.db2.gz NPGBVQKKFQJWEG-CYBMUJFWSA-N -1 0 337.404 3.969 50 30 EHEARM COc1ccccc1/C=N/N(C)c1cc(C)nc(-c2ccccc2[O-])n1 ZINC000004697415 524324525 /nfs/dbraw/zinc/32/45/25/524324525.db2.gz MKHLDLQTXBMAET-FYJGNVAPSA-N -1 0 348.406 3.637 50 30 EHEARM O=C(CCc1c[nH]c2ccccc12)[N-]S(=O)(=O)Cc1ccccc1 ZINC000048595011 527194167 /nfs/dbraw/zinc/19/41/67/527194167.db2.gz WWXHECADTJPZOM-UHFFFAOYSA-N -1 0 342.420 3.587 50 30 EHEARM S=c1[n-]nc(-c2ccco2)n1N=Cc1cccc(Br)c1 ZINC000001249298 563381667 /nfs/dbraw/zinc/38/16/67/563381667.db2.gz PUHRWZOIWFADIG-OVCLIPMQSA-N -1 0 349.213 3.845 50 30 EHEARM CC(C)(C)CC(=O)[N-]S(=O)(=O)c1ccc(F)cc1C(F)(F)F ZINC000071883906 563382079 /nfs/dbraw/zinc/38/20/79/563382079.db2.gz UQLKDNQZHKTKBG-UHFFFAOYSA-N -1 0 341.326 3.926 50 30 EHEARM N#CCCCS(=O)(=O)[N-]C(=O)C1(c2cccs2)CCCCC1 ZINC000097234689 563970832 /nfs/dbraw/zinc/97/08/32/563970832.db2.gz CQXGOEZIHXJCOE-UHFFFAOYSA-N -1 0 340.470 3.540 50 30 EHEARM C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C2=N/OCC(=O)[O-] ZINC000006200188 563976982 /nfs/dbraw/zinc/97/69/82/563976982.db2.gz UZKYYNQEKCAXLJ-UNBAVLMWSA-N -1 0 343.423 3.706 50 30 EHEARM O=C1c2ccccc2S/C1=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000033704630 563993853 /nfs/dbraw/zinc/99/38/53/563993853.db2.gz XWMTZTCOGLBDPZ-AWNIVKPZSA-N -1 0 344.304 3.538 50 30 EHEARM CSc1nnc(-c2ccccc2)n1N=Cc1cc(O)ccc1Cl ZINC000252595272 563997952 /nfs/dbraw/zinc/99/79/52/563997952.db2.gz BYYJJTDUKBFYHT-UHFFFAOYSA-N -1 0 344.827 3.908 50 30 EHEARM C[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccccc1Cl)C2=O)C(=O)[O-] ZINC000005243584 564001494 /nfs/dbraw/zinc/00/14/94/564001494.db2.gz IDOKVEZBMXGAPF-NUEDXCKTSA-N -1 0 344.750 3.808 50 30 EHEARM Cc1ccccc1S(=O)(=O)[N-]C(=O)CCc1cccc(Cl)c1 ZINC000048425303 564031764 /nfs/dbraw/zinc/03/17/64/564031764.db2.gz PAHYGMXZMDXHAH-UHFFFAOYSA-N -1 0 337.828 3.926 50 30 EHEARM O=C(CCc1cccc(Cl)c1)[N-]S(=O)(=O)c1cccs1 ZINC000048448038 564031847 /nfs/dbraw/zinc/03/18/47/564031847.db2.gz JEOIKFIGNWFUNH-UHFFFAOYSA-N -1 0 329.830 3.680 50 30 EHEARM Cc1cccc2c1[N+](CCCOc1ccccc1Cl)C(=O)C2=N[O-] ZINC000343516965 564053923 /nfs/dbraw/zinc/05/39/23/564053923.db2.gz RILCQXXGYJDBPZ-UHFFFAOYSA-N -1 0 344.798 3.608 50 30 EHEARM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2O)cc1 ZINC000005906661 564056880 /nfs/dbraw/zinc/05/68/80/564056880.db2.gz UUJXOKUFERZAAK-WOJGMQOQSA-N -1 0 340.408 3.594 50 30 EHEARM COc1ccc2nc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])sc2c1 ZINC000001816433 564088699 /nfs/dbraw/zinc/08/86/99/564088699.db2.gz OKRBKYMTFOYWIV-LZYBPNLTSA-N -1 0 329.337 3.669 50 30 EHEARM CCCOc1ccccc1C=NNc1nnc2c3ccccc3nc-2[n-]1 ZINC000252623153 564122963 /nfs/dbraw/zinc/12/29/63/564122963.db2.gz OLCBXBXZPKXEKW-UHFFFAOYSA-N -1 0 346.394 3.741 50 30 EHEARM Cc1[n-]n(Cc2ccccc2)c(=O)c1N=Nc1ccc(Cl)cc1 ZINC000252624500 564123194 /nfs/dbraw/zinc/12/31/94/564123194.db2.gz POZJOAHKOCTYKB-UHFFFAOYSA-N -1 0 326.787 3.526 50 30 EHEARM Cn1c2ccccc2nc1C(C#N)=C([O-])c1cnc(-c2ccco2)s1 ZINC000171479964 564164826 /nfs/dbraw/zinc/16/48/26/564164826.db2.gz PVDRMBGTAFVCRU-NSHDSACASA-N -1 0 348.387 3.780 50 30 EHEARM N#Cc1ccc(/C=C(\Sc2ccc([N+](=O)[O-])cc2)C(=O)[O-])cc1 ZINC000033405231 1122690630 /nfs/dbraw/zinc/69/06/30/1122690630.db2.gz KGGMIXUTDBVMRM-DHDCSXOGSA-N -1 0 326.333 3.684 50 30 EHEARM O=c1[nH]c2ccccc2c([O-])c1C=Nc1cccc(C(F)(F)F)c1 ZINC000100167777 219093232 /nfs/dbraw/zinc/09/32/32/219093232.db2.gz LHVQGBJTEQEEDJ-LCYFTJDESA-N -1 0 332.281 3.836 50 30 EHEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(C)cc1 ZINC000101231769 219119386 /nfs/dbraw/zinc/11/93/86/219119386.db2.gz CRSCPJCQQBKVPF-GHNGSUTGSA-N -1 0 333.387 3.603 50 30 EHEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(C)cc1 ZINC000101231766 219119521 /nfs/dbraw/zinc/11/95/21/219119521.db2.gz CRSCPJCQQBKVPF-SELCWUDQSA-N -1 0 333.387 3.603 50 30 EHEARM C=CCOC(=O)C1[C@@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1 ZINC000002970759 209947905 /nfs/dbraw/zinc/94/79/05/209947905.db2.gz QMZNRLIEFLFCHF-YXWAVELNSA-N -1 0 336.387 3.614 50 30 EHEARM N#CC(C(=O)NC1CCCCC1)=C([O-])c1ccc(Cl)c(Cl)c1 ZINC000103503824 219308318 /nfs/dbraw/zinc/30/83/18/219308318.db2.gz OZVHCVQHJBWCQT-GFCCVEGCSA-N -1 0 339.222 3.765 50 30 EHEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000004889029 210312803 /nfs/dbraw/zinc/31/28/03/210312803.db2.gz FLFRXPOGAZGUKD-LICLKQGHSA-N -1 0 339.380 3.707 50 30 EHEARM N#Cc1nc(Cc2cccc3ccccc32)oc1NCCCC(=O)[O-] ZINC000334162423 258016078 /nfs/dbraw/zinc/01/60/78/258016078.db2.gz NRWMPJSCYPXBKK-UHFFFAOYSA-N -1 0 335.363 3.567 50 30 EHEARM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(O)cc2)c1[O-] ZINC000006221227 563561164 /nfs/dbraw/zinc/56/11/64/563561164.db2.gz OHMKYCXZOFVJIV-VIZOYTHASA-N -1 0 337.129 3.519 50 30 EHEARM CC1(C)CC(=O)C(Br)=C(Nc2ccc(C(=O)[O-])cc2)C1 ZINC000000231518 563989015 /nfs/dbraw/zinc/98/90/15/563989015.db2.gz MOIXCBLIHAHEKS-UHFFFAOYSA-N -1 0 338.201 3.792 50 30 EHEARM CCOc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)ccc1O ZINC000001261133 563382004 /nfs/dbraw/zinc/38/20/04/563382004.db2.gz SACZZWMQWVSXID-WOJGMQOQSA-N -1 0 340.408 3.594 50 30 EHEARM CCCCCCCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000003140835 564013570 /nfs/dbraw/zinc/01/35/70/564013570.db2.gz KVFLUYGWTPHMJH-UHFFFAOYSA-N -1 0 330.384 3.626 50 30 EHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccccc2CC)c1=O ZINC000102621641 564020409 /nfs/dbraw/zinc/02/04/09/564020409.db2.gz MNAQKFSUFPFVCV-UHFFFAOYSA-N -1 0 348.402 3.708 50 30 EHEARM CCC(=O)NC([N-]c1ccccc1F)(C(F)(F)F)C(F)(F)F ZINC000001856275 564088930 /nfs/dbraw/zinc/08/89/30/564088930.db2.gz UOKORTHVNULANK-UHFFFAOYSA-N -1 0 332.219 3.585 50 30 EHEARM Cc1sc(NC(=O)CCC(=O)[O-])c(C#N)c1-c1ccc(F)cc1 ZINC000017068217 564116337 /nfs/dbraw/zinc/11/63/37/564116337.db2.gz HXXKQIPJIBMBEK-UHFFFAOYSA-N -1 0 332.356 3.538 50 30 EHEARM Cc1ccc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)o1 ZINC000252626184 564123295 /nfs/dbraw/zinc/12/32/95/564123295.db2.gz QXYVOWSBHNSMAU-HOPRWRRZSA-N -1 0 342.376 3.520 50 30 EHEARM O=C([O-])c1ccc(/C=C2\Oc3c(cccc3Br)C2=O)cc1 ZINC000299738225 564150506 /nfs/dbraw/zinc/15/05/06/564150506.db2.gz KVEYZWXRIRPGQB-JYRVWZFOSA-N -1 0 345.148 3.764 50 30 EHEARM C=CCN(CC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000039137216 213232076 /nfs/dbraw/zinc/23/20/76/213232076.db2.gz NVNQGCMKCQZFSM-UHFFFAOYSA-N -1 0 337.375 3.508 50 30 EHEARM COc1ccc2nc(C)cc(C([O-])=C(C#N)c3nc(C)cs3)c2c1 ZINC000093242879 218206911 /nfs/dbraw/zinc/20/69/11/218206911.db2.gz FNSIDSXFQXQBAQ-OAHLLOKOSA-N -1 0 337.404 3.807 50 30 EHEARM Cc1cc(N=NCc2ccc([N+](=O)[O-])cc2)nc(-c2ccccc2[O-])n1 ZINC000004752008 525043685 /nfs/dbraw/zinc/04/36/85/525043685.db2.gz KYMBKWAZEOIIHI-YBFXNURJSA-N -1 0 349.350 3.512 50 30 EHEARM COc1cccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c1O ZINC000001251591 563381711 /nfs/dbraw/zinc/38/17/11/563381711.db2.gz SVWDVWLJYCTONR-LICLKQGHSA-N -1 0 332.429 3.585 50 30 EHEARM N#CC(=C([O-])C1=Cc2ccccc2OC1)c1nc2ccccc2s1 ZINC000058281891 563941540 /nfs/dbraw/zinc/94/15/40/563941540.db2.gz TUSZUTJQERQMKG-CQSZACIVSA-N -1 0 332.384 3.949 50 30 EHEARM Cc1ccoc1C(=O)C(C#N)=C([O-])c1cnc(-c2ccsc2)s1 ZINC000101093373 564018779 /nfs/dbraw/zinc/01/87/79/564018779.db2.gz IPTUDWOLHXXJQL-NSHDSACASA-N -1 0 342.401 3.978 50 30 EHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1sc2c(c1C#N)CCC2 ZINC000101122905 564019219 /nfs/dbraw/zinc/01/92/19/564019219.db2.gz PBOBPSLZANKDGF-WJDWOHSUSA-N -1 0 348.431 3.827 50 30 EHEARM O=C([N-]S(=O)(=O)Cc1ccccc1Cl)[C@H]1C[C@@H]1c1ccco1 ZINC000083791596 564063490 /nfs/dbraw/zinc/06/34/90/564063490.db2.gz LJVRVKUQGHEWKA-RYUDHWBXSA-N -1 0 339.800 3.523 50 30 EHEARM COc1ccc(-c2nc(Nc3ccc(C)cc3)[n-]c(=O)c2C#N)cc1 ZINC000075286453 564081567 /nfs/dbraw/zinc/08/15/67/564081567.db2.gz LTGXACLJVAOQSP-UHFFFAOYSA-N -1 0 332.363 3.782 50 30 EHEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2cccc(C)c2)c1O ZINC000001272939 564117913 /nfs/dbraw/zinc/11/79/13/564117913.db2.gz LRRKEPFQVURGTK-VCHYOVAHSA-N -1 0 340.408 3.513 50 30 EHEARM Cc1ccc2[nH]c(=NN=Cc3cc([N+](=O)[O-])ccc3[O-])sc2c1 ZINC000095482077 564141622 /nfs/dbraw/zinc/14/16/22/564141622.db2.gz HLSYYJRVRUKASC-PXNMLYILSA-N -1 0 328.353 3.665 50 30 EHEARM O=c1oc2ccccc2c([O-])c1C=Nc1cccc(C(F)(F)F)c1 ZINC000100408031 219098659 /nfs/dbraw/zinc/09/86/59/219098659.db2.gz UHUDDAWGOPEWQU-LCYFTJDESA-N -1 0 333.265 3.803 50 30 EHEARM CC(C)Oc1ccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000040139714 213270820 /nfs/dbraw/zinc/27/08/20/213270820.db2.gz XSLDKYSSJKLFEE-LFYBBSHMSA-N -1 0 340.375 3.833 50 30 EHEARM CC(C)(CC(=O)[O-])CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000012868877 211473964 /nfs/dbraw/zinc/47/39/64/211473964.db2.gz CHECDOHTBSDGOZ-UHFFFAOYSA-N -1 0 334.441 3.718 50 30 EHEARM N#CCc1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000012429180 211377487 /nfs/dbraw/zinc/37/74/87/211377487.db2.gz FXBHMEPXOCQONM-UHFFFAOYSA-N -1 0 341.219 3.860 50 30 EHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(OC)c2)cc1 ZINC000004889137 210312487 /nfs/dbraw/zinc/31/24/87/210312487.db2.gz GKSZGGZCSWWHQX-WOJGMQOQSA-N -1 0 340.408 3.507 50 30 EHEARM CN(C)c1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1 ZINC000001239361 563381016 /nfs/dbraw/zinc/38/10/16/563381016.db2.gz PDYBCZFHAAOLDH-LDADJPATSA-N -1 0 329.473 3.937 50 30 EHEARM CCOc1ccc(C=NNc2nnc3c4cc(C)ccc4nc-3[n-]2)cc1 ZINC000006600723 563574458 /nfs/dbraw/zinc/57/44/58/563574458.db2.gz OPOVBWZGJQPTSU-RGVLZGJSSA-N -1 0 346.394 3.659 50 30 EHEARM CO[C@@](C)(C(=O)[N-]S(=O)(=O)C=Cc1ccccc1)c1ccccc1 ZINC000069870276 563861373 /nfs/dbraw/zinc/86/13/73/563861373.db2.gz NTTUEEPVGQFRSZ-KAUXGEHWSA-N -1 0 345.420 3.505 50 30 EHEARM O=C([O-])c1ccccc1C1=C2C=CC(=O)C=C2Cc2cc(O)ccc21 ZINC000091297650 563975250 /nfs/dbraw/zinc/97/52/50/563975250.db2.gz CNSSFXZFUWLXTR-UHFFFAOYSA-N -1 0 330.339 3.514 50 30 EHEARM C[C@H](Oc1ccc2c(c1)O/C(=C\c1ccccc1Cl)C2=O)C(=O)[O-] ZINC000005243580 564001511 /nfs/dbraw/zinc/00/15/11/564001511.db2.gz IDOKVEZBMXGAPF-SYEOYNTFSA-N -1 0 344.750 3.808 50 30 EHEARM N#CC(C(=O)NC1CC1)=C([O-])c1cc2sc3ccccc3c2s1 ZINC000102389324 564019986 /nfs/dbraw/zinc/01/99/86/564019986.db2.gz JNZPXHUXDBOWSM-NSHDSACASA-N -1 0 340.429 3.717 50 30 EHEARM CC(C)CCOc1ccc(CN2c3ccccc3C(=N[O-])C2=O)cc1 ZINC000252458658 564118611 /nfs/dbraw/zinc/11/86/11/564118611.db2.gz ZTWAKSKKNSANDO-UHFFFAOYSA-N -1 0 338.407 3.837 50 30 EHEARM N#Cc1cc(Br)ccc1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000252624426 564123160 /nfs/dbraw/zinc/12/31/60/564123160.db2.gz PNTOYBMBTMHBJK-UHFFFAOYSA-N -1 0 346.140 3.685 50 30 EHEARM Cc1ccc2c(c1)C(=N[O-])C(=O)N2CCCOc1ccccc1Cl ZINC000254398464 564136409 /nfs/dbraw/zinc/13/64/09/564136409.db2.gz PBIYKWJHGAVONS-UHFFFAOYSA-N -1 0 344.798 3.642 50 30 EHEARM COc1ccc(-c2c(C#N)c(Nc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000096191595 564145916 /nfs/dbraw/zinc/14/59/16/564145916.db2.gz NZXIYRIUVQKZHJ-UHFFFAOYSA-N -1 0 342.358 3.537 50 30 EHEARM COc1ccc2c(c1)CC/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)C2=O ZINC000071803434 564175521 /nfs/dbraw/zinc/17/55/21/564175521.db2.gz JPXOFEZWCHRBAM-MDWZMJQESA-N -1 0 325.320 3.522 50 30 EHEARM N#CC(=C([O-])c1cc2cccc([N+](=O)[O-])c2[nH]1)c1nc2ccccc2o1 ZINC000054736828 214253018 /nfs/dbraw/zinc/25/30/18/214253018.db2.gz LTWTYPZJNKQNKB-NSHDSACASA-N -1 0 346.302 3.707 50 30 EHEARM Cc1ccc2nc3[n-]c(NN=Cc4cccc(Cl)c4)nnc-3c2c1 ZINC000004577824 210225434 /nfs/dbraw/zinc/22/54/34/210225434.db2.gz HBIXKCGUNZDBJF-DJKKODMXSA-N -1 0 336.786 3.914 50 30 EHEARM COc1ccc(/C(=N\[O-])c2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000100338123 219096951 /nfs/dbraw/zinc/09/69/51/219096951.db2.gz LXICDQJULNKEHC-UDWIEESQSA-N -1 0 330.693 3.989 50 30 EHEARM O=C(/C=C/c1cnn(-c2ccccc2)n1)c1cc(Cl)ccc1[O-] ZINC000004193813 210144121 /nfs/dbraw/zinc/14/41/21/210144121.db2.gz RSWQHMHJRXRBRK-VQHVLOKHSA-N -1 0 325.755 3.522 50 30 EHEARM O=C([O-])c1cccc(NN=Cc2cc(Br)cs2)c1 ZINC000003909673 210092756 /nfs/dbraw/zinc/09/27/56/210092756.db2.gz KIHWHJDXBGSYGU-MKMNVTDBSA-N -1 0 325.187 3.655 50 30 EHEARM Cc1c(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cnn1-c1ccccc1 ZINC000023609710 212384308 /nfs/dbraw/zinc/38/43/08/212384308.db2.gz FZZZQELRMHXKJI-FMIVXFBMSA-N -1 0 332.359 3.775 50 30 EHEARM N#Cc1ccc(NC(=O)CSc2ccccc2C(=O)[O-])cc1Cl ZINC000012930943 211486450 /nfs/dbraw/zinc/48/64/50/211486450.db2.gz USNJTMWOXDFCEK-UHFFFAOYSA-N -1 0 346.795 3.641 50 30 EHEARM CCC=C(C)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F ZINC000071859292 563929081 /nfs/dbraw/zinc/92/90/81/563929081.db2.gz HZLZBONCKMABEG-WTKPLQERSA-N -1 0 346.330 3.579 50 30 EHEARM Cc1cc(C([O-])=C(C#N)c2nccc3ccccc32)cc([N+](=O)[O-])c1 ZINC000408514481 563992899 /nfs/dbraw/zinc/99/28/99/563992899.db2.gz GSNZINHWSPGSNY-KRWDZBQOSA-N -1 0 331.331 3.942 50 30 EHEARM CC[C@@](C)(CC(=O)[O-])CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000007737309 564122422 /nfs/dbraw/zinc/12/24/22/564122422.db2.gz YAABZXWBKZAXGB-ADLMAVQZSA-N -1 0 348.468 3.964 50 30 EHEARM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)C[C@H](C)CC(C)C)cc1 ZINC000070029920 564173391 /nfs/dbraw/zinc/17/33/91/564173391.db2.gz NLFDWHNLSFPQCO-GFCCVEGCSA-N -1 0 325.430 3.607 50 30 EHEARM CC(C)c1ccc([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)c2cccnc2)cc1 ZINC000077940434 564176864 /nfs/dbraw/zinc/17/68/64/564176864.db2.gz QUGRMWSHRBFQFR-DLBZAZTESA-N -1 0 344.436 3.654 50 30 EHEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc2[nH]c(C3CC3)nc2c1 ZINC000828327196 1140132371 /nfs/dbraw/zinc/13/23/71/1140132371.db2.gz IKWZOQBVQYDOSA-GXDHUFHOSA-N -1 0 345.358 3.538 50 30 EHEARM CCOc1ccc2cc(C([O-])=C(C#N)C(=O)c3ccoc3C)[nH]c2c1 ZINC000103503113 219308118 /nfs/dbraw/zinc/30/81/18/219308118.db2.gz SBURWYVZPZLTIO-HNNXBMFYSA-N -1 0 336.347 3.673 50 30 EHEARM Cc1occc1C([O-])=C(C#N)C(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1 ZINC000103726846 219321938 /nfs/dbraw/zinc/32/19/38/219321938.db2.gz LYAHCMDRVBNGPO-OAGGEKHMSA-N -1 0 327.767 3.937 50 30 EHEARM Cc1cc([O-])c(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(=O)o1 ZINC000006542608 210650376 /nfs/dbraw/zinc/65/03/76/210650376.db2.gz IQKLEZJTNAUZKD-HWKANZROSA-N -1 0 325.147 3.857 50 30 EHEARM N#CCCn1cc([C@@H](CC(=O)c2ccccc2)C(=O)[O-])c2ccccc21 ZINC000002488936 258049672 /nfs/dbraw/zinc/04/96/72/258049672.db2.gz JMMMQDNHDGCQDG-QGZVFWFLSA-N -1 0 346.386 3.996 50 30 EHEARM Cc1ccc(S(=O)(=O)[N-]c2cccc(OCCCC#N)c2)s1 ZINC000055640036 525615840 /nfs/dbraw/zinc/61/58/40/525615840.db2.gz ZOEDOLOGCQFZRX-UHFFFAOYSA-N -1 0 336.438 3.540 50 30 EHEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)c1OC ZINC000001241090 563381037 /nfs/dbraw/zinc/38/10/37/563381037.db2.gz IBHRRZQEQACVTP-WOJGMQOQSA-N -1 0 340.408 3.507 50 30 EHEARM O=C([O-])c1ccc(C(=O)/C=C/c2cnc(-c3ccccc3)nc2)s1 ZINC000048333175 564031133 /nfs/dbraw/zinc/03/11/33/564031133.db2.gz XNKIFUZXHHCKFC-VOTSOKGWSA-N -1 0 336.372 3.799 50 30 EHEARM N#CC(=C([O-])c1coc(Br)c1)c1nc2ccccc2o1 ZINC000073977003 564068161 /nfs/dbraw/zinc/06/81/61/564068161.db2.gz XDUZPYJNNMXNCJ-SECBINFHSA-N -1 0 331.125 3.673 50 30 EHEARM Cc1cc(C([O-])=C(C#N)c2nc(-c3c(F)cccc3F)cs2)no1 ZINC000075128409 564080473 /nfs/dbraw/zinc/08/04/73/564080473.db2.gz GDPACDRRGXPHPF-VIFPVBQESA-N -1 0 345.330 3.875 50 30 EHEARM COc1ccc(-c2cc(-c3ccsc3)c(C#N)c(=O)[n-]2)cc1OC ZINC000013920404 564112124 /nfs/dbraw/zinc/11/21/24/564112124.db2.gz HRCQOTHCEQPVQO-UHFFFAOYSA-N -1 0 338.388 3.659 50 30 EHEARM CCc1n[n-]c(=S)n1N=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000252621988 564122872 /nfs/dbraw/zinc/12/28/72/564122872.db2.gz NLYFRXIWCBQJDO-UHFFFAOYSA-N -1 0 343.368 3.553 50 30 EHEARM C=CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1ccccc1 ZINC000101247402 219119405 /nfs/dbraw/zinc/11/94/05/219119405.db2.gz SKRLYVQSBRBNRS-SELCWUDQSA-N -1 0 333.387 3.603 50 30 EHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2cccc(CC)c2)c1=O ZINC000012414621 211373490 /nfs/dbraw/zinc/37/34/90/211373490.db2.gz YXDFJWPCQNHKAS-UHFFFAOYSA-N -1 0 348.402 3.708 50 30 EHEARM CCOC(=O)C1=C([O-])c2ccccc2C(=O)C1=Cc1ccc(F)cc1 ZINC000004827515 210289011 /nfs/dbraw/zinc/28/90/11/210289011.db2.gz IBVPVDKKUFVJFP-WJDWOHSUSA-N -1 0 338.334 3.938 50 30 EHEARM C[C@@H](C(=O)[N-]S(=O)(=O)Cc1ccccc1Cl)c1cccs1 ZINC000083791677 526235484 /nfs/dbraw/zinc/23/54/84/526235484.db2.gz XLDFSFZXSYSXKQ-SNVBAGLBSA-N -1 0 343.857 3.992 50 30 EHEARM Cc1c2cccc(C)c2oc1C([O-])=C(C#N)c1nnc2n1CCCCC2 ZINC000058267277 563941259 /nfs/dbraw/zinc/94/12/59/563941259.db2.gz INZRUZUGYPIKRY-OAHLLOKOSA-N -1 0 348.406 3.858 50 30 EHEARM Cc1occc1C([O-])=C(C#N)C(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1 ZINC000248021513 563995052 /nfs/dbraw/zinc/99/50/52/563995052.db2.gz LYAHCMDRVBNGPO-XHSDSOJGSA-N -1 0 327.767 3.937 50 30 EHEARM O=S(=O)(Cc1ccccc1)NN=C1CCC(c2ccccc2)CC1 ZINC000063427391 563997553 /nfs/dbraw/zinc/99/75/53/563997553.db2.gz DKWJHOKCCDFGIN-UHFFFAOYSA-N -1 0 342.464 3.820 50 30 EHEARM Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000000547028 564022723 /nfs/dbraw/zinc/02/27/23/564022723.db2.gz HXEWCWNSXWPSNH-UFWORHAWSA-N -1 0 348.189 3.600 50 30 EHEARM O=C1C(=N[O-])c2ccccc2[N+]1CCCOc1ccc2ccccc2c1 ZINC000343516937 564053920 /nfs/dbraw/zinc/05/39/20/564053920.db2.gz LFSVFBVJFVDRSB-UHFFFAOYSA-N -1 0 346.386 3.799 50 30 EHEARM O=C([O-])CCCOc1ccc(C(=O)/C=C/c2ccccc2F)cc1 ZINC000013357199 564134030 /nfs/dbraw/zinc/13/40/30/564134030.db2.gz WTELNXXZUQLKID-FMIVXFBMSA-N -1 0 328.339 3.965 50 30 EHEARM CC(C)Oc1ncccc1C([O-])=C(C#N)c1ccc(C(F)(F)F)cn1 ZINC000225469913 564135025 /nfs/dbraw/zinc/13/50/25/564135025.db2.gz RIYQBAAGDNBZHR-ZDUSSCGKSA-N -1 0 349.312 3.773 50 30 EHEARM Cc1c2cc(C(=O)/C=C\c3cccc(O)c3)cnc2sc1C(=O)[O-] ZINC000097112648 958345284 /nfs/dbraw/zinc/34/52/84/958345284.db2.gz QMUHZQQJVQHGBQ-WAYWQWQTSA-N -1 0 339.372 3.905 50 30 EHEARM C[C@@H](Oc1ccc(C(=O)/C=C\c2cc(F)ccc2F)cc1)C(=O)[O-] ZINC000097152231 1039756001 /nfs/dbraw/zinc/75/60/01/1039756001.db2.gz YRCNKADRTUERBQ-KSHIFHCESA-N -1 0 332.302 3.713 50 30 EHEARM CC1=CC(=O)C(=C([O-])C=Cc2sc3ccccc3c2Cl)C(=O)O1 ZINC000105328959 1139324687 /nfs/dbraw/zinc/32/46/87/1139324687.db2.gz UBOCCRWZXWRJFJ-XHPSBEMXSA-N -1 0 346.791 3.783 50 30 EHEARM N#CC(C(=O)NCc1ccccc1)=C([O-])c1cc(Cl)cc(Cl)c1 ZINC000103503519 219308490 /nfs/dbraw/zinc/30/84/90/219308490.db2.gz WIBCAWVTQHAYJA-HNNXBMFYSA-N -1 0 347.201 3.632 50 30 EHEARM C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002243682 209834525 /nfs/dbraw/zinc/83/45/25/209834525.db2.gz YVBLQCANYSFEBN-SFHVURJKSA-N -1 0 337.375 3.554 50 30 EHEARM Cc1cccc(N=NC(C(=O)C(F)(F)F)=C([O-])c2cccs2)c1 ZINC000002141756 209823616 /nfs/dbraw/zinc/82/36/16/209823616.db2.gz YNUQHMHMYSUKFL-NDENLUEZSA-N -1 0 340.326 3.839 50 30 in-vitro EHEARM C=C(C)Cc1c(C)[n-]n(C(=O)c2c(Cl)cccc2Cl)c1=O ZINC000000089873 209412285 /nfs/dbraw/zinc/41/22/85/209412285.db2.gz BNDJUPNWHPPKTD-JTQLQIEISA-N -1 0 325.195 3.934 50 30 EHEARM Cc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)o1 ZINC000005007241 210359035 /nfs/dbraw/zinc/35/90/35/210359035.db2.gz HVVNXLQDWSWMIJ-DNSBCFGZSA-N -1 0 342.376 3.520 50 30 EHEARM C[C@H](OCC1CC1)C(=O)C(C#N)=C([O-])c1c[nH]c2cc(Cl)ccc21 ZINC000102358046 525901584 /nfs/dbraw/zinc/90/15/84/525901584.db2.gz KQMIKGNLHDZPFM-HZMBPMFUSA-N -1 0 344.798 3.528 50 30 EHEARM O=C(CCc1ccc2[nH]ccc2c1)[N-]S(=O)(=O)CC1CCCC1 ZINC000096493304 527164349 /nfs/dbraw/zinc/16/43/49/527164349.db2.gz ANJYAVLCZWXDCO-UHFFFAOYSA-N -1 0 334.441 3.577 50 30 EHEARM CCC(=O)[N-]S(=O)(=O)c1cccnc1Nc1ccccc1Cl ZINC000000481365 563336492 /nfs/dbraw/zinc/33/64/92/563336492.db2.gz DWXRWAATSKQWRJ-UHFFFAOYSA-N -1 0 339.804 3.534 50 30 EHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(OC)cc2)cc1 ZINC000001306204 563383155 /nfs/dbraw/zinc/38/31/55/563383155.db2.gz DRVVCGNBZDZICF-WOJGMQOQSA-N -1 0 340.408 3.507 50 30 EHEARM CC(=O)Nc1ccc(F)c(C([O-])=C(C#N)c2ccc3ccccc3n2)c1 ZINC000058192165 563939343 /nfs/dbraw/zinc/93/93/43/563939343.db2.gz YHPGRBQQBKSLBK-MRXNPFEDSA-N -1 0 347.349 3.822 50 30 EHEARM CCN(CC)C(=O)C(C#N)=C([O-])c1cc2c(s1)CCCCCC2 ZINC000102389384 564019990 /nfs/dbraw/zinc/01/99/90/564019990.db2.gz VSCVPHATQCPIKP-CQSZACIVSA-N -1 0 332.469 3.598 50 30 EHEARM N#Cc1c(NC(=O)CC2(C(=O)[O-])CCCC2)sc2c1CCCCC2 ZINC000016482422 564087877 /nfs/dbraw/zinc/08/78/77/564087877.db2.gz VCTZWQFQQRSIIC-UHFFFAOYSA-N -1 0 346.452 3.862 50 30 EHEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccccc1F ZINC000005911688 564093383 /nfs/dbraw/zinc/09/33/83/564093383.db2.gz IVGYOFIRZGALON-VCHYOVAHSA-N -1 0 328.372 3.638 50 30 EHEARM CCc1c(C)sc(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])c1C#N ZINC000017072122 564116342 /nfs/dbraw/zinc/11/63/42/564116342.db2.gz YRYBEXKJAXBLMH-KBPBESRZSA-N -1 0 346.452 3.876 50 30 EHEARM CCCCOc1ccccc1C=Nn1c(=S)[n-]nc1C(F)(F)F ZINC000252477671 564119090 /nfs/dbraw/zinc/11/90/90/564119090.db2.gz STAPSVSPCYYWST-UHFFFAOYSA-N -1 0 344.362 3.647 50 30 EHEARM CN1C(=O)/C(=C/c2cccs2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000252594649 564121070 /nfs/dbraw/zinc/12/10/70/564121070.db2.gz BUFZTYNSBSPLTI-SQQAOHKXSA-N -1 0 344.417 3.680 50 30 EHEARM N#CC(C(=O)NC1CCCCC1)=C([O-])c1cncc(-c2ccccc2)c1 ZINC000124528566 564138216 /nfs/dbraw/zinc/13/82/16/564138216.db2.gz HNGKMZOCWWLARH-IBGZPJMESA-N -1 0 347.418 3.520 50 30 EHEARM N#CC(=C([O-])c1cccc(F)n1)c1nc2cc(Cl)ccc2s1 ZINC000096013401 564144792 /nfs/dbraw/zinc/14/47/92/564144792.db2.gz NOGYCICXUSLIEI-SECBINFHSA-N -1 0 331.759 3.974 50 30 EHEARM N#Cc1cccc([N-]S(=O)(=O)c2cccc(Cl)c2Cl)c1 ZINC000002662247 564152080 /nfs/dbraw/zinc/15/20/80/564152080.db2.gz VUJNOJUCXDCTGH-UHFFFAOYSA-N -1 0 327.192 3.666 50 30 EHEARM CC(C)(C)c1ccc(OCCN2c3ccccc3C(=N[O-])C2=O)cc1 ZINC000254397493 1039535762 /nfs/dbraw/zinc/53/57/62/1039535762.db2.gz FSOVNBPHNUPVJB-UHFFFAOYSA-N -1 0 338.407 3.588 50 30 EHEARM COc1cc(/C=C2/CSc3ccccc3C2=O)cc([N+](=O)[O-])c1[O-] ZINC000097993458 219066818 /nfs/dbraw/zinc/06/68/18/219066818.db2.gz BZIJOQYLHQBHKO-WDZFZDKYSA-N -1 0 343.360 3.681 50 30 EHEARM CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CCC(=O)[O-])sc2C1 ZINC000004646578 210236415 /nfs/dbraw/zinc/23/64/15/210236415.db2.gz FGHXNFBPYOOMGF-NSHDSACASA-N -1 0 348.468 3.964 50 30 EHEARM N#CC(C(=O)c1ccc(Br)cc1)=C([O-])c1cccs1 ZINC000103259732 219278088 /nfs/dbraw/zinc/27/80/88/219278088.db2.gz MXOQOHPETJWTAD-LLVKDONJSA-N -1 0 334.194 3.716 50 30 EHEARM N#CC(C(=O)NCc1ccccc1)=C([O-])c1cc(Cl)cc(Cl)c1 ZINC000103503522 219308169 /nfs/dbraw/zinc/30/81/69/219308169.db2.gz WIBCAWVTQHAYJA-OAHLLOKOSA-N -1 0 347.201 3.632 50 30 EHEARM O=C([O-])c1ccc(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000000062174 209396307 /nfs/dbraw/zinc/39/63/07/209396307.db2.gz RSHBXKMQUGKPJN-LZYBPNLTSA-N -1 0 349.140 3.806 50 30 EHEARM CCCCCOc1ccc(CN2c3ccccc3/C(=N/[O-])C2=O)cc1 ZINC000039853875 520254220 /nfs/dbraw/zinc/25/42/20/520254220.db2.gz GUJYFBIUCGCGSK-VZCXRCSSSA-N -1 0 338.407 3.981 50 30 EHEARM COc1ccc(C(=O)/C=C\c2ccccc2)cc1CSCC(=O)[O-] ZINC000096891485 523544367 /nfs/dbraw/zinc/54/43/67/523544367.db2.gz LSFFIQYNPZCMSS-CLFYSBASSA-N -1 0 342.416 3.909 50 30 EHEARM Cc1c(C(=O)/C=C/c2ccc([O-])c([N+](=O)[O-])c2)cnn1-c1ccccc1 ZINC000023609848 525553434 /nfs/dbraw/zinc/55/34/34/525553434.db2.gz LQMRCKOVFFJZBS-VQHVLOKHSA-N -1 0 349.346 3.691 50 30 EHEARM Cc1ccc(/N=C2/S[C@H](CC(=O)[O-])C(=O)N2C2CCCCC2)cc1 ZINC000018097364 563848621 /nfs/dbraw/zinc/84/86/21/563848621.db2.gz LSOXDQJUHUWWCK-AMGRQBIBSA-N -1 0 346.452 3.734 50 30 EHEARM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)Cc2cccc(F)c2)s1 ZINC000058311259 563942312 /nfs/dbraw/zinc/94/23/12/563942312.db2.gz MHFAUPQBFLCOGX-JTQLQIEISA-N -1 0 341.429 3.720 50 30 EHEARM Cc1ccc2c(C(=O)C(C#N)=C([O-])c3cccc(CC#N)c3)c[nH]c2c1 ZINC000100871457 564016984 /nfs/dbraw/zinc/01/69/84/564016984.db2.gz HIKMRNRCKKUVLP-QGZVFWFLSA-N -1 0 341.370 3.748 50 30 EHEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2cccc(OC(F)F)c2)s1 ZINC000100871553 564016995 /nfs/dbraw/zinc/01/69/95/564016995.db2.gz UBIXVSAWHLBVIQ-GFCCVEGCSA-N -1 0 335.331 3.863 50 30 EHEARM Cc1[nH]c2ccccc2c1C(=O)C(C#N)=C([O-])c1ccc2c(c1)COC2 ZINC000104078607 564023719 /nfs/dbraw/zinc/02/37/19/564023719.db2.gz CFAZMBSQMZETRZ-QGZVFWFLSA-N -1 0 344.370 3.712 50 30 EHEARM Cc1ccc2c(c1)C(=N[O-])C(=O)[N+]2CCCOc1ccccc1Cl ZINC000343516871 564053946 /nfs/dbraw/zinc/05/39/46/564053946.db2.gz DJZRZOJBUMSSLB-UHFFFAOYSA-N -1 0 344.798 3.608 50 30 EHEARM O=C(CCc1ccc2[nH]ccc2c1)[N-]S(=O)(=O)c1ccsc1 ZINC000095463447 564140913 /nfs/dbraw/zinc/14/09/13/564140913.db2.gz IYAJFHJXCCMUKY-UHFFFAOYSA-N -1 0 334.422 3.507 50 30 EHEARM N#CC(=C([O-])c1cccc(F)n1)c1nc2cc(Cl)ccc2s1 ZINC000096013402 564144811 /nfs/dbraw/zinc/14/48/11/564144811.db2.gz NOGYCICXUSLIEI-VIFPVBQESA-N -1 0 331.759 3.974 50 30 EHEARM CCOc1ccc(/C=C/C(=O)c2c([O-])c3ccccc3oc2=O)cc1 ZINC000008672291 564166256 /nfs/dbraw/zinc/16/62/56/564166256.db2.gz WUAQJKALBIHCHM-FMIVXFBMSA-N -1 0 336.343 3.793 50 30 biogenic EHEARM CCOC(=O)Nc1cccc(C([O-])=C(C#N)c2nc(C)cs2)c1 ZINC000041518591 564174010 /nfs/dbraw/zinc/17/40/10/564174010.db2.gz QWLYLWVYMGAYIW-CYBMUJFWSA-N -1 0 329.381 3.510 50 30 EHEARM CC(C)c1ccc([C@H]2C[C@@H]2C(=O)[N-]S(=O)(=O)c2cccnc2)cc1 ZINC000077940433 564176856 /nfs/dbraw/zinc/17/68/56/564176856.db2.gz QUGRMWSHRBFQFR-SJORKVTESA-N -1 0 344.436 3.654 50 30 EHEARM O=C([O-])c1ccccc1CN=Nc1ncc(C(F)(F)F)cc1Cl ZINC000254488842 961320845 /nfs/dbraw/zinc/32/08/45/961320845.db2.gz LETQKYLIAHMXMI-UHFFFAOYSA-N -1 0 343.692 3.898 50 30 EHEARM COc1ccc(-c2csc(C(C#N)=C([O-])c3cc(C)no3)n2)cc1 ZINC000058311980 214541900 /nfs/dbraw/zinc/54/19/00/214541900.db2.gz GMDSSRWOPUPEPB-ZDUSSCGKSA-N -1 0 339.376 3.605 50 30 EHEARM Cc1[n-]n(Cc2ccccc2)c(=O)c1N=Nc1ccccc1Cl ZINC000102495025 219207636 /nfs/dbraw/zinc/20/76/36/219207636.db2.gz PUGVRTKXQJVEBZ-CAPFRKAQSA-N -1 0 326.787 3.526 50 30 EHEARM CCOc1ccc2cc(C(=O)C(C#N)=C([O-])c3ccsc3)[nH]c2c1 ZINC000103503204 219308022 /nfs/dbraw/zinc/30/80/22/219308022.db2.gz OJMBMUSSGHRXBG-AWEZNQCLSA-N -1 0 338.388 3.833 50 30 EHEARM CCCCCCCCCNC(=O)Cc1c([O-])c2ccccc2[nH]c1=O ZINC000002288903 258049420 /nfs/dbraw/zinc/04/94/20/258049420.db2.gz AOVAUQVPMYFTOT-UHFFFAOYSA-N -1 0 344.455 3.643 50 30 EHEARM Cc1csc(C(C#N)=C([O-])c2cnn(-c3ccccc3Cl)c2)n1 ZINC000050205004 526427709 /nfs/dbraw/zinc/42/77/09/526427709.db2.gz YDJHTLHJDRGNNU-GFCCVEGCSA-N -1 0 342.811 3.781 50 30 EHEARM CCc1ccc2nc3[n-]c(NN=Cc4ccc(C)cc4)nnc-3c2c1 ZINC000005471586 563533952 /nfs/dbraw/zinc/53/39/52/563533952.db2.gz IJNDMGGFIKUZDM-RGVLZGJSSA-N -1 0 330.395 3.823 50 30 EHEARM Cc1cc(F)c(S(=O)(=O)[N-]C(=O)CCc2ccsc2)cc1F ZINC000096474031 563954745 /nfs/dbraw/zinc/95/47/45/563954745.db2.gz IWSLUDCLAOZVDG-UHFFFAOYSA-N -1 0 345.392 3.613 50 30 EHEARM Cc1ncsc1C([O-])=C(C#N)C(=O)c1c[nH]c2cc(Cl)ccc21 ZINC000101373015 564019400 /nfs/dbraw/zinc/01/94/00/564019400.db2.gz ZAEPWLNTIKRVKJ-NSHDSACASA-N -1 0 343.795 3.792 50 30 EHEARM Cc1sc(NC(=O)C[C@@](C)(C(=O)[O-])c2ccccc2)c(C#N)c1C ZINC000014168540 564091074 /nfs/dbraw/zinc/09/10/74/564091074.db2.gz VNGLEXWDRWHMGV-GOSISDBHSA-N -1 0 342.420 3.608 50 30 EHEARM O=[N+]([O-])c1cccc(C=Nn2c(-c3ccccc3F)n[n-]c2=S)c1 ZINC000005998627 564113010 /nfs/dbraw/zinc/11/30/10/564113010.db2.gz YCAWBKRIUWEUJR-RQZCQDPDSA-N -1 0 343.343 3.537 50 30 EHEARM CC(=O)Nc1cc(C([O-])=C(C#N)c2nc(C(C)C)cs2)ccc1F ZINC000076094870 564115740 /nfs/dbraw/zinc/11/57/40/564115740.db2.gz KZFMNPCNSOYVGG-GFCCVEGCSA-N -1 0 345.399 3.854 50 30 EHEARM N#Cc1c(N=Cc2ccc(OCC(=O)[O-])cc2)sc2c1CCCC2 ZINC000252623058 564122902 /nfs/dbraw/zinc/12/29/02/564122902.db2.gz OJCDIRUBWPUNJA-UHFFFAOYSA-N -1 0 340.404 3.713 50 30 EHEARM C[C@@H](C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1 ZINC000002311181 564132200 /nfs/dbraw/zinc/13/22/00/564132200.db2.gz SUAUDWRFVCXSIC-QMMMGPOBSA-N -1 0 331.231 3.739 50 30 EHEARM N#CC(=C([O-])c1ccc2nsnc2c1)c1nc2ccccc2s1 ZINC000390834011 564138845 /nfs/dbraw/zinc/13/88/45/564138845.db2.gz QHRUXSBQSIIEBD-SNVBAGLBSA-N -1 0 336.401 3.791 50 30 EHEARM Cc1cccc2c1nc1[n-]c(NN=Cc3c[nH]c4ccccc34)nnc2-1 ZINC000096505632 1023862052 /nfs/dbraw/zinc/86/20/52/1023862052.db2.gz BTOLSTRXVLRDER-FBHDLOMBSA-N -1 0 341.378 3.742 50 30 EHEARM Cc1ccc(S(=O)(=O)[N-]C(=O)CC=Cc2ccc(F)cc2)s1 ZINC000084205651 1031395212 /nfs/dbraw/zinc/39/52/12/1031395212.db2.gz NMXOJTNPLNWDNJ-NSCUHMNNSA-N -1 0 339.413 3.944 50 30 EHEARM CCCCCC(CCCCC)=N/N=C1\NC(=O)[C@@H](CC(=O)[O-])S1 ZINC000004189864 210142667 /nfs/dbraw/zinc/14/26/67/210142667.db2.gz UQBIGGSCAZODRH-CYBMUJFWSA-N -1 0 341.477 3.565 50 30 EHEARM CCOc1ccc(S(=O)(=O)[N-]C(=O)C[C@H](C)CC(C)C)cc1 ZINC000070029543 215665544 /nfs/dbraw/zinc/66/55/44/215665544.db2.gz LGLXTVOPQIEOBF-CYBMUJFWSA-N -1 0 327.446 3.803 50 30 EHEARM Cc1c(/C=C(/CC(=O)[O-])c2nc3ccccc3s2)cc(C#N)n1C ZINC000035153419 213010632 /nfs/dbraw/zinc/01/06/32/213010632.db2.gz AJZNOTFJYAIKEQ-QPEQYQDCSA-N -1 0 337.404 3.830 50 30 EHEARM N#Cc1c2[nH]c(=O)cc([O-])c2sc1SCc1ccccc1F ZINC000004945399 210336202 /nfs/dbraw/zinc/33/62/02/210336202.db2.gz ROPZYBGJHFHCJR-UHFFFAOYSA-N -1 0 332.381 3.598 50 30 EHEARM CC(=O)c1cccc(S(=O)(=O)[N-]C(=O)CCCc2ccccc2)c1 ZINC000048560894 518459224 /nfs/dbraw/zinc/45/92/24/518459224.db2.gz MICPQQGRKFULEE-UHFFFAOYSA-N -1 0 345.420 3.557 50 30 EHEARM COc1cc(Br)cc(/C=N/c2ccc(N(C)C)cc2)c1O ZINC000001028010 563369356 /nfs/dbraw/zinc/36/93/56/563369356.db2.gz LXYOCRABGCJRMV-VCHYOVAHSA-N -1 0 349.228 3.980 50 30 EHEARM CCOc1cc(C=Nn2c(=S)[n-]nc2C2CCCCC2)ccc1O ZINC000001300300 563382752 /nfs/dbraw/zinc/38/27/52/563382752.db2.gz DAIHDCGFPBGYBK-WOJGMQOQSA-N -1 0 346.456 3.975 50 30 EHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1OC ZINC000001308334 563383125 /nfs/dbraw/zinc/38/31/25/563383125.db2.gz DQZNQMXVSLTZME-WOJGMQOQSA-N -1 0 340.408 3.507 50 30 EHEARM COc1csc(C([O-])=C(C#N)c2nc3ccccc3n2C(F)F)c1 ZINC000177605183 563916577 /nfs/dbraw/zinc/91/65/77/563916577.db2.gz QRAMRUDODRZNCL-JTQLQIEISA-N -1 0 347.346 3.992 50 30 EHEARM CN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000100259470 563991972 /nfs/dbraw/zinc/99/19/72/563991972.db2.gz PJPDCTXMIDGSLD-IDTYTIONSA-N -1 0 345.757 3.531 50 30 EHEARM N#Cc1ccccc1S(=O)(=O)[N-]c1cccc(OC2CCCC2)c1 ZINC000028260101 564010376 /nfs/dbraw/zinc/01/03/76/564010376.db2.gz UDNRNBSTPFNSQJ-UHFFFAOYSA-N -1 0 342.420 3.680 50 30 EHEARM Cc1ncsc1C([O-])=C(C#N)C(=O)c1c[nH]c2cc(Cl)ccc21 ZINC000101373018 564019401 /nfs/dbraw/zinc/01/94/01/564019401.db2.gz ZAEPWLNTIKRVKJ-LLVKDONJSA-N -1 0 343.795 3.792 50 30 EHEARM O=S(=O)(Nc1ccc(C#Cc2ccccc2)cc1)c1ccccc1 ZINC000001384309 564074665 /nfs/dbraw/zinc/07/46/65/564074665.db2.gz WHSZDJUYPVZWKM-UHFFFAOYSA-N -1 0 333.412 3.887 50 30 EHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2OC)cc1 ZINC000005910704 564093347 /nfs/dbraw/zinc/09/33/47/564093347.db2.gz RYBLJGXTIOFIGY-WOJGMQOQSA-N -1 0 340.408 3.507 50 30 EHEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1cccc(F)c1 ZINC000005911685 564093375 /nfs/dbraw/zinc/09/33/75/564093375.db2.gz PQECEHDCCFHKSC-VCHYOVAHSA-N -1 0 328.372 3.638 50 30 EHEARM N#CC(C(=O)NC1CCCCC1)=C([O-])c1cncc(-c2ccccc2)c1 ZINC000124528369 564138193 /nfs/dbraw/zinc/13/81/93/564138193.db2.gz HNGKMZOCWWLARH-LJQANCHMSA-N -1 0 347.418 3.520 50 30 EHEARM CC(C)Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1 ZINC000002498107 564149906 /nfs/dbraw/zinc/14/99/06/564149906.db2.gz ZRTRXRDRAVYFEH-UHFFFAOYSA-N -1 0 329.425 3.937 50 30 aggregator EHEARM [O-]/C(=N/Cc1cn2ccsc2n1)[C@@H]1C[C@]12CCOc1ccccc12 ZINC000329738333 1040662200 /nfs/dbraw/zinc/66/22/00/1040662200.db2.gz UFTVDLYBVUNOPD-KSSFIOAISA-N -1 0 339.420 3.593 50 30 EHEARM CN1C(=O)/C(=C/c2ccccc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100311309 219096626 /nfs/dbraw/zinc/09/66/26/219096626.db2.gz WPSYWHOQIUGUSM-QYYFVPBESA-N -1 0 338.388 3.619 50 30 EHEARM C=CCc1cccc2cc(-c3nc4cc(C(=O)[O-])ccc4[nH]3)c(=O)oc21 ZINC000004370968 210181788 /nfs/dbraw/zinc/18/17/88/210181788.db2.gz XAKLSERHEMIAGM-UHFFFAOYSA-N -1 0 346.342 3.763 50 30 EHEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccccc1C(F)(F)F ZINC000102964580 219244159 /nfs/dbraw/zinc/24/41/59/219244159.db2.gz XJSPDSZRRURSHT-PKNBQFBNSA-N -1 0 333.265 3.803 50 30 EHEARM Cc1cccc2c1N(CCCOc1ccccc1Cl)C(=O)/C2=N\[O-] ZINC000039853994 213244033 /nfs/dbraw/zinc/24/40/33/213244033.db2.gz XXSRXKDMUATETN-SILNSSARSA-N -1 0 344.798 3.642 50 30 EHEARM COc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1OC ZINC000000058799 209394832 /nfs/dbraw/zinc/39/48/32/209394832.db2.gz JANYBLYGDDXAEM-CAOOACKPSA-N -1 0 336.731 3.722 50 30 EHEARM N#C[C@H](NC(=O)c1ccc2[n-]c(=S)oc2c1)c1ccccc1F ZINC000081342590 217385573 /nfs/dbraw/zinc/38/55/73/217385573.db2.gz WVCYBAAOMBMJDT-ZDUSSCGKSA-N -1 0 327.340 3.624 50 30 EHEARM COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(=O)[n-]2)cc1OC ZINC000012461943 211388961 /nfs/dbraw/zinc/38/89/61/211388961.db2.gz QXOQWTXWEZIZOZ-UHFFFAOYSA-N -1 0 346.386 3.906 50 30 biogenic,in-vitro EHEARM C=CCOc1ccc(CNc2cccc(C(=O)[O-])c2)cc1OCC ZINC000002862326 258046907 /nfs/dbraw/zinc/04/69/07/258046907.db2.gz WIDJAQYSZQWTAK-UHFFFAOYSA-N -1 0 327.380 3.960 50 30 EHEARM N#CC(=C([O-])C(=O)Nc1ccccc1)c1c(Cl)cccc1Cl ZINC000001613709 563396487 /nfs/dbraw/zinc/39/64/87/563396487.db2.gz BPMDKBZLZRMCEB-LLVKDONJSA-N -1 0 333.174 3.808 50 30 EHEARM COC(=O)c1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1 ZINC000005910223 563553944 /nfs/dbraw/zinc/55/39/44/563553944.db2.gz GWLMRJCFWZIOJC-WOJGMQOQSA-N -1 0 344.440 3.657 50 30 EHEARM CCC(=NNc1nnc2c3ccccc3nc-2[n-]1)c1ccc(OC)cc1 ZINC000006190944 563561028 /nfs/dbraw/zinc/56/10/28/563561028.db2.gz AUDPRUFBXWLHAY-JCMHNJIXSA-N -1 0 346.394 3.741 50 30 EHEARM Cc1ccc(-c2cc(-c3ccc([O-])c(Cl)c3)c(C#N)c(N)n2)nc1 ZINC000071405838 563933892 /nfs/dbraw/zinc/93/38/92/563933892.db2.gz XKHUPQLNFPIMRY-UHFFFAOYSA-N -1 0 336.782 3.932 50 30 EHEARM C=CCOc1ccc(-n2c(C)cc(C=C3NC(=O)[N-]C3=O)c2C)cc1 ZINC000033441724 563992125 /nfs/dbraw/zinc/99/21/25/563992125.db2.gz PISARRQRCZZTTC-GZTJUZNOSA-N -1 0 337.379 3.680 50 30 EHEARM O=C([N-]S(=O)(=O)Cc1ccccc1Cl)[C@H]1C[C@H]1c1ccco1 ZINC000083791600 564063464 /nfs/dbraw/zinc/06/34/64/564063464.db2.gz LJVRVKUQGHEWKA-NEPJUHHUSA-N -1 0 339.800 3.523 50 30 EHEARM C=CCn1c(=O)c2c(-c3ccc(OC)cc3)csc2[n-]c1=S ZINC000000137214 564074491 /nfs/dbraw/zinc/07/44/91/564074491.db2.gz UHWZIWBLIDSJDF-UHFFFAOYSA-N -1 0 330.434 3.982 50 30 EHEARM C=CCOc1c(Br)cc(/C=C/C(=O)[O-])cc1OCC ZINC000006207237 564082941 /nfs/dbraw/zinc/08/29/41/564082941.db2.gz PKMIERWGTBJHJG-AATRIKPKSA-N -1 0 327.174 3.510 50 30 EHEARM N#Cc1c(=O)[n-]c(SCCOc2ccccc2)nc1-c1ccccc1 ZINC000007995165 564162025 /nfs/dbraw/zinc/16/20/25/564162025.db2.gz GHUXXGVRVAFXBW-UHFFFAOYSA-N -1 0 349.415 3.892 50 30 EHEARM N#Cc1cccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)c1 ZINC000008710366 564166599 /nfs/dbraw/zinc/16/65/99/564166599.db2.gz OBBKWHFYLMGHGQ-UHFFFAOYSA-N -1 0 333.221 3.727 50 30 EHEARM C[C@@H](c1ccccc1)S(=O)(=O)[N-]C(=O)[C@@H]1CSc2ccccc21 ZINC000077880773 564176889 /nfs/dbraw/zinc/17/68/89/564176889.db2.gz DDWVCRZUAMSZKS-SWLSCSKDSA-N -1 0 347.461 3.923 50 30 EHEARM CCOc1ccc(C(=O)/C=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)cc1 ZINC000035601155 213041746 /nfs/dbraw/zinc/04/17/46/213041746.db2.gz AWJHYOGPTCHBKW-RUDMXATFSA-N -1 0 343.335 3.604 50 30 EHEARM Cc1ccccc1S(=O)(=O)[N-]C(=O)C1(c2ccccc2)CCC1 ZINC000048425168 213938838 /nfs/dbraw/zinc/93/88/38/213938838.db2.gz IMLJWJAZINZUTK-UHFFFAOYSA-N -1 0 329.421 3.762 50 30 EHEARM N#Cc1c2[nH]c(=O)cc([O-])c2sc1SCc1cccc(F)c1 ZINC000004945400 210336659 /nfs/dbraw/zinc/33/66/59/210336659.db2.gz BZDPPFBNPGXNOF-UHFFFAOYSA-N -1 0 332.381 3.598 50 30 EHEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(F)c2)cc1 ZINC000001242937 563381032 /nfs/dbraw/zinc/38/10/32/563381032.db2.gz PSHWKEUYQAGHGE-VCHYOVAHSA-N -1 0 328.372 3.638 50 30 EHEARM Cc1nc2ccc(N=Nc3c(C)[n-]n(-c4ccccc4)c3=O)cc2s1 ZINC000085859192 563974022 /nfs/dbraw/zinc/97/40/22/563974022.db2.gz OQEGWSMJAFNMJP-HEHNFIMWSA-N -1 0 349.419 3.795 50 30 EHEARM Cc1ccc2c(C(=O)C(C#N)=C([O-])c3ccc([N+](=O)[O-])cc3)c[nH]c2c1 ZINC000100871462 564016985 /nfs/dbraw/zinc/01/69/85/564016985.db2.gz XVRRZKOKXVFEOF-OAHLLOKOSA-N -1 0 347.330 3.590 50 30 EHEARM N#CC(=C([O-])c1scnc1Cl)c1ccc(C(F)(F)F)cn1 ZINC000048312404 564031015 /nfs/dbraw/zinc/03/10/15/564031015.db2.gz DQMHUSDNABERQN-SSDOTTSWSA-N -1 0 331.706 3.700 50 30 EHEARM Cc1ccc(C(COc2ccc3c4c(c(=O)oc3c2)CCC4)=N[O-])cc1 ZINC000252602910 564121232 /nfs/dbraw/zinc/12/12/32/564121232.db2.gz FMBXQTZOIBZZIO-UHFFFAOYSA-N -1 0 349.386 3.847 50 30 EHEARM O=C([O-])c1ccc(-c2ccc(C=NN=c3[nH]c4ccccc4[nH]3)o2)cc1 ZINC000004725895 210261946 /nfs/dbraw/zinc/26/19/46/210261946.db2.gz GRCYZXLKHHDGDH-RGVLZGJSSA-N -1 0 346.346 3.967 50 30 EHEARM O=C1C(=O)N(c2ccccc2)C(=S)C1=C([O-])c1ccc(Cl)cc1 ZINC000100222548 219094687 /nfs/dbraw/zinc/09/46/87/219094687.db2.gz IBGZLVZJLNOFPV-YPKPFQOOSA-N -1 0 343.791 3.552 50 30 EHEARM CSc1nccc(/C(=N/[O-])C(=O)c2ccc(Cl)c(Cl)c2)n1 ZINC000100381294 219097990 /nfs/dbraw/zinc/09/79/90/219097990.db2.gz WYJGZPFWIMFTRC-WQRHYEAKSA-N -1 0 342.207 3.567 50 30 EHEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(-c3ccccc3)cc2)C(=O)O1 ZINC000003543721 210050823 /nfs/dbraw/zinc/05/08/23/210050823.db2.gz AYDSXJQLMORBSH-RGFVMQALSA-N -1 0 332.355 3.582 50 30 EHEARM N#Cc1ccc(C(=O)[O-])nc1/C=C/c1cccc(Br)c1 ZINC000031732987 212744814 /nfs/dbraw/zinc/74/48/14/212744814.db2.gz CWQZACUHOBHKOZ-GQCTYLIASA-N -1 0 329.153 3.584 50 30 EHEARM CCOc1cccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c1O ZINC000001244960 563381317 /nfs/dbraw/zinc/38/13/17/563381317.db2.gz XXCXUOWYAHMPLX-WOJGMQOQSA-N -1 0 346.456 3.975 50 30 EHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)c(OC)c1 ZINC000001307637 563383159 /nfs/dbraw/zinc/38/31/59/563383159.db2.gz KXQMXSYNOAAIEG-WOJGMQOQSA-N -1 0 340.408 3.507 50 30 EHEARM Cc1n[nH]c(C)c1-c1cc(-c2ccc([O-])c(Cl)c2)c(C#N)c(N)n1 ZINC000071523900 563935731 /nfs/dbraw/zinc/93/57/31/563935731.db2.gz QBZQKQLFZBGIBT-UHFFFAOYSA-N -1 0 339.786 3.568 50 30 EHEARM Cc1cc(F)cc(S(=O)(=O)[N-]C(=O)[C@H](C)Cc2cccs2)c1 ZINC000096466292 563954274 /nfs/dbraw/zinc/95/42/74/563954274.db2.gz OKXWAKOVDPJSPR-LLVKDONJSA-N -1 0 341.429 3.720 50 30 EHEARM CN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)SC1=Nc1ccccc1 ZINC000252620802 564122760 /nfs/dbraw/zinc/12/27/60/564122760.db2.gz MMIXTDQJYBALLO-VUQQNOFKSA-N -1 0 338.388 3.619 50 30 EHEARM CCOc1nc2sc3c([n-]cnc3=O)c2c(-c2ccccc2)c1C#N ZINC000008706666 564134077 /nfs/dbraw/zinc/13/40/77/564134077.db2.gz UGODGHGGQBLSHL-UHFFFAOYSA-N -1 0 348.387 3.882 50 30 EHEARM Cn1cc(S(=O)(=O)[N-]C(=O)CCc2ccsc2)c2ccccc21 ZINC000095446119 564140522 /nfs/dbraw/zinc/14/05/22/564140522.db2.gz NBDICGIRJXCAAV-UHFFFAOYSA-N -1 0 348.449 3.518 50 30 EHEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)CCCC2)[C@H]1C[C@@H]1c1ccco1 ZINC000096402391 564147120 /nfs/dbraw/zinc/14/71/20/564147120.db2.gz FRKARMJTBOACOM-HOTGVXAUSA-N -1 0 345.420 3.607 50 30 EHEARM Cc1nn(-c2ccccc2)cc1C([O-])=C(C#N)c1nc2ccccc2o1 ZINC000096403228 564147152 /nfs/dbraw/zinc/14/71/52/564147152.db2.gz WOTXSVSKVLMHFP-OAHLLOKOSA-N -1 0 342.358 3.812 50 30 EHEARM CCOc1ccc(/C=C/C(=O)c2cc(NC(C)=O)ccc2[O-])cc1 ZINC000032502239 564161554 /nfs/dbraw/zinc/16/15/54/564161554.db2.gz FYVSUZNTWQEJRD-UXBLZVDNSA-N -1 0 325.364 3.645 50 30 EHEARM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)C[C@@H](C)CC(C)C)cc1 ZINC000070029923 564173398 /nfs/dbraw/zinc/17/33/98/564173398.db2.gz NLFDWHNLSFPQCO-LBPRGKRZSA-N -1 0 325.430 3.607 50 30 EHEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc(C(F)(F)F)cc1 ZINC000100406359 219098351 /nfs/dbraw/zinc/09/83/51/219098351.db2.gz VHNMRPREDYAAPP-LCYFTJDESA-N -1 0 333.265 3.803 50 30 EHEARM O=[N+]([O-])c1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1 ZINC000001298927 563382763 /nfs/dbraw/zinc/38/27/63/563382763.db2.gz LYBNVDYAZKAESB-MHWRWJLKSA-N -1 0 331.401 3.779 50 30 EHEARM Cc1ccc2c(C([O-])=C(C#N)C(=O)NCc3ccccc3)csc2c1 ZINC000408515367 563993000 /nfs/dbraw/zinc/99/30/00/563993000.db2.gz JWBGMHWXZNJAHD-MRXNPFEDSA-N -1 0 348.427 3.849 50 30 EHEARM Cc1ccc2nc3[n-]c(NN=Cc4cccc(Cl)c4)nnc-3c2c1 ZINC000252607360 563997960 /nfs/dbraw/zinc/99/79/60/563997960.db2.gz HBIXKCGUNZDBJF-UHFFFAOYSA-N -1 0 336.786 3.914 50 30 EHEARM N#CC(=C([O-])c1scnc1Cl)c1ccc(C(F)(F)F)cn1 ZINC000048312407 564031036 /nfs/dbraw/zinc/03/10/36/564031036.db2.gz DQMHUSDNABERQN-ZETCQYMHSA-N -1 0 331.706 3.700 50 30 EHEARM O=C([N-]S(=O)(=O)c1cccs1)C12CC3CC(CC(C3)C1)C2 ZINC000048427035 564031767 /nfs/dbraw/zinc/03/17/67/564031767.db2.gz AAHMCUVINNATBA-UHFFFAOYSA-N -1 0 325.455 3.610 50 30 EHEARM CSc1cc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)ccc1F ZINC000155513398 564098446 /nfs/dbraw/zinc/09/84/46/564098446.db2.gz NMKUMAIOZFORIC-LLVKDONJSA-N -1 0 325.368 3.914 50 30 EHEARM CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CCCC(=O)[O-])sc2C1 ZINC000000369753 564133140 /nfs/dbraw/zinc/13/31/40/564133140.db2.gz YFUVZNNCVBMSPW-NSHDSACASA-N -1 0 348.468 3.964 50 30 EHEARM N#Cc1ccccc1COc1ccc(C(=O)[O-])cc1Br ZINC000013014993 564135886 /nfs/dbraw/zinc/13/58/86/564135886.db2.gz ZIPQTELRKRTKOC-UHFFFAOYSA-N -1 0 332.153 3.598 50 30 EHEARM N#Cc1cc(Br)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000002882337 564152914 /nfs/dbraw/zinc/15/29/14/564152914.db2.gz PKKQXWMRXLCQQW-UHFFFAOYSA-N -1 0 332.153 3.598 50 30 EHEARM N#CC(=C([O-])c1cnsn1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000069820073 564172382 /nfs/dbraw/zinc/17/23/82/564172382.db2.gz HSHJSMDPAGQGHY-JTQLQIEISA-N -1 0 346.824 3.805 50 30 EHEARM C[C@H](c1ccccc1)S(=O)(=O)[N-]C(=O)[C@H]1CSc2ccccc21 ZINC000077880779 564176891 /nfs/dbraw/zinc/17/68/91/564176891.db2.gz DDWVCRZUAMSZKS-DOMZBBRYSA-N -1 0 347.461 3.923 50 30 EHEARM O=C([O-])c1ccc(/C=C\C(=O)c2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000222273239 1138251087 /nfs/dbraw/zinc/25/10/87/1138251087.db2.gz WDPMRBRAHGMABJ-SREVYHEPSA-N -1 0 331.711 3.843 50 30 EHEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccccc1C(F)(F)F ZINC000100835181 219108524 /nfs/dbraw/zinc/10/85/24/219108524.db2.gz XJSPDSZRRURSHT-LUAWRHEFSA-N -1 0 333.265 3.803 50 30 EHEARM Cc1c(C([O-])=C(C#N)c2ccc(C(F)(F)F)cn2)cccc1[N+](=O)[O-] ZINC000041555066 213453537 /nfs/dbraw/zinc/45/35/37/213453537.db2.gz IYLYYQMESJRPPM-LBPRGKRZSA-N -1 0 349.268 3.807 50 30 EHEARM CCOc1ccc2cc(C([O-])=C(C#N)C(=O)c3ccoc3C)[nH]c2c1 ZINC000103503116 219308221 /nfs/dbraw/zinc/30/82/21/219308221.db2.gz SBURWYVZPZLTIO-OAHLLOKOSA-N -1 0 336.347 3.673 50 30 EHEARM Nc1ccc2c(c1)C(=O)/C(=C/c1cc(Cl)c([O-])c(Cl)c1)C2=O ZINC000001902844 209804335 /nfs/dbraw/zinc/80/43/35/209804335.db2.gz QBYUXBSIKVMXQE-QDEBKDIKSA-N -1 0 334.158 3.744 50 30 EHEARM O=C([N-]C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000001829209 209796922 /nfs/dbraw/zinc/79/69/22/209796922.db2.gz IXTQHUBEAGMFIL-UHFFFAOYSA-N -1 0 345.205 3.904 50 30 EHEARM COc1cc(C=Nn2c(=S)[n-]nc2C2CCCCC2)ccc1O ZINC000001246179 209720982 /nfs/dbraw/zinc/72/09/82/209720982.db2.gz HHAYYRULDOKMGA-LICLKQGHSA-N -1 0 332.429 3.585 50 30 EHEARM Cc1ccc(O)c2c1[C@@H](C)/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)C2=O ZINC000035292709 213017819 /nfs/dbraw/zinc/01/78/19/213017819.db2.gz CBMYRCBAUDDCQP-QVIVLVACSA-N -1 0 325.320 3.698 50 30 EHEARM Cc1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2C(F)(F)F)cc1 ZINC000005544061 210484856 /nfs/dbraw/zinc/48/48/56/210484856.db2.gz KUZGVUOWUXGLEC-HMAPJEAMSA-N -1 0 346.312 3.728 50 30 EHEARM C=CCc1ccc(OCCCOc2ccc(C(=O)[O-])cc2)c(OC)c1 ZINC000002994769 519135276 /nfs/dbraw/zinc/13/52/76/519135276.db2.gz PWDMTBOFOUKJJG-UHFFFAOYSA-N -1 0 342.391 3.970 50 30 EHEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2cc(C)n(-c3ccccc3)n2)s1 ZINC000100871539 526240172 /nfs/dbraw/zinc/24/01/72/526240172.db2.gz XKTUUYLZDHSPFH-HNNXBMFYSA-N -1 0 349.415 3.756 50 30 EHEARM O=[N+]([O-])c1cc(CN=Nc2nc(-c3ccccc3)cs2)ccc1[O-] ZINC000031854369 527326640 /nfs/dbraw/zinc/32/66/40/527326640.db2.gz NJULNNGLUDWOBK-MFOYZWKCSA-N -1 0 340.364 3.870 50 30 EHEARM CN(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2F)cc1 ZINC000005909607 563553968 /nfs/dbraw/zinc/55/39/68/563553968.db2.gz QVZFLCRUDCEQDK-YBFXNURJSA-N -1 0 341.415 3.695 50 30 EHEARM Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1cccc([N+](=O)[O-])c1 ZINC000005982055 563556708 /nfs/dbraw/zinc/55/67/08/563556708.db2.gz YLSXXMUAXUCMBA-LICLKQGHSA-N -1 0 339.380 3.707 50 30 EHEARM Cc1cc(/C=N/c2ccc(Br)cn2)c([O-])c([N+](=O)[O-])c1 ZINC000034237808 563916803 /nfs/dbraw/zinc/91/68/03/563916803.db2.gz VACRYEKLOBXECP-GIDUJCDVSA-N -1 0 336.145 3.517 50 30 EHEARM Cc1ccnc(S(=O)(=O)[N-]C(=O)[C@@H](C)c2cc3ccccc3o2)c1 ZINC000096452516 563953994 /nfs/dbraw/zinc/95/39/94/563953994.db2.gz LSIYRWBRVLGJSF-LBPRGKRZSA-N -1 0 344.392 3.585 50 30 EHEARM N#Cc1ccccc1S(=O)(=O)[N-]c1ccc(Cl)c(Cl)c1 ZINC000000074603 564001073 /nfs/dbraw/zinc/00/10/73/564001073.db2.gz XLXDRPBSMHFMEA-UHFFFAOYSA-N -1 0 327.192 3.666 50 30 EHEARM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2F)cc1 ZINC000005910702 564093331 /nfs/dbraw/zinc/09/33/31/564093331.db2.gz XSARSQDYSDYKSV-VCHYOVAHSA-N -1 0 328.372 3.638 50 30 EHEARM Cc1cc(S(=O)(=O)[N-]c2cc(C#N)ccc2NC2CC2)c(C)s1 ZINC000170619885 564110139 /nfs/dbraw/zinc/11/01/39/564110139.db2.gz SBXMUIQZPHHBPK-UHFFFAOYSA-N -1 0 347.465 3.612 50 30 EHEARM N#CC(C(=O)[C@H]1C[C@H]1c1ccccc1F)=C([O-])c1ccc(F)c(F)c1 ZINC000252680301 564124940 /nfs/dbraw/zinc/12/49/40/564124940.db2.gz YUJMCXBOOZNFKB-MELADBBJSA-N -1 0 343.304 3.799 50 30 EHEARM C[C@H](C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1 ZINC000002311182 564132191 /nfs/dbraw/zinc/13/21/91/564132191.db2.gz SUAUDWRFVCXSIC-MRVPVSSYSA-N -1 0 331.231 3.739 50 30 EHEARM CCOc1ccc(N(CCC#N)C(=O)c2c([O-])cc(F)cc2F)cc1 ZINC000094106116 564138220 /nfs/dbraw/zinc/13/82/20/564138220.db2.gz AEDFITURWUPRAW-UHFFFAOYSA-N -1 0 346.333 3.630 50 30 EHEARM N#CCCCOc1cccc(NC(=O)c2ccc([O-])c(Cl)c2)c1 ZINC000080392855 564139556 /nfs/dbraw/zinc/13/95/56/564139556.db2.gz FIGOAGNJWMVZLA-UHFFFAOYSA-N -1 0 330.771 3.980 50 30 EHEARM N#Cc1c(OCC(F)(F)F)ccc([S-])c1OCC(F)(F)F ZINC000032286807 564161157 /nfs/dbraw/zinc/16/11/57/564161157.db2.gz YENVOELPUFWBQO-UHFFFAOYSA-N -1 0 331.237 3.729 50 30 EHEARM CCC(N=Nc1ccc(C(=O)[O-])cc1)c1ccc(OC)c(OC)c1 ZINC000263631217 1019947010 /nfs/dbraw/zinc/94/70/10/1019947010.db2.gz GMVINSXURQUDPA-UHFFFAOYSA-N -1 0 328.368 3.628 50 30 EHEARM O=C([O-])CCCOc1ccc(C(=O)/C=C\c2ccccc2F)cc1 ZINC000229925861 1034517049 /nfs/dbraw/zinc/51/70/49/1034517049.db2.gz WTELNXXZUQLKID-XFXZXTDPSA-N -1 0 328.339 3.965 50 30 EHEARM N#CC(C#N)[C@H](c1c(=O)[nH][n-]c1-c1ccccc1)c1ccc(F)cc1 ZINC000005773129 1042921556 /nfs/dbraw/zinc/92/15/56/1042921556.db2.gz RGKAXZTUMRVLPL-MRXNPFEDSA-N -1 0 332.338 3.717 50 30 EHEARM CCCCCC(CCCCC)=N/N=C1\NC(=O)[C@H](CC(=O)[O-])S1 ZINC000004189862 210142577 /nfs/dbraw/zinc/14/25/77/210142577.db2.gz UQBIGGSCAZODRH-ZDUSSCGKSA-N -1 0 341.477 3.565 50 30 EHEARM Cc1nc(C)c(C([O-])=C(C#N)c2ccc(C(F)(F)F)cn2)s1 ZINC000041555923 213453643 /nfs/dbraw/zinc/45/36/43/213453643.db2.gz UKOQNBAQQFLTQS-JTQLQIEISA-N -1 0 325.315 3.664 50 30 EHEARM O=C(CCc1cccs1)[N-]S(=O)(=O)Cc1ccccc1Cl ZINC000096459838 257834355 /nfs/dbraw/zinc/83/43/55/257834355.db2.gz GIPTYOLXYHEFEX-UHFFFAOYSA-N -1 0 343.857 3.821 50 30 EHEARM COc1ccc(C(=O)/C=C\c2ccsc2)cc1CSCC(=O)[O-] ZINC000096867709 523543563 /nfs/dbraw/zinc/54/35/63/523543563.db2.gz RFSZPOHXHDOWMW-RQOWECAXSA-N -1 0 348.445 3.971 50 30 EHEARM O=C(C(N=Nc1ccccc1)=C([O-])c1cccs1)C(F)(F)F ZINC000002141759 563423795 /nfs/dbraw/zinc/42/37/95/563423795.db2.gz LVNBHNFOUBMNHR-ODLFYWEKSA-N -1 0 326.299 3.530 50 30 EHEARM Cc1[nH]c(-c2cc(-c3cccs3)c(C#N)c(N)n2)c(C)c1C(=O)[O-] ZINC000071712284 563977772 /nfs/dbraw/zinc/97/77/72/563977772.db2.gz CTGOEIVMYYFLLH-UHFFFAOYSA-N -1 0 338.392 3.574 50 30 EHEARM CCN(CC)c1ccc(/C=C2\C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1 ZINC000000180531 563987840 /nfs/dbraw/zinc/98/78/40/563987840.db2.gz UIKDDODRJJDDNG-WOJGMQOQSA-N -1 0 349.386 3.694 50 30 EHEARM N#Cc1c(SCC(=O)[O-])nc2c(c1-c1cccs1)CCCC2 ZINC000000192040 563988164 /nfs/dbraw/zinc/98/81/64/563988164.db2.gz ULARLTSCACYYAM-UHFFFAOYSA-N -1 0 330.434 3.737 50 30 EHEARM Cc1ccc2oc(C([O-])=C(C#N)c3nc4ccccc4n3C)cc2n1 ZINC000179585059 564002196 /nfs/dbraw/zinc/00/21/96/564002196.db2.gz LVKABDKVDSPMGU-LBPRGKRZSA-N -1 0 330.347 3.513 50 30 EHEARM Oc1cccc(C=Nn2c(=S)[n-]nc2-c2cccc(Cl)c2)c1 ZINC000001276610 564033363 /nfs/dbraw/zinc/03/33/63/564033363.db2.gz KQYPJLNYIQYBCP-RQZCQDPDSA-N -1 0 330.800 3.849 50 30 EHEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2F)c1 ZINC000005911336 564093329 /nfs/dbraw/zinc/09/33/29/564093329.db2.gz ZMPIOJRESJAOHE-VCHYOVAHSA-N -1 0 328.372 3.638 50 30 EHEARM Cc1cc(Br)oc1C([O-])=C(C#N)c1nc2ccccc2o1 ZINC000054736716 564122861 /nfs/dbraw/zinc/12/28/61/564122861.db2.gz FFJITAPFKKSYTM-VIFPVBQESA-N -1 0 345.152 3.982 50 30 EHEARM N#Cc1c([O-])c2c(-c3ccc(Br)cc3)csc2[nH]c1=O ZINC000028819351 564152649 /nfs/dbraw/zinc/15/26/49/564152649.db2.gz YSNMVWAZMAXLPE-UHFFFAOYSA-N -1 0 347.193 3.596 50 30 EHEARM N#CC(C#N)[C@@H](c1c(=O)[nH][n-]c1-c1ccccc1)c1ccc(F)cc1 ZINC000005773127 1042921235 /nfs/dbraw/zinc/92/12/35/1042921235.db2.gz RGKAXZTUMRVLPL-INIZCTEOSA-N -1 0 332.338 3.717 50 30 EHEARM CC1=CC(=O)C(=C([O-])C=Cc2sc3ccccc3c2Cl)C(=O)O1 ZINC000102500591 1137689274 /nfs/dbraw/zinc/68/92/74/1137689274.db2.gz UBOCCRWZXWRJFJ-LQYUOIDQSA-N -1 0 346.791 3.783 50 30 EHEARM Cc1cc(C)nc(N=C([N-]C(=O)C(F)(F)F)Nc2ccccc2)n1 ZINC000004702854 210253919 /nfs/dbraw/zinc/25/39/19/210253919.db2.gz KBYVWGRWDDXUMS-UHFFFAOYSA-N -1 0 337.305 3.712 50 30 EHEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc(OC(F)(F)F)cc1 ZINC000100179046 219094021 /nfs/dbraw/zinc/09/40/21/219094021.db2.gz AHAXUKGLHSRDLF-LCYFTJDESA-N -1 0 349.264 3.683 50 30 EHEARM N#CC(C(=O)CC[C@H]1CCCO1)=C([O-])c1c[nH]c2cc(Cl)ccc12 ZINC000103750431 219323342 /nfs/dbraw/zinc/32/33/42/219323342.db2.gz RGTBQJKQRUZFPD-TZMCWYRMSA-N -1 0 344.798 3.672 50 30 EHEARM CCOC(=O)N=c1[n-]nc(-c2ccc(Br)cc2)s1 ZINC000008767819 211002170 /nfs/dbraw/zinc/00/21/70/211002170.db2.gz XSBUOMKXKBVQNW-UHFFFAOYSA-N -1 0 328.191 3.550 50 30 EHEARM COc1cc(OC)c(C(=O)/C=C\c2ccc(C(=O)[O-])cc2)cc1Cl ZINC000096792655 218890707 /nfs/dbraw/zinc/89/07/07/218890707.db2.gz LQRBTYCNGWLTRF-YVMONPNESA-N -1 0 346.766 3.952 50 30 EHEARM C=CCC(CC=C)C(=O)[N-]S(=O)(=O)c1ccc(F)c2ncccc12 ZINC000095412321 257834768 /nfs/dbraw/zinc/83/47/68/257834768.db2.gz IOORXGITOFDLEP-UHFFFAOYSA-N -1 0 348.399 3.788 50 30 EHEARM Cc1ccc(-c2cnc(NC([O-])=NC[C@@H](O)C(C)C)s2)c(C)c1 ZINC000328596007 258043057 /nfs/dbraw/zinc/04/30/57/258043057.db2.gz NGTQXWDUSXBIBR-CQSZACIVSA-N -1 0 333.457 3.770 50 30 EHEARM COc1ccccc1[C@H](C)CC(=O)[N-]S(=O)(=O)c1cccs1 ZINC000069920625 563874482 /nfs/dbraw/zinc/87/44/82/563874482.db2.gz JHRRLAUBLFHHEF-LLVKDONJSA-N -1 0 339.438 3.596 50 30 EHEARM CC(=NNc1ccc(Cl)cc1)/C(=N/[O-])C(=O)Nc1ccccc1 ZINC000095921813 563977773 /nfs/dbraw/zinc/97/77/73/563977773.db2.gz OCSXNUCRKIXDNA-JUYTWUFESA-N -1 0 330.775 3.597 50 30 EHEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccccc1Br ZINC000101111123 564019169 /nfs/dbraw/zinc/01/91/69/564019169.db2.gz GTCSBBULOKJAKT-PKNBQFBNSA-N -1 0 344.164 3.547 50 30 EHEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C)c(Cl)c1 ZINC000006205848 564082893 /nfs/dbraw/zinc/08/28/93/564082893.db2.gz MZIBDORFLAJUJZ-SILNSSARSA-N -1 0 326.787 3.839 50 30 EHEARM CSc1cc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)ccc1F ZINC000155513518 564098425 /nfs/dbraw/zinc/09/84/25/564098425.db2.gz NMKUMAIOZFORIC-NSHDSACASA-N -1 0 325.368 3.914 50 30 EHEARM Cc1csc(C(C#N)=C([O-])c2cnc(OCC3CC3)c(Cl)c2)n1 ZINC000096010291 564144647 /nfs/dbraw/zinc/14/46/47/564144647.db2.gz KNTXKPJWXGFDLG-LBPRGKRZSA-N -1 0 347.827 3.779 50 30 EHEARM CC(C)c1ccc([C@H]2C[C@H]2C(=O)[N-]S(=O)(=O)c2cccnc2)cc1 ZINC000077940435 564176882 /nfs/dbraw/zinc/17/68/82/564176882.db2.gz QUGRMWSHRBFQFR-IAGOWNOFSA-N -1 0 344.436 3.654 50 30 EHEARM N#Cc1cccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000003422787 210034390 /nfs/dbraw/zinc/03/43/90/210034390.db2.gz NTALCELLRGFSIU-UHFFFAOYSA-N -1 0 327.192 3.666 50 30 EHEARM O=C([N-]S(=O)(=O)c1ccccc1Br)C1CCCCC1 ZINC000048519560 213944724 /nfs/dbraw/zinc/94/47/24/213944724.db2.gz BVYQZPBXRZSPAU-UHFFFAOYSA-N -1 0 346.246 3.675 50 30 EHEARM CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000078984679 217163443 /nfs/dbraw/zinc/16/34/43/217163443.db2.gz OTTTYQIVHYBWNL-RYUDHWBXSA-N -1 0 335.347 3.504 50 30 EHEARM N#C[C@@H](NC(=O)c1ccc2[n-]c(=S)oc2c1)c1ccccc1F ZINC000081342589 217386095 /nfs/dbraw/zinc/38/60/95/217386095.db2.gz WVCYBAAOMBMJDT-CYBMUJFWSA-N -1 0 327.340 3.624 50 30 EHEARM COc1cc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)ccc1OC(F)F ZINC000007699273 210834200 /nfs/dbraw/zinc/83/42/00/210834200.db2.gz AEMUMQYJURUTTQ-XBXARRHUSA-N -1 0 348.301 3.891 50 30 EHEARM N#CC(=C([O-])c1cccc(-c2nc[nH]n2)c1)c1nc2ccccc2s1 ZINC000330031805 258002905 /nfs/dbraw/zinc/00/29/05/258002905.db2.gz DOICKFPNCRVGLF-CYBMUJFWSA-N -1 0 345.387 3.571 50 30 EHEARM COC(=O)c1cccc(C([O-])=C(C#N)c2nc3ccccc3s2)c1 ZINC000048823686 522202066 /nfs/dbraw/zinc/20/20/66/522202066.db2.gz KYPJWBRPTBYSRZ-CYBMUJFWSA-N -1 0 336.372 3.573 50 30 EHEARM O=C(COc1ccc2ccccc2c1)[N-]S(=O)(=O)c1ccccc1 ZINC000000241299 527159448 /nfs/dbraw/zinc/15/94/48/527159448.db2.gz SAIFSTIZZFUFLX-UHFFFAOYSA-N -1 0 341.388 3.564 50 30 EHEARM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccccc2O)c1[O-] ZINC000006222282 563561757 /nfs/dbraw/zinc/56/17/57/563561757.db2.gz GZUIWZKZQWFGMM-VIZOYTHASA-N -1 0 337.129 3.519 50 30 EHEARM CC(=O)C(N=Nc1ccc(Br)cc1)=C([O-])c1ccccc1 ZINC000015636228 563789140 /nfs/dbraw/zinc/78/91/40/563789140.db2.gz RRGHQSWHQLXGOI-CYVLTUHYSA-N -1 0 345.196 3.689 50 30 EHEARM N#Cc1c(=O)[n-]c(-c2ccco2)cc1-c1cccc(Br)c1 ZINC000013545032 563929944 /nfs/dbraw/zinc/92/99/44/563929944.db2.gz RFLXOGDEYMPGQY-UHFFFAOYSA-N -1 0 341.164 3.936 50 30 EHEARM O=C([N-]S(=O)(=O)CCc1ccccc1)c1sccc1C1CC1 ZINC000078556592 564062065 /nfs/dbraw/zinc/06/20/65/564062065.db2.gz PPTZDNSSHVTLFZ-UHFFFAOYSA-N -1 0 335.450 3.503 50 30 EHEARM COc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1F ZINC000005911557 564093326 /nfs/dbraw/zinc/09/33/26/564093326.db2.gz VEKRNEKWLKKZBH-VCHYOVAHSA-N -1 0 328.372 3.638 50 30 EHEARM C=CCSc1ccccc1[N-]S(=O)(=O)c1cccc(C(C)=O)c1 ZINC000007709665 564122170 /nfs/dbraw/zinc/12/21/70/564122170.db2.gz QQSUPFSKDNZEEG-UHFFFAOYSA-N -1 0 347.461 3.968 50 30 EHEARM O=C([O-])COc1cccc(CNC(=O)[C@@H]2CCCc3sccc32)c1 ZINC000328589008 564136668 /nfs/dbraw/zinc/13/66/68/564136668.db2.gz ZVIHXFIBQMIGAK-OAHLLOKOSA-N -1 0 345.420 3.788 50 30 EHEARM CC(C)c1nc2cc(N=Cc3c([O-])c4ccccc4oc3=O)ccc2[nH]1 ZINC000828327326 1140132679 /nfs/dbraw/zinc/13/26/79/1140132679.db2.gz PHXSEKHCDKQOGY-GXDHUFHOSA-N -1 0 347.374 3.784 50 30 EHEARM Cc1c(/C(CSc2ccc(Cl)cc2)=N\[O-])sc2ncnn12 ZINC000100924452 219111615 /nfs/dbraw/zinc/11/16/15/219111615.db2.gz LUZKASSMXZUVAK-BOPFTXTBSA-N -1 0 338.845 3.723 50 30 EHEARM CC(C)(C)CS(=O)(=O)[N-]C(=O)CCCc1c[nH]c2ccccc12 ZINC000079037008 257835281 /nfs/dbraw/zinc/83/52/81/257835281.db2.gz GZKZUJNLEFQUNV-UHFFFAOYSA-N -1 0 336.457 3.823 50 30 EHEARM COc1cccc(/C=C/C(=O)c2ccc(SCC(=O)[O-])c(F)c2)c1 ZINC000012913173 258055812 /nfs/dbraw/zinc/05/58/12/258055812.db2.gz DXOOFJRYCXQVLN-FNORWQNLSA-N -1 0 346.379 3.907 50 30 EHEARM CC(=O)Nc1ccc(F)c(C([O-])=C(C#N)c2ccc3ccccc3n2)c1 ZINC000058192164 563939354 /nfs/dbraw/zinc/93/93/54/563939354.db2.gz YHPGRBQQBKSLBK-INIZCTEOSA-N -1 0 347.349 3.822 50 30 EHEARM N#Cc1ccc(C23CC4CC(CC(C4)C2)C3)nc1SCCC(=O)[O-] ZINC000005589253 564005954 /nfs/dbraw/zinc/00/59/54/564005954.db2.gz ZHLIWNRRJDXXBB-UHFFFAOYSA-N -1 0 342.464 3.988 50 30 EHEARM Cc1ccc(S(=O)(=O)[N-]C(=O)C2(c3ccccc3)CCC2)cc1 ZINC000048421965 564031765 /nfs/dbraw/zinc/03/17/65/564031765.db2.gz MUUIQHWWILHOLN-UHFFFAOYSA-N -1 0 329.421 3.762 50 30 EHEARM CCOc1ccccc1/C=C/C(=O)c1ccc(O[C@H](C)C(=O)[O-])cc1 ZINC000013365567 564085113 /nfs/dbraw/zinc/08/51/13/564085113.db2.gz LVRAUEAQRPGMJF-JWAFFJSPSA-N -1 0 340.375 3.833 50 30 EHEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(C)cc2C)c1=O ZINC000006556653 564092012 /nfs/dbraw/zinc/09/20/12/564092012.db2.gz QFUFXGYAFHZNIL-UHFFFAOYSA-N -1 0 348.402 3.762 50 30 EHEARM Cc1cc(-c2ccccc2)nc(N=NCc2cc([N+](=O)[O-])ccc2[O-])n1 ZINC000036073830 564095759 /nfs/dbraw/zinc/09/57/59/564095759.db2.gz DVPFWIOROHVWHC-YBFXNURJSA-N -1 0 349.350 3.512 50 30 EHEARM CN1C(=O)/C(=C\c2cccs2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252590865 564120927 /nfs/dbraw/zinc/12/09/27/564120927.db2.gz AWFVWUJHIZWOEF-YTFNRYLLSA-N -1 0 344.417 3.680 50 30 EHEARM COC(=O)c1[nH]cnc1NC(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1 ZINC000328589939 564136694 /nfs/dbraw/zinc/13/66/94/564136694.db2.gz VBPDGPBWDBBZMM-NSHDSACASA-N -1 0 345.399 3.549 50 30 EHEARM Cc1cc(C)nc(C(C#N)=C([O-])c2ccc3ccc(Cl)cc3n2)n1 ZINC000079052962 564137752 /nfs/dbraw/zinc/13/77/52/564137752.db2.gz WTMIDZNVBPCVGY-AWEZNQCLSA-N -1 0 336.782 3.785 50 30 EHEARM Cc1cc(=O)[n-]c(SCc2cc(-c3cccs3)on2)c1C#N ZINC000008704935 564166449 /nfs/dbraw/zinc/16/64/49/564166449.db2.gz FHJWTLCKWHZTMG-UHFFFAOYSA-N -1 0 329.406 3.564 50 30 EHEARM O=C([N-]S(=O)(=O)C1CCCCC1)[C@H]1SCCc2ccccc21 ZINC000076905286 564176527 /nfs/dbraw/zinc/17/65/27/564176527.db2.gz DFQKXCLPPMVASV-HNNXBMFYSA-N -1 0 339.482 3.636 50 30 EHEARM CC(C)Oc1ccc(/C=C\C(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000097152190 958347929 /nfs/dbraw/zinc/34/79/29/958347929.db2.gz XSLDKYSSJKLFEE-XGICHPGQSA-N -1 0 340.375 3.833 50 30 EHEARM COc1cc(/C=C\C(=O)c2ccc(C)c(C)c2)cc([N+](=O)[O-])c1[O-] ZINC000033474233 1122757386 /nfs/dbraw/zinc/75/73/86/1122757386.db2.gz ROZNWVOFHPOWDK-ALCCZGGFSA-N -1 0 327.336 3.822 50 30 EHEARM COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCCCO3)c([O-])c1 ZINC000004024501 210101322 /nfs/dbraw/zinc/10/13/22/210101322.db2.gz HPOZTVDYTCWOGL-XBXARRHUSA-N -1 0 340.375 3.848 50 30 biogenic EHEARM O=C([O-])c1cccc(-c2ccc(C=NN=c3[nH]c4ccccc4[nH]3)o2)c1 ZINC000005532471 210483395 /nfs/dbraw/zinc/48/33/95/210483395.db2.gz BXPPXRLVITUYMJ-RGVLZGJSSA-N -1 0 346.346 3.967 50 30 EHEARM COc1ccccc1CN=Nc1cc(C)nc(-c2ccccc2[O-])n1 ZINC000004957724 524326691 /nfs/dbraw/zinc/32/66/91/524326691.db2.gz CWAZMICEEZUJRX-UDWIEESQSA-N -1 0 334.379 3.612 50 30 EHEARM O=C1c2ccccc2C(=O)C1=C([O-])c1ccc(Br)cc1 ZINC000006694736 563578190 /nfs/dbraw/zinc/57/81/90/563578190.db2.gz QFXSSKBYULKAFJ-UHFFFAOYSA-N -1 0 329.149 3.797 50 30 EHEARM O=C(N=S(=O)([O-])c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 ZINC000026486626 563971818 /nfs/dbraw/zinc/97/18/18/563971818.db2.gz AYBSOLKPMFRKCR-UHFFFAOYSA-N -1 0 345.207 3.708 50 30 EHEARM Cc1occc1C([O-])=C(C#N)C(=O)[C@H]1C[C@H]1c1cccc(Cl)c1 ZINC000248021509 563995050 /nfs/dbraw/zinc/99/50/50/563995050.db2.gz LYAHCMDRVBNGPO-JYJNAYRXSA-N -1 0 327.767 3.937 50 30 EHEARM C=CCn1c(SCC(=O)[O-])nnc1-c1ccc(Cl)cc1Cl ZINC000000296779 564074520 /nfs/dbraw/zinc/07/45/20/564074520.db2.gz MCNRFGROPNGFLL-UHFFFAOYSA-N -1 0 344.223 3.615 50 30 EHEARM C#CCOc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1 ZINC000006157383 564076961 /nfs/dbraw/zinc/07/69/61/564076961.db2.gz VLZQGZARVPLUAC-CPNJWEJPSA-N -1 0 334.404 3.502 50 30 EHEARM CN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=Nc1ccccc1 ZINC000252620801 564122778 /nfs/dbraw/zinc/12/27/78/564122778.db2.gz MMIXTDQJYBALLO-MAMKXJJPSA-N -1 0 338.388 3.619 50 30 EHEARM CCc1c(C)sc(NC(=O)c2noc3c2CCCCC3)c1C#N ZINC000000426586 564133222 /nfs/dbraw/zinc/13/32/22/564133222.db2.gz GEHVHXJVKKQNGZ-UHFFFAOYSA-N -1 0 329.425 4.000 50 30 EHEARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1 ZINC000082070644 564135535 /nfs/dbraw/zinc/13/55/35/564135535.db2.gz WEORYTOWYZKZHP-CQSZACIVSA-N -1 0 337.297 3.706 50 30 EHEARM C=CCOc1ccc([C@@H](NCc2ccc(C)cc2)[P@@](=O)([O-])O)cc1 ZINC000012997548 564135828 /nfs/dbraw/zinc/13/58/28/564135828.db2.gz QLEQSUMLLNEQRD-SFHVURJKSA-N -1 0 347.351 3.526 50 30 EHEARM C=CCOc1ccc([C@H](NCc2ccc(C)cc2)[P@@](=O)([O-])O)cc1 ZINC000012997547 564135878 /nfs/dbraw/zinc/13/58/78/564135878.db2.gz QLEQSUMLLNEQRD-GOSISDBHSA-N -1 0 347.351 3.526 50 30 EHEARM O=C1c2ccccc2C(=O)C1=CC=CC1=C([O-])c2ccccc2C1=O ZINC000059436017 564177751 /nfs/dbraw/zinc/17/77/51/564177751.db2.gz NBKXOFNTZSWUKM-BJMVGYQFSA-N -1 0 328.323 3.714 50 30 EHEARM CCCCOc1ccc(C=NNc2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000004976281 1042699969 /nfs/dbraw/zinc/69/99/69/1042699969.db2.gz XUSYHDQCTWDHEA-QGOAFFKASA-N -1 0 348.424 3.558 50 30 EHEARM C=CCN(CC#Cc1ccccc1)[C@@H](C(=O)[O-])c1cc(C)ccc1OC ZINC000055100310 214272854 /nfs/dbraw/zinc/27/28/54/214272854.db2.gz NHILIGZMOYMWMZ-OAQYLSRUSA-N -1 0 349.430 3.669 50 30 EHEARM O=C(C=C([O-])c1ccc(F)cc1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000101355472 219124038 /nfs/dbraw/zinc/12/40/38/219124038.db2.gz BIHHGXUADQPMAY-NVNXTCNLSA-N -1 0 337.709 3.882 50 30 EHEARM N#CC(C(=O)c1ccc(Br)cc1)=C([O-])c1cccs1 ZINC000103259730 219278204 /nfs/dbraw/zinc/27/82/04/219278204.db2.gz MXOQOHPETJWTAD-NSHDSACASA-N -1 0 334.194 3.716 50 30 EHEARM CCCCCCCOC(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1 ZINC000008448945 563630534 /nfs/dbraw/zinc/63/05/34/563630534.db2.gz VEKZVCSFCRGWMT-UHFFFAOYSA-N -1 0 335.400 3.617 50 30 EHEARM Cc1ccc2oc(C([O-])=C(C#N)c3nc4ccccc4n3C)cc2n1 ZINC000179585049 564002207 /nfs/dbraw/zinc/00/22/07/564002207.db2.gz LVKABDKVDSPMGU-GFCCVEGCSA-N -1 0 330.347 3.513 50 30 EHEARM N#Cc1c(/N=C\c2ccc([O-])c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000096751818 564013068 /nfs/dbraw/zinc/01/30/68/564013068.db2.gz SAVLJDMPWBUCEV-NVMNQCDNSA-N -1 0 327.365 3.863 50 30 EHEARM N#CC(C(=O)c1ccc(OCC2CC2)cc1)=C([O-])c1ccsc1 ZINC000103633186 564023048 /nfs/dbraw/zinc/02/30/48/564023048.db2.gz IAZFUMAJQQYYBS-MRXNPFEDSA-N -1 0 325.389 3.742 50 30 EHEARM CC(C)(C)n1nc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)cc1C1CC1 ZINC000048813748 564032319 /nfs/dbraw/zinc/03/23/19/564032319.db2.gz WXDBNMQVRXEMKC-ZDUSSCGKSA-N -1 0 347.422 3.882 50 30 EHEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2cccc3ccccc32)cc1 ZINC000003257570 564058752 /nfs/dbraw/zinc/05/87/52/564058752.db2.gz AGGHKNUIVOFYMO-UHFFFAOYSA-N -1 0 340.404 3.863 50 30 EHEARM O=C1c2cccc(F)c2SC/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000015662222 564070278 /nfs/dbraw/zinc/07/02/78/564070278.db2.gz FPZRVIZHONSUQQ-UXBLZVDNSA-N -1 0 331.324 3.812 50 30 EHEARM CCc1c(C)sc(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)[O-])c1C#N ZINC000017072124 564116355 /nfs/dbraw/zinc/11/63/55/564116355.db2.gz YRYBEXKJAXBLMH-UONOGXRCSA-N -1 0 346.452 3.876 50 30 EHEARM CC[C@](C)(CC(=O)[O-])CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000007737310 564122439 /nfs/dbraw/zinc/12/24/39/564122439.db2.gz YAABZXWBKZAXGB-VOJFVSQTSA-N -1 0 348.468 3.964 50 30 EHEARM N#CC(=C([O-])c1cnn(-c2ccccc2F)c1)c1nc2ccccc2o1 ZINC000069569615 564170556 /nfs/dbraw/zinc/17/05/56/564170556.db2.gz XZUJSTKDGABYRD-ZDUSSCGKSA-N -1 0 346.321 3.643 50 30 EHEARM Cc1csc(C(C#N)=C([O-])c2ccn(-c3ccccc3Cl)n2)n1 ZINC000051897144 1044117078 /nfs/dbraw/zinc/11/70/78/1044117078.db2.gz DKFUFIOFKRPDMI-LLVKDONJSA-N -1 0 342.811 3.781 50 30 EHEARM COc1ccc(/C=C/C(=O)c2c([O-])ccc3c(C)cc(=O)oc32)cc1 ZINC000004715995 210257750 /nfs/dbraw/zinc/25/77/50/210257750.db2.gz HDUCFYDVZCKUNA-WEVVVXLNSA-N -1 0 336.343 3.712 50 30 biogenic EHEARM Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000004704702 210255454 /nfs/dbraw/zinc/25/54/54/210255454.db2.gz USBYIEOLDHJMLQ-XNTDXEJSSA-N -1 0 338.388 3.585 50 30 EHEARM O=C(C=C([O-])c1ccc(Br)cc1)C(=O)Nc1ccccc1 ZINC000100223192 219095247 /nfs/dbraw/zinc/09/52/47/219095247.db2.gz VLKXRBLLYPDQFY-GDNBJRDFSA-N -1 0 346.180 3.712 50 30 EHEARM COc1cc(Cl)ccc1C([O-])=C(C#N)c1nc2ccccc2o1 ZINC000067799297 215214704 /nfs/dbraw/zinc/21/47/04/215214704.db2.gz DKGULAHMLCZXPT-LBPRGKRZSA-N -1 0 326.739 3.980 50 30 EHEARM N#CC(C(=O)NC1CCCCC1)=C([O-])c1ccc(Cl)c(Cl)c1 ZINC000103503827 219308121 /nfs/dbraw/zinc/30/81/21/219308121.db2.gz OZVHCVQHJBWCQT-LBPRGKRZSA-N -1 0 339.222 3.765 50 30 EHEARM O=C([O-])c1ccc(/N=C/c2ccccn2)c(/N=C/c2ccccn2)c1 ZINC000020096649 212100220 /nfs/dbraw/zinc/10/02/20/212100220.db2.gz OZMLNURROORYHR-FWSOMWAYSA-N -1 0 330.347 3.676 50 30 EHEARM C[C@H](Oc1ccc(C(=O)/C=C/c2cc(F)ccc2F)cc1)C(=O)[O-] ZINC000040139767 258059744 /nfs/dbraw/zinc/05/97/44/258059744.db2.gz YRCNKADRTUERBQ-VKJYCEFSSA-N -1 0 332.302 3.713 50 30 EHEARM COc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1OC(C)C ZINC000004137341 521993580 /nfs/dbraw/zinc/99/35/80/521993580.db2.gz CVGBLVAQNCLAEI-YBFXNURJSA-N -1 0 328.368 3.627 50 30 EHEARM CCC(=O)[N-]S(=O)(=O)c1cccnc1Nc1ccc(Cl)cc1 ZINC000000481390 563336441 /nfs/dbraw/zinc/33/64/41/563336441.db2.gz ZUKMTPQHCCRDHK-UHFFFAOYSA-N -1 0 339.804 3.534 50 30 EHEARM O=[N+]([O-])c1cccc(/C=N/c2c(-c3ccco3)nc3ccccn32)c1[O-] ZINC000034871756 563482844 /nfs/dbraw/zinc/48/28/44/563482844.db2.gz QIYBVLXIHFKBNO-YBFXNURJSA-N -1 0 348.318 3.959 50 30 EHEARM O=C(Cc1ccoc1)[N-]S(=O)(=O)c1cc(Cl)sc1Cl ZINC000097097961 563967389 /nfs/dbraw/zinc/96/73/89/563967389.db2.gz OPMCLJOGOIBZJX-UHFFFAOYSA-N -1 0 340.209 3.536 50 30 EHEARM O=[N+]([O-])c1ccc(C=Nn2c(-c3ccccc3F)n[n-]c2=S)cc1 ZINC000005998621 564113024 /nfs/dbraw/zinc/11/30/24/564113024.db2.gz ZESWMVIQUJQHEO-RQZCQDPDSA-N -1 0 343.343 3.537 50 30 EHEARM CN1C(=O)/C(=C/c2cccs2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252590864 564120933 /nfs/dbraw/zinc/12/09/33/564120933.db2.gz AWFVWUJHIZWOEF-SQQAOHKXSA-N -1 0 344.417 3.680 50 30 EHEARM O=C(C[C@@H]1CCCO1)[N-]S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000078989156 564137521 /nfs/dbraw/zinc/13/75/21/564137521.db2.gz LLFUXIOEFPCJGL-INIZCTEOSA-N -1 0 345.420 3.568 50 30 EHEARM COc1cc(/C=C/C(=O)c2cccc(F)c2)ccc1OCCC(=O)[O-] ZINC000097107143 1039730659 /nfs/dbraw/zinc/73/06/59/1039730659.db2.gz QGHJPJHLKGDHGJ-FNORWQNLSA-N -1 0 344.338 3.584 50 30 EHEARM CCOc1ccc(/C=C/C(=O)c2ccc(CC(=O)[O-])cc2)cc1OC ZINC000032915318 1122207129 /nfs/dbraw/zinc/20/71/29/1122207129.db2.gz YPWBBZGANJTDRX-UXBLZVDNSA-N -1 0 340.375 3.617 50 30 EHEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc(Br)cc1 ZINC000100056609 219090216 /nfs/dbraw/zinc/09/02/16/219090216.db2.gz XEDZYGIZIABTGX-LCYFTJDESA-N -1 0 344.164 3.547 50 30 EHEARM O=C([O-])C(CC(=O)c1ccccc1)=Nc1cccc(C(F)(F)F)c1 ZINC000100776824 219106720 /nfs/dbraw/zinc/10/67/20/219106720.db2.gz FDQUQEBNKBRCIW-UVTDQMKNSA-N -1 0 335.281 3.969 50 30 EHEARM COc1ccc(C=NNc2ccc(C(=O)[O-])cc2)cc1Br ZINC000004039329 210105824 /nfs/dbraw/zinc/10/58/24/210105824.db2.gz WMULWTVQNPWLPL-RQZCQDPDSA-N -1 0 349.184 3.602 50 30 EHEARM C=C(C)Cn1c(SCC(=O)[O-])nnc1-c1ccc(C(C)(C)C)cc1 ZINC000000135385 209443877 /nfs/dbraw/zinc/44/38/77/209443877.db2.gz IDBSJLFIKYBBRP-UHFFFAOYSA-N -1 0 345.468 3.995 50 30 EHEARM O=C([O-])c1cc(Br)ccc1/N=C/c1ccc2c(c1)OCO2 ZINC000000062890 209395572 /nfs/dbraw/zinc/39/55/72/209395572.db2.gz NOCSYBJXUGWHTG-REZTVBANSA-N -1 0 348.152 3.627 50 30 EHEARM C[C@H]1CCc2c(C#N)c(NC(=O)CC3(C(=O)[O-])CCCC3)sc2C1 ZINC000016481996 211907949 /nfs/dbraw/zinc/90/79/49/211907949.db2.gz IBWMRCZBRCLRGG-NSHDSACASA-N -1 0 346.452 3.718 50 30 EHEARM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H](C)Cc2cccc(F)c2)s1 ZINC000058311261 525484323 /nfs/dbraw/zinc/48/43/23/525484323.db2.gz MHFAUPQBFLCOGX-SNVBAGLBSA-N -1 0 341.429 3.720 50 30 EHEARM O=C1c2ccccc2C([O-])=C1c1ccc(I)cc1 ZINC000000086056 563219933 /nfs/dbraw/zinc/21/99/33/563219933.db2.gz DZPITQHYNFNAOA-UHFFFAOYSA-N -1 0 348.139 3.914 50 30 EHEARM O=C1c2ccccc2C(=O)C1=Cc1ccc([O-])c(Br)c1 ZINC000000378281 563299386 /nfs/dbraw/zinc/29/93/86/563299386.db2.gz HEUZOZXAJYAJIF-UHFFFAOYSA-N -1 0 329.149 3.617 50 30 EHEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)ccc1O ZINC000001247471 563381200 /nfs/dbraw/zinc/38/12/00/563381200.db2.gz JEMCNCVNJIPYTH-VCHYOVAHSA-N -1 0 340.408 3.513 50 30 EHEARM COc1cc(/C=C2/CCc3ccccc3C2=O)cc([N+](=O)[O-])c1[O-] ZINC000033734512 563994107 /nfs/dbraw/zinc/99/41/07/563994107.db2.gz CXGNJDJVROXUAG-JYRVWZFOSA-N -1 0 325.320 3.522 50 30 EHEARM N#Cc1c2c(sc1NC(=O)CC1(CC(=O)[O-])CCCCC1)CCC2 ZINC000024151197 563996184 /nfs/dbraw/zinc/99/61/84/563996184.db2.gz XNEODDPPUHQGMS-UHFFFAOYSA-N -1 0 346.452 3.862 50 30 EHEARM C=Cc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1O ZINC000000491469 564017609 /nfs/dbraw/zinc/01/76/09/564017609.db2.gz VDCFTPUWWOEQIM-FYJGNVAPSA-N -1 0 333.391 3.584 50 30 EHEARM C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c2C#N)C1 ZINC000006250365 564083270 /nfs/dbraw/zinc/08/32/70/564083270.db2.gz DXOWYLQBEZIRSU-RTXFEEFZSA-N -1 0 346.452 3.574 50 30 EHEARM COc1cc(C(=O)/C=C/c2ccsc2)ccc1SCC(=O)[O-] ZINC000064308000 564087518 /nfs/dbraw/zinc/08/75/18/564087518.db2.gz PDSPZCZENOIEDZ-DUXPYHPUSA-N -1 0 334.418 3.830 50 30 EHEARM