smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2\CCC/C(=C\c3cc(Br)c(O)c(OC)c3)C2=O)cc(Br)c1[O-] ZINC000102970838 1071058642 /nfs/dbraw/zinc/05/86/42/1071058642.db2.gz SXZQTZGACYKCGH-MKFXEVHTSA-N -1 3 524.205 5.860 50 30 KKEAHM Cc1ccc([N-]S(=O)(=O)c2ccc([N-][NH+]=Cc3sc(N4CCOCC4)nc3-c3ccccc3)c([N+](=O)[O-])c2)c(C)c1 ZINC000254399965 1072852992 /nfs/dbraw/zinc/85/29/92/1072852992.db2.gz NNDJUJRSCFTTIT-UHFFFAOYSA-N -1 3 592.703 5.419 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000000649677 551511362 /nfs/dbraw/zinc/51/13/62/551511362.db2.gz JFSQIPRICPAPOJ-WGDIFIGCSA-N -1 3 586.479 5.494 50 30 KKEAHM N#Cc1c([N-]C(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)sc2c1CCCC2 ZINC000000673922 551520350 /nfs/dbraw/zinc/52/03/50/551520350.db2.gz GCWCFRBZUOKZIG-DOMZBBRYSA-N -1 3 511.982 6.323 50 30 KKEAHM N#Cc1c([N-]C(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)sc2c1CCCC2 ZINC000000673924 551520359 /nfs/dbraw/zinc/52/03/59/551520359.db2.gz GCWCFRBZUOKZIG-IUODEOHRSA-N -1 3 511.982 6.323 50 30 KKEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@H](c3cccs3)C[C@@H]4C(F)(F)F)sc2C1 ZINC000000674408 551521177 /nfs/dbraw/zinc/52/11/77/551521177.db2.gz XUHHBDMKAPSNPI-AKWBHNSASA-N -1 3 526.009 6.569 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000000681751 551524559 /nfs/dbraw/zinc/52/45/59/551524559.db2.gz LPRZLVPWXHUBQR-SOKVYYICSA-N -1 3 535.438 6.542 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000000703130 551530785 /nfs/dbraw/zinc/53/07/85/551530785.db2.gz YQSRTHFTUCXNRW-SANMLTNESA-N -1 3 540.597 6.547 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)[N-]c4sc5c(c4C#N)CCCC5)c3n2)cc1OC ZINC000000721060 551537757 /nfs/dbraw/zinc/53/77/57/551537757.db2.gz RSJMFGAIEZMMIO-UHFFFAOYSA-N -1 3 527.528 5.497 50 30 KKEAHM CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Cl)c([O-])c(OC)c2)cc1OC ZINC000000729503 551539452 /nfs/dbraw/zinc/53/94/52/551539452.db2.gz HYGLBOITTUWDHO-UULLZXFKSA-N -1 3 521.013 6.441 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OCC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001076925 551604332 /nfs/dbraw/zinc/60/43/32/551604332.db2.gz MWWFNOPWSLPRTG-LDLUVENISA-N -1 3 579.491 6.940 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001077266 551604568 /nfs/dbraw/zinc/60/45/68/551604568.db2.gz IWQDSHGMTYGVIG-OLRZCDJHSA-N -1 3 595.490 6.559 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001077269 551604578 /nfs/dbraw/zinc/60/45/78/551604578.db2.gz IWQDSHGMTYGVIG-DEXQXJORSA-N -1 3 595.490 6.559 50 30 KKEAHM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000001077357 551604889 /nfs/dbraw/zinc/60/48/89/551604889.db2.gz JLANFYPDAWHHAF-YVORESIASA-N -1 3 537.012 6.060 50 30 KKEAHM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001082747 551606171 /nfs/dbraw/zinc/60/61/71/551606171.db2.gz AYQMENXVDLFJKG-OQRWROFFSA-N -1 3 551.437 6.160 50 30 biogenic,in-vitro KKEAHM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001434710 551670627 /nfs/dbraw/zinc/67/06/27/551670627.db2.gz MEZHBYFCCZVRLA-RXAIFQJESA-N -1 3 581.463 6.169 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000001450365 551675654 /nfs/dbraw/zinc/67/56/54/551675654.db2.gz NUQVUXMVTIIUQS-RUZDIDTESA-N -1 3 546.601 5.422 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000001480647 551681815 /nfs/dbraw/zinc/68/18/15/551681815.db2.gz KJMVJJARQARTPL-VWLOTQADSA-N -1 3 530.602 5.722 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000001480831 551681854 /nfs/dbraw/zinc/68/18/54/551681854.db2.gz PAPSCMMXNDUQRQ-RUZDIDTESA-N -1 3 530.602 5.804 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000001480650 551681984 /nfs/dbraw/zinc/68/19/84/551681984.db2.gz UPOMRMXERLLORY-XMMPIXPASA-N -1 3 530.602 5.722 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000001482294 551682665 /nfs/dbraw/zinc/68/26/65/551682665.db2.gz ADLCVEBPCULLPK-DEOSSOPVSA-N -1 3 530.602 5.722 50 30 KKEAHM CC1(C)CC2=C(C(=O)C1)[C@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2c1cccc(C(F)(F)F)c1 ZINC000001809071 551705247 /nfs/dbraw/zinc/70/52/47/551705247.db2.gz RSFZXGGSGBOHOK-JOCHJYFZSA-N -1 3 580.934 5.628 50 30 KKEAHM CCCCOP(=O)(OCCCC)[C@@]1([N-]S(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21 ZINC000001891299 551726480 /nfs/dbraw/zinc/72/64/80/551726480.db2.gz QGCMPRJGYVIUER-DEOSSOPVSA-N -1 3 570.442 6.120 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(F)cc4)nc3c2)c1[O-] ZINC000001955137 551735786 /nfs/dbraw/zinc/73/57/86/551735786.db2.gz MRHFQNGMXQDWLL-KBKYJPHKSA-N -1 3 534.179 7.014 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2cccc(NC(=O)c3ccccc3Cl)c2)c1[O-] ZINC000002053063 551738969 /nfs/dbraw/zinc/73/89/69/551738969.db2.gz WTANDVVHYKKZFK-RPPGKUMJSA-N -1 3 552.650 6.972 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4cc(C)ccc4o3)c2C)c1[O-] ZINC000002071759 551747576 /nfs/dbraw/zinc/74/75/76/551747576.db2.gz ZXPXDCXVRXMGFJ-KKMKTNMSSA-N -1 3 544.243 7.492 50 30 KKEAHM Cc1ccc(C)c(/N=C2\S/C(=C\c3cc([O-])ccc3Br)C(=O)N2c2cc(C)ccc2C)c1 ZINC000002073606 551748250 /nfs/dbraw/zinc/74/82/50/551748250.db2.gz DHTGRNBYJWOWRY-VRANQKIWSA-N -1 3 507.453 7.197 50 30 KKEAHM CCOc1cc(/C=C2\S/C(=N\c3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)cc(Br)c1[O-] ZINC000002082161 551752258 /nfs/dbraw/zinc/75/22/58/551752258.db2.gz NEBBVRCWPHVIIE-SDOFRJHVSA-N -1 3 551.506 7.487 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1nn3c(nc(-c4ccc(Br)cc4)cc3C(F)(F)F)c1Cl)CCCC2 ZINC000002082423 551752777 /nfs/dbraw/zinc/75/27/77/551752777.db2.gz GNNJCWVXPRHVGF-UHFFFAOYSA-N -1 3 580.817 6.895 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CC[C@@H](C(C)(C)C)C5)cc3n2)cc1 ZINC000002084446 551754204 /nfs/dbraw/zinc/75/42/04/551754204.db2.gz YRTVZWNVFLBIEQ-MRXNPFEDSA-N -1 3 553.610 6.760 50 30 KKEAHM Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CCCC5)c(Cl)c3N2)cc1 ZINC000002208858 551793817 /nfs/dbraw/zinc/79/38/17/551793817.db2.gz VUDTWVLQTZZCKS-WMZOPIPTSA-N -1 3 519.980 6.570 50 30 KKEAHM C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(C(=O)[N-]c2nnc(SCC)s2)c1 ZINC000002642113 552143302 /nfs/dbraw/zinc/14/33/02/552143302.db2.gz UODNBBBBFBWLIN-UHFFFAOYSA-N -1 3 563.048 5.956 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1nn3c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]3C(F)(F)F)CCCC2 ZINC000002756510 552178403 /nfs/dbraw/zinc/17/84/03/552178403.db2.gz OODAWVXUHZKNGA-DOTOQJQBSA-N -1 3 584.849 7.024 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000002757448 552178760 /nfs/dbraw/zinc/17/87/60/552178760.db2.gz TWVXWXWWTBLVCL-PBBNMVCDSA-N -1 3 560.046 6.038 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002775325 552186487 /nfs/dbraw/zinc/18/64/87/552186487.db2.gz LZZPYYAOPMYTBQ-QYBDOPJKSA-N -1 3 542.028 5.004 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000002776357 552187201 /nfs/dbraw/zinc/18/72/01/552187201.db2.gz XUXHMRGENPUEKV-XMMPIXPASA-N -1 3 512.002 5.280 50 30 KKEAHM C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1cc(Br)ccc1[O-] ZINC000002855076 552202199 /nfs/dbraw/zinc/20/21/99/552202199.db2.gz MPJXESFOQZUSTC-UHFFFAOYSA-N -1 3 528.457 5.454 50 30 KKEAHM CC(C)(C)c1cc2c(c(-c3cn(/N=C/c4ccccc4)c([N-]C(=O)Nc4ccccc4Cl)n3)c1)CCC2(C)C ZINC000002950519 552228970 /nfs/dbraw/zinc/22/89/70/552228970.db2.gz HYYLMLGETUKLDV-ALQBTCKLSA-N -1 3 540.111 8.251 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1cc3nc(-c4ccc(Cl)c(Cl)c4)cc(C(F)(F)F)n3n1)CCCC2 ZINC000003038195 552272257 /nfs/dbraw/zinc/27/22/57/552272257.db2.gz DYSOLZAYGRGFJE-UHFFFAOYSA-N -1 3 536.366 6.786 50 30 KKEAHM C[C@H]1CCc2c(C#N)c([N-]C(=O)c3cc4nc(-c5ccc(Cl)c(Cl)c5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000003038200 552272315 /nfs/dbraw/zinc/27/23/15/552272315.db2.gz DFAFRBUHSCIIAE-NSHDSACASA-N -1 3 550.393 7.032 50 30 KKEAHM [O-]c1ccc(I)cc1/C=N/c1ccc2oc(-c3cccc(Br)c3)nc2c1 ZINC000003087311 552286343 /nfs/dbraw/zinc/28/63/43/552286343.db2.gz JLBSJUZKEJTZQU-FOKLQQMPSA-N -1 3 519.136 6.318 50 30 KKEAHM CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2s1 ZINC000003097163 552287481 /nfs/dbraw/zinc/28/74/81/552287481.db2.gz GKKNZYOHDUDLJL-KBVAKVRCSA-N -1 3 525.699 7.761 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1[O-] ZINC000003113601 552289845 /nfs/dbraw/zinc/28/98/45/552289845.db2.gz HJSPBRGCKXXMRI-KBKYJPHKSA-N -1 3 530.216 7.101 50 30 KKEAHM Cc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(Br)ccc4[O-])cc3s2)c(C)c1 ZINC000003663356 552407768 /nfs/dbraw/zinc/40/77/68/552407768.db2.gz YJSWVGNSEFTJHC-RPPGKUMJSA-N -1 3 526.481 6.863 50 30 KKEAHM Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(/N=C/c3cc(I)ccc3[O-])cc2s1 ZINC000003664002 552408327 /nfs/dbraw/zinc/40/83/27/552408327.db2.gz ZJFMLVKHVRQAQF-KBKYJPHKSA-N -1 3 593.899 7.050 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C/c3cc(I)ccc3[O-])cc2s1)NCc1ccccc1 ZINC000003664004 552408389 /nfs/dbraw/zinc/40/83/89/552408389.db2.gz FTKPJACGJMAELE-DHRITJCHSA-N -1 3 559.454 5.766 50 30 KKEAHM Cc1cc(C2(c3cc(C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)c(C)c(Br)c1[O-] ZINC000003861479 552420797 /nfs/dbraw/zinc/42/07/97/552420797.db2.gz MRDOFVRMTNWMDA-UHFFFAOYSA-N -1 3 568.283 5.867 50 30 KKEAHM CCCC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c([O-])c1 ZINC000004016067 552426999 /nfs/dbraw/zinc/42/69/99/552426999.db2.gz FVSDJPACEHXABM-RUZDIDTESA-N -1 3 650.676 9.115 50 30 KKEAHM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000004065530 552432394 /nfs/dbraw/zinc/43/23/94/552432394.db2.gz IZHBWZBKHCKFGO-SGANQWHYSA-N -1 3 525.830 6.796 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000004067812 552433023 /nfs/dbraw/zinc/43/30/23/552433023.db2.gz WFHOTQAGTMXRSX-UPCLLVRISA-N -1 3 542.426 5.097 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000004077836 552433310 /nfs/dbraw/zinc/43/33/10/552433310.db2.gz USFZCJNMTIVBHL-AKJBCIBTSA-N -1 3 539.857 7.186 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000004112762 552438416 /nfs/dbraw/zinc/43/84/16/552438416.db2.gz WIYVQIUCFPXCLE-VKGTZQKMSA-N -1 3 596.518 6.409 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000004642000 552470338 /nfs/dbraw/zinc/47/03/38/552470338.db2.gz YZVUUAFCXMKXRH-XRHLQHRESA-N -1 3 538.669 7.009 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000004642000 552470340 /nfs/dbraw/zinc/47/03/40/552470340.db2.gz YZVUUAFCXMKXRH-XRHLQHRESA-N -1 3 538.669 7.009 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)cc3C)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000005355289 552498541 /nfs/dbraw/zinc/49/85/41/552498541.db2.gz BYKXEOZUEXTFEF-DEOSSOPVSA-N -1 3 562.688 6.416 50 30 KKEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C)cc2)cc1C ZINC000005355587 552498903 /nfs/dbraw/zinc/49/89/03/552498903.db2.gz LLJHUJOOSNOTDU-QFIPXVFZSA-N -1 3 520.607 5.427 50 30 KKEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000005355581 552499042 /nfs/dbraw/zinc/49/90/42/552499042.db2.gz LLJHUJOOSNOTDU-JOCHJYFZSA-N -1 3 520.607 5.427 50 30 KKEAHM O=C1[N-]/C(=N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S[C@H]1Cc1cccc(Cl)c1Cl ZINC000006142426 552543537 /nfs/dbraw/zinc/54/35/37/552543537.db2.gz KRMQVOHTSBTKJG-RJVZVWCNSA-N -1 3 512.340 6.436 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(-c3nc4ccccc4[nH]3)cc2)c1[O-] ZINC000006458522 552590109 /nfs/dbraw/zinc/59/01/09/552590109.db2.gz TZYGAODMCDIVER-BRJLIKDPSA-N -1 3 515.205 6.610 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NCc2c3ccccc3cc3ccccc32)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008386547 552992307 /nfs/dbraw/zinc/99/23/07/552992307.db2.gz KVKKFYXBIGGGFX-STKMKYKTSA-N -1 3 562.678 7.682 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CC[C@H](C(C)(C)C)C5)c(Br)c3n2)cc1 ZINC000008430655 553021996 /nfs/dbraw/zinc/02/19/96/553021996.db2.gz YXPMQSLOJDEPKW-HNNXBMFYSA-N -1 3 632.506 7.523 50 30 KKEAHM C=C1[C@H](C(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)[C@@H]1C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000008431388 553022902 /nfs/dbraw/zinc/02/29/02/553022902.db2.gz CTQDSJRNXOQIJW-RNPORBBMSA-N -1 3 630.748 5.284 50 30 KKEAHM C=C1[C@H](C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)[C@@H]1C(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000008431388 553022905 /nfs/dbraw/zinc/02/29/05/553022905.db2.gz CTQDSJRNXOQIJW-RNPORBBMSA-N -1 3 630.748 5.284 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008433249 553028554 /nfs/dbraw/zinc/02/85/54/553028554.db2.gz CPGNKBXILRHJNY-QHCPKHFHSA-N -1 3 548.661 6.026 50 30 KKEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000008433362 553028778 /nfs/dbraw/zinc/02/87/78/553028778.db2.gz RVQDZCVNAXEABN-VWLOTQADSA-N -1 3 560.672 6.408 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000008441696 553041369 /nfs/dbraw/zinc/04/13/69/553041369.db2.gz YHRHIUTWRGBQNM-HHHXNRCGSA-N -1 3 554.624 6.850 50 30 KKEAHM CCOC(=O)c1sc([N-]C(=O)c2sc3nc(C(C)(C)C)cc(C(F)(F)F)c3c2N)c(C#N)c1C ZINC000008451251 553060548 /nfs/dbraw/zinc/06/05/48/553060548.db2.gz YRJPBXHAKHTERP-UHFFFAOYSA-N -1 3 510.563 5.865 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@@H](c3ccc(Br)cc3)C[C@H]4C(F)(F)F)sc2C1 ZINC000008455897 553074293 /nfs/dbraw/zinc/07/42/93/553074293.db2.gz ZDLQNFCZVZXXHR-DJKXOVBDSA-N -1 3 640.957 8.296 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@@H](c3ccc(Br)cc3)C[C@@H]4C(F)(F)F)sc2C1 ZINC000008455899 553074359 /nfs/dbraw/zinc/07/43/59/553074359.db2.gz ZDLQNFCZVZXXHR-LXGCGDOSSA-N -1 3 640.957 8.296 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008738387 553130754 /nfs/dbraw/zinc/13/07/54/553130754.db2.gz BROLIOGUOXDCII-VWLOTQADSA-N -1 3 514.603 6.022 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008738387 553130757 /nfs/dbraw/zinc/13/07/57/553130757.db2.gz BROLIOGUOXDCII-VWLOTQADSA-N -1 3 514.603 6.022 50 30 KKEAHM CCC(=C([O-])NC(Nc1cccc(C)c1)=[NH+]c1nc(=O)cc(CSc2ccc(Cl)cc2)[n-]1)c1ccccc1 ZINC000008767601 553139760 /nfs/dbraw/zinc/13/97/60/553139760.db2.gz ARCRJNQDWCFCJO-VWLOTQADSA-N -1 3 546.096 7.037 50 30 KKEAHM [O-]C(NC=NNc1ccccc1Cl)=C(c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl ZINC000008781910 553144769 /nfs/dbraw/zinc/14/47/69/553144769.db2.gz SOKALFJPMJFQLR-SFHVURJKSA-N -1 3 501.723 6.364 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000008836991 553163459 /nfs/dbraw/zinc/16/34/59/553163459.db2.gz LCTVLKBDYNETHP-DEOSSOPVSA-N -1 3 516.575 5.495 50 30 KKEAHM Cc1ccccc1Nc1nc(N=NCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008872640 553173788 /nfs/dbraw/zinc/17/37/88/553173788.db2.gz LQHLLNUKUYYJIG-LQKURTRISA-N -1 3 551.523 6.190 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3cc(Cl)ccc3O)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872830 553174351 /nfs/dbraw/zinc/17/43/51/553174351.db2.gz RYCKZBPTKFDFCM-LGJNPRDNSA-N -1 3 504.938 5.689 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000008894603 553177643 /nfs/dbraw/zinc/17/76/43/553177643.db2.gz KXMMZJMRNFOSEM-QHCPKHFHSA-N -1 3 502.617 6.268 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC ZINC000008919873 553188981 /nfs/dbraw/zinc/18/89/81/553188981.db2.gz LGZNTVXRJLZVIO-QHCPKHFHSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008974004 553195436 /nfs/dbraw/zinc/19/54/36/553195436.db2.gz RINCIRYZDTZFCP-QHCPKHFHSA-N -1 3 515.547 5.613 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008973763 553195487 /nfs/dbraw/zinc/19/54/87/553195487.db2.gz KGTNDQIIUPTCBM-XMMPIXPASA-N -1 3 516.594 6.524 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008973994 553195543 /nfs/dbraw/zinc/19/55/43/553195543.db2.gz OLKZDBSCVRGNAY-AREMUKBSSA-N -1 3 512.631 6.828 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008973994 553195547 /nfs/dbraw/zinc/19/55/47/553195547.db2.gz OLKZDBSCVRGNAY-AREMUKBSSA-N -1 3 512.631 6.828 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000008996378 553197161 /nfs/dbraw/zinc/19/71/61/553197161.db2.gz WLTPDUXEROEQHU-AREMUKBSSA-N -1 3 526.658 7.002 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000008996378 553197162 /nfs/dbraw/zinc/19/71/62/553197162.db2.gz WLTPDUXEROEQHU-AREMUKBSSA-N -1 3 526.658 7.002 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000008996883 553197465 /nfs/dbraw/zinc/19/74/65/553197465.db2.gz HYNKNKVRGWVTCC-HSZRJFAPSA-N -1 3 504.995 6.358 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009007489 553198133 /nfs/dbraw/zinc/19/81/33/553198133.db2.gz WIHYQSAEIYTZAM-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000009008056 553198473 /nfs/dbraw/zinc/19/84/73/553198473.db2.gz JOADRHRSTYFYRF-HSZRJFAPSA-N -1 3 518.566 5.852 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009123681 553212609 /nfs/dbraw/zinc/21/26/09/553212609.db2.gz RJCJFORACHZHIS-RUZDIDTESA-N -1 3 512.631 6.694 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009123681 553212610 /nfs/dbraw/zinc/21/26/10/553212610.db2.gz RJCJFORACHZHIS-RUZDIDTESA-N -1 3 512.631 6.694 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(O)cc3)nc2c(C)c1 ZINC000009124465 553212800 /nfs/dbraw/zinc/21/28/00/553212800.db2.gz CQGJLYZALSCQQT-CPJLOUKISA-N -1 3 512.587 5.725 50 30 KKEAHM CC(C)CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000009124625 553212991 /nfs/dbraw/zinc/21/29/91/553212991.db2.gz IYVQHWRGNQWVKH-BXKMTCNYSA-N -1 3 504.608 5.674 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000009175194 553216087 /nfs/dbraw/zinc/21/60/87/553216087.db2.gz ZKKXUEZSGRZORB-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000009175194 553216090 /nfs/dbraw/zinc/21/60/90/553216090.db2.gz ZKKXUEZSGRZORB-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009174104 553216171 /nfs/dbraw/zinc/21/61/71/553216171.db2.gz NYRIFOCMIYJKQT-RUZDIDTESA-N -1 3 512.631 6.775 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009174104 553216172 /nfs/dbraw/zinc/21/61/72/553216172.db2.gz NYRIFOCMIYJKQT-RUZDIDTESA-N -1 3 512.631 6.775 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009186768 553217880 /nfs/dbraw/zinc/21/78/80/553217880.db2.gz DUZRZWNDQMQIPG-AREMUKBSSA-N -1 3 526.658 7.084 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009186768 553217882 /nfs/dbraw/zinc/21/78/82/553217882.db2.gz DUZRZWNDQMQIPG-AREMUKBSSA-N -1 3 526.658 7.084 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2OC)cc1 ZINC000009234320 553224888 /nfs/dbraw/zinc/22/48/88/553224888.db2.gz NXRCHPFVROCBDH-RUZDIDTESA-N -1 3 514.603 6.103 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(CC)cc2)nc1C ZINC000009270931 553230452 /nfs/dbraw/zinc/23/04/52/553230452.db2.gz NERHQMWLRVKWAK-JOCHJYFZSA-N -1 3 520.607 5.291 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000009292224 553234809 /nfs/dbraw/zinc/23/48/09/553234809.db2.gz IXMSPMNVOYHCLU-OYLFLEFRSA-N -1 3 516.619 5.884 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009292459 553235148 /nfs/dbraw/zinc/23/51/48/553235148.db2.gz QHENEMAXFPOTIF-LMKMVOKYSA-N -1 3 512.587 5.720 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009308714 553237720 /nfs/dbraw/zinc/23/77/20/553237720.db2.gz FFLWWJSHRIQDMK-WGDIFIGCSA-N -1 3 510.615 6.273 50 30 KKEAHM CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009308714 553237721 /nfs/dbraw/zinc/23/77/21/553237721.db2.gz FFLWWJSHRIQDMK-WGDIFIGCSA-N -1 3 510.615 6.273 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(F)cc3)sc2c1 ZINC000009358008 553247198 /nfs/dbraw/zinc/24/71/98/553247198.db2.gz ZLMADZVKLURLTD-OYLFLEFRSA-N -1 3 500.551 5.850 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccs3)nc2c(C)c1 ZINC000009357964 553247243 /nfs/dbraw/zinc/24/72/43/553247243.db2.gz VDNPRBBEBHMMNR-CMJOXMDJSA-N -1 3 502.617 6.081 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccs3)nc2c(C)c1 ZINC000009357964 553247244 /nfs/dbraw/zinc/24/72/44/553247244.db2.gz VDNPRBBEBHMMNR-CMJOXMDJSA-N -1 3 502.617 6.081 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000009360117 553248149 /nfs/dbraw/zinc/24/81/49/553248149.db2.gz LXKXCRQYJLHYDN-PUAOIOHZSA-N -1 3 514.578 6.159 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000009361218 553248865 /nfs/dbraw/zinc/24/88/65/553248865.db2.gz ZKTPWNJQONFAGQ-XMMPIXPASA-N -1 3 514.603 6.022 50 30 KKEAHM COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000009361218 553248867 /nfs/dbraw/zinc/24/88/67/553248867.db2.gz ZKTPWNJQONFAGQ-XMMPIXPASA-N -1 3 514.603 6.022 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000009374774 553250955 /nfs/dbraw/zinc/25/09/55/553250955.db2.gz DHHOLAKJHAMZFD-IVCQMTBJSA-N -1 3 514.578 6.159 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009461421 553267564 /nfs/dbraw/zinc/26/75/64/553267564.db2.gz MVKRNUNAEWKDEA-RUZDIDTESA-N -1 3 514.603 6.185 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3cnn4c3nc(-c3ccco3)cc4C(F)(F)F)sc2C1 ZINC000009775331 553303781 /nfs/dbraw/zinc/30/37/81/553303781.db2.gz VBQXZZGBNYFSRN-ZDUSSCGKSA-N -1 3 513.545 6.345 50 30 KKEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000009994089 553324414 /nfs/dbraw/zinc/32/44/14/553324414.db2.gz KUXHZVGZUWOTPU-JOCHJYFZSA-N -1 3 518.591 5.203 50 30 KKEAHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCc1ccccc1 ZINC000012346834 553358828 /nfs/dbraw/zinc/35/88/28/553358828.db2.gz TXTNDKPSVUPXTG-MHZLTWQESA-N -1 3 521.617 5.954 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(OC(C)C)cc3)sc2c1 ZINC000013570608 553473609 /nfs/dbraw/zinc/47/36/09/553473609.db2.gz HSICJYNNXGLUJQ-SANMLTNESA-N -1 3 512.631 6.737 50 30 KKEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)sc2C1 ZINC000016609397 553569164 /nfs/dbraw/zinc/56/91/64/553569164.db2.gz YZMISIKFQAJARG-GFCCVEGCSA-N -1 3 500.443 5.894 50 30 KKEAHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4ccc(Br)cc4)o3)sc2C1 ZINC000016609400 553569181 /nfs/dbraw/zinc/56/91/81/553569181.db2.gz YZMISIKFQAJARG-LBPRGKRZSA-N -1 3 500.443 5.894 50 30 KKEAHM COc1cc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(Br)c1[O-] ZINC000016677414 553571680 /nfs/dbraw/zinc/57/16/80/553571680.db2.gz YZXYVMADWYKENE-BUNZEZOSSA-N -1 3 509.425 5.836 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000016729746 553575995 /nfs/dbraw/zinc/57/59/95/553575995.db2.gz UZUKVNSHNBZMPL-JOCHJYFZSA-N -1 3 504.608 5.743 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccncc4)[C@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000016736514 553579080 /nfs/dbraw/zinc/57/90/80/553579080.db2.gz ZIXOVIOHAYCLJK-AREMUKBSSA-N -1 3 527.646 6.516 50 30 KKEAHM C=C(C)Cn1c(SCc2nc3c(c(=O)[n-]2)C2(CCCCC2)Cc2ccccc2-3)nc2ccccc2c1=O ZINC000017179651 553590104 /nfs/dbraw/zinc/59/01/04/553590104.db2.gz KYJRCWKAFJUFIE-UHFFFAOYSA-N -1 3 510.663 5.773 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc(-c2ccccc2)cc1 ZINC000018197671 553609006 /nfs/dbraw/zinc/60/90/06/553609006.db2.gz ZCLBIQJIPMMAFB-FIPFOOKPSA-N -1 3 515.638 6.852 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2sccc2C)cc1OC ZINC000018198575 553609501 /nfs/dbraw/zinc/60/95/01/553609501.db2.gz BMDZHRUFEDMYPY-BVZFJXPGSA-N -1 3 513.619 5.511 50 30 KKEAHM C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc4c(c([O-])c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc1OC ZINC000079192552 553668587 /nfs/dbraw/zinc/66/85/87/553668587.db2.gz OFMYWHBYBLTYQF-XURYWTMJSA-N -1 3 548.632 6.279 50 30 KKEAHM CCOC(=O)[C@@]([O-])(c1ccc(NC(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)c(C)c1)C(F)(F)F ZINC000095725703 553710779 /nfs/dbraw/zinc/71/07/79/553710779.db2.gz RPKKROYKJWTCAO-IBGZPJMESA-N -1 3 560.413 5.279 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000097939709 553760413 /nfs/dbraw/zinc/76/04/13/553760413.db2.gz ZMXCQPSKYTVKEP-QUGAMOGWSA-N -1 3 602.547 5.830 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000097939710 553760489 /nfs/dbraw/zinc/76/04/89/553760489.db2.gz ZMXCQPSKYTVKEP-MRDQGFSESA-N -1 3 602.547 5.830 50 30 KKEAHM CN(C)c1ccc(/C=N/N=C2\SC(=N\c3ccccc3)/C(=N\c3ccccc3)N2c2ccccc2)c([O-])c1 ZINC000097944563 553770107 /nfs/dbraw/zinc/77/01/07/553770107.db2.gz AUUYACATBKNECZ-BSQBJAGSSA-N -1 3 518.646 6.862 50 30 KKEAHM Cc1ccc(CSc2nnc(N3C(=O)C([O-])=C(C(=O)C=Cc4ccccc4)[C@H]3c3cccnc3)s2)cc1 ZINC000097946749 553781587 /nfs/dbraw/zinc/78/15/87/553781587.db2.gz AQIDXHJXZXUOFT-XIQMRYHBSA-N -1 3 526.643 5.716 50 30 KKEAHM Cc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C([O-])C=Cc4ccccc4)[C@H]3c3cccnc3)s2)cc1 ZINC000097946749 553781592 /nfs/dbraw/zinc/78/15/92/553781592.db2.gz AQIDXHJXZXUOFT-XIQMRYHBSA-N -1 3 526.643 5.716 50 30 KKEAHM CCCCCCCCCCCCCCCCn1c2ccccc2nc1NCc1cc(Br)ccc1[O-] ZINC000097951401 553808879 /nfs/dbraw/zinc/80/88/79/553808879.db2.gz QMLRCYPFQIDCDO-UHFFFAOYSA-N -1 3 542.606 9.598 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc(Br)c3)nc2c(C)c1 ZINC000097951813 553811492 /nfs/dbraw/zinc/81/14/92/553811492.db2.gz ABDULZNRKDORAP-JOCHJYFZSA-N -1 3 519.420 6.459 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cccc(Br)c3)sc2c1 ZINC000097952284 553814526 /nfs/dbraw/zinc/81/45/26/553814526.db2.gz LHKBRLFQZACPHF-QFIPXVFZSA-N -1 3 519.420 6.404 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1OC ZINC000097952286 553814815 /nfs/dbraw/zinc/81/48/15/553814815.db2.gz BLKJVNYTSRDRDJ-SANMLTNESA-N -1 3 544.629 6.058 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000097952522 553816307 /nfs/dbraw/zinc/81/63/07/553816307.db2.gz OUHYDTKCLCJREC-HHHXNRCGSA-N -1 3 542.657 6.828 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(CC)cc3)sc2c1 ZINC000097953076 553819060 /nfs/dbraw/zinc/81/90/60/553819060.db2.gz RHWRTWVGDUFXGD-SANMLTNESA-N -1 3 542.613 5.812 50 30 KKEAHM [O-]c1ccc(Br)cc1C(C[C@@H](NNc1ccccc1)c1ccc(F)cc1)=NNc1ccccc1 ZINC000026534192 553819420 /nfs/dbraw/zinc/81/94/20/553819420.db2.gz CRDLHLNGBKYTBY-OOCQWHAFSA-N -1 3 519.418 6.858 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000097954999 553827134 /nfs/dbraw/zinc/82/71/34/553827134.db2.gz ZSTPJSPASHUBDN-OYLFLEFRSA-N -1 3 532.618 5.549 50 30 KKEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000097955024 553827506 /nfs/dbraw/zinc/82/75/06/553827506.db2.gz HXKXCGDYAOBFQG-QMTYFTJSSA-N -1 3 545.060 7.179 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000097955040 553828017 /nfs/dbraw/zinc/82/80/17/553828017.db2.gz KFSUTYYSYOISJL-CPJLOUKISA-N -1 3 546.645 5.939 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 ZINC000097955096 553828306 /nfs/dbraw/zinc/82/83/06/553828306.db2.gz MUOTXTXHMXSLDV-SGANQWHYSA-N -1 3 528.586 5.507 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 ZINC000097955095 553828337 /nfs/dbraw/zinc/82/83/37/553828337.db2.gz MUOTXTXHMXSLDV-ODCWNRFASA-N -1 3 528.586 5.507 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000097955085 553828370 /nfs/dbraw/zinc/82/83/70/553828370.db2.gz IOMDXLIZGUSVTP-XGCWNURASA-N -1 3 540.641 6.535 50 30 KKEAHM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000097955114 553828676 /nfs/dbraw/zinc/82/86/76/553828676.db2.gz IZJZSYDKKSZKQN-DXPJPUQTSA-N -1 3 542.632 6.839 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000097955123 553828787 /nfs/dbraw/zinc/82/87/87/553828787.db2.gz XGMGPSDZBMMGRY-AKJBCIBTSA-N -1 3 542.613 5.734 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1 ZINC000097955232 553830315 /nfs/dbraw/zinc/83/03/15/553830315.db2.gz REEXOHVOGRQKHE-GSTQUKTASA-N -1 3 648.737 7.389 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097955259 553830378 /nfs/dbraw/zinc/83/03/78/553830378.db2.gz FSWZYYONRZLUSZ-XRHLQHRESA-N -1 3 538.625 6.276 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000097955588 553831505 /nfs/dbraw/zinc/83/15/05/553831505.db2.gz OBWWPUGFELGZCX-DXPJPUQTSA-N -1 3 542.613 5.810 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000097955629 553832068 /nfs/dbraw/zinc/83/20/68/553832068.db2.gz ATCIFEOOTWDWKI-PKHCJMHPSA-N -1 3 604.684 6.990 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000097955687 553832685 /nfs/dbraw/zinc/83/26/85/553832685.db2.gz PYEUIRYLLVTZGS-MYYSRTQBSA-N -1 3 527.558 5.619 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097955681 553832695 /nfs/dbraw/zinc/83/26/95/553832695.db2.gz OXBUWBPABFFGEW-MYUZEXMDSA-N -1 3 540.641 6.500 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097955680 553832706 /nfs/dbraw/zinc/83/27/06/553832706.db2.gz OXBUWBPABFFGEW-XRHLQHRESA-N -1 3 540.641 6.500 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000097955691 553832716 /nfs/dbraw/zinc/83/27/16/553832716.db2.gz LBSUXIAXGXSGIQ-SGANQWHYSA-N -1 3 531.033 6.618 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000097955693 553832857 /nfs/dbraw/zinc/83/28/57/553832857.db2.gz AIEXQUWTZBIGOD-WNSKOXEYSA-N -1 3 532.618 5.468 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097955718 553833219 /nfs/dbraw/zinc/83/32/19/553833219.db2.gz CUFKJRYYJSMKSC-XRHLQHRESA-N -1 3 540.641 6.500 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000097955749 553833631 /nfs/dbraw/zinc/83/36/31/553833631.db2.gz VCIJWGKXDIGZOC-CPJLOUKISA-N -1 3 541.585 5.928 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(CC)cc2)nc1C ZINC000097956853 553842635 /nfs/dbraw/zinc/84/26/35/553842635.db2.gz AUSBMIBQPFLGCQ-QHCPKHFHSA-N -1 3 532.618 5.457 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2ccc(C)cc2)nc1C ZINC000097956880 553842950 /nfs/dbraw/zinc/84/29/50/553842950.db2.gz KOTKKWBOEHDFQG-NDEPHWFRSA-N -1 3 594.689 6.773 50 30 KKEAHM CCCCCN(CCCCC)c1nc(N=NCc2cc(Br)ccc2[O-])nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000097965396 553904512 /nfs/dbraw/zinc/90/45/12/553904512.db2.gz WUZMWORUHHVOCM-XAZZYMPDSA-N -1 3 615.417 6.845 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967231 553915362 /nfs/dbraw/zinc/91/53/62/553915362.db2.gz AOTJTDZCRFGVMY-HMILPKGGSA-N -1 3 554.668 6.808 50 30 KKEAHM CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967231 553915364 /nfs/dbraw/zinc/91/53/64/553915364.db2.gz AOTJTDZCRFGVMY-HMILPKGGSA-N -1 3 554.668 6.808 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000097967453 553918378 /nfs/dbraw/zinc/91/83/78/553918378.db2.gz AUVUHUUSWSYYMU-KEEVHDRGSA-N -1 3 598.721 7.226 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097967440 553918532 /nfs/dbraw/zinc/91/85/32/553918532.db2.gz MDEUDPYMMFEUJI-XBBWARJSSA-N -1 3 582.678 6.675 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097967599 553920632 /nfs/dbraw/zinc/92/06/32/553920632.db2.gz LMJKMAVCZXWNGS-QJWGWKRISA-N -1 3 628.747 7.379 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000097967700 553921786 /nfs/dbraw/zinc/92/17/86/553921786.db2.gz ZQVMHQJFPSCQQG-SOKVYYICSA-N -1 3 586.666 6.045 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1 ZINC000097967782 553922968 /nfs/dbraw/zinc/92/29/68/553922968.db2.gz ANYVRNIVOJHQBM-JXNPFXPLSA-N -1 3 662.764 7.779 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000097967818 553923685 /nfs/dbraw/zinc/92/36/85/553923685.db2.gz XQBAFDRHSSGQHK-PKHCJMHPSA-N -1 3 604.684 6.990 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000097968160 553928459 /nfs/dbraw/zinc/92/84/59/553928459.db2.gz WKWRSWGKHUOIBH-WGDIFIGCSA-N -1 3 560.672 6.329 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097968348 553930906 /nfs/dbraw/zinc/93/09/06/553930906.db2.gz QMZDGQSIGVMSPD-CBZJRKILSA-N -1 3 554.624 5.976 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCC)c(OCC)c3)sc2c1 ZINC000097969316 553939755 /nfs/dbraw/zinc/93/97/55/553939755.db2.gz YUAOKSKFRFCXMM-RBSBEOHCSA-N -1 3 600.693 6.599 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969654 553943478 /nfs/dbraw/zinc/94/34/78/553943478.db2.gz PFNATTCVDSWBML-WENCNXQZSA-N -1 3 596.705 6.983 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000097969787 553945100 /nfs/dbraw/zinc/94/51/00/553945100.db2.gz QBRQTJXJXWANIU-NHOCJEJCSA-N -1 3 646.765 7.997 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000097969956 553947238 /nfs/dbraw/zinc/94/72/38/553947238.db2.gz YGJCBRPRXSFJQS-NDEPHWFRSA-N -1 3 570.667 6.584 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097969986 553947700 /nfs/dbraw/zinc/94/77/00/553947700.db2.gz QYCCUQNGZKWEFR-KTBRYMIGSA-N -1 3 642.774 7.769 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000097970013 553948152 /nfs/dbraw/zinc/94/81/52/553948152.db2.gz BYDHMMQIFBWTPU-URAOTHONSA-N -1 3 582.722 7.444 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000097970013 553948154 /nfs/dbraw/zinc/94/81/54/553948154.db2.gz BYDHMMQIFBWTPU-URAOTHONSA-N -1 3 582.722 7.444 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(Br)cc3)nc2c(C)c1 ZINC000097970025 553948449 /nfs/dbraw/zinc/94/84/49/553948449.db2.gz HDDYFAXHNWBCIC-IVCQMTBJSA-N -1 3 575.484 6.782 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097970051 553948537 /nfs/dbraw/zinc/94/85/37/553948537.db2.gz MIZNNHGNNNFTBP-KEEVHDRGSA-N -1 3 598.721 7.370 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970143 553949993 /nfs/dbraw/zinc/94/99/93/553949993.db2.gz IHLFPWCEMTYDJB-WRHNGFHOSA-N -1 3 570.667 6.427 50 30 KKEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc1 ZINC000097970234 553951285 /nfs/dbraw/zinc/95/12/85/553951285.db2.gz DONRJXXMKFYYOL-ROTAYESASA-N -1 3 633.795 8.213 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000097970259 553951670 /nfs/dbraw/zinc/95/16/70/553951670.db2.gz SCCQWLJYDLEKDJ-JCOAXYOVSA-N -1 3 588.685 7.290 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000097970261 553951695 /nfs/dbraw/zinc/95/16/95/553951695.db2.gz SCCQWLJYDLEKDJ-ROTAYESASA-N -1 3 588.685 7.290 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000097970262 553951709 /nfs/dbraw/zinc/95/17/09/553951709.db2.gz SCCQWLJYDLEKDJ-UKPGIYTDSA-N -1 3 588.685 7.290 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097970332 553952392 /nfs/dbraw/zinc/95/23/92/553952392.db2.gz NNGGFUBNPWOUDQ-JRPXNJEYSA-N -1 3 582.722 7.588 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970386 553953305 /nfs/dbraw/zinc/95/33/05/553953305.db2.gz KFECRSFUEKRBRF-XGCWNURASA-N -1 3 556.640 6.037 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970385 553953413 /nfs/dbraw/zinc/95/34/13/553953413.db2.gz KFECRSFUEKRBRF-SOKVYYICSA-N -1 3 556.640 6.037 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097970580 553955936 /nfs/dbraw/zinc/95/59/36/553955936.db2.gz QULRYCOPLJCSQP-QTEAWJPNSA-N -1 3 612.704 6.765 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097970567 553956018 /nfs/dbraw/zinc/95/60/18/553956018.db2.gz FSZLIGBAXAQBIQ-SLQAJWMNSA-N -1 3 584.694 6.899 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(Oc4ccccc4)c3)nc2c(C)c1 ZINC000097970612 553956234 /nfs/dbraw/zinc/95/62/34/553956234.db2.gz FEMQRVTYPGSWBZ-ROTAYESASA-N -1 3 588.685 7.812 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2ccc(I)cc2)c(OC)c1 ZINC000097970963 553959755 /nfs/dbraw/zinc/95/97/55/553959755.db2.gz ZTJNHBCMYAKPGX-QYJJAPCQSA-N -1 3 567.379 5.491 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccc(I)cc2)c(OC)c1 ZINC000097970963 553959760 /nfs/dbraw/zinc/95/97/60/553959760.db2.gz ZTJNHBCMYAKPGX-QYJJAPCQSA-N -1 3 567.379 5.491 50 30 KKEAHM N#Cc1c([N-]c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000097984868 554018877 /nfs/dbraw/zinc/01/88/77/554018877.db2.gz PCSOJCCPAMCGHL-UHFFFAOYSA-N -1 3 562.677 7.494 50 30 KKEAHM CC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c([O-])c1 ZINC000098044969 554130004 /nfs/dbraw/zinc/13/00/04/554130004.db2.gz GJVFPXBDZTWODC-QFIPXVFZSA-N -1 3 622.622 8.335 50 30 KKEAHM CC(C)(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000098046611 554141583 /nfs/dbraw/zinc/14/15/83/554141583.db2.gz PSQARSYRQYYXFZ-VWLOTQADSA-N -1 3 561.059 6.801 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000098046622 554141610 /nfs/dbraw/zinc/14/16/10/554141610.db2.gz LXJRWIGZIRQUKE-MUUNZHRXSA-N -1 3 570.667 6.728 50 30 KKEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000098050337 554174103 /nfs/dbraw/zinc/17/41/03/554174103.db2.gz JFNAWINUBDSSKT-DEOSSOPVSA-N -1 3 546.645 6.018 50 30 KKEAHM COc1ccc(Br)cc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1 ZINC000100028295 554184145 /nfs/dbraw/zinc/18/41/45/554184145.db2.gz RCQKSQTXRZCAPU-AFUMVMLFSA-N -1 3 535.362 5.484 50 30 KKEAHM COc1ccc(CCNC(=O)CSc2nc3ccc(/N=C/c4c([O-])ccc5ccccc54)cc3s2)cc1OC ZINC000100057866 554197075 /nfs/dbraw/zinc/19/70/75/554197075.db2.gz GNGVJGWNIYRITM-VTNSRFBWSA-N -1 3 557.697 6.374 50 30 KKEAHM COc1ccc(CCNC(=O)CSc2nc3ccc(/N=C/c4cc(Br)ccc4[O-])cc3s2)cc1OC ZINC000100057556 554197110 /nfs/dbraw/zinc/19/71/10/554197110.db2.gz PMUCOZSXLIQPOD-IPPBACCNSA-N -1 3 586.533 5.983 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000100076620 554204486 /nfs/dbraw/zinc/20/44/86/554204486.db2.gz CIZHBHLDOQFAAS-IQGLISFBSA-N -1 3 540.454 5.868 50 30 KKEAHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C(/c1cccc(O)c1)N1CCOCC1 ZINC000100167187 554237376 /nfs/dbraw/zinc/23/73/76/554237376.db2.gz HCMDPOXZHKCKNA-DQSJHHFOSA-N -1 3 509.757 5.787 50 30 KKEAHM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000100241705 554260726 /nfs/dbraw/zinc/26/07/26/554260726.db2.gz CKOVNHQXOXCNQX-OBGMXFBLSA-N -1 3 504.380 6.030 50 30 KKEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000100241705 554260728 /nfs/dbraw/zinc/26/07/28/554260728.db2.gz CKOVNHQXOXCNQX-OBGMXFBLSA-N -1 3 504.380 6.030 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2ccc(I)cc2)ccc1O ZINC000100297676 554289157 /nfs/dbraw/zinc/28/91/57/554289157.db2.gz YLOTVTIMTLLIML-XCBPRYKJSA-N -1 3 553.352 5.188 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccc(I)cc2)ccc1O ZINC000100297676 554289162 /nfs/dbraw/zinc/28/91/62/554289162.db2.gz YLOTVTIMTLLIML-XCBPRYKJSA-N -1 3 553.352 5.188 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2ccc(I)cc2)c(OC)c1 ZINC000100331883 554314056 /nfs/dbraw/zinc/31/40/56/554314056.db2.gz NDRIKWDYFCQXPW-AJQOZTQRSA-N -1 3 567.379 5.491 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccc(I)cc2)c(OC)c1 ZINC000100331883 554314059 /nfs/dbraw/zinc/31/40/59/554314059.db2.gz NDRIKWDYFCQXPW-AJQOZTQRSA-N -1 3 567.379 5.491 50 30 KKEAHM COc1ccc(Nc2nc(N=NCc3cc(Br)ccc3O)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000049605243 554323994 /nfs/dbraw/zinc/32/39/94/554323994.db2.gz JNCYFBTYCCIXKB-DHRITJCHSA-N -1 3 551.361 5.190 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000053306336 554333935 /nfs/dbraw/zinc/33/39/35/554333935.db2.gz XRVKIGIYXWDWRI-SANMLTNESA-N -1 3 528.630 6.610 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053306782 554334189 /nfs/dbraw/zinc/33/41/89/554334189.db2.gz WVMKZACDBFACGN-HHHXNRCGSA-N -1 3 556.640 6.256 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000053307023 554334717 /nfs/dbraw/zinc/33/47/17/554334717.db2.gz ZWCUKDWTKZHKFP-AREMUKBSSA-N -1 3 558.612 5.566 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(Br)cc3)nc2c(C)c1 ZINC000053319227 554336797 /nfs/dbraw/zinc/33/67/97/554336797.db2.gz LLTHEJJZKISHMK-JOCHJYFZSA-N -1 3 519.420 6.459 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000053319234 554336949 /nfs/dbraw/zinc/33/69/49/554336949.db2.gz BMTLFIBQJUPEDI-CLYVBNDRSA-N -1 3 538.625 6.276 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000053319406 554337911 /nfs/dbraw/zinc/33/79/11/554337911.db2.gz MUOTXTXHMXSLDV-MQNRADLISA-N -1 3 528.586 5.507 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000053319473 554338275 /nfs/dbraw/zinc/33/82/75/554338275.db2.gz JCGYBDPBRZBXCE-VWLOTQADSA-N -1 3 528.630 6.394 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000053319533 554338716 /nfs/dbraw/zinc/33/87/16/554338716.db2.gz SPKSJKUFLQCGSW-MUUNZHRXSA-N -1 3 570.667 6.728 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000053333536 554339341 /nfs/dbraw/zinc/33/93/41/554339341.db2.gz VZHSGBIUCMPMSO-AKJBCIBTSA-N -1 3 542.613 5.815 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000053332856 554339388 /nfs/dbraw/zinc/33/93/88/554339388.db2.gz FPOLTNCYAIRVQD-SANMLTNESA-N -1 3 558.612 5.484 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000053333876 554339765 /nfs/dbraw/zinc/33/97/65/554339765.db2.gz UUQHZQJXSWIVSX-RUZDIDTESA-N -1 3 530.602 5.809 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000053339016 554343289 /nfs/dbraw/zinc/34/32/89/554343289.db2.gz XGOVKCLNTFDQAJ-MUUNZHRXSA-N -1 3 586.666 6.346 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000053340413 554344168 /nfs/dbraw/zinc/34/41/68/554344168.db2.gz HSOIHINZNUROPX-AREMUKBSSA-N -1 3 542.657 6.784 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@H]1c1ccccc1F ZINC000100455068 554395974 /nfs/dbraw/zinc/39/59/74/554395974.db2.gz PMYKMKWQXAZFAQ-VOCPSOEZSA-N -1 3 525.317 5.613 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@@H](c2ccccc2F)C1=C([O-])C=Cc1ccccc1 ZINC000100455068 554395976 /nfs/dbraw/zinc/39/59/76/554395976.db2.gz PMYKMKWQXAZFAQ-VOCPSOEZSA-N -1 3 525.317 5.613 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000100564885 554419385 /nfs/dbraw/zinc/41/93/85/554419385.db2.gz BYWFUOMQBBBQDB-WVXBCFDCSA-N -1 3 602.525 6.701 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000100574764 554422472 /nfs/dbraw/zinc/42/24/72/554422472.db2.gz OEKHYMITKWDPSF-UZTOHYMASA-N -1 3 566.492 6.401 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000100575829 554423068 /nfs/dbraw/zinc/42/30/68/554423068.db2.gz GQVXBPXINIRPHX-NSYGIPOTSA-N -1 3 530.448 6.411 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000100575931 554423446 /nfs/dbraw/zinc/42/34/46/554423446.db2.gz SWVPUIXWWBFFLM-NSYGIPOTSA-N -1 3 562.515 6.366 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000100581871 554425030 /nfs/dbraw/zinc/42/50/30/554425030.db2.gz KUGJLGNERNTKLS-NSYGIPOTSA-N -1 3 606.966 6.475 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000100593364 554429448 /nfs/dbraw/zinc/42/94/48/554429448.db2.gz UWEVPHGZEHMWST-QUGAMOGWSA-N -1 3 586.479 5.495 50 30 KKEAHM O=C([N-]c1nc2ccccc2n1Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100658712 554438181 /nfs/dbraw/zinc/43/81/81/554438181.db2.gz RGZQFGMYWACYLE-UHFFFAOYSA-N -1 3 569.321 6.762 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000100681098 554447198 /nfs/dbraw/zinc/44/71/98/554447198.db2.gz GGUHJXNZORSMFN-DEOSSOPVSA-N -1 3 562.688 6.497 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000100691566 554450160 /nfs/dbraw/zinc/45/01/60/554450160.db2.gz OBBARAORXXPLLL-WINIVTDRSA-N -1 3 572.123 6.111 50 30 KKEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C(C)(C)C)on2)cc1 ZINC000101062629 554570713 /nfs/dbraw/zinc/57/07/13/554570713.db2.gz VAALXLODCWUHSS-AYWGPLOBSA-N -1 3 523.427 6.484 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(Br)c2)cc1 ZINC000101100182 554586847 /nfs/dbraw/zinc/58/68/47/554586847.db2.gz XXWNHTXNIFEWLG-MOBKVPTQSA-N -1 3 519.420 6.302 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc(Br)c3)nc2c(C)c1 ZINC000101101652 554638774 /nfs/dbraw/zinc/63/87/74/554638774.db2.gz LWNPYKKVOQDGHN-IAMBOQNYSA-N -1 3 519.420 6.302 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OCC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000101294082 554710645 /nfs/dbraw/zinc/71/06/45/554710645.db2.gz WPODKPCVNNRLGQ-UUALVTFQSA-N -1 3 540.641 6.449 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(OCC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000101294083 554710688 /nfs/dbraw/zinc/71/06/88/554710688.db2.gz WPODKPCVNNRLGQ-ONQGDUAMSA-N -1 3 540.641 6.449 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000101294250 554710983 /nfs/dbraw/zinc/71/09/83/554710983.db2.gz DQQNPDMITVQYGI-QBTYMPIYSA-N -1 3 554.624 5.819 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000101310259 554717341 /nfs/dbraw/zinc/71/73/41/554717341.db2.gz JJASZBMSRDAAFW-HWTUVFLMSA-N -1 3 582.678 6.518 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000101313901 554722517 /nfs/dbraw/zinc/72/25/17/554722517.db2.gz DWWUSAYEPIEKOY-XXASTYAFSA-N -1 3 554.624 5.875 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000101316571 554723571 /nfs/dbraw/zinc/72/35/71/554723571.db2.gz UYCHDWNIUWOMOU-WKUSSTJHSA-N -1 3 568.651 6.210 50 30 KKEAHM CCCc1nnc(N2C(=O)C(=O)C(=C([O-])c3sc(-c4ccccc4)nc3C)[C@H]2c2ccc(CC)cc2)s1 ZINC000101344545 554736931 /nfs/dbraw/zinc/73/69/31/554736931.db2.gz NZQHTEODMYBTGX-JOCHJYFZSA-N -1 3 530.675 6.268 50 30 KKEAHM C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCCCC)cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000101349871 554738096 /nfs/dbraw/zinc/73/80/96/554738096.db2.gz WGEJZRNOFPERSU-UHFFFAOYSA-N -1 3 545.459 5.287 50 30 KKEAHM CCCCCCCCCCCCCCCCNC(=O)c1cc(OCCOCCO)c2ccccc2c1[O-] ZINC000101904922 554848365 /nfs/dbraw/zinc/84/83/65/554848365.db2.gz CKSLVGVAULEYDY-UHFFFAOYSA-N -1 3 515.735 7.144 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000102051011 554871189 /nfs/dbraw/zinc/87/11/89/554871189.db2.gz BHQURDSBWVRBDD-IADCTJSHSA-N -1 3 545.664 6.764 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(Br)ccc2[O-])cc1OC ZINC000102051855 554871460 /nfs/dbraw/zinc/87/14/60/554871460.db2.gz GITFAFDJDMMGTP-SLQAJWMNSA-N -1 3 586.486 6.624 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2cccc(Cl)c2Cl)cc1OC ZINC000102052813 554871996 /nfs/dbraw/zinc/87/19/96/554871996.db2.gz KRZXQJHRIMCNHK-GKVSMKOHSA-N -1 3 562.453 6.448 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000102076820 554875092 /nfs/dbraw/zinc/87/50/92/554875092.db2.gz VLQNBEZUFZVMMW-DFXXOVSGSA-N -1 3 570.667 6.427 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000102076781 554875153 /nfs/dbraw/zinc/87/51/53/554875153.db2.gz HGXYRFXDNVVVOH-IQKFOVTFSA-N -1 3 584.694 6.736 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102483851 554937692 /nfs/dbraw/zinc/93/76/92/554937692.db2.gz SOYUDVXGWWMOBB-HOGKFDNTSA-N -1 3 504.633 6.290 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102485522 554938249 /nfs/dbraw/zinc/93/82/49/554938249.db2.gz SNHPLTDNFDAGEC-IAMBOQNYSA-N -1 3 504.564 5.458 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102495115 554940360 /nfs/dbraw/zinc/94/03/60/554940360.db2.gz WFCYLEYMDSWMGB-DHJMZRGKSA-N -1 3 526.658 6.846 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102495115 554940362 /nfs/dbraw/zinc/94/03/62/554940362.db2.gz WFCYLEYMDSWMGB-DHJMZRGKSA-N -1 3 526.658 6.846 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102504750 554944370 /nfs/dbraw/zinc/94/43/70/554944370.db2.gz KGVPGJOWSHCUQJ-ZZIWUOEGSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102504750 554944372 /nfs/dbraw/zinc/94/43/72/554944372.db2.gz KGVPGJOWSHCUQJ-ZZIWUOEGSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102515680 554947971 /nfs/dbraw/zinc/94/79/71/554947971.db2.gz CWOLWVBQOAVROD-ZZIWUOEGSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102515680 554947974 /nfs/dbraw/zinc/94/79/74/554947974.db2.gz CWOLWVBQOAVROD-ZZIWUOEGSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102521592 554949642 /nfs/dbraw/zinc/94/96/42/554949642.db2.gz GYXMAQUDPLMOLY-ZZIWUOEGSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102521592 554949644 /nfs/dbraw/zinc/94/96/44/554949644.db2.gz GYXMAQUDPLMOLY-ZZIWUOEGSA-N -1 3 500.576 5.557 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102528079 554952727 /nfs/dbraw/zinc/95/27/27/554952727.db2.gz ZDXCHCNXIAKOEM-IUKMQXEJSA-N -1 3 514.603 6.028 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102538558 554956528 /nfs/dbraw/zinc/95/65/28/554956528.db2.gz JRXMEKUHXKDWEB-XTZYZTJQSA-N -1 3 552.324 5.382 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])C=Cc1ccccc1 ZINC000102538558 554956530 /nfs/dbraw/zinc/95/65/30/554956530.db2.gz JRXMEKUHXKDWEB-XTZYZTJQSA-N -1 3 552.324 5.382 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000102547367 554959996 /nfs/dbraw/zinc/95/99/96/554959996.db2.gz YQGVPOXGPYWRII-DHJMZRGKSA-N -1 3 574.655 5.882 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102550173 554961275 /nfs/dbraw/zinc/96/12/75/554961275.db2.gz XXCKYHABQAHDNN-PDZZUNKHSA-N -1 3 586.666 6.052 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102550165 554961288 /nfs/dbraw/zinc/96/12/88/554961288.db2.gz XXCKYHABQAHDNN-JOMJOIQHSA-N -1 3 586.666 6.052 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102549926 554961304 /nfs/dbraw/zinc/96/13/04/554961304.db2.gz DTHIODGYPLTDIV-FLJNSMSWSA-N -1 3 600.693 6.442 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102550007 554961325 /nfs/dbraw/zinc/96/13/25/554961325.db2.gz RHGCYTDVJKCSHW-IUKMQXEJSA-N -1 3 576.627 5.274 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102551881 554962495 /nfs/dbraw/zinc/96/24/95/554962495.db2.gz LNHZPCFIJGPVSW-WYNCGZBVSA-N -1 3 554.668 6.733 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(Br)cc3)sc2c1 ZINC000102553808 554963403 /nfs/dbraw/zinc/96/34/03/554963403.db2.gz UVZJCMZPIMCJNB-AIKCTZLLSA-N -1 3 561.457 6.317 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000102558223 554965693 /nfs/dbraw/zinc/96/56/93/554965693.db2.gz HAHPEXHKRBPKDI-XXAHXYPMSA-N -1 3 628.747 7.222 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102560497 554967516 /nfs/dbraw/zinc/96/75/16/554967516.db2.gz XHDKUQWGJSGNFG-IQKFOVTFSA-N -1 3 584.694 6.880 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102560354 554967540 /nfs/dbraw/zinc/96/75/40/554967540.db2.gz DGHFKCVJCFLMKK-SHNFKWPTSA-N -1 3 584.694 6.660 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000102603843 554978120 /nfs/dbraw/zinc/97/81/20/554978120.db2.gz JSYGJJPIIMUTJU-WNQPQFFOSA-N -1 3 560.672 6.173 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102620262 554986596 /nfs/dbraw/zinc/98/65/96/554986596.db2.gz PHIBLTKXJSFJQB-UJWLLDLUSA-N -1 3 542.613 5.653 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102652229 554996518 /nfs/dbraw/zinc/99/65/18/554996518.db2.gz GBZCFLCEYJTHQB-HTUFKCTLSA-N -1 3 526.614 5.817 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102652917 554996930 /nfs/dbraw/zinc/99/69/30/554996930.db2.gz GDEFPYYRNZMRIY-RXDXAXPSSA-N -1 3 554.668 6.608 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102652917 554996933 /nfs/dbraw/zinc/99/69/33/554996933.db2.gz GDEFPYYRNZMRIY-RXDXAXPSSA-N -1 3 554.668 6.608 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102653934 554997441 /nfs/dbraw/zinc/99/74/41/554997441.db2.gz PLMMJNOPBRXDEX-XKNZNLGKSA-N -1 3 570.667 6.434 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102655459 554998225 /nfs/dbraw/zinc/99/82/25/554998225.db2.gz HEBCWFCQRZLVNH-LOOKCOSASA-N -1 3 554.668 6.733 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102657976 554999628 /nfs/dbraw/zinc/99/96/28/554999628.db2.gz NJBLRTBZKKKBCY-WKUSSTJHSA-N -1 3 570.667 6.434 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102694650 555009807 /nfs/dbraw/zinc/00/98/07/555009807.db2.gz ZEMMNNBTMADIGX-NPJIAGGLSA-N -1 3 530.602 5.647 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102695133 555010624 /nfs/dbraw/zinc/01/06/24/555010624.db2.gz YHUHSVWULODUKF-ZZIWUOEGSA-N -1 3 528.586 5.335 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000102697292 555011818 /nfs/dbraw/zinc/01/18/18/555011818.db2.gz XJFSBFPJDJNQQW-SBXHHDGASA-N -1 3 500.576 5.502 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(F)cc2)cc1C ZINC000102698856 555012414 /nfs/dbraw/zinc/01/24/14/555012414.db2.gz OTCVZTDYBABZES-ZZIWUOEGSA-N -1 3 502.567 5.996 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102705630 555014411 /nfs/dbraw/zinc/01/44/11/555014411.db2.gz LDCDKMYPDIJAHZ-NPJIAGGLSA-N -1 3 514.603 5.811 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000102707067 555015382 /nfs/dbraw/zinc/01/53/82/555015382.db2.gz ZISSHDMUPPVREY-XXASTYAFSA-N -1 3 526.658 6.980 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000102707067 555015384 /nfs/dbraw/zinc/01/53/84/555015384.db2.gz ZISSHDMUPPVREY-XXASTYAFSA-N -1 3 526.658 6.980 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102711436 555016836 /nfs/dbraw/zinc/01/68/36/555016836.db2.gz ADDSRAUTBOAJBD-QKJBWNOYSA-N -1 3 514.603 5.947 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102715861 555018464 /nfs/dbraw/zinc/01/84/64/555018464.db2.gz PBPJTXSCKGITPX-CZNAVJSXSA-N -1 3 525.630 5.923 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102716713 555018933 /nfs/dbraw/zinc/01/89/33/555018933.db2.gz DBRNEIWDCVIHGJ-CZNAVJSXSA-N -1 3 510.659 7.091 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102716713 555018935 /nfs/dbraw/zinc/01/89/35/555018935.db2.gz DBRNEIWDCVIHGJ-CZNAVJSXSA-N -1 3 510.659 7.091 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102718765 555019689 /nfs/dbraw/zinc/01/96/89/555019689.db2.gz BEIAUMFHTPAQJS-SBXHHDGASA-N -1 3 528.586 5.335 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cc(OC)ccc2OC)c1 ZINC000102719908 555019856 /nfs/dbraw/zinc/01/98/56/555019856.db2.gz VHWMRZFNTWMMQW-QKJBWNOYSA-N -1 3 530.602 5.565 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102725387 555021289 /nfs/dbraw/zinc/02/12/89/555021289.db2.gz KNIGUXYCCUAKRB-ZZIWUOEGSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102725387 555021291 /nfs/dbraw/zinc/02/12/91/555021291.db2.gz KNIGUXYCCUAKRB-ZZIWUOEGSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000102727869 555022485 /nfs/dbraw/zinc/02/24/85/555022485.db2.gz HVLJUGAMUUKFGM-ZHHPLPSFSA-N -1 3 549.446 6.311 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2OC)cc1C ZINC000102728938 555023064 /nfs/dbraw/zinc/02/30/64/555023064.db2.gz GUHNSWCYYNTYHB-QKJBWNOYSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2OC)cc1C ZINC000102728938 555023065 /nfs/dbraw/zinc/02/30/65/555023065.db2.gz GUHNSWCYYNTYHB-QKJBWNOYSA-N -1 3 514.603 5.865 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102732634 555024044 /nfs/dbraw/zinc/02/40/44/555024044.db2.gz KMILJVMZQVRHNO-NXLSWJSLSA-N -1 3 500.576 5.638 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cccc(Br)c3)sc2c1 ZINC000102733063 555024432 /nfs/dbraw/zinc/02/44/32/555024432.db2.gz SZIBHDYGKLMGDO-ZHHPLPSFSA-N -1 3 533.447 6.556 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000102733239 555024477 /nfs/dbraw/zinc/02/44/77/555024477.db2.gz WXNFOXCFSFWUFY-CJJGVWJISA-N -1 3 544.629 5.901 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)nc2c(C)c1 ZINC000102735508 555025475 /nfs/dbraw/zinc/02/54/75/555025475.db2.gz SZBRRYZANGIISY-VSFGEHDGSA-N -1 3 602.712 7.442 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102735452 555025570 /nfs/dbraw/zinc/02/55/70/555025570.db2.gz FRAWSLHRNZFFGO-BBHOXHGRSA-N -1 3 516.619 5.727 50 30 KKEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000102770930 555058542 /nfs/dbraw/zinc/05/85/42/555058542.db2.gz RLIBNWNQZBNIAR-HTUFKCTLSA-N -1 3 545.060 7.023 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102770915 555058643 /nfs/dbraw/zinc/05/86/43/555058643.db2.gz CLIPPIZVUZAKLZ-JVJOXMINSA-N -1 3 524.642 6.678 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102770915 555058646 /nfs/dbraw/zinc/05/86/46/555058646.db2.gz CLIPPIZVUZAKLZ-JVJOXMINSA-N -1 3 524.642 6.678 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000102771373 555060387 /nfs/dbraw/zinc/06/03/87/555060387.db2.gz YEDFYLXKLLYYHG-KWBQTAPJSA-N -1 3 512.587 5.568 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000102771373 555060388 /nfs/dbraw/zinc/06/03/88/555060388.db2.gz YEDFYLXKLLYYHG-KWBQTAPJSA-N -1 3 512.587 5.568 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102856725 555087965 /nfs/dbraw/zinc/08/79/65/555087965.db2.gz ZRLANRKKPIYIMK-SBXHHDGASA-N -1 3 533.049 6.882 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102857243 555088592 /nfs/dbraw/zinc/08/85/92/555088592.db2.gz GYAGDXOPGFNCFG-UVDRRRQGSA-N -1 3 529.574 5.846 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102859925 555090376 /nfs/dbraw/zinc/09/03/76/555090376.db2.gz CCSGCFYOESSVRS-CJJGVWJISA-N -1 3 512.631 6.753 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102859925 555090379 /nfs/dbraw/zinc/09/03/79/555090379.db2.gz CCSGCFYOESSVRS-CJJGVWJISA-N -1 3 512.631 6.753 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102863034 555092913 /nfs/dbraw/zinc/09/29/13/555092913.db2.gz MEICGQABHIGMKF-SBXHHDGASA-N -1 3 500.576 5.557 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000102864987 555094428 /nfs/dbraw/zinc/09/44/28/555094428.db2.gz VLGWKRFZQZREIK-AYWGPLOBSA-N -1 3 548.661 5.869 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000102864983 555094594 /nfs/dbraw/zinc/09/45/94/555094594.db2.gz VLGWKRFZQZREIK-ZHHPLPSFSA-N -1 3 548.661 5.869 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102866142 555095520 /nfs/dbraw/zinc/09/55/20/555095520.db2.gz UZBHFRMYQROCAF-QBTYMPIYSA-N -1 3 556.640 6.043 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000102866850 555096090 /nfs/dbraw/zinc/09/60/90/555096090.db2.gz JFNDIMOFRWZJEN-JFTLGNCFSA-N -1 3 528.586 5.269 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000102866875 555096412 /nfs/dbraw/zinc/09/64/12/555096412.db2.gz AHEMDIMHMSFVOL-SSELITHESA-N -1 3 542.613 5.653 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000102866869 555096473 /nfs/dbraw/zinc/09/64/73/555096473.db2.gz AHEMDIMHMSFVOL-UJWLLDLUSA-N -1 3 542.613 5.653 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1OC ZINC000102867982 555097586 /nfs/dbraw/zinc/09/75/86/555097586.db2.gz SSGCWRQENYDSHZ-UUALVTFQSA-N -1 3 558.656 6.291 50 30 KKEAHM CCCCCCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102868547 555097930 /nfs/dbraw/zinc/09/79/30/555097930.db2.gz JKDKXOHPUDDMIF-NLDZOOGBSA-N -1 3 567.513 7.784 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000102870178 555100476 /nfs/dbraw/zinc/10/04/76/555100476.db2.gz XVIZRDQQAZZLMS-QMWVLESOSA-N -1 3 618.711 7.224 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102873263 555103748 /nfs/dbraw/zinc/10/37/48/555103748.db2.gz JFZLRLPUTZHVFQ-NPJIAGGLSA-N -1 3 512.631 6.619 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102873263 555103749 /nfs/dbraw/zinc/10/37/49/555103749.db2.gz JFZLRLPUTZHVFQ-NPJIAGGLSA-N -1 3 512.631 6.619 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102874778 555104902 /nfs/dbraw/zinc/10/49/02/555104902.db2.gz DJPOTYNMWIMMHG-QKJBWNOYSA-N -1 3 517.050 7.316 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000102879147 555108401 /nfs/dbraw/zinc/10/84/01/555108401.db2.gz POTPGKDNMWKDKM-AYWGPLOBSA-N -1 3 516.575 5.257 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000102884233 555112860 /nfs/dbraw/zinc/11/28/60/555112860.db2.gz AADVPSXFZKGIRT-WREUJOMVSA-N -1 3 618.711 7.142 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102884399 555113169 /nfs/dbraw/zinc/11/31/69/555113169.db2.gz OTXXBHSWGZPQHC-SLPYKNDMSA-N -1 3 600.693 6.498 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102884633 555113728 /nfs/dbraw/zinc/11/37/28/555113728.db2.gz NSPVVVDCIJVAGD-CZNAVJSXSA-N -1 3 556.640 6.000 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102885633 555115666 /nfs/dbraw/zinc/11/56/66/555115666.db2.gz NYKOSYMYXAKJEZ-DHJMZRGKSA-N -1 3 528.630 6.255 50 30 KKEAHM CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102885633 555115668 /nfs/dbraw/zinc/11/56/68/555115668.db2.gz NYKOSYMYXAKJEZ-DHJMZRGKSA-N -1 3 528.630 6.255 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102885631 555115841 /nfs/dbraw/zinc/11/58/41/555115841.db2.gz NYKOSYMYXAKJEZ-GAPOMRBKSA-N -1 3 528.630 6.255 50 30 KKEAHM CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102885631 555115844 /nfs/dbraw/zinc/11/58/44/555115844.db2.gz NYKOSYMYXAKJEZ-GAPOMRBKSA-N -1 3 528.630 6.255 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000102887067 555117829 /nfs/dbraw/zinc/11/78/29/555117829.db2.gz JZJGRYSKRWGPNW-IZSGBISHSA-N -1 3 590.657 7.047 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(CC)cc3)sc2c1 ZINC000102887502 555119533 /nfs/dbraw/zinc/11/95/33/555119533.db2.gz VUNABNJTMVLUIN-LLAWDOGUSA-N -1 3 540.641 6.207 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102890128 555125059 /nfs/dbraw/zinc/12/50/59/555125059.db2.gz WVUJLQSISKMJIO-WKUSSTJHSA-N -1 3 568.695 6.942 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000102890424 555125517 /nfs/dbraw/zinc/12/55/17/555125517.db2.gz AYNPCPBFCQURER-VSFGEHDGSA-N -1 3 626.775 7.686 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102891452 555127186 /nfs/dbraw/zinc/12/71/86/555127186.db2.gz CNZPIFYMDNJTKV-IKZPYDRGSA-N -1 3 554.668 6.552 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102891452 555127188 /nfs/dbraw/zinc/12/71/88/555127188.db2.gz CNZPIFYMDNJTKV-IKZPYDRGSA-N -1 3 554.668 6.552 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000102891642 555127417 /nfs/dbraw/zinc/12/74/17/555127417.db2.gz KNSZFCXTNBZHRW-RFAFYKRUSA-N -1 3 542.613 5.659 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102893184 555130199 /nfs/dbraw/zinc/13/01/99/555130199.db2.gz GLETXCMCSXTTAP-STYUONPNSA-N -1 3 582.722 7.432 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102893184 555130202 /nfs/dbraw/zinc/13/02/02/555130202.db2.gz GLETXCMCSXTTAP-STYUONPNSA-N -1 3 582.722 7.432 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102894922 555133159 /nfs/dbraw/zinc/13/31/59/555133159.db2.gz KEJLCTOIFWLGBW-GAPOMRBKSA-N -1 3 542.613 5.709 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102894924 555133246 /nfs/dbraw/zinc/13/32/46/555133246.db2.gz KEJLCTOIFWLGBW-DHJMZRGKSA-N -1 3 542.613 5.709 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OC ZINC000102895878 555135287 /nfs/dbraw/zinc/13/52/87/555135287.db2.gz NOPDVBNUHHAJPZ-CZNAVJSXSA-N -1 3 560.628 5.656 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(Oc4ccccc4)c3)nc2c(C)c1 ZINC000102899337 555139081 /nfs/dbraw/zinc/13/90/81/555139081.db2.gz YPBOISFCJDBTFU-RFRSNRLQSA-N -1 3 590.657 7.103 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102899672 555139392 /nfs/dbraw/zinc/13/93/92/555139392.db2.gz PPPNHNGLHRVRMV-AMKIGSDESA-N -1 3 510.615 6.117 50 30 KKEAHM CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102899672 555139394 /nfs/dbraw/zinc/13/93/94/555139394.db2.gz PPPNHNGLHRVRMV-AMKIGSDESA-N -1 3 510.615 6.117 50 30 KKEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1[O-] ZINC000102929276 555155013 /nfs/dbraw/zinc/15/50/13/555155013.db2.gz FRPLFMHWVWRSEH-OGHRCCBNSA-N -1 3 564.432 5.151 50 30 KKEAHM N#Cc1c([N-]c2nc3ccccc3nc2N2CCC(Cc3ccccc3)CC2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000102940644 555169454 /nfs/dbraw/zinc/16/94/54/555169454.db2.gz XFDLKUWKFCOIHC-UHFFFAOYSA-N -1 3 561.689 8.631 50 30 KKEAHM C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)[N-]c2nc(SC)ns2)ccc1Cl ZINC000103046233 555228365 /nfs/dbraw/zinc/22/83/65/555228365.db2.gz PRGAWFHGNWUHMD-UHFFFAOYSA-N -1 3 549.021 5.566 50 30 KKEAHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@H]3c1ccc(Cl)cc1Cl)CCCC2 ZINC000103105169 555282541 /nfs/dbraw/zinc/28/25/41/555282541.db2.gz WXFRTQLZBGAHCD-RJGXRXQPSA-N -1 3 524.429 5.856 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000103928950 571370076 /nfs/dbraw/zinc/37/00/76/571370076.db2.gz MMRBKJIBNCKXCD-ZHHPLPSFSA-N -1 3 548.661 5.869 50 30 KKEAHM COc1c(I)cc(I)cc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(Nc2ccc(C)c(C)c2)n1 ZINC000150350200 571461724 /nfs/dbraw/zinc/46/17/24/571461724.db2.gz LVGDUQLJOSHBMK-XODNFHPESA-N -1 3 736.312 6.548 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000150435761 571495784 /nfs/dbraw/zinc/49/57/84/571495784.db2.gz IJMKAPJDDWCSKR-ZWEIEUJTSA-N -1 3 648.737 7.288 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1 ZINC000150435677 571495813 /nfs/dbraw/zinc/49/58/13/571495813.db2.gz HVHKVIAFIOCFPO-RBHLQMETSA-N -1 3 648.737 7.232 50 30 KKEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc1 ZINC000150461239 571506358 /nfs/dbraw/zinc/50/63/58/571506358.db2.gz DDNMCDZVBBTUFJ-RIEKNRFYSA-N -1 3 633.795 8.057 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000150463727 571507576 /nfs/dbraw/zinc/50/75/76/571507576.db2.gz PLCQYOAYRFJKNB-VEZPTTSMSA-N -1 3 636.770 7.606 50 30 KKEAHM CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc(Cl)c(Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[n-]3)c2)C1=O ZINC000150483876 571514658 /nfs/dbraw/zinc/51/46/58/571514658.db2.gz HTTBFJBUASVCQC-SANMLTNESA-N -1 3 738.628 11.994 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000150484822 571515239 /nfs/dbraw/zinc/51/52/39/571515239.db2.gz LTOIQNNAAFFXAL-UGDMGKLASA-N -1 3 648.550 6.328 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000150484823 571515314 /nfs/dbraw/zinc/51/53/14/571515314.db2.gz LTOIQNNAAFFXAL-WKRVVKTRSA-N -1 3 648.550 6.328 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000150484827 571515316 /nfs/dbraw/zinc/51/53/16/571515316.db2.gz LTOIQNNAAFFXAL-JPZYQRIQSA-N -1 3 648.550 6.328 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(Cl)c1[O-] ZINC000222390750 571605632 /nfs/dbraw/zinc/60/56/32/571605632.db2.gz OMEPAFNYWRWEQK-CLQOQPCJSA-N -1 3 556.030 5.667 50 30 KKEAHM CCOc1cc(/C=C2/SC(=Nc3ccccc3CC)N(c3ccccc3CC)C2=O)cc(Br)c1[O-] ZINC000252619991 572269285 /nfs/dbraw/zinc/26/92/85/572269285.db2.gz LVPJLHKLJXXLPH-HSAHHWRSSA-N -1 3 551.506 7.487 50 30 KKEAHM COC(=O)c1ccc(NC(=O)CSc2nc3ccc(N=Cc4cc(I)ccc4[O-])cc3s2)cc1 ZINC000252626545 572270495 /nfs/dbraw/zinc/27/04/95/572270495.db2.gz RBAOVQXYQWNTCM-UHFFFAOYSA-N -1 3 603.463 5.875 50 30 KKEAHM COc1cc(/C=C2/SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)cc(Br)c1[O-] ZINC000252640033 572272261 /nfs/dbraw/zinc/27/22/61/572272261.db2.gz YPUPBCZZEILLSG-KFEXUMGBSA-N -1 3 509.425 6.589 50 30 KKEAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(NN=C3SC(=N)N=C3c3cc(F)ccc3F)c2)c(C)c1 ZINC000254293325 1072844422 /nfs/dbraw/zinc/84/44/22/1072844422.db2.gz TYULRECTMFXEJO-UHFFFAOYSA-N -1 3 513.595 5.587 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000000666942 551517972 /nfs/dbraw/zinc/51/79/72/551517972.db2.gz OFLICNMJLQEELX-CRICUBBOSA-N -1 3 574.899 6.378 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000000681750 551524542 /nfs/dbraw/zinc/52/45/42/551524542.db2.gz LPRZLVPWXHUBQR-XGCWNURASA-N -1 3 535.438 6.542 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(N(C)C)cc2)nc1C ZINC000000702946 551529784 /nfs/dbraw/zinc/52/97/84/551529784.db2.gz YYQWJUGVTGCZIH-JOCHJYFZSA-N -1 3 501.564 5.249 50 30 KKEAHM CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1[O-] ZINC000000832953 551546611 /nfs/dbraw/zinc/54/66/11/551546611.db2.gz PSKHEOWBDKNJRY-UHFFFAOYSA-N -1 3 536.406 5.796 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000000844223 551548099 /nfs/dbraw/zinc/54/80/99/551548099.db2.gz OBNAWCDZVUUNLI-QHCPKHFHSA-N -1 3 512.400 5.265 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000000861311 551551232 /nfs/dbraw/zinc/55/12/32/551551232.db2.gz KHQUNXVLPVWIQM-YKGWIAGDSA-N -1 3 574.073 6.210 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000000861307 551551254 /nfs/dbraw/zinc/55/12/54/551551254.db2.gz MZQGMZCHLANECT-KPURRNSFSA-N -1 3 544.047 6.202 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(OC)c2)C3)cc(Br)c1[O-] ZINC000001077119 551604585 /nfs/dbraw/zinc/60/45/85/551604585.db2.gz FZTRBCOBZGCJTQ-CBZJRKILSA-N -1 3 535.438 6.542 50 30 KKEAHM CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000001077475 551604844 /nfs/dbraw/zinc/60/48/44/551604844.db2.gz RFVPDVZUURHAPJ-JYRCXFKTSA-N -1 3 565.464 6.550 50 30 KKEAHM COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000001155697 551619859 /nfs/dbraw/zinc/61/98/59/551619859.db2.gz ZKZHZOPWOFTJAX-CRYYWNKWSA-N -1 3 582.491 6.019 50 30 KKEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000001201749 551623561 /nfs/dbraw/zinc/62/35/61/551623561.db2.gz IGNYOIWVTNDFDY-GYCJOSAFSA-N -1 3 542.426 5.097 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccncc4)nc3c2)c1[O-] ZINC000001425021 551669310 /nfs/dbraw/zinc/66/93/10/551669310.db2.gz BVRWFTJKNVSWHH-YSURURNPSA-N -1 3 503.150 5.880 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001446892 551674267 /nfs/dbraw/zinc/67/42/67/551674267.db2.gz JFKKVWKRAIPTOI-DEOSSOPVSA-N -1 3 546.601 5.422 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000001450345 551675331 /nfs/dbraw/zinc/67/53/31/551675331.db2.gz OERCUOUEMVJCEF-XMMPIXPASA-N -1 3 528.586 5.491 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000001451421 551676056 /nfs/dbraw/zinc/67/60/56/551676056.db2.gz JKLJUPQRECJPLS-AREMUKBSSA-N -1 3 544.629 6.030 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000001482295 551682738 /nfs/dbraw/zinc/68/27/38/551682738.db2.gz ADLCVEBPCULLPK-XMMPIXPASA-N -1 3 530.602 5.722 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000001738272 551691225 /nfs/dbraw/zinc/69/12/25/551691225.db2.gz SSVGULFEHGLLAO-AZWSXNEJSA-N -1 3 541.772 6.127 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@H](c2ccc(Cl)cc2)C1=C([O-])C=Cc1ccccc1 ZINC000001738272 551691227 /nfs/dbraw/zinc/69/12/27/551691227.db2.gz SSVGULFEHGLLAO-AZWSXNEJSA-N -1 3 541.772 6.127 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4cc(C)ccc4o3)c2C)c1[O-] ZINC000001885060 551725263 /nfs/dbraw/zinc/72/52/63/551725263.db2.gz VUEMOTQRKGZHKA-KBKYJPHKSA-N -1 3 530.216 7.101 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)[N-]c4sc5c(c4C#N)CC[C@H](C(C)(C)C)C5)c3n2)cc1 ZINC000002082960 551752753 /nfs/dbraw/zinc/75/27/53/551752753.db2.gz VWTMMPBECUXHQJ-INIZCTEOSA-N -1 3 553.610 6.760 50 30 KKEAHM [O-]c1ccc2ccccc2c1/C=N/c1ccc2nc(SCc3ccc(Br)cc3)sc2c1 ZINC000002181421 551785100 /nfs/dbraw/zinc/78/51/00/551785100.db2.gz WWAFIAOKXVUYOB-MZJWZYIUSA-N -1 3 505.462 7.961 50 30 KKEAHM COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002772120 552185304 /nfs/dbraw/zinc/18/53/04/552185304.db2.gz JGEPFAQMWNWLRQ-UPCLLVRISA-N -1 3 532.420 5.259 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002775485 552186610 /nfs/dbraw/zinc/18/66/10/552186610.db2.gz DHHHGQHADGRZHU-FQEVSTJZSA-N -1 3 524.477 5.064 50 30 KKEAHM O=C([N-]c1ncn(Cc2ccc(F)cc2)n1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1 ZINC000002782217 552188721 /nfs/dbraw/zinc/18/87/21/552188721.db2.gz VPQBUVLWDOSCDV-UHFFFAOYSA-N -1 3 549.410 5.221 50 30 KKEAHM N#Cc1c([N-]C(=O)c2nn3c(nc(-c4ccccc4)cc3C(F)(F)F)c2Cl)sc2c1CCCCC2 ZINC000002807319 552196421 /nfs/dbraw/zinc/19/64/21/552196421.db2.gz ADQQJBYFEUMYQJ-UHFFFAOYSA-N -1 3 515.948 6.523 50 30 KKEAHM C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cc(Br)ccc1[O-] ZINC000002856940 552202503 /nfs/dbraw/zinc/20/25/03/552202503.db2.gz XHGYXXBCGJUMHZ-UHFFFAOYSA-N -1 3 514.232 5.637 50 30 KKEAHM C=CCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000002891170 552211729 /nfs/dbraw/zinc/21/17/29/552211729.db2.gz FJELAHLNKFDPEQ-UHFFFAOYSA-N -1 3 529.338 5.229 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002925148 552222514 /nfs/dbraw/zinc/22/25/14/552222514.db2.gz UMHJYYJRRFWNON-QYBDOPJKSA-N -1 3 570.480 5.877 50 30 KKEAHM C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cc2ccccc2cc1[O-] ZINC000003001812 552252248 /nfs/dbraw/zinc/25/22/48/552252248.db2.gz NTZCNQFWCDALSF-UHFFFAOYSA-N -1 3 509.429 5.792 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(-c3cc4ccccc4oc3=O)cc2)c1[O-] ZINC000003139355 552294190 /nfs/dbraw/zinc/29/41/90/552294190.db2.gz ZOPUFVXDQXSOTC-UVHMKAGCSA-N -1 3 543.211 6.840 50 30 KKEAHM O=S(=O)(c1ccc(/N=C/c2ccccc2)cc1)c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000003145908 552297114 /nfs/dbraw/zinc/29/71/14/552297114.db2.gz RYWDAGZKIZXCAH-POAOKBCDSA-N -1 3 519.420 6.489 50 30 KKEAHM N#Cc1c2c(sc1NC(=O)c1cc(S(=O)(=O)[N-]c3ccccc3Cl)ccc1Cl)CCCCC2 ZINC000003293420 552341506 /nfs/dbraw/zinc/34/15/06/552341506.db2.gz ZVQGZLAHWXXUJA-UHFFFAOYSA-N -1 3 520.463 6.249 50 30 KKEAHM C=CCn1c(=O)c2c(nc1SCc1nc(=O)c3c(-c4ccccc4)csc3[n-]1)sc1c2CCC1 ZINC000003326260 552357375 /nfs/dbraw/zinc/35/73/75/552357375.db2.gz WWHXQEYHQYSDLX-UHFFFAOYSA-N -1 3 504.662 5.390 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C/c3cc(I)ccc3[O-])cc2s1)Nc1ccccc1F ZINC000003663921 552408119 /nfs/dbraw/zinc/40/81/19/552408119.db2.gz IMPBJWAYHLPYDN-OPEKNORGSA-N -1 3 563.417 6.227 50 30 KKEAHM CSc1nc2ccc(NC(=O)CSc3nc4ccc(/N=C/c5ccccc5[O-])cc4s3)cc2s1 ZINC000003666209 552409024 /nfs/dbraw/zinc/40/90/24/552409024.db2.gz OAWFVBBFZXKRNW-BRJLIKDPSA-N -1 3 522.702 6.815 50 30 KKEAHM [O-]c1ccc2ccccc2c1/C=N/c1ccc2nc(SCc3ccc(I)cc3)sc2c1 ZINC000003667017 552409510 /nfs/dbraw/zinc/40/95/10/552409510.db2.gz MDRTYWSCOTZKHP-MZJWZYIUSA-N -1 3 552.462 7.803 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000004067426 552432625 /nfs/dbraw/zinc/43/26/25/552432625.db2.gz IZMCAKRLTWYODX-XMMPIXPASA-N -1 3 540.454 5.901 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000004067569 552432947 /nfs/dbraw/zinc/43/29/47/552432947.db2.gz RSJRVPDBZHQCFT-MMTVBGGISA-N -1 3 580.519 6.791 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000004067576 552432952 /nfs/dbraw/zinc/43/29/52/552432952.db2.gz SMBAHXCBDFRXKJ-WAIKUNEKSA-N -1 3 512.400 5.088 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000004067814 552432971 /nfs/dbraw/zinc/43/29/71/552432971.db2.gz WFHOTQAGTMXRSX-VOIUYBSRSA-N -1 3 542.426 5.097 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000004067769 552433017 /nfs/dbraw/zinc/43/30/17/552433017.db2.gz RSUQDEWSBQLXBU-DEOSSOPVSA-N -1 3 542.426 5.273 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000004077816 552433372 /nfs/dbraw/zinc/43/33/72/552433372.db2.gz USFZCJNMTIVBHL-QMTYFTJSSA-N -1 3 539.857 7.186 50 30 KKEAHM CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C([O-])[C@@]1(C(=O)C(C)C)C2=O ZINC000004097413 552436170 /nfs/dbraw/zinc/43/61/70/552436170.db2.gz IWBJJCOKGLUQIZ-HQKKAZOISA-N -1 3 536.797 8.990 50 30 biogenic,world KKEAHM CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2[O-] ZINC000004097413 552436172 /nfs/dbraw/zinc/43/61/72/552436172.db2.gz IWBJJCOKGLUQIZ-HQKKAZOISA-N -1 3 536.797 8.990 50 30 biogenic,world KKEAHM [O-]c1ccc(Br)cc1/C=N\c1ccccc1OCCOc1ccccc1/N=C\c1cc(Br)ccc1O ZINC000004577412 552468718 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N#Cc1c([N-]C(=O)c2nn3c(nc(-c4ccc(Br)cc4)cc3C(F)(F)F)c2Br)sc2c1CCCC2 ZINC000008397165 552996407 /nfs/dbraw/zinc/99/64/07/552996407.db2.gz XKIIUYJDNZGDBB-UHFFFAOYSA-N -1 3 625.268 7.004 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NCc2cc([N+](=O)[O-])ccc2OC)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008427582 553020245 /nfs/dbraw/zinc/02/02/45/553020245.db2.gz CNPSDLPQOXDCAB-YZSQISJMSA-N -1 3 537.581 5.293 50 30 KKEAHM CCN(CC)c1nc(=NN=Cc2cc(I)cc(I)c2[O-])nc(Nc2cc(C)ccc2C)[nH]1 ZINC000008427617 553020301 /nfs/dbraw/zinc/02/03/01/553020301.db2.gz ZJGYBUBWQDOIGM-BRJLIKDPSA-N -1 3 657.298 5.439 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NC=C(Br)Cc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000008427636 553020307 /nfs/dbraw/zinc/02/03/07/553020307.db2.gz VDGHJIDBBDFGHD-BIJLSAQLSA-N -1 3 531.374 6.101 50 30 KKEAHM C=C1[C@H](C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)[C@H]1C(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000008431397 553022920 /nfs/dbraw/zinc/02/29/20/553022920.db2.gz CTQDSJRNXOQIJW-KYJUHHDHSA-N -1 3 630.748 5.284 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5ccc(Br)cc5)cc4C(F)(F)F)c3Cl)sc2C1 ZINC000008431741 553023871 /nfs/dbraw/zinc/02/38/71/553023871.db2.gz BYSPWCQRKAHEDH-AWEZNQCLSA-N -1 3 636.925 8.167 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000008441663 553041457 /nfs/dbraw/zinc/04/14/57/553041457.db2.gz YTYYDEOZFSETIP-GDLZYMKVSA-N -1 3 558.615 7.926 50 30 KKEAHM CCOc1cc(Br)c(Br)c(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCCCC3)n2)c1[O-] ZINC000008453702 553066668 /nfs/dbraw/zinc/06/66/68/553066668.db2.gz CITDFDZTJHKXCC-VULFUBBASA-N -1 3 591.308 5.681 50 30 KKEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@@H](c3ccccc3)C[C@H]4C(F)(F)F)sc2C1 ZINC000008455849 553073972 /nfs/dbraw/zinc/07/39/72/553073972.db2.gz XLYNOCUQHCNVHY-NJAPINKUSA-N -1 3 519.980 6.507 50 30 KKEAHM CC[C@@H](C(=O)N=C(Nc1cccc(C)c1)Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[n-]1)c1ccccc1 ZINC000008767606 553139730 /nfs/dbraw/zinc/13/97/30/553139730.db2.gz ARCRJNQDWCFCJO-RUZDIDTESA-N -1 3 546.096 6.624 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000008816757 553152071 /nfs/dbraw/zinc/15/20/71/553152071.db2.gz UMNFBHAMYHPTFO-NRFANRHFSA-N -1 3 506.605 5.775 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2F)cc1C ZINC000008827729 553156713 /nfs/dbraw/zinc/15/67/13/553156713.db2.gz FIAGTFMLYRGFCU-XMMPIXPASA-N -1 3 502.567 6.152 50 30 KKEAHM CCN(CC)c1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(OC)cc3)n2)cc1 ZINC000008872714 553173781 /nfs/dbraw/zinc/17/37/81/553173781.db2.gz BAUAQXMKLHTMKT-MTDXEUNCSA-N -1 3 527.589 5.568 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc(Nc3ccccc3)n2)cc1 ZINC000008872787 553174145 /nfs/dbraw/zinc/17/41/45/553174145.db2.gz IGFPHPDPYTUCMF-JVWAILMASA-N -1 3 537.496 5.881 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000008894966 553178152 /nfs/dbraw/zinc/17/81/52/553178152.db2.gz BXFUDEQXPIFYEQ-DEOSSOPVSA-N -1 3 519.022 6.666 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008900854 553181821 /nfs/dbraw/zinc/18/18/21/553181821.db2.gz IKJMSIKKSJQRJV-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008900854 553181823 /nfs/dbraw/zinc/18/18/23/553181823.db2.gz IKJMSIKKSJQRJV-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000008905342 553183747 /nfs/dbraw/zinc/18/37/47/553183747.db2.gz ZOIOQNRUGJSLKE-QFIPXVFZSA-N -1 3 506.605 5.775 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000008914185 553185762 /nfs/dbraw/zinc/18/57/62/553185762.db2.gz XCESBQWECVJYBT-VWLOTQADSA-N -1 3 514.603 5.967 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008973995 553195587 /nfs/dbraw/zinc/19/55/87/553195587.db2.gz OLKZDBSCVRGNAY-SANMLTNESA-N -1 3 512.631 6.828 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008973995 553195589 /nfs/dbraw/zinc/19/55/89/553195589.db2.gz OLKZDBSCVRGNAY-SANMLTNESA-N -1 3 512.631 6.828 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008974033 553195727 /nfs/dbraw/zinc/19/57/27/553195727.db2.gz IVFVURYYCMLERU-DEOSSOPVSA-N -1 3 519.022 6.748 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000008996884 553197428 /nfs/dbraw/zinc/19/74/28/553197428.db2.gz HYNKNKVRGWVTCC-QHCPKHFHSA-N -1 3 504.995 6.358 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cc(OC)ccc2OC)c1 ZINC000008996661 553197482 /nfs/dbraw/zinc/19/74/82/553197482.db2.gz CJVKOFGOSGUZRM-DEOSSOPVSA-N -1 3 516.575 5.413 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000008997033 553197723 /nfs/dbraw/zinc/19/77/23/553197723.db2.gz BNHAIOBVIIXEPA-DEOSSOPVSA-N -1 3 500.576 5.659 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(C)cc2)nc1C ZINC000009008302 553198836 /nfs/dbraw/zinc/19/88/36/553198836.db2.gz QGSXKBBLJNKNDD-OAQYLSRUSA-N -1 3 506.580 5.037 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009046335 553203735 /nfs/dbraw/zinc/20/37/35/553203735.db2.gz KFUXDLPDVXKEPO-AREMUKBSSA-N -1 3 526.658 7.084 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009046335 553203737 /nfs/dbraw/zinc/20/37/37/553203737.db2.gz KFUXDLPDVXKEPO-AREMUKBSSA-N -1 3 526.658 7.084 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009046471 553204051 /nfs/dbraw/zinc/20/40/51/553204051.db2.gz XAHUHFDEURZQDV-HSZRJFAPSA-N -1 3 515.547 5.613 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009123761 553212590 /nfs/dbraw/zinc/21/25/90/553212590.db2.gz FJWHJFQSLUIBSO-RUZDIDTESA-N -1 3 516.594 6.740 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccs3)sc2c1 ZINC000009124419 553212855 /nfs/dbraw/zinc/21/28/55/553212855.db2.gz BNKTYIZDSIBFQE-DMZKTXOQSA-N -1 3 504.589 5.473 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000009135643 553213433 /nfs/dbraw/zinc/21/34/33/553213433.db2.gz AQEGTNHDCMRSMR-DEOSSOPVSA-N -1 3 500.576 5.877 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2OC)cc1 ZINC000009234314 553224994 /nfs/dbraw/zinc/22/49/94/553224994.db2.gz NXRCHPFVROCBDH-VWLOTQADSA-N -1 3 514.603 6.103 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000009240846 553226329 /nfs/dbraw/zinc/22/63/29/553226329.db2.gz PSNHAGJHCQUAGN-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000009243707 553226879 /nfs/dbraw/zinc/22/68/79/553226879.db2.gz BYTKEMAZOVDQJD-MZNJEOGPSA-N -1 3 504.608 5.818 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009244318 553227045 /nfs/dbraw/zinc/22/70/45/553227045.db2.gz KMDGGLDZOZWADX-VWLOTQADSA-N -1 3 514.603 6.049 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2OC)cc1 ZINC000009271410 553230808 /nfs/dbraw/zinc/23/08/08/553230808.db2.gz WMSWXAILMOKEEY-HSZRJFAPSA-N -1 3 502.548 5.105 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000009271512 553231077 /nfs/dbraw/zinc/23/10/77/553231077.db2.gz HCYBKTWHDVAOAH-QFIPXVFZSA-N -1 3 520.607 5.461 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000009273706 553232221 /nfs/dbraw/zinc/23/22/21/553232221.db2.gz UDEMTDICGLMLOO-DEOSSOPVSA-N -1 3 516.575 5.495 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009329404 553242188 /nfs/dbraw/zinc/24/21/88/553242188.db2.gz HBPRYKZHZFHSIL-XRHLQHRESA-N -1 3 524.642 6.834 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009329404 553242190 /nfs/dbraw/zinc/24/21/90/553242190.db2.gz HBPRYKZHZFHSIL-XRHLQHRESA-N -1 3 524.642 6.834 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009333934 553242870 /nfs/dbraw/zinc/24/28/70/553242870.db2.gz GHJTXLSJIWJULK-XMMPIXPASA-N -1 3 500.595 6.824 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009334187 553243102 /nfs/dbraw/zinc/24/31/02/553243102.db2.gz PTCJVSSUCZGKLJ-XMMPIXPASA-N -1 3 516.619 6.677 50 30 KKEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000009350880 553245304 /nfs/dbraw/zinc/24/53/04/553245304.db2.gz PHPWPJKDXWPOQQ-MYYSRTQBSA-N -1 3 517.006 6.364 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000009350595 553245307 /nfs/dbraw/zinc/24/53/07/553245307.db2.gz GBMCEOGDLLQHRF-CPJLOUKISA-N -1 3 512.587 5.720 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000009350591 553245320 /nfs/dbraw/zinc/24/53/20/553245320.db2.gz GBMCEOGDLLQHRF-LMKMVOKYSA-N -1 3 512.587 5.720 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000009356592 553246583 /nfs/dbraw/zinc/24/65/83/553246583.db2.gz GKIQEMGNPCDLAW-PUAOIOHZSA-N -1 3 512.587 5.725 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000009356592 553246584 /nfs/dbraw/zinc/24/65/84/553246584.db2.gz GKIQEMGNPCDLAW-PUAOIOHZSA-N -1 3 512.587 5.725 50 30 KKEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009357197 553246671 /nfs/dbraw/zinc/24/66/71/553246671.db2.gz BTXFQYRDPZXLFI-DWXRJYCRSA-N -1 3 510.615 6.328 50 30 KKEAHM Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009357197 553246674 /nfs/dbraw/zinc/24/66/74/553246674.db2.gz BTXFQYRDPZXLFI-DWXRJYCRSA-N -1 3 510.615 6.328 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009356869 553246722 /nfs/dbraw/zinc/24/67/22/553246722.db2.gz XIULONGUYYJSNQ-ODCWNRFASA-N -1 3 514.578 6.104 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3F)sc2c1 ZINC000009357581 553247017 /nfs/dbraw/zinc/24/70/17/553247017.db2.gz NABRQUAGHFVATO-IZHWHUGBSA-N -1 3 500.551 5.850 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000009360112 553248163 /nfs/dbraw/zinc/24/81/63/553248163.db2.gz LXKXCRQYJLHYDN-IVCQMTBJSA-N -1 3 514.578 6.159 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000009424115 553258515 /nfs/dbraw/zinc/25/85/15/553258515.db2.gz FCPMNAMXJJEXKP-XMMPIXPASA-N -1 3 514.559 5.173 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccs3)nc2c(C)c1 ZINC000009424966 553259032 /nfs/dbraw/zinc/25/90/32/553259032.db2.gz KLGNOJOPXSRGBO-QFIPXVFZSA-N -1 3 504.589 5.529 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3)sc2c1 ZINC000009460796 553266893 /nfs/dbraw/zinc/26/68/93/553266893.db2.gz ZEMQXHJTSPXASY-IVCQMTBJSA-N -1 3 512.587 5.801 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009462937 553268749 /nfs/dbraw/zinc/26/87/49/553268749.db2.gz YCTRVXBLLCLDIS-VWLOTQADSA-N -1 3 514.603 6.103 50 30 KKEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(OC(=O)c2ccccc2)cc1 ZINC000009846897 553312112 /nfs/dbraw/zinc/31/21/12/553312112.db2.gz HZLOJGLLAITUIO-RUZDIDTESA-N -1 3 505.574 5.998 50 30 KKEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000009994391 553324926 /nfs/dbraw/zinc/32/49/26/553324926.db2.gz RVJIVVOVNMYQLQ-JOCHJYFZSA-N -1 3 520.607 5.427 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000013548583 553469967 /nfs/dbraw/zinc/46/99/67/553469967.db2.gz KGYOAFFMLAKHEC-DEOSSOPVSA-N -1 3 500.620 6.841 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(O)c(OC)c2)c1 ZINC000013550142 553470105 /nfs/dbraw/zinc/47/01/05/553470105.db2.gz SLCJGXUKUYFWIR-DEOSSOPVSA-N -1 3 516.575 5.419 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000016729866 553575953 /nfs/dbraw/zinc/57/59/53/553575953.db2.gz KJYYSLAXXOKQOM-HSZRJFAPSA-N -1 3 505.640 6.106 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccncc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000016807378 553583417 /nfs/dbraw/zinc/58/34/17/553583417.db2.gz DXRZUGNFOFOZCH-AREMUKBSSA-N -1 3 527.646 6.660 50 30 KKEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(I)cc1 ZINC000016994355 553586079 /nfs/dbraw/zinc/58/60/79/553586079.db2.gz ZLWKWQCILAJPKS-LJQANCHMSA-N -1 3 511.363 5.383 50 30 KKEAHM COc1cccc(CNC(=O)c2ccc3nc(C=C([O-])c4ccc(C5CCCCC5)cc4)c(=O)[nH]c3c2)c1 ZINC000020156509 553600306 /nfs/dbraw/zinc/60/03/06/553600306.db2.gz XVBSFEDCNUUCIL-VEILYXNESA-N -1 3 509.606 5.804 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@H]3c2cc(Cl)c([O-])c(OC)c2)cc1OC ZINC000018153803 553606340 /nfs/dbraw/zinc/60/63/40/553606340.db2.gz AXCFTEFLILHMEZ-WENCNXQZSA-N -1 3 589.088 6.380 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@@H]2c1ccc(OC(F)(F)F)cc1 ZINC000018200296 553610079 /nfs/dbraw/zinc/61/00/79/553610079.db2.gz QFHGQZMFDSGCSI-ZHRRBRCNSA-N -1 3 507.468 5.615 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000019880971 553629491 /nfs/dbraw/zinc/62/94/91/553629491.db2.gz CBBQCOKUNOFLPT-CRICUBBOSA-N -1 3 512.002 5.376 50 30 KKEAHM [O-]c1ccc(Br)cc1C(C[C@H](NNc1ccccc1)c1ccc(Cl)cc1)=NNc1ccccc1 ZINC000071382548 553635411 /nfs/dbraw/zinc/63/54/11/553635411.db2.gz DRGGNGHZTGEFMB-DOTFLBJPSA-N -1 3 535.873 7.372 50 30 KKEAHM C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc4c(c([O-])c32)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/4)cc1OC ZINC000079192569 553668616 /nfs/dbraw/zinc/66/86/16/553668616.db2.gz OFMYWHBYBLTYQF-MBHRIBRTSA-N -1 3 548.632 6.279 50 30 KKEAHM O=C(N[O-])C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 ZINC000020665287 553686611 /nfs/dbraw/zinc/68/66/11/553686611.db2.gz FKZIQNOIJNNJMV-UHFFFAOYSA-N -1 3 505.851 5.150 50 30 KKEAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000095909126 553714665 /nfs/dbraw/zinc/71/46/65/553714665.db2.gz WVECGOSHLCROMP-VXNXHJTFSA-N -1 3 520.010 5.212 50 30 KKEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000096022102 553719650 /nfs/dbraw/zinc/71/96/50/553719650.db2.gz WZPRDWMTJSFJHO-XMMPIXPASA-N -1 3 560.672 6.192 50 30 KKEAHM Cc1ccc(CSc2nnc(N3C(=O)C([O-])=C(C(=O)C=Cc4ccccc4)[C@@H]3c3cccnc3)s2)cc1 ZINC000097946750 553781620 /nfs/dbraw/zinc/78/16/20/553781620.db2.gz AQIDXHJXZXUOFT-XXFRDUSWSA-N -1 3 526.643 5.716 50 30 KKEAHM Cc1ccc(CSc2nnc(N3C(=O)C(=O)C(=C([O-])C=Cc4ccccc4)[C@@H]3c3cccnc3)s2)cc1 ZINC000097946750 553781623 /nfs/dbraw/zinc/78/16/23/553781623.db2.gz AQIDXHJXZXUOFT-XXFRDUSWSA-N -1 3 526.643 5.716 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C([O-])=C(c3nc4ccccc4s3)[C@@H]2c2cccc(OC)c2)nc1C ZINC000024193147 553790214 /nfs/dbraw/zinc/79/02/14/553790214.db2.gz RQAQDPZQKABVSU-FQEVSTJZSA-N -1 3 519.604 5.470 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OCC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000097952194 553813853 /nfs/dbraw/zinc/81/38/53/553813853.db2.gz DWPCHPRUQJAFJB-HHHXNRCGSA-N -1 3 540.641 6.605 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(OCC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000097952195 553813858 /nfs/dbraw/zinc/81/38/58/553813858.db2.gz DWPCHPRUQJAFJB-MHZLTWQESA-N -1 3 540.641 6.605 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(OCC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000097952251 553814113 /nfs/dbraw/zinc/81/41/13/553814113.db2.gz XXUJPEIJDDMEMV-MHZLTWQESA-N -1 3 542.657 6.829 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000097952220 553814123 /nfs/dbraw/zinc/81/41/23/553814123.db2.gz PZACVEUFLPZCKS-RUZDIDTESA-N -1 3 530.602 5.667 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000097952229 553814201 /nfs/dbraw/zinc/81/42/01/553814201.db2.gz VBBXCKHMRUVKPI-SANMLTNESA-N -1 3 526.614 6.215 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097953007 553818493 /nfs/dbraw/zinc/81/84/93/553818493.db2.gz QGFHJXVWMHBNAI-VWLOTQADSA-N -1 3 528.586 5.421 50 30 KKEAHM [O-]c1ccc2ccccc2c1/C=N/c1ccc(Nc2ccc(/N=C/c3c(O)ccc4ccccc43)cc2)cc1 ZINC000027472327 553826012 /nfs/dbraw/zinc/82/60/12/553826012.db2.gz RCJXPNQSZAIQRY-JTOYJDTJSA-N -1 3 507.593 8.649 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000097955073 553828435 /nfs/dbraw/zinc/82/84/35/553828435.db2.gz YFNVHVSNWPDBPD-AKJBCIBTSA-N -1 3 542.613 5.810 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(O)c(OCC)c3)sc2c1 ZINC000097955102 553828754 /nfs/dbraw/zinc/82/87/54/553828754.db2.gz WGCVCFRTSUQHMQ-OQRWROFFSA-N -1 3 572.639 5.906 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097955247 553830150 /nfs/dbraw/zinc/83/01/50/553830150.db2.gz ZJAGHHNVGGFHQH-WGDIFIGCSA-N -1 3 526.614 6.110 50 30 KKEAHM CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097955247 553830152 /nfs/dbraw/zinc/83/01/52/553830152.db2.gz ZJAGHHNVGGFHQH-WGDIFIGCSA-N -1 3 526.614 6.110 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097955583 553831585 /nfs/dbraw/zinc/83/15/85/553831585.db2.gz BMTLFIBQJUPEDI-XRHLQHRESA-N -1 3 538.625 6.276 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097955604 553832011 /nfs/dbraw/zinc/83/20/11/553832011.db2.gz HINZALNEPYMKJS-QMTYFTJSSA-N -1 3 542.613 5.810 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc([N+](=O)[O-])cc3)nc2c(C)c1 ZINC000097955653 553832426 /nfs/dbraw/zinc/83/24/26/553832426.db2.gz NHZNUWPSSODBAE-LMKMVOKYSA-N -1 3 541.585 5.928 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc(Br)c1[O-] ZINC000097955645 553832518 /nfs/dbraw/zinc/83/25/18/553832518.db2.gz KHFKIBALSXSCIY-IZHWHUGBSA-N -1 3 550.405 5.265 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000097955701 553833137 /nfs/dbraw/zinc/83/31/37/553833137.db2.gz UYOVYQNSPYFGNZ-LMKMVOKYSA-N -1 3 531.033 6.673 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097955735 553833639 /nfs/dbraw/zinc/83/36/39/553833639.db2.gz VLSDSOWSMUFISA-AFJIDDCJSA-N -1 3 568.695 7.198 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097956846 553842660 /nfs/dbraw/zinc/84/26/60/553842660.db2.gz SPAOKHAKLBCRAE-HSZRJFAPSA-N -1 3 548.661 6.026 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)cc3C)[C@H]2c2ccc(C)cc2)nc1C ZINC000097956879 553842986 /nfs/dbraw/zinc/84/29/86/553842986.db2.gz KOTKKWBOEHDFQG-MUUNZHRXSA-N -1 3 594.689 6.773 50 30 KKEAHM COc1ccc(Nc2nc(N=NCc3cc(Br)ccc3[O-])nc(Nc3ccc(OC)cc3)n2)cc1 ZINC000097959218 553861769 /nfs/dbraw/zinc/86/17/69/553861769.db2.gz TXTNTNUYNBLITB-VULFUBBASA-N -1 3 536.390 5.290 50 30 KKEAHM COc1cc(C(=O)Oc2cc3c4c(c2)C(C)=CC(C)(C)N4C(=O)/C3=N/c2ccc([O-])cc2)cc(OC)c1OC ZINC000097961723 553880349 /nfs/dbraw/zinc/88/03/49/553880349.db2.gz BVVGZWQEWKBITO-QCKNELIISA-N -1 3 528.561 5.300 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097967274 553916410 /nfs/dbraw/zinc/91/64/10/553916410.db2.gz GHOPCFOADZDUFM-KEEVHDRGSA-N -1 3 598.721 7.207 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097967438 553918474 /nfs/dbraw/zinc/91/84/74/553918474.db2.gz MDEUDPYMMFEUJI-SLQAJWMNSA-N -1 3 582.678 6.675 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)cc3)nc2c(C)c1 ZINC000097967455 553918920 /nfs/dbraw/zinc/91/89/20/553918920.db2.gz JRKIGLPJKGMXEQ-GHRAFVERSA-N -1 3 602.712 7.598 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097967612 553921063 /nfs/dbraw/zinc/92/10/63/553921063.db2.gz SGPLLRQOKWLXMN-CBZJRKILSA-N -1 3 554.624 5.976 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(Br)c3)sc2c1 ZINC000097967670 553921424 /nfs/dbraw/zinc/92/14/24/553921424.db2.gz GNFQORWHTZHRIM-IZHWHUGBSA-N -1 3 561.457 6.474 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097967751 553922839 /nfs/dbraw/zinc/92/28/39/553922839.db2.gz HNNMPCKKTLHDPD-WRHNGFHOSA-N -1 3 568.651 6.366 50 30 KKEAHM CCCCCCCCCCCCSc1c(O)cc(Sc2nnnn2-c2ccccc2)c([O-])c1Sc1ccc(Cl)cc1 ZINC000033353839 553927272 /nfs/dbraw/zinc/92/72/72/553927272.db2.gz DFEMBCDNSOJVTO-UHFFFAOYSA-N -1 3 629.317 10.042 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097969096 553936673 /nfs/dbraw/zinc/93/66/73/553936673.db2.gz YOPXNCLAIFERHT-HSZRJFAPSA-N -1 3 548.661 6.026 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C ZINC000097969150 553936956 /nfs/dbraw/zinc/93/69/56/553936956.db2.gz JWGUPNCLQCIZSQ-MUUNZHRXSA-N -1 3 594.689 6.773 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097969184 553937842 /nfs/dbraw/zinc/93/78/42/553937842.db2.gz SOYJOHFNSKEMJZ-CBZJRKILSA-N -1 3 556.640 6.200 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCC)c(OCC)c3)sc2c1 ZINC000097969319 553939597 /nfs/dbraw/zinc/93/95/97/553939597.db2.gz YUAOKSKFRFCXMM-LBEKAKSKSA-N -1 3 600.693 6.599 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097969369 553940234 /nfs/dbraw/zinc/94/02/34/553940234.db2.gz VABLZELVRQNSCG-HMILPKGGSA-N -1 3 552.652 6.584 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097969369 553940235 /nfs/dbraw/zinc/94/02/35/553940235.db2.gz VABLZELVRQNSCG-HMILPKGGSA-N -1 3 552.652 6.584 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969382 553940368 /nfs/dbraw/zinc/94/03/68/553940368.db2.gz ADUIMXAYCUMVKC-SSEXGKCCSA-N -1 3 614.720 7.045 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969582 553942589 /nfs/dbraw/zinc/94/25/89/553942589.db2.gz VNRUWBAMHCCOSQ-KCEHZKJRSA-N -1 3 626.775 7.987 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000097969633 553943524 /nfs/dbraw/zinc/94/35/24/553943524.db2.gz WXXOOPIWBHINHL-MHZLTWQESA-N -1 3 556.640 6.373 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000097969710 553943695 /nfs/dbraw/zinc/94/36/95/553943695.db2.gz ANPATNMQLKMQGC-KTBRYMIGSA-N -1 3 618.711 7.299 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000097969708 553943823 /nfs/dbraw/zinc/94/38/23/553943823.db2.gz ANPATNMQLKMQGC-MNAQKMTRSA-N -1 3 618.711 7.299 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000097969754 553944765 /nfs/dbraw/zinc/94/47/65/553944765.db2.gz ZRFJLQRLQWVIBJ-ROTAYESASA-N -1 3 588.685 7.290 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000097969786 553944992 /nfs/dbraw/zinc/94/49/92/553944992.db2.gz QBRQTJXJXWANIU-GRMGDBHTSA-N -1 3 646.765 7.997 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097969932 553947371 /nfs/dbraw/zinc/94/73/71/553947371.db2.gz ZAXUHVPMBSINAN-MRDQGFSESA-N -1 3 554.624 5.806 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)nc2c(C)c1 ZINC000097969999 553948242 /nfs/dbraw/zinc/94/82/42/553948242.db2.gz PBSJQHLTLPOXDS-GHRAFVERSA-N -1 3 602.712 7.598 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097970045 553948511 /nfs/dbraw/zinc/94/85/11/553948511.db2.gz IJEYLKQMARZSCU-SLQAJWMNSA-N -1 3 584.694 6.899 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097970186 553950901 /nfs/dbraw/zinc/95/09/01/553950901.db2.gz SYQFAILTFXIMJH-SONOPUAISA-N -1 3 584.694 6.980 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000097970316 553952573 /nfs/dbraw/zinc/95/25/73/553952573.db2.gz PIXNNCFZLJJBGW-XFSFLGPDSA-N -1 3 618.711 7.380 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000097970336 553952900 /nfs/dbraw/zinc/95/29/00/553952900.db2.gz QZVFJGIRBUQFFQ-XDBZFTIUSA-N -1 3 554.668 6.925 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000097970538 553955633 /nfs/dbraw/zinc/95/56/33/553955633.db2.gz LVHQGMSWFNPGNZ-JWIGPWBQSA-N -1 3 572.639 5.819 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970593 553956329 /nfs/dbraw/zinc/95/63/29/553956329.db2.gz LKRAGZFDSDNDEA-BGOLNKOXSA-N -1 3 612.748 7.597 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@H](c3ccc(Br)cc3)C[C@H]4C(F)(F)F)sc2C1 ZINC000033358587 553956849 /nfs/dbraw/zinc/95/68/49/553956849.db2.gz ZDLQNFCZVZXXHR-WNYOCNMUSA-N -1 3 640.957 8.296 50 30 KKEAHM N#Cc1c([N-]c2nc3ccccc3nc2N2CCN(C(c3ccccc3)c3ccccc3)CC2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000097984698 554017888 /nfs/dbraw/zinc/01/78/88/554017888.db2.gz JKHBAEYTNMOLOQ-UHFFFAOYSA-N -1 3 638.775 9.084 50 30 KKEAHM CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[N-]c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)C1 ZINC000097984869 554018785 /nfs/dbraw/zinc/01/87/85/554018785.db2.gz MYWHPRILKHMFCW-XMMPIXPASA-N -1 3 543.627 6.952 50 30 KKEAHM CC[C@H](Sc1nnc2c3ccccc3[nH]c2n1)C(=O)[N-]C1=NN=C(c2ccc(Br)cc2)CS1 ZINC000097995361 554034033 /nfs/dbraw/zinc/03/40/33/554034033.db2.gz FAZXJVFOKYKQJM-KRWDZBQOSA-N -1 3 540.472 5.603 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)c1[O-] ZINC000097997767 554040157 /nfs/dbraw/zinc/04/01/57/554040157.db2.gz ZPAFCRWWFNUYCY-JQAMDZJQSA-N -1 3 662.503 7.743 50 30 KKEAHM COc1ccc(Nc2nc(N=NCc3cccc(Br)c3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000098001230 554051984 /nfs/dbraw/zinc/05/19/84/554051984.db2.gz IOMGAKDOIYJTMY-AFUMVMLFSA-N -1 3 535.362 5.484 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1cccc(Br)c1 ZINC000098036835 554121067 /nfs/dbraw/zinc/12/10/67/554121067.db2.gz FLVJHDQZBJPNDJ-AOMKIAJQSA-N -1 3 518.436 5.948 50 30 KKEAHM CCOC(=O)[C@@]([O-])(c1ccc(N(C)C(NC(=O)c2ccccc2OCC)(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F ZINC000098042927 554123239 /nfs/dbraw/zinc/12/32/39/554123239.db2.gz CAGGYOZRKVWOBV-FQEVSTJZSA-N -1 3 590.439 5.085 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC=C)cc3C)[C@H]2c2ccc(C)cc2)nc1C ZINC000098046321 554137998 /nfs/dbraw/zinc/13/79/98/554137998.db2.gz DUCIHIXAEGZUFJ-XMMPIXPASA-N -1 3 544.629 5.759 50 30 KKEAHM CC(C)(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000098046610 554141682 /nfs/dbraw/zinc/14/16/82/554141682.db2.gz PSQARSYRQYYXFZ-RUZDIDTESA-N -1 3 561.059 6.801 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000098047986 554158382 /nfs/dbraw/zinc/15/83/82/554158382.db2.gz WJVDFKQPGOFNKY-IZHWHUGBSA-N -1 3 530.602 5.325 50 30 KKEAHM [O-]c1ccc(Br)cc1/C=N/c1ccc2nc(SCc3ccc(Br)cc3)sc2c1 ZINC000100055835 554196168 /nfs/dbraw/zinc/19/61/68/554196168.db2.gz OHYWZNMMKNHQJJ-BHGWPJFGSA-N -1 3 534.298 7.570 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000100076631 554204492 /nfs/dbraw/zinc/20/44/92/554204492.db2.gz CIZHBHLDOQFAAS-BVZFJXPGSA-N -1 3 540.454 5.868 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100077310 554205100 /nfs/dbraw/zinc/20/51/00/554205100.db2.gz OSHRVAZBLVYRAC-UPCLLVRISA-N -1 3 560.872 6.130 50 30 KKEAHM COc1ccc(Nc2nc(N=NCc3cc4c(cc3Br)OCO4)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000049767232 554325687 /nfs/dbraw/zinc/32/56/87/554325687.db2.gz CSFTVYLRMKRRPN-RPPGKUMJSA-N -1 3 579.371 5.213 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000053289995 554331249 /nfs/dbraw/zinc/33/12/49/554331249.db2.gz MCTKXNODNLRCJD-RUZDIDTESA-N -1 3 531.077 7.647 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000053289995 554331247 /nfs/dbraw/zinc/33/12/47/554331247.db2.gz MCTKXNODNLRCJD-RUZDIDTESA-N -1 3 531.077 7.647 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000053292072 554332444 /nfs/dbraw/zinc/33/24/44/554332444.db2.gz KDRXPXFOQQFQJF-XMMPIXPASA-N -1 3 529.574 6.003 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000053306033 554333073 /nfs/dbraw/zinc/33/30/73/554333073.db2.gz HOBSWOPKKAONSB-JMQGSBJISA-N -1 3 568.695 7.099 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000053319110 554335950 /nfs/dbraw/zinc/33/59/50/554335950.db2.gz FHOPAFLEIUHOSK-KEEVHDRGSA-N -1 3 574.658 7.503 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000053319278 554337282 /nfs/dbraw/zinc/33/72/82/554337282.db2.gz CYMWAFGYYDZLJK-AZWSXNEJSA-N -1 3 552.324 5.382 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])C=Cc1ccccc1 ZINC000053319278 554337284 /nfs/dbraw/zinc/33/72/84/554337284.db2.gz CYMWAFGYYDZLJK-AZWSXNEJSA-N -1 3 552.324 5.382 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000053332483 554338971 /nfs/dbraw/zinc/33/89/71/554338971.db2.gz LWHIMLHRXMWUTF-AREMUKBSSA-N -1 3 588.638 5.493 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000053332960 554339555 /nfs/dbraw/zinc/33/95/55/554339555.db2.gz MEOFQBLSASCEKX-GDJIYFAZSA-N -1 3 538.669 7.143 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000053332960 554339551 /nfs/dbraw/zinc/33/95/51/554339551.db2.gz MEOFQBLSASCEKX-GDJIYFAZSA-N -1 3 538.669 7.143 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000053333655 554339666 /nfs/dbraw/zinc/33/96/66/554339666.db2.gz GEMYNIOBWZXKIL-SANMLTNESA-N -1 3 544.629 6.030 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000053333720 554339825 /nfs/dbraw/zinc/33/98/25/554339825.db2.gz XIKOBSVLTLOWBK-QUGAMOGWSA-N -1 3 526.614 6.110 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000053335042 554340693 /nfs/dbraw/zinc/34/06/93/554340693.db2.gz AYUWVGXCSDHLBK-LJAQVGFWSA-N -1 3 584.694 6.892 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000053335047 554340780 /nfs/dbraw/zinc/34/07/80/554340780.db2.gz AYUWVGXCSDHLBK-GDLZYMKVSA-N -1 3 584.694 6.892 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000053339178 554343000 /nfs/dbraw/zinc/34/30/00/554343000.db2.gz HPEWCLFGJKCYFK-AREMUKBSSA-N -1 3 544.629 6.058 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000053339175 554343315 /nfs/dbraw/zinc/34/33/15/554343315.db2.gz HPEWCLFGJKCYFK-SANMLTNESA-N -1 3 544.629 6.058 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000053339435 554343592 /nfs/dbraw/zinc/34/35/92/554343592.db2.gz SPIQTOOXWNGUBA-NDEPHWFRSA-N -1 3 586.666 6.265 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100553579 554415350 /nfs/dbraw/zinc/41/53/50/554415350.db2.gz BEIFESRXCUTSIZ-PBBNMVCDSA-N -1 3 622.943 6.964 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100557467 554416899 /nfs/dbraw/zinc/41/68/99/554416899.db2.gz FMTVNPGDULBHRC-DWXRJYCRSA-N -1 3 620.993 6.865 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000100564882 554419400 /nfs/dbraw/zinc/41/94/00/554419400.db2.gz BYWFUOMQBBBQDB-DJUQAAIZSA-N -1 3 602.525 6.701 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000100575827 554423099 /nfs/dbraw/zinc/42/30/99/554423099.db2.gz GQVXBPXINIRPHX-SSOJOUAXSA-N -1 3 530.448 6.411 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000100576007 554423358 /nfs/dbraw/zinc/42/33/58/554423358.db2.gz VFNCMGGDZGDMLW-HFJWLAOPSA-N -1 3 604.925 6.148 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000059706422 554426242 /nfs/dbraw/zinc/42/62/42/554426242.db2.gz FSVQCVWFXBYEQK-XHCCPWGMSA-N -1 3 600.506 5.503 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000059706425 554426312 /nfs/dbraw/zinc/42/63/12/554426312.db2.gz FSVQCVWFXBYEQK-UZTOHYMASA-N -1 3 600.506 5.503 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100593313 554429464 /nfs/dbraw/zinc/42/94/64/554429464.db2.gz MNBAEYPXMCAEFK-SLQAJWMNSA-N -1 3 626.544 6.418 50 30 KKEAHM 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MVWGCPWRJWCBBB-CJJGVWJISA-N -1 3 526.614 6.126 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102559712 554967170 /nfs/dbraw/zinc/96/71/70/554967170.db2.gz MVWGCPWRJWCBBB-CJJGVWJISA-N -1 3 526.614 6.126 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000102561067 554968045 /nfs/dbraw/zinc/96/80/45/554968045.db2.gz BNMMBKYWTOHHDV-JUQULXIISA-N -1 3 586.666 5.889 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102563541 554969133 /nfs/dbraw/zinc/96/91/33/554969133.db2.gz YXEUHKLEMZFMIR-CJJGVWJISA-N -1 3 558.612 5.410 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000102588997 554973847 /nfs/dbraw/zinc/97/38/47/554973847.db2.gz MJECKADPLYITDS-GOBYDPEUSA-N -1 3 504.608 5.662 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000102651914 554996140 /nfs/dbraw/zinc/99/61/40/554996140.db2.gz BTXSXCSASFVQMM-JRPVAJNPSA-N -1 3 528.586 5.350 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102652017 554996464 /nfs/dbraw/zinc/99/64/64/554996464.db2.gz BGVFESSXRRYENF-SSELITHESA-N -1 3 542.613 5.572 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102652233 554996545 /nfs/dbraw/zinc/99/65/45/554996545.db2.gz GBZCFLCEYJTHQB-SSELITHESA-N -1 3 526.614 5.817 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102652919 554996955 /nfs/dbraw/zinc/99/69/55/554996955.db2.gz GDEFPYYRNZMRIY-XXASTYAFSA-N -1 3 554.668 6.608 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102652919 554996956 /nfs/dbraw/zinc/99/69/56/554996956.db2.gz GDEFPYYRNZMRIY-XXASTYAFSA-N -1 3 554.668 6.608 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000102653288 554997161 /nfs/dbraw/zinc/99/71/61/554997161.db2.gz MFIOCYLUGPBFDX-VDGASQMCSA-N -1 3 614.720 6.832 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000102653625 554997179 /nfs/dbraw/zinc/99/71/79/554997179.db2.gz MGJDGFUTNMBWDF-ZZIWUOEGSA-N -1 3 514.559 5.016 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(Br)cc3)sc2c1 ZINC000102653278 554997205 /nfs/dbraw/zinc/99/72/05/554997205.db2.gz UVZJCMZPIMCJNB-BBHOXHGRSA-N -1 3 561.457 6.317 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000102656169 554999106 /nfs/dbraw/zinc/99/91/06/554999106.db2.gz HAHPEXHKRBPKDI-SMOAUKQDSA-N -1 3 628.747 7.222 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102671879 555002657 /nfs/dbraw/zinc/00/26/57/555002657.db2.gz FQDRLVDWJCSRNM-CJJGVWJISA-N -1 3 542.613 5.826 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102694123 555009551 /nfs/dbraw/zinc/00/95/51/555009551.db2.gz BCTWYBKXENCARJ-COUQNMRISA-N -1 3 515.547 5.456 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102694901 555010135 /nfs/dbraw/zinc/01/01/35/555010135.db2.gz GDLVRPWBXQBPCI-SBXHHDGASA-N -1 3 500.576 5.557 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2OC)cc1C ZINC000102703830 555013729 /nfs/dbraw/zinc/01/37/29/555013729.db2.gz PEGWPKVDVWBSOC-NXLSWJSLSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102704547 555013902 /nfs/dbraw/zinc/01/39/02/555013902.db2.gz TWSHKLDIFUBZGK-NPJIAGGLSA-N -1 3 512.631 6.537 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102704547 555013903 /nfs/dbraw/zinc/01/39/03/555013903.db2.gz TWSHKLDIFUBZGK-NPJIAGGLSA-N -1 3 512.631 6.537 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102705193 555014358 /nfs/dbraw/zinc/01/43/58/555014358.db2.gz KTHWANXJBSLOAC-NPJIAGGLSA-N -1 3 530.602 5.647 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102706140 555014553 /nfs/dbraw/zinc/01/45/53/555014553.db2.gz KKOHCGAXQOCPFV-DHJMZRGKSA-N -1 3 528.630 6.337 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102706472 555015065 /nfs/dbraw/zinc/01/50/65/555015065.db2.gz AFQHFMXQWASFCF-BUANBSPESA-N -1 3 515.547 5.456 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102710385 555016415 /nfs/dbraw/zinc/01/64/15/555016415.db2.gz JKOPZSSXKXJOAY-IUKMQXEJSA-N -1 3 544.629 5.819 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102713517 555017612 /nfs/dbraw/zinc/01/76/12/555017612.db2.gz BBOYNHWVIAFSOD-CJJGVWJISA-N -1 3 512.631 6.617 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102713517 555017615 /nfs/dbraw/zinc/01/76/15/555017615.db2.gz BBOYNHWVIAFSOD-CJJGVWJISA-N -1 3 512.631 6.617 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2)c1 ZINC000102715008 555018224 /nfs/dbraw/zinc/01/82/24/555018224.db2.gz XIIJHCVBRXNMHK-ZZIWUOEGSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2)c1 ZINC000102715008 555018225 /nfs/dbraw/zinc/01/82/25/555018225.db2.gz XIIJHCVBRXNMHK-ZZIWUOEGSA-N -1 3 500.576 5.557 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(OCC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000102714680 555018303 /nfs/dbraw/zinc/01/83/03/555018303.db2.gz BJWHODQGDKLQJI-UUALVTFQSA-N -1 3 542.657 6.673 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000102716618 555018966 /nfs/dbraw/zinc/01/89/66/555018966.db2.gz FYPDQXKAIRRFSC-IUKMQXEJSA-N -1 3 514.603 5.892 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000102717787 555019319 /nfs/dbraw/zinc/01/93/19/555019319.db2.gz LUFYCUVMUWGTMX-CJJGVWJISA-N -1 3 528.630 6.282 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 ZINC000102729595 555023327 /nfs/dbraw/zinc/02/33/27/555023327.db2.gz CNEWTBKKDQSXID-ZHHPLPSFSA-N -1 3 504.633 6.335 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102731179 555023783 /nfs/dbraw/zinc/02/37/83/555023783.db2.gz RFZCYXWEBPUVJR-SBXHHDGASA-N -1 3 516.575 5.257 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102732640 555024144 /nfs/dbraw/zinc/02/41/44/555024144.db2.gz ZFWYMDAVBKPKCH-NPJIAGGLSA-N -1 3 531.077 7.436 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000102733242 555024310 /nfs/dbraw/zinc/02/43/10/555024310.db2.gz WXNFOXCFSFWUFY-CZNAVJSXSA-N -1 3 544.629 5.901 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102733303 555024370 /nfs/dbraw/zinc/02/43/70/555024370.db2.gz QHVBXNRPSJNWHZ-NXLSWJSLSA-N -1 3 500.576 5.502 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000102734519 555024554 /nfs/dbraw/zinc/02/45/54/555024554.db2.gz DRBJGZSBPVAZOA-CZNAVJSXSA-N -1 3 512.631 6.671 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000102734519 555024556 /nfs/dbraw/zinc/02/45/56/555024556.db2.gz DRBJGZSBPVAZOA-CZNAVJSXSA-N -1 3 512.631 6.671 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102735450 555025423 /nfs/dbraw/zinc/02/54/23/555025423.db2.gz FRAWSLHRNZFFGO-AIKCTZLLSA-N -1 3 516.619 5.727 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(Cl)cc3)sc2c1 ZINC000102771051 555059393 /nfs/dbraw/zinc/05/93/93/555059393.db2.gz MBJZNLIDCLIYCQ-BBHOXHGRSA-N -1 3 517.006 6.208 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000102771119 555059685 /nfs/dbraw/zinc/05/96/85/555059685.db2.gz IGSAGWVPIMZPNS-KWBQTAPJSA-N -1 3 514.578 6.002 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102856754 555087977 /nfs/dbraw/zinc/08/79/77/555087977.db2.gz MCJKGDYVWPLUEZ-COUQNMRISA-N -1 3 504.995 6.201 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102856888 555088338 /nfs/dbraw/zinc/08/83/38/555088338.db2.gz OVHMBNTWJUZOIV-NXLSWJSLSA-N -1 3 530.602 5.647 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000102864459 555094208 /nfs/dbraw/zinc/09/42/08/555094208.db2.gz DUOFRRLJEVBJBO-ZZIWUOEGSA-N -1 3 563.473 6.701 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102867235 555096628 /nfs/dbraw/zinc/09/66/28/555096628.db2.gz KXUKOWRWRPGNAR-LLAWDOGUSA-N -1 3 556.640 6.043 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000102869017 555098211 /nfs/dbraw/zinc/09/82/11/555098211.db2.gz VUGMDOQBIHBHKQ-FPRSLYQBSA-N -1 3 570.667 6.434 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102869290 555098849 /nfs/dbraw/zinc/09/88/49/555098849.db2.gz XRVNUZRLASPJSR-YMOXJMBTSA-N -1 3 524.642 6.425 50 30 KKEAHM CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102869290 555098852 /nfs/dbraw/zinc/09/88/52/555098852.db2.gz XRVNUZRLASPJSR-YMOXJMBTSA-N -1 3 524.642 6.425 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(OCc4ccccc4)cc3)nc2c(C)c1 ZINC000102869990 555099803 /nfs/dbraw/zinc/09/98/03/555099803.db2.gz UVMKHUYRQJGVOS-AFSDHNFUSA-N -1 3 604.684 6.890 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102870044 555100087 /nfs/dbraw/zinc/10/00/87/555100087.db2.gz DINGZXPGZDTWAZ-OGHRCCBNSA-N -1 3 540.597 5.341 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102870691 555100940 /nfs/dbraw/zinc/10/09/40/555100940.db2.gz YEOGAGWOQUCRTC-QBCYBHDASA-N -1 3 568.695 7.123 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102876784 555106594 /nfs/dbraw/zinc/10/65/94/555106594.db2.gz CUYXTFNSLFHMGL-NXLSWJSLSA-N -1 3 500.576 5.720 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102877477 555106899 /nfs/dbraw/zinc/10/68/99/555106899.db2.gz WGMBQHBFLJNBNP-OBVHCKHUSA-N -1 3 506.605 5.618 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000102883964 555112639 /nfs/dbraw/zinc/11/26/39/555112639.db2.gz MHVXHOIJVWPATE-NPJIAGGLSA-N -1 3 530.602 5.647 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102884397 555113182 /nfs/dbraw/zinc/11/31/82/555113182.db2.gz OTXXBHSWGZPQHC-IQKFOVTFSA-N -1 3 600.693 6.498 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102884800 555114558 /nfs/dbraw/zinc/11/45/58/555114558.db2.gz RVRONKCYPLHIOQ-QBTYMPIYSA-N -1 3 556.640 5.962 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102886640 555117291 /nfs/dbraw/zinc/11/72/91/555117291.db2.gz BYFNZARDCCOXRA-UJWLLDLUSA-N -1 3 542.613 5.653 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102888179 555120791 /nfs/dbraw/zinc/12/07/91/555120791.db2.gz LUCRLSAIIVDYBP-QMNXYOJKSA-N -1 3 598.721 7.214 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102888232 555121111 /nfs/dbraw/zinc/12/11/11/555121111.db2.gz FTRYHJRPKQUPAD-DFXXOVSGSA-N -1 3 586.666 6.190 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000102888738 555122205 /nfs/dbraw/zinc/12/22/05/555122205.db2.gz YRQQHAVJLJHLBP-QNIVJUIWSA-N -1 3 546.645 5.783 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889939 555124784 /nfs/dbraw/zinc/12/47/84/555124784.db2.gz UWCZCKDWXQRFAB-WRMLLFLMSA-N -1 3 568.695 7.042 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889939 555124788 /nfs/dbraw/zinc/12/47/88/555124788.db2.gz UWCZCKDWXQRFAB-WRMLLFLMSA-N -1 3 568.695 7.042 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102891089 555126924 /nfs/dbraw/zinc/12/69/24/555126924.db2.gz AIVIMROTDBANQX-XTUFCYCQSA-N -1 3 554.668 6.768 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc(Br)c1[O-] ZINC000102893572 555131038 /nfs/dbraw/zinc/13/10/38/555131038.db2.gz AKMWKOGKGLHIMO-BBHOXHGRSA-N -1 3 550.405 5.109 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102893992 555131991 /nfs/dbraw/zinc/13/19/91/555131991.db2.gz KKPWALZUXYAKGA-IUKMQXEJSA-N -1 3 560.628 5.519 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102894259 555132233 /nfs/dbraw/zinc/13/22/33/555132233.db2.gz JREQFQJRWVZUGC-ONQGDUAMSA-N -1 3 570.667 6.390 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000102894933 555133227 /nfs/dbraw/zinc/13/32/27/555133227.db2.gz HAKRXRLBKBWRLF-QMNXYOJKSA-N -1 3 598.721 6.988 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000102894927 555133262 /nfs/dbraw/zinc/13/32/62/555133262.db2.gz HAKRXRLBKBWRLF-DDLSXHCZSA-N -1 3 598.721 6.988 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102895050 555133490 /nfs/dbraw/zinc/13/34/90/555133490.db2.gz CQPSKRMPVMJZKL-CWMDRHISSA-N -1 3 572.639 5.662 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102895575 555134742 /nfs/dbraw/zinc/13/47/42/555134742.db2.gz HCJFTVHQOUHVGT-QMMFTLRZSA-N -1 3 614.720 6.970 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102895645 555134978 /nfs/dbraw/zinc/13/49/78/555134978.db2.gz LMQXEFVJGNISHN-HWTUVFLMSA-N -1 3 584.694 6.824 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccc(Oc4ccccc4)c3)nc2c(C)c1 ZINC000102899336 555139126 /nfs/dbraw/zinc/13/91/26/555139126.db2.gz YPBOISFCJDBTFU-UTDZTPKCSA-N -1 3 590.657 7.103 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCCC(C)C ZINC000102899737 555139319 /nfs/dbraw/zinc/13/93/19/555139319.db2.gz BNINGGZXPYQADM-XXAHXYPMSA-N -1 3 628.747 7.078 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(CC)cc2)nc1C ZINC000102899745 555139335 /nfs/dbraw/zinc/13/93/35/555139335.db2.gz QPRLDBQZBPKYTG-DFXXOVSGSA-N -1 3 596.705 6.704 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(CC)cc2)nc1C ZINC000102899747 555139426 /nfs/dbraw/zinc/13/94/26/555139426.db2.gz QPRLDBQZBPKYTG-TXTDGAROSA-N -1 3 596.705 6.704 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102925824 555150150 /nfs/dbraw/zinc/15/01/50/555150150.db2.gz RCUKABCHTKFLLA-MOBKVPTQSA-N -1 3 520.607 5.305 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102928270 555153477 /nfs/dbraw/zinc/15/34/77/555153477.db2.gz UCXHVGBFWUMFAY-NXLSWJSLSA-N -1 3 500.576 5.638 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102929211 555154764 /nfs/dbraw/zinc/15/47/64/555154764.db2.gz GMMNVDCJNHGXFT-CZNAVJSXSA-N -1 3 526.658 6.927 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102929211 555154766 /nfs/dbraw/zinc/15/47/66/555154766.db2.gz GMMNVDCJNHGXFT-CZNAVJSXSA-N -1 3 526.658 6.927 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102929212 555154803 /nfs/dbraw/zinc/15/48/03/555154803.db2.gz GMMNVDCJNHGXFT-CJJGVWJISA-N -1 3 526.658 6.927 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102929212 555154804 /nfs/dbraw/zinc/15/48/04/555154804.db2.gz GMMNVDCJNHGXFT-CJJGVWJISA-N -1 3 526.658 6.927 50 30 KKEAHM CCCCCCCCCCCCCCCCCCOC(=O)c1cc2cc(/N=N/c3cccc4cccc([O-])c43)ccc2[nH]1 ZINC000103001834 555201726 /nfs/dbraw/zinc/20/17/26/555201726.db2.gz MXJSNXTWUUZRAK-XQQUEIPISA-N -1 3 583.817 11.860 50 30 KKEAHM CCCCCCCCCCCCCC(=O)N[C@@H]([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000104145595 571374959 /nfs/dbraw/zinc/37/49/59/571374959.db2.gz RCOPXECDKHWPMT-OAQYLSRUSA-N -1 3 539.888 7.429 50 30 KKEAHM N#Cc1c([N-]C(=S)NC(=O)c2ccccc2)sc2c1C[C@H](c1ccc(Br)cc1)S[C@@H]2c1ccc(Br)cc1 ZINC000150382466 571467224 /nfs/dbraw/zinc/46/72/24/571467224.db2.gz FOEHBYHVSZHDSR-DNQXCXABSA-N -1 3 669.489 8.392 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150401355 571478290 /nfs/dbraw/zinc/47/82/90/571478290.db2.gz YMVLZIVZGIELPG-VKGTZQKMSA-N -1 3 646.600 6.229 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000150435632 571495431 /nfs/dbraw/zinc/49/54/31/571495431.db2.gz RWRGISZWCFFKKW-DNPZSINUSA-N -1 3 632.738 7.532 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000150435433 571495577 /nfs/dbraw/zinc/49/55/77/571495577.db2.gz KMDPUFFMEZVRFZ-WOMAKPEMSA-N -1 3 646.765 7.841 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1 ZINC000150435699 571495807 /nfs/dbraw/zinc/49/58/07/571495807.db2.gz CVRCQYXBOWAUFY-SPJLHVSVSA-N -1 3 662.764 7.622 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1 ZINC000150435692 571495840 /nfs/dbraw/zinc/49/58/40/571495840.db2.gz CVRCQYXBOWAUFY-ZTRTVBDWSA-N -1 3 662.764 7.622 50 30 KKEAHM O=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1/N=C/c1c([O-])ccc2ccccc21 ZINC000169483515 571553483 /nfs/dbraw/zinc/55/34/83/571553483.db2.gz OVDOJFWIHQPXLE-VTNSRFBWSA-N -1 3 500.510 5.844 50 30 KKEAHM CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000169683473 571558068 /nfs/dbraw/zinc/55/80/68/571558068.db2.gz NECKDIUOBMCBCN-NNSISHGFSA-N -1 3 540.454 5.867 50 30 KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)Nc2ccccc2Br)n1 ZINC000245241920 572216201 /nfs/dbraw/zinc/21/62/01/572216201.db2.gz UDQDCWSOHJKMCJ-RQTOMXEWSA-N -1 3 603.521 5.049 50 30 KKEAHM COc1ccc(-c2nc3cc(N=Cc4cc(Br)ccc4[O-])ccc3o2)cc1Br ZINC000252596715 572267049 /nfs/dbraw/zinc/26/70/49/572267049.db2.gz CLUYKSCUCXIBBO-UHFFFAOYSA-N -1 3 502.162 6.485 50 30 KKEAHM COc1ccc(CCNC(=O)CSc2nc3ccc(N=Cc4c([O-])ccc5ccccc54)cc3s2)cc1OC ZINC000252605838 572267831 /nfs/dbraw/zinc/26/78/31/572267831.db2.gz GNGVJGWNIYRITM-UHFFFAOYSA-N -1 3 557.697 6.374 50 30 KKEAHM O=C(CSc1nc2ccc(N=Cc3cc(Br)ccc3[O-])cc2s1)NCCc1ccccc1 ZINC000252607015 572267968 /nfs/dbraw/zinc/26/79/68/572267968.db2.gz GXNLDIPPQCQFGD-UHFFFAOYSA-N -1 3 526.481 5.966 50 30 KKEAHM COc1cc(Br)c(Br)c(C=Nc2cc(-c3nc4ccccc4o3)ccc2C)c1[O-] ZINC000252617646 572269000 /nfs/dbraw/zinc/26/90/00/572269000.db2.gz KXOBXCLNCNPESL-UHFFFAOYSA-N -1 3 516.189 6.793 50 30 KKEAHM COc1cc(Br)c(Br)c(C=Nc2cccc(-c3cc4ccccc4oc3=O)c2)c1[O-] ZINC000252620622 572269352 /nfs/dbraw/zinc/26/93/52/572269352.db2.gz MIDLGFBHKVVTCC-UHFFFAOYSA-N -1 3 529.184 6.450 50 30 KKEAHM CCOc1cc(Br)c(Br)c(C=Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1[O-] ZINC000252620130 572269425 /nfs/dbraw/zinc/26/94/25/572269425.db2.gz LXXKZZATYLAPHX-UHFFFAOYSA-N -1 3 585.079 8.182 50 30 KKEAHM Cc1ccccc1Nc1nc(N=NC(C)c2ccc(Br)cc2)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000252640433 572272274 /nfs/dbraw/zinc/27/22/74/572272274.db2.gz YTVMSBGIWJQTND-UHFFFAOYSA-N -1 3 533.390 6.174 50 30 KKEAHM CCOc1cc(Br)c(Br)c(C=Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)c1[O-] ZINC000252643837 572272497 /nfs/dbraw/zinc/27/24/97/572272497.db2.gz ZXPXDCXVRXMGFJ-UHFFFAOYSA-N -1 3 544.243 7.492 50 30 KKEAHM O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc(Nc2ccc(N=Cc3cc(Br)ccc3[O-])cc2)c1Nc1ccccc1 ZINC000254745581 572303417 /nfs/dbraw/zinc/30/34/17/572303417.db2.gz LJXAEUQIIBMQLP-UHFFFAOYSA-N -1 3 735.432 8.865 50 30 KKEAHM COc1cc(-c2csc(=NC3CCCCC3)n2N=C(C)c2ccc3ccccc3c2[O-])cc(OC)c1OC ZINC000254287795 1072843389 /nfs/dbraw/zinc/84/33/89/1072843389.db2.gz AVWOTIZBSSJPPI-UHFFFAOYSA-N -1 3 531.678 6.607 50 30 KKEAHM O=C(CON=Cc1cc(Br)ccc1[O-])N(Cc1ccccc1)[C@H](Cc1ccccc1)c1ccc(F)cc1 ZINC000254550481 1072863411 /nfs/dbraw/zinc/86/34/11/1072863411.db2.gz QNDSRYMTYBBPJY-MUUNZHRXSA-N -1 3 561.451 6.657 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000000649685 193867598 /nfs/dbraw/zinc/86/75/98/193867598.db2.gz JFSQIPRICPAPOJ-QLXKLKPCSA-N -1 3 586.479 5.494 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000004067507 291943534 /nfs/dbraw/zinc/94/35/34/291943534.db2.gz QFFUMWYJDFGFQK-CMJOXMDJSA-N -1 3 546.845 5.741 50 30 biogenic,in-vitro KKEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000648972 551510454 /nfs/dbraw/zinc/51/04/54/551510454.db2.gz MMDHJBFILVAKNA-LMKMVOKYSA-N -1 3 572.452 5.105 50 30 KKEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000648980 551510490 /nfs/dbraw/zinc/51/04/90/551510490.db2.gz MMDHJBFILVAKNA-CPJLOUKISA-N -1 3 572.452 5.105 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1ccc(Cn3cc(Br)cn3)cc1)CCCCC2 ZINC000000649339 551510922 /nfs/dbraw/zinc/51/09/22/551510922.db2.gz MQYVGDPQCSRTPF-UHFFFAOYSA-N -1 3 514.474 5.023 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000000681741 551524573 /nfs/dbraw/zinc/52/45/73/551524573.db2.gz QSGYSFROCRAIND-QMTYFTJSSA-N -1 3 521.411 6.151 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000000703115 551530740 /nfs/dbraw/zinc/53/07/40/551530740.db2.gz CYYFCIWNGWOESQ-RUZDIDTESA-N -1 3 526.570 6.238 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O ZINC000000720154 551536866 /nfs/dbraw/zinc/53/68/66/551536866.db2.gz DJXXFQVNMAHYHH-HSZRJFAPSA-N -1 3 508.368 5.645 50 30 KKEAHM CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Cl)c([O-])c(OC)c2)cc1OC ZINC000000729500 551539024 /nfs/dbraw/zinc/53/90/24/551539024.db2.gz HYGLBOITTUWDHO-YMGMXPECSA-N -1 3 521.013 6.441 50 30 KKEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5cccs5)cc4C(F)(F)F)c3Cl)sc2C1 ZINC000000845353 551548894 /nfs/dbraw/zinc/54/88/94/551548894.db2.gz MZXMPOVXRUSPKH-SNVBAGLBSA-N -1 3 521.977 6.440 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CC[C@H](C)C5)c(Br)c3n2)cc1 ZINC000000995778 551594288 /nfs/dbraw/zinc/59/42/88/551594288.db2.gz NYPHIIPLXOLWLP-LBPRGKRZSA-N -1 3 590.425 6.496 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)[N-]c4sc5c(c4C#N)CC[C@@H](C)C5)c3n2)cc1 ZINC000000997749 551595106 /nfs/dbraw/zinc/59/51/06/551595106.db2.gz ZBQLGMDGOSVZHW-CYBMUJFWSA-N -1 3 511.529 5.734 50 30 KKEAHM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000001067220 551602209 /nfs/dbraw/zinc/60/22/09/551602209.db2.gz DPISGKOOOJLHHC-CHAGWJKLSA-N -1 3 506.986 6.051 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(OC)c2)C3)cc(Br)c1[O-] ZINC000001077112 551604537 /nfs/dbraw/zinc/60/45/37/551604537.db2.gz FZTRBCOBZGCJTQ-XGCWNURASA-N -1 3 535.438 6.542 50 30 KKEAHM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000001077356 551604853 /nfs/dbraw/zinc/60/48/53/551604853.db2.gz JLANFYPDAWHHAF-RXAIFQJESA-N -1 3 537.012 6.060 50 30 KKEAHM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000001077359 551604869 /nfs/dbraw/zinc/60/48/69/551604869.db2.gz JLANFYPDAWHHAF-QZXCRCNTSA-N -1 3 537.012 6.060 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000001201364 551623311 /nfs/dbraw/zinc/62/33/11/551623311.db2.gz QAFILSKSPCGJCJ-CJAUYULYSA-N -1 3 540.454 5.724 50 30 KKEAHM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001434711 551670656 /nfs/dbraw/zinc/67/06/56/551670656.db2.gz MEZHBYFCCZVRLA-YVORESIASA-N -1 3 581.463 6.169 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001446893 551674201 /nfs/dbraw/zinc/67/42/01/551674201.db2.gz JFKKVWKRAIPTOI-XMMPIXPASA-N -1 3 546.601 5.422 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2OC)cc1C ZINC000001451425 551675995 /nfs/dbraw/zinc/67/59/95/551675995.db2.gz YSVCNPPUYNKYTM-RUZDIDTESA-N -1 3 544.629 6.030 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000001451411 551676001 /nfs/dbraw/zinc/67/60/01/551676001.db2.gz MTBHJPZZOUEDQD-RUZDIDTESA-N -1 3 544.629 6.058 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000001480609 551681586 /nfs/dbraw/zinc/68/15/86/551681586.db2.gz DYPROMHWCBPBNU-VWLOTQADSA-N -1 3 544.629 6.030 50 30 KKEAHM CCC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)sc2C1 ZINC000001833706 551712006 /nfs/dbraw/zinc/71/20/06/551712006.db2.gz YVHLWBAEWSJRBL-OAHLLOKOSA-N -1 3 501.674 5.313 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(Br)cc4)nc3c2)c1[O-] ZINC000001882896 551724623 /nfs/dbraw/zinc/72/46/23/551724623.db2.gz ACDSPDTWEVPVLJ-KIBLKLHPSA-N -1 3 581.058 7.247 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)c1[O-] ZINC000001884365 551724976 /nfs/dbraw/zinc/72/49/76/551724976.db2.gz LCHAJVVVGHCTCX-BRJLIKDPSA-N -1 3 516.189 6.875 50 30 KKEAHM [O-]c1ccc2ccccc2c1/C=N/c1ccc(Cc2ccc(/N=C/c3c(O)ccc4ccccc43)cc2)cc1 ZINC000001950629 551735139 /nfs/dbraw/zinc/73/51/39/551735139.db2.gz FECLBTRXQLVKAQ-BVDGQYGUSA-N -1 3 506.605 8.496 50 30 KKEAHM CCC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3I)sc2C1 ZINC000002158559 551780331 /nfs/dbraw/zinc/78/03/31/551780331.db2.gz LGXSNRWANAIJDM-CYBMUJFWSA-N -1 3 537.492 5.892 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(I)c1[O-] ZINC000002188089 551788411 /nfs/dbraw/zinc/78/84/11/551788411.db2.gz LCSWXTXTCFHNLI-RUZDIDTESA-N -1 3 539.413 6.858 50 30 KKEAHM Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000002316582 552092758 /nfs/dbraw/zinc/09/27/58/552092758.db2.gz ZVNZQGWVAMIVPW-SNVBAGLBSA-N -1 3 505.452 6.142 50 30 KKEAHM C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(C(=O)[N-]c2nnc(CC)s2)c1 ZINC000002653233 552147704 /nfs/dbraw/zinc/14/77/04/552147704.db2.gz OPJAPWIVVBBIGD-UHFFFAOYSA-N -1 3 530.981 5.406 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000002757449 552178789 /nfs/dbraw/zinc/17/87/89/552178789.db2.gz TWVXWXWWTBLVCL-KCWXNJEJSA-N -1 3 560.046 6.038 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000002757450 552178830 /nfs/dbraw/zinc/17/88/30/552178830.db2.gz TWVXWXWWTBLVCL-LGGPFLRQSA-N -1 3 560.046 6.038 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002762234 552182790 /nfs/dbraw/zinc/18/27/90/552182790.db2.gz KNTBAXWYACCCPQ-CPJLOUKISA-N -1 3 556.453 5.487 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002771912 552184960 /nfs/dbraw/zinc/18/49/60/552184960.db2.gz WMLBLQLKRWQXID-SSOJOUAXSA-N -1 3 590.898 5.758 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002776496 552187409 /nfs/dbraw/zinc/18/74/09/552187409.db2.gz RBPYSUXUCHVSBR-SSOJOUAXSA-N -1 3 556.453 5.487 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002776377 552187421 /nfs/dbraw/zinc/18/74/21/552187421.db2.gz CYSLICZRWGFRAB-SSOJOUAXSA-N -1 3 574.899 6.522 50 30 KKEAHM Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NC(=S)[N-]c3sc4c(c3C#N)CC[C@H](C)C4)cc12 ZINC000002801892 552194918 /nfs/dbraw/zinc/19/49/18/552194918.db2.gz PYUCXCNNHIUNFJ-KRWDZBQOSA-N -1 3 512.704 6.491 50 30 KKEAHM C=CCn1c(SCC(=O)Nc2ccc(I)cc2C(C)C)nnc1-c1ccccc1[O-] ZINC000002852670 552201445 /nfs/dbraw/zinc/20/14/45/552201445.db2.gz HQCPMZYKENBLCR-UHFFFAOYSA-N -1 3 534.423 5.296 50 30 KKEAHM C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cc(Br)ccc1[O-] ZINC000002858771 552202993 /nfs/dbraw/zinc/20/29/93/552202993.db2.gz XCIUJARMYTYQTC-UHFFFAOYSA-N -1 3 514.232 5.637 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4cccc(Cl)c4)nc3c2)c1[O-] ZINC000003033453 552268401 /nfs/dbraw/zinc/26/84/01/552268401.db2.gz JNMAFKVXLBSHBO-KIBLKLHPSA-N -1 3 536.607 7.138 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4cc(Cl)ccc4o3)c2)c1[O-] ZINC000003044568 552275427 /nfs/dbraw/zinc/27/54/27/552275427.db2.gz QRNDCOZUIQTRRE-KIBLKLHPSA-N -1 3 536.607 7.138 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(I)cc2)c1[O-] ZINC000003066661 552285049 /nfs/dbraw/zinc/28/50/49/552285049.db2.gz RNRGXNSVCPPODD-CNHKJKLMSA-N -1 3 510.951 5.281 50 30 KKEAHM Cc1ccc(N[C@]2([N-]S(=O)(=O)c3ccc(C)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1 ZINC000003123246 552291147 /nfs/dbraw/zinc/29/11/47/552291147.db2.gz YZANZYXHMAVSSD-IBGZPJMESA-N -1 3 577.144 6.010 50 30 KKEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2c1cccc(Cl)c1 ZINC000003626612 552395579 /nfs/dbraw/zinc/39/55/79/552395579.db2.gz IUSQDAFQKHEMFX-QFIPXVFZSA-N -1 3 547.382 5.263 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000003629550 552396817 /nfs/dbraw/zinc/39/68/17/552396817.db2.gz LEMQIJMAVHQUMR-OAHLLOKOSA-N -1 3 558.029 7.405 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000004067818 552433185 /nfs/dbraw/zinc/43/31/85/552433185.db2.gz RKNJSWMVVBCSJN-IQGLISFBSA-N -1 3 556.453 5.105 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000004112746 552438419 /nfs/dbraw/zinc/43/84/19/552438419.db2.gz CKZDZDODDIJRTB-WXTAPIANSA-N -1 3 576.542 6.756 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000004641998 552470397 /nfs/dbraw/zinc/47/03/97/552470397.db2.gz YZVUUAFCXMKXRH-DNOBIOAJSA-N -1 3 538.669 7.009 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000004641998 552470398 /nfs/dbraw/zinc/47/03/98/552470398.db2.gz YZVUUAFCXMKXRH-DNOBIOAJSA-N -1 3 538.669 7.009 50 30 KKEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000005355334 552498509 /nfs/dbraw/zinc/49/85/09/552498509.db2.gz BGRHDNBMPHXXDE-RUZDIDTESA-N -1 3 562.688 6.632 50 30 KKEAHM CCOC(=O)c1ccc(/N=C2C(=N\c3ccc(C(=O)OCC)cc3)\S/C(=N\N=C\c3ccccc3[O-])N\2c2ccccc2)cc1 ZINC000008399221 553000596 /nfs/dbraw/zinc/00/05/96/553000596.db2.gz PSNVMQFRBPBWSI-YMMNZHPYSA-N -1 3 619.703 7.149 50 30 KKEAHM Cc1ccc(S(=O)(=O)N(Cc2noc(-c3ccccc3[O-])n2)c2ccccc2N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1 ZINC000008400278 553004237 /nfs/dbraw/zinc/00/42/37/553004237.db2.gz FFSDJGZTCADTRE-UHFFFAOYSA-N -1 3 638.790 7.746 50 30 KKEAHM [O-]c1c(I)cc(I)cc1C=Nc1ccc2nc(-c3ccccc3)[nH]c2c1 ZINC000008427634 553020320 /nfs/dbraw/zinc/02/03/20/553020320.db2.gz BFURCHACHZIBGR-FOKLQQMPSA-N -1 3 565.152 5.895 50 30 KKEAHM CCc1ccccc1/N=C1\S/C(=C\c2cc(Br)c([O-])c(OC)c2)C(=O)N1c1ccccc1CC ZINC000008430411 553021532 /nfs/dbraw/zinc/02/15/32/553021532.db2.gz UVFKTWWAIZOZPL-HVSIYQNKSA-N -1 3 537.479 7.097 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CC[C@@H](C(C)(C)C)C5)c(Br)c3n2)cc1 ZINC000008430654 553021984 /nfs/dbraw/zinc/02/19/84/553021984.db2.gz YXPMQSLOJDEPKW-OAHLLOKOSA-N -1 3 632.506 7.523 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000008441715 553041763 /nfs/dbraw/zinc/04/17/63/553041763.db2.gz OUMGRERBGAAKRO-SSEXGKCCSA-N -1 3 596.705 7.876 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000008441723 553041779 /nfs/dbraw/zinc/04/17/79/553041779.db2.gz GOMVGANOABEUSP-YTTGMZPUSA-N -1 3 616.695 8.030 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000008441724 553041820 /nfs/dbraw/zinc/04/18/20/553041820.db2.gz GUBIBNDVVYUOFC-HHHXNRCGSA-N -1 3 522.626 7.566 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4cc5ccccc5o4)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000008441724 553041823 /nfs/dbraw/zinc/04/18/23/553041823.db2.gz GUBIBNDVVYUOFC-HHHXNRCGSA-N -1 3 522.626 7.566 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000008740706 553132423 /nfs/dbraw/zinc/13/24/23/553132423.db2.gz JMUVNZQYDRPQIU-XMMPIXPASA-N -1 3 500.576 5.659 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008837209 553163723 /nfs/dbraw/zinc/16/37/23/553163723.db2.gz JGAKBAHFZIOUST-HSZRJFAPSA-N -1 3 504.995 6.358 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(F)cc2)cc1C ZINC000008894992 553178114 /nfs/dbraw/zinc/17/81/14/553178114.db2.gz JSIFSGKEGXQOEK-XMMPIXPASA-N -1 3 502.567 6.152 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008900846 553181616 /nfs/dbraw/zinc/18/16/16/553181616.db2.gz IKJMSIKKSJQRJV-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008900846 553181617 /nfs/dbraw/zinc/18/16/17/553181617.db2.gz IKJMSIKKSJQRJV-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008934735 553193239 /nfs/dbraw/zinc/19/32/39/553193239.db2.gz KPWXHJMPWCJMEA-VWLOTQADSA-N -1 3 500.595 6.904 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000008974063 553195761 /nfs/dbraw/zinc/19/57/61/553195761.db2.gz RYPOAJQAEHERGM-HSZRJFAPSA-N -1 3 502.661 7.055 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000008974063 553195763 /nfs/dbraw/zinc/19/57/63/553195763.db2.gz RYPOAJQAEHERGM-HSZRJFAPSA-N -1 3 502.661 7.055 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000009008713 553199206 /nfs/dbraw/zinc/19/92/06/553199206.db2.gz CFIKBMQEVMCVOD-JOCHJYFZSA-N -1 3 502.548 5.105 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000009045235 553203290 /nfs/dbraw/zinc/20/32/90/553203290.db2.gz GAHDEJUMKWHAID-RUZDIDTESA-N -1 3 514.603 6.022 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000009045235 553203292 /nfs/dbraw/zinc/20/32/92/553203292.db2.gz GAHDEJUMKWHAID-RUZDIDTESA-N -1 3 514.603 6.022 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009046275 553203796 /nfs/dbraw/zinc/20/37/96/553203796.db2.gz FJWHJFQSLUIBSO-VWLOTQADSA-N -1 3 516.594 6.740 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(O)cc3)nc2c(C)c1 ZINC000009124462 553212826 /nfs/dbraw/zinc/21/28/26/553212826.db2.gz CQGJLYZALSCQQT-IVCQMTBJSA-N -1 3 512.587 5.725 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000009178744 553216598 /nfs/dbraw/zinc/21/65/98/553216598.db2.gz FBJVZPXALWIJFT-RUZDIDTESA-N -1 3 514.603 6.185 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000009185674 553217453 /nfs/dbraw/zinc/21/74/53/553217453.db2.gz DDFLZMDHMYDWMN-QFIPXVFZSA-N -1 3 518.591 5.203 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009186569 553217682 /nfs/dbraw/zinc/21/76/82/553217682.db2.gz ZCTZBSPRSYLQRG-XMMPIXPASA-N -1 3 500.551 6.092 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009186762 553217845 /nfs/dbraw/zinc/21/78/45/553217845.db2.gz NJSZSVZTLMEWNY-VWLOTQADSA-N -1 3 512.587 5.961 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000009190946 553218400 /nfs/dbraw/zinc/21/84/00/553218400.db2.gz QTRDVIOQXRWDIZ-XMMPIXPASA-N -1 3 514.559 5.167 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000009190947 553218439 /nfs/dbraw/zinc/21/84/39/553218439.db2.gz QTRDVIOQXRWDIZ-DEOSSOPVSA-N -1 3 514.559 5.167 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009234364 553224978 /nfs/dbraw/zinc/22/49/78/553224978.db2.gz LXSIVJTXJCVAKC-XMMPIXPASA-N -1 3 512.587 5.791 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009240114 553226051 /nfs/dbraw/zinc/22/60/51/553226051.db2.gz CAFGUMMHUXJQKI-AREMUKBSSA-N -1 3 526.658 7.002 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009240114 553226054 /nfs/dbraw/zinc/22/60/54/553226054.db2.gz CAFGUMMHUXJQKI-AREMUKBSSA-N -1 3 526.658 7.002 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2OC)cc1 ZINC000009275077 553232616 /nfs/dbraw/zinc/23/26/16/553232616.db2.gz XWZSWQSVKYGXDN-DEOSSOPVSA-N -1 3 500.576 5.795 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000009280227 553233125 /nfs/dbraw/zinc/23/31/25/553233125.db2.gz JOWFCEZEDLFOLF-RUZDIDTESA-N -1 3 517.050 7.473 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000009302151 553236456 /nfs/dbraw/zinc/23/64/56/553236456.db2.gz MIVODXLOWUNYJA-XMMPIXPASA-N -1 3 500.620 6.895 50 30 KKEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000009302151 553236458 /nfs/dbraw/zinc/23/64/58/553236458.db2.gz MIVODXLOWUNYJA-XMMPIXPASA-N -1 3 500.620 6.895 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009308715 553237731 /nfs/dbraw/zinc/23/77/31/553237731.db2.gz FFLWWJSHRIQDMK-QUGAMOGWSA-N -1 3 510.615 6.273 50 30 KKEAHM CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009308715 553237732 /nfs/dbraw/zinc/23/77/32/553237732.db2.gz FFLWWJSHRIQDMK-QUGAMOGWSA-N -1 3 510.615 6.273 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009349949 553244924 /nfs/dbraw/zinc/24/49/24/553244924.db2.gz KNXRNMUDDVMPGX-CLYVBNDRSA-N -1 3 524.642 6.582 50 30 KKEAHM CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009349949 553244925 /nfs/dbraw/zinc/24/49/25/553244925.db2.gz KNXRNMUDDVMPGX-CLYVBNDRSA-N -1 3 524.642 6.582 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009349947 553244973 /nfs/dbraw/zinc/24/49/73/553244973.db2.gz KNXRNMUDDVMPGX-DNOBIOAJSA-N -1 3 524.642 6.582 50 30 KKEAHM CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009349947 553244976 /nfs/dbraw/zinc/24/49/76/553244976.db2.gz KNXRNMUDDVMPGX-DNOBIOAJSA-N -1 3 524.642 6.582 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009349946 553245004 /nfs/dbraw/zinc/24/50/04/553245004.db2.gz KNXRNMUDDVMPGX-MYUZEXMDSA-N -1 3 524.642 6.582 50 30 KKEAHM CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009349946 553245006 /nfs/dbraw/zinc/24/50/06/553245006.db2.gz KNXRNMUDDVMPGX-MYUZEXMDSA-N -1 3 524.642 6.582 50 30 KKEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000009350878 553245289 /nfs/dbraw/zinc/24/52/89/553245289.db2.gz PHPWPJKDXWPOQQ-OYLFLEFRSA-N -1 3 517.006 6.364 50 30 KKEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009357192 553246785 /nfs/dbraw/zinc/24/67/85/553246785.db2.gz BTXFQYRDPZXLFI-HFJWLAOPSA-N -1 3 510.615 6.328 50 30 KKEAHM Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009357192 553246787 /nfs/dbraw/zinc/24/67/87/553246787.db2.gz BTXFQYRDPZXLFI-HFJWLAOPSA-N -1 3 510.615 6.328 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(F)cc3)sc2c1 ZINC000009358003 553247213 /nfs/dbraw/zinc/24/72/13/553247213.db2.gz ZLMADZVKLURLTD-IZHWHUGBSA-N -1 3 500.551 5.850 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000009357881 553247225 /nfs/dbraw/zinc/24/72/25/553247225.db2.gz KWLIMVNNCLKXJE-RUZDIDTESA-N -1 3 514.603 6.049 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009380582 553251961 /nfs/dbraw/zinc/25/19/61/553251961.db2.gz JVALQYIPCJGNNO-NRFANRHFSA-N -1 3 505.393 6.150 50 30 KKEAHM Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000009446226 553265589 /nfs/dbraw/zinc/26/55/89/553265589.db2.gz LEJSYYCGIBGAPM-MHZLTWQESA-N -1 3 524.642 6.937 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009451664 553265989 /nfs/dbraw/zinc/26/59/89/553265989.db2.gz YAEWTGQQPAONDQ-HSZRJFAPSA-N -1 3 508.368 5.639 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(O)c(OC)c2)c1 ZINC000009461044 553267202 /nfs/dbraw/zinc/26/72/02/553267202.db2.gz CQPGIXVSHSLFBK-QHCPKHFHSA-N -1 3 502.548 5.110 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009462936 553268701 /nfs/dbraw/zinc/26/87/01/553268701.db2.gz YCTRVXBLLCLDIS-RUZDIDTESA-N -1 3 514.603 6.103 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000009463032 553268734 /nfs/dbraw/zinc/26/87/34/553268734.db2.gz XEWAUSPGZQZHRP-DEOSSOPVSA-N -1 3 516.575 5.413 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009463307 553268879 /nfs/dbraw/zinc/26/88/79/553268879.db2.gz UFQSCUHBUJPFST-SANMLTNESA-N -1 3 525.630 6.079 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009507601 553275940 /nfs/dbraw/zinc/27/59/40/553275940.db2.gz LGTYRLXELYRZFH-AREMUKBSSA-N -1 3 510.615 6.376 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cnn4c3nc(-c3ccco3)cc4C(F)(F)F)sc2C1 ZINC000009775330 553303811 /nfs/dbraw/zinc/30/38/11/553303811.db2.gz VBQXZZGBNYFSRN-CYBMUJFWSA-N -1 3 513.545 6.345 50 30 KKEAHM CCOc1cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(OCC)c1OCC ZINC000010039370 553326431 /nfs/dbraw/zinc/32/64/31/553326431.db2.gz VWTRDDPISLLWKP-QGZVFWFLSA-N -1 3 529.728 6.094 50 30 KKEAHM COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1[O-] ZINC000012384434 553362451 /nfs/dbraw/zinc/36/24/51/553362451.db2.gz ZUSLCFKSTBQLIT-UHFFFAOYSA-N -1 3 522.379 5.406 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 ZINC000013550608 553470140 /nfs/dbraw/zinc/47/01/40/553470140.db2.gz LOTCVAQTTUVMAP-QHCPKHFHSA-N -1 3 504.633 6.492 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2OC)cc1C ZINC000013549446 553470168 /nfs/dbraw/zinc/47/01/68/553470168.db2.gz GCACQWFNOIDTGX-RUZDIDTESA-N -1 3 514.603 6.022 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2OC)cc1C ZINC000013549446 553470171 /nfs/dbraw/zinc/47/01/71/553470171.db2.gz GCACQWFNOIDTGX-RUZDIDTESA-N -1 3 514.603 6.022 50 30 KKEAHM Cc1nnc(SCc2cc(=O)[n-]c(NC(=NC(=O)c3ccccc3)Nc3cccc(Cl)c3)n2)s1 ZINC000018178555 553607631 /nfs/dbraw/zinc/60/76/31/553607631.db2.gz XUWGSUONEGTYGY-UHFFFAOYSA-N -1 3 512.020 5.008 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1cccc(Cl)c1Cl ZINC000018197069 553608644 /nfs/dbraw/zinc/60/86/44/553608644.db2.gz OZVZBFCTWGMUTH-QKKBWIMNSA-N -1 3 508.430 6.492 50 30 KKEAHM CCN(CC)c1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018197669 553609000 /nfs/dbraw/zinc/60/90/00/553609000.db2.gz XUPKNADQDCOCAL-FNZWTVRRSA-N -1 3 510.663 6.032 50 30 KKEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(I)cc1 ZINC000018266526 553611626 /nfs/dbraw/zinc/61/16/26/553611626.db2.gz ZLWKWQCILAJPKS-IBGZPJMESA-N -1 3 511.363 5.383 50 30 KKEAHM CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000019848589 553623642 /nfs/dbraw/zinc/62/36/42/553623642.db2.gz ZFTAAHUTCSAKMW-JOCHJYFZSA-N -1 3 520.464 5.891 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000019855047 553624092 /nfs/dbraw/zinc/62/40/92/553624092.db2.gz GDZKSQYXJHQXJU-QHCPKHFHSA-N -1 3 526.427 5.511 50 30 KKEAHM COc1cc(Br)cc(/C=N/c2ccc(Sc3ccccc3)nc2Sc2ccccc2)c1[O-] ZINC000095704632 553709172 /nfs/dbraw/zinc/70/91/72/553709172.db2.gz OTYLONZRHSYDDJ-JVWAILMASA-N -1 3 523.477 7.611 50 30 KKEAHM CCOC(=O)[C@@]([O-])(c1ccc(NC(NC(=O)c2ccccc2OCC)(C(F)(F)F)C(F)(F)F)c(C)c1)C(F)(F)F ZINC000095725698 553710636 /nfs/dbraw/zinc/71/06/36/553710636.db2.gz BRDKMYDVRQVFJR-FQEVSTJZSA-N -1 3 590.439 5.370 50 30 KKEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000096022103 553719710 /nfs/dbraw/zinc/71/97/10/553719710.db2.gz WZPRDWMTJSFJHO-DEOSSOPVSA-N -1 3 560.672 6.192 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccncc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097939531 553759671 /nfs/dbraw/zinc/75/96/71/553759671.db2.gz MQXFPEDVANDGRO-SANMLTNESA-N -1 3 543.645 6.279 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(CC)cc2)nc1C ZINC000097951724 553810801 /nfs/dbraw/zinc/81/08/01/553810801.db2.gz CJZDWFFOUQSMJL-HSZRJFAPSA-N -1 3 532.618 5.457 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097952165 553813441 /nfs/dbraw/zinc/81/34/41/553813441.db2.gz NVBQADXMKIQLND-AREMUKBSSA-N -1 3 528.630 6.493 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1OC ZINC000097952285 553814372 /nfs/dbraw/zinc/81/43/72/553814372.db2.gz BLKJVNYTSRDRDJ-AREMUKBSSA-N -1 3 544.629 6.058 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097952382 553815314 /nfs/dbraw/zinc/81/53/14/553815314.db2.gz NRAXSTIUIFPUCZ-HHHXNRCGSA-N -1 3 542.657 6.802 50 30 KKEAHM CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097952382 553815319 /nfs/dbraw/zinc/81/53/19/553815319.db2.gz NRAXSTIUIFPUCZ-HHHXNRCGSA-N -1 3 542.657 6.802 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097952383 553815344 /nfs/dbraw/zinc/81/53/44/553815344.db2.gz NRAXSTIUIFPUCZ-MHZLTWQESA-N -1 3 542.657 6.802 50 30 KKEAHM CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097952383 553815348 /nfs/dbraw/zinc/81/53/48/553815348.db2.gz NRAXSTIUIFPUCZ-MHZLTWQESA-N -1 3 542.657 6.802 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cccc(Br)c3)sc2c1 ZINC000097952397 553815440 /nfs/dbraw/zinc/81/54/40/553815440.db2.gz AFXVXVMHQBCYEG-HSZRJFAPSA-N -1 3 533.447 6.713 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000097952585 553817080 /nfs/dbraw/zinc/81/70/80/553817080.db2.gz ZKYZBEVBMMREFX-MHZLTWQESA-N -1 3 540.685 7.338 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000097952585 553817083 /nfs/dbraw/zinc/81/70/83/553817083.db2.gz ZKYZBEVBMMREFX-MHZLTWQESA-N -1 3 540.685 7.338 50 30 KKEAHM Cc1cc(I)cc(/C=N/c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1[O-] ZINC000027501159 553826419 /nfs/dbraw/zinc/82/64/19/553826419.db2.gz CYLLPVBKDTUJPM-JFLMPSFJSA-N -1 3 512.391 6.606 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3c4ccccc4cc4ccccc43)nc(N3CCCC3)n2)cc1 ZINC000027499721 553826430 /nfs/dbraw/zinc/82/64/30/553826430.db2.gz BOGINTUVKVNWDA-RDRPBHBLSA-N -1 3 504.554 5.876 50 30 KKEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000097955023 553827471 /nfs/dbraw/zinc/82/74/71/553827471.db2.gz HXKXCGDYAOBFQG-DXPJPUQTSA-N -1 3 545.060 7.179 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097955089 553828330 /nfs/dbraw/zinc/82/83/30/553828330.db2.gz DPIXBAYOUNYRCW-WGDIFIGCSA-N -1 3 526.614 6.028 50 30 KKEAHM COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097955089 553828332 /nfs/dbraw/zinc/82/83/32/553828332.db2.gz DPIXBAYOUNYRCW-WGDIFIGCSA-N -1 3 526.614 6.028 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000097955124 553828683 /nfs/dbraw/zinc/82/86/83/553828683.db2.gz XGMGPSDZBMMGRY-DXPJPUQTSA-N -1 3 542.613 5.734 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000097955122 553828862 /nfs/dbraw/zinc/82/88/62/553828862.db2.gz XGMGPSDZBMMGRY-QMTYFTJSSA-N -1 3 542.613 5.734 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000097955217 553829849 /nfs/dbraw/zinc/82/98/49/553829849.db2.gz VHGSHLRJPVXKPD-QLXKLKPCSA-N -1 3 526.614 6.110 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000097955596 553831469 /nfs/dbraw/zinc/83/14/69/553831469.db2.gz YHQCXNUCMDSAAQ-IZHWHUGBSA-N -1 3 527.558 5.619 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000097955587 553831666 /nfs/dbraw/zinc/83/16/66/553831666.db2.gz OBWWPUGFELGZCX-AKJBCIBTSA-N -1 3 542.613 5.810 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000097955627 553832093 /nfs/dbraw/zinc/83/20/93/553832093.db2.gz ZQNINOHOGRILDT-MQNRADLISA-N -1 3 528.586 5.420 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc([N+](=O)[O-])cc3)nc2c(C)c1 ZINC000097955654 553832487 /nfs/dbraw/zinc/83/24/87/553832487.db2.gz NHZNUWPSSODBAE-PUAOIOHZSA-N -1 3 541.585 5.928 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097955676 553832726 /nfs/dbraw/zinc/83/27/26/553832726.db2.gz JJLFDHGUIZXSBS-YHAMSUFESA-N -1 3 542.613 5.728 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097955704 553833153 /nfs/dbraw/zinc/83/31/53/553833153.db2.gz WZSHRQCCPXZPGE-PMERELPUSA-N -1 3 614.720 7.127 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000097955710 553833159 /nfs/dbraw/zinc/83/31/59/553833159.db2.gz VZHSGBIUCMPMSO-QMTYFTJSSA-N -1 3 542.613 5.815 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097955770 553833796 /nfs/dbraw/zinc/83/37/96/553833796.db2.gz DBORTZYUYVMKJJ-AKJBCIBTSA-N -1 3 526.614 5.974 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000097955783 553833806 /nfs/dbraw/zinc/83/38/06/553833806.db2.gz ZJDIFWPCSAKQJT-XGCWNURASA-N -1 3 556.640 6.124 50 30 KKEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000097955855 553834724 /nfs/dbraw/zinc/83/47/24/553834724.db2.gz CBIAAUPCZYTOJI-HHHXNRCGSA-N -1 3 539.657 6.640 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2Cc2ccccc2)cc(Br)c1[O-] ZINC000027662405 553836167 /nfs/dbraw/zinc/83/61/67/553836167.db2.gz RMNANBDCSGSRRI-HSZRJFAPSA-N -1 3 522.395 5.559 50 30 KKEAHM O=C(c1ccc2nc(C=C([O-])c3ccc(C4CCCCC4)cc3)c(=O)[nH]c2c1)N1CCN(c2ccccn2)CC1 ZINC000029749901 553852760 /nfs/dbraw/zinc/85/27/60/553852760.db2.gz BLOPUQKIYNAQQW-HFTWOUSFSA-N -1 3 535.648 5.223 50 30 KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)Nc2ccccc2Br)n1 ZINC000097965339 553904101 /nfs/dbraw/zinc/90/41/01/553904101.db2.gz UDQDCWSOHJKMCJ-HWBMXIPRSA-N -1 3 603.521 5.049 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2ccc(CC)cc2)nc1C ZINC000097967069 553913520 /nfs/dbraw/zinc/91/35/20/553913520.db2.gz LLKGDUXEAYJESP-NDEPHWFRSA-N -1 3 596.705 6.861 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(Br)c3)nc2c(C)c1 ZINC000097967259 553915752 /nfs/dbraw/zinc/91/57/52/553915752.db2.gz DLBLCRDWBDTUGJ-PUAOIOHZSA-N -1 3 575.484 6.782 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000097967368 553917754 /nfs/dbraw/zinc/91/77/54/553917754.db2.gz QFHNBBZYPQCLJL-VWLOTQADSA-N -1 3 576.627 5.431 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)nc2c(C)c1 ZINC000097967458 553918840 /nfs/dbraw/zinc/91/88/40/553918840.db2.gz JRKIGLPJKGMXEQ-KCEHZKJRSA-N -1 3 602.712 7.598 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967559 553920208 /nfs/dbraw/zinc/92/02/08/553920208.db2.gz JAPJTOWDOVEXMI-MUUNZHRXSA-N -1 3 570.667 6.646 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000097967674 553921411 /nfs/dbraw/zinc/92/14/11/553921411.db2.gz DYPMEWPQOCKMHI-PKHCJMHPSA-N -1 3 604.684 7.594 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097967720 553922224 /nfs/dbraw/zinc/92/22/24/553922224.db2.gz AKPYIBNLIPDZIL-PRAQEBQASA-N -1 3 598.721 7.289 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097967750 553922627 /nfs/dbraw/zinc/92/26/27/553922627.db2.gz HNNMPCKKTLHDPD-KWMCUTETSA-N -1 3 568.651 6.366 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097967748 553922777 /nfs/dbraw/zinc/92/27/77/553922777.db2.gz HNNMPCKKTLHDPD-XDBZFTIUSA-N -1 3 568.651 6.366 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000097967775 553923117 /nfs/dbraw/zinc/92/31/17/553923117.db2.gz NZMCRCARPYGUJH-XIFFEERXSA-N -1 3 648.737 7.445 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000097967774 553923211 /nfs/dbraw/zinc/92/32/11/553923211.db2.gz NZMCRCARPYGUJH-MGBGTMOVSA-N -1 3 648.737 7.445 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097967867 553924545 /nfs/dbraw/zinc/92/45/45/553924545.db2.gz SNNNYJBWVRNLER-NDEPHWFRSA-N -1 3 584.650 6.122 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000033353435 553925028 /nfs/dbraw/zinc/92/50/28/553925028.db2.gz UROPEGASBUUIRH-ZTOMLWHTSA-N -1 3 588.498 6.311 50 30 KKEAHM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000097969127 553937025 /nfs/dbraw/zinc/93/70/25/553937025.db2.gz BHNNELALQGQAAI-YHAMSUFESA-N -1 3 559.087 7.354 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097969187 553937806 /nfs/dbraw/zinc/93/78/06/553937806.db2.gz SOYJOHFNSKEMJZ-CRYYWNKWSA-N -1 3 556.640 6.200 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000097969261 553938756 /nfs/dbraw/zinc/93/87/56/553938756.db2.gz QZMURKYLBAEDHH-AZWSXNEJSA-N -1 3 586.223 6.236 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@H](c2ccc(Br)cc2)C1=C([O-])C=Cc1ccccc1 ZINC000097969261 553938758 /nfs/dbraw/zinc/93/87/58/553938758.db2.gz QZMURKYLBAEDHH-AZWSXNEJSA-N -1 3 586.223 6.236 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCC)c(OCC)c3)sc2c1 ZINC000097969317 553939715 /nfs/dbraw/zinc/93/97/15/553939715.db2.gz YUAOKSKFRFCXMM-YRVHBCJASA-N -1 3 600.693 6.599 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)[N-]c4sc5c(c4C#N)CC[C@@H](C)C5)c3n2)cc1OC ZINC000033356518 553942083 /nfs/dbraw/zinc/94/20/83/553942083.db2.gz FXOOZPMWRLJYRQ-CYBMUJFWSA-N -1 3 541.555 5.743 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)[N-]c4sc5c(c4C#N)CC[C@H](C)C5)c3n2)cc1OC ZINC000033356516 553942100 /nfs/dbraw/zinc/94/21/00/553942100.db2.gz FXOOZPMWRLJYRQ-ZDUSSCGKSA-N -1 3 541.555 5.743 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000097969591 553942656 /nfs/dbraw/zinc/94/26/56/553942656.db2.gz XJYHAOMGDXJZLN-UKPGIYTDSA-N -1 3 612.748 7.453 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000097969709 553943709 /nfs/dbraw/zinc/94/37/09/553943709.db2.gz ANPATNMQLKMQGC-XFSFLGPDSA-N -1 3 618.711 7.299 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000097969965 553947866 /nfs/dbraw/zinc/94/78/66/553947866.db2.gz FSQXQJYFDVAELA-YTTGMZPUSA-N -1 3 634.710 7.055 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000097970014 553948072 /nfs/dbraw/zinc/94/80/72/553948072.db2.gz BYDHMMQIFBWTPU-JRPXNJEYSA-N -1 3 582.722 7.444 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000097970014 553948075 /nfs/dbraw/zinc/94/80/75/553948075.db2.gz BYDHMMQIFBWTPU-JRPXNJEYSA-N -1 3 582.722 7.444 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097970047 553948436 /nfs/dbraw/zinc/94/84/36/553948436.db2.gz IJEYLKQMARZSCU-XBBWARJSSA-N -1 3 584.694 6.899 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097970049 553948598 /nfs/dbraw/zinc/94/85/98/553948598.db2.gz MIZNNHGNNNFTBP-WRGVRERRSA-N -1 3 598.721 7.370 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097970042 553948778 /nfs/dbraw/zinc/94/87/78/553948778.db2.gz FFDKEYQNLJXYEG-PRAQEBQASA-N -1 3 598.721 7.370 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000097970317 553952547 /nfs/dbraw/zinc/95/25/47/553952547.db2.gz PIXNNCFZLJJBGW-KTBRYMIGSA-N -1 3 618.711 7.380 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097970394 553953277 /nfs/dbraw/zinc/95/32/77/553953277.db2.gz MWFWBZZTTIYVNL-GDLZYMKVSA-N -1 3 598.677 6.431 50 30 KKEAHM CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000033358283 553954253 /nfs/dbraw/zinc/95/42/53/553954253.db2.gz ALSOYSLRAPHJEF-IYCMYEMBSA-N -1 3 574.899 6.520 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000097970537 553955557 /nfs/dbraw/zinc/95/55/57/553955557.db2.gz LVHQGMSWFNPGNZ-CHAGWJKLSA-N -1 3 572.639 5.819 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(Oc4ccccc4)c3)nc2c(C)c1 ZINC000097970610 553956445 /nfs/dbraw/zinc/95/64/45/553956445.db2.gz FEMQRVTYPGSWBZ-JCOAXYOVSA-N -1 3 588.685 7.812 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097970624 553956739 /nfs/dbraw/zinc/95/67/39/553956739.db2.gz WDBFLAWGLSOKPX-WRGVRERRSA-N -1 3 598.721 7.289 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@H](c3ccc(Br)cc3)C[C@@H]4C(F)(F)F)sc2C1 ZINC000033358585 553956876 /nfs/dbraw/zinc/95/68/76/553956876.db2.gz ZDLQNFCZVZXXHR-HEFCMCLBSA-N -1 3 640.957 8.296 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097970625 553956881 /nfs/dbraw/zinc/95/68/81/553956881.db2.gz WDBFLAWGLSOKPX-PRAQEBQASA-N -1 3 598.721 7.289 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000097970673 553957229 /nfs/dbraw/zinc/95/72/29/553957229.db2.gz VKINNUVWUPTWEM-NBLPZQPVSA-N -1 3 632.738 7.607 50 30 KKEAHM Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/c3ccccc3[O-])c(OS(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000097973009 553967811 /nfs/dbraw/zinc/96/78/11/553967811.db2.gz AGGJTLMNVRLDTA-MTDXEUNCSA-N -1 3 537.615 5.295 50 30 KKEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(-c3ccccc3)cc2)cc(OC)c1OC ZINC000098037054 554121104 /nfs/dbraw/zinc/12/11/04/554121104.db2.gz MQVXQOAWQADDKT-FNZWTVRRSA-N -1 3 523.589 5.766 50 30 KKEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2ccc(-c3ccccc3)cc2)cc(OC)c1OC ZINC000098037054 554121107 /nfs/dbraw/zinc/12/11/07/554121107.db2.gz MQVXQOAWQADDKT-FNZWTVRRSA-N -1 3 523.589 5.766 50 30 KKEAHM CC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c([O-])c1 ZINC000098044970 554130089 /nfs/dbraw/zinc/13/00/89/554130089.db2.gz GJVFPXBDZTWODC-JOCHJYFZSA-N -1 3 622.622 8.335 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(COc3ccc(Cl)cc3)c2)cc1 ZINC000098046036 554135251 /nfs/dbraw/zinc/13/52/51/554135251.db2.gz XRYUPUOZOLRYHU-NDEPHWFRSA-N -1 3 557.002 6.114 50 30 KKEAHM COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000098050148 554172634 /nfs/dbraw/zinc/17/26/34/554172634.db2.gz GWZIUTNHKDLYIB-ADXZGYQBSA-N -1 3 526.430 7.384 50 30 KKEAHM [O-]c1ccc(Br)cc1/C=N/c1cc(C(F)(F)F)ccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100030633 554185309 /nfs/dbraw/zinc/18/53/09/554185309.db2.gz AEKRNUIXPSHRJW-YOIUXKKVSA-N -1 3 574.184 7.474 50 30 KKEAHM COc1ccc([N+](=O)[O-])cc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(Nc2ccc(C)c(C)c2)n1 ZINC000100036658 554191176 /nfs/dbraw/zinc/19/11/76/554191176.db2.gz RPRWREKZMGWNQO-VULFUBBASA-N -1 3 529.517 5.247 50 30 KKEAHM CSc1nc2ccc(NC(=O)CSc3nc4ccc(/N=C/c5cc(Br)ccc5[O-])cc4s3)cc2s1 ZINC000100066971 554200102 /nfs/dbraw/zinc/20/01/02/554200102.db2.gz UZLZEGCLAUSTBK-KBKYJPHKSA-N -1 3 601.598 7.577 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000100076412 554204516 /nfs/dbraw/zinc/20/45/16/554204516.db2.gz BOSCIYXSYUMTRP-WXTAPIANSA-N -1 3 570.480 5.875 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000100076405 554204567 /nfs/dbraw/zinc/20/45/67/554204567.db2.gz BOSCIYXSYUMTRP-HFJWLAOPSA-N -1 3 570.480 5.875 50 30 KKEAHM [O-]c1ccc(I)cc1/C=N/c1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 ZINC000100077717 554205216 /nfs/dbraw/zinc/20/52/16/554205216.db2.gz KGSHBDBXUHQEAS-XODNFHPESA-N -1 3 570.452 7.942 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000053290122 554331239 /nfs/dbraw/zinc/33/12/39/554331239.db2.gz VHKCEKPJQVWBGW-HSZRJFAPSA-N -1 3 549.446 6.467 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000053307081 554334730 /nfs/dbraw/zinc/33/47/30/554334730.db2.gz VASYFMKXSVVOTM-RUZDIDTESA-N -1 3 544.629 6.112 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000053307815 554335435 /nfs/dbraw/zinc/33/54/35/554335435.db2.gz KFAIGFFZNBGVAY-RUZDIDTESA-N -1 3 530.621 6.915 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000053319199 554336587 /nfs/dbraw/zinc/33/65/87/554336587.db2.gz YHQCXNUCMDSAAQ-OWJWWREXSA-N -1 3 527.558 5.619 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(Br)cc3)nc2c(C)c1 ZINC000053319226 554336926 /nfs/dbraw/zinc/33/69/26/554336926.db2.gz LLTHEJJZKISHMK-QFIPXVFZSA-N -1 3 519.420 6.459 50 30 KKEAHM O=C(C1=C([O-])C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Br)cc1 ZINC000053319325 554337252 /nfs/dbraw/zinc/33/72/52/554337252.db2.gz DJIBVXHXDMKLMR-HXUWFJFHSA-N -1 3 535.225 5.621 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000053319529 554338662 /nfs/dbraw/zinc/33/86/62/554338662.db2.gz ZSTPJSPASHUBDN-IZHWHUGBSA-N -1 3 532.618 5.549 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(Br)c2)cc1C ZINC000053331844 554338685 /nfs/dbraw/zinc/33/86/85/554338685.db2.gz GKUATCPTBMDKRI-XMMPIXPASA-N -1 3 563.473 6.776 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000053332310 554338907 /nfs/dbraw/zinc/33/89/07/554338907.db2.gz MNDYHPRRHDTCDQ-CPJLOUKISA-N -1 3 540.597 5.498 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(Br)cc3)sc2c1 ZINC000053332600 554339020 /nfs/dbraw/zinc/33/90/20/554339020.db2.gz DRKGSZLCPZJMID-MYYSRTQBSA-N -1 3 561.457 6.474 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000053334919 554340546 /nfs/dbraw/zinc/34/05/46/554340546.db2.gz CUMUMGYDMBJQRI-WHLCRQNOSA-N -1 3 554.668 6.890 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)nc2c(C)c1 ZINC000053335200 554340819 /nfs/dbraw/zinc/34/08/19/554340819.db2.gz FEMQRVTYPGSWBZ-UKPGIYTDSA-N -1 3 588.685 7.812 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053337701 554342475 /nfs/dbraw/zinc/34/24/75/554342475.db2.gz FNTFVSBOFIHCPI-HHHXNRCGSA-N -1 3 556.640 6.256 50 30 KKEAHM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000053339588 554343598 /nfs/dbraw/zinc/34/35/98/554343598.db2.gz BHNNELALQGQAAI-QMTYFTJSSA-N -1 3 559.087 7.354 50 30 KKEAHM [O-]c1ccc(Br)cc1CN=Nc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 ZINC000100397667 554371524 /nfs/dbraw/zinc/37/15/24/554371524.db2.gz ZOIWEZWYLVPOMF-WGARJPEWSA-N -1 3 524.216 6.487 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000059595930 554408275 /nfs/dbraw/zinc/40/82/75/554408275.db2.gz MCWDVWIPHJOPBP-HSZRJFAPSA-N -1 3 527.415 5.169 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(Br)c1[O-] ZINC000059596060 554408569 /nfs/dbraw/zinc/40/85/69/554408569.db2.gz GCONIFSZUBVXGN-OWWOZPERSA-N -1 3 586.454 5.386 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(Br)c1[O-] ZINC000059596053 554408610 /nfs/dbraw/zinc/40/86/10/554408610.db2.gz GCONIFSZUBVXGN-ZZTRNUCDSA-N -1 3 586.454 5.386 50 30 KKEAHM Cc1cc(C)cc(C(C(=O)N([O-])[C@@H]2CCCC[C@H]2N(O)C(=O)C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1 ZINC000100532471 554410834 /nfs/dbraw/zinc/41/08/34/554410834.db2.gz UXJIDQVUTGVBNI-XPSQVAKYSA-N -1 3 646.872 8.865 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000100532059 554410846 /nfs/dbraw/zinc/41/08/46/554410846.db2.gz VFIAGZFUJFJECK-QHCPKHFHSA-N -1 3 527.415 5.169 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000100553130 554415385 /nfs/dbraw/zinc/41/53/85/554415385.db2.gz PGYQQEYWYHVHOW-OIXWISFJSA-N -1 3 584.507 6.265 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100553581 554415400 /nfs/dbraw/zinc/41/54/00/554415400.db2.gz BEIFESRXCUTSIZ-ONOMSOESSA-N -1 3 622.943 6.964 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000100559841 554417541 /nfs/dbraw/zinc/41/75/41/554417541.db2.gz GVQKZXPLGSCPKI-JRPXNJEYSA-N -1 3 608.518 7.082 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000100559900 554417813 /nfs/dbraw/zinc/41/78/13/554417813.db2.gz BBFZLKMXJVFFLI-GDJIYFAZSA-N -1 3 570.513 7.335 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100562441 554418753 /nfs/dbraw/zinc/41/87/53/554418753.db2.gz LQNXCHSXPRFQIS-QYBDOPJKSA-N -1 3 588.926 6.768 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000100574761 554422466 /nfs/dbraw/zinc/42/24/66/554422466.db2.gz OEKHYMITKWDPSF-PPHZAIPVSA-N -1 3 566.492 6.401 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000100574833 554422801 /nfs/dbraw/zinc/42/28/01/554422801.db2.gz ISIFQGNQYPHJJI-OLILMLBXSA-N -1 3 610.545 6.800 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000100576031 554423660 /nfs/dbraw/zinc/42/36/60/554423660.db2.gz XUIBTJBRFNDSGY-IPBJYNAHSA-N -1 3 588.100 6.600 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000100581877 554425019 /nfs/dbraw/zinc/42/50/19/554425019.db2.gz KUGJLGNERNTKLS-GKVSMKOHSA-N -1 3 606.966 6.475 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000100583191 554425267 /nfs/dbraw/zinc/42/52/67/554425267.db2.gz NBGFRSMHANGMDW-UGDMGKLASA-N -1 3 604.099 6.437 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000059706349 554425966 /nfs/dbraw/zinc/42/59/66/554425966.db2.gz ULPLNEXWCWLBSI-AFJIDDCJSA-N -1 3 566.094 6.690 50 30 KKEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000100588137 554427395 /nfs/dbraw/zinc/42/73/95/554427395.db2.gz DVXQFFXGHIFFFJ-WGDIFIGCSA-N -1 3 586.479 5.495 50 30 KKEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000100588135 554427469 /nfs/dbraw/zinc/42/74/69/554427469.db2.gz DVXQFFXGHIFFFJ-QUGAMOGWSA-N -1 3 586.479 5.495 50 30 KKEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000100588132 554427475 /nfs/dbraw/zinc/42/74/75/554427475.db2.gz DVXQFFXGHIFFFJ-MRDQGFSESA-N -1 3 586.479 5.495 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000100689821 554449569 /nfs/dbraw/zinc/44/95/69/554449569.db2.gz MNNOWJDFXPBZBS-AVRWGWEMSA-N -1 3 572.521 5.821 50 30 KKEAHM C=CCc1cccc([C@H]2OC(c3ccccc3OCc3ccc(Br)cc3)=NN2C(C)=O)c1[O-] ZINC000064819919 554517698 /nfs/dbraw/zinc/51/76/98/554517698.db2.gz LWPSENGZOWUYCU-AREMUKBSSA-N -1 3 507.384 5.701 50 30 KKEAHM O=C([N-]n1cnnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000068562757 554538682 /nfs/dbraw/zinc/53/86/82/554538682.db2.gz WDNPVTGTOXYABY-UHFFFAOYSA-N -1 3 530.138 5.007 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)nc(N3CCCCC3)n2)cc1 ZINC000100985117 554548427 /nfs/dbraw/zinc/54/84/27/554548427.db2.gz JEWPMPCOAGIWGN-WGOQTCKBSA-N -1 3 529.517 5.128 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000101069784 554574125 /nfs/dbraw/zinc/57/41/25/554574125.db2.gz QVOMZPVTXSFSIX-HOGKFDNTSA-N -1 3 519.420 6.302 50 30 KKEAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000101126047 554645152 /nfs/dbraw/zinc/64/51/52/554645152.db2.gz KPONMRUJQNUCBT-SDHSZQHLSA-N -1 3 550.036 5.220 50 30 KKEAHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1ccc(Cl)cc1Cl)CCCC2 ZINC000101125715 554645190 /nfs/dbraw/zinc/64/51/90/554645190.db2.gz WXFRTQLZBGAHCD-DNVJHFABSA-N -1 3 524.429 5.856 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000101204712 554674767 /nfs/dbraw/zinc/67/47/67/554674767.db2.gz FPQGSJRLDYYUCE-MYUZEXMDSA-N -1 3 616.505 5.122 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(CC)cc2)nc1C ZINC000101277830 554704275 /nfs/dbraw/zinc/70/42/75/554704275.db2.gz QJBAOUZSMQYXTE-WGGXKBPPSA-N -1 3 608.716 6.870 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000101294522 554711139 /nfs/dbraw/zinc/71/11/39/554711139.db2.gz DTUMBHBURWWHAN-ZHHPLPSFSA-N -1 3 502.617 6.111 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000101310231 554717271 /nfs/dbraw/zinc/71/72/71/554717271.db2.gz LCHFLHGLYGFMFJ-KVBNAJLESA-N -1 3 596.705 6.826 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000101310288 554717680 /nfs/dbraw/zinc/71/76/80/554717680.db2.gz CUWHZHXKQLWLAE-NYFCFKJUSA-N -1 3 598.677 6.218 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000101316572 554723636 /nfs/dbraw/zinc/72/36/36/554723636.db2.gz UYCHDWNIUWOMOU-XKNZNLGKSA-N -1 3 568.651 6.210 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cc(Br)ccc2[O-])cc1OC ZINC000102051845 554871541 /nfs/dbraw/zinc/87/15/41/554871541.db2.gz GITFAFDJDMMGTP-SONOPUAISA-N -1 3 586.486 6.624 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000102052717 554871872 /nfs/dbraw/zinc/87/18/72/554871872.db2.gz MSDCBWJGYOHHPD-IADCTJSHSA-N -1 3 535.644 6.264 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000102055189 554872633 /nfs/dbraw/zinc/87/26/33/554872633.db2.gz WIMHSFNUWYEQSQ-SIBVEZHUSA-N -1 3 561.560 6.160 50 30 KKEAHM CCCCCCCCCCC/C(=N/N=C(/CCCCCCCCCCC)c1cc(Cl)ccc1O)c1cc(Cl)ccc1[O-] ZINC000102302290 554908624 /nfs/dbraw/zinc/90/86/24/554908624.db2.gz UXWADWRORGSQHG-LYDIVBJWSA-N -1 3 617.746 12.440 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102483985 554937781 /nfs/dbraw/zinc/93/77/81/554937781.db2.gz LTKTZDSSTCHHLO-CZNAVJSXSA-N -1 3 528.630 6.453 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2cccc(Oc3ccccc3)c2)cc1OC ZINC000102491900 554939347 /nfs/dbraw/zinc/93/93/47/554939347.db2.gz BNYOMMSTDVQOTI-BNHRFMORSA-N -1 3 585.660 6.933 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102500720 554942833 /nfs/dbraw/zinc/94/28/33/554942833.db2.gz GDCKTEVQLTYEPN-BUANBSPESA-N -1 3 504.995 6.201 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000102506137 554944566 /nfs/dbraw/zinc/94/45/66/554944566.db2.gz VSPNJRUFQBXQLS-SBXHHDGASA-N -1 3 516.575 5.339 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102508113 554945190 /nfs/dbraw/zinc/94/51/90/554945190.db2.gz KZIOSIHDEGXMNA-NPJIAGGLSA-N -1 3 530.602 5.647 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(CC)cc2)nc1C ZINC000102530144 554953667 /nfs/dbraw/zinc/95/36/67/554953667.db2.gz RKSPUQDQZVIIQS-HOGKFDNTSA-N -1 3 520.607 5.134 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102533511 554954784 /nfs/dbraw/zinc/95/47/84/554954784.db2.gz AGSYFPKWGLTRJD-NXLSWJSLSA-N -1 3 500.576 5.720 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102533932 554954935 /nfs/dbraw/zinc/95/49/35/554954935.db2.gz VJLNSHHNSGNWRL-ZHHPLPSFSA-N -1 3 516.575 5.257 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccs3)sc2c1 ZINC000102553869 554963506 /nfs/dbraw/zinc/96/35/06/554963506.db2.gz QNMGGBKRSFNCRR-CSVYKXDMSA-N -1 3 518.616 5.706 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102555002 554963728 /nfs/dbraw/zinc/96/37/28/554963728.db2.gz PLMMJNOPBRXDEX-FPRSLYQBSA-N -1 3 570.667 6.434 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102559394 554966929 /nfs/dbraw/zinc/96/69/29/554966929.db2.gz KYCFAHFYMJWKMC-CJJGVWJISA-N -1 3 510.615 6.219 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000102560244 554967666 /nfs/dbraw/zinc/96/76/66/554967666.db2.gz MVMSKDYEQDGIJJ-XXAHXYPMSA-N -1 3 604.684 7.437 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000102561074 554967951 /nfs/dbraw/zinc/96/79/51/554967951.db2.gz BNMMBKYWTOHHDV-TUKIDQFVSA-N -1 3 586.666 5.889 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102561027 554967999 /nfs/dbraw/zinc/96/79/99/554967999.db2.gz HYDFWZPIXGYWGM-XXASTYAFSA-N -1 3 556.640 6.099 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3F)sc2c1 ZINC000102561050 554968022 /nfs/dbraw/zinc/96/80/22/554968022.db2.gz CFTDZQANBPBEHM-HALAOQOWSA-N -1 3 500.551 5.694 50 30 KKEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102561984 554968340 /nfs/dbraw/zinc/96/83/40/554968340.db2.gz SHBFOLFOIWCVRK-KQAPWQHSSA-N -1 3 512.587 5.619 50 30 KKEAHM Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102561984 554968341 /nfs/dbraw/zinc/96/83/41/554968341.db2.gz SHBFOLFOIWCVRK-KQAPWQHSSA-N -1 3 512.587 5.619 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(CC)cc3)sc2c1 ZINC000102650779 554995619 /nfs/dbraw/zinc/99/56/19/554995619.db2.gz JSLAWAMHMXCUGR-CZNAVJSXSA-N -1 3 542.613 5.655 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102651407 554995879 /nfs/dbraw/zinc/99/58/79/554995879.db2.gz BRTFTJCTAMQURM-WOOVEIMUSA-N -1 3 568.695 7.042 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102651993 554996120 /nfs/dbraw/zinc/99/61/20/554996120.db2.gz DTLSHFFNFQUIQQ-AFSDHNFUSA-N -1 3 628.747 7.278 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000102653627 554997175 /nfs/dbraw/zinc/99/71/75/554997175.db2.gz MGJDGFUTNMBWDF-UVDRRRQGSA-N -1 3 514.559 5.016 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3)sc2c1 ZINC000102653120 554997196 /nfs/dbraw/zinc/99/71/96/554997196.db2.gz SANVYHBHTLXTHM-QNIVJUIWSA-N -1 3 512.587 5.645 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000102653151 554997214 /nfs/dbraw/zinc/99/72/14/554997214.db2.gz BFAWFCZXXIBMCL-QMNXYOJKSA-N -1 3 598.721 7.070 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccs3)sc2c1 ZINC000102658869 554999807 /nfs/dbraw/zinc/99/98/07/554999807.db2.gz JVMTWIZMZVBYIA-JDDIYYEHSA-N -1 3 504.589 5.316 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102701649 555013187 /nfs/dbraw/zinc/01/31/87/555013187.db2.gz KYNFAPBUWJPXCB-AYWGPLOBSA-N -1 3 502.661 6.844 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102704110 555013580 /nfs/dbraw/zinc/01/35/80/555013580.db2.gz JEIRQJQAGVEFPO-QKJBWNOYSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102704110 555013582 /nfs/dbraw/zinc/01/35/82/555013582.db2.gz JEIRQJQAGVEFPO-QKJBWNOYSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cc(OC)ccc2OC)c1 ZINC000102704723 555013949 /nfs/dbraw/zinc/01/39/49/555013949.db2.gz NBLLOXGXARKEKF-NXLSWJSLSA-N -1 3 516.575 5.257 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102710380 555016453 /nfs/dbraw/zinc/01/64/53/555016453.db2.gz JKOPZSSXKXJOAY-NPJIAGGLSA-N -1 3 544.629 5.819 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102713520 555017673 /nfs/dbraw/zinc/01/76/73/555017673.db2.gz BBOYNHWVIAFSOD-CZNAVJSXSA-N -1 3 512.631 6.617 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102713520 555017676 /nfs/dbraw/zinc/01/76/76/555017676.db2.gz BBOYNHWVIAFSOD-CZNAVJSXSA-N -1 3 512.631 6.617 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000102717789 555019332 /nfs/dbraw/zinc/01/93/32/555019332.db2.gz LUFYCUVMUWGTMX-CZNAVJSXSA-N -1 3 528.630 6.282 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102719703 555019907 /nfs/dbraw/zinc/01/99/07/555019907.db2.gz CCZFDQRJWMZETB-NXLSWJSLSA-N -1 3 516.575 5.257 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2OC)c1 ZINC000102723157 555020727 /nfs/dbraw/zinc/02/07/27/555020727.db2.gz NWPKOCYOKDYDSH-ZZIWUOEGSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2OC)c1 ZINC000102723157 555020728 /nfs/dbraw/zinc/02/07/28/555020728.db2.gz NWPKOCYOKDYDSH-ZZIWUOEGSA-N -1 3 500.576 5.557 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102728198 555022556 /nfs/dbraw/zinc/02/25/56/555022556.db2.gz LASAKGODSKHIFQ-CJJGVWJISA-N -1 3 544.629 6.037 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2OC)cc1C ZINC000102728934 555022962 /nfs/dbraw/zinc/02/29/62/555022962.db2.gz GUHNSWCYYNTYHB-KQAPWQHSSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2OC)cc1C ZINC000102728934 555022964 /nfs/dbraw/zinc/02/29/64/555022964.db2.gz GUHNSWCYYNTYHB-KQAPWQHSSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102730181 555023572 /nfs/dbraw/zinc/02/35/72/555023572.db2.gz BFSHYSSWPFYOFP-NXLSWJSLSA-N -1 3 516.575 5.257 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102732630 555024066 /nfs/dbraw/zinc/02/40/66/555024066.db2.gz KMILJVMZQVRHNO-SBXHHDGASA-N -1 3 500.576 5.638 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102735047 555024928 /nfs/dbraw/zinc/02/49/28/555024928.db2.gz JRBLFYQWHACUAD-IUKMQXEJSA-N -1 3 546.601 5.265 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)nc2c(C)c1 ZINC000102735571 555025841 /nfs/dbraw/zinc/02/58/41/555025841.db2.gz NZKYDUXURDSEDY-WATAJRNESA-N -1 3 588.685 7.655 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(Br)cc3)nc2c(C)c1 ZINC000102770838 555058204 /nfs/dbraw/zinc/05/82/04/555058204.db2.gz NSTLULFUDMMLLY-ZTLVYLBESA-N -1 3 575.484 6.625 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102770858 555058668 /nfs/dbraw/zinc/05/86/68/555058668.db2.gz DPJQGHMCRVQFKD-ROBPHKHBSA-N -1 3 538.669 6.852 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102770858 555058670 /nfs/dbraw/zinc/05/86/70/555058670.db2.gz DPJQGHMCRVQFKD-ROBPHKHBSA-N -1 3 538.669 6.852 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(Cl)cc3)sc2c1 ZINC000102771049 555059292 /nfs/dbraw/zinc/05/92/92/555059292.db2.gz MBJZNLIDCLIYCQ-AIKCTZLLSA-N -1 3 517.006 6.208 50 30 KKEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000102771016 555059415 /nfs/dbraw/zinc/05/94/15/555059415.db2.gz VJMSMBROSDCHSE-WRPQUVRJSA-N -1 3 517.006 6.208 50 30 KKEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102771019 555059494 /nfs/dbraw/zinc/05/94/94/555059494.db2.gz IPRDAECSNPLPKC-HALAOQOWSA-N -1 3 500.551 5.694 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102771143 555059707 /nfs/dbraw/zinc/05/97/07/555059707.db2.gz PHGPWOXZHLYLPG-WRPQUVRJSA-N -1 3 527.558 5.463 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000102771125 555059729 /nfs/dbraw/zinc/05/97/29/555059729.db2.gz IGSAGWVPIMZPNS-NIOKHIIOSA-N -1 3 514.578 6.002 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000102771375 555060402 /nfs/dbraw/zinc/06/04/02/555060402.db2.gz YEDFYLXKLLYYHG-ZTLVYLBESA-N -1 3 512.587 5.568 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000102771375 555060403 /nfs/dbraw/zinc/06/04/03/555060403.db2.gz YEDFYLXKLLYYHG-ZTLVYLBESA-N -1 3 512.587 5.568 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000102771328 555060451 /nfs/dbraw/zinc/06/04/51/555060451.db2.gz ADPNXSATEHZAJK-KWBQTAPJSA-N -1 3 531.033 6.516 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102856582 555088024 /nfs/dbraw/zinc/08/80/24/555088024.db2.gz VQXVDILTZBPLMR-GAPOMRBKSA-N -1 3 574.655 5.964 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000102856940 555088316 /nfs/dbraw/zinc/08/83/16/555088316.db2.gz DZLDANQINPSPSS-NXLSWJSLSA-N -1 3 530.602 5.565 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Br)cc1 ZINC000102860429 555090530 /nfs/dbraw/zinc/09/05/30/555090530.db2.gz VVQKUKUPJKCYDM-DFXXOVSGSA-N -1 3 577.519 6.100 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102861482 555091634 /nfs/dbraw/zinc/09/16/34/555091634.db2.gz VBTHNENAXOPBLC-NXLSWJSLSA-N -1 3 500.576 5.638 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102863032 555092890 /nfs/dbraw/zinc/09/28/90/555092890.db2.gz MEICGQABHIGMKF-NXLSWJSLSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102865413 555094886 /nfs/dbraw/zinc/09/48/86/555094886.db2.gz ZRBLHKZAHHQHET-KQAPWQHSSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102865413 555094887 /nfs/dbraw/zinc/09/48/87/555094887.db2.gz ZRBLHKZAHHQHET-KQAPWQHSSA-N -1 3 514.603 5.865 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102867239 555096699 /nfs/dbraw/zinc/09/66/99/555096699.db2.gz KXUKOWRWRPGNAR-OFNYXUPYSA-N -1 3 556.640 6.043 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1OC ZINC000102868113 555097559 /nfs/dbraw/zinc/09/75/59/555097559.db2.gz CWNYWXMWKHZHJG-CZNAVJSXSA-N -1 3 544.629 5.901 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102869142 555098615 /nfs/dbraw/zinc/09/86/15/555098615.db2.gz PWOVAFUHCJHMPF-CGKJMNDRSA-N -1 3 514.578 5.948 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000102871062 555101407 /nfs/dbraw/zinc/10/14/07/555101407.db2.gz NOHHXQCBCCYKQX-IUKMQXEJSA-N -1 3 574.611 5.028 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000102874573 555104819 /nfs/dbraw/zinc/10/48/19/555104819.db2.gz JIIMQUALVLAFEQ-UVDRRRQGSA-N -1 3 530.602 5.565 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102882493 555110741 /nfs/dbraw/zinc/11/07/41/555110741.db2.gz JXTFJQRDGFLVNG-BUANBSPESA-N -1 3 515.547 5.456 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102884798 555114455 /nfs/dbraw/zinc/11/44/55/555114455.db2.gz RVRONKCYPLHIOQ-OFNYXUPYSA-N -1 3 556.640 5.962 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102884820 555114605 /nfs/dbraw/zinc/11/46/05/555114605.db2.gz UQDIHFJFKMIMQQ-VXJPNWOUSA-N -1 3 568.695 7.123 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102886106 555116589 /nfs/dbraw/zinc/11/65/89/555116589.db2.gz CXUOICULPXPQJR-XGHLFYEISA-N -1 3 554.624 5.649 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102887055 555117783 /nfs/dbraw/zinc/11/77/83/555117783.db2.gz DJXGXYZSAMDSNL-IQKFOVTFSA-N -1 3 584.694 6.880 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000102887063 555117796 /nfs/dbraw/zinc/11/77/96/555117796.db2.gz JZJGRYSKRWGPNW-NXLSVDECSA-N -1 3 590.657 7.047 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(O)c3)sc2c1 ZINC000102887396 555119187 /nfs/dbraw/zinc/11/91/87/555119187.db2.gz OZTDYJQKQYADMJ-JRPVAJNPSA-N -1 3 528.586 5.350 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(CC)cc3)sc2c1 ZINC000102887505 555119618 /nfs/dbraw/zinc/11/96/18/555119618.db2.gz VUNABNJTMVLUIN-IKZPYDRGSA-N -1 3 540.641 6.207 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102887529 555119629 /nfs/dbraw/zinc/11/96/29/555119629.db2.gz IMBQIJCISUWLOK-PEHBIRLUSA-N -1 3 558.612 5.272 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000102888736 555122100 /nfs/dbraw/zinc/12/21/00/555122100.db2.gz YRQQHAVJLJHLBP-FSDXSRJSSA-N -1 3 546.645 5.783 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1OC ZINC000102890778 555126128 /nfs/dbraw/zinc/12/61/28/555126128.db2.gz MWKCKCAFSYPJDM-CZNAVJSXSA-N -1 3 528.630 6.201 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000102890855 555126559 /nfs/dbraw/zinc/12/65/59/555126559.db2.gz DHPUYVJMFVPNBB-UJWLLDLUSA-N -1 3 572.639 5.580 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102891477 555127149 /nfs/dbraw/zinc/12/71/49/555127149.db2.gz FYKAOPJNFUYTGC-YMMFOPJESA-N -1 3 546.645 5.701 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000102891648 555127389 /nfs/dbraw/zinc/12/73/89/555127389.db2.gz KNSZFCXTNBZHRW-SSELITHESA-N -1 3 542.613 5.659 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102891542 555127448 /nfs/dbraw/zinc/12/74/48/555127448.db2.gz PMPDUNJRHKAXAB-RXVNBYBTSA-N -1 3 556.640 5.880 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000102892339 555128430 /nfs/dbraw/zinc/12/84/30/555128430.db2.gz URNKHSBUPCXBEN-WRPQUVRJSA-N -1 3 532.618 5.393 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000102892338 555128476 /nfs/dbraw/zinc/12/84/76/555128476.db2.gz URNKHSBUPCXBEN-BBHOXHGRSA-N -1 3 532.618 5.393 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000102893178 555130138 /nfs/dbraw/zinc/13/01/38/555130138.db2.gz LPJCGBSAWPYSKM-MDLGLMBTSA-N -1 3 618.711 7.224 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000102893181 555130229 /nfs/dbraw/zinc/13/02/29/555130229.db2.gz LPJCGBSAWPYSKM-ZRUWLVFBSA-N -1 3 618.711 7.224 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000102894931 555133230 /nfs/dbraw/zinc/13/32/30/555133230.db2.gz HAKRXRLBKBWRLF-UZGIXAGNSA-N -1 3 598.721 6.988 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000102894930 555133255 /nfs/dbraw/zinc/13/32/55/555133255.db2.gz HAKRXRLBKBWRLF-VGZNNGDKSA-N -1 3 598.721 6.988 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102896786 555136807 /nfs/dbraw/zinc/13/68/07/555136807.db2.gz OXADDQXORPTXFI-XXASTYAFSA-N -1 3 572.639 5.718 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102897196 555137475 /nfs/dbraw/zinc/13/74/75/555137475.db2.gz MMWRZLYIGBJROA-SSELITHESA-N -1 3 542.613 5.653 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCCC(C)C ZINC000102899741 555139388 /nfs/dbraw/zinc/13/93/88/555139388.db2.gz BNINGGZXPYQADM-LOTNQUKISA-N -1 3 628.747 7.078 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102899670 555139448 /nfs/dbraw/zinc/13/94/48/555139448.db2.gz PPPNHNGLHRVRMV-TVXPFAQOSA-N -1 3 510.615 6.117 50 30 KKEAHM CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102899670 555139450 /nfs/dbraw/zinc/13/94/50/555139450.db2.gz PPPNHNGLHRVRMV-TVXPFAQOSA-N -1 3 510.615 6.117 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102930561 555157287 /nfs/dbraw/zinc/15/72/87/555157287.db2.gz OLVONWKSHWUYRE-SBXHHDGASA-N -1 3 516.575 5.257 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102931751 555159423 /nfs/dbraw/zinc/15/94/23/555159423.db2.gz LQXIFSIYYYHRMF-IUKMQXEJSA-N -1 3 512.631 6.537 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102931751 555159427 /nfs/dbraw/zinc/15/94/27/555159427.db2.gz LQXIFSIYYYHRMF-IUKMQXEJSA-N -1 3 512.631 6.537 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102933107 555160229 /nfs/dbraw/zinc/16/02/29/555160229.db2.gz KFEAGRQIINKBPN-COUQNMRISA-N -1 3 518.566 5.696 50 30 KKEAHM CCCCCCCC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000102992320 555192967 /nfs/dbraw/zinc/19/29/67/555192967.db2.gz FCNARRUEPKGCSF-UHFFFAOYSA-N -1 3 522.509 5.259 50 30 KKEAHM CCN(CC)C(=O)c1sc([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC)c1C ZINC000103619861 555456601 /nfs/dbraw/zinc/45/66/01/555456601.db2.gz OWAYTBVFEYOOIV-UHFFFAOYSA-N -1 3 616.396 6.002 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1 ZINC000150435675 571495819 /nfs/dbraw/zinc/49/58/19/571495819.db2.gz HVHKVIAFIOCFPO-XSYNSRRPSA-N -1 3 648.737 7.232 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000150441389 571498592 /nfs/dbraw/zinc/49/85/92/571498592.db2.gz MBTWBXNHEUVLFF-IIMAJNMQSA-N -1 3 652.969 7.191 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000150457806 571505323 /nfs/dbraw/zinc/50/53/23/571505323.db2.gz NQMFODSZYHMXAP-JCFDXWILSA-N -1 3 634.710 6.898 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000150466721 571508075 /nfs/dbraw/zinc/50/80/75/571508075.db2.gz NDVKOHRAFCYAJZ-PZBBWXJNSA-N -1 3 632.738 7.450 50 30 KKEAHM CCCCCCCCCCCCCCc1sc(NC(=O)c2c(O)nc3ccccc3c2[O-])nc1-c1ccccc1 ZINC000299738182 572133442 /nfs/dbraw/zinc/13/34/42/572133442.db2.gz GXKNTIVEUMXIMM-UHFFFAOYSA-N -1 3 559.776 9.265 50 30 KKEAHM Cn1c2cc(Br)c(Br)cc2nc1N=Cc1c2c(ccc1[O-])oc1c2CCCC1 ZINC000252589848 572266467 /nfs/dbraw/zinc/26/64/67/572266467.db2.gz ANYAOHANHVLTAY-UHFFFAOYSA-N -1 3 503.194 6.180 50 30 KKEAHM CCOc1cc(Br)c(Br)c(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCCCC3)n2)c1[O-] ZINC000252596375 572267034 /nfs/dbraw/zinc/26/70/34/572267034.db2.gz CITDFDZTJHKXCC-UHFFFAOYSA-N -1 3 591.308 5.681 50 30 KKEAHM CCOc1cc(Br)c(Br)c(C=Nc2cc(-c3nc4ccccc4o3)ccc2C)c1[O-] ZINC000252601725 572267395 /nfs/dbraw/zinc/26/73/95/572267395.db2.gz FCBJWJKWHQYWHA-UHFFFAOYSA-N -1 3 530.216 7.183 50 30 KKEAHM Cc1cc(C)n(-c2nc(N=NCc3c([O-])ccc4ccccc43)nc(Nc3ccc(Br)cc3)n2)n1 ZINC000252606846 572267928 /nfs/dbraw/zinc/26/79/28/572267928.db2.gz GWHZMUKUIHHJMQ-UHFFFAOYSA-N -1 3 529.402 5.485 50 30 KKEAHM CCOc1cc(Br)c(Br)c(C=Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1[O-] ZINC000252610579 572268216 /nfs/dbraw/zinc/26/82/16/572268216.db2.gz ICVMKMIIBQRYMX-UHFFFAOYSA-N -1 3 564.661 7.837 50 30 KKEAHM Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(N=Cc3cc(Br)ccc3[O-])cc2s1 ZINC000252622475 572269795 /nfs/dbraw/zinc/26/97/95/572269795.db2.gz NWCCFFUYIXRXGB-UHFFFAOYSA-N -1 3 546.899 7.208 50 30 KKEAHM COc1cc(Br)c(Br)c(C=Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1[O-] ZINC000252629849 572271283 /nfs/dbraw/zinc/27/12/83/572271283.db2.gz UOUNXAIMZIXBTC-UHFFFAOYSA-N -1 3 550.634 7.446 50 30 KKEAHM COc1cc(Br)c([O-])c(/C=C2/SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c1 ZINC000252636321 572271866 /nfs/dbraw/zinc/27/18/66/572271866.db2.gz XHCHWLIHCSFBGM-VHKQKKMJSA-N -1 3 537.479 7.206 50 30 KKEAHM C[C@]12CC[C@@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@@]2(O)C/N=C/c1cc(Br)ccc1[O-] ZINC000253501574 572294735 /nfs/dbraw/zinc/29/47/35/572294735.db2.gz IAIZGBXRIOZYIU-DUXRFAPNSA-N -1 3 544.530 6.011 50 30 KKEAHM CCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(OCCCC)cc3)c([O-])c2)cc1 ZINC000103012433 1070933225 /nfs/dbraw/zinc/93/32/25/1070933225.db2.gz YLIHUAKQHKPQSD-IWBSIUBASA-N -1 3 517.666 8.280 50 30 KKEAHM CCN(Cc1ccccc1)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(OC)cc2)cc1 ZINC000254291776 1072844408 /nfs/dbraw/zinc/84/44/08/1072844408.db2.gz PKUIJOONGSOFID-UHFFFAOYSA-N -1 3 559.648 5.877 50 30 KKEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000648984 551510389 /nfs/dbraw/zinc/51/03/89/551510389.db2.gz MMDHJBFILVAKNA-PUAOIOHZSA-N -1 3 572.452 5.105 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000000649683 551511393 /nfs/dbraw/zinc/51/13/93/551511393.db2.gz JFSQIPRICPAPOJ-MRDQGFSESA-N -1 3 586.479 5.494 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000000672575 551519733 /nfs/dbraw/zinc/51/97/33/551519733.db2.gz STGHRSSSERIWNS-UULLZXFKSA-N -1 3 565.464 6.550 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1[O-] ZINC000000720664 551537185 /nfs/dbraw/zinc/53/71/85/551537185.db2.gz IQQYFMUEUBWVGS-BSEYFRJRSA-N -1 3 511.441 6.594 50 30 biogenic,in-vitro KKEAHM CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000001077482 551604847 /nfs/dbraw/zinc/60/48/47/551604847.db2.gz RFVPDVZUURHAPJ-UULLZXFKSA-N -1 3 565.464 6.550 50 30 KKEAHM CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000001077478 551604866 /nfs/dbraw/zinc/60/48/66/551604866.db2.gz RFVPDVZUURHAPJ-HPGBDJQBSA-N -1 3 565.464 6.550 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1[O-] ZINC000001136919 551616549 /nfs/dbraw/zinc/61/65/49/551616549.db2.gz IMETWJJBANOZMC-HXUWFJFHSA-N -1 3 514.397 5.046 50 30 KKEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000001201747 551623520 /nfs/dbraw/zinc/62/35/20/551623520.db2.gz IGNYOIWVTNDFDY-UPCLLVRISA-N -1 3 542.426 5.097 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000001450343 551675342 /nfs/dbraw/zinc/67/53/42/551675342.db2.gz FBHAFASLLPZZCC-RUZDIDTESA-N -1 3 530.602 5.804 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000001451413 551676009 /nfs/dbraw/zinc/67/60/09/551676009.db2.gz MRYWHYXUMWLBHH-AREMUKBSSA-N -1 3 544.629 6.058 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000001451428 551676022 /nfs/dbraw/zinc/67/60/22/551676022.db2.gz OOPCMSBZBKIBSG-VWLOTQADSA-N -1 3 544.629 5.976 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cc(OC)ccc2OC)c1 ZINC000001451419 551676077 /nfs/dbraw/zinc/67/60/77/551676077.db2.gz QHMZDNVKJXCZKS-RUZDIDTESA-N -1 3 530.602 5.722 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000001451984 551676384 /nfs/dbraw/zinc/67/63/84/551676384.db2.gz JCCUGDCWQJOWOU-DEOSSOPVSA-N -1 3 516.575 5.413 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000001480610 551681550 /nfs/dbraw/zinc/68/15/50/551681550.db2.gz DYPROMHWCBPBNU-RUZDIDTESA-N -1 3 544.629 6.030 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000001480825 551681861 /nfs/dbraw/zinc/68/18/61/551681861.db2.gz QRSBIROMISIEJZ-RUZDIDTESA-N -1 3 530.602 5.804 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000001480824 551681899 /nfs/dbraw/zinc/68/18/99/551681899.db2.gz QRSBIROMISIEJZ-VWLOTQADSA-N -1 3 530.602 5.804 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2cc(C(F)(F)F)ccc2N2CCCC2)c1[O-] ZINC000001863530 551717519 /nfs/dbraw/zinc/71/75/19/551717519.db2.gz NWGQWHGYTQMUTG-KIBLKLHPSA-N -1 3 522.159 6.295 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(C)cc4)nc3c2)c1[O-] ZINC000001955127 551735770 /nfs/dbraw/zinc/73/57/70/551735770.db2.gz CHNGAIJQEPNVTJ-RPPGKUMJSA-N -1 3 530.216 7.183 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(Cl)c(-c3nc4ccccc4o3)c2)c1[O-] ZINC000001955167 551735805 /nfs/dbraw/zinc/73/58/05/551735805.db2.gz CHBMDTRNUOGXFE-KBKYJPHKSA-N -1 3 550.634 7.528 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000002062036 551743131 /nfs/dbraw/zinc/74/31/31/551743131.db2.gz YPKRIIQTVRPBLZ-XMMPIXPASA-N -1 3 556.453 5.390 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000002062037 551743135 /nfs/dbraw/zinc/74/31/35/551743135.db2.gz YPKRIIQTVRPBLZ-DEOSSOPVSA-N -1 3 556.453 5.390 50 30 KKEAHM Cc1ccc(S(=O)(=O)[N-]C2(Nc3ccc(Cl)cc3)C(Cl)=C(Cl)C(=O)C(Cl)=C2Cl)cc1 ZINC000002066162 551745224 /nfs/dbraw/zinc/74/52/24/551745224.db2.gz MVUVCZNDXYRBHV-UHFFFAOYSA-N -1 3 526.656 5.696 50 30 KKEAHM CCC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3c(C)onc3-c3c(Cl)cccc3Cl)sc2C1 ZINC000002081302 551751423 /nfs/dbraw/zinc/75/14/23/551751423.db2.gz AHBGLVOYQAWAKL-CQSZACIVSA-N -1 3 502.467 7.683 50 30 KKEAHM N#Cc1c([N-]C(=O)c2nn3c(nc(-c4ccccc4)cc3C(F)(F)F)c2Br)sc2c1CCCCC2 ZINC000002081306 551751526 /nfs/dbraw/zinc/75/15/26/551751526.db2.gz OSTPNWDOOOONCP-UHFFFAOYSA-N -1 3 560.399 6.632 50 30 KKEAHM CCOC(=O)c1c(-c2ccc(Br)cc2)csc1/N=C/c1c2c(ccc1[O-])oc1c2CCCC1 ZINC000002281510 552086944 /nfs/dbraw/zinc/08/69/44/552086944.db2.gz KKPPBHAHYDKKNR-XODNFHPESA-N -1 3 524.436 7.436 50 30 KKEAHM C=CCc1cccc([C@@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccccc2OCC)c1[O-] ZINC000002746674 552174102 /nfs/dbraw/zinc/17/41/02/552174102.db2.gz HOOKXIHGMJGSLO-XMMPIXPASA-N -1 3 569.399 5.036 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002762233 552182685 /nfs/dbraw/zinc/18/26/85/552182685.db2.gz KNTBAXWYACCCPQ-IVCQMTBJSA-N -1 3 556.453 5.487 50 30 KKEAHM CCCCCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(Br)cc3)cc2c1[O-] ZINC000003032025 552268186 /nfs/dbraw/zinc/26/81/86/552268186.db2.gz NXDCCGQAJKQLIK-UHFFFAOYSA-N -1 3 548.503 5.206 50 30 KKEAHM Cc1cc(I)c([O-])c(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 ZINC000003050803 552277117 /nfs/dbraw/zinc/27/71/17/552277117.db2.gz AOFGVFYJNGEMTI-BHGWPJFGSA-N -1 3 533.163 6.627 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1[O-] ZINC000003066654 552284992 /nfs/dbraw/zinc/28/49/92/552284992.db2.gz RIHWMXVECDDRBW-JQAMDZJQSA-N -1 3 571.052 7.791 50 30 KKEAHM C[C@H](NC(=O)CSc1nc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2s1)c1ccccc1 ZINC000003094809 552287174 /nfs/dbraw/zinc/28/71/74/552287174.db2.gz KGJRNRZQERWJTI-WEPAEKJRSA-N -1 3 526.481 6.485 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2s1)NCCc1ccccc1 ZINC000003094822 552287195 /nfs/dbraw/zinc/28/71/95/552287195.db2.gz GXNLDIPPQCQFGD-MZJWZYIUSA-N -1 3 526.481 5.966 50 30 KKEAHM CC(C)(C)c1ccc(CSc2nc3ccc(/N=C/c4cc(Br)ccc4[O-])cc3s2)cc1 ZINC000003094833 552287283 /nfs/dbraw/zinc/28/72/83/552287283.db2.gz OBECSRKKXDLRBW-MZJWZYIUSA-N -1 3 511.510 8.105 50 30 KKEAHM C=CCN(C(=O)CSc1nc2sc3c(c2c(=O)[n-]1)CCCC3)c1nc(-c2ccc(OC)cc2)c(C)s1 ZINC000003304647 552348020 /nfs/dbraw/zinc/34/80/20/552348020.db2.gz XMGWIUWNGOQSDR-UHFFFAOYSA-N -1 3 538.720 5.615 50 30 KKEAHM Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CC[C@@H](C(C)(C)C)C5)cc3n2)cc1 ZINC000003629502 552396301 /nfs/dbraw/zinc/39/63/01/552396301.db2.gz XIPSFBQKNBHORV-QGZVFWFLSA-N -1 3 537.611 7.060 50 30 KKEAHM Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CC[C@H](C(C)(C)C)C5)cc3n2)cc1 ZINC000003629500 552396324 /nfs/dbraw/zinc/39/63/24/552396324.db2.gz XIPSFBQKNBHORV-KRWDZBQOSA-N -1 3 537.611 7.060 50 30 KKEAHM COC(=O)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4c([O-])ccc5ccccc54)cc3s2)cc1 ZINC000003664095 552408309 /nfs/dbraw/zinc/40/83/09/552408309.db2.gz WYOYUQLSYXJNIP-WKULSOCRSA-N -1 3 527.627 6.423 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2s1)Nc1ccccc1C(F)(F)F ZINC000003669047 552410435 /nfs/dbraw/zinc/41/04/35/552410435.db2.gz PJPRUBPDEXTIRS-XAZZYMPDSA-N -1 3 537.588 7.655 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000004112740 552438368 /nfs/dbraw/zinc/43/83/68/552438368.db2.gz CKZDZDODDIJRTB-QYBDOPJKSA-N -1 3 576.542 6.756 50 30 KKEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000005355340 552498673 /nfs/dbraw/zinc/49/86/73/552498673.db2.gz BGRHDNBMPHXXDE-VWLOTQADSA-N -1 3 562.688 6.632 50 30 KKEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000005357069 552499327 /nfs/dbraw/zinc/49/93/27/552499327.db2.gz LOLVDACRJBULKH-RUZDIDTESA-N -1 3 560.672 6.408 50 30 KKEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000005357188 552499410 /nfs/dbraw/zinc/49/94/10/552499410.db2.gz DRMWHLXMODOXMZ-QFIPXVFZSA-N -1 3 518.591 5.203 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)c(C)c3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000005927762 552513110 /nfs/dbraw/zinc/51/31/10/552513110.db2.gz JJCWGDOGMGWAOV-DEOSSOPVSA-N -1 3 548.661 6.242 50 30 KKEAHM Cc1c(O)c(C)c(Cl)c(/N=C(/[N-]S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c1Cl ZINC000006023503 552520238 /nfs/dbraw/zinc/52/02/38/552520238.db2.gz WXBCHPPCNNYIDL-UHFFFAOYSA-N -1 3 528.255 6.135 50 30 KKEAHM Cc1c([O-])c(C)c(Cl)c(/N=C(/NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c1Cl ZINC000006023503 552520240 /nfs/dbraw/zinc/52/02/40/552520240.db2.gz WXBCHPPCNNYIDL-UHFFFAOYSA-N -1 3 528.255 6.135 50 30 KKEAHM CCCCOc1ccc(CN=Nc2nc(-c3ccc(Br)cc3)cc(-c3ccccc3[O-])n2)cc1 ZINC000006041170 552520976 /nfs/dbraw/zinc/52/09/76/552520976.db2.gz BWQUGYLUPIKCQY-RDRPBHBLSA-N -1 3 517.427 6.904 50 30 KKEAHM [O-]c1nc(NN=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)sc1Cc1cccc(C(F)(F)F)c1 ZINC000006142428 552543517 /nfs/dbraw/zinc/54/35/17/552543517.db2.gz CSBFAOUFRCUMCL-JDLKFOHLSA-N -1 3 511.447 6.148 50 30 KKEAHM CCOC(=O)c1sc([N-]N=C(C(=O)Nc2ccc(C)cc2C)C(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c1C ZINC000006142316 552543589 /nfs/dbraw/zinc/54/35/89/552543589.db2.gz ATQMFDWFJNDJFB-SWKFRHMKSA-N -1 3 580.619 5.224 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3cc(Br)ccc3[O-])nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000006245512 552574183 /nfs/dbraw/zinc/57/41/83/552574183.db2.gz NQSPTKLTBPDRJT-ZCTHSVRISA-N -1 3 572.511 6.297 50 30 KKEAHM COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000006444412 552586983 /nfs/dbraw/zinc/58/69/83/552586983.db2.gz TZYRZARQKZOTGP-QHCPKHFHSA-N -1 3 525.443 5.714 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NCc2cc(Br)cc(Br)c2OC)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008402466 553006473 /nfs/dbraw/zinc/00/64/73/553006473.db2.gz RBVJSJNQVRDWNH-LQKURTRISA-N -1 3 650.376 6.910 50 30 KKEAHM Cc1c(NC(=O)CSc2nc3ccc(/N=C/c4cc(Br)ccc4[O-])cc3s2)c(=O)n(-c2ccccc2)n1C ZINC000008405594 553007182 /nfs/dbraw/zinc/00/71/82/553007182.db2.gz DPRFHBOVOJABIW-IPPBACCNSA-N -1 3 608.543 6.044 50 30 KKEAHM CCn1c2ccccc2nc1[N-]C(=O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000008427034 553019332 /nfs/dbraw/zinc/01/93/32/553019332.db2.gz NLEKAYFMLSKJDY-DGCLKSJQSA-N -1 3 639.262 6.867 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000008440116 553036732 /nfs/dbraw/zinc/03/67/32/553036732.db2.gz SEDHYIFVHXUKLC-SSOJOUAXSA-N -1 3 590.898 5.758 50 30 biogenic,in-vitro KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000008441664 553041404 /nfs/dbraw/zinc/04/14/04/553041404.db2.gz YTYYDEOZFSETIP-LJAQVGFWSA-N -1 3 558.615 7.926 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000008441721 553041772 /nfs/dbraw/zinc/04/17/72/553041772.db2.gz GOMVGANOABEUSP-JGCGQSQUSA-N -1 3 616.695 8.030 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008441709 553041800 /nfs/dbraw/zinc/04/18/00/553041800.db2.gz WTSQRMUIKCLZEM-HHHXNRCGSA-N -1 3 536.609 7.007 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@@H]3c3cccc(Oc4ccccc4)c3)nc2c(C)c1 ZINC000008441700 553041847 /nfs/dbraw/zinc/04/18/47/553041847.db2.gz KAJBSQFTYJWIMR-PMERELPUSA-N -1 3 572.642 8.235 50 30 KKEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@@H](c3cccs3)C[C@H]4C(F)(F)F)sc2C1 ZINC000008444534 553050630 /nfs/dbraw/zinc/05/06/30/553050630.db2.gz XUHHBDMKAPSNPI-ZXIHIIQKSA-N -1 3 526.009 6.569 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@@H](c3ccc(Br)cc3)C[C@H]4C(F)(F)F)sc2C1 ZINC000008455898 553074287 /nfs/dbraw/zinc/07/42/87/553074287.db2.gz ZDLQNFCZVZXXHR-QMIHWGKISA-N -1 3 640.957 8.296 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000008836689 553163145 /nfs/dbraw/zinc/16/31/45/553163145.db2.gz IRPBKNOLTRJWQR-HSZRJFAPSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000008836689 553163146 /nfs/dbraw/zinc/16/31/46/553163146.db2.gz IRPBKNOLTRJWQR-HSZRJFAPSA-N -1 3 500.576 5.713 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000008837992 553164728 /nfs/dbraw/zinc/16/47/28/553164728.db2.gz HUJFKUPOBCZULD-DEOSSOPVSA-N -1 3 500.576 5.795 50 30 KKEAHM CCOc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(OC)cc3)n2)c(OCC)c1 ZINC000008872715 553173759 /nfs/dbraw/zinc/17/37/59/553173759.db2.gz QHILNBDCTCKMMR-OGLMXYFKSA-N -1 3 544.572 5.519 50 30 KKEAHM COc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(F)cc4)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872795 553174057 /nfs/dbraw/zinc/17/40/57/553174057.db2.gz NAKOXQOHOBIFNB-MWLSYYOVSA-N -1 3 540.515 6.121 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(-c4ccc(Cl)c(Cl)c4)o3)nc(Nc3ccccc3)n2)cc1 ZINC000008872875 553174280 /nfs/dbraw/zinc/17/42/80/553174280.db2.gz WVUULWGYNHKCFB-FDVSRXAVSA-N -1 3 561.389 7.280 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3cc(I)ccc3O)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872835 553174349 /nfs/dbraw/zinc/17/43/49/553174349.db2.gz AKJWDEMTRQRMSP-LGJNPRDNSA-N -1 3 596.389 5.640 50 30 KKEAHM COc1ccc(-c2cn(/N=C/c3ccc(Cl)cc3Cl)c([N-]C(=O)Nc3ccccc3Cl)n2)cc1 ZINC000008873003 553174647 /nfs/dbraw/zinc/17/46/47/553174647.db2.gz SYJBKCMHKKZISI-XODNFHPESA-N -1 3 514.800 7.045 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000008894963 553178098 /nfs/dbraw/zinc/17/80/98/553178098.db2.gz BXFUDEQXPIFYEQ-XMMPIXPASA-N -1 3 519.022 6.666 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008896603 553178725 /nfs/dbraw/zinc/17/87/25/553178725.db2.gz CSVUHMVZSFLHKW-SANMLTNESA-N -1 3 526.658 6.948 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008896603 553178728 /nfs/dbraw/zinc/17/87/28/553178728.db2.gz CSVUHMVZSFLHKW-SANMLTNESA-N -1 3 526.658 6.948 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000008900228 553181303 /nfs/dbraw/zinc/18/13/03/553181303.db2.gz JEKDLRUPIOMMKS-HSZRJFAPSA-N -1 3 502.548 5.105 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008973662 553195422 /nfs/dbraw/zinc/19/54/22/553195422.db2.gz QGKBCFKTGJLZLV-DEOSSOPVSA-N -1 3 503.023 7.164 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008973930 553195425 /nfs/dbraw/zinc/19/54/25/553195425.db2.gz KZHWNGBDEQQNSW-SANMLTNESA-N -1 3 510.659 7.302 50 30 KKEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008973930 553195427 /nfs/dbraw/zinc/19/54/27/553195427.db2.gz KZHWNGBDEQQNSW-SANMLTNESA-N -1 3 510.659 7.302 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000008996548 553197433 /nfs/dbraw/zinc/19/74/33/553197433.db2.gz CCLXWDFYKXNOKF-OAQYLSRUSA-N -1 3 506.580 5.153 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008996998 553197777 /nfs/dbraw/zinc/19/77/77/553197777.db2.gz XQTJXEPWLYSALG-VWLOTQADSA-N -1 3 514.603 6.022 50 30 KKEAHM COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008996998 553197779 /nfs/dbraw/zinc/19/77/79/553197779.db2.gz XQTJXEPWLYSALG-VWLOTQADSA-N -1 3 514.603 6.022 50 30 KKEAHM CN(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009019791 553201189 /nfs/dbraw/zinc/20/11/89/553201189.db2.gz JEEOLPCIPRAOGJ-JOCHJYFZSA-N -1 3 511.803 5.951 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000009043876 553203150 /nfs/dbraw/zinc/20/31/50/553203150.db2.gz KUBMEDBKZZHLLB-JOCHJYFZSA-N -1 3 506.605 5.775 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009068474 553206622 /nfs/dbraw/zinc/20/66/22/553206622.db2.gz DQVXNIACAZIPAP-JOCHJYFZSA-N -1 3 511.043 6.502 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009123665 553212262 /nfs/dbraw/zinc/21/22/62/553212262.db2.gz DZWFIZNDZVXJIR-XMMPIXPASA-N -1 3 516.575 5.413 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(O)cc3)nc2c(C)c1 ZINC000009124464 553212912 /nfs/dbraw/zinc/21/29/12/553212912.db2.gz CQGJLYZALSCQQT-PUAOIOHZSA-N -1 3 512.587 5.725 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000009184929 553216980 /nfs/dbraw/zinc/21/69/80/553216980.db2.gz XFHPMUWCWMYEJP-DEOSSOPVSA-N -1 3 500.576 5.795 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000009186827 553217799 /nfs/dbraw/zinc/21/77/99/553217799.db2.gz NAVZWLUXJDWMFL-DEOSSOPVSA-N -1 3 519.022 6.748 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009186761 553217831 /nfs/dbraw/zinc/21/78/31/553217831.db2.gz NJSZSVZTLMEWNY-RUZDIDTESA-N -1 3 512.587 5.961 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009234361 553224922 /nfs/dbraw/zinc/22/49/22/553224922.db2.gz LXSIVJTXJCVAKC-DEOSSOPVSA-N -1 3 512.587 5.791 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000009236964 553225883 /nfs/dbraw/zinc/22/58/83/553225883.db2.gz DBVWEXUIMFBCIN-QHCPKHFHSA-N -1 3 516.575 5.413 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000009243705 553226819 /nfs/dbraw/zinc/22/68/19/553226819.db2.gz BYTKEMAZOVDQJD-BXKMTCNYSA-N -1 3 504.608 5.818 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009271051 553230482 /nfs/dbraw/zinc/23/04/82/553230482.db2.gz UGFLKIPJLLOYOF-XMMPIXPASA-N -1 3 500.595 6.824 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009271606 553231009 /nfs/dbraw/zinc/23/10/09/553231009.db2.gz WXKSVKWPYOLADP-DEOSSOPVSA-N -1 3 500.576 5.795 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009334406 553243124 /nfs/dbraw/zinc/24/31/24/553243124.db2.gz OPRBUZSDBFDUJD-XMMPIXPASA-N -1 3 500.576 5.795 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000009339447 553243468 /nfs/dbraw/zinc/24/34/68/553243468.db2.gz VRGDQEYRBDUDDF-DEOSSOPVSA-N -1 3 500.576 5.795 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009339997 553243893 /nfs/dbraw/zinc/24/38/93/553243893.db2.gz NYALOXHUKYPVFO-VWLOTQADSA-N -1 3 514.603 6.103 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(Cl)c3)sc2c1 ZINC000009350027 553245033 /nfs/dbraw/zinc/24/50/33/553245033.db2.gz GBNOKNXWHVKBOG-OYLFLEFRSA-N -1 3 517.006 6.364 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009353300 553245292 /nfs/dbraw/zinc/24/52/92/553245292.db2.gz GXRGFWPMAYLTMM-RUZDIDTESA-N -1 3 514.603 6.185 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000009354189 553245727 /nfs/dbraw/zinc/24/57/27/553245727.db2.gz GFLDJKGHCIPUFS-TXTDGAROSA-N -1 3 514.622 5.043 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3F)sc2c1 ZINC000009357584 553246983 /nfs/dbraw/zinc/24/69/83/553246983.db2.gz NABRQUAGHFVATO-OWJWWREXSA-N -1 3 500.551 5.850 50 30 KKEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009358900 553247726 /nfs/dbraw/zinc/24/77/26/553247726.db2.gz HXNHKWPZMVCTRT-OWJWWREXSA-N -1 3 500.551 5.850 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009360406 553248397 /nfs/dbraw/zinc/24/83/97/553248397.db2.gz ADQQJGZKEYCQAD-IVCQMTBJSA-N -1 3 512.587 5.720 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(F)cc3)sc2c1 ZINC000009373818 553250738 /nfs/dbraw/zinc/25/07/38/553250738.db2.gz ZLMADZVKLURLTD-OWJWWREXSA-N -1 3 500.551 5.850 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000009425251 553259304 /nfs/dbraw/zinc/25/93/04/553259304.db2.gz IMVRCQFPFSAJEJ-QHCPKHFHSA-N -1 3 518.591 5.332 50 30 KKEAHM COc1cc(Cl)cc(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)c1[O-] ZINC000009425457 553259470 /nfs/dbraw/zinc/25/94/70/553259470.db2.gz HQJFBCDDPTVFGU-BHGWPJFGSA-N -1 3 504.711 6.218 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009451666 553265977 /nfs/dbraw/zinc/26/59/77/553265977.db2.gz YAEWTGQQPAONDQ-QHCPKHFHSA-N -1 3 508.368 5.639 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009462596 553268512 /nfs/dbraw/zinc/26/85/12/553268512.db2.gz LGTYRLXELYRZFH-SANMLTNESA-N -1 3 510.615 6.376 50 30 KKEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009463380 553268914 /nfs/dbraw/zinc/26/89/14/553268914.db2.gz GGKSODFHCKOUPZ-RUZDIDTESA-N -1 3 512.587 5.776 50 30 KKEAHM Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009463380 553268915 /nfs/dbraw/zinc/26/89/15/553268915.db2.gz GGKSODFHCKOUPZ-RUZDIDTESA-N -1 3 512.587 5.776 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000009471251 553269827 /nfs/dbraw/zinc/26/98/27/553269827.db2.gz GCKLBINBJNVHKW-DEOSSOPVSA-N -1 3 516.550 5.606 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2OC)cc1C ZINC000009477417 553272492 /nfs/dbraw/zinc/27/24/92/553272492.db2.gz SMNCKCJOJDFMFB-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc([O-])c(Br)c2)C2=C1CC(C)(C)CC2=O ZINC000009731338 553302654 /nfs/dbraw/zinc/30/26/54/553302654.db2.gz QKPYAGUEVSUGGM-UHFFFAOYSA-N -1 3 502.449 5.487 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@H]3c3ccc(N(C)C)cc3)sc2c1 ZINC000009969622 553322212 /nfs/dbraw/zinc/32/22/12/553322212.db2.gz QJSNJPMCOWNIJN-RUZDIDTESA-N -1 3 509.587 6.200 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4cc5ccccc5o4)[C@H]3c3ccc(N(C)C)cc3)sc2c1 ZINC000009969622 553322214 /nfs/dbraw/zinc/32/22/14/553322214.db2.gz QJSNJPMCOWNIJN-RUZDIDTESA-N -1 3 509.587 6.200 50 30 KKEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C)cc2)cc1C ZINC000009994090 553324432 /nfs/dbraw/zinc/32/44/32/553324432.db2.gz KUXHZVGZUWOTPU-QFIPXVFZSA-N -1 3 518.591 5.203 50 30 KKEAHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NC1CCN(Cc2ccccc2)CC1 ZINC000012563621 553395784 /nfs/dbraw/zinc/39/57/84/553395784.db2.gz VEMIOFQGKZEPSJ-UHFFFAOYSA-N -1 3 514.007 5.113 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000013548585 553469919 /nfs/dbraw/zinc/46/99/19/553469919.db2.gz KGYOAFFMLAKHEC-XMMPIXPASA-N -1 3 500.620 6.841 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3cc(Br)ccc3[O-])nc(Nc3ccc(C)cc3)n2)cc1 ZINC000013944058 553497327 /nfs/dbraw/zinc/49/73/27/553497327.db2.gz GWLFVUPSVAWNKV-VULFUBBASA-N -1 3 504.392 5.890 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C([O-])C(=O)N2Cc2ccncc2)c(F)c1 ZINC000016731164 553577047 /nfs/dbraw/zinc/57/70/47/553577047.db2.gz UZUCVTPIRFDUJY-SANMLTNESA-N -1 3 522.548 5.716 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C([O-])C(=O)N2Cc2ccncc2)c(F)c1 ZINC000016731167 553577089 /nfs/dbraw/zinc/57/70/89/553577089.db2.gz UZUCVTPIRFDUJY-AREMUKBSSA-N -1 3 522.548 5.716 50 30 KKEAHM N#Cc1ccc(Cl)cc1NC(=O)CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[n-]1 ZINC000017527707 553597481 /nfs/dbraw/zinc/59/74/81/553597481.db2.gz FILYVGLNOCJALY-UHFFFAOYSA-N -1 3 521.933 5.734 50 30 KKEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cccc(Cl)c2Cl)cc(OC)c1OC ZINC000018198894 553610102 /nfs/dbraw/zinc/61/01/02/553610102.db2.gz NEEUGDSIGUPFKP-WLRWDXFRSA-N -1 3 516.381 5.406 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097951775 553811110 /nfs/dbraw/zinc/81/11/10/553811110.db2.gz DFUULQAMVNNRTH-XMMPIXPASA-N -1 3 533.049 7.039 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000097951748 553811128 /nfs/dbraw/zinc/81/11/28/553811128.db2.gz YXSQHYAHRLRRQV-AREMUKBSSA-N -1 3 544.629 6.112 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097951807 553811430 /nfs/dbraw/zinc/81/14/30/553811430.db2.gz KQIFXGIMSLPUJU-XMMPIXPASA-N -1 3 535.021 6.367 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097951819 553811511 /nfs/dbraw/zinc/81/15/11/553811511.db2.gz OCFAOIGISJGXAL-AREMUKBSSA-N -1 3 544.629 6.194 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Br)cc2)cc1C ZINC000097952208 553813824 /nfs/dbraw/zinc/81/38/24/553813824.db2.gz SZWFLTWEDIAWDR-QHCPKHFHSA-N -1 3 549.446 6.467 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000097952221 553814218 /nfs/dbraw/zinc/81/42/18/553814218.db2.gz PZACVEUFLPZCKS-VWLOTQADSA-N -1 3 530.602 5.667 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000097952279 553814330 /nfs/dbraw/zinc/81/43/30/553814330.db2.gz JVRUADABTKODOY-AREMUKBSSA-N -1 3 528.630 6.528 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097952278 553814432 /nfs/dbraw/zinc/81/44/32/553814432.db2.gz DJMKUHYIKDHNGL-SANMLTNESA-N -1 3 528.630 6.493 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000097952299 553814726 /nfs/dbraw/zinc/81/47/26/553814726.db2.gz CESWPTXBPMSGPY-XMMPIXPASA-N -1 3 529.574 5.921 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000097952300 553814827 /nfs/dbraw/zinc/81/48/27/553814827.db2.gz CESWPTXBPMSGPY-DEOSSOPVSA-N -1 3 529.574 5.921 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(Br)cc3)sc2c1 ZINC000097952440 553815713 /nfs/dbraw/zinc/81/57/13/553815713.db2.gz MMDZDWBKJUYCEM-QHCPKHFHSA-N -1 3 533.447 6.713 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097952558 553816632 /nfs/dbraw/zinc/81/66/32/553816632.db2.gz INUYJXGEODQJFB-HHHXNRCGSA-N -1 3 540.641 6.578 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097952558 553816633 /nfs/dbraw/zinc/81/66/33/553816633.db2.gz INUYJXGEODQJFB-HHHXNRCGSA-N -1 3 540.641 6.578 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 ZINC000097952588 553816950 /nfs/dbraw/zinc/81/69/50/553816950.db2.gz DGQQUQDONUWWLS-AREMUKBSSA-N -1 3 526.614 6.215 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097952596 553816971 /nfs/dbraw/zinc/81/69/71/553816971.db2.gz SRAUJXARLRYCNW-SANMLTNESA-N -1 3 542.613 5.970 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097952591 553817075 /nfs/dbraw/zinc/81/70/75/553817075.db2.gz WUXWEPQGIRNUEO-SANMLTNESA-N -1 3 544.629 6.194 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(CC)cc3)sc2c1 ZINC000097953075 553819151 /nfs/dbraw/zinc/81/91/51/553819151.db2.gz RHWRTWVGDUFXGD-AREMUKBSSA-N -1 3 542.613 5.812 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1 ZINC000097955230 553829843 /nfs/dbraw/zinc/82/98/43/553829843.db2.gz REEXOHVOGRQKHE-AUSOSSAASA-N -1 3 648.737 7.389 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097955603 553831528 /nfs/dbraw/zinc/83/15/28/553831528.db2.gz HINZALNEPYMKJS-YHAMSUFESA-N -1 3 542.613 5.810 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097955668 553832776 /nfs/dbraw/zinc/83/27/76/553832776.db2.gz OZCGVPFPLKUTKR-MYUZEXMDSA-N -1 3 540.641 6.418 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097955678 553832813 /nfs/dbraw/zinc/83/28/13/553832813.db2.gz JJLFDHGUIZXSBS-AKJBCIBTSA-N -1 3 542.613 5.728 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097955679 553832882 /nfs/dbraw/zinc/83/28/82/553832882.db2.gz JJLFDHGUIZXSBS-DXPJPUQTSA-N -1 3 542.613 5.728 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000097955692 553832927 /nfs/dbraw/zinc/83/29/27/553832927.db2.gz LBSUXIAXGXSGIQ-BZQUYTCOSA-N -1 3 531.033 6.618 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000097955709 553833143 /nfs/dbraw/zinc/83/31/43/553833143.db2.gz VZHSGBIUCMPMSO-YHAMSUFESA-N -1 3 542.613 5.815 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000097955784 553833914 /nfs/dbraw/zinc/83/39/14/553833914.db2.gz ZJDIFWPCSAKQJT-CRYYWNKWSA-N -1 3 556.640 6.124 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC=C)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C ZINC000097956816 553842337 /nfs/dbraw/zinc/84/23/37/553842337.db2.gz OJQVLTLBSLQJGJ-XMMPIXPASA-N -1 3 544.629 5.759 50 30 KKEAHM CCN(CC)c1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(C)c(C)c3)n2)cc1 ZINC000032926497 553876388 /nfs/dbraw/zinc/87/63/88/553876388.db2.gz YKHRZZSWKIOUID-MIXAMLLLSA-N -1 3 525.617 6.176 50 30 KKEAHM CC(C)(c1ccc(Oc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2)cc1)c1ccc(Oc2ccc(/N=C/c3cc(Br)ccc3O)cc2)cc1 ZINC000097965539 553905526 /nfs/dbraw/zinc/90/55/26/553905526.db2.gz BIFDCUHPFZLBRF-MHKBATPZSA-N -1 3 776.525 12.035 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(Br)c3)nc2c(C)c1 ZINC000097967257 553915886 /nfs/dbraw/zinc/91/58/86/553915886.db2.gz DLBLCRDWBDTUGJ-IVCQMTBJSA-N -1 3 575.484 6.782 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097967283 553916273 /nfs/dbraw/zinc/91/62/73/553916273.db2.gz VTOLIRNNZYXPDB-YRVHBCJASA-N -1 3 598.677 6.375 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097967372 553917556 /nfs/dbraw/zinc/91/75/56/553917556.db2.gz QZGMFLBIMAGHDE-JYRCXFKTSA-N -1 3 586.666 6.209 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967476 553918935 /nfs/dbraw/zinc/91/89/35/553918935.db2.gz BHDWKOZIZODLID-GDJIYFAZSA-N -1 3 552.652 6.584 50 30 KKEAHM C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967476 553918937 /nfs/dbraw/zinc/91/89/37/553918937.db2.gz BHDWKOZIZODLID-GDJIYFAZSA-N -1 3 552.652 6.584 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1O ZINC000097967552 553920140 /nfs/dbraw/zinc/92/01/40/553920140.db2.gz NTRUNIQHBOBSGA-HAWMADMCSA-N -1 3 558.612 5.516 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1O ZINC000097967551 553920246 /nfs/dbraw/zinc/92/02/46/553920246.db2.gz NTRUNIQHBOBSGA-QWXGXRTQSA-N -1 3 558.612 5.516 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1O ZINC000097967554 553920263 /nfs/dbraw/zinc/92/02/63/553920263.db2.gz NTRUNIQHBOBSGA-WZQKQDCOSA-N -1 3 558.612 5.516 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097967681 553921914 /nfs/dbraw/zinc/92/19/14/553921914.db2.gz SYYMIMMIEKLIHB-XBBWARJSSA-N -1 3 584.694 6.817 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000097967699 553921948 /nfs/dbraw/zinc/92/19/48/553921948.db2.gz ZQVMHQJFPSCQQG-CBZJRKILSA-N -1 3 586.666 6.045 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097967796 553922959 /nfs/dbraw/zinc/92/29/59/553922959.db2.gz XXUBZLYDLVEBPR-ADXZGYQBSA-N -1 3 584.694 6.980 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000097967817 553923533 /nfs/dbraw/zinc/92/35/33/553923533.db2.gz XQBAFDRHSSGQHK-PLTNMMHCSA-N -1 3 604.684 6.990 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097967798 553923630 /nfs/dbraw/zinc/92/36/30/553923630.db2.gz XXUBZLYDLVEBPR-SONOPUAISA-N -1 3 584.694 6.980 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097967844 553924034 /nfs/dbraw/zinc/92/40/34/553924034.db2.gz BZMSPPBTQPMMFS-WRHNGFHOSA-N -1 3 570.667 6.590 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000097969151 553936915 /nfs/dbraw/zinc/93/69/15/553936915.db2.gz JWGUPNCLQCIZSQ-NDEPHWFRSA-N -1 3 594.689 6.773 50 30 KKEAHM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000097969126 553937064 /nfs/dbraw/zinc/93/70/64/553937064.db2.gz BHNNELALQGQAAI-AKJBCIBTSA-N -1 3 559.087 7.354 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097969343 553940244 /nfs/dbraw/zinc/94/02/44/553940244.db2.gz DNFMFETXZLXHDJ-HMILPKGGSA-N -1 3 554.668 6.808 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000097969507 553941965 /nfs/dbraw/zinc/94/19/65/553941965.db2.gz SSVGULFEHGLLAO-LMAJSVEBSA-N -1 3 541.772 6.127 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])C=Cc1ccccc1 ZINC000097969507 553941968 /nfs/dbraw/zinc/94/19/68/553941968.db2.gz SSVGULFEHGLLAO-LMAJSVEBSA-N -1 3 541.772 6.127 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097969662 553943469 /nfs/dbraw/zinc/94/34/69/553943469.db2.gz SDXDZPKDVSRHBZ-AREMUKBSSA-N -1 3 556.640 6.157 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969816 553945554 /nfs/dbraw/zinc/94/55/54/553945554.db2.gz XOHKPPDYFSDTPN-KEEVHDRGSA-N -1 3 598.721 7.207 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000097969975 553947687 /nfs/dbraw/zinc/94/76/87/553947687.db2.gz HPIFBDUJHKNDTA-QWXGXRTQSA-N -1 3 558.612 5.428 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000097969973 553947735 /nfs/dbraw/zinc/94/77/35/553947735.db2.gz HPIFBDUJHKNDTA-HAWMADMCSA-N -1 3 558.612 5.428 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097970048 553948381 /nfs/dbraw/zinc/94/83/81/553948381.db2.gz MIZNNHGNNNFTBP-WENCNXQZSA-N -1 3 598.721 7.370 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097970050 553948566 /nfs/dbraw/zinc/94/85/66/553948566.db2.gz MIZNNHGNNNFTBP-PRAQEBQASA-N -1 3 598.721 7.370 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(Br)cc3)nc2c(C)c1 ZINC000097970027 553948675 /nfs/dbraw/zinc/94/86/75/553948675.db2.gz HDDYFAXHNWBCIC-CPJLOUKISA-N -1 3 575.484 6.782 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2ccc(I)cc2)cc1OC ZINC000097970175 553950524 /nfs/dbraw/zinc/95/05/24/553950524.db2.gz MWZXVQUNXAKKIH-RRBVFYHVSA-N -1 3 567.379 5.491 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccc(I)cc2)cc1OC ZINC000097970175 553950525 /nfs/dbraw/zinc/95/05/25/553950525.db2.gz MWZXVQUNXAKKIH-RRBVFYHVSA-N -1 3 567.379 5.491 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097970257 553951754 /nfs/dbraw/zinc/95/17/54/553951754.db2.gz HOBSWOPKKAONSB-KWMCUTETSA-N -1 3 568.695 7.099 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000097970329 553952487 /nfs/dbraw/zinc/95/24/87/553952487.db2.gz HBUNGEMVEMRKAO-QMTYFTJSSA-N -1 3 572.639 5.737 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097970344 553952813 /nfs/dbraw/zinc/95/28/13/553952813.db2.gz YGFVAOPRVQZHCY-CBZJRKILSA-N -1 3 554.668 6.709 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097970344 553952818 /nfs/dbraw/zinc/95/28/18/553952818.db2.gz YGFVAOPRVQZHCY-CBZJRKILSA-N -1 3 554.668 6.709 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000097970337 553952892 /nfs/dbraw/zinc/95/28/92/553952892.db2.gz QZVFJGIRBUQFFQ-KWMCUTETSA-N -1 3 554.668 6.925 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970550 553955884 /nfs/dbraw/zinc/95/58/84/553955884.db2.gz MDRZDNAPJYGKIQ-LJAQVGFWSA-N -1 3 600.693 6.655 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000097970556 553955909 /nfs/dbraw/zinc/95/59/09/553955909.db2.gz IYRVJJSGINNTQC-WENCNXQZSA-N -1 3 598.721 7.145 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097970643 553956771 /nfs/dbraw/zinc/95/67/71/553956771.db2.gz NHIXYHRVZMFILZ-SLQAJWMNSA-N -1 3 584.694 6.980 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OC ZINC000097970622 553956797 /nfs/dbraw/zinc/95/67/97/553956797.db2.gz GUKXCQXNWWDRCV-SANMLTNESA-N -1 3 560.628 5.812 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2ccc(I)cc2)ccc1O ZINC000097970997 553960272 /nfs/dbraw/zinc/96/02/72/553960272.db2.gz OGOFNGRFCNQWFT-PTCDBTICSA-N -1 3 553.352 5.188 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccc(I)cc2)ccc1O ZINC000097970997 553960277 /nfs/dbraw/zinc/96/02/77/553960277.db2.gz OGOFNGRFCNQWFT-PTCDBTICSA-N -1 3 553.352 5.188 50 30 KKEAHM COc1cc(S(=O)(=O)O[C@@]2(c3ccc(C(F)(F)F)cc3)[N-]c3ccccc3N2S(=O)(=O)c2ccc(Cl)c(OC)c2)ccc1Cl ZINC000098005063 554056522 /nfs/dbraw/zinc/05/65/22/554056522.db2.gz LXLBGMZSUBWFJD-NDEPHWFRSA-N -1 3 689.517 6.866 50 30 KKEAHM O=S(=O)(O[C@@]1(c2ccc(C(F)(F)F)cc2)[N-]c2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000098005065 554056591 /nfs/dbraw/zinc/05/65/91/554056591.db2.gz NKLBPKOUTMMSNN-SANMLTNESA-N -1 3 629.465 6.849 50 30 KKEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000098050344 554173947 /nfs/dbraw/zinc/17/39/47/554173947.db2.gz ATHCKGPPIMQGDJ-XMMPIXPASA-N -1 3 560.672 6.192 50 30 KKEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000098050336 554174083 /nfs/dbraw/zinc/17/40/83/554174083.db2.gz JFNAWINUBDSSKT-XMMPIXPASA-N -1 3 546.645 6.018 50 30 KKEAHM COc1ccc(Br)cc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(Nc2ccc(C)c(C)c2)n1 ZINC000100028285 554183884 /nfs/dbraw/zinc/18/38/84/554183884.db2.gz DSMQTJUWPSJANJ-MZJWZYIUSA-N -1 3 563.416 6.101 50 30 KKEAHM COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4c([O-])ccc5ccccc54)cc3s2)c([N+](=O)[O-])c1 ZINC000100066965 554200144 /nfs/dbraw/zinc/20/01/44/554200144.db2.gz PMBHWZULOGPLFF-CCVNUDIWSA-N -1 3 544.614 6.553 50 30 KKEAHM CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/N=C\c2ccccc2[O-])cc(C(C)(C)C)c1O ZINC000100073631 554203170 /nfs/dbraw/zinc/20/31/70/554203170.db2.gz YXXBNRBXGSCTFB-GLJXUZQSSA-N -1 3 572.834 9.030 50 30 KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)N2c3ccccc3Sc3ccccc32)NCCc2c[nH]c3ccccc23)n1 ZINC000100127279 554225085 /nfs/dbraw/zinc/22/50/85/554225085.db2.gz YBPXIVTZJURRMZ-UHFFFAOYSA-N -1 3 533.661 6.598 50 30 KKEAHM COc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2ccc(I)cc2)ccc1O ZINC000100297671 554289184 /nfs/dbraw/zinc/28/91/84/554289184.db2.gz YLOTVTIMTLLIML-DEZWEULXSA-N -1 3 553.352 5.188 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccc(I)cc2)ccc1O ZINC000100297671 554289186 /nfs/dbraw/zinc/28/91/86/554289186.db2.gz YLOTVTIMTLLIML-DEZWEULXSA-N -1 3 553.352 5.188 50 30 KKEAHM COP(=O)(OC)[C@@H]([N-]S(=O)(=O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100301187 554291483 /nfs/dbraw/zinc/29/14/83/554291483.db2.gz VTCTWFQCPOCTDX-SNVBAGLBSA-N -1 3 579.296 5.219 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000100331867 554314004 /nfs/dbraw/zinc/31/40/04/554314004.db2.gz GQNHSOHUUBMFHE-MYILAFDMSA-N -1 3 509.480 5.905 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000100331867 554314009 /nfs/dbraw/zinc/31/40/09/554314009.db2.gz GQNHSOHUUBMFHE-MYILAFDMSA-N -1 3 509.480 5.905 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000100331871 554314086 /nfs/dbraw/zinc/31/40/86/554314086.db2.gz GQNHSOHUUBMFHE-IGQYLQMFSA-N -1 3 509.480 5.905 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000100331871 554314089 /nfs/dbraw/zinc/31/40/89/554314089.db2.gz GQNHSOHUUBMFHE-IGQYLQMFSA-N -1 3 509.480 5.905 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000053306316 554333880 /nfs/dbraw/zinc/33/38/80/554333880.db2.gz QZVFJGIRBUQFFQ-JMQGSBJISA-N -1 3 554.668 6.925 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Br)c3)sc2c1 ZINC000053306503 554334098 /nfs/dbraw/zinc/33/40/98/554334098.db2.gz GNFQORWHTZHRIM-MYYSRTQBSA-N -1 3 561.457 6.474 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000053307702 554335500 /nfs/dbraw/zinc/33/55/00/554335500.db2.gz LTIRHCYVDPAIGS-RUZDIDTESA-N -1 3 530.621 6.915 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000053319244 554336940 /nfs/dbraw/zinc/33/69/40/554336940.db2.gz HATHOCPLMFWNTF-WIJYMUHASA-N -1 3 552.324 5.382 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])C=Cc1ccccc1 ZINC000053319244 554336936 /nfs/dbraw/zinc/33/69/36/554336936.db2.gz HATHOCPLMFWNTF-WIJYMUHASA-N -1 3 552.324 5.382 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000053319411 554337998 /nfs/dbraw/zinc/33/79/98/554337998.db2.gz ZHHAGKOIHDLONR-AREMUKBSSA-N -1 3 542.613 5.948 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000053319474 554338389 /nfs/dbraw/zinc/33/83/89/554338389.db2.gz JCGYBDPBRZBXCE-RUZDIDTESA-N -1 3 528.630 6.394 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053333596 554339915 /nfs/dbraw/zinc/33/99/15/554339915.db2.gz GFQUIQMJYATKQI-SANMLTNESA-N -1 3 542.613 5.866 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053334633 554340255 /nfs/dbraw/zinc/34/02/55/554340255.db2.gz CKYUGYJXNRDXAJ-VWLOTQADSA-N -1 3 528.586 5.476 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000053337660 554342488 /nfs/dbraw/zinc/34/24/88/554342488.db2.gz XJXDKTXKUQDRQU-GDLZYMKVSA-N -1 3 576.630 6.951 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000053339618 554343494 /nfs/dbraw/zinc/34/34/94/554343494.db2.gz VOHFASKICQLUMV-RUZDIDTESA-N -1 3 528.586 5.558 50 30 KKEAHM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(Br)c1[O-] ZINC000053354692 554344567 /nfs/dbraw/zinc/34/45/67/554344567.db2.gz KXVLSZFRRBZWIB-PWECECGKSA-N -1 3 525.830 6.796 50 30 KKEAHM O=C(Nc1ccc(OC(F)(F)F)cc1)C(N=Nc1ccc(Cl)c(Cl)c1)=N[N-]c1ccc(Cl)c(Cl)c1 ZINC000100409093 554374408 /nfs/dbraw/zinc/37/44/08/554374408.db2.gz QBTHGPQBAKPTSQ-ALZZSFMSSA-N -1 3 565.166 8.347 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@H]1c1ccc(F)cc1 ZINC000100455088 554396058 /nfs/dbraw/zinc/39/60/58/554396058.db2.gz UHBBBRZFILMEHY-LMAJSVEBSA-N -1 3 525.317 5.613 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@@H](c2ccc(F)cc2)C1=C([O-])C=Cc1ccccc1 ZINC000100455088 554396060 /nfs/dbraw/zinc/39/60/60/554396060.db2.gz UHBBBRZFILMEHY-LMAJSVEBSA-N -1 3 525.317 5.613 50 30 KKEAHM Cc1cc(C)cc(C(C(=O)N([O-])[C@H]2CCCC[C@@H]2N(O)C(=O)C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1 ZINC000100532469 554410792 /nfs/dbraw/zinc/41/07/92/554410792.db2.gz UXJIDQVUTGVBNI-UWXQCODUSA-N -1 3 646.872 8.865 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000100575938 554423327 /nfs/dbraw/zinc/42/33/27/554423327.db2.gz SWVPUIXWWBFFLM-GKVSMKOHSA-N -1 3 562.515 6.366 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000059706353 554425939 /nfs/dbraw/zinc/42/59/39/554425939.db2.gz ULPLNEXWCWLBSI-ACSYHNTCSA-N -1 3 566.094 6.690 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000059706303 554425943 /nfs/dbraw/zinc/42/59/43/554425943.db2.gz MREUJAHYIJDZSX-SMSORMJASA-N -1 3 618.524 6.537 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000059706346 554425992 /nfs/dbraw/zinc/42/59/92/554425992.db2.gz ULPLNEXWCWLBSI-WRONEBCDSA-N -1 3 566.094 6.690 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000059736056 554427591 /nfs/dbraw/zinc/42/75/91/554427591.db2.gz JUFFINRUMGEZRW-RUZDIDTESA-N -1 3 570.480 5.780 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100588311 554427992 /nfs/dbraw/zinc/42/79/92/554427992.db2.gz RDPGDHVHHQKNHS-PUAOIOHZSA-N -1 3 572.452 5.105 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000100675297 554443709 /nfs/dbraw/zinc/44/37/09/554443709.db2.gz MDWLEDUBHLDRBT-MHZLTWQESA-N -1 3 590.742 7.350 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000100679729 554445709 /nfs/dbraw/zinc/44/57/09/554445709.db2.gz XWEJUKPOAWWIBU-RUZDIDTESA-N -1 3 562.688 6.713 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCCCC)cc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000100680377 554446362 /nfs/dbraw/zinc/44/63/62/554446362.db2.gz MEFJPUUHPPBDOZ-SANMLTNESA-N -1 3 574.699 6.880 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000100680288 554446476 /nfs/dbraw/zinc/44/64/76/554446476.db2.gz LQDUCKHNDXZFAF-VWLOTQADSA-N -1 3 576.715 6.888 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000100680708 554446803 /nfs/dbraw/zinc/44/68/03/554446803.db2.gz MZUOWRPJWWECRP-XMMPIXPASA-N -1 3 548.661 6.323 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000100680711 554446862 /nfs/dbraw/zinc/44/68/62/554446862.db2.gz MZUOWRPJWWECRP-DEOSSOPVSA-N -1 3 548.661 6.323 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000059844549 554448051 /nfs/dbraw/zinc/44/80/51/554448051.db2.gz IMODBXUNSJNCNZ-CRICUBBOSA-N -1 3 556.453 5.485 50 30 KKEAHM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Br)ccc1[O-])C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000101060231 554570223 /nfs/dbraw/zinc/57/02/23/554570223.db2.gz UARRLMHSMRBBNJ-IVCQMTBJSA-N -1 3 532.463 6.669 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101069794 554574464 /nfs/dbraw/zinc/57/44/64/554574464.db2.gz XBQQTKAEKDEPEB-MRJHHRETSA-N -1 3 505.393 5.994 50 30 KKEAHM O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1Nc1ccccc1/N=C/c1c([O-])ccc2ccccc21 ZINC000101131885 554650524 /nfs/dbraw/zinc/65/05/24/554650524.db2.gz WYBOOCFNYIDSEO-HBHSWBPBSA-N -1 3 615.483 7.512 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000101204555 554674601 /nfs/dbraw/zinc/67/46/01/554674601.db2.gz DYABTWZZEFCGBA-GDJIYFAZSA-N -1 3 630.532 5.512 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000101277729 554704283 /nfs/dbraw/zinc/70/42/83/554704283.db2.gz RLGDCJMKYZHUEJ-OTQMSCLFSA-N -1 3 558.656 5.867 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000101294263 554711258 /nfs/dbraw/zinc/71/12/58/554711258.db2.gz IYUDZHPKSBRVPZ-XTUFCYCQSA-N -1 3 568.651 6.210 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000101310299 554717577 /nfs/dbraw/zinc/71/75/77/554717577.db2.gz UYDCIPAVGVGJBP-YZUJGMDRSA-N -1 3 612.704 6.608 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1cc(Br)ccc1O ZINC000102047908 554870446 /nfs/dbraw/zinc/87/04/46/554870446.db2.gz IZUGUTBOFWNZAF-FPTDNZKUSA-N -1 3 534.435 5.653 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1cccc(Oc2ccccc2)c1 ZINC000102051008 554871171 /nfs/dbraw/zinc/87/11/71/554871171.db2.gz KNOAWJIWHZDSKF-KMRXNPHXSA-N -1 3 531.637 6.978 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(Br)ccc2[O-])cc1OC ZINC000102051848 554871470 /nfs/dbraw/zinc/87/14/70/554871470.db2.gz GITFAFDJDMMGTP-XBBWARJSSA-N -1 3 586.486 6.624 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2cc(OC)c(OC)cc2OC)cc1OC ZINC000102052827 554871888 /nfs/dbraw/zinc/87/18/88/554871888.db2.gz CXIRZCIMYFGSCI-SLQAJWMNSA-N -1 3 583.641 5.167 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000102076824 554875103 /nfs/dbraw/zinc/87/51/03/554875103.db2.gz VLQNBEZUFZVMMW-TXTDGAROSA-N -1 3 570.667 6.427 50 30 KKEAHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C(/c1ccc(N(CC)CC)cc1)N1CCOCC1 ZINC000102313245 554910285 /nfs/dbraw/zinc/91/02/85/554910285.db2.gz YWUBMCGGEDCDNG-MVJHLKBCSA-N -1 3 564.881 6.927 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102497394 554941312 /nfs/dbraw/zinc/94/13/12/554941312.db2.gz FXTVAIITJVUOSZ-NPJIAGGLSA-N -1 3 560.628 5.656 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102504760 554944318 /nfs/dbraw/zinc/94/43/18/554944318.db2.gz KGVPGJOWSHCUQJ-UVDRRRQGSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102504760 554944319 /nfs/dbraw/zinc/94/43/19/554944319.db2.gz KGVPGJOWSHCUQJ-UVDRRRQGSA-N -1 3 500.576 5.557 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102518281 554949060 /nfs/dbraw/zinc/94/90/60/554949060.db2.gz WMECLYJRJRADKA-KQAPWQHSSA-N -1 3 514.603 5.947 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102521938 554949936 /nfs/dbraw/zinc/94/99/36/554949936.db2.gz HBGXJAWSYCVSOE-XXASTYAFSA-N -1 3 540.685 7.236 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102521938 554949939 /nfs/dbraw/zinc/94/99/39/554949939.db2.gz HBGXJAWSYCVSOE-XXASTYAFSA-N -1 3 540.685 7.236 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000102523580 554950202 /nfs/dbraw/zinc/95/02/02/554950202.db2.gz MJDPZKASLFYYPY-SBXHHDGASA-N -1 3 500.576 5.638 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102525738 554951888 /nfs/dbraw/zinc/95/18/88/554951888.db2.gz UDXHKGCNAFOZTK-COUQNMRISA-N -1 3 504.995 6.201 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102542560 554957882 /nfs/dbraw/zinc/95/78/82/554957882.db2.gz WJGPUHIIRWHQDX-NXLSWJSLSA-N -1 3 516.594 6.368 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102544417 554958448 /nfs/dbraw/zinc/95/84/48/554958448.db2.gz BYCWRRVLRIZZRV-CJJGVWJISA-N -1 3 544.629 5.955 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102547203 554959598 /nfs/dbraw/zinc/95/95/98/554959598.db2.gz OBHNMASXCXGJEN-IUKMQXEJSA-N -1 3 528.586 5.401 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 ZINC000102548419 554960240 /nfs/dbraw/zinc/96/02/40/554960240.db2.gz BTXSXCSASFVQMM-CGKJMNDRSA-N -1 3 528.586 5.350 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102548106 554960267 /nfs/dbraw/zinc/96/02/67/554960267.db2.gz BRTFTJCTAMQURM-YENBHRBSSA-N -1 3 568.695 7.042 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102549668 554961151 /nfs/dbraw/zinc/96/11/51/554961151.db2.gz HUARNRXXQANURB-DHJMZRGKSA-N -1 3 558.612 5.328 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102557536 554965230 /nfs/dbraw/zinc/96/52/30/554965230.db2.gz UQZUJGLXYBHBSH-NSOCNUKWSA-N -1 3 540.641 6.343 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102559685 554967091 /nfs/dbraw/zinc/96/70/91/554967091.db2.gz PUMJZQMHRNTNPD-NPJIAGGLSA-N -1 3 528.586 5.401 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102650910 554995633 /nfs/dbraw/zinc/99/56/33/554995633.db2.gz DWXADWUZUJCYGA-HIAXOSCDSA-N -1 3 540.641 6.262 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000102652870 554996792 /nfs/dbraw/zinc/99/67/92/554996792.db2.gz LRFZTOTWTQMKBZ-RGKNCCAESA-N -1 3 556.640 5.967 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000102652872 554996865 /nfs/dbraw/zinc/99/68/65/554996865.db2.gz LRFZTOTWTQMKBZ-RXVNBYBTSA-N -1 3 556.640 5.967 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102655456 554998274 /nfs/dbraw/zinc/99/82/74/554998274.db2.gz HEBCWFCQRZLVNH-VMFRQMAUSA-N -1 3 554.668 6.733 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102655754 554998752 /nfs/dbraw/zinc/99/87/52/554998752.db2.gz FRCSDTSAPPYJJD-HWTUVFLMSA-N -1 3 584.694 6.824 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102656065 554999068 /nfs/dbraw/zinc/99/90/68/554999068.db2.gz KPTNLZOWTILMRI-NNZNMFTDSA-N -1 3 612.748 7.522 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000102656168 554999123 /nfs/dbraw/zinc/99/91/23/554999123.db2.gz HAHPEXHKRBPKDI-LOTNQUKISA-N -1 3 628.747 7.222 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102679302 555005078 /nfs/dbraw/zinc/00/50/78/555005078.db2.gz PHIBLTKXJSFJQB-SSELITHESA-N -1 3 542.613 5.653 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000102690611 555008202 /nfs/dbraw/zinc/00/82/02/555008202.db2.gz KZLZXLWRGFRTRH-ZZIWUOEGSA-N -1 3 529.574 5.765 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102694750 555009698 /nfs/dbraw/zinc/00/96/98/555009698.db2.gz GOXAHPOBMJHFLU-AYWGPLOBSA-N -1 3 500.576 5.502 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102711432 555016774 /nfs/dbraw/zinc/01/67/74/555016774.db2.gz ADDSRAUTBOAJBD-KQAPWQHSSA-N -1 3 514.603 5.947 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000102714014 555017888 /nfs/dbraw/zinc/01/78/88/555017888.db2.gz NMGMGQITZAPGPR-JBCNATCCSA-N -1 3 520.607 5.171 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000102716531 555018875 /nfs/dbraw/zinc/01/88/75/555018875.db2.gz FUPCCEPYHLPQNJ-CJJGVWJISA-N -1 3 528.630 6.282 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000102716616 555018972 /nfs/dbraw/zinc/01/89/72/555018972.db2.gz FYPDQXKAIRRFSC-NPJIAGGLSA-N -1 3 514.603 5.892 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000102723590 555021082 /nfs/dbraw/zinc/02/10/82/555021082.db2.gz IMSAIIGGCTVUKQ-CZNAVJSXSA-N -1 3 512.631 6.582 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102725480 555021217 /nfs/dbraw/zinc/02/12/17/555021217.db2.gz CFRMZSFTHAZPTR-NPJIAGGLSA-N -1 3 544.629 5.901 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cccc(Br)c3)sc2c1 ZINC000102733068 555024355 /nfs/dbraw/zinc/02/43/55/555024355.db2.gz SZIBHDYGKLMGDO-AYWGPLOBSA-N -1 3 533.447 6.556 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102735454 555025488 /nfs/dbraw/zinc/02/54/88/555025488.db2.gz FRAWSLHRNZFFGO-WRPQUVRJSA-N -1 3 516.619 5.727 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(Oc4ccccc4)c3)nc2c(C)c1 ZINC000102735574 555025874 /nfs/dbraw/zinc/02/58/74/555025874.db2.gz NZKYDUXURDSEDY-KODPQLEOSA-N -1 3 588.685 7.655 50 30 KKEAHM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770872 555058638 /nfs/dbraw/zinc/05/86/38/555058638.db2.gz CRLYBMABKQPXFA-RFAFYKRUSA-N -1 3 542.632 6.683 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000102771380 555060334 /nfs/dbraw/zinc/06/03/34/555060334.db2.gz YEDFYLXKLLYYHG-NIOKHIIOSA-N -1 3 512.587 5.568 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000102771380 555060337 /nfs/dbraw/zinc/06/03/37/555060337.db2.gz YEDFYLXKLLYYHG-NIOKHIIOSA-N -1 3 512.587 5.568 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102857249 555088631 /nfs/dbraw/zinc/08/86/31/555088631.db2.gz GYAGDXOPGFNCFG-ZZIWUOEGSA-N -1 3 529.574 5.846 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102863469 555093265 /nfs/dbraw/zinc/09/32/65/555093265.db2.gz SOSPRUFBTPXKPF-QKJBWNOYSA-N -1 3 530.602 5.565 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)cc1Cl ZINC000102864019 555093870 /nfs/dbraw/zinc/09/38/70/555093870.db2.gz VLDLJAXXDIQCHU-MOBKVPTQSA-N -1 3 527.802 5.518 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102867046 555096426 /nfs/dbraw/zinc/09/64/26/555096426.db2.gz FOPJYARJLDLORN-XKNZNLGKSA-N -1 3 570.667 6.352 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1OC ZINC000102867984 555097503 /nfs/dbraw/zinc/09/75/03/555097503.db2.gz SSGCWRQENYDSHZ-ONQGDUAMSA-N -1 3 558.656 6.291 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102869025 555098266 /nfs/dbraw/zinc/09/82/66/555098266.db2.gz XLAUWZKVJTVGLL-WBMUNJTESA-N -1 3 512.587 5.563 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102869294 555098899 /nfs/dbraw/zinc/09/88/99/555098899.db2.gz XRVNUZRLASPJSR-LAOGWUEASA-N -1 3 524.642 6.425 50 30 KKEAHM CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102869294 555098900 /nfs/dbraw/zinc/09/89/00/555098900.db2.gz XRVNUZRLASPJSR-LAOGWUEASA-N -1 3 524.642 6.425 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102870843 555101232 /nfs/dbraw/zinc/10/12/32/555101232.db2.gz XVJHRXTXENMZIX-CZNAVJSXSA-N -1 3 544.629 5.901 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102873190 555103683 /nfs/dbraw/zinc/10/36/83/555103683.db2.gz UWAYDYSDEJVZPD-NPJIAGGLSA-N -1 3 514.603 6.028 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(F)c2)cc1 ZINC000102875288 555105259 /nfs/dbraw/zinc/10/52/59/555105259.db2.gz RMGBZGVXBMBSAP-UVDRRRQGSA-N -1 3 502.567 6.077 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102877785 555107249 /nfs/dbraw/zinc/10/72/49/555107249.db2.gz IJIXAZOAGVFCFS-ZZIWUOEGSA-N -1 3 530.602 5.565 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000102879260 555108379 /nfs/dbraw/zinc/10/83/79/555108379.db2.gz DRXSYDZZWHZNJO-TXTDGAROSA-N -1 3 533.068 5.991 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102879152 555108498 /nfs/dbraw/zinc/10/84/98/555108498.db2.gz UZRZPSNADCAVDI-CSFOGAFKSA-N -1 3 541.772 6.127 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@H](c2ccc(Cl)cc2)C1=C([O-])C=Cc1ccccc1 ZINC000102879152 555108500 /nfs/dbraw/zinc/10/85/00/555108500.db2.gz UZRZPSNADCAVDI-CSFOGAFKSA-N -1 3 541.772 6.127 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102880089 555108927 /nfs/dbraw/zinc/10/89/27/555108927.db2.gz DGXSRIKPSQTSPI-UVDRRRQGSA-N -1 3 519.022 6.592 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102880444 555109347 /nfs/dbraw/zinc/10/93/47/555109347.db2.gz IDDWEIBADOMXLZ-IUKMQXEJSA-N -1 3 533.496 6.100 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Br)cc1 ZINC000102882365 555110718 /nfs/dbraw/zinc/11/07/18/555110718.db2.gz KFKNSIWDWJZLHF-IUKMQXEJSA-N -1 3 543.502 5.556 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2F)cc1 ZINC000102883429 555111670 /nfs/dbraw/zinc/11/16/70/555111670.db2.gz LVJCTDZENIUTMC-ZZIWUOEGSA-N -1 3 502.567 6.077 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102883271 555111676 /nfs/dbraw/zinc/11/16/76/555111676.db2.gz CUURSCQXYYXXSP-HFEWCJDKSA-N -1 3 506.605 5.618 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000102884235 555112788 /nfs/dbraw/zinc/11/27/88/555112788.db2.gz AADVPSXFZKGIRT-MDLGLMBTSA-N -1 3 618.711 7.142 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000102884658 555113825 /nfs/dbraw/zinc/11/38/25/555113825.db2.gz SBUCTQDPQWJYEJ-YSJQHINGSA-N -1 3 604.684 6.834 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102884630 555113907 /nfs/dbraw/zinc/11/39/07/555113907.db2.gz NSPVVVDCIJVAGD-CJJGVWJISA-N -1 3 556.640 6.000 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102884817 555114597 /nfs/dbraw/zinc/11/45/97/555114597.db2.gz UQDIHFJFKMIMQQ-QJGFIUGVSA-N -1 3 568.695 7.123 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102886648 555117249 /nfs/dbraw/zinc/11/72/49/555117249.db2.gz BYFNZARDCCOXRA-SSELITHESA-N -1 3 542.613 5.653 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102887249 555118531 /nfs/dbraw/zinc/11/85/31/555118531.db2.gz RTHQXQUYQWGYDB-KVBNAJLESA-N -1 3 598.721 7.050 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102888076 555120883 /nfs/dbraw/zinc/12/08/83/555120883.db2.gz RULBUNOIEMKQIE-HAQIDCBSSA-N -1 3 528.586 5.263 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000102888241 555121134 /nfs/dbraw/zinc/12/11/34/555121134.db2.gz RJMHYKFXRBVHFH-UZGIXAGNSA-N -1 3 598.721 7.214 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000102888732 555122260 /nfs/dbraw/zinc/12/22/60/555122260.db2.gz YRQQHAVJLJHLBP-WBMUNJTESA-N -1 3 546.645 5.783 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102888953 555122840 /nfs/dbraw/zinc/12/28/40/555122840.db2.gz CHQCVWBAMOCWKO-HWTUVFLMSA-N -1 3 584.694 6.824 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889053 555122902 /nfs/dbraw/zinc/12/29/02/555122902.db2.gz QTAVQNLQKPLJCM-SXFMABAMSA-N -1 3 526.614 5.871 50 30 KKEAHM COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889053 555122906 /nfs/dbraw/zinc/12/29/06/555122906.db2.gz QTAVQNLQKPLJCM-SXFMABAMSA-N -1 3 526.614 5.871 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccs3)nc2c(C)c1 ZINC000102889014 555122924 /nfs/dbraw/zinc/12/29/24/555122924.db2.gz PZVOQGWTYHJBHZ-IAMBOQNYSA-N -1 3 504.589 5.372 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102889426 555123553 /nfs/dbraw/zinc/12/35/53/555123553.db2.gz LVIPKUBSJPBSMR-PZOWILBQSA-N -1 3 570.667 6.270 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102889602 555124237 /nfs/dbraw/zinc/12/42/37/555124237.db2.gz YSCCBJNWBAECHX-XXASTYAFSA-N -1 3 558.656 6.264 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102890160 555125237 /nfs/dbraw/zinc/12/52/37/555125237.db2.gz HNWRCUJOIKYFRQ-IUKMQXEJSA-N -1 3 528.586 5.265 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102891484 555127407 /nfs/dbraw/zinc/12/74/07/555127407.db2.gz FYKAOPJNFUYTGC-SOIUSXPSSA-N -1 3 546.645 5.701 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102891540 555127481 /nfs/dbraw/zinc/12/74/81/555127481.db2.gz PMPDUNJRHKAXAB-RGKNCCAESA-N -1 3 556.640 5.880 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102891721 555127701 /nfs/dbraw/zinc/12/77/01/555127701.db2.gz ZPMZTXJZJBEZDK-XVTRYDTASA-N -1 3 526.614 5.953 50 30 KKEAHM CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102891721 555127705 /nfs/dbraw/zinc/12/77/05/555127705.db2.gz ZPMZTXJZJBEZDK-XVTRYDTASA-N -1 3 526.614 5.953 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102891731 555127882 /nfs/dbraw/zinc/12/78/82/555127882.db2.gz YHHAVVYFFXVISJ-RXDXAXPSSA-N -1 3 540.641 6.434 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102891731 555127883 /nfs/dbraw/zinc/12/78/83/555127883.db2.gz YHHAVVYFFXVISJ-RXDXAXPSSA-N -1 3 540.641 6.434 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102893209 555130222 /nfs/dbraw/zinc/13/02/22/555130222.db2.gz HJVCROFSPPPJOS-SMLVDECESA-N -1 3 582.722 7.432 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102894272 555132309 /nfs/dbraw/zinc/13/23/09/555132309.db2.gz ZAAPLIVPEWJEMQ-IKZPYDRGSA-N -1 3 540.641 6.378 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102895308 555134033 /nfs/dbraw/zinc/13/40/33/555134033.db2.gz OJPSBTBQVLNYDP-LHKMDIPOSA-N -1 3 584.694 6.742 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCC)c3)sc2c1 ZINC000102896377 555136355 /nfs/dbraw/zinc/13/63/55/555136355.db2.gz GDMNMSWSHAUXTE-QBTYMPIYSA-N -1 3 556.640 6.043 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccccc2OC)cc1 ZINC000102897335 555137586 /nfs/dbraw/zinc/13/75/86/555137586.db2.gz TYECLEMJVXTJNA-IUKMQXEJSA-N -1 3 514.603 5.892 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCCC(C)C ZINC000102899740 555139487 /nfs/dbraw/zinc/13/94/87/555139487.db2.gz BNINGGZXPYQADM-YSJQHINGSA-N -1 3 628.747 7.078 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102924982 555149101 /nfs/dbraw/zinc/14/91/01/555149101.db2.gz BHPQNPNCKYRKSR-QKJBWNOYSA-N -1 3 531.077 7.490 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102924982 555149105 /nfs/dbraw/zinc/14/91/05/555149105.db2.gz BHPQNPNCKYRKSR-QKJBWNOYSA-N -1 3 531.077 7.490 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102925048 555149443 /nfs/dbraw/zinc/14/94/43/555149443.db2.gz JRLQBPCKLQQCMT-IUKMQXEJSA-N -1 3 530.602 5.647 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102926505 555150873 /nfs/dbraw/zinc/15/08/73/555150873.db2.gz YGLJFLIIEKVIFS-MOBKVPTQSA-N -1 3 511.043 6.346 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102932257 555159698 /nfs/dbraw/zinc/15/96/98/555159698.db2.gz XBZMUIANVFUWFA-SBXHHDGASA-N -1 3 516.575 5.339 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102932260 555159741 /nfs/dbraw/zinc/15/97/41/555159741.db2.gz XBZMUIANVFUWFA-NXLSWJSLSA-N -1 3 516.575 5.339 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102932302 555159964 /nfs/dbraw/zinc/15/99/64/555159964.db2.gz GDVDRSQIIFUXEG-CZNAVJSXSA-N -1 3 526.658 6.927 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102932302 555159967 /nfs/dbraw/zinc/15/99/67/555159967.db2.gz GDVDRSQIIFUXEG-CZNAVJSXSA-N -1 3 526.658 6.927 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102933072 555160271 /nfs/dbraw/zinc/16/02/71/555160271.db2.gz IDEIHBHWHSZIJY-TXTDGAROSA-N -1 3 567.513 6.644 50 30 KKEAHM CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000222470141 571362735 /nfs/dbraw/zinc/36/27/35/571362735.db2.gz VULGWCJDPOCGAQ-AZCYMXHYSA-N -1 3 568.066 5.537 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(CC)cc2)nc1C ZINC000103928959 571370058 /nfs/dbraw/zinc/37/00/58/571370058.db2.gz RMZRFDQJIOKANX-HOGKFDNTSA-N -1 3 520.607 5.134 50 30 KKEAHM [O-]c1ccc(Br)cc1/C=N/c1ccc(C2(c3ccc(/N=C/c4cc(Br)ccc4O)cc3)c3ccccc3-c3ccccc32)cc1 ZINC000150343695 571459079 /nfs/dbraw/zinc/45/90/79/571459079.db2.gz GMHBZDUPIHUGTI-OHTZCZJBSA-N -1 3 714.457 10.487 50 30 KKEAHM NS(=O)(=O)c1ccc(CCn2cc(/C=N/OCc3ccc(Cl)cc3Cl)c([O-])c(Cc3c(F)cccc3Cl)c2=O)cc1 ZINC000150346901 571460775 /nfs/dbraw/zinc/46/07/75/571460775.db2.gz YSHSJEHVEXJTPD-HBHSWBPBSA-N -1 3 638.932 5.685 50 30 KKEAHM N#Cc1c([N-]C(=S)NC(=O)c2ccccc2)sc2c1C[C@H](c1ccc(Br)cc1)S[C@H]2c1ccc(Br)cc1 ZINC000150382464 571467190 /nfs/dbraw/zinc/46/71/90/571467190.db2.gz FOEHBYHVSZHDSR-RPWUZVMVSA-N -1 3 669.489 8.392 50 30 KKEAHM Cc1ccc(S(=O)(=O)[N-][C@@]2(Nc3ccc(Br)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1 ZINC000150396765 571476721 /nfs/dbraw/zinc/47/67/21/571476721.db2.gz KTRDFSBJTBCQAG-SFHVURJKSA-N -1 3 642.013 6.464 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000150409764 571482135 /nfs/dbraw/zinc/48/21/35/571482135.db2.gz AOELLSRNDQRGSZ-DFXYEROKSA-N -1 3 634.523 6.156 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000150435813 571495876 /nfs/dbraw/zinc/49/58/76/571495876.db2.gz ABNUZXPLZCMGGZ-KFLIVHAJSA-N -1 3 634.710 6.980 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1 ZINC000150435696 571495886 /nfs/dbraw/zinc/49/58/86/571495886.db2.gz CVRCQYXBOWAUFY-WPKYSNMOSA-N -1 3 662.764 7.622 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150509433 571519706 /nfs/dbraw/zinc/51/97/06/571519706.db2.gz OVYADSCBGFDTPC-WRONEBCDSA-N -1 3 644.559 5.900 50 30 KKEAHM Cn1c([N-]C(=O)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)nc2ccccc21 ZINC000150553343 571520978 /nfs/dbraw/zinc/52/09/78/571520978.db2.gz HXRUUQLDAKKLKH-ZYHUDNBSSA-N -1 3 625.235 6.384 50 30 KKEAHM O=C(Nc1ccc(Br)cc1C(=O)c1ccc(Cl)cc1)c1[n-]cnc1C(=O)N1CCCCC1 ZINC000328597240 572146185 /nfs/dbraw/zinc/14/61/85/572146185.db2.gz GENULKIYDAPTJP-UHFFFAOYSA-N -1 3 515.795 5.319 50 30 KKEAHM O=C(Nc1ccc(Br)cc1C(=O)c1ccc(Cl)cc1)c1nc[n-]c1C(=O)N1CCCCC1 ZINC000328597240 572146188 /nfs/dbraw/zinc/14/61/88/572146188.db2.gz GENULKIYDAPTJP-UHFFFAOYSA-N -1 3 515.795 5.319 50 30 KKEAHM CCCCCCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000227068426 572149124 /nfs/dbraw/zinc/14/91/24/572149124.db2.gz JKDKXOHPUDDMIF-ZGIBFIJWSA-N -1 3 567.513 7.784 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(Cl)c1[O-] ZINC000229948809 572172999 /nfs/dbraw/zinc/17/29/99/572172999.db2.gz OMEPAFNYWRWEQK-UBUJSBSDSA-N -1 3 556.030 5.667 50 30 KKEAHM COc1cc(Br)cc(C=Nc2ccc3oc(-c4cc(Br)cc(Br)c4)nc3c2)c1[O-] ZINC000252600745 572267385 /nfs/dbraw/zinc/26/73/85/572267385.db2.gz DTYNSEHGLBJHJT-UHFFFAOYSA-N -1 3 581.058 7.247 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NCc2cc(Br)cc(Br)c2OC)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000252626598 572270580 /nfs/dbraw/zinc/27/05/80/572270580.db2.gz RBVJSJNQVRDWNH-UHFFFAOYSA-N -1 3 650.376 6.910 50 30 KKEAHM COc1cc(-c2nc3ccccn3c2N=Cc2cc(I)cc(I)c2OC)ccc1[O-] ZINC000252628939 572271043 /nfs/dbraw/zinc/27/10/43/572271043.db2.gz TVEVZFROUQSUDU-UHFFFAOYSA-N -1 3 625.204 5.684 50 30 KKEAHM COc1ccc(-c2nc3cc(C)ccc3o2)cc1N=Cc1c([O-])c(OC)cc(Br)c1Br ZINC000252637288 572272005 /nfs/dbraw/zinc/27/20/05/572272005.db2.gz XRJUFEFORZVHMC-UHFFFAOYSA-N -1 3 546.215 6.802 50 30 KKEAHM COc1cc(Br)c(Br)c(C=Nc2ccc(-c3nc4cc(C)ccc4o3)cc2C)c1[O-] ZINC000252637673 572272129 /nfs/dbraw/zinc/27/21/29/572272129.db2.gz XVSOTSDFPFJYQS-UHFFFAOYSA-N -1 3 530.216 7.101 50 30 KKEAHM Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(N=Cc3cc(I)ccc3[O-])cc2s1 ZINC000252642054 572272361 /nfs/dbraw/zinc/27/23/61/572272361.db2.gz ZJFMLVKHVRQAQF-UHFFFAOYSA-N -1 3 593.899 7.050 50 30 KKEAHM O=C(Nc1ccccc1)C(=O)Nc1c(Cl)ncnc1Nc1ccc(N=Cc2ccc3ccccc3c2[O-])cc1 ZINC000252678576 572281276 /nfs/dbraw/zinc/28/12/76/572281276.db2.gz FOWILFMXNSMDRK-UHFFFAOYSA-N -1 3 536.979 6.060 50 30 KKEAHM O=C(CON=Cc1cc(Br)ccc1[O-])N(Cc1ccccc1)[C@@H](Cc1ccccc1)c1ccc(F)cc1 ZINC000254550487 1072863207 /nfs/dbraw/zinc/86/32/07/1072863207.db2.gz QNDSRYMTYBBPJY-NDEPHWFRSA-N -1 3 561.451 6.657 50 30 KKEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000648976 551510406 /nfs/dbraw/zinc/51/04/06/551510406.db2.gz MMDHJBFILVAKNA-IVCQMTBJSA-N -1 3 572.452 5.105 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000000666946 551517948 /nfs/dbraw/zinc/51/79/48/551517948.db2.gz OFLICNMJLQEELX-NSYGIPOTSA-N -1 3 574.899 6.378 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1nn3c(nc(-c4ccco4)cc3C(F)(F)F)c1Br)CCCC2 ZINC000000707201 551531699 /nfs/dbraw/zinc/53/16/99/551531699.db2.gz HAETZYHCPLXLQS-UHFFFAOYSA-N -1 3 536.333 5.835 50 30 KKEAHM COc1ccc(CCNC(=O)CSc2nc3ccc(/N=C/c4ccccc4[O-])cc3s2)cc1OC ZINC000000714064 551533844 /nfs/dbraw/zinc/53/38/44/551533844.db2.gz RGNFNRJKRDZZOY-RWPZCVJISA-N -1 3 507.637 5.221 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1 ZINC000000719239 551535731 /nfs/dbraw/zinc/53/57/31/551535731.db2.gz HDKHDEPVLFBTBT-QHCPKHFHSA-N -1 3 508.368 5.558 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1 ZINC000000719240 551535740 /nfs/dbraw/zinc/53/57/40/551535740.db2.gz HDKHDEPVLFBTBT-HSZRJFAPSA-N -1 3 508.368 5.558 50 30 KKEAHM CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Cl)c([O-])c(OC)c2)cc1OC ZINC000000729502 551539463 /nfs/dbraw/zinc/53/94/63/551539463.db2.gz HYGLBOITTUWDHO-HPGBDJQBSA-N -1 3 521.013 6.441 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(CC)cc2)nc1C ZINC000000730384 551539691 /nfs/dbraw/zinc/53/96/91/551539691.db2.gz IDMQLKSQZOHMBW-QFIPXVFZSA-N -1 3 520.607 5.291 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000000861313 551551343 /nfs/dbraw/zinc/55/13/43/551551343.db2.gz KHQUNXVLPVWIQM-SMSORMJASA-N -1 3 574.073 6.210 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001450341 551675186 /nfs/dbraw/zinc/67/51/86/551675186.db2.gz NGTLVAREBNSXTK-AREMUKBSSA-N -1 3 574.655 6.066 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000001450353 551675284 /nfs/dbraw/zinc/67/52/84/551675284.db2.gz QWXSRWHHAJMJSY-RUZDIDTESA-N -1 3 530.602 5.722 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000001450550 551675630 /nfs/dbraw/zinc/67/56/30/551675630.db2.gz OVEAHTVZWIYANL-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000001450550 551675632 /nfs/dbraw/zinc/67/56/32/551675632.db2.gz OVEAHTVZWIYANL-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3ccccc3OC)sc2c1 ZINC000001451985 551676401 /nfs/dbraw/zinc/67/64/01/551676401.db2.gz JCCUGDCWQJOWOU-XMMPIXPASA-N -1 3 516.575 5.413 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000001479893 551681165 /nfs/dbraw/zinc/68/11/65/551681165.db2.gz OSQZCSPSGZANNQ-DEOSSOPVSA-N -1 3 530.602 5.722 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000001482276 551682726 /nfs/dbraw/zinc/68/27/26/551682726.db2.gz GHZMFQUZEWEPBD-RUZDIDTESA-N -1 3 530.602 5.804 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1[O-] ZINC000001860883 551717163 /nfs/dbraw/zinc/71/71/63/551717163.db2.gz DZCAOCFMVBVFFG-VULFUBBASA-N -1 3 563.246 5.232 50 30 KKEAHM [O-]c1ccc2ccccc2c1/C=N/c1ccc(/C=C/c2ccc(/N=C/c3c(O)ccc4ccccc43)cc2)cc1 ZINC000001954858 551735594 /nfs/dbraw/zinc/73/55/94/551735594.db2.gz MSCIHJPWXACPED-VRTPRIGKSA-N -1 3 518.616 9.076 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4cccc(OC)c4)nc3c2)c1[O-] ZINC000001955131 551735749 /nfs/dbraw/zinc/73/57/49/551735749.db2.gz YYXXXIPQRYFBIA-RPPGKUMJSA-N -1 3 546.215 6.883 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccccc4C)nc3c2)c1[O-] ZINC000001955124 551735761 /nfs/dbraw/zinc/73/57/61/551735761.db2.gz SRQKMJDNOIQPSZ-RPPGKUMJSA-N -1 3 530.216 7.183 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1[O-] ZINC000001955140 551735801 /nfs/dbraw/zinc/73/58/01/551735801.db2.gz AFJFLBUTAWDTKS-IPPBACCNSA-N -1 3 566.249 8.028 50 30 KKEAHM CCOc1cc(/C=C2\S/C(=N\c3ccccc3CC)N(c3ccccc3CC)C2=O)cc(Br)c1[O-] ZINC000002095670 551761459 /nfs/dbraw/zinc/76/14/59/551761459.db2.gz LVPJLHKLJXXLPH-SDOFRJHVSA-N -1 3 551.506 7.487 50 30 KKEAHM Cc1ccc(N2C(=O)[C@@]([N-]S(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C ZINC000002396940 552110415 /nfs/dbraw/zinc/11/04/15/552110415.db2.gz JSJIMCUCGVGADR-XMMPIXPASA-N -1 3 540.991 5.226 50 30 KKEAHM Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NC(=S)[N-]c3sc4c(c3C#N)CCCCC4)cc12 ZINC000002726759 552167126 /nfs/dbraw/zinc/16/71/26/552167126.db2.gz LGBKCWRLELXXBT-UHFFFAOYSA-N -1 3 512.704 6.635 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5ccccc5)cc4C(F)(F)F)c3Cl)sc2C1 ZINC000002729017 552167793 /nfs/dbraw/zinc/16/77/93/552167793.db2.gz LRGWZAAHTHDPGF-HNNXBMFYSA-N -1 3 558.029 7.405 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5ccccc5)cc4C(F)(F)F)c3Cl)sc2C1 ZINC000002729018 552167829 /nfs/dbraw/zinc/16/78/29/552167829.db2.gz LRGWZAAHTHDPGF-OAHLLOKOSA-N -1 3 558.029 7.405 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n1)CCCC2 ZINC000002739925 552171580 /nfs/dbraw/zinc/17/15/80/552171580.db2.gz PKPXKBGUFNWZPE-UHFFFAOYSA-N -1 3 546.372 6.242 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002771914 552184957 /nfs/dbraw/zinc/18/49/57/552184957.db2.gz WMLBLQLKRWQXID-CRICUBBOSA-N -1 3 590.898 5.758 50 30 KKEAHM CC(C)COc1cccc(-c2cc(C(=O)NC(=S)[N-]c3sc4c(c3C#N)CCCCC4)c3ccccc3n2)c1 ZINC000002777107 552187783 /nfs/dbraw/zinc/18/77/83/552187783.db2.gz AQRIBSLWHKVYPI-UHFFFAOYSA-N -1 3 554.741 7.265 50 30 KKEAHM C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OCC)c2)nnc1-c1cc(Br)ccc1[O-] ZINC000002852589 552201379 /nfs/dbraw/zinc/20/13/79/552201379.db2.gz WERCDJORZIMNEW-UHFFFAOYSA-N -1 3 551.850 5.160 50 30 KKEAHM [O-]c1ccc(I)cc1/C=N/c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 ZINC000003049849 552277096 /nfs/dbraw/zinc/27/70/96/552277096.db2.gz VUCVBMPJLDJAKU-YSURURNPSA-N -1 3 509.130 6.862 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1[O-] ZINC000003066627 552285067 /nfs/dbraw/zinc/28/50/67/552285067.db2.gz MFUTUFIWLFBDAV-JQAMDZJQSA-N -1 3 571.052 7.791 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)c1[O-] ZINC000003113603 552290185 /nfs/dbraw/zinc/29/01/85/552290185.db2.gz JTPXCOGXJUHPSB-JQAMDZJQSA-N -1 3 571.052 7.791 50 30 KKEAHM Cc1ccc(N[C@@]2([N-]S(=O)(=O)c3ccc(C)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1 ZINC000003123245 552291162 /nfs/dbraw/zinc/29/11/62/552291162.db2.gz YZANZYXHMAVSSD-LJQANCHMSA-N -1 3 577.144 6.010 50 30 KKEAHM CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)c1[O-] ZINC000003139248 552294253 /nfs/dbraw/zinc/29/42/53/552294253.db2.gz HGCWIEYIXJHKOZ-BRJLIKDPSA-N -1 3 563.189 6.717 50 30 KKEAHM COc1ccc(-c2oc(NC(=O)CSc3nnc([N-]c4ccccc4F)s3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000003292861 552341280 /nfs/dbraw/zinc/34/12/80/552341280.db2.gz INKHWPUJDXJXDF-UHFFFAOYSA-N -1 3 587.658 6.967 50 30 KKEAHM COC(=O)[C@@]([N-]c1cccc(C(F)(F)F)c1)(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F ZINC000003619701 552393220 /nfs/dbraw/zinc/39/32/20/552393220.db2.gz XAALKDJGTUUBOG-MRXNPFEDSA-N -1 3 519.320 5.269 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CC[C@@H](C)C5)cc3n2)cc1OC ZINC000003629447 552396335 /nfs/dbraw/zinc/39/63/35/552396335.db2.gz IGGSYVAGSDWVPC-CYBMUJFWSA-N -1 3 541.555 5.743 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CC[C@@H](C(C)(C)C)C5)cc3n2)cc1OC ZINC000003629451 552396359 /nfs/dbraw/zinc/39/63/59/552396359.db2.gz FFOYFNVKIILCBM-MRXNPFEDSA-N -1 3 583.636 6.769 50 30 KKEAHM CC(=O)c1ccc(NC(=O)CSc2nc3ccc(N=Cc4c([O-])ccc5ccccc54)cc3s2)cc1 ZINC000003663776 552408058 /nfs/dbraw/zinc/40/80/58/552408058.db2.gz KXSXKQIZHXHHPL-WKULSOCRSA-N -1 3 511.628 6.839 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NCc2ccc([N+](=O)[O-])cc2)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000003941613 552423481 /nfs/dbraw/zinc/42/34/81/552423481.db2.gz JQYSIZOFYKTGGO-KOEQRZSOSA-N -1 3 507.555 5.284 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000004067506 552432965 /nfs/dbraw/zinc/43/29/65/552432965.db2.gz QFFUMWYJDFGFQK-NPMXOYFQSA-N -1 3 546.845 5.741 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000004067816 552433211 /nfs/dbraw/zinc/43/32/11/552433211.db2.gz RKNJSWMVVBCSJN-AVRWGWEMSA-N -1 3 556.453 5.105 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000004112763 552438444 /nfs/dbraw/zinc/43/84/44/552438444.db2.gz WIYVQIUCFPXCLE-HMILPKGGSA-N -1 3 596.518 6.409 50 30 KKEAHM Cc1cc(C2(c3cc(C)c(O)c(Br)c3C(C)C)OS(=O)(=O)c3ccccc32)c(C(C)C)c(Br)c1[O-] ZINC000005224134 552495240 /nfs/dbraw/zinc/49/52/40/552495240.db2.gz CJBMVMMYECULNQ-UHFFFAOYSA-N -1 3 624.391 7.497 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)cc3C)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000005355279 552498573 /nfs/dbraw/zinc/49/85/73/552498573.db2.gz BYKXEOZUEXTFEF-XMMPIXPASA-N -1 3 562.688 6.416 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)cc3C)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000005355207 552498641 /nfs/dbraw/zinc/49/86/41/552498641.db2.gz YDKOQKYKPZFLPB-DEOSSOPVSA-N -1 3 548.661 6.242 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000005927755 552513027 /nfs/dbraw/zinc/51/30/27/552513027.db2.gz ZYMLTYHALVJJON-QHCPKHFHSA-N -1 3 534.634 5.852 50 30 KKEAHM Cc1ccc(Cl)cc1N=C1C=C([N-]S(=O)(=O)c2ccc(Br)cc2)c2ccccc2C1=O ZINC000006013528 552518747 /nfs/dbraw/zinc/51/87/47/552518747.db2.gz BIKIIKRVHAYSDV-SZXQPVLSSA-N -1 3 515.816 5.781 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3cc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000006075272 552527197 /nfs/dbraw/zinc/52/71/97/552527197.db2.gz RDDLGKKHOCSNCD-ZDUSSCGKSA-N -1 3 513.545 6.345 50 30 KKEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 ZINC000006094792 552534224 /nfs/dbraw/zinc/53/42/24/552534224.db2.gz AEKWZCPVNPQJTR-SANMLTNESA-N -1 3 520.614 5.459 50 30 KKEAHM CCCCCCOc1ccc(/C(CCCCC/C(=N/O)c2ccc(OCCCCCC)cc2)=N/[O-])cc1 ZINC000006471953 552591809 /nfs/dbraw/zinc/59/18/09/552591809.db2.gz FGPLZFKYAPGZHY-QTDLIUEZSA-N -1 3 510.719 8.612 50 30 KKEAHM CCCCCCOc1ccc(/C(CCCCC/C(=N/[O-])c2ccc(OCCCCCC)cc2)=N/O)cc1 ZINC000006471953 552591812 /nfs/dbraw/zinc/59/18/12/552591812.db2.gz FGPLZFKYAPGZHY-QTDLIUEZSA-N -1 3 510.719 8.612 50 30 KKEAHM COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)\S/C(=N\N=C\c3ccccc3[O-])N\2c2ccccc2)cc1 ZINC000008399207 553000586 /nfs/dbraw/zinc/00/05/86/553000586.db2.gz XZOJZFHJDSKDAC-CXHLGXNYSA-N -1 3 535.629 6.813 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(Br)cc3)sc2c1 ZINC000008441077 553039514 /nfs/dbraw/zinc/03/95/14/553039514.db2.gz ORGNVLGYHNNCQD-JOCHJYFZSA-N -1 3 519.420 6.404 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000008441675 553041417 /nfs/dbraw/zinc/04/14/17/553041417.db2.gz XICGWVPCPYKOII-HKBQPEDESA-N -1 3 602.668 7.721 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000008441670 553041446 /nfs/dbraw/zinc/04/14/46/553041446.db2.gz DEPFHUNJJWREGN-GDLZYMKVSA-N -1 3 582.678 7.567 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008441668 553041464 /nfs/dbraw/zinc/04/14/64/553041464.db2.gz MIEPYFPNYLZJMZ-SANMLTNESA-N -1 3 524.598 6.923 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@@H]3c3ccc(OCc4ccccc4)cc3)nc2c(C)c1 ZINC000008441713 553041871 /nfs/dbraw/zinc/04/18/71/553041871.db2.gz PZMXBACWMQICOX-HKBQPEDESA-N -1 3 586.669 8.021 50 30 KKEAHM C[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@@H](c3ccccc3)C[C@@H]4C(F)(F)F)sc2C1 ZINC000008455852 553074008 /nfs/dbraw/zinc/07/40/08/553074008.db2.gz XLYNOCUQHCNVHY-BJOOFOGMSA-N -1 3 519.980 6.507 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@@H](c3ccc(Br)cc3)C[C@@H]4C(F)(F)F)sc2C1 ZINC000008455900 553074354 /nfs/dbraw/zinc/07/43/54/553074354.db2.gz ZDLQNFCZVZXXHR-BOUXLOLZSA-N -1 3 640.957 8.296 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000008816756 553152096 /nfs/dbraw/zinc/15/20/96/553152096.db2.gz UMNFBHAMYHPTFO-OAQYLSRUSA-N -1 3 506.605 5.775 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2F)cc1C ZINC000008827730 553157020 /nfs/dbraw/zinc/15/70/20/553157020.db2.gz FIAGTFMLYRGFCU-DEOSSOPVSA-N -1 3 502.567 6.152 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008837210 553163812 /nfs/dbraw/zinc/16/38/12/553163812.db2.gz JGAKBAHFZIOUST-QHCPKHFHSA-N -1 3 504.995 6.358 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000008837908 553164739 /nfs/dbraw/zinc/16/47/39/553164739.db2.gz VAXIMGQSQCMREK-XMMPIXPASA-N -1 3 516.575 5.413 50 30 KKEAHM COc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(Cl)cc4)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872104 553172199 /nfs/dbraw/zinc/17/21/99/553172199.db2.gz VUMSSYQFPRKRNT-MWLSYYOVSA-N -1 3 556.970 6.635 50 30 KKEAHM Cc1cccc(Nc2nc(=NN=Cc3cc(I)cc(I)c3[O-])nc(N3CCC(C)CC3)[nH]2)c1C ZINC000008872978 553174582 /nfs/dbraw/zinc/17/45/82/553174582.db2.gz ZVTHMOWFQWEKTK-UVHMKAGCSA-N -1 3 683.336 5.829 50 30 KKEAHM COc1ccc(-c2cn(/N=C/c3ccc(Cl)cc3Cl)c([N-]C(=O)Nc3cccc(OC)c3)n2)cc1 ZINC000008873008 553174663 /nfs/dbraw/zinc/17/46/63/553174663.db2.gz VDUYRWAICLXECM-CCVNUDIWSA-N -1 3 510.381 6.400 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008894061 553177516 /nfs/dbraw/zinc/17/75/16/553177516.db2.gz UBEWZONMWZKHEN-QHCPKHFHSA-N -1 3 515.547 5.613 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008894198 553177534 /nfs/dbraw/zinc/17/75/34/553177534.db2.gz DNOBNBBQCVHVND-SANMLTNESA-N -1 3 512.631 6.774 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008894198 553177536 /nfs/dbraw/zinc/17/75/36/553177536.db2.gz DNOBNBBQCVHVND-SANMLTNESA-N -1 3 512.631 6.774 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008894159 553177542 /nfs/dbraw/zinc/17/75/42/553177542.db2.gz XFMSGMNWDGLOQM-RUZDIDTESA-N -1 3 517.050 7.418 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008896600 553178792 /nfs/dbraw/zinc/17/87/92/553178792.db2.gz CSVUHMVZSFLHKW-AREMUKBSSA-N -1 3 526.658 6.948 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008896600 553178795 /nfs/dbraw/zinc/17/87/95/553178795.db2.gz CSVUHMVZSFLHKW-AREMUKBSSA-N -1 3 526.658 6.948 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000008904087 553183255 /nfs/dbraw/zinc/18/32/55/553183255.db2.gz RRNQBDRFHUXFHU-HSZRJFAPSA-N -1 3 516.575 5.413 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000008905340 553183708 /nfs/dbraw/zinc/18/37/08/553183708.db2.gz ZOIOQNRUGJSLKE-JOCHJYFZSA-N -1 3 506.605 5.775 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000008914184 553185718 /nfs/dbraw/zinc/18/57/18/553185718.db2.gz XCESBQWECVJYBT-RUZDIDTESA-N -1 3 514.603 5.967 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC ZINC000008919879 553188897 /nfs/dbraw/zinc/18/88/97/553188897.db2.gz LGZNTVXRJLZVIO-HSZRJFAPSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2OC)cc1 ZINC000008919987 553188962 /nfs/dbraw/zinc/18/89/62/553188962.db2.gz BUBHWMVQZLNFRF-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2OC)cc1 ZINC000008919987 553188963 /nfs/dbraw/zinc/18/89/63/553188963.db2.gz BUBHWMVQZLNFRF-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000008973999 553195432 /nfs/dbraw/zinc/19/54/32/553195432.db2.gz PJRQZWCKKRWEAL-HSZRJFAPSA-N -1 3 504.995 6.358 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008973661 553195475 /nfs/dbraw/zinc/19/54/75/553195475.db2.gz QGKBCFKTGJLZLV-XMMPIXPASA-N -1 3 503.023 7.164 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009042724 553202641 /nfs/dbraw/zinc/20/26/41/553202641.db2.gz LVYZSLUXMZPBHW-HSZRJFAPSA-N -1 3 504.633 6.663 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009042527 553202669 /nfs/dbraw/zinc/20/26/69/553202669.db2.gz NYRIFOCMIYJKQT-VWLOTQADSA-N -1 3 512.631 6.775 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009042527 553202672 /nfs/dbraw/zinc/20/26/72/553202672.db2.gz NYRIFOCMIYJKQT-VWLOTQADSA-N -1 3 512.631 6.775 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000009044576 553203247 /nfs/dbraw/zinc/20/32/47/553203247.db2.gz LBJWOQXZOYMTNO-XMMPIXPASA-N -1 3 518.566 5.852 50 30 KKEAHM CC(C)CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000009124627 553213083 /nfs/dbraw/zinc/21/30/83/553213083.db2.gz IYVQHWRGNQWVKH-XDHUDOTRSA-N -1 3 504.608 5.674 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009185693 553217372 /nfs/dbraw/zinc/21/73/72/553217372.db2.gz UCBWVWKBSFADOJ-RUZDIDTESA-N -1 3 514.622 7.078 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000009185747 553217472 /nfs/dbraw/zinc/21/74/72/553217472.db2.gz XWKFMIBQEMJAAX-QHCPKHFHSA-N -1 3 504.995 6.358 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000009186745 553217791 /nfs/dbraw/zinc/21/77/91/553217791.db2.gz UDEMTDICGLMLOO-XMMPIXPASA-N -1 3 516.575 5.495 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000009243708 553226761 /nfs/dbraw/zinc/22/67/61/553226761.db2.gz BYTKEMAZOVDQJD-OSPHWJPCSA-N -1 3 504.608 5.818 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000009271175 553230520 /nfs/dbraw/zinc/23/05/20/553230520.db2.gz GWKOTAGBDGQJIZ-VWLOTQADSA-N -1 3 514.603 6.022 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000009271175 553230522 /nfs/dbraw/zinc/23/05/22/553230522.db2.gz GWKOTAGBDGQJIZ-VWLOTQADSA-N -1 3 514.603 6.022 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2OC)cc1 ZINC000009271409 553230638 /nfs/dbraw/zinc/23/06/38/553230638.db2.gz WMSWXAILMOKEEY-QHCPKHFHSA-N -1 3 502.548 5.105 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009271328 553230695 /nfs/dbraw/zinc/23/06/95/553230695.db2.gz DJVAUPUDFGCTKL-QFIPXVFZSA-N -1 3 504.633 6.447 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009275784 553232778 /nfs/dbraw/zinc/23/27/78/553232778.db2.gz IUJMTRCEGZFAOL-VWLOTQADSA-N -1 3 516.594 6.740 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009290922 553234481 /nfs/dbraw/zinc/23/44/81/553234481.db2.gz QHENEMAXFPOTIF-PUAOIOHZSA-N -1 3 512.587 5.720 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009333935 553242866 /nfs/dbraw/zinc/24/28/66/553242866.db2.gz GHJTXLSJIWJULK-DEOSSOPVSA-N -1 3 500.595 6.824 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009334189 553243071 /nfs/dbraw/zinc/24/30/71/553243071.db2.gz PTCJVSSUCZGKLJ-DEOSSOPVSA-N -1 3 516.619 6.677 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000009353429 553245589 /nfs/dbraw/zinc/24/55/89/553245589.db2.gz UXHOXXQULSTONX-QHCPKHFHSA-N -1 3 502.548 5.105 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000009356593 553246591 /nfs/dbraw/zinc/24/65/91/553246591.db2.gz GKIQEMGNPCDLAW-CPJLOUKISA-N -1 3 512.587 5.725 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000009356593 553246592 /nfs/dbraw/zinc/24/65/92/553246592.db2.gz GKIQEMGNPCDLAW-CPJLOUKISA-N -1 3 512.587 5.725 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009360409 553248455 /nfs/dbraw/zinc/24/84/55/553248455.db2.gz ADQQJGZKEYCQAD-LMKMVOKYSA-N -1 3 512.587 5.720 50 30 KKEAHM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009370660 553250064 /nfs/dbraw/zinc/25/00/64/553250064.db2.gz QQISIUOJKGJHGM-FLQJWANXSA-N -1 3 504.380 6.030 50 30 KKEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009370660 553250065 /nfs/dbraw/zinc/25/00/65/553250065.db2.gz QQISIUOJKGJHGM-FLQJWANXSA-N -1 3 504.380 6.030 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccs3)nc2c(C)c1 ZINC000009436660 553264624 /nfs/dbraw/zinc/26/46/24/553264624.db2.gz KLGNOJOPXSRGBO-JOCHJYFZSA-N -1 3 504.589 5.529 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000009460778 553266935 /nfs/dbraw/zinc/26/69/35/553266935.db2.gz FLARKAAZCBFKGI-ZHHPLPSFSA-N -1 3 505.442 5.544 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(O)c(OC)c2)c1 ZINC000009461043 553267140 /nfs/dbraw/zinc/26/71/40/553267140.db2.gz CQPGIXVSHSLFBK-HSZRJFAPSA-N -1 3 502.548 5.110 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000009497309 553274630 /nfs/dbraw/zinc/27/46/30/553274630.db2.gz YLQCOUZDJNVLCV-QFIPXVFZSA-N -1 3 517.464 5.170 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 ZINC000009510935 553276217 /nfs/dbraw/zinc/27/62/17/553276217.db2.gz NFCXIDHYKKJBGH-JBEBIEQOSA-N -1 3 514.559 5.117 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 ZINC000009510937 553276346 /nfs/dbraw/zinc/27/63/46/553276346.db2.gz NFCXIDHYKKJBGH-LFPIHBKWSA-N -1 3 514.559 5.117 50 30 KKEAHM C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1 ZINC000011852356 553344856 /nfs/dbraw/zinc/34/48/56/553344856.db2.gz RTILXSTVMQKREN-UHFFFAOYSA-N -1 3 505.621 5.284 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000013548373 553469937 /nfs/dbraw/zinc/46/99/37/553469937.db2.gz YYBRSMMUHYXKRF-DEOSSOPVSA-N -1 3 516.575 5.413 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000013571177 553473939 /nfs/dbraw/zinc/47/39/39/553473939.db2.gz TZKSZYFKPIVQJL-AREMUKBSSA-N -1 3 512.631 6.828 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000013571177 553473941 /nfs/dbraw/zinc/47/39/41/553473941.db2.gz TZKSZYFKPIVQJL-AREMUKBSSA-N -1 3 512.631 6.828 50 30 KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)N2CCC(Cc3ccccc3)CC2)n1 ZINC000017780721 553599667 /nfs/dbraw/zinc/59/96/67/553599667.db2.gz BMABQSKEYAHAAC-UHFFFAOYSA-N -1 3 511.457 6.355 50 30 KKEAHM C[C@]12CC[C@@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@@]2(O)C/N=C/c1cc(Br)ccc1[O-] ZINC000070680406 553604333 /nfs/dbraw/zinc/60/43/33/553604333.db2.gz IAIZGBXRIOZYIU-NPDGNWOUSA-N -1 3 544.530 6.011 50 30 biogenic KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccc(OCCC(C)C)cc2)n1 ZINC000018179306 553607476 /nfs/dbraw/zinc/60/74/76/553607476.db2.gz NRPRCQLZBQZQSE-UHFFFAOYSA-N -1 3 515.445 6.746 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000018196879 553608638 /nfs/dbraw/zinc/60/86/38/553608638.db2.gz NKMJAQULJHSORB-NYHFZMIOSA-N -1 3 508.430 6.492 50 30 KKEAHM CC(C)(C)c1cc2c(c(-c3cn(/N=C/c4ccccc4)c([N-]C(=O)Nc4ccccc4)n3)c1)CCC2(C)C ZINC000020616428 553680038 /nfs/dbraw/zinc/68/00/38/553680038.db2.gz SHBPHJQMALZLBT-FMFFXOCNSA-N -1 3 505.666 7.598 50 30 KKEAHM CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)NC(Oc2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)c(OC)c1)C(F)(F)F ZINC000095722597 553710064 /nfs/dbraw/zinc/71/00/64/553710064.db2.gz FXONQMPFUWYJHM-SFHVURJKSA-N -1 3 596.374 5.169 50 30 KKEAHM COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000097939764 553761092 /nfs/dbraw/zinc/76/10/92/553761092.db2.gz FZIJOJCAIICSRZ-XRHLQHRESA-N -1 3 600.506 5.502 50 30 KKEAHM N#Cc1c([N-]C(=O)c2ccc(-c3nc4ccccc4s3)s2)sc2c1CCN(Cc1ccccc1)C2 ZINC000023230154 553771737 /nfs/dbraw/zinc/77/17/37/553771737.db2.gz NCQQAPQZZOKUGG-UHFFFAOYSA-N -1 3 512.685 6.769 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C([O-])=C(c3nc4ccccc4s3)[C@H]2c2cccc(OC)c2)nc1C ZINC000024193148 553790289 /nfs/dbraw/zinc/79/02/89/553790289.db2.gz RQAQDPZQKABVSU-HXUWFJFHSA-N -1 3 519.604 5.470 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000097952444 553815673 /nfs/dbraw/zinc/81/56/73/553815673.db2.gz HEAFGJUKBSHDIM-AREMUKBSSA-N -1 3 528.630 6.439 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 ZINC000097952589 553817133 /nfs/dbraw/zinc/81/71/33/553817133.db2.gz DGQQUQDONUWWLS-SANMLTNESA-N -1 3 526.614 6.215 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000097952954 553818104 /nfs/dbraw/zinc/81/81/04/553818104.db2.gz QHYMFADKHGJUSJ-SANMLTNESA-N -1 3 542.613 5.982 50 30 KKEAHM CC1(C)CC2=C(C(=O)C1)[C@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2c1ccc(Cl)cc1 ZINC000097953057 553819141 /nfs/dbraw/zinc/81/91/41/553819141.db2.gz HFSCGEJKSQEHRG-JOCHJYFZSA-N -1 3 547.382 5.263 50 30 KKEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000097955022 553827559 /nfs/dbraw/zinc/82/75/59/553827559.db2.gz HXKXCGDYAOBFQG-YHAMSUFESA-N -1 3 545.060 7.179 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000097955074 553828395 /nfs/dbraw/zinc/82/83/95/553828395.db2.gz YFNVHVSNWPDBPD-DXPJPUQTSA-N -1 3 542.613 5.810 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097955163 553829547 /nfs/dbraw/zinc/82/95/47/553829547.db2.gz DBJNMHIIWNKVFE-QUGAMOGWSA-N -1 3 526.614 6.028 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097955163 553829549 /nfs/dbraw/zinc/82/95/49/553829549.db2.gz DBJNMHIIWNKVFE-QUGAMOGWSA-N -1 3 526.614 6.028 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000097955218 553829860 /nfs/dbraw/zinc/82/98/60/553829860.db2.gz VHGSHLRJPVXKPD-WGDIFIGCSA-N -1 3 526.614 6.110 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000097955239 553830143 /nfs/dbraw/zinc/83/01/43/553830143.db2.gz MXWUXHVHVOHHSL-PUAOIOHZSA-N -1 3 531.033 6.673 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(CC)cc2)nc1C ZINC000097955257 553830303 /nfs/dbraw/zinc/83/03/03/553830303.db2.gz MPKQYPFDDFPIID-GDLZYMKVSA-N -1 3 608.716 7.027 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000097955234 553830361 /nfs/dbraw/zinc/83/03/61/553830361.db2.gz OCUAPFYXMXACSF-HHHXNRCGSA-N -1 3 582.678 6.471 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000097955626 553832026 /nfs/dbraw/zinc/83/20/26/553832026.db2.gz ZQNINOHOGRILDT-ODCWNRFASA-N -1 3 528.586 5.420 50 30 KKEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc(Br)c1[O-] ZINC000097955647 553832406 /nfs/dbraw/zinc/83/24/06/553832406.db2.gz KHFKIBALSXSCIY-OWJWWREXSA-N -1 3 550.405 5.265 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000097955685 553832745 /nfs/dbraw/zinc/83/27/45/553832745.db2.gz PYEUIRYLLVTZGS-IZHWHUGBSA-N -1 3 527.558 5.619 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097955677 553832765 /nfs/dbraw/zinc/83/27/65/553832765.db2.gz JJLFDHGUIZXSBS-QMTYFTJSSA-N -1 3 542.613 5.728 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097955850 553834718 /nfs/dbraw/zinc/83/47/18/553834718.db2.gz BSHIIZCSTUITQC-ODCWNRFASA-N -1 3 528.586 5.420 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000097956865 553842642 /nfs/dbraw/zinc/84/26/42/553842642.db2.gz LMUUCLHAOZOOHK-HHHXNRCGSA-N -1 3 582.678 6.471 50 30 KKEAHM CCOc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1[O-] ZINC000097958063 553850880 /nfs/dbraw/zinc/85/08/80/553850880.db2.gz RTMKJOWHWVCCFJ-DHRITJCHSA-N -1 3 518.205 6.319 50 30 KKEAHM [O-]c1ccc(Br)cc1CN=Nc1nc(N(c2ccccc2)c2ccccc2)nc(N2CCOCC2)n1 ZINC000097961744 553880557 /nfs/dbraw/zinc/88/05/57/553880557.db2.gz NVSIKXFQSANCOW-MTDXEUNCSA-N -1 3 546.429 5.092 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Br)c3)nc2c(C)c1 ZINC000097967258 553915731 /nfs/dbraw/zinc/91/57/31/553915731.db2.gz DLBLCRDWBDTUGJ-LMKMVOKYSA-N -1 3 575.484 6.782 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000097967451 553918499 /nfs/dbraw/zinc/91/84/99/553918499.db2.gz AUVUHUUSWSYYMU-WRGVRERRSA-N -1 3 598.721 7.226 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097967439 553918513 /nfs/dbraw/zinc/91/85/13/553918513.db2.gz MDEUDPYMMFEUJI-SONOPUAISA-N -1 3 582.678 6.675 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097967563 553920110 /nfs/dbraw/zinc/92/01/10/553920110.db2.gz GYKHENBMFVNPET-JCOAXYOVSA-N -1 3 612.748 7.679 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097967596 553920657 /nfs/dbraw/zinc/92/06/57/553920657.db2.gz LMJKMAVCZXWNGS-PKHCJMHPSA-N -1 3 628.747 7.379 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(Br)c3)sc2c1 ZINC000097967672 553921394 /nfs/dbraw/zinc/92/13/94/553921394.db2.gz GNFQORWHTZHRIM-OYLFLEFRSA-N -1 3 561.457 6.474 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097967679 553921774 /nfs/dbraw/zinc/92/17/74/553921774.db2.gz SYYMIMMIEKLIHB-SLQAJWMNSA-N -1 3 584.694 6.817 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000033353436 553925059 /nfs/dbraw/zinc/92/50/59/553925059.db2.gz UROPEGASBUUIRH-KPURRNSFSA-N -1 3 588.498 6.311 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000097968062 553927162 /nfs/dbraw/zinc/92/71/62/553927162.db2.gz DDHHNZVGGLDFSV-SSEXGKCCSA-N -1 3 614.720 6.982 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097969097 553936677 /nfs/dbraw/zinc/93/66/77/553936677.db2.gz YOPXNCLAIFERHT-QHCPKHFHSA-N -1 3 548.661 6.026 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097969128 553937094 /nfs/dbraw/zinc/93/70/94/553937094.db2.gz NRPXHEPRIBZVTO-CBZJRKILSA-N -1 3 556.640 6.200 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097969155 553937443 /nfs/dbraw/zinc/93/74/43/553937443.db2.gz ARVUTJUCXDOALP-JMQGSBJISA-N -1 3 570.667 6.508 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097969254 553938665 /nfs/dbraw/zinc/93/86/65/553938665.db2.gz MPICMOCLCBGXDP-WRHNGFHOSA-N -1 3 570.667 6.590 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000097969590 553942580 /nfs/dbraw/zinc/94/25/80/553942580.db2.gz XJYHAOMGDXJZLN-ROTAYESASA-N -1 3 612.748 7.453 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000097969588 553942664 /nfs/dbraw/zinc/94/26/64/553942664.db2.gz XJYHAOMGDXJZLN-JCOAXYOVSA-N -1 3 612.748 7.453 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097969631 553943360 /nfs/dbraw/zinc/94/33/60/553943360.db2.gz VNOLUFFCOHFMTP-OLILMLBXSA-N -1 3 568.695 7.280 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000097969707 553943846 /nfs/dbraw/zinc/94/38/46/553943846.db2.gz ANPATNMQLKMQGC-GFJKYASSSA-N -1 3 618.711 7.299 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969814 553945639 /nfs/dbraw/zinc/94/56/39/553945639.db2.gz XOHKPPDYFSDTPN-WRGVRERRSA-N -1 3 598.721 7.207 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097969977 553947800 /nfs/dbraw/zinc/94/78/00/553947800.db2.gz BBOKVUNJXFWJAH-WWOZWPLTSA-N -1 3 614.720 6.989 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970141 553950166 /nfs/dbraw/zinc/95/01/66/553950166.db2.gz IHLFPWCEMTYDJB-XDBZFTIUSA-N -1 3 570.667 6.427 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097970170 553950536 /nfs/dbraw/zinc/95/05/36/553950536.db2.gz ZOUKDWXFTLEJEM-AFJIDDCJSA-N -1 3 568.695 7.198 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097970170 553950537 /nfs/dbraw/zinc/95/05/37/553950537.db2.gz ZOUKDWXFTLEJEM-AFJIDDCJSA-N -1 3 568.695 7.198 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000033358439 553955832 /nfs/dbraw/zinc/95/58/32/553955832.db2.gz ROBLFUDGKWWUMO-XHCCPWGMSA-N -1 3 616.574 6.220 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)nc2c(C)c1 ZINC000097970611 553956228 /nfs/dbraw/zinc/95/62/28/553956228.db2.gz FEMQRVTYPGSWBZ-BGOLNKOXSA-N -1 3 588.685 7.812 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097970644 553956651 /nfs/dbraw/zinc/95/66/51/553956651.db2.gz NHIXYHRVZMFILZ-SONOPUAISA-N -1 3 584.694 6.980 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000097970670 553957191 /nfs/dbraw/zinc/95/71/91/553957191.db2.gz VKINNUVWUPTWEM-ULKXQASOSA-N -1 3 632.738 7.607 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000097970661 553957202 /nfs/dbraw/zinc/95/72/02/553957202.db2.gz PXYVXUHYEVJBPG-CRICUBBOSA-N -1 3 558.656 6.024 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCC)c3)sc2c1 ZINC000097970676 553957543 /nfs/dbraw/zinc/95/75/43/553957543.db2.gz DFQQALJUILUIJC-SOKVYYICSA-N -1 3 556.640 6.200 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCCC(C)C ZINC000097970729 553957846 /nfs/dbraw/zinc/95/78/46/553957846.db2.gz QVRWSTINTZPUET-QJWGWKRISA-N -1 3 628.747 7.235 50 30 KKEAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000097986460 554024370 /nfs/dbraw/zinc/02/43/70/554024370.db2.gz KPONMRUJQNUCBT-GVAUOCQISA-N -1 3 550.036 5.220 50 30 KKEAHM CCCCCCCCc1ccc(-c2ccc(C(=O)Nc3ccc([O-])c4c3C(=O)c3ccccc3C4=O)cc2)cc1 ZINC000097997848 554040787 /nfs/dbraw/zinc/04/07/87/554040787.db2.gz XTDCAZDBKOBLCF-UHFFFAOYSA-N -1 3 531.652 7.990 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000098046623 554141589 /nfs/dbraw/zinc/14/15/89/554141589.db2.gz LXJRWIGZIRQUKE-NDEPHWFRSA-N -1 3 570.667 6.728 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2s1)Nc1ccc(Br)cc1 ZINC000100043182 554192950 /nfs/dbraw/zinc/19/29/50/554192950.db2.gz UWMJKVVGHCVISO-CCVNUDIWSA-N -1 3 548.487 7.399 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000100076624 554204558 /nfs/dbraw/zinc/20/45/58/554204558.db2.gz CIZHBHLDOQFAAS-CJAUYULYSA-N -1 3 540.454 5.868 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100077307 554205137 /nfs/dbraw/zinc/20/51/37/554205137.db2.gz OSHRVAZBLVYRAC-FYSMJZIKSA-N -1 3 560.872 6.130 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000053291066 554331597 /nfs/dbraw/zinc/33/15/97/554331597.db2.gz ODVYKTCMUIHVJQ-QFIPXVFZSA-N -1 3 519.420 6.459 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000053292007 554332242 /nfs/dbraw/zinc/33/22/42/554332242.db2.gz JWWFPGWIWROWTQ-SANMLTNESA-N -1 3 542.657 6.784 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000053305727 554332769 /nfs/dbraw/zinc/33/27/69/554332769.db2.gz GXIBNXCFWYUMKK-QFIPXVFZSA-N -1 3 536.631 5.783 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000053306769 554334387 /nfs/dbraw/zinc/33/43/87/554334387.db2.gz HNPKNKYDBWRWEB-SANMLTNESA-N -1 3 544.629 6.112 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000053307119 554334673 /nfs/dbraw/zinc/33/46/73/554334673.db2.gz MJHMUYPLHVPMRY-XMMPIXPASA-N -1 3 529.574 6.003 50 30 KKEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1[O-] ZINC000053319427 554337931 /nfs/dbraw/zinc/33/79/31/554337931.db2.gz SHOFXJQHOOYZOW-CPJLOUKISA-N -1 3 564.432 5.308 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053332216 554338991 /nfs/dbraw/zinc/33/89/91/554338991.db2.gz ZAXUHVPMBSINAN-WGDIFIGCSA-N -1 3 554.624 5.806 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000053333872 554339875 /nfs/dbraw/zinc/33/98/75/554339875.db2.gz UUQHZQJXSWIVSX-VWLOTQADSA-N -1 3 530.602 5.809 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000053334476 554340359 /nfs/dbraw/zinc/34/03/59/554340359.db2.gz ZVPXPEVPTJNXID-AREMUKBSSA-N -1 3 526.614 6.282 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000053334476 554340353 /nfs/dbraw/zinc/34/03/53/554340353.db2.gz ZVPXPEVPTJNXID-AREMUKBSSA-N -1 3 526.614 6.282 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000053337951 554342547 /nfs/dbraw/zinc/34/25/47/554342547.db2.gz UYOVYQNSPYFGNZ-CPJLOUKISA-N -1 3 531.033 6.673 50 30 KKEAHM CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053339296 554343525 /nfs/dbraw/zinc/34/35/25/554343525.db2.gz XJDOTSBAOJHQKT-CLYVBNDRSA-N -1 3 540.641 6.418 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053339296 554343522 /nfs/dbraw/zinc/34/35/22/554343522.db2.gz XJDOTSBAOJHQKT-CLYVBNDRSA-N -1 3 540.641 6.418 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000100552356 554415065 /nfs/dbraw/zinc/41/50/65/554415065.db2.gz AUQWYBAKCDNTOD-JRPXNJEYSA-N -1 3 590.072 6.047 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100557466 554416906 /nfs/dbraw/zinc/41/69/06/554416906.db2.gz FMTVNPGDULBHRC-HFJWLAOPSA-N -1 3 620.993 6.865 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000100564876 554419370 /nfs/dbraw/zinc/41/93/70/554419370.db2.gz BYWFUOMQBBBQDB-JHOBJCJYSA-N -1 3 602.525 6.701 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000100576005 554423435 /nfs/dbraw/zinc/42/34/35/554423435.db2.gz VFNCMGGDZGDMLW-DWXRJYCRSA-N -1 3 604.925 6.148 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000100576026 554423583 /nfs/dbraw/zinc/42/35/83/554423583.db2.gz IAZBIUXATMFCNK-PIIWDFAUSA-N -1 3 536.068 6.682 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000100583193 554425404 /nfs/dbraw/zinc/42/54/04/554425404.db2.gz NBGFRSMHANGMDW-WKRVVKTRSA-N -1 3 604.099 6.437 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100588027 554427312 /nfs/dbraw/zinc/42/73/12/554427312.db2.gz DSRPAMMUSFLZJP-XRHLQHRESA-N -1 3 600.506 5.884 50 30 KKEAHM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1 ZINC000100921211 554521340 /nfs/dbraw/zinc/52/13/40/554521340.db2.gz ZYEMIXBSUYOKEW-XLNRJJMWSA-N -1 3 503.089 6.626 50 30 KKEAHM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Br)ccc1[O-])C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000101060227 554570206 /nfs/dbraw/zinc/57/02/06/554570206.db2.gz UARRLMHSMRBBNJ-PUAOIOHZSA-N -1 3 532.463 6.669 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@H]1c1ccc(Br)cc1 ZINC000101072665 554576239 /nfs/dbraw/zinc/57/62/39/554576239.db2.gz KDVOCGNAOZCTKZ-XTZYZTJQSA-N -1 3 586.223 6.236 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@@H](c2ccc(Br)cc2)C1=C([O-])C=Cc1ccccc1 ZINC000101072665 554576240 /nfs/dbraw/zinc/57/62/40/554576240.db2.gz KDVOCGNAOZCTKZ-XTZYZTJQSA-N -1 3 586.223 6.236 50 30 KKEAHM CCCN1C(=O)/C(=C/c2cc(I)c([O-])c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000101081548 554579150 /nfs/dbraw/zinc/57/91/50/554579150.db2.gz HIPFIEAGHIQZKV-LMCHCYRTSA-N -1 3 524.380 5.028 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cccc(Br)c3)sc2c1 ZINC000101101519 554638876 /nfs/dbraw/zinc/63/88/76/554638876.db2.gz QLTDDCIANGJKIY-MRJHHRETSA-N -1 3 505.393 5.994 50 30 KKEAHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccccc1)[C@H]3c1ccc(Cl)cc1Cl)CCCC2 ZINC000101125723 554645146 /nfs/dbraw/zinc/64/51/46/554645146.db2.gz WXFRTQLZBGAHCD-XPWALMASSA-N -1 3 524.429 5.856 50 30 KKEAHM CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000101212974 554680182 /nfs/dbraw/zinc/68/01/82/554680182.db2.gz ISKLWHLJHACPOJ-WHLCRQNOSA-N -1 3 614.533 6.276 50 30 KKEAHM CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000101212940 554680197 /nfs/dbraw/zinc/68/01/97/554680197.db2.gz IPRRXGLCVOALEK-CLYVBNDRSA-N -1 3 600.506 5.885 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000101218412 554685477 /nfs/dbraw/zinc/68/54/77/554685477.db2.gz AOBFIWQULBMMTC-DNOBIOAJSA-N -1 3 632.573 5.838 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000101294070 554710578 /nfs/dbraw/zinc/71/05/78/554710578.db2.gz HPYGWPOQIVBTHZ-CZNAVJSXSA-N -1 3 526.614 6.058 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000101299760 554713299 /nfs/dbraw/zinc/71/32/99/554713299.db2.gz IWAUXYIKNSLHME-CZNAVJSXSA-N -1 3 542.613 5.813 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000101310229 554717263 /nfs/dbraw/zinc/71/72/63/554717263.db2.gz LCHFLHGLYGFMFJ-JRWYTTBRSA-N -1 3 596.705 6.826 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000101310423 554717867 /nfs/dbraw/zinc/71/78/67/554717867.db2.gz JGKATELTAKIPPK-TXTDGAROSA-N -1 3 584.650 5.966 50 30 KKEAHM CCCCCCCCCCCC[C@H](CCC(=O)[N-]OCc1ccccc1)C(=O)NOCc1ccccc1 ZINC000101356780 554740518 /nfs/dbraw/zinc/74/05/18/554740518.db2.gz SEUQKFSZJIZJJH-GDLZYMKVSA-N -1 3 510.719 7.190 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@H]2c1cc(Br)ccc1O ZINC000102047913 554870516 /nfs/dbraw/zinc/87/05/16/554870516.db2.gz IZUGUTBOFWNZAF-RCDICMHDSA-N -1 3 534.435 5.653 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2ccc(-c3ccccc3)cc2)cc1OC ZINC000102052626 554871907 /nfs/dbraw/zinc/87/19/07/554871907.db2.gz DNKKBJAVWDGVCG-IEWVHIKDSA-N -1 3 569.661 6.808 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2ccc(N(C)C)cc2)cc1OC ZINC000102052712 554871922 /nfs/dbraw/zinc/87/19/22/554871922.db2.gz AJOYEPAQKDBFFA-KMRXNPHXSA-N -1 3 536.632 5.207 50 30 KKEAHM CC(C)CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000102076524 554874620 /nfs/dbraw/zinc/87/46/20/554874620.db2.gz OBFLSFPLBSAUBE-IYGWJSLMSA-N -1 3 504.608 5.518 50 30 KKEAHM CC(C)CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000102076530 554874844 /nfs/dbraw/zinc/87/48/44/554874844.db2.gz OBFLSFPLBSAUBE-GOBYDPEUSA-N -1 3 504.608 5.518 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102485515 554938209 /nfs/dbraw/zinc/93/82/09/554938209.db2.gz SNHPLTDNFDAGEC-HFEWCJDKSA-N -1 3 504.564 5.458 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102491556 554939288 /nfs/dbraw/zinc/93/92/88/554939288.db2.gz FPBOBMAAYHODOF-ZHHPLPSFSA-N -1 3 504.633 6.506 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102493932 554940078 /nfs/dbraw/zinc/94/00/78/554940078.db2.gz YFMMPSDCJLXJSE-ZHHPLPSFSA-N -1 3 516.575 5.339 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000102496214 554940599 /nfs/dbraw/zinc/94/05/99/554940599.db2.gz SBBVCXPLSXAVRR-HFEWCJDKSA-N -1 3 536.631 5.627 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102503470 554943998 /nfs/dbraw/zinc/94/39/98/554943998.db2.gz XUJCSSREDOPDNV-SBXHHDGASA-N -1 3 500.576 5.638 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000102506145 554944516 /nfs/dbraw/zinc/94/45/16/554944516.db2.gz VSPNJRUFQBXQLS-NXLSWJSLSA-N -1 3 516.575 5.339 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102511575 554946473 /nfs/dbraw/zinc/94/64/73/554946473.db2.gz UQWUGRQCZKVAHF-ZHHPLPSFSA-N -1 3 514.559 5.026 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102514145 554947256 /nfs/dbraw/zinc/94/72/56/554947256.db2.gz XITMPCCVTWKNOU-NPJIAGGLSA-N -1 3 560.628 5.656 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102515080 554947566 /nfs/dbraw/zinc/94/75/66/554947566.db2.gz QTQLUJUSCMGJTR-SBXHHDGASA-N -1 3 519.022 6.708 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102525744 554951948 /nfs/dbraw/zinc/95/19/48/554951948.db2.gz UDXHKGCNAFOZTK-BUANBSPESA-N -1 3 504.995 6.201 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102530393 554953583 /nfs/dbraw/zinc/95/35/83/554953583.db2.gz ZOFDVIFIUIWMMJ-UVDRRRQGSA-N -1 3 519.022 6.592 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000102539000 554956853 /nfs/dbraw/zinc/95/68/53/554956853.db2.gz CLNWWNCDIFPOHU-NPJIAGGLSA-N -1 3 514.603 6.028 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102539084 554956871 /nfs/dbraw/zinc/95/68/71/554956871.db2.gz UDETZAVCIXRWOY-SBXHHDGASA-N -1 3 500.576 5.638 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102545245 554958790 /nfs/dbraw/zinc/95/87/90/554958790.db2.gz DWXADWUZUJCYGA-YMOXJMBTSA-N -1 3 540.641 6.262 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102550012 554961254 /nfs/dbraw/zinc/96/12/54/554961254.db2.gz RHGCYTDVJKCSHW-NPJIAGGLSA-N -1 3 576.627 5.274 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102554485 554963775 /nfs/dbraw/zinc/96/37/75/554963775.db2.gz MHBNDLVOLHEHES-OUDMSJPASA-N -1 3 540.641 6.262 50 30 KKEAHM CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102554485 554963777 /nfs/dbraw/zinc/96/37/77/554963777.db2.gz MHBNDLVOLHEHES-OUDMSJPASA-N -1 3 540.641 6.262 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102563576 554969160 /nfs/dbraw/zinc/96/91/60/554969160.db2.gz FRCSDTSAPPYJJD-QMDVFYPZSA-N -1 3 584.694 6.824 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102620270 554986579 /nfs/dbraw/zinc/98/65/79/554986579.db2.gz PHIBLTKXJSFJQB-RFAFYKRUSA-N -1 3 542.613 5.653 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102652015 554996594 /nfs/dbraw/zinc/99/65/94/554996594.db2.gz BGVFESSXRRYENF-HTUFKCTLSA-N -1 3 542.613 5.572 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)cc3)nc2c(C)c1 ZINC000102653155 554997169 /nfs/dbraw/zinc/99/71/69/554997169.db2.gz VRAWDZRFMYEJGL-VSFGEHDGSA-N -1 3 602.712 7.442 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1O ZINC000102653698 554997355 /nfs/dbraw/zinc/99/73/55/554997355.db2.gz HIKLZJMTTJPYPL-FZIUWASMSA-N -1 3 558.612 5.359 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102654654 554997697 /nfs/dbraw/zinc/99/76/97/554997697.db2.gz MESFOXYNDGTVDM-FZIYRNTBSA-N -1 3 540.641 6.343 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000102655700 554998293 /nfs/dbraw/zinc/99/82/93/554998293.db2.gz BNMMBKYWTOHHDV-RXVNBYBTSA-N -1 3 586.666 5.889 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102655757 554998683 /nfs/dbraw/zinc/99/86/83/554998683.db2.gz FRCSDTSAPPYJJD-HYVCFMKYSA-N -1 3 584.694 6.824 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccs3)sc2c1 ZINC000102658867 554999824 /nfs/dbraw/zinc/99/98/24/554999824.db2.gz JVMTWIZMZVBYIA-WKHTWXOLSA-N -1 3 504.589 5.316 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102691456 555008598 /nfs/dbraw/zinc/00/85/98/555008598.db2.gz JZCWFGBQCFVYJA-AYWGPLOBSA-N -1 3 515.547 5.456 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000102694157 555009473 /nfs/dbraw/zinc/00/94/73/555009473.db2.gz PSFRAJHLGKHSDS-AYWGPLOBSA-N -1 3 504.633 6.335 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102704550 555013992 /nfs/dbraw/zinc/01/39/92/555013992.db2.gz TWSHKLDIFUBZGK-IUKMQXEJSA-N -1 3 512.631 6.537 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102704550 555013993 /nfs/dbraw/zinc/01/39/93/555013993.db2.gz TWSHKLDIFUBZGK-IUKMQXEJSA-N -1 3 512.631 6.537 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102706160 555014602 /nfs/dbraw/zinc/01/46/02/555014602.db2.gz PAYNYEPXUNPBGQ-NPJIAGGLSA-N -1 3 514.622 6.922 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102706464 555015048 /nfs/dbraw/zinc/01/50/48/555015048.db2.gz AFQHFMXQWASFCF-COUQNMRISA-N -1 3 515.547 5.456 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102706492 555015123 /nfs/dbraw/zinc/01/51/23/555015123.db2.gz HITNVHVKZUHGPX-NPJIAGGLSA-N -1 3 514.603 5.947 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102709894 555016059 /nfs/dbraw/zinc/01/60/59/555016059.db2.gz AMAYZDHTHMIRNY-SBXHHDGASA-N -1 3 514.603 5.811 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000102716533 555018952 /nfs/dbraw/zinc/01/89/52/555018952.db2.gz FUPCCEPYHLPQNJ-CZNAVJSXSA-N -1 3 528.630 6.282 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Br)cc2)cc1C ZINC000102727871 555022506 /nfs/dbraw/zinc/02/25/06/555022506.db2.gz HVLJUGAMUUKFGM-AYWGPLOBSA-N -1 3 549.446 6.311 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102729339 555022987 /nfs/dbraw/zinc/02/29/87/555022987.db2.gz DRBWPFLLBIOTOK-SBXHHDGASA-N -1 3 500.576 5.502 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000102735471 555025533 /nfs/dbraw/zinc/02/55/33/555025533.db2.gz KBNHGJJMAILFAX-NBXYUPGTSA-N -1 3 588.685 7.133 50 30 KKEAHM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770875 555058590 /nfs/dbraw/zinc/05/85/90/555058590.db2.gz CRLYBMABKQPXFA-HTUFKCTLSA-N -1 3 542.632 6.683 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102770996 555058990 /nfs/dbraw/zinc/05/89/90/555058990.db2.gz SDQVOKRJKRZQHH-RIIRCPHSSA-N -1 3 538.669 6.986 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102770996 555058993 /nfs/dbraw/zinc/05/89/93/555058993.db2.gz SDQVOKRJKRZQHH-RIIRCPHSSA-N -1 3 538.669 6.986 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000102771331 555060241 /nfs/dbraw/zinc/06/02/41/555060241.db2.gz ADPNXSATEHZAJK-RKQXULEVSA-N -1 3 531.033 6.516 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccs3)nc2c(C)c1 ZINC000102771553 555060590 /nfs/dbraw/zinc/06/05/90/555060590.db2.gz WVGKVSNEQNZRAE-DRLVMTHSSA-N -1 3 502.617 5.924 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccs3)nc2c(C)c1 ZINC000102771553 555060592 /nfs/dbraw/zinc/06/05/92/555060592.db2.gz WVGKVSNEQNZRAE-DRLVMTHSSA-N -1 3 502.617 5.924 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102861486 555091577 /nfs/dbraw/zinc/09/15/77/555091577.db2.gz VBTHNENAXOPBLC-SBXHHDGASA-N -1 3 500.576 5.638 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102866135 555095404 /nfs/dbraw/zinc/09/54/04/555095404.db2.gz UZBHFRMYQROCAF-IKZPYDRGSA-N -1 3 556.640 6.043 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102866139 555095546 /nfs/dbraw/zinc/09/55/46/555095546.db2.gz UZBHFRMYQROCAF-OFNYXUPYSA-N -1 3 556.640 6.043 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000102869019 555098242 /nfs/dbraw/zinc/09/82/42/555098242.db2.gz VUGMDOQBIHBHKQ-WKUSSTJHSA-N -1 3 570.667 6.434 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102869146 555098606 /nfs/dbraw/zinc/09/86/06/555098606.db2.gz PWOVAFUHCJHMPF-JFTLGNCFSA-N -1 3 514.578 5.948 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102869371 555098872 /nfs/dbraw/zinc/09/88/72/555098872.db2.gz DIIWPGNAYVFXFS-VURVUJTCSA-N -1 3 554.668 6.652 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102870040 555099833 /nfs/dbraw/zinc/09/98/33/555099833.db2.gz DINGZXPGZDTWAZ-QNIVJUIWSA-N -1 3 540.597 5.341 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000102870182 555100406 /nfs/dbraw/zinc/10/04/06/555100406.db2.gz XVIZRDQQAZZLMS-ZRUWLVFBSA-N -1 3 618.711 7.224 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102873194 555103759 /nfs/dbraw/zinc/10/37/59/555103759.db2.gz UWAYDYSDEJVZPD-IUKMQXEJSA-N -1 3 514.603 6.028 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102874107 555104402 /nfs/dbraw/zinc/10/44/02/555104402.db2.gz URCKTZCIDIERHJ-IUKMQXEJSA-N -1 3 530.621 6.758 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2OC)cc1 ZINC000102874234 555104409 /nfs/dbraw/zinc/10/44/09/555104409.db2.gz DSRBHABXIJZPBF-QKJBWNOYSA-N -1 3 514.603 5.947 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102874631 555104874 /nfs/dbraw/zinc/10/48/74/555104874.db2.gz MMZGIJOLZNTJPU-UVDRRRQGSA-N -1 3 512.587 5.634 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102883269 555111609 /nfs/dbraw/zinc/11/16/09/555111609.db2.gz CUURSCQXYYXXSP-IAMBOQNYSA-N -1 3 506.605 5.618 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000102883489 555112070 /nfs/dbraw/zinc/11/20/70/555112070.db2.gz SHHLDHWGMTTXOK-VBFYJPTMSA-N -1 3 542.613 5.577 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000102883821 555112281 /nfs/dbraw/zinc/11/22/81/555112281.db2.gz GKKKHLFDZCVXIK-WATAJRNESA-N -1 3 612.748 7.296 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000102884660 555113736 /nfs/dbraw/zinc/11/37/36/555113736.db2.gz SBUCTQDPQWJYEJ-LOTNQUKISA-N -1 3 604.684 6.834 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000102885410 555115508 /nfs/dbraw/zinc/11/55/08/555115508.db2.gz IAHZHVVUXNSECS-JFTLGNCFSA-N -1 3 531.033 6.462 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102886354 555117002 /nfs/dbraw/zinc/11/70/02/555117002.db2.gz PZDCWPVYYXHEBH-JFTLGNCFSA-N -1 3 528.586 5.263 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102886352 555117018 /nfs/dbraw/zinc/11/70/18/555117018.db2.gz PZDCWPVYYXHEBH-HAQIDCBSSA-N -1 3 528.586 5.263 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102887246 555118659 /nfs/dbraw/zinc/11/86/59/555118659.db2.gz RTHQXQUYQWGYDB-AQUGINBJSA-N -1 3 598.721 7.050 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102887369 555119325 /nfs/dbraw/zinc/11/93/25/555119325.db2.gz WMOCAAURMBUKMR-XXASTYAFSA-N -1 3 542.657 6.645 50 30 KKEAHM CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102887369 555119327 /nfs/dbraw/zinc/11/93/27/555119327.db2.gz WMOCAAURMBUKMR-XXASTYAFSA-N -1 3 542.657 6.645 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(CC)cc3)sc2c1 ZINC000102887507 555119624 /nfs/dbraw/zinc/11/96/24/555119624.db2.gz VUNABNJTMVLUIN-OFNYXUPYSA-N -1 3 540.641 6.207 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102888343 555121405 /nfs/dbraw/zinc/12/14/05/555121405.db2.gz NBSOEEJUHDOXQV-HWTUVFLMSA-N -1 3 584.694 6.742 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000102888811 555122429 /nfs/dbraw/zinc/12/24/29/555122429.db2.gz FQSRWDGIOJOJIR-NNZNMFTDSA-N -1 3 612.748 7.378 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889941 555124777 /nfs/dbraw/zinc/12/47/77/555124777.db2.gz UWCZCKDWXQRFAB-WOOVEIMUSA-N -1 3 568.695 7.042 50 30 KKEAHM CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889941 555124780 /nfs/dbraw/zinc/12/47/80/555124780.db2.gz UWCZCKDWXQRFAB-WOOVEIMUSA-N -1 3 568.695 7.042 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000102890861 555126459 /nfs/dbraw/zinc/12/64/59/555126459.db2.gz DHPUYVJMFVPNBB-SSELITHESA-N -1 3 572.639 5.580 50 30 KKEAHM Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000102891861 555127753 /nfs/dbraw/zinc/12/77/53/555127753.db2.gz UYNJVDRGGPUPDQ-UUALVTFQSA-N -1 3 524.642 6.780 50 30 KKEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc(Br)c1[O-] ZINC000102893569 555131092 /nfs/dbraw/zinc/13/10/92/555131092.db2.gz AKMWKOGKGLHIMO-AIKCTZLLSA-N -1 3 550.405 5.109 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102894257 555132217 /nfs/dbraw/zinc/13/22/17/555132217.db2.gz JREQFQJRWVZUGC-UUALVTFQSA-N -1 3 570.667 6.390 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102895051 555133539 /nfs/dbraw/zinc/13/35/39/555133539.db2.gz CQPSKRMPVMJZKL-BGLRTBKGSA-N -1 3 572.639 5.662 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000102896339 555136297 /nfs/dbraw/zinc/13/62/97/555136297.db2.gz BZQKCDGEJVZXGW-TXTDGAROSA-N -1 3 610.732 7.049 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCC)c3)sc2c1 ZINC000102896372 555136305 /nfs/dbraw/zinc/13/63/05/555136305.db2.gz GDMNMSWSHAUXTE-IKZPYDRGSA-N -1 3 556.640 6.043 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccc(OCc4ccccc4)c3)nc2c(C)c1 ZINC000102896633 555136605 /nfs/dbraw/zinc/13/66/05/555136605.db2.gz PHRJUSZWGCCWID-AFSDHNFUSA-N -1 3 604.684 6.890 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000102933159 555160482 /nfs/dbraw/zinc/16/04/82/555160482.db2.gz SMAFXPKKSRBMKY-NPJIAGGLSA-N -1 3 530.602 5.647 50 30 KKEAHM Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)[N-]c3nnc(SCc4ccc(C#N)cc4)s3)cc12 ZINC000103025426 555215670 /nfs/dbraw/zinc/21/56/70/555215670.db2.gz HOVQBEBVPWRISZ-UHFFFAOYSA-N -1 3 523.068 6.317 50 30 KKEAHM CCCCCOP(=O)(OCCCCC)[C@@]1([N-]S(=O)(=O)c2ccc(C)cc2)C=C(Cl)C(=O)c2ccccc21 ZINC000103044156 555227290 /nfs/dbraw/zinc/22/72/90/555227290.db2.gz BDOBCUNXVYFQLT-MHZLTWQESA-N -1 3 568.072 7.052 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000150435636 571495903 /nfs/dbraw/zinc/49/59/03/571495903.db2.gz RWRGISZWCFFKKW-JOZOHXTNSA-N -1 3 632.738 7.532 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000150441376 571498443 /nfs/dbraw/zinc/49/84/43/571498443.db2.gz MBTWBXNHEUVLFF-JRPXNJEYSA-N -1 3 652.969 7.191 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000150442654 571498951 /nfs/dbraw/zinc/49/89/51/571498951.db2.gz JPZJVEQSSBQFFX-SMSORMJASA-N -1 3 636.970 7.354 50 30 KKEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc1 ZINC000150461212 571506397 /nfs/dbraw/zinc/50/63/97/571506397.db2.gz DDNMCDZVBBTUFJ-JNYBUSFRSA-N -1 3 633.795 8.057 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000150463725 571507443 /nfs/dbraw/zinc/50/74/43/571507443.db2.gz PLCQYOAYRFJKNB-QMMFTLRZSA-N -1 3 636.770 7.606 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000150484825 571515304 /nfs/dbraw/zinc/51/53/04/571515304.db2.gz LTOIQNNAAFFXAL-UVDDSOTQSA-N -1 3 648.550 6.328 50 30 KKEAHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@@H]3c1cccc([N+](=O)[O-])c1)CCCC2 ZINC000229968588 572175555 /nfs/dbraw/zinc/17/55/55/572175555.db2.gz ZEKGEUXQBBSNIS-DNVJHFABSA-N -1 3 534.981 5.111 50 30 KKEAHM COc1cc(Br)c(Br)c(C=Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)c1[O-] ZINC000252594003 572266731 /nfs/dbraw/zinc/26/67/31/572266731.db2.gz BOHDOWBSSNQRRA-UHFFFAOYSA-N -1 3 530.216 7.101 50 30 KKEAHM CCOc1cc(Br)c(Br)c(C=Nc2cccc(-c3nc4cc(C)ccc4o3)c2)c1[O-] ZINC000252594386 572266939 /nfs/dbraw/zinc/26/69/39/572266939.db2.gz BSJXTHSBIOIXNL-UHFFFAOYSA-N -1 3 530.216 7.183 50 30 KKEAHM COc1cc(Br)c(Br)c(C=Nc2cc(-c3nc4ccccc4o3)ccc2Br)c1[O-] ZINC000252607295 572267966 /nfs/dbraw/zinc/26/79/66/572267966.db2.gz GZLVVUMCYHZOSX-UHFFFAOYSA-N -1 3 581.058 7.247 50 30 KKEAHM Cc1c(NC(=O)CSc2nc3ccc(N=Cc4ccccc4[O-])cc3s2)c(=O)n(-c2ccccc2)n1C ZINC000252609007 572268086 /nfs/dbraw/zinc/26/80/86/572268086.db2.gz HPANKKCXEYRRHY-UHFFFAOYSA-N -1 3 529.647 5.281 50 30 KKEAHM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C(=O)c1ccccc1)c1ccccc1 ZINC000254396047 1072852192 /nfs/dbraw/zinc/85/21/92/1072852192.db2.gz GOZKRJRYFNGLFZ-UHFFFAOYSA-N -1 3 530.562 5.103 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000000626673 193857923 /nfs/dbraw/zinc/85/79/23/193857923.db2.gz HXKURAVERIWKLH-NRFANRHFSA-N -1 3 504.421 5.253 50 30 biogenic,in-vitro KKEAHM COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000000626669 551504020 /nfs/dbraw/zinc/50/40/20/551504020.db2.gz HXKURAVERIWKLH-OAQYLSRUSA-N -1 3 504.421 5.253 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000000703114 551530726 /nfs/dbraw/zinc/53/07/26/551530726.db2.gz CYYFCIWNGWOESQ-VWLOTQADSA-N -1 3 526.570 6.238 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000000708167 551532100 /nfs/dbraw/zinc/53/21/00/551532100.db2.gz ZZISXLNUWTZCRV-WINIVTDRSA-N -1 3 584.507 6.123 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000000708169 551532138 /nfs/dbraw/zinc/53/21/38/551532138.db2.gz ZZISXLNUWTZCRV-PPHZAIPVSA-N -1 3 584.507 6.123 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1[O-] ZINC000000720660 551537200 /nfs/dbraw/zinc/53/72/00/551537200.db2.gz IQQYFMUEUBWVGS-SHACYNPGSA-N -1 3 511.441 6.594 50 30 biogenic,in-vitro KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000000845359 551548856 /nfs/dbraw/zinc/54/88/56/551548856.db2.gz VEMOBZAPPNEBJZ-ZDUSSCGKSA-N -1 3 529.613 6.813 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000000861312 551551327 /nfs/dbraw/zinc/55/13/27/551551327.db2.gz KHQUNXVLPVWIQM-RCRUUEGKSA-N -1 3 574.073 6.210 50 30 KKEAHM CCc1c(C)sc([N-]C(=O)c2nn3c(nc(-c4cccs4)cc3C(F)(F)F)c2Br)c1C#N ZINC000000996569 551594886 /nfs/dbraw/zinc/59/48/86/551594886.db2.gz NLNWWYCPZJTOTI-UHFFFAOYSA-N -1 3 540.390 6.295 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001077262 551604557 /nfs/dbraw/zinc/60/45/57/551604557.db2.gz IWQDSHGMTYGVIG-WVDZOPJMSA-N -1 3 595.490 6.559 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001077258 551604604 /nfs/dbraw/zinc/60/46/04/551604604.db2.gz IWQDSHGMTYGVIG-HJWYETAXSA-N -1 3 595.490 6.559 50 30 KKEAHM CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1[O-] ZINC000001170526 551620228 /nfs/dbraw/zinc/62/02/28/551620228.db2.gz HPTBOEQTGZJMKD-UHFFFAOYSA-N -1 3 535.422 5.369 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000001182246 551621159 /nfs/dbraw/zinc/62/11/59/551621159.db2.gz BSKBNXHQNOUPBV-QLXKLKPCSA-N -1 3 505.412 6.533 50 30 KKEAHM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001434713 551670633 /nfs/dbraw/zinc/67/06/33/551670633.db2.gz MEZHBYFCCZVRLA-KUNJGFBQSA-N -1 3 581.463 6.169 50 30 KKEAHM COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000001438879 551672409 /nfs/dbraw/zinc/67/24/09/551672409.db2.gz IVCDTBWXYJVTEU-IVCQMTBJSA-N -1 3 556.453 5.485 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000001450359 551675195 /nfs/dbraw/zinc/67/51/95/551675195.db2.gz BLDCWHPWDZRITG-RUZDIDTESA-N -1 3 530.602 5.722 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000001450358 551675255 /nfs/dbraw/zinc/67/52/55/551675255.db2.gz BLDCWHPWDZRITG-VWLOTQADSA-N -1 3 530.602 5.722 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000001450366 551675636 /nfs/dbraw/zinc/67/56/36/551675636.db2.gz ZTBVVHYOSLMZEG-VWLOTQADSA-N -1 3 530.602 5.804 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000001479894 551681203 /nfs/dbraw/zinc/68/12/03/551681203.db2.gz OSQZCSPSGZANNQ-XMMPIXPASA-N -1 3 530.602 5.722 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000001480658 551681879 /nfs/dbraw/zinc/68/18/79/551681879.db2.gz PRCGLGHBRZNZLX-RUZDIDTESA-N -1 3 530.602 5.722 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000001480652 551681963 /nfs/dbraw/zinc/68/19/63/551681963.db2.gz XIEBFLYYRNZLRU-XMMPIXPASA-N -1 3 528.586 5.491 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(C)c(Br)c4)nc3c2)c1[O-] ZINC000001882930 551724598 /nfs/dbraw/zinc/72/45/98/551724598.db2.gz PHNNOYKHGJOADS-NSKAYECMSA-N -1 3 595.085 7.556 50 30 KKEAHM COc1cc(Br)cc(/C=N/c2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)c1[O-] ZINC000001953320 551735408 /nfs/dbraw/zinc/73/54/08/551735408.db2.gz LQNYEQKPDBTKAY-KIBLKLHPSA-N -1 3 583.607 6.980 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(Cc4ccccc4)nc3c2)c1[O-] ZINC000001955147 551735753 /nfs/dbraw/zinc/73/57/53/551735753.db2.gz ZUHYGXYNJZRSDB-LGJNPRDNSA-N -1 3 530.216 6.799 50 30 KKEAHM Cc1cc([O-])c(/C=N/c2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)c(C)c1Cl ZINC000002067225 551745641 /nfs/dbraw/zinc/74/56/41/551745641.db2.gz MPYGKVZYKHLQOO-NSKAYECMSA-N -1 3 537.184 7.479 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2cc(-c3nc4ccccc4o3)ccc2Br)c1[O-] ZINC000002067257 551745655 /nfs/dbraw/zinc/74/56/55/551745655.db2.gz GZLVVUMCYHZOSX-KIBLKLHPSA-N -1 3 581.058 7.247 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1nn3c(nc(-c4cccs4)cc3C(F)(F)F)c1Cl)CCCCC2 ZINC000002082126 551752206 /nfs/dbraw/zinc/75/22/06/551752206.db2.gz ANSJTCXUXAJRQR-UHFFFAOYSA-N -1 3 521.977 6.584 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)(F)F)sc2C1 ZINC000002082382 551752467 /nfs/dbraw/zinc/75/24/67/551752467.db2.gz RVKJMPOMBPAHIT-MRXNPFEDSA-N -1 3 523.584 6.752 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)[N-]c4sc5c(c4C#N)CC[C@@H](C(C)(C)C)C5)c3n2)cc1 ZINC000002082961 551752706 /nfs/dbraw/zinc/75/27/06/551752706.db2.gz VWTMMPBECUXHQJ-MRXNPFEDSA-N -1 3 553.610 6.760 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1ccc(COc3ccc(Cl)cc3Cl)o1)CCCCCCCCCC2 ZINC000002112399 551768275 /nfs/dbraw/zinc/76/82/75/551768275.db2.gz AGDWVENWSBXPFD-UHFFFAOYSA-N -1 3 531.505 8.570 50 30 KKEAHM CCOC(=O)[C@]([N-]c1cccc(C(F)(F)F)c1)(NC(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000002300435 551807832 /nfs/dbraw/zinc/80/78/32/551807832.db2.gz MEVZWYVDKJNWLP-KRWDZBQOSA-N -1 3 502.333 5.388 50 30 KKEAHM CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CO/N=C/c1ccccc1[O-] ZINC000002285623 552087541 /nfs/dbraw/zinc/08/75/41/552087541.db2.gz UZYHIWNDHGVEGO-BHGWPJFGSA-N -1 3 503.374 5.049 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000002758038 552180047 /nfs/dbraw/zinc/18/00/47/552180047.db2.gz NRQPIDDNLYAGFL-OLILMLBXSA-N -1 3 594.491 6.691 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002775486 552186676 /nfs/dbraw/zinc/18/66/76/552186676.db2.gz DHHHGQHADGRZHU-HXUWFJFHSA-N -1 3 524.477 5.064 50 30 KKEAHM [O-]c1ccc(I)cc1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 ZINC000003113131 552289875 /nfs/dbraw/zinc/28/98/75/552289875.db2.gz LSQGJMKADSOJLL-YSURURNPSA-N -1 3 509.130 6.862 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2cccc(-c3cc4ccccc4oc3=O)c2)c1[O-] ZINC000003206816 552304805 /nfs/dbraw/zinc/30/48/05/552304805.db2.gz MIDLGFBHKVVTCC-RPPGKUMJSA-N -1 3 529.184 6.450 50 30 KKEAHM COc1cc(-c2nc3ccccn3c2/N=C/c2cccc(OC)c2OCc2ccc(Cl)cc2Cl)ccc1[O-] ZINC000003666491 552409229 /nfs/dbraw/zinc/40/92/29/552409229.db2.gz PIKROUVTGIDTKR-KPGMTVGESA-N -1 3 548.426 7.361 50 30 KKEAHM CCCC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c([O-])c1 ZINC000004016066 552426962 /nfs/dbraw/zinc/42/69/62/552426962.db2.gz FVSDJPACEHXABM-VWLOTQADSA-N -1 3 650.676 9.115 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000004067573 552432931 /nfs/dbraw/zinc/43/29/31/552432931.db2.gz SMBAHXCBDFRXKJ-HJPURHCSSA-N -1 3 512.400 5.088 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000004067770 552432978 /nfs/dbraw/zinc/43/29/78/552432978.db2.gz RSUQDEWSBQLXBU-XMMPIXPASA-N -1 3 542.426 5.273 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2cccc(NC(=O)c3ccccc3Br)c2)c1[O-] ZINC000004181464 552446619 /nfs/dbraw/zinc/44/66/19/552446619.db2.gz BPYAQJOKAIULHI-OPEKNORGSA-N -1 3 583.074 6.691 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000004641999 552470345 /nfs/dbraw/zinc/47/03/45/552470345.db2.gz YZVUUAFCXMKXRH-MYUZEXMDSA-N -1 3 538.669 7.009 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000004641999 552470347 /nfs/dbraw/zinc/47/03/47/552470347.db2.gz YZVUUAFCXMKXRH-MYUZEXMDSA-N -1 3 538.669 7.009 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@H]3c3ccc(N(C)C)cc3)sc2c1 ZINC000004641599 552470360 /nfs/dbraw/zinc/47/03/60/552470360.db2.gz WKVQQFABGIZAGS-AREMUKBSSA-N -1 3 539.613 6.290 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@@H]3c3ccc(N(C)C)cc3)sc2c1 ZINC000004641598 552470427 /nfs/dbraw/zinc/47/04/27/552470427.db2.gz WKVQQFABGIZAGS-SANMLTNESA-N -1 3 539.613 6.290 50 30 KKEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000005919074 552512412 /nfs/dbraw/zinc/51/24/12/552512412.db2.gz SXVICOHQOOEVAE-DEOSSOPVSA-N -1 3 548.661 6.242 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006460369 552590263 /nfs/dbraw/zinc/59/02/63/552590263.db2.gz CYMWAFGYYDZLJK-LMAJSVEBSA-N -1 3 552.324 5.382 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])C=Cc1ccccc1 ZINC000006460369 552590266 /nfs/dbraw/zinc/59/02/66/552590266.db2.gz CYMWAFGYYDZLJK-LMAJSVEBSA-N -1 3 552.324 5.382 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4ccccc4[nH]3)c2)c1[O-] ZINC000008385642 552991109 /nfs/dbraw/zinc/99/11/09/552991109.db2.gz PLYTVGKLRGBEEF-BHGWPJFGSA-N -1 3 501.178 6.220 50 30 KKEAHM Cc1ccccc1Nc1nc(N=NC(C)c2ccc(Br)cc2)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008402929 553006393 /nfs/dbraw/zinc/00/63/93/553006393.db2.gz YTVMSBGIWJQTND-WCMJOSRZSA-N -1 3 533.390 6.174 50 30 KKEAHM CCn1c2ccccc2nc1[N-]C(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000008427033 553019397 /nfs/dbraw/zinc/01/93/97/553019397.db2.gz NLEKAYFMLSKJDY-WCQYABFASA-N -1 3 639.262 6.867 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008441707 553041794 /nfs/dbraw/zinc/04/17/94/553041794.db2.gz ZMENDBZWKSNCLF-NDEPHWFRSA-N -1 3 552.652 7.621 50 30 KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)NCCc2c[nH]c3ccc(Cl)cc23)n1 ZINC000008758784 553137228 /nfs/dbraw/zinc/13/72/28/553137228.db2.gz ZBSKGSWDGPZGSK-UHFFFAOYSA-N -1 3 530.847 6.367 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cc(Br)ccc3O)nc(Nc3ccccc3)n2)cc1 ZINC000008872731 553173757 /nfs/dbraw/zinc/17/37/57/553173757.db2.gz QQVKKPOTYAITRI-ZMOGYAJESA-N -1 3 521.335 5.181 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008894194 553177579 /nfs/dbraw/zinc/17/75/79/553177579.db2.gz DNOBNBBQCVHVND-AREMUKBSSA-N -1 3 512.631 6.774 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008894194 553177580 /nfs/dbraw/zinc/17/75/80/553177580.db2.gz DNOBNBBQCVHVND-AREMUKBSSA-N -1 3 512.631 6.774 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008934734 553193176 /nfs/dbraw/zinc/19/31/76/553193176.db2.gz KPWXHJMPWCJMEA-RUZDIDTESA-N -1 3 500.595 6.904 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008973871 553195523 /nfs/dbraw/zinc/19/55/23/553195523.db2.gz JMPLBIHFXWXXKA-AREMUKBSSA-N -1 3 512.631 6.910 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008973871 553195525 /nfs/dbraw/zinc/19/55/25/553195525.db2.gz JMPLBIHFXWXXKA-AREMUKBSSA-N -1 3 512.631 6.910 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008973872 553195594 /nfs/dbraw/zinc/19/55/94/553195594.db2.gz JMPLBIHFXWXXKA-SANMLTNESA-N -1 3 512.631 6.910 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008973872 553195596 /nfs/dbraw/zinc/19/55/96/553195596.db2.gz JMPLBIHFXWXXKA-SANMLTNESA-N -1 3 512.631 6.910 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000008996885 553197442 /nfs/dbraw/zinc/19/74/42/553197442.db2.gz ZKCKZXZWDIIIAX-RUZDIDTESA-N -1 3 514.603 5.967 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000008996886 553197453 /nfs/dbraw/zinc/19/74/53/553197453.db2.gz ZKCKZXZWDIIIAX-VWLOTQADSA-N -1 3 514.603 5.967 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OC ZINC000009007521 553198110 /nfs/dbraw/zinc/19/81/10/553198110.db2.gz ODKSXVSPCKEJCS-XMMPIXPASA-N -1 3 516.575 5.495 50 30 KKEAHM COc1cccc(-c2ccc3c(N)c(C(=O)[N-]c4nnc(SCc5ccccc5)s4)sc3n2)c1 ZINC000009009661 553199517 /nfs/dbraw/zinc/19/95/17/553199517.db2.gz YHKJDHBAPMCXLI-UHFFFAOYSA-N -1 3 505.650 6.334 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009041836 553202399 /nfs/dbraw/zinc/20/23/99/553202399.db2.gz TVVKJSGPONRBEQ-QHCPKHFHSA-N -1 3 504.995 6.358 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009043564 553202880 /nfs/dbraw/zinc/20/28/80/553202880.db2.gz GRLWEANXIXANGQ-DEOSSOPVSA-N -1 3 500.576 5.795 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000009045232 553203253 /nfs/dbraw/zinc/20/32/53/553203253.db2.gz GAHDEJUMKWHAID-VWLOTQADSA-N -1 3 514.603 6.022 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000009045232 553203256 /nfs/dbraw/zinc/20/32/56/553203256.db2.gz GAHDEJUMKWHAID-VWLOTQADSA-N -1 3 514.603 6.022 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000009066766 553206186 /nfs/dbraw/zinc/20/61/86/553206186.db2.gz VEFVYKHFALPGBG-XMMPIXPASA-N -1 3 516.575 5.413 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000009067197 553206345 /nfs/dbraw/zinc/20/63/45/553206345.db2.gz JOADRHRSTYFYRF-QHCPKHFHSA-N -1 3 518.566 5.852 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009068478 553206663 /nfs/dbraw/zinc/20/66/63/553206663.db2.gz DQVXNIACAZIPAP-QFIPXVFZSA-N -1 3 511.043 6.502 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000009110980 553210140 /nfs/dbraw/zinc/21/01/40/553210140.db2.gz STZHJULUEGBVJZ-JSQHHSATSA-N -1 3 509.480 5.905 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000009110980 553210142 /nfs/dbraw/zinc/21/01/42/553210142.db2.gz STZHJULUEGBVJZ-JSQHHSATSA-N -1 3 509.480 5.905 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000009123676 553212250 /nfs/dbraw/zinc/21/22/50/553212250.db2.gz LPPPZGCWDDFXRU-VWLOTQADSA-N -1 3 514.622 7.133 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000009123676 553212251 /nfs/dbraw/zinc/21/22/51/553212251.db2.gz LPPPZGCWDDFXRU-VWLOTQADSA-N -1 3 514.622 7.133 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc(Br)c3)sc2c1 ZINC000009177802 553216329 /nfs/dbraw/zinc/21/63/29/553216329.db2.gz INRCZOCNDPHKGP-OAQYLSRUSA-N -1 3 505.393 6.150 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000009243706 553226887 /nfs/dbraw/zinc/22/68/87/553226887.db2.gz BYTKEMAZOVDQJD-XDHUDOTRSA-N -1 3 504.608 5.818 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009301946 553236120 /nfs/dbraw/zinc/23/61/20/553236120.db2.gz XLKNKDLGQAYPRZ-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009301946 553236122 /nfs/dbraw/zinc/23/61/22/553236122.db2.gz XLKNKDLGQAYPRZ-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000009339627 553243699 /nfs/dbraw/zinc/24/36/99/553243699.db2.gz ORFQSNSBZVXPPI-VWLOTQADSA-N -1 3 514.603 6.185 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000009350594 553245356 /nfs/dbraw/zinc/24/53/56/553245356.db2.gz GBMCEOGDLLQHRF-PUAOIOHZSA-N -1 3 512.587 5.720 50 30 KKEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009358905 553247704 /nfs/dbraw/zinc/24/77/04/553247704.db2.gz HXNHKWPZMVCTRT-OYLFLEFRSA-N -1 3 500.551 5.850 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccs3)sc2c1 ZINC000009412478 553257582 /nfs/dbraw/zinc/25/75/82/553257582.db2.gz ZHAVJIRSPJDGBY-PSLXWICFSA-N -1 3 518.616 5.863 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009459800 553266899 /nfs/dbraw/zinc/26/68/99/553266899.db2.gz BZMBPRMDTKSKPJ-XMMPIXPASA-N -1 3 514.559 5.167 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009459801 553266911 /nfs/dbraw/zinc/26/69/11/553266911.db2.gz BZMBPRMDTKSKPJ-DEOSSOPVSA-N -1 3 514.559 5.167 50 30 KKEAHM CCOc1cc(Br)cc(/C=N/c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c1[O-] ZINC000009731116 553302465 /nfs/dbraw/zinc/30/24/65/553302465.db2.gz JDECAKRFBHYUII-RPPGKUMJSA-N -1 3 508.199 6.863 50 30 KKEAHM O=c1c(Cc2c(F)cccc2Cl)c([O-])c(/C=N/OCc2ccc(Cl)cc2Cl)cn1CCc1c[nH]c2ccccc12 ZINC000012961221 553431029 /nfs/dbraw/zinc/43/10/29/553431029.db2.gz BRDOSRDWIXIKDY-IRWBXMRWSA-N -1 3 598.889 7.519 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC(C)C)cc2)c1 ZINC000013553013 553470938 /nfs/dbraw/zinc/47/09/38/553470938.db2.gz YUWQSIFLCDEXMZ-VWLOTQADSA-N -1 3 514.603 6.183 50 30 KKEAHM CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1cc(C(=O)[O-])cs1)C[C@H]2c1ccc(C#N)cc1 ZINC000016052171 553555181 /nfs/dbraw/zinc/55/51/81/553555181.db2.gz NXNKJLOEGWSJGI-BKMJKUGQSA-N -1 3 555.443 5.062 50 30 in-vivo KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000016729749 553575992 /nfs/dbraw/zinc/57/59/92/553575992.db2.gz UZUKVNSHNBZMPL-QFIPXVFZSA-N -1 3 504.608 5.743 50 30 KKEAHM Cc1cccc(CCNC(=O)c2ccc3nc(C=C([O-])c4ccc(C5CCCCC5)cc4)c(=O)[nH]c3c2)c1 ZINC000020156505 553600250 /nfs/dbraw/zinc/60/02/50/553600250.db2.gz KHMKFUKZMMGNCV-BRPDVVIDSA-N -1 3 507.634 6.146 50 30 KKEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000018195390 553608642 /nfs/dbraw/zinc/60/86/42/553608642.db2.gz YJOGXCIDSALQIF-MHZLTWQESA-N -1 3 521.617 5.954 50 30 KKEAHM Ic1cccc(C=NN=c2nc(NN=Cc3cccc(I)c3)nc(N(c3ccccc3)c3ccccc3)[n-]2)c1 ZINC000095100416 553698983 /nfs/dbraw/zinc/69/89/83/553698983.db2.gz IDXRGAHDNHEGDN-CRDPYYQKSA-N -1 3 736.359 7.443 50 30 KKEAHM CC(C)c1ccc2c(c1)C(=N[N-]c1ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc1[N+](=O)[O-])C(=O)N2 ZINC000025388526 553806780 /nfs/dbraw/zinc/80/67/80/553806780.db2.gz BJHKTAAVJXGXPF-UHFFFAOYSA-N -1 3 513.963 5.590 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097952231 553814047 /nfs/dbraw/zinc/81/40/47/553814047.db2.gz IXWPOVFFVKJTNE-SANMLTNESA-N -1 3 542.613 5.970 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097952277 553814539 /nfs/dbraw/zinc/81/45/39/553814539.db2.gz DJMKUHYIKDHNGL-AREMUKBSSA-N -1 3 528.630 6.493 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097952394 553815405 /nfs/dbraw/zinc/81/54/05/553815405.db2.gz AMYANVBAHHNGTE-SANMLTNESA-N -1 3 528.630 6.493 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000097952538 553816636 /nfs/dbraw/zinc/81/66/36/553816636.db2.gz BAEDKALXBVIVJU-HSZRJFAPSA-N -1 3 549.446 6.467 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC(C)C)cc2)cc1C ZINC000097952541 553816694 /nfs/dbraw/zinc/81/66/94/553816694.db2.gz ZTQPLFQBUGFORM-SANMLTNESA-N -1 3 528.630 6.492 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000097952953 553818156 /nfs/dbraw/zinc/81/81/56/553818156.db2.gz QHYMFADKHGJUSJ-AREMUKBSSA-N -1 3 542.613 5.982 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000097955044 553828008 /nfs/dbraw/zinc/82/80/08/553828008.db2.gz VCPAFSTVRCEUTE-BZQUYTCOSA-N -1 3 528.586 5.425 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000097955042 553828043 /nfs/dbraw/zinc/82/80/43/553828043.db2.gz VCPAFSTVRCEUTE-MQNRADLISA-N -1 3 528.586 5.425 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000097955109 553828802 /nfs/dbraw/zinc/82/88/02/553828802.db2.gz CXPUNQIOJNZZPD-HMILPKGGSA-N -1 3 552.696 7.317 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000097955109 553828805 /nfs/dbraw/zinc/82/88/05/553828805.db2.gz CXPUNQIOJNZZPD-HMILPKGGSA-N -1 3 552.696 7.317 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(O)c(OCC)c3)sc2c1 ZINC000097955101 553828849 /nfs/dbraw/zinc/82/88/49/553828849.db2.gz WGCVCFRTSUQHMQ-RKOGDMNLSA-N -1 3 572.639 5.906 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097955261 553830647 /nfs/dbraw/zinc/83/06/47/553830647.db2.gz FSWZYYONRZLUSZ-DNOBIOAJSA-N -1 3 538.625 6.276 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097955295 553830989 /nfs/dbraw/zinc/83/09/89/553830989.db2.gz XIKOBSVLTLOWBK-WGDIFIGCSA-N -1 3 526.614 6.110 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097955669 553832793 /nfs/dbraw/zinc/83/27/93/553832793.db2.gz OZCGVPFPLKUTKR-CLYVBNDRSA-N -1 3 540.641 6.418 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(CC)cc3)sc2c1 ZINC000097955763 553833942 /nfs/dbraw/zinc/83/39/42/553833942.db2.gz BJMZJEDYOKHQIT-CRYYWNKWSA-N -1 3 540.641 6.364 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2Cc2ccco2)cc(Br)c1[O-] ZINC000027662409 553836196 /nfs/dbraw/zinc/83/61/96/553836196.db2.gz KPVOWYCPWDKODC-OAQYLSRUSA-N -1 3 512.356 5.152 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097967315 553916709 /nfs/dbraw/zinc/91/67/09/553916709.db2.gz CHMVSBHKVCKRGA-BGOLNKOXSA-N -1 3 612.748 7.597 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097967366 553917631 /nfs/dbraw/zinc/91/76/31/553917631.db2.gz OLYIFRFKODBTJX-LDLUVENISA-N -1 3 600.693 6.599 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000097967431 553918390 /nfs/dbraw/zinc/91/83/90/553918390.db2.gz PCYQOWCFDMYDAF-MHZLTWQESA-N -1 3 554.668 6.765 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000097967431 553918393 /nfs/dbraw/zinc/91/83/93/553918393.db2.gz PCYQOWCFDMYDAF-MHZLTWQESA-N -1 3 554.668 6.765 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097967490 553919278 /nfs/dbraw/zinc/91/92/78/553919278.db2.gz TWOHJPNVIDZPPN-QTEAWJPNSA-N -1 3 614.720 6.989 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097967598 553920567 /nfs/dbraw/zinc/92/05/67/553920567.db2.gz LMJKMAVCZXWNGS-PLTNMMHCSA-N -1 3 628.747 7.379 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097967718 553922149 /nfs/dbraw/zinc/92/21/49/553922149.db2.gz AKPYIBNLIPDZIL-WENCNXQZSA-N -1 3 598.721 7.289 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097967745 553922759 /nfs/dbraw/zinc/92/27/59/553922759.db2.gz CUMUMGYDMBJQRI-HMILPKGGSA-N -1 3 554.668 6.890 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1 ZINC000097967779 553923021 /nfs/dbraw/zinc/92/30/21/553923021.db2.gz ANYVRNIVOJHQBM-XSJBNIOMSA-N -1 3 662.764 7.779 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000097967816 553923546 /nfs/dbraw/zinc/92/35/46/553923546.db2.gz XQBAFDRHSSGQHK-GEFUHLBYSA-N -1 3 604.684 6.990 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097967799 553923574 /nfs/dbraw/zinc/92/35/74/553923574.db2.gz XXUBZLYDLVEBPR-XBBWARJSSA-N -1 3 584.694 6.980 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097967843 553924015 /nfs/dbraw/zinc/92/40/15/553924015.db2.gz BZMSPPBTQPMMFS-KWMCUTETSA-N -1 3 570.667 6.590 50 30 KKEAHM O=C([N-]Cc1ccccc1)[C@@H](C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2ccco2)O1)C(NC(=O)c1ccco1)(C(F)(F)F)C(F)(F)F ZINC000033354980 553932718 /nfs/dbraw/zinc/93/27/18/553932718.db2.gz JBDJVNMNTRHWGL-INIZCTEOSA-N -1 3 692.413 6.095 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5ccc(Br)o5)cc4C(F)(F)F)c3Br)sc2C1 ZINC000033355559 553935446 /nfs/dbraw/zinc/93/54/46/553935446.db2.gz IVBNDNBKMPZZSG-LLVKDONJSA-N -1 3 671.337 7.870 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097969185 553937692 /nfs/dbraw/zinc/93/76/92/553937692.db2.gz SOYJOHFNSKEMJZ-SOKVYYICSA-N -1 3 556.640 6.200 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@H]1c1ccc(Br)cc1 ZINC000097969260 553938786 /nfs/dbraw/zinc/93/87/86/553938786.db2.gz QZMURKYLBAEDHH-LMAJSVEBSA-N -1 3 586.223 6.236 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@@H](c2ccc(Br)cc2)C1=C([O-])C=Cc1ccccc1 ZINC000097969260 553938788 /nfs/dbraw/zinc/93/87/88/553938788.db2.gz QZMURKYLBAEDHH-LMAJSVEBSA-N -1 3 586.223 6.236 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969581 553942454 /nfs/dbraw/zinc/94/24/54/553942454.db2.gz VNRUWBAMHCCOSQ-APYJYERMSA-N -1 3 626.775 7.987 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097969607 553943004 /nfs/dbraw/zinc/94/30/04/553943004.db2.gz WWYFWOHMVRIIKD-XDBZFTIUSA-N -1 3 568.651 6.366 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969657 553943445 /nfs/dbraw/zinc/94/34/45/553943445.db2.gz PFNATTCVDSWBML-KEEVHDRGSA-N -1 3 596.705 6.983 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097969715 553944150 /nfs/dbraw/zinc/94/41/50/553944150.db2.gz UQRHJUPLFOVOGR-CRYYWNKWSA-N -1 3 556.640 6.118 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000097969752 553944449 /nfs/dbraw/zinc/94/44/49/553944449.db2.gz ZRFJLQRLQWVIBJ-JCOAXYOVSA-N -1 3 588.685 7.290 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000097969765 553944747 /nfs/dbraw/zinc/94/47/47/553944747.db2.gz OLPMHUOXIYCYMM-QTEAWJPNSA-N -1 3 590.657 7.204 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000097969755 553944755 /nfs/dbraw/zinc/94/47/55/553944755.db2.gz ZRFJLQRLQWVIBJ-UKPGIYTDSA-N -1 3 588.685 7.290 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097969984 553947665 /nfs/dbraw/zinc/94/76/65/553947665.db2.gz QYCCUQNGZKWEFR-MNAQKMTRSA-N -1 3 642.774 7.769 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097970041 553948408 /nfs/dbraw/zinc/94/84/08/553948408.db2.gz FFDKEYQNLJXYEG-WRGVRERRSA-N -1 3 598.721 7.370 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097970043 553948631 /nfs/dbraw/zinc/94/86/31/553948631.db2.gz FFDKEYQNLJXYEG-KEEVHDRGSA-N -1 3 598.721 7.370 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000097970092 553949508 /nfs/dbraw/zinc/94/95/08/553949508.db2.gz ZQCDVDKJXAEKPK-ROTAYESASA-N -1 3 612.748 7.535 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970142 553950006 /nfs/dbraw/zinc/95/00/06/553950006.db2.gz IHLFPWCEMTYDJB-JMQGSBJISA-N -1 3 570.667 6.427 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000097970208 553950886 /nfs/dbraw/zinc/95/08/86/553950886.db2.gz TZUOXWWBQWPETP-DHYKOVJISA-N -1 3 632.738 7.689 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097970319 553952608 /nfs/dbraw/zinc/95/26/08/553952608.db2.gz RSYQNEDZBUBQHZ-JRPXNJEYSA-N -1 3 582.722 7.588 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097970319 553952610 /nfs/dbraw/zinc/95/26/10/553952610.db2.gz RSYQNEDZBUBQHZ-JRPXNJEYSA-N -1 3 582.722 7.588 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970594 553956382 /nfs/dbraw/zinc/95/63/82/553956382.db2.gz LKRAGZFDSDNDEA-ROTAYESASA-N -1 3 612.748 7.597 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097970656 553957072 /nfs/dbraw/zinc/95/70/72/553957072.db2.gz ZGJSBRDOXJCQBQ-NDEPHWFRSA-N -1 3 610.732 7.206 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000097970660 553957224 /nfs/dbraw/zinc/95/72/24/553957224.db2.gz PXYVXUHYEVJBPG-GKVSMKOHSA-N -1 3 558.656 6.024 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccc(OCc4ccccc4)c3)nc2c(C)c1 ZINC000097970689 553957454 /nfs/dbraw/zinc/95/74/54/553957454.db2.gz YTBXSWFUEPUAKW-WJOKGBTCSA-N -1 3 604.684 7.046 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCCC(C)C ZINC000097970726 553957978 /nfs/dbraw/zinc/95/79/78/553957978.db2.gz QVRWSTINTZPUET-PKHCJMHPSA-N -1 3 628.747 7.235 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098036910 554121078 /nfs/dbraw/zinc/12/10/78/554121078.db2.gz IBZGEZMQPPGJEM-IDISGSTGSA-N -1 3 523.589 5.670 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2ccc(OCc3ccccc3)cc2)cc1OC ZINC000098036910 554121081 /nfs/dbraw/zinc/12/10/81/554121081.db2.gz IBZGEZMQPPGJEM-IDISGSTGSA-N -1 3 523.589 5.670 50 30 KKEAHM CCOC(=O)[C@]([N-]c1ccc(OC(F)(F)F)cc1)(NC(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000098042925 554123195 /nfs/dbraw/zinc/12/31/95/554123195.db2.gz OZQGYYGFACAQOS-KRWDZBQOSA-N -1 3 518.332 5.268 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC=C)cc3C)[C@@H]2c2ccc(C)cc2)nc1C ZINC000098046322 554137985 /nfs/dbraw/zinc/13/79/85/554137985.db2.gz DUCIHIXAEGZUFJ-DEOSSOPVSA-N -1 3 544.629 5.759 50 30 KKEAHM COc1ccc(/C=N/c2ccc(S(=O)(=O)c3ccc(/N=C/c4cc(Br)ccc4[O-])cc3)cc2)cc1C ZINC000100036647 554190887 /nfs/dbraw/zinc/19/08/87/554190887.db2.gz MYAATMAEQWLBHQ-HRTPUDOWSA-N -1 3 563.473 6.806 50 30 KKEAHM COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)cc(I)c1[O-] ZINC000100077786 554205092 /nfs/dbraw/zinc/20/50/92/554205092.db2.gz MLKJSKIPHVRBTE-BBWXTVSKSA-N -1 3 520.392 5.552 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100077311 554205143 /nfs/dbraw/zinc/20/51/43/554205143.db2.gz OSHRVAZBLVYRAC-GYCJOSAFSA-N -1 3 560.872 6.130 50 30 KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)Nc2ccccc2Br)n1 ZINC000100120161 554224107 /nfs/dbraw/zinc/22/41/07/554224107.db2.gz UDQDCWSOHJKMCJ-OTNCWRBYSA-N -1 3 603.521 5.049 50 30 KKEAHM Cc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000100229712 554255052 /nfs/dbraw/zinc/25/50/52/554255052.db2.gz HBRBGXPEAKPRRO-QHCPKHFHSA-N -1 3 561.409 5.571 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2ccc(I)cc2)c(OC)c1 ZINC000100331882 554314031 /nfs/dbraw/zinc/31/40/31/554314031.db2.gz NDRIKWDYFCQXPW-HRDREGIBSA-N -1 3 567.379 5.491 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccc(I)cc2)c(OC)c1 ZINC000100331882 554314035 /nfs/dbraw/zinc/31/40/35/554314035.db2.gz NDRIKWDYFCQXPW-HRDREGIBSA-N -1 3 567.379 5.491 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000053292120 554332417 /nfs/dbraw/zinc/33/24/17/554332417.db2.gz XUWNUVHMNCPFGH-HHHXNRCGSA-N -1 3 572.639 5.875 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053306165 554333500 /nfs/dbraw/zinc/33/35/00/554333500.db2.gz OCHLNDFNPHNFBB-DEOSSOPVSA-N -1 3 535.021 6.367 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000053306290 554333507 /nfs/dbraw/zinc/33/35/07/554333507.db2.gz RSGWAGAPLZXVFR-PMERELPUSA-N -1 3 590.657 6.738 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000053307122 554334698 /nfs/dbraw/zinc/33/46/98/554334698.db2.gz MJHMUYPLHVPMRY-DEOSSOPVSA-N -1 3 529.574 6.003 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000053336169 554341589 /nfs/dbraw/zinc/34/15/89/554341589.db2.gz LBSUXIAXGXSGIQ-MQNRADLISA-N -1 3 531.033 6.618 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000053336869 554341930 /nfs/dbraw/zinc/34/19/30/554341930.db2.gz ARVUTJUCXDOALP-KWMCUTETSA-N -1 3 570.667 6.508 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000053340098 554343833 /nfs/dbraw/zinc/34/38/33/554343833.db2.gz SWURJMMSXFHDAF-RUZDIDTESA-N -1 3 528.586 5.558 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000100552362 554415102 /nfs/dbraw/zinc/41/51/02/554415102.db2.gz AUQWYBAKCDNTOD-DFXYEROKSA-N -1 3 590.072 6.047 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100562442 554418732 /nfs/dbraw/zinc/41/87/32/554418732.db2.gz LQNXCHSXPRFQIS-HFJWLAOPSA-N -1 3 588.926 6.768 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100562443 554418757 /nfs/dbraw/zinc/41/87/57/554418757.db2.gz LQNXCHSXPRFQIS-DWXRJYCRSA-N -1 3 588.926 6.768 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000100574834 554422787 /nfs/dbraw/zinc/42/27/87/554422787.db2.gz ISIFQGNQYPHJJI-ACSYHNTCSA-N -1 3 610.545 6.800 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000059706317 554425974 /nfs/dbraw/zinc/42/59/74/554425974.db2.gz NQNFBJVDSBFERH-WHLCRQNOSA-N -1 3 614.964 7.444 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100587974 554427037 /nfs/dbraw/zinc/42/70/37/554427037.db2.gz LVHHEKUPNJQJQM-XBBWARJSSA-N -1 3 626.544 6.418 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100588030 554427463 /nfs/dbraw/zinc/42/74/63/554427463.db2.gz DSRPAMMUSFLZJP-CLYVBNDRSA-N -1 3 600.506 5.884 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100588302 554427910 /nfs/dbraw/zinc/42/79/10/554427910.db2.gz RDPGDHVHHQKNHS-LMKMVOKYSA-N -1 3 572.452 5.105 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000100593371 554429419 /nfs/dbraw/zinc/42/94/19/554429419.db2.gz UWEVPHGZEHMWST-QLXKLKPCSA-N -1 3 586.479 5.495 50 30 KKEAHM CCCCCCCCCCCCCCOC(=O)c1cc2cc(/N=N/c3cccc4cccc([O-])c43)ccc2[nH]1 ZINC000100669529 554440696 /nfs/dbraw/zinc/44/06/96/554440696.db2.gz CDPRIEUJTXFRHR-ULDVOPSXSA-N -1 3 527.709 10.300 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000059844543 554448126 /nfs/dbraw/zinc/44/81/26/554448126.db2.gz IMODBXUNSJNCNZ-SSOJOUAXSA-N -1 3 556.453 5.485 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000100691570 554450198 /nfs/dbraw/zinc/45/01/98/554450198.db2.gz OBBARAORXXPLLL-XHCCPWGMSA-N -1 3 572.123 6.111 50 30 KKEAHM CCOc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)c1 ZINC000100866300 554497142 /nfs/dbraw/zinc/49/71/42/554497142.db2.gz KKHWFDPCXBCKEQ-HKBQPEDESA-N -1 3 606.700 7.374 50 30 KKEAHM Cc1ccc(C)c(C([O-])=C2C(=O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4Cl)s3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000100868538 554497548 /nfs/dbraw/zinc/49/75/48/554497548.db2.gz FGGXAUKILYLZIU-SANMLTNESA-N -1 3 624.615 8.660 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101069783 554574090 /nfs/dbraw/zinc/57/40/90/554574090.db2.gz QVOMZPVTXSFSIX-MOBKVPTQSA-N -1 3 519.420 6.302 50 30 KKEAHM Cc1ccc(Cl)cc1N=C1C=C([N-]S(=O)(=O)c2ccc(Br)cc2)c2ccccc2C1=O ZINC000101081067 554578931 /nfs/dbraw/zinc/57/89/31/554578931.db2.gz BIKIIKRVHAYSDV-MEFGMAGPSA-N -1 3 515.816 5.781 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000101162981 554660605 /nfs/dbraw/zinc/66/06/05/554660605.db2.gz PGYQQEYWYHVHOW-OXSPQAICSA-N -1 3 584.507 6.265 50 30 biogenic,in-vitro KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000101218400 554685472 /nfs/dbraw/zinc/68/54/72/554685472.db2.gz BAWREZYJZHAZFV-GDJIYFAZSA-N -1 3 630.532 5.510 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2ccc(C)cc2)nc1C ZINC000101276789 554703193 /nfs/dbraw/zinc/70/31/93/554703193.db2.gz SLJYPJFFKLYQKB-TXTDGAROSA-N -1 3 594.689 6.616 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000101313670 554722239 /nfs/dbraw/zinc/72/22/39/554722239.db2.gz PTRACXRQXCDCRQ-DDLGZMGRSA-N -1 3 552.652 6.428 50 30 KKEAHM C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000101313670 554722240 /nfs/dbraw/zinc/72/22/40/554722240.db2.gz PTRACXRQXCDCRQ-DDLGZMGRSA-N -1 3 552.652 6.428 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000101316570 554723727 /nfs/dbraw/zinc/72/37/27/554723727.db2.gz UYCHDWNIUWOMOU-FPRSLYQBSA-N -1 3 568.651 6.210 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@H]2c1cc(Br)ccc1O ZINC000102047901 554870428 /nfs/dbraw/zinc/87/04/28/554870428.db2.gz IZUGUTBOFWNZAF-JLCFBVMHSA-N -1 3 534.435 5.653 50 30 KKEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC ZINC000102050991 554871214 /nfs/dbraw/zinc/87/12/14/554871214.db2.gz RIOYPUSRGAASFA-FYSMJZIKSA-N -1 3 529.618 5.211 50 30 KKEAHM CCC(C)(C)[C@H]1CCc2sc3ncnc(NN=Cc4cc(Br)cc(Br)c4[O-])c3c2C1 ZINC000102304483 554908885 /nfs/dbraw/zinc/90/88/85/554908885.db2.gz AGSYYQMKPICIEZ-GOFCGAQMSA-N -1 3 552.336 6.909 50 30 KKEAHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C(/c1ccc(Cl)cc1)N1CCCCC1 ZINC000102313159 554910028 /nfs/dbraw/zinc/91/00/28/554910028.db2.gz APEPVDLYTWKTAD-HYOGKJQXSA-N -1 3 526.231 7.888 50 30 KKEAHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C(/c1ccc(OC)c(OC)c1)N1CCCCC1 ZINC000102313156 554910048 /nfs/dbraw/zinc/91/00/48/554910048.db2.gz WBANCMPLLXJXKZ-KTMFPKCZSA-N -1 3 551.838 7.252 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OC ZINC000102497062 554941038 /nfs/dbraw/zinc/94/10/38/554941038.db2.gz HNLAVBQMDKFAEW-SBXHHDGASA-N -1 3 516.575 5.339 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OC ZINC000102497069 554941079 /nfs/dbraw/zinc/94/10/79/554941079.db2.gz HNLAVBQMDKFAEW-NXLSWJSLSA-N -1 3 516.575 5.339 50 30 KKEAHM COc1ccccc1[C@H]1C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000102515890 554947834 /nfs/dbraw/zinc/94/78/34/554947834.db2.gz ITCVHJMQILTQIH-BUANBSPESA-N -1 3 504.995 6.201 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102524060 554950885 /nfs/dbraw/zinc/95/08/85/554950885.db2.gz BXWOXQDHBZTYLR-SBXHHDGASA-N -1 3 502.567 6.159 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102525059 554951597 /nfs/dbraw/zinc/95/15/97/554951597.db2.gz WPYOIDPYEVCQQK-KQAPWQHSSA-N -1 3 500.595 6.802 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102525059 554951600 /nfs/dbraw/zinc/95/16/00/554951600.db2.gz WPYOIDPYEVCQQK-KQAPWQHSSA-N -1 3 500.595 6.802 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)cc3C)[C@H]2c2ccc(CC)cc2)nc1C ZINC000102526342 554952171 /nfs/dbraw/zinc/95/21/71/554952171.db2.gz QVRVMMYEBJPTOG-DFXXOVSGSA-N -1 3 596.705 6.704 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102529184 554953045 /nfs/dbraw/zinc/95/30/45/554953045.db2.gz AQADGKGACMKFLG-SBXHHDGASA-N -1 3 516.619 6.520 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000102532255 554954247 /nfs/dbraw/zinc/95/42/47/554954247.db2.gz GGBDHJHXLWDZII-ZHHPLPSFSA-N -1 3 508.596 5.192 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102539791 554957014 /nfs/dbraw/zinc/95/70/14/554957014.db2.gz SUBHSHGZFYTVOM-XXASTYAFSA-N -1 3 526.658 7.062 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102539791 554957016 /nfs/dbraw/zinc/95/70/16/554957016.db2.gz SUBHSHGZFYTVOM-XXASTYAFSA-N -1 3 526.658 7.062 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000102547356 554959990 /nfs/dbraw/zinc/95/99/90/554959990.db2.gz YQGVPOXGPYWRII-GAPOMRBKSA-N -1 3 574.655 5.882 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102549151 554960868 /nfs/dbraw/zinc/96/08/68/554960868.db2.gz GBZCFLCEYJTHQB-UJWLLDLUSA-N -1 3 526.614 5.817 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000102553455 554963121 /nfs/dbraw/zinc/96/31/21/554963121.db2.gz LRFZTOTWTQMKBZ-JUQULXIISA-N -1 3 556.640 5.967 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(Br)cc3)sc2c1 ZINC000102553802 554963447 /nfs/dbraw/zinc/96/34/47/554963447.db2.gz UVZJCMZPIMCJNB-HALAOQOWSA-N -1 3 561.457 6.317 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102556534 554964666 /nfs/dbraw/zinc/96/46/66/554964666.db2.gz KPTNLZOWTILMRI-NBXYUPGTSA-N -1 3 612.748 7.522 50 30 KKEAHM Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(C(C)(C)C)cc3)cc2)c1 ZINC000102602604 554977995 /nfs/dbraw/zinc/97/79/95/554977995.db2.gz UPSVQCFJHVINHM-ONQGDUAMSA-N -1 3 538.669 6.954 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102651260 554995951 /nfs/dbraw/zinc/99/59/51/554995951.db2.gz XZGGZDVIOWDSBP-SASZYUHJSA-N -1 3 554.668 6.652 50 30 KKEAHM CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102651260 554995953 /nfs/dbraw/zinc/99/59/53/554995953.db2.gz XZGGZDVIOWDSBP-SASZYUHJSA-N -1 3 554.668 6.652 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 ZINC000102651911 554996251 /nfs/dbraw/zinc/99/62/51/554996251.db2.gz BTXSXCSASFVQMM-JFTLGNCFSA-N -1 3 528.586 5.350 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccs3)sc2c1 ZINC000102652741 554996857 /nfs/dbraw/zinc/99/68/57/554996857.db2.gz QNMGGBKRSFNCRR-CHDCXXRXSA-N -1 3 518.616 5.706 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102653931 554997383 /nfs/dbraw/zinc/99/73/83/554997383.db2.gz PLMMJNOPBRXDEX-WKUSSTJHSA-N -1 3 570.667 6.434 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3F)sc2c1 ZINC000102654585 554997705 /nfs/dbraw/zinc/99/77/05/554997705.db2.gz CFTDZQANBPBEHM-BBHOXHGRSA-N -1 3 500.551 5.694 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(Br)c3)sc2c1 ZINC000102654788 554997786 /nfs/dbraw/zinc/99/77/86/554997786.db2.gz OTCXKTNBYVXJDY-BBHOXHGRSA-N -1 3 561.457 6.317 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102694129 555009594 /nfs/dbraw/zinc/00/95/94/555009594.db2.gz BCTWYBKXENCARJ-BUANBSPESA-N -1 3 515.547 5.456 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102694655 555009773 /nfs/dbraw/zinc/00/97/73/555009773.db2.gz ZEMMNNBTMADIGX-IUKMQXEJSA-N -1 3 530.602 5.647 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102700074 555012647 /nfs/dbraw/zinc/01/26/47/555012647.db2.gz WXBGRRDNWFQYRK-DHJMZRGKSA-N -1 3 526.658 6.846 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102700074 555012648 /nfs/dbraw/zinc/01/26/48/555012648.db2.gz WXBGRRDNWFQYRK-DHJMZRGKSA-N -1 3 526.658 6.846 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000102703275 555013400 /nfs/dbraw/zinc/01/34/00/555013400.db2.gz HDIPAOWJGIRTHV-NPJIAGGLSA-N -1 3 546.601 5.265 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000102703269 555013413 /nfs/dbraw/zinc/01/34/13/555013413.db2.gz HDIPAOWJGIRTHV-IUKMQXEJSA-N -1 3 546.601 5.265 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102703340 555013634 /nfs/dbraw/zinc/01/36/34/555013634.db2.gz QSRCBYXHVURPQA-CZNAVJSXSA-N -1 3 526.658 6.846 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102703340 555013636 /nfs/dbraw/zinc/01/36/36/555013636.db2.gz QSRCBYXHVURPQA-CZNAVJSXSA-N -1 3 526.658 6.846 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102709898 555016148 /nfs/dbraw/zinc/01/61/48/555016148.db2.gz AMAYZDHTHMIRNY-NXLSWJSLSA-N -1 3 514.603 5.811 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102711311 555016739 /nfs/dbraw/zinc/01/67/39/555016739.db2.gz PYUVVAGUTZDGQO-NPJIAGGLSA-N -1 3 517.050 7.262 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102711401 555016792 /nfs/dbraw/zinc/01/67/92/555016792.db2.gz IATIELKGORBCNB-SBXHHDGASA-N -1 3 530.602 5.511 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102713001 555017665 /nfs/dbraw/zinc/01/76/65/555017665.db2.gz IAHOWCDSXORBHR-XXASTYAFSA-N -1 3 540.685 7.154 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102713001 555017668 /nfs/dbraw/zinc/01/76/68/555017668.db2.gz IAHOWCDSXORBHR-XXASTYAFSA-N -1 3 540.685 7.154 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000102715655 555018604 /nfs/dbraw/zinc/01/86/04/555018604.db2.gz GAECCLWPIJRYMC-IUKMQXEJSA-N -1 3 530.602 5.565 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102715704 555018620 /nfs/dbraw/zinc/01/86/20/555018620.db2.gz GJBCNQCUDZVPOI-DHJMZRGKSA-N -1 3 544.629 5.874 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(Br)c2)cc1C ZINC000102722379 555020338 /nfs/dbraw/zinc/02/03/38/555020338.db2.gz BXOUXJGVUYHWIJ-ZHHPLPSFSA-N -1 3 549.446 6.311 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102725390 555021182 /nfs/dbraw/zinc/02/11/82/555021182.db2.gz KNIGUXYCCUAKRB-UVDRRRQGSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102725390 555021185 /nfs/dbraw/zinc/02/11/85/555021185.db2.gz KNIGUXYCCUAKRB-UVDRRRQGSA-N -1 3 500.576 5.557 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000102735535 555025860 /nfs/dbraw/zinc/02/58/60/555025860.db2.gz AKWSCRIRFNPPCA-RIEKNRFYSA-N -1 3 588.685 7.133 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102770997 555059079 /nfs/dbraw/zinc/05/90/79/555059079.db2.gz SDQVOKRJKRZQHH-VURVUJTCSA-N -1 3 538.669 6.986 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102770997 555059080 /nfs/dbraw/zinc/05/90/80/555059080.db2.gz SDQVOKRJKRZQHH-VURVUJTCSA-N -1 3 538.669 6.986 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(Cl)cc3)sc2c1 ZINC000102771045 555059254 /nfs/dbraw/zinc/05/92/54/555059254.db2.gz MBJZNLIDCLIYCQ-HALAOQOWSA-N -1 3 517.006 6.208 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(F)cc3)sc2c1 ZINC000102771097 555059444 /nfs/dbraw/zinc/05/94/44/555059444.db2.gz NEUPCNMNHRUGAP-BBHOXHGRSA-N -1 3 500.551 5.694 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102858614 555089381 /nfs/dbraw/zinc/08/93/81/555089381.db2.gz WHOXZLUZWAOROY-ZZIWUOEGSA-N -1 3 518.566 5.696 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102858605 555089465 /nfs/dbraw/zinc/08/94/65/555089465.db2.gz QYUMPHVXVQYJHS-QKJBWNOYSA-N -1 3 560.628 5.574 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102862318 555092337 /nfs/dbraw/zinc/09/23/37/555092337.db2.gz CXUTYIVVJTYLKS-NXLSWJSLSA-N -1 3 500.576 5.638 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102863922 555093522 /nfs/dbraw/zinc/09/35/22/555093522.db2.gz QIOPTIXIOAJOMV-UVDRRRQGSA-N -1 3 535.021 6.210 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000102866849 555095999 /nfs/dbraw/zinc/09/59/99/555095999.db2.gz JFNDIMOFRWZJEN-HAQIDCBSSA-N -1 3 528.586 5.269 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000102866872 555096437 /nfs/dbraw/zinc/09/64/37/555096437.db2.gz AHEMDIMHMSFVOL-RFAFYKRUSA-N -1 3 542.613 5.653 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102867237 555096670 /nfs/dbraw/zinc/09/66/70/555096670.db2.gz KXUKOWRWRPGNAR-IKZPYDRGSA-N -1 3 556.640 6.043 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1OC ZINC000102868110 555097550 /nfs/dbraw/zinc/09/75/50/555097550.db2.gz CWNYWXMWKHZHJG-CJJGVWJISA-N -1 3 544.629 5.901 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102869030 555098173 /nfs/dbraw/zinc/09/81/73/555098173.db2.gz XLAUWZKVJTVGLL-QNIVJUIWSA-N -1 3 512.587 5.563 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102869377 555098743 /nfs/dbraw/zinc/09/87/43/555098743.db2.gz DIIWPGNAYVFXFS-DDLGZMGRSA-N -1 3 554.668 6.652 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102870035 555099676 /nfs/dbraw/zinc/09/96/76/555099676.db2.gz DINGZXPGZDTWAZ-FSDXSRJSSA-N -1 3 540.597 5.341 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000102870173 555100416 /nfs/dbraw/zinc/10/04/16/555100416.db2.gz XVIZRDQQAZZLMS-WREUJOMVSA-N -1 3 618.711 7.224 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102877789 555107177 /nfs/dbraw/zinc/10/71/77/555107177.db2.gz IJIXAZOAGVFCFS-UVDRRRQGSA-N -1 3 530.602 5.565 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102880145 555108946 /nfs/dbraw/zinc/10/89/46/555108946.db2.gz OFKUGTQSEKNOPM-NPJIAGGLSA-N -1 3 514.603 6.063 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102880148 555109032 /nfs/dbraw/zinc/10/90/32/555109032.db2.gz OFKUGTQSEKNOPM-IUKMQXEJSA-N -1 3 514.603 6.063 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102880757 555109525 /nfs/dbraw/zinc/10/95/25/555109525.db2.gz XJVLEWUUKQLWHB-SBXHHDGASA-N -1 3 500.595 6.668 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102883657 555111908 /nfs/dbraw/zinc/11/19/08/555111908.db2.gz GPHGQMFRBNRSMD-AZIATFRCSA-N -1 3 626.775 7.831 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102883660 555111973 /nfs/dbraw/zinc/11/19/73/555111973.db2.gz GPHGQMFRBNRSMD-VSFGEHDGSA-N -1 3 626.775 7.831 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102883659 555112086 /nfs/dbraw/zinc/11/20/86/555112086.db2.gz GPHGQMFRBNRSMD-NMBCHZPXSA-N -1 3 626.775 7.831 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000102883824 555112304 /nfs/dbraw/zinc/11/23/04/555112304.db2.gz GKKKHLFDZCVXIK-CNVPOXKWSA-N -1 3 612.748 7.296 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102884409 555113508 /nfs/dbraw/zinc/11/35/08/555113508.db2.gz URQDIUNGHVBFOQ-AMKIGSDESA-N -1 3 526.614 5.953 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102885007 555114892 /nfs/dbraw/zinc/11/48/92/555114892.db2.gz ITTVUIGMSANNNE-XVTRYDTASA-N -1 3 526.614 5.953 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102885370 555115561 /nfs/dbraw/zinc/11/55/61/555115561.db2.gz MIVRXKBUTRHKOW-NXLSWJSLSA-N -1 3 514.559 5.011 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(O)c3)sc2c1 ZINC000102887390 555119322 /nfs/dbraw/zinc/11/93/22/555119322.db2.gz OZTDYJQKQYADMJ-HAQIDCBSSA-N -1 3 528.586 5.350 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102888173 555120712 /nfs/dbraw/zinc/12/07/12/555120712.db2.gz LUCRLSAIIVDYBP-DDLSXHCZSA-N -1 3 598.721 7.214 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102888079 555120866 /nfs/dbraw/zinc/12/08/66/555120866.db2.gz RULBUNOIEMKQIE-CGKJMNDRSA-N -1 3 528.586 5.263 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000102888238 555121129 /nfs/dbraw/zinc/12/11/29/555121129.db2.gz RJMHYKFXRBVHFH-VGZNNGDKSA-N -1 3 598.721 7.214 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102888352 555121412 /nfs/dbraw/zinc/12/14/12/555121412.db2.gz RSYXPQOEMXIMBO-GAPOMRBKSA-N -1 3 542.613 5.709 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102888958 555122913 /nfs/dbraw/zinc/12/29/13/555122913.db2.gz KNSUYLYMJSHKMK-PNHZJWGWSA-N -1 3 532.618 5.311 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000102889736 555124244 /nfs/dbraw/zinc/12/42/44/555124244.db2.gz SMDXLISVZLECHP-HWTUVFLMSA-N -1 3 584.694 6.824 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000102889731 555124277 /nfs/dbraw/zinc/12/42/77/555124277.db2.gz SMDXLISVZLECHP-LHKMDIPOSA-N -1 3 584.694 6.824 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000102889733 555124331 /nfs/dbraw/zinc/12/43/31/555124331.db2.gz SMDXLISVZLECHP-QMDVFYPZSA-N -1 3 584.694 6.824 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102891093 555126808 /nfs/dbraw/zinc/12/68/08/555126808.db2.gz AIVIMROTDBANQX-WKUSSTJHSA-N -1 3 554.668 6.768 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102891723 555127767 /nfs/dbraw/zinc/12/77/67/555127767.db2.gz ZPMZTXJZJBEZDK-TVXPFAQOSA-N -1 3 526.614 5.953 50 30 KKEAHM CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102891723 555127771 /nfs/dbraw/zinc/12/77/71/555127771.db2.gz ZPMZTXJZJBEZDK-TVXPFAQOSA-N -1 3 526.614 5.953 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000102892336 555128382 /nfs/dbraw/zinc/12/83/82/555128382.db2.gz URNKHSBUPCXBEN-HALAOQOWSA-N -1 3 532.618 5.393 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102892466 555128698 /nfs/dbraw/zinc/12/86/98/555128698.db2.gz XOSZUOHTEKFQFC-QNIVJUIWSA-N -1 3 512.587 5.563 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102892468 555128762 /nfs/dbraw/zinc/12/87/62/555128762.db2.gz XOSZUOHTEKFQFC-OGHRCCBNSA-N -1 3 512.587 5.563 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102894952 555133398 /nfs/dbraw/zinc/13/33/98/555133398.db2.gz GKRGJUMFTXSWCZ-SLPYKNDMSA-N -1 3 600.693 6.498 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102895931 555135529 /nfs/dbraw/zinc/13/55/29/555135529.db2.gz YUOJAGQCIDNURX-QMNXYOJKSA-N -1 3 598.721 7.132 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCC)c3)sc2c1 ZINC000102896375 555136310 /nfs/dbraw/zinc/13/63/10/555136310.db2.gz GDMNMSWSHAUXTE-OFNYXUPYSA-N -1 3 556.640 6.043 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102925050 555149379 /nfs/dbraw/zinc/14/93/79/555149379.db2.gz JRLQBPCKLQQCMT-NPJIAGGLSA-N -1 3 530.602 5.647 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102925296 555149428 /nfs/dbraw/zinc/14/94/28/555149428.db2.gz VKIMLZIWLKZUOU-ZZIWUOEGSA-N -1 3 519.022 6.592 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102925301 555149671 /nfs/dbraw/zinc/14/96/71/555149671.db2.gz VKIMLZIWLKZUOU-UVDRRRQGSA-N -1 3 519.022 6.592 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102929685 555155523 /nfs/dbraw/zinc/15/55/23/555155523.db2.gz DZHBHQLEOBIKCH-ZZIWUOEGSA-N -1 3 529.574 5.846 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3nc4nc(-c5ccccc5)cc(C(F)(F)F)n4c3Cl)sc2C1 ZINC000137016991 571449942 /nfs/dbraw/zinc/44/99/42/571449942.db2.gz HTJCZWFXEWODDU-HNNXBMFYSA-N -1 3 558.029 7.405 50 30 KKEAHM COc1ccc(C(O[C@H]2C[C@H](n3cnc4c3nc[n-]c4=O)O[C@@H]2CO[P@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000150344943 571459566 /nfs/dbraw/zinc/45/95/66/571459566.db2.gz NWEBHSTVAZOVAY-VMXYUNNDSA-N -1 3 770.824 7.388 50 30 KKEAHM CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[n-]2)c1 ZINC000150390479 571472818 /nfs/dbraw/zinc/47/28/18/571472818.db2.gz YSAPHJWRIMKMJN-UHFFFAOYSA-N -1 3 670.553 11.663 50 30 KKEAHM Cc1ccc(S(=O)(=O)[N-][C@]2(Nc3ccc(Br)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1 ZINC000150396760 571476659 /nfs/dbraw/zinc/47/66/59/571476659.db2.gz KTRDFSBJTBCQAG-GOSISDBHSA-N -1 3 642.013 6.464 50 30 KKEAHM C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)[N-]c3ccccc3Cl)c2)c1 ZINC000150408318 571480702 /nfs/dbraw/zinc/48/07/02/571480702.db2.gz GVRUBPFRDSUQJT-UHFFFAOYSA-N -1 3 697.235 5.620 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000150435424 571495589 /nfs/dbraw/zinc/49/55/89/571495589.db2.gz KMDPUFFMEZVRFZ-CYNIHOGXSA-N -1 3 646.765 7.841 50 30 KKEAHM [O-]c1c(I)cc(I)cc1/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000150440707 571498028 /nfs/dbraw/zinc/49/80/28/571498028.db2.gz UGNCPQUPIVIIDL-JFLMPSFJSA-N -1 3 621.260 5.323 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000150457045 571504825 /nfs/dbraw/zinc/50/48/25/571504825.db2.gz FZIFKBJLIYHAAG-WREUJOMVSA-N -1 3 642.774 7.612 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150509646 571519582 /nfs/dbraw/zinc/51/95/82/571519582.db2.gz ORLUHVRMNFWKHC-WRGVRERRSA-N -1 3 640.571 6.808 50 30 KKEAHM CCOC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N=Cc1c([O-])ccc2ccccc21 ZINC000252606662 572267935 /nfs/dbraw/zinc/26/79/35/572267935.db2.gz GUCWSWZENXXPHH-UHFFFAOYSA-N -1 3 528.633 8.416 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NCc2cc3c(cc2Br)OCO3)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000252609344 572268022 /nfs/dbraw/zinc/26/80/22/572268022.db2.gz HRZUZCZWFTVZTL-UHFFFAOYSA-N -1 3 585.463 5.867 50 30 KKEAHM Cc1ccc(N=C2S/C(=C\c3cc([O-])ccc3Br)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000252609510 572268099 /nfs/dbraw/zinc/26/80/99/572268099.db2.gz HTQDMQNHDRYZHC-HSWHWTNLSA-N -1 3 507.453 7.197 50 30 KKEAHM Cc1cc([O-])c(C=Nc2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)c(C)c1Cl ZINC000252620965 572269466 /nfs/dbraw/zinc/26/94/66/572269466.db2.gz MPYGKVZYKHLQOO-UHFFFAOYSA-N -1 3 537.184 7.479 50 30 KKEAHM O=C(CSc1nc2ccc(N=Cc3cc(I)ccc3[O-])cc2s1)Nc1ccc(F)cc1 ZINC000252622908 572269913 /nfs/dbraw/zinc/26/99/13/572269913.db2.gz OFNOAUZMZWYZET-UHFFFAOYSA-N -1 3 563.417 6.227 50 30 KKEAHM CCOc1cc(/C=C2/SC(=Nc3ccccc3)N(C3CCCCC3)C2=O)cc(Br)c1[O-] ZINC000252623609 572269998 /nfs/dbraw/zinc/26/99/98/572269998.db2.gz OVHFUMJDKLPZKW-LLLXPECQSA-N -1 3 501.446 6.490 50 30 KKEAHM [O-]c1ccccc1C=Nc1cccc(Nc2nc(N(c3ccccc3)c3ccccc3)nc(N3CCOCC3)n2)c1 ZINC000252635908 572271849 /nfs/dbraw/zinc/27/18/49/572271849.db2.gz XBMKTPLFGJKNBC-UHFFFAOYSA-N -1 3 543.631 6.378 50 30 KKEAHM [O-]c1c(I)cc(I)cc1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000253618273 572301607 /nfs/dbraw/zinc/30/16/07/572301607.db2.gz UGNCPQUPIVIIDL-UHFFFAOYSA-N -1 3 621.260 5.323 50 30 KKEAHM CCOC(=O)c1sc([N-]N=C(C(=O)Nc2ccc(C)cc2C)C(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c1C ZINC000254823256 572303691 /nfs/dbraw/zinc/30/36/91/572303691.db2.gz ATQMFDWFJNDJFB-UHFFFAOYSA-N -1 3 580.619 5.224 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000004067811 291943537 /nfs/dbraw/zinc/94/35/37/291943537.db2.gz WFHOTQAGTMXRSX-FYSMJZIKSA-N -1 3 542.426 5.097 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O ZINC000000720153 551536893 /nfs/dbraw/zinc/53/68/93/551536893.db2.gz DJXXFQVNMAHYHH-QHCPKHFHSA-N -1 3 508.368 5.645 50 30 KKEAHM CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Cl)c([O-])c(OC)c2)cc1OC ZINC000000729501 551539445 /nfs/dbraw/zinc/53/94/45/551539445.db2.gz HYGLBOITTUWDHO-JYRCXFKTSA-N -1 3 521.013 6.441 50 30 KKEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5ccccc5)cc4C(F)(F)F)c3Cl)sc2C1 ZINC000000845079 551548046 /nfs/dbraw/zinc/54/80/46/551548046.db2.gz DOWMTURSJLUOBB-GFCCVEGCSA-N -1 3 515.948 6.379 50 30 KKEAHM C[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5cccs5)cc4C(F)(F)F)c3Cl)sc2C1 ZINC000000845352 551548911 /nfs/dbraw/zinc/54/89/11/551548911.db2.gz MZXMPOVXRUSPKH-JTQLQIEISA-N -1 3 521.977 6.440 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CC[C@@H](C)C5)c(Br)c3n2)cc1 ZINC000000995779 551594185 /nfs/dbraw/zinc/59/41/85/551594185.db2.gz NYPHIIPLXOLWLP-GFCCVEGCSA-N -1 3 590.425 6.496 50 30 KKEAHM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001082745 551606222 /nfs/dbraw/zinc/60/62/22/551606222.db2.gz AYQMENXVDLFJKG-RKOGDMNLSA-N -1 3 551.437 6.160 50 30 biogenic,in-vitro KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1[O-] ZINC000001264812 551634022 /nfs/dbraw/zinc/63/40/22/551634022.db2.gz VYGWYASXBADRHF-JFLMPSFJSA-N -1 3 577.273 5.622 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OCC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000001434750 551671016 /nfs/dbraw/zinc/67/10/16/551671016.db2.gz FDLRMEUIOUVSDG-RBSBEOHCSA-N -1 3 535.040 6.831 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000001451423 551675942 /nfs/dbraw/zinc/67/59/42/551675942.db2.gz RLOXKQHPWLZZQO-AREMUKBSSA-N -1 3 574.655 6.039 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2OC)c1 ZINC000001451416 551675951 /nfs/dbraw/zinc/67/59/51/551675951.db2.gz RTUGQSZSPYDAJR-DEOSSOPVSA-N -1 3 530.602 5.722 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2OC)cc1C ZINC000001451424 551675984 /nfs/dbraw/zinc/67/59/84/551675984.db2.gz YSVCNPPUYNKYTM-VWLOTQADSA-N -1 3 544.629 6.030 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000001479988 551681527 /nfs/dbraw/zinc/68/15/27/551681527.db2.gz SYCKZGKFNVKGBF-XMMPIXPASA-N -1 3 546.601 5.422 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000001479987 551681629 /nfs/dbraw/zinc/68/16/29/551681629.db2.gz SYCKZGKFNVKGBF-DEOSSOPVSA-N -1 3 546.601 5.422 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000001480651 551681826 /nfs/dbraw/zinc/68/18/26/551681826.db2.gz XIEBFLYYRNZLRU-DEOSSOPVSA-N -1 3 528.586 5.491 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000001482272 551682620 /nfs/dbraw/zinc/68/26/20/551682620.db2.gz KQRBFQFXLVSKEA-XMMPIXPASA-N -1 3 530.602 5.804 50 30 KKEAHM N#Cc1c([N-]C(=S)NC(=O)c2ccccc2)sc2c1C[C@H](c1ccccc1)S[C@@H]2c1ccccc1 ZINC000001789405 551701319 /nfs/dbraw/zinc/70/13/19/551701319.db2.gz PNONWGURJCLFLL-DNQXCXABSA-N -1 3 511.697 6.867 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5cccs5)cc4C(F)(F)F)c3Cl)sc2C1 ZINC000001869183 551719086 /nfs/dbraw/zinc/71/90/86/551719086.db2.gz UGYJRLIZNWJWLW-LBPRGKRZSA-N -1 3 564.058 7.466 50 30 KKEAHM Cc1cc(I)cc(/C=N/c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1[O-] ZINC000001948894 551735118 /nfs/dbraw/zinc/73/51/18/551735118.db2.gz MMXAEMWSVRURKH-JFLMPSFJSA-N -1 3 512.391 6.606 50 30 KKEAHM COc1cccc(-c2nc3cc(/N=C/c4c([O-])c(OC)cc(Br)c4Br)ccc3o2)c1 ZINC000002071394 551747382 /nfs/dbraw/zinc/74/73/82/551747382.db2.gz JSSRPBHOGIBZFZ-OPEKNORGSA-N -1 3 532.188 6.493 50 30 KKEAHM C=CCc1cccc([C@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccccc2OCc2ccccc2)c1[O-] ZINC000002085858 551755713 /nfs/dbraw/zinc/75/57/13/551755713.db2.gz VIFOJSFDKUFOPL-LJAQVGFWSA-N -1 3 584.470 6.374 50 30 KKEAHM CCC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)F)sc2C1 ZINC000002106104 551763956 /nfs/dbraw/zinc/76/39/56/551763956.db2.gz PHMNXYQNYZNWDC-KRWDZBQOSA-N -1 3 519.621 7.060 50 30 KKEAHM CCc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cc(Br)ccc3[O-])C3=C2CC(C)(C)CC3=O)cc1 ZINC000002177812 551783740 /nfs/dbraw/zinc/78/37/40/551783740.db2.gz DLSTXIBXVJWWPA-UHFFFAOYSA-N -1 3 548.521 7.607 50 30 KKEAHM O=C(Nc1ccccc1)C(=O)Nc1c(Cl)ncnc1Nc1ccc(/N=C/c2ccc3ccccc3c2[O-])cc1 ZINC000002271187 551805058 /nfs/dbraw/zinc/80/50/58/551805058.db2.gz FOWILFMXNSMDRK-WCMJOSRZSA-N -1 3 536.979 6.060 50 30 KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2cccc(Cl)c2)Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1 ZINC000002281801 551806172 /nfs/dbraw/zinc/80/61/72/551806172.db2.gz NJYFQQKRIHNTOX-UHFFFAOYSA-N -1 3 535.435 6.901 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1nn3c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]3C(F)(F)F)CCCC2 ZINC000002756508 552178434 /nfs/dbraw/zinc/17/84/34/552178434.db2.gz OODAWVXUHZKNGA-RDJZCZTQSA-N -1 3 584.849 7.024 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000002758039 552180021 /nfs/dbraw/zinc/18/00/21/552180021.db2.gz NRQPIDDNLYAGFL-AFJIDDCJSA-N -1 3 594.491 6.691 50 30 KKEAHM COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002772121 552185328 /nfs/dbraw/zinc/18/53/28/552185328.db2.gz JGEPFAQMWNWLRQ-FYSMJZIKSA-N -1 3 532.420 5.259 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002775696 552186712 /nfs/dbraw/zinc/18/67/12/552186712.db2.gz SPOJOFQGLUDWLZ-NSYGIPOTSA-N -1 3 546.447 5.649 50 30 KKEAHM C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc(Br)ccc1[O-] ZINC000002858573 552202977 /nfs/dbraw/zinc/20/29/77/552202977.db2.gz ZIYWXKYAGRMNEW-UHFFFAOYSA-N -1 3 530.473 5.142 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002925161 552222582 /nfs/dbraw/zinc/22/25/82/552222582.db2.gz UMHJYYJRRFWNON-WXTAPIANSA-N -1 3 570.480 5.877 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002925157 552222599 /nfs/dbraw/zinc/22/25/99/552222599.db2.gz UMHJYYJRRFWNON-DWXRJYCRSA-N -1 3 570.480 5.877 50 30 KKEAHM [O-]c1ccc(Br)cc1/C=N/c1ccc2oc(-c3cccc(I)c3)nc2c1 ZINC000003066620 552284989 /nfs/dbraw/zinc/28/49/89/552284989.db2.gz OUVIXIYHCYHRSC-FOKLQQMPSA-N -1 3 519.136 6.318 50 30 KKEAHM COc1ccc(-c2nc3cc(/N=C/c4c([O-])c(OC)cc(Br)c4Br)ccc3o2)cc1 ZINC000003083388 552285832 /nfs/dbraw/zinc/28/58/32/552285832.db2.gz XRJFVGSQPRWSFQ-OPEKNORGSA-N -1 3 532.188 6.493 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4cc(C)ccc4o3)c2)c1[O-] ZINC000003113587 552289882 /nfs/dbraw/zinc/28/98/82/552289882.db2.gz IKZQGWHWTBHNKD-OPEKNORGSA-N -1 3 516.189 6.793 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)c1[O-] ZINC000003113579 552289886 /nfs/dbraw/zinc/28/98/86/552289886.db2.gz BKTGCUAYNPNXMB-JQAMDZJQSA-N -1 3 571.052 7.791 50 30 KKEAHM N#Cc1c([N-]c2nc3ccccc3nc2N2CCc3ccccc3C2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003193270 552302685 /nfs/dbraw/zinc/30/26/85/552302685.db2.gz ZDMZFTRIGWLBSH-UHFFFAOYSA-N -1 3 519.608 7.735 50 30 KKEAHM N#Cc1c2nc3ccccc3nc2n(-c2ccc(Br)cc2)c1[N-]C(=O)c1ccc(Br)o1 ZINC000003198399 552303598 /nfs/dbraw/zinc/30/35/98/552303598.db2.gz AJMCAYIZTIRIFZ-UHFFFAOYSA-N -1 3 537.171 5.816 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2s1)Nc1ccc2c(c1)oc1ccccc12 ZINC000003663455 552407803 /nfs/dbraw/zinc/40/78/03/552407803.db2.gz OFFLJPUHSNCXIE-AMVVHIIESA-N -1 3 588.508 8.145 50 30 KKEAHM Cc1cc(CCC[C@H](CC(=O)N[O-])C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1 ZINC000003924338 552422604 /nfs/dbraw/zinc/42/26/04/552422604.db2.gz JJHRUUKMPWUYIB-HVOSOHGQSA-N -1 3 557.735 5.905 50 30 in-vivo KKEAHM CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000004067211 552432629 /nfs/dbraw/zinc/43/26/29/552432629.db2.gz RAMCUYJHJZKSFT-DEOSSOPVSA-N -1 3 526.427 5.307 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000004067340 552432635 /nfs/dbraw/zinc/43/26/35/552432635.db2.gz ZFCRXQZAVCZOCI-HSZRJFAPSA-N -1 3 532.475 6.033 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000004067248 552432676 /nfs/dbraw/zinc/43/26/76/552432676.db2.gz LQJYTRZVKSKKGJ-RUZDIDTESA-N -1 3 554.481 5.943 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000004067570 552432994 /nfs/dbraw/zinc/43/29/94/552432994.db2.gz RSJRVPDBZHQCFT-WTYVLRPYSA-N -1 3 580.519 6.791 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000004077846 552433354 /nfs/dbraw/zinc/43/33/54/552433354.db2.gz USFZCJNMTIVBHL-DXPJPUQTSA-N -1 3 539.857 7.186 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCN(C(=O)CC)CC3)cc2)c1[O-] ZINC000004121781 552439416 /nfs/dbraw/zinc/43/94/16/552439416.db2.gz BQKHMAFDDULXRC-AFUMVMLFSA-N -1 3 539.268 5.125 50 30 KKEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000005357081 552499236 /nfs/dbraw/zinc/49/92/36/552499236.db2.gz LOLVDACRJBULKH-VWLOTQADSA-N -1 3 560.672 6.408 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(Cl)c(Cl)c4)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000006144725 552547319 /nfs/dbraw/zinc/54/73/19/552547319.db2.gz SRBKVGNQTMJSET-IBBHUPRXSA-N -1 3 589.443 7.897 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])C=Cc1ccccc1 ZINC000006460379 552590300 /nfs/dbraw/zinc/59/03/00/552590300.db2.gz HATHOCPLMFWNTF-VOCPSOEZSA-N -1 3 552.324 5.382 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000006460379 552590301 /nfs/dbraw/zinc/59/03/01/552590301.db2.gz HATHOCPLMFWNTF-VOCPSOEZSA-N -1 3 552.324 5.382 50 30 KKEAHM CCCCCCCCCC/C=C/CCCC[C@H]1CC(=O)N(c2ccc(Cl)c(Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[n-]3)c2)C1=O ZINC000008397690 552997367 /nfs/dbraw/zinc/99/73/67/552997367.db2.gz PZHJQLHKUROTRN-LCJITAHGSA-N -1 3 708.558 10.989 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3cc4nc(-c5ccc(Br)cc5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000008430187 553021079 /nfs/dbraw/zinc/02/10/79/553021079.db2.gz CQDWCEUNSPCRRV-HNNXBMFYSA-N -1 3 602.480 7.514 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008441060 553039248 /nfs/dbraw/zinc/03/92/48/553039248.db2.gz IPYRJRNPYBSGED-VWLOTQADSA-N -1 3 531.077 7.593 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000008441661 553041537 /nfs/dbraw/zinc/04/15/37/553041537.db2.gz JQDKNKVDMXXZNE-LJAQVGFWSA-N -1 3 582.678 7.711 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008441702 553041835 /nfs/dbraw/zinc/04/18/35/553041835.db2.gz UKUZAPUKTXGZKI-AREMUKBSSA-N -1 3 508.599 7.005 50 30 KKEAHM CCc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008441702 553041838 /nfs/dbraw/zinc/04/18/38/553041838.db2.gz UKUZAPUKTXGZKI-AREMUKBSSA-N -1 3 508.599 7.005 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000008441720 553041914 /nfs/dbraw/zinc/04/19/14/553041914.db2.gz JXTGXXXREJJVRE-LJAQVGFWSA-N -1 3 582.678 7.630 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1nn3c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]3C(F)(F)F)CCCC2 ZINC000008455859 553073967 /nfs/dbraw/zinc/07/39/67/553073967.db2.gz OODAWVXUHZKNGA-NVXWUHKLSA-N -1 3 584.849 7.024 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008738668 553130952 /nfs/dbraw/zinc/13/09/52/553130952.db2.gz ZAXFZEJSQQUCBL-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000008740612 553132198 /nfs/dbraw/zinc/13/21/98/553132198.db2.gz YFORXSNOEFIIDQ-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000008743354 553133541 /nfs/dbraw/zinc/13/35/41/553133541.db2.gz IDGOCQGLQQYRSG-QHCPKHFHSA-N -1 3 500.576 5.659 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(-c4ccc(F)cc4)o3)nc(Nc3ccccc3)n2)cc1 ZINC000008872779 553174074 /nfs/dbraw/zinc/17/40/74/553174074.db2.gz RXEISWNEIFCVRR-NTFVMDSBSA-N -1 3 510.489 6.112 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000008894948 553178126 /nfs/dbraw/zinc/17/81/26/553178126.db2.gz LOZVBPMQPZIROO-HSZRJFAPSA-N -1 3 515.547 5.613 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000008904074 553183240 /nfs/dbraw/zinc/18/32/40/553183240.db2.gz HUJFKUPOBCZULD-XMMPIXPASA-N -1 3 500.576 5.795 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000008904765 553183718 /nfs/dbraw/zinc/18/37/18/553183718.db2.gz OALPKFYTQWTLTG-QHCPKHFHSA-N -1 3 502.548 5.105 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000008921010 553189514 /nfs/dbraw/zinc/18/95/14/553189514.db2.gz ZRCHZUMPFRWHOT-XMMPIXPASA-N -1 3 516.575 5.495 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009015303 553200392 /nfs/dbraw/zinc/20/03/92/553200392.db2.gz DUMVRSVDMMBZJO-RUZDIDTESA-N -1 3 512.587 5.721 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009069227 553206867 /nfs/dbraw/zinc/20/68/67/553206867.db2.gz GQAVLZHHPKCLJN-XMMPIXPASA-N -1 3 519.022 6.865 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009123741 553212549 /nfs/dbraw/zinc/21/25/49/553212549.db2.gz TXLLBMNJJKSNRJ-XMMPIXPASA-N -1 3 519.022 6.748 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009271423 553231006 /nfs/dbraw/zinc/23/10/06/553231006.db2.gz YZCDFJZAQPWIHS-RUZDIDTESA-N -1 3 514.603 6.103 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000009271513 553231061 /nfs/dbraw/zinc/23/10/61/553231061.db2.gz HCYBKTWHDVAOAH-JOCHJYFZSA-N -1 3 520.607 5.461 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000009271430 553231066 /nfs/dbraw/zinc/23/10/66/553231066.db2.gz OAFLIYGXGYAEJQ-XMMPIXPASA-N -1 3 516.575 5.495 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009271637 553231265 /nfs/dbraw/zinc/23/12/65/553231265.db2.gz YVEHLONBVLWPLV-MHZLTWQESA-N -1 3 526.658 7.218 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009271637 553231268 /nfs/dbraw/zinc/23/12/68/553231268.db2.gz YVEHLONBVLWPLV-MHZLTWQESA-N -1 3 526.658 7.218 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1OC ZINC000009272466 553231805 /nfs/dbraw/zinc/23/18/05/553231805.db2.gz OSDBUDBDSFLOIH-DEOSSOPVSA-N -1 3 506.942 5.099 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000009302179 553236410 /nfs/dbraw/zinc/23/64/10/553236410.db2.gz JIHDXVZDWZGFEJ-JOCHJYFZSA-N -1 3 504.608 5.843 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009308712 553237692 /nfs/dbraw/zinc/23/76/92/553237692.db2.gz FFLWWJSHRIQDMK-MRDQGFSESA-N -1 3 510.615 6.273 50 30 KKEAHM CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009308712 553237694 /nfs/dbraw/zinc/23/76/94/553237694.db2.gz FFLWWJSHRIQDMK-MRDQGFSESA-N -1 3 510.615 6.273 50 30 KKEAHM N=C(Nc1ccc(Oc2ccccc2)cc1)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[n-]1 ZINC000009329737 553242399 /nfs/dbraw/zinc/24/23/99/553242399.db2.gz HBBRVXZGTBLMBO-UHFFFAOYSA-N -1 3 500.609 5.523 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(C)cc2)nc1C ZINC000009379671 553251283 /nfs/dbraw/zinc/25/12/83/553251283.db2.gz UMUZPNQAAAKFHD-JOCHJYFZSA-N -1 3 518.591 5.203 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(C)cc2)nc1C ZINC000009379672 553251317 /nfs/dbraw/zinc/25/13/17/553251317.db2.gz UMUZPNQAAAKFHD-QFIPXVFZSA-N -1 3 518.591 5.203 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Cl)c3)sc2c1 ZINC000009412442 553257555 /nfs/dbraw/zinc/25/75/55/553257555.db2.gz GBNOKNXWHVKBOG-OWJWWREXSA-N -1 3 517.006 6.364 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000009427385 553259885 /nfs/dbraw/zinc/25/98/85/553259885.db2.gz IQNFUEKLUZXRPT-HHHXNRCGSA-N -1 3 526.658 7.136 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000009427385 553259886 /nfs/dbraw/zinc/25/98/86/553259886.db2.gz IQNFUEKLUZXRPT-HHHXNRCGSA-N -1 3 526.658 7.136 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3)sc2c1 ZINC000009460797 553266947 /nfs/dbraw/zinc/26/69/47/553266947.db2.gz ZEMQXHJTSPXASY-LMKMVOKYSA-N -1 3 512.587 5.801 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009463306 553268891 /nfs/dbraw/zinc/26/88/91/553268891.db2.gz UFQSCUHBUJPFST-AREMUKBSSA-N -1 3 525.630 6.079 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000009510941 553276378 /nfs/dbraw/zinc/27/63/78/553276378.db2.gz NFCXIDHYKKJBGH-SHACYNPGSA-N -1 3 514.559 5.117 50 30 KKEAHM COc1ccc(NC(=NC(=O)c2ccccc2)Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[n-]2)cc1 ZINC000009846873 553312035 /nfs/dbraw/zinc/31/20/35/553312035.db2.gz KTGQXDVWCPCCTL-UHFFFAOYSA-N -1 3 520.014 5.857 50 30 KKEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(OC(=O)c2ccccc2)cc1 ZINC000009846896 553312077 /nfs/dbraw/zinc/31/20/77/553312077.db2.gz HZLOJGLLAITUIO-VWLOTQADSA-N -1 3 505.574 5.998 50 30 KKEAHM COc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCc1ccccc1 ZINC000012346825 553358859 /nfs/dbraw/zinc/35/88/59/553358859.db2.gz TXTNDKPSVUPXTG-HHHXNRCGSA-N -1 3 521.617 5.954 50 30 KKEAHM CCN1CCN(c2nc3ccccc3nc2[N-]c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)CC1 ZINC000012559100 553393973 /nfs/dbraw/zinc/39/39/73/553393973.db2.gz RPCATYAOCOHBGL-UHFFFAOYSA-N -1 3 500.606 6.314 50 30 KKEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(c1nc2ccccc2s1)c1ccc(SC(F)F)cc1 ZINC000013098610 553447308 /nfs/dbraw/zinc/44/73/08/553447308.db2.gz CRDGUJSICKREOV-UHFFFAOYSA-N -1 3 510.591 6.085 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C ZINC000013551272 553470426 /nfs/dbraw/zinc/47/04/26/553470426.db2.gz OOUPVPAJAIXGKK-OAQYLSRUSA-N -1 3 506.580 5.037 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccncc4)[C@@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000016736511 553579066 /nfs/dbraw/zinc/57/90/66/553579066.db2.gz ZIXOVIOHAYCLJK-SANMLTNESA-N -1 3 527.646 6.516 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccncc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000016807376 553583522 /nfs/dbraw/zinc/58/35/22/553583522.db2.gz DXRZUGNFOFOZCH-SANMLTNESA-N -1 3 527.646 6.660 50 30 KKEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@H](c3ccccc3)C[C@H]4C(F)(F)F)sc2C1 ZINC000017130912 553588446 /nfs/dbraw/zinc/58/84/46/553588446.db2.gz XLYNOCUQHCNVHY-PUECVXPYSA-N -1 3 519.980 6.507 50 30 KKEAHM O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[n-]1)Nc1c(F)c(F)c(F)c(F)c1F ZINC000017527558 553597123 /nfs/dbraw/zinc/59/71/23/553597123.db2.gz HIMHYBPSRGZFFG-UHFFFAOYSA-N -1 3 552.428 5.904 50 30 KKEAHM C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@@]2(O)C/N=C/c1cc(Br)ccc1[O-] ZINC000070680410 553604343 /nfs/dbraw/zinc/60/43/43/553604343.db2.gz IAIZGBXRIOZYIU-QVDLXFCQSA-N -1 3 544.530 6.011 50 30 biogenic KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@H]2c1ccc(OC(F)(F)F)cc1 ZINC000018200294 553609987 /nfs/dbraw/zinc/60/99/87/553609987.db2.gz QFHGQZMFDSGCSI-OPAMFIHVSA-N -1 3 507.468 5.615 50 30 KKEAHM CC(C)(C)c1cc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(C(C)(C)C)c1O ZINC000018200773 553610165 /nfs/dbraw/zinc/61/01/65/553610165.db2.gz NVPHQYIHRYXKSO-SPLOXXLWSA-N -1 3 519.667 5.384 50 30 KKEAHM [O-]c1ccc(Br)cc1C(C[C@@H](NNc1ccccc1)c1ccc(Cl)cc1)=NNc1ccccc1 ZINC000071382550 553635424 /nfs/dbraw/zinc/63/54/24/553635424.db2.gz DRGGNGHZTGEFMB-OOCQWHAFSA-N -1 3 535.873 7.372 50 30 KKEAHM [O-]C(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F ZINC000095571083 553705060 /nfs/dbraw/zinc/70/50/60/553705060.db2.gz KVHKWAZUPPBMLL-UHFFFAOYSA-N -1 3 527.484 5.518 50 30 in-vitro KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2cc(Cl)c([O-])c(OC)c2)cc1OC ZINC000097939875 553762138 /nfs/dbraw/zinc/76/21/38/553762138.db2.gz JYBMJDQRLZYXQR-WENCNXQZSA-N -1 3 589.088 6.380 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097951808 553811532 /nfs/dbraw/zinc/81/15/32/553811532.db2.gz KQIFXGIMSLPUJU-DEOSSOPVSA-N -1 3 535.021 6.367 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Br)cc2)c1 ZINC000097952539 553816684 /nfs/dbraw/zinc/81/66/84/553816684.db2.gz BAEDKALXBVIVJU-QHCPKHFHSA-N -1 3 549.446 6.467 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3sc(-c4ccccc4)nc3C)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000027021712 553824329 /nfs/dbraw/zinc/82/43/29/553824329.db2.gz KXOOWKBLBSCGDB-FQEVSTJZSA-N -1 3 502.621 5.624 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000097954907 553826471 /nfs/dbraw/zinc/82/64/71/553826471.db2.gz QSNIEWFIDBHETG-HSZRJFAPSA-N -1 3 534.634 5.817 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000097954998 553827109 /nfs/dbraw/zinc/82/71/09/553827109.db2.gz ZSTPJSPASHUBDN-OWJWWREXSA-N -1 3 532.618 5.549 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097955026 553827377 /nfs/dbraw/zinc/82/73/77/553827377.db2.gz XJDOTSBAOJHQKT-MYUZEXMDSA-N -1 3 540.641 6.418 50 30 KKEAHM CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097955026 553827379 /nfs/dbraw/zinc/82/73/79/553827379.db2.gz XJDOTSBAOJHQKT-MYUZEXMDSA-N -1 3 540.641 6.418 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097955025 553827405 /nfs/dbraw/zinc/82/74/05/553827405.db2.gz XJDOTSBAOJHQKT-XRHLQHRESA-N -1 3 540.641 6.418 50 30 KKEAHM CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097955025 553827406 /nfs/dbraw/zinc/82/74/06/553827406.db2.gz XJDOTSBAOJHQKT-XRHLQHRESA-N -1 3 540.641 6.418 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000097955039 553827876 /nfs/dbraw/zinc/82/78/76/553827876.db2.gz KFSUTYYSYOISJL-PUAOIOHZSA-N -1 3 546.645 5.939 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(O)c(OCC)c3)sc2c1 ZINC000097955103 553828762 /nfs/dbraw/zinc/82/87/62/553828762.db2.gz WGCVCFRTSUQHMQ-CHAGWJKLSA-N -1 3 572.639 5.906 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(CC)cc2)nc1C ZINC000097955258 553830227 /nfs/dbraw/zinc/83/02/27/553830227.db2.gz MPKQYPFDDFPIID-LJAQVGFWSA-N -1 3 608.716 7.027 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097955248 553830384 /nfs/dbraw/zinc/83/03/84/553830384.db2.gz ZJAGHHNVGGFHQH-QUGAMOGWSA-N -1 3 526.614 6.110 50 30 KKEAHM CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097955248 553830387 /nfs/dbraw/zinc/83/03/87/553830387.db2.gz ZJAGHHNVGGFHQH-QUGAMOGWSA-N -1 3 526.614 6.110 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097955293 553831005 /nfs/dbraw/zinc/83/10/05/553831005.db2.gz XIKOBSVLTLOWBK-MRDQGFSESA-N -1 3 526.614 6.110 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097955585 553831704 /nfs/dbraw/zinc/83/17/04/553831704.db2.gz BMTLFIBQJUPEDI-DNOBIOAJSA-N -1 3 538.625 6.276 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097955584 553831721 /nfs/dbraw/zinc/83/17/21/553831721.db2.gz BMTLFIBQJUPEDI-MYUZEXMDSA-N -1 3 538.625 6.276 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000097955625 553832062 /nfs/dbraw/zinc/83/20/62/553832062.db2.gz ZQNINOHOGRILDT-SGANQWHYSA-N -1 3 528.586 5.420 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc([N+](=O)[O-])cc3)nc2c(C)c1 ZINC000097955652 553832528 /nfs/dbraw/zinc/83/25/28/553832528.db2.gz NHZNUWPSSODBAE-IVCQMTBJSA-N -1 3 541.585 5.928 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097955682 553832734 /nfs/dbraw/zinc/83/27/34/553832734.db2.gz OXBUWBPABFFGEW-CLYVBNDRSA-N -1 3 540.641 6.500 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097955719 553833096 /nfs/dbraw/zinc/83/30/96/553833096.db2.gz CUFKJRYYJSMKSC-MYUZEXMDSA-N -1 3 540.641 6.500 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(CC)cc3)sc2c1 ZINC000097955761 553833590 /nfs/dbraw/zinc/83/35/90/553833590.db2.gz BJMZJEDYOKHQIT-SOKVYYICSA-N -1 3 540.641 6.364 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097955791 553833857 /nfs/dbraw/zinc/83/38/57/553833857.db2.gz GETVYBZIOJYVHW-WJOKGBTCSA-N -1 3 628.747 7.435 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097955792 553833866 /nfs/dbraw/zinc/83/38/66/553833866.db2.gz GETVYBZIOJYVHW-HKBQPEDESA-N -1 3 628.747 7.435 50 30 KKEAHM O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)N[O-] ZINC000027551136 553834351 /nfs/dbraw/zinc/83/43/51/553834351.db2.gz BHUZLJOUHMBZQY-YXQOSMAKSA-N -1 3 721.876 8.623 50 30 in-vitro KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(O)c3)sc2c1 ZINC000097955844 553834700 /nfs/dbraw/zinc/83/47/00/553834700.db2.gz LLTBIZLPLMRARC-SGANQWHYSA-N -1 3 528.586 5.507 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC=C)c(C)c3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000097956817 553842363 /nfs/dbraw/zinc/84/23/63/553842363.db2.gz OJQVLTLBSLQJGJ-DEOSSOPVSA-N -1 3 544.629 5.759 50 30 KKEAHM [O-]c1ccc(Br)cc1CN=Nc1nc(OCC(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1 ZINC000097957883 553849081 /nfs/dbraw/zinc/84/90/81/553849081.db2.gz JQZLFUAAVBUBAB-IPPBACCNSA-N -1 3 559.346 6.197 50 30 KKEAHM CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Br)cc3)S2)cc1 ZINC000097958646 553856495 /nfs/dbraw/zinc/85/64/95/553856495.db2.gz LMRLUQGFLAATCY-NRXPLXKSSA-N -1 3 545.503 5.749 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097967272 553916429 /nfs/dbraw/zinc/91/64/29/553916429.db2.gz GHOPCFOADZDUFM-WRGVRERRSA-N -1 3 598.721 7.207 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000097967430 553918457 /nfs/dbraw/zinc/91/84/57/553918457.db2.gz PCYQOWCFDMYDAF-HHHXNRCGSA-N -1 3 554.668 6.765 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000097967430 553918458 /nfs/dbraw/zinc/91/84/58/553918458.db2.gz PCYQOWCFDMYDAF-HHHXNRCGSA-N -1 3 554.668 6.765 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097967611 553921138 /nfs/dbraw/zinc/92/11/38/553921138.db2.gz SGPLLRQOKWLXMN-XGCWNURASA-N -1 3 554.624 5.976 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000097968161 553928473 /nfs/dbraw/zinc/92/84/73/553928473.db2.gz WKWRSWGKHUOIBH-QUGAMOGWSA-N -1 3 560.672 6.329 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000097968159 553928523 /nfs/dbraw/zinc/92/85/23/553928523.db2.gz WKWRSWGKHUOIBH-QLXKLKPCSA-N -1 3 560.672 6.329 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000097969218 553938461 /nfs/dbraw/zinc/93/84/61/553938461.db2.gz PCPYJZJBKHZVQZ-XFSFLGPDSA-N -1 3 618.711 7.380 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097969327 553939680 /nfs/dbraw/zinc/93/96/80/553939680.db2.gz CVUZUWBAMICSCG-AFJIDDCJSA-N -1 3 568.695 7.280 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969722 553944098 /nfs/dbraw/zinc/94/40/98/553944098.db2.gz QJNNRLYBBHVNFK-GDLZYMKVSA-N -1 3 600.693 6.655 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969723 553944101 /nfs/dbraw/zinc/94/41/01/553944101.db2.gz QJNNRLYBBHVNFK-LJAQVGFWSA-N -1 3 600.693 6.655 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000097969753 553944466 /nfs/dbraw/zinc/94/44/66/553944466.db2.gz ZRFJLQRLQWVIBJ-BGOLNKOXSA-N -1 3 588.685 7.290 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000097969760 553944584 /nfs/dbraw/zinc/94/45/84/553944584.db2.gz YVYAOIAJNXIAIN-WRONEBCDSA-N -1 3 568.695 7.136 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(Br)cc3)nc2c(C)c1 ZINC000097970026 553948768 /nfs/dbraw/zinc/94/87/68/553948768.db2.gz HDDYFAXHNWBCIC-PUAOIOHZSA-N -1 3 575.484 6.782 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000097970091 553949540 /nfs/dbraw/zinc/94/95/40/553949540.db2.gz ZQCDVDKJXAEKPK-BGOLNKOXSA-N -1 3 612.748 7.535 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000097970220 553951202 /nfs/dbraw/zinc/95/12/02/553951202.db2.gz BYRZQMYNSNSTJW-XBBWARJSSA-N -1 3 584.694 6.836 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000097970265 553951571 /nfs/dbraw/zinc/95/15/71/553951571.db2.gz SWPMDHAPUGPLSN-GHRAFVERSA-N -1 3 626.775 7.843 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097970256 553951576 /nfs/dbraw/zinc/95/15/76/553951576.db2.gz HOBSWOPKKAONSB-XDBZFTIUSA-N -1 3 568.695 7.099 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000097970267 553951582 /nfs/dbraw/zinc/95/15/82/553951582.db2.gz SWPMDHAPUGPLSN-APYJYERMSA-N -1 3 626.775 7.843 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097970331 553952618 /nfs/dbraw/zinc/95/26/18/553952618.db2.gz NNGGFUBNPWOUDQ-URAOTHONSA-N -1 3 582.722 7.588 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970387 553953244 /nfs/dbraw/zinc/95/32/44/553953244.db2.gz KFECRSFUEKRBRF-CRYYWNKWSA-N -1 3 556.640 6.037 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000033358437 553955772 /nfs/dbraw/zinc/95/57/72/553955772.db2.gz ROBLFUDGKWWUMO-UZTOHYMASA-N -1 3 616.574 6.220 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000097970662 553957241 /nfs/dbraw/zinc/95/72/41/553957241.db2.gz PXYVXUHYEVJBPG-NSYGIPOTSA-N -1 3 558.656 6.024 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1[O-] ZINC000097970985 553960198 /nfs/dbraw/zinc/96/01/98/553960198.db2.gz SHOFXJQHOOYZOW-IVCQMTBJSA-N -1 3 564.432 5.308 50 30 KKEAHM CCCCCCCCCCCCOc1ccc(/C=N/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2[O-])cc1 ZINC000097997806 554040601 /nfs/dbraw/zinc/04/06/01/554040601.db2.gz BHIHXPKCAJJKIP-LZBRRTOVSA-N -1 3 515.782 9.910 50 30 KKEAHM CCOC(=O)[C@]([O-])(c1ccc(N(C)C(NC(=O)c2ccccc2OCC)(C(F)(F)F)C(F)(F)F)cc1)C(F)(F)F ZINC000098042926 554123189 /nfs/dbraw/zinc/12/31/89/554123189.db2.gz CAGGYOZRKVWOBV-HXUWFJFHSA-N -1 3 590.439 5.085 50 30 KKEAHM [O-]c1ccc(Br)cc1/C=N/c1ccc2cc3ccc(/N=C/c4cc(Br)ccc4O)cc3nc2c1 ZINC000100009320 554180598 /nfs/dbraw/zinc/18/05/98/554180598.db2.gz FAVVRJPDJNEVEI-WCZMLVOGSA-N -1 3 575.260 7.825 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000100079614 554206073 /nfs/dbraw/zinc/20/60/73/554206073.db2.gz AZFAUORCPLFXHF-UZTOHYMASA-N -1 3 566.492 6.401 50 30 biogenic,in-vitro KKEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([N-]S(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2c1ccc(Cl)c(Cl)c1 ZINC000100230053 554255793 /nfs/dbraw/zinc/25/57/93/554255793.db2.gz ZDLLCKVMXQWJKT-QFIPXVFZSA-N -1 3 547.382 5.263 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000053306031 554333118 /nfs/dbraw/zinc/33/31/18/554333118.db2.gz QIMMJAOIZXJRKR-RUZDIDTESA-N -1 3 574.611 5.185 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(Br)c2)cc1C ZINC000053331839 554338624 /nfs/dbraw/zinc/33/86/24/554338624.db2.gz GKUATCPTBMDKRI-DEOSSOPVSA-N -1 3 563.473 6.776 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000053332860 554339488 /nfs/dbraw/zinc/33/94/88/554339488.db2.gz FPOLTNCYAIRVQD-AREMUKBSSA-N -1 3 558.612 5.484 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053334243 554340048 /nfs/dbraw/zinc/34/00/48/554340048.db2.gz OHACVFYIOILGTP-SANMLTNESA-N -1 3 528.630 6.412 50 30 KKEAHM CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053334243 554340051 /nfs/dbraw/zinc/34/00/51/554340051.db2.gz OHACVFYIOILGTP-SANMLTNESA-N -1 3 528.630 6.412 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000053338045 554342340 /nfs/dbraw/zinc/34/23/40/554342340.db2.gz WMZILVDFHOTMMZ-AREMUKBSSA-N -1 3 544.629 6.112 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000053338048 554342723 /nfs/dbraw/zinc/34/27/23/554342723.db2.gz WMZILVDFHOTMMZ-SANMLTNESA-N -1 3 544.629 6.112 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000053339440 554343468 /nfs/dbraw/zinc/34/34/68/554343468.db2.gz SPIQTOOXWNGUBA-MUUNZHRXSA-N -1 3 586.666 6.265 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000100559905 554417804 /nfs/dbraw/zinc/41/78/04/554417804.db2.gz BBFZLKMXJVFFLI-WHLCRQNOSA-N -1 3 570.513 7.335 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100573413 554422503 /nfs/dbraw/zinc/42/25/03/554422503.db2.gz PAYVBYUVHZEZCN-CLYVBNDRSA-N -1 3 600.937 7.054 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000100575832 554423094 /nfs/dbraw/zinc/42/30/94/554423094.db2.gz GQVXBPXINIRPHX-CRICUBBOSA-N -1 3 530.448 6.411 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000100576010 554423338 /nfs/dbraw/zinc/42/33/38/554423338.db2.gz VFNCMGGDZGDMLW-QYBDOPJKSA-N -1 3 604.925 6.148 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000100576032 554423615 /nfs/dbraw/zinc/42/36/15/554423615.db2.gz XUIBTJBRFNDSGY-SLGOVJDISA-N -1 3 588.100 6.600 50 30 KKEAHM CN(/N=C\c1cc(Br)ccc1[O-])c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 ZINC000059706104 554425758 /nfs/dbraw/zinc/42/57/58/554425758.db2.gz YUNIKACVZVUXHP-DICXZTSXSA-N -1 3 538.243 6.512 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100587969 554427063 /nfs/dbraw/zinc/42/70/63/554427063.db2.gz LVHHEKUPNJQJQM-SLQAJWMNSA-N -1 3 626.544 6.418 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000100593361 554429441 /nfs/dbraw/zinc/42/94/41/554429441.db2.gz UWEVPHGZEHMWST-WGDIFIGCSA-N -1 3 586.479 5.495 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCCCC)cc3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000100680375 554446382 /nfs/dbraw/zinc/44/63/82/554446382.db2.gz MEFJPUUHPPBDOZ-AREMUKBSSA-N -1 3 574.699 6.880 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000059844541 554448001 /nfs/dbraw/zinc/44/80/01/554448001.db2.gz IMODBXUNSJNCNZ-GKVSMKOHSA-N -1 3 556.453 5.485 50 30 KKEAHM C=CCc1cccc([C@@H]2OC(c3ccccc3OCc3ccc(Br)cc3)=NN2C(C)=O)c1[O-] ZINC000064819917 554517734 /nfs/dbraw/zinc/51/77/34/554517734.db2.gz LWPSENGZOWUYCU-SANMLTNESA-N -1 3 507.384 5.701 50 30 KKEAHM CCCCCCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100996237 554551070 /nfs/dbraw/zinc/55/10/70/554551070.db2.gz HNYGVFNSMCPWFM-NLDZOOGBSA-N -1 3 543.620 6.385 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000101204706 554674772 /nfs/dbraw/zinc/67/47/72/554674772.db2.gz FPQGSJRLDYYUCE-CLYVBNDRSA-N -1 3 616.505 5.122 50 30 KKEAHM CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000101212946 554680185 /nfs/dbraw/zinc/68/01/85/554680185.db2.gz IPRRXGLCVOALEK-MYUZEXMDSA-N -1 3 600.506 5.885 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)cc3C)[C@H]2c2ccc(C)cc2)nc1C ZINC000101276787 554703361 /nfs/dbraw/zinc/70/33/61/554703361.db2.gz SLJYPJFFKLYQKB-DFXXOVSGSA-N -1 3 594.689 6.616 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000101294222 554710944 /nfs/dbraw/zinc/71/09/44/554710944.db2.gz GYDKRBGTAFHIRU-ROBPHKHBSA-N -1 3 538.625 6.119 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000101310228 554717229 /nfs/dbraw/zinc/71/72/29/554717229.db2.gz LCHFLHGLYGFMFJ-AQUGINBJSA-N -1 3 596.705 6.826 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000101310226 554717322 /nfs/dbraw/zinc/71/73/22/554717322.db2.gz LCHFLHGLYGFMFJ-LLRJPKBTSA-N -1 3 596.705 6.826 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000101310295 554717600 /nfs/dbraw/zinc/71/76/00/554717600.db2.gz UYDCIPAVGVGJBP-NXLSVDECSA-N -1 3 612.704 6.608 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000101313747 554722184 /nfs/dbraw/zinc/72/21/84/554722184.db2.gz DKLQAMORAQPBON-IKZPYDRGSA-N -1 3 554.624 5.819 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2ccc(Cl)cc2)cc1OC ZINC000102048681 554870744 /nfs/dbraw/zinc/87/07/44/554870744.db2.gz XIJHLJTYOKKJGI-SIBVEZHUSA-N -1 3 528.008 5.794 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1cccc(OCc2ccccc2)c1 ZINC000102051015 554871206 /nfs/dbraw/zinc/87/12/06/554871206.db2.gz IQCUWHJWBFEKLU-IADCTJSHSA-N -1 3 545.664 6.764 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000102076503 554874571 /nfs/dbraw/zinc/87/45/71/554874571.db2.gz YAAOEFCXRQSSJY-STYUONPNSA-N -1 3 582.722 7.288 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000102076503 554874574 /nfs/dbraw/zinc/87/45/74/554874574.db2.gz YAAOEFCXRQSSJY-STYUONPNSA-N -1 3 582.722 7.288 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000102076572 554874848 /nfs/dbraw/zinc/87/48/48/554874848.db2.gz JMMWTGIGTHZLKX-VXJPNWOUSA-N -1 3 568.695 6.979 50 30 KKEAHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C(/c1cccc(N)c1)N1CCCCC1 ZINC000102312679 554910059 /nfs/dbraw/zinc/91/00/59/554910059.db2.gz YYYIOBZZIRGCEB-HYOGKJQXSA-N -1 3 506.801 6.817 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102401859 554920047 /nfs/dbraw/zinc/92/00/47/554920047.db2.gz WMNRCCFRJHPXFV-ZHHPLPSFSA-N -1 3 518.591 5.175 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000102485282 554937972 /nfs/dbraw/zinc/93/79/72/554937972.db2.gz RVBQEVOVFAOFCV-KQAPWQHSSA-N -1 3 530.602 5.565 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102487834 554938505 /nfs/dbraw/zinc/93/85/05/554938505.db2.gz QSAWLLYDWMLVGG-QKJBWNOYSA-N -1 3 544.629 5.955 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102487844 554938604 /nfs/dbraw/zinc/93/86/04/554938604.db2.gz QSAWLLYDWMLVGG-KQAPWQHSSA-N -1 3 544.629 5.955 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000102495994 554940583 /nfs/dbraw/zinc/94/05/83/554940583.db2.gz QXECPYKHWQPUJW-NXLSWJSLSA-N -1 3 516.575 5.339 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102505370 554944583 /nfs/dbraw/zinc/94/45/83/554944583.db2.gz GRCGAXCYCMRQSA-AYWGPLOBSA-N -1 3 516.575 5.257 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1Cl ZINC000102509772 554946036 /nfs/dbraw/zinc/94/60/36/554946036.db2.gz QNTWGJQNGFWLKI-MOBKVPTQSA-N -1 3 527.802 5.518 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2OC)cc1 ZINC000102515136 554947617 /nfs/dbraw/zinc/94/76/17/554947617.db2.gz XSEDRAWQKVPMQP-ZZIWUOEGSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2OC)cc1 ZINC000102515136 554947618 /nfs/dbraw/zinc/94/76/18/554947618.db2.gz XSEDRAWQKVPMQP-ZZIWUOEGSA-N -1 3 500.576 5.557 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102518270 554948947 /nfs/dbraw/zinc/94/89/47/554948947.db2.gz WMECLYJRJRADKA-QKJBWNOYSA-N -1 3 514.603 5.947 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102525182 554951647 /nfs/dbraw/zinc/95/16/47/554951647.db2.gz PYUNOQFISYRQMI-NPJIAGGLSA-N -1 3 516.594 6.584 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102530920 554953887 /nfs/dbraw/zinc/95/38/87/554953887.db2.gz HKYSPVGLDTYFSQ-UVDRRRQGSA-N -1 3 528.586 5.335 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102530910 554953939 /nfs/dbraw/zinc/95/39/39/554953939.db2.gz HKYSPVGLDTYFSQ-ZZIWUOEGSA-N -1 3 528.586 5.335 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102539799 554957110 /nfs/dbraw/zinc/95/71/10/554957110.db2.gz SUBHSHGZFYTVOM-RXDXAXPSSA-N -1 3 526.658 7.062 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102539799 554957111 /nfs/dbraw/zinc/95/71/11/554957111.db2.gz SUBHSHGZFYTVOM-RXDXAXPSSA-N -1 3 526.658 7.062 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102544212 554958376 /nfs/dbraw/zinc/95/83/76/554958376.db2.gz XZGGZDVIOWDSBP-VURVUJTCSA-N -1 3 554.668 6.652 50 30 KKEAHM CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102544212 554958377 /nfs/dbraw/zinc/95/83/77/554958377.db2.gz XZGGZDVIOWDSBP-VURVUJTCSA-N -1 3 554.668 6.652 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102546376 554959397 /nfs/dbraw/zinc/95/93/97/554959397.db2.gz HDYTVSCYVDCQLG-AQUGINBJSA-N -1 3 598.721 7.050 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000102548624 554960527 /nfs/dbraw/zinc/96/05/27/554960527.db2.gz QDJLITPFNHGVSS-UTDZTPKCSA-N -1 3 614.720 6.744 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102550686 554961675 /nfs/dbraw/zinc/96/16/75/554961675.db2.gz BGVFESSXRRYENF-UJWLLDLUSA-N -1 3 542.613 5.572 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)cc3)nc2c(C)c1 ZINC000102553005 554962784 /nfs/dbraw/zinc/96/27/84/554962784.db2.gz VRAWDZRFMYEJGL-AZIATFRCSA-N -1 3 602.712 7.442 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102554420 554963794 /nfs/dbraw/zinc/96/37/94/554963794.db2.gz SIBMBKMCRRABMQ-CJJGVWJISA-N -1 3 528.630 6.372 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(Br)c3)sc2c1 ZINC000102560149 554967489 /nfs/dbraw/zinc/96/74/89/554967489.db2.gz OTCXKTNBYVXJDY-HALAOQOWSA-N -1 3 561.457 6.317 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102560504 554967526 /nfs/dbraw/zinc/96/75/26/554967526.db2.gz XHDKUQWGJSGNFG-SLPYKNDMSA-N -1 3 584.694 6.880 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Br)c3)sc2c1 ZINC000102560156 554967596 /nfs/dbraw/zinc/96/75/96/554967596.db2.gz OTCXKTNBYVXJDY-AIKCTZLLSA-N -1 3 561.457 6.317 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3F)sc2c1 ZINC000102561056 554968038 /nfs/dbraw/zinc/96/80/38/554968038.db2.gz CFTDZQANBPBEHM-AIKCTZLLSA-N -1 3 500.551 5.694 50 30 KKEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102561995 554968285 /nfs/dbraw/zinc/96/82/85/554968285.db2.gz SHBFOLFOIWCVRK-QKJBWNOYSA-N -1 3 512.587 5.619 50 30 KKEAHM Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102561995 554968286 /nfs/dbraw/zinc/96/82/86/554968286.db2.gz SHBFOLFOIWCVRK-QKJBWNOYSA-N -1 3 512.587 5.619 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102561428 554968316 /nfs/dbraw/zinc/96/83/16/554968316.db2.gz ICJBSHULJCAZFF-VGZNNGDKSA-N -1 3 598.721 7.132 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000102563041 554968761 /nfs/dbraw/zinc/96/87/61/554968761.db2.gz BYXTUXUEWKTTQK-ZHHPLPSFSA-N -1 3 534.634 5.660 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000102564811 554969684 /nfs/dbraw/zinc/96/96/84/554969684.db2.gz UXGRPSNYHSLLJZ-SMOAUKQDSA-N -1 3 604.684 6.834 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102568945 554970205 /nfs/dbraw/zinc/97/02/05/554970205.db2.gz NJBLRTBZKKKBCY-FPRSLYQBSA-N -1 3 570.667 6.434 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccs3)sc2c1 ZINC000102570551 554970308 /nfs/dbraw/zinc/97/03/08/554970308.db2.gz JVMTWIZMZVBYIA-YFFBQLFZSA-N -1 3 504.589 5.316 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102586738 554973360 /nfs/dbraw/zinc/97/33/60/554973360.db2.gz UEVPYOSUSDJRQZ-IUKMQXEJSA-N -1 3 512.587 5.565 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102654719 554997657 /nfs/dbraw/zinc/99/76/57/554997657.db2.gz IHLZJUIYRSSNBV-XKNZNLGKSA-N -1 3 570.667 6.434 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102671676 555002674 /nfs/dbraw/zinc/00/26/74/555002674.db2.gz MVHKTIMSHCQZAQ-NXLSWJSLSA-N -1 3 514.559 5.011 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000102694416 555009441 /nfs/dbraw/zinc/00/94/41/555009441.db2.gz UAYCAVUOIRUNOW-COUQNMRISA-N -1 3 549.446 6.311 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000102694150 555009565 /nfs/dbraw/zinc/00/95/65/555009565.db2.gz PSFRAJHLGKHSDS-ZHHPLPSFSA-N -1 3 504.633 6.335 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102704423 555013999 /nfs/dbraw/zinc/01/39/99/555013999.db2.gz ZEMCOQGAIBXAPQ-UVDRRRQGSA-N -1 3 529.574 5.765 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000102713128 555017753 /nfs/dbraw/zinc/01/77/53/555017753.db2.gz BTWRAVPBHDCFDL-SBXHHDGASA-N -1 3 516.575 5.344 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000102714411 555018316 /nfs/dbraw/zinc/01/83/16/555018316.db2.gz BZYYSEGETWHQPL-NXLSWJSLSA-N -1 3 516.575 5.257 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000102716900 555018913 /nfs/dbraw/zinc/01/89/13/555018913.db2.gz YQLLUERVHDSAFV-KQAPWQHSSA-N -1 3 530.602 5.565 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102725484 555021202 /nfs/dbraw/zinc/02/12/02/555021202.db2.gz CFRMZSFTHAZPTR-IUKMQXEJSA-N -1 3 544.629 5.901 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC(C)C)cc2)c1 ZINC000102729944 555023253 /nfs/dbraw/zinc/02/32/53/555023253.db2.gz YTCOMQHNSHOFEQ-IUKMQXEJSA-N -1 3 514.603 6.027 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(OC(C)C)cc3)sc2c1 ZINC000102730834 555023503 /nfs/dbraw/zinc/02/35/03/555023503.db2.gz KOSGXLGFYKICPH-CZNAVJSXSA-N -1 3 512.631 6.581 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000102735474 555025577 /nfs/dbraw/zinc/02/55/77/555025577.db2.gz KBNHGJJMAILFAX-NNZNMFTDSA-N -1 3 588.685 7.133 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000102735543 555025829 /nfs/dbraw/zinc/02/58/29/555025829.db2.gz AKWSCRIRFNPPCA-JNYBUSFRSA-N -1 3 588.685 7.133 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc([N+](=O)[O-])cc3)nc2c(C)c1 ZINC000102737006 555026363 /nfs/dbraw/zinc/02/63/63/555026363.db2.gz QLUGADQCJFSLRD-RKQXULEVSA-N -1 3 541.585 5.771 50 30 KKEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102770937 555058520 /nfs/dbraw/zinc/05/85/20/555058520.db2.gz QWAFOVOHNLWIFG-SSELITHESA-N -1 3 528.605 6.509 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102770860 555058562 /nfs/dbraw/zinc/05/85/62/555058562.db2.gz DPJQGHMCRVQFKD-FZIYRNTBSA-N -1 3 538.669 6.852 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102770860 555058564 /nfs/dbraw/zinc/05/85/64/555058564.db2.gz DPJQGHMCRVQFKD-FZIYRNTBSA-N -1 3 538.669 6.852 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102770878 555058568 /nfs/dbraw/zinc/05/85/68/555058568.db2.gz IGFZLPZHMTWSQQ-RIIRCPHSSA-N -1 3 552.696 7.160 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102770878 555058571 /nfs/dbraw/zinc/05/85/71/555058571.db2.gz IGFZLPZHMTWSQQ-RIIRCPHSSA-N -1 3 552.696 7.160 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102770919 555058598 /nfs/dbraw/zinc/05/85/98/555058598.db2.gz CLIPPIZVUZAKLZ-FZIYRNTBSA-N -1 3 524.642 6.678 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102770919 555058601 /nfs/dbraw/zinc/05/86/01/555058601.db2.gz CLIPPIZVUZAKLZ-FZIYRNTBSA-N -1 3 524.642 6.678 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000102771083 555059282 /nfs/dbraw/zinc/05/92/82/555059282.db2.gz ZVQSGAPBXAOJJI-RKQXULEVSA-N -1 3 531.033 6.516 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000102771086 555059359 /nfs/dbraw/zinc/05/93/59/555059359.db2.gz ZVQSGAPBXAOJJI-NIOKHIIOSA-N -1 3 531.033 6.516 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000102771080 555059423 /nfs/dbraw/zinc/05/94/23/555059423.db2.gz ZVQSGAPBXAOJJI-ZTLVYLBESA-N -1 3 531.033 6.516 50 30 KKEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102771023 555059521 /nfs/dbraw/zinc/05/95/21/555059521.db2.gz IPRDAECSNPLPKC-BBHOXHGRSA-N -1 3 500.551 5.694 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102771337 555060289 /nfs/dbraw/zinc/06/02/89/555060289.db2.gz SLNZQTBQQJFPDY-BBHOXHGRSA-N -1 3 527.558 5.463 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102859306 555089651 /nfs/dbraw/zinc/08/96/51/555089651.db2.gz DGBVGVYGXQPGKH-BUANBSPESA-N -1 3 515.547 5.456 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102861601 555091560 /nfs/dbraw/zinc/09/15/60/555091560.db2.gz KTAKARHYGNUMAE-COUQNMRISA-N -1 3 549.446 6.311 50 30 KKEAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000102862277 555092267 /nfs/dbraw/zinc/09/22/67/555092267.db2.gz WVECGOSHLCROMP-WXFUMESZSA-N -1 3 520.010 5.212 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102867241 555096651 /nfs/dbraw/zinc/09/66/51/555096651.db2.gz KXUKOWRWRPGNAR-QBTYMPIYSA-N -1 3 556.640 6.043 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102868057 555097657 /nfs/dbraw/zinc/09/76/57/555097657.db2.gz SWTVADLJTFQIAT-RTMQWWODSA-N -1 3 526.614 5.871 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102868057 555097659 /nfs/dbraw/zinc/09/76/59/555097659.db2.gz SWTVADLJTFQIAT-RTMQWWODSA-N -1 3 526.614 5.871 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102869368 555098839 /nfs/dbraw/zinc/09/88/39/555098839.db2.gz DIIWPGNAYVFXFS-RIIRCPHSSA-N -1 3 554.668 6.652 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCC)c(OCC)c3)sc2c1 ZINC000102869845 555099452 /nfs/dbraw/zinc/09/94/52/555099452.db2.gz KJLZSQLRWLCGBZ-GRBPGWBESA-N -1 3 600.693 6.442 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(OCc4ccccc4)cc3)nc2c(C)c1 ZINC000102869992 555099764 /nfs/dbraw/zinc/09/97/64/555099764.db2.gz UVMKHUYRQJGVOS-YTOFDDCBSA-N -1 3 604.684 6.890 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102870160 555100070 /nfs/dbraw/zinc/10/00/70/555100070.db2.gz GWFONCWXCNHDAU-LOTNQUKISA-N -1 3 628.747 7.222 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102870156 555100117 /nfs/dbraw/zinc/10/01/17/555100117.db2.gz GWFONCWXCNHDAU-YSJQHINGSA-N -1 3 628.747 7.222 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102872239 555102824 /nfs/dbraw/zinc/10/28/24/555102824.db2.gz XYCLMLKJOOZHBT-UTDZTPKCSA-N -1 3 614.720 6.888 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000102879331 555108505 /nfs/dbraw/zinc/10/85/05/555108505.db2.gz RIGKEERXZCGIDF-COUQNMRISA-N -1 3 549.446 6.311 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102880112 555109041 /nfs/dbraw/zinc/10/90/41/555109041.db2.gz GIUDJNKDKADMJG-CZNAVJSXSA-N -1 3 528.630 6.453 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102880114 555109052 /nfs/dbraw/zinc/10/90/52/555109052.db2.gz GIUDJNKDKADMJG-CJJGVWJISA-N -1 3 528.630 6.453 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000102883493 555112001 /nfs/dbraw/zinc/11/20/01/555112001.db2.gz SHHLDHWGMTTXOK-HRIGBTNYSA-N -1 3 542.613 5.577 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102884188 555112832 /nfs/dbraw/zinc/11/28/32/555112832.db2.gz NNQSEOUKTKWKJE-ONQGDUAMSA-N -1 3 556.640 6.181 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102884406 555113501 /nfs/dbraw/zinc/11/35/01/555113501.db2.gz URQDIUNGHVBFOQ-TVXPFAQOSA-N -1 3 526.614 5.953 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102884404 555113547 /nfs/dbraw/zinc/11/35/47/555113547.db2.gz URQDIUNGHVBFOQ-XVTRYDTASA-N -1 3 526.614 5.953 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102884796 555114574 /nfs/dbraw/zinc/11/45/74/555114574.db2.gz RVRONKCYPLHIOQ-LLAWDOGUSA-N -1 3 556.640 5.962 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102885014 555114881 /nfs/dbraw/zinc/11/48/81/555114881.db2.gz ITTVUIGMSANNNE-AMKIGSDESA-N -1 3 526.614 5.953 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000102885411 555115401 /nfs/dbraw/zinc/11/54/01/555115401.db2.gz IAHZHVVUXNSECS-JRPVAJNPSA-N -1 3 531.033 6.462 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(O)c(OCC)c3)sc2c1 ZINC000102886252 555116643 /nfs/dbraw/zinc/11/66/43/555116643.db2.gz SSSVFQUORNPMHA-CKXNDDTFSA-N -1 3 572.639 5.749 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102886745 555117313 /nfs/dbraw/zinc/11/73/13/555117313.db2.gz KGCFTELPXKBUHC-IZSGBISHSA-N -1 3 614.720 6.832 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102886646 555117330 /nfs/dbraw/zinc/11/73/30/555117330.db2.gz BYFNZARDCCOXRA-HTUFKCTLSA-N -1 3 542.613 5.653 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102886750 555117337 /nfs/dbraw/zinc/11/73/37/555117337.db2.gz KGCFTELPXKBUHC-YZUJGMDRSA-N -1 3 614.720 6.832 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000102887324 555118966 /nfs/dbraw/zinc/11/89/66/555118966.db2.gz LJWWOEMPRVQPGO-VEZPTTSMSA-N -1 3 590.657 6.581 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102888954 555122820 /nfs/dbraw/zinc/12/28/20/555122820.db2.gz CHQCVWBAMOCWKO-HYVCFMKYSA-N -1 3 584.694 6.824 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102889432 555123822 /nfs/dbraw/zinc/12/38/22/555123822.db2.gz LVIPKUBSJPBSMR-LXBWGSFOSA-N -1 3 570.667 6.270 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000102889679 555124150 /nfs/dbraw/zinc/12/41/50/555124150.db2.gz IJBNXKVFNQTNGO-UUALVTFQSA-N -1 3 582.678 6.314 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000102890255 555125253 /nfs/dbraw/zinc/12/52/53/555125253.db2.gz LMFXTJDJEBKINU-HYVCFMKYSA-N -1 3 584.694 6.680 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102892465 555128674 /nfs/dbraw/zinc/12/86/74/555128674.db2.gz XOSZUOHTEKFQFC-FSDXSRJSSA-N -1 3 512.587 5.563 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102893236 555130258 /nfs/dbraw/zinc/13/02/58/555130258.db2.gz QKFYOLXCNLDDND-GAPOMRBKSA-N -1 3 526.614 5.873 50 30 KKEAHM CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102893236 555130259 /nfs/dbraw/zinc/13/02/59/555130259.db2.gz QKFYOLXCNLDDND-GAPOMRBKSA-N -1 3 526.614 5.873 50 30 KKEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc(Br)c1[O-] ZINC000102893567 555131041 /nfs/dbraw/zinc/13/10/41/555131041.db2.gz AKMWKOGKGLHIMO-WRPQUVRJSA-N -1 3 550.405 5.109 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc(Br)c1[O-] ZINC000102893575 555131044 /nfs/dbraw/zinc/13/10/44/555131044.db2.gz AKMWKOGKGLHIMO-HALAOQOWSA-N -1 3 550.405 5.109 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102893850 555131637 /nfs/dbraw/zinc/13/16/37/555131637.db2.gz FUCIBNKLRCFZRC-QKJBWNOYSA-N -1 3 528.586 5.319 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102895049 555133514 /nfs/dbraw/zinc/13/35/14/555133514.db2.gz CQPSKRMPVMJZKL-CKXNDDTFSA-N -1 3 572.639 5.662 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102895311 555134079 /nfs/dbraw/zinc/13/40/79/555134079.db2.gz OJPSBTBQVLNYDP-HWTUVFLMSA-N -1 3 584.694 6.742 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102895309 555134125 /nfs/dbraw/zinc/13/41/25/555134125.db2.gz OJPSBTBQVLNYDP-QMDVFYPZSA-N -1 3 584.694 6.742 50 30 KKEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000102895378 555134300 /nfs/dbraw/zinc/13/43/00/555134300.db2.gz PGDTYAMIJJXLGD-UUALVTFQSA-N -1 3 539.657 6.484 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000102895973 555135521 /nfs/dbraw/zinc/13/55/21/555135521.db2.gz SJQULERKCMGNBU-KQAPWQHSSA-N -1 3 530.602 5.652 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000102896342 555136291 /nfs/dbraw/zinc/13/62/91/555136291.db2.gz BZQKCDGEJVZXGW-DFXXOVSGSA-N -1 3 610.732 7.049 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(OCc4ccccc4)c3)nc2c(C)c1 ZINC000102896637 555136535 /nfs/dbraw/zinc/13/65/35/555136535.db2.gz PHRJUSZWGCCWID-YTOFDDCBSA-N -1 3 604.684 6.890 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000102898209 555138256 /nfs/dbraw/zinc/13/82/56/555138256.db2.gz QMUIXTXCYBZYPR-ZZIWUOEGSA-N -1 3 563.473 6.619 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102926133 555150458 /nfs/dbraw/zinc/15/04/58/555150458.db2.gz BHRIFGDMDBYRHW-SBXHHDGASA-N -1 3 500.576 5.638 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102928279 555153572 /nfs/dbraw/zinc/15/35/72/555153572.db2.gz HFBCMSJVHIMULC-KQAPWQHSSA-N -1 3 514.622 6.976 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102928279 555153574 /nfs/dbraw/zinc/15/35/74/555153574.db2.gz HFBCMSJVHIMULC-KQAPWQHSSA-N -1 3 514.622 6.976 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102933109 555160462 /nfs/dbraw/zinc/16/04/62/555160462.db2.gz KFEAGRQIINKBPN-BUANBSPESA-N -1 3 518.566 5.696 50 30 KKEAHM [O-]c1ccc2ccccc2c1/C=N\[C@H](c1ccccc1)[C@H](/N=C\c1c(O)ccc2ccccc21)c1ccccc1 ZINC000103658727 555461365 /nfs/dbraw/zinc/46/13/65/555461365.db2.gz XZHFWJJEJMNIAF-XHPZZASRSA-N -1 3 520.632 8.425 50 30 KKEAHM CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)cc1 ZINC000108450752 571425339 /nfs/dbraw/zinc/42/53/39/571425339.db2.gz CBAJYXMHXVCCRE-SANMLTNESA-N -1 3 512.602 7.346 50 30 biogenic KKEAHM CCOC(=O)c1sc([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OCC)c1C ZINC000150356093 571463173 /nfs/dbraw/zinc/46/31/73/571463173.db2.gz YQVGXCJQSFTHOE-UHFFFAOYSA-N -1 3 703.367 7.358 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150401360 571478286 /nfs/dbraw/zinc/47/82/86/571478286.db2.gz YMVLZIVZGIELPG-HMILPKGGSA-N -1 3 646.600 6.229 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000150441386 571498433 /nfs/dbraw/zinc/49/84/33/571498433.db2.gz MBTWBXNHEUVLFF-DFXYEROKSA-N -1 3 652.969 7.191 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000150441380 571498449 /nfs/dbraw/zinc/49/84/49/571498449.db2.gz MBTWBXNHEUVLFF-URAOTHONSA-N -1 3 652.969 7.191 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000150442650 571498992 /nfs/dbraw/zinc/49/89/92/571498992.db2.gz JPZJVEQSSBQFFX-CHJDUVSTSA-N -1 3 636.970 7.354 50 30 KKEAHM CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[n-]3)c2)C1=O ZINC000150483874 571514568 /nfs/dbraw/zinc/51/45/68/571514568.db2.gz HTTBFJBUASVCQC-AREMUKBSSA-N -1 3 738.628 11.994 50 30 KKEAHM CCCCCCCCCC/C=C/CCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[n-]3)c2)C1=O ZINC000150492772 571517368 /nfs/dbraw/zinc/51/73/68/571517368.db2.gz PZHJQLHKUROTRN-UWHSVAFCSA-N -1 3 708.558 10.989 50 30 KKEAHM CCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc(Cl)c(Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[n-]3)c2)C1=O ZINC000150495608 571517700 /nfs/dbraw/zinc/51/77/00/571517700.db2.gz JNQUOOMSBMKUTE-DEOSSOPVSA-N -1 3 710.574 11.213 50 30 KKEAHM CCOc1cc(Br)c(Br)c(C=Nc2cccc(-c3nc4ccccc4s3)c2)c1[O-] ZINC000252590908 572266599 /nfs/dbraw/zinc/26/65/99/572266599.db2.gz AXDDZLMIUOTYRP-UHFFFAOYSA-N -1 3 532.257 7.343 50 30 KKEAHM COc1cc(Br)c(Br)c(C=Nc2ccc(NC(=O)c3cccc(C)c3)cc2)c1[O-] ZINC000252594310 572266790 /nfs/dbraw/zinc/26/67/90/572266790.db2.gz BQQLPUUHZMNWLZ-UHFFFAOYSA-N -1 3 518.205 6.237 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NCc2cc([N+](=O)[O-])ccc2OC)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000252597011 572267070 /nfs/dbraw/zinc/26/70/70/572267070.db2.gz CNPSDLPQOXDCAB-UHFFFAOYSA-N -1 3 537.581 5.293 50 30 KKEAHM Cc1ccccc1Nc1nc(N=NCc2c3ccccc3cc3ccccc32)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000252597747 572267159 /nfs/dbraw/zinc/26/71/59/572267159.db2.gz CUUUXRGNBGGZEK-UHFFFAOYSA-N -1 3 540.587 7.328 50 30 KKEAHM Cc1ccc(C)c(N=C2S/C(=C/c3cc([O-])ccc3Br)C(=O)N2c2cc(C)ccc2C)c1 ZINC000252599265 572267306 /nfs/dbraw/zinc/26/73/06/572267306.db2.gz DHTGRNBYJWOWRY-NUQYHMEBSA-N -1 3 507.453 7.197 50 30 KKEAHM COc1ccc(-c2nc3cc(N=Cc4cc(Br)cc(OC)c4[O-])ccc3o2)cc1Br ZINC000252613698 572268445 /nfs/dbraw/zinc/26/84/45/572268445.db2.gz JCUQINYPKHBVEM-UHFFFAOYSA-N -1 3 532.188 6.493 50 30 KKEAHM CCOc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)cc(Br)c1[O-] ZINC000252621663 572269672 /nfs/dbraw/zinc/26/96/72/572269672.db2.gz NEBBVRCWPHVIIE-LGSKZASQSA-N -1 3 551.506 7.487 50 30 KKEAHM COc1ccc(N=C2S/C(=C/c3cc(I)c([O-])c(OC)c3)C(=O)N2CC(C)C)cc1 ZINC000252623437 572270024 /nfs/dbraw/zinc/27/00/24/572270024.db2.gz ORJXHZPMXHECMQ-CIOOEQDQSA-N -1 3 538.407 5.274 50 30 KKEAHM COc1ccc(CCNC(=O)CSc2nc3ccc(N=Cc4cc(Br)ccc4[O-])cc3s2)cc1OC ZINC000252624373 572270181 /nfs/dbraw/zinc/27/01/81/572270181.db2.gz PMUCOZSXLIQPOD-UHFFFAOYSA-N -1 3 586.533 5.983 50 30 KKEAHM CCOC(=O)c1ccc(N=C2SC(=NN=Cc3ccccc3[O-])N(c3ccccc3)C2=Nc2ccc(C(=O)OCC)cc2)cc1 ZINC000252624656 572270304 /nfs/dbraw/zinc/27/03/04/572270304.db2.gz PSNVMQFRBPBWSI-UHFFFAOYSA-N -1 3 619.703 7.149 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NCc2cccc(Br)c2)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000252627229 572270664 /nfs/dbraw/zinc/27/06/64/572270664.db2.gz RPHAATKHABHPFC-UHFFFAOYSA-N -1 3 541.454 6.139 50 30 KKEAHM CCOc1cc(Br)cc(C=Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1[O-] ZINC000252628579 572270887 /nfs/dbraw/zinc/27/08/87/572270887.db2.gz STHUIPBLMXDGCD-UHFFFAOYSA-N -1 3 506.183 7.419 50 30 KKEAHM CCOc1cc(Br)c(Br)c(C=Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1[O-] ZINC000252635001 572271761 /nfs/dbraw/zinc/27/17/61/572271761.db2.gz WTANDVVHYKKZFK-UHFFFAOYSA-N -1 3 552.650 6.972 50 30 KKEAHM COc1cc(/C=C2\SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)cc(Br)c1[O-] ZINC000252640034 572272225 /nfs/dbraw/zinc/27/22/25/572272225.db2.gz YPUPBCZZEILLSG-NDMCFCFYSA-N -1 3 509.425 6.589 50 30 KKEAHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]N=C(c1cc(N)ccc1Cl)N1CCCCC1 ZINC000254819988 572303641 /nfs/dbraw/zinc/30/36/41/572303641.db2.gz QKKUIBVXZLPOGM-UHFFFAOYSA-N -1 3 541.246 7.470 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000004067813 291943531 /nfs/dbraw/zinc/94/35/31/291943531.db2.gz WFHOTQAGTMXRSX-GYCJOSAFSA-N -1 3 542.426 5.097 50 30 biogenic,in-vitro KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000000649878 551511685 /nfs/dbraw/zinc/51/16/85/551511685.db2.gz RDDLGKKHOCSNCD-CYBMUJFWSA-N -1 3 513.545 6.345 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000000666952 551517965 /nfs/dbraw/zinc/51/79/65/551517965.db2.gz OFLICNMJLQEELX-GKVSMKOHSA-N -1 3 574.899 6.378 50 30 KKEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000708170 551532080 /nfs/dbraw/zinc/53/20/80/551532080.db2.gz XZBTYVFFSUNBPD-JLCFBVMHSA-N -1 3 532.818 5.351 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O ZINC000000720181 551536930 /nfs/dbraw/zinc/53/69/30/551536930.db2.gz WZKAILLZMJJXPJ-XMMPIXPASA-N -1 3 538.394 5.653 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1[O-] ZINC000000720662 551537143 /nfs/dbraw/zinc/53/71/43/551537143.db2.gz IQQYFMUEUBWVGS-JBEBIEQOSA-N -1 3 511.441 6.594 50 30 biogenic,in-vitro KKEAHM Cn1c2cc(Br)c(Br)cc2nc1/N=C/c1c2c(ccc1[O-])oc1c2CCCC1 ZINC000000727516 551538435 /nfs/dbraw/zinc/53/84/35/551538435.db2.gz ANYAOHANHVLTAY-YSURURNPSA-N -1 3 503.194 6.180 50 30 KKEAHM C[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@@H](c3cccs3)C[C@@H]4C(F)(F)F)sc2C1 ZINC000000999398 551595402 /nfs/dbraw/zinc/59/54/02/551595402.db2.gz XUHHBDMKAPSNPI-OWRWGESLSA-N -1 3 526.009 6.569 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OCC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001076928 551604341 /nfs/dbraw/zinc/60/43/41/551604341.db2.gz MWWFNOPWSLPRTG-LBEKAKSKSA-N -1 3 579.491 6.940 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OCC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001076921 551604378 /nfs/dbraw/zinc/60/43/78/551604378.db2.gz MWWFNOPWSLPRTG-RBSBEOHCSA-N -1 3 579.491 6.940 50 30 KKEAHM COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000001155696 551619931 /nfs/dbraw/zinc/61/99/31/551619931.db2.gz ZKZHZOPWOFTJAX-XGCWNURASA-N -1 3 582.491 6.019 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000001182244 551621098 /nfs/dbraw/zinc/62/10/98/551621098.db2.gz BSKBNXHQNOUPBV-QUGAMOGWSA-N -1 3 505.412 6.533 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000001201368 551623348 /nfs/dbraw/zinc/62/33/48/551623348.db2.gz QAFILSKSPCGJCJ-AVRWGWEMSA-N -1 3 540.454 5.724 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000001450354 551675134 /nfs/dbraw/zinc/67/51/34/551675134.db2.gz UTSRKLBGGPCTKR-DEOSSOPVSA-N -1 3 528.586 5.491 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000001450344 551675265 /nfs/dbraw/zinc/67/52/65/551675265.db2.gz OERCUOUEMVJCEF-DEOSSOPVSA-N -1 3 528.586 5.491 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000001450361 551675593 /nfs/dbraw/zinc/67/55/93/551675593.db2.gz XOAUMGMPCKCPDB-RUZDIDTESA-N -1 3 560.628 5.730 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000001451060 551675648 /nfs/dbraw/zinc/67/56/48/551675648.db2.gz ROSLLASECVFJCB-XMMPIXPASA-N -1 3 500.576 5.795 50 30 KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)CN2C(=O)c3ccccc3C2=O)Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1 ZINC000001874695 551721507 /nfs/dbraw/zinc/72/15/07/551721507.db2.gz YZPOABUDASZZRY-UHFFFAOYSA-N -1 3 569.021 5.029 50 30 KKEAHM CCOc1ccc(-c2nc3cc(/N=C/c4c([O-])c(OC)cc(Br)c4Br)ccc3o2)cc1 ZINC000001885086 551725252 /nfs/dbraw/zinc/72/52/52/551725252.db2.gz FSIPKECCVLCTOU-RPPGKUMJSA-N -1 3 546.215 6.883 50 30 KKEAHM O=S(=O)(c1ccc(/N=C/c2c([O-])ccc3ccccc23)cc1)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1 ZINC000001952280 551735405 /nfs/dbraw/zinc/73/54/05/551735405.db2.gz KVRFEHSUTMNNRW-JTOYJDTJSA-N -1 3 556.643 7.738 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c1[O-] ZINC000001955144 551735764 /nfs/dbraw/zinc/73/57/64/551735764.db2.gz RWVWVXBARSFWLW-IPPBACCNSA-N -1 3 572.297 8.172 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2cccc(NC(=O)c3ccccc3Br)c2)c1[O-] ZINC000001958633 551736066 /nfs/dbraw/zinc/73/60/66/551736066.db2.gz VRYCWJUFUPXXDV-RPPGKUMJSA-N -1 3 597.101 7.081 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1[O-] ZINC000002053517 551739234 /nfs/dbraw/zinc/73/92/34/551739234.db2.gz ICVMKMIIBQRYMX-LUOAPIJWSA-N -1 3 564.661 7.837 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(F)cc4F)nc3c2)c1[O-] ZINC000002068750 551746453 /nfs/dbraw/zinc/74/64/53/551746453.db2.gz PGNYZKDGMDPTRJ-YPXUMCKCSA-N -1 3 552.169 7.153 50 30 KKEAHM COc1ccc(-c2nc3cc(/N=C/c4cc(Br)ccc4[O-])ccc3o2)cc1Br ZINC000002071560 551747374 /nfs/dbraw/zinc/74/73/74/551747374.db2.gz CLUYKSCUCXIBBO-BHGWPJFGSA-N -1 3 502.162 6.485 50 30 KKEAHM [O-]c1ccc(Cl)cc1/C=N/c1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 ZINC000002071546 551747411 /nfs/dbraw/zinc/74/74/11/551747411.db2.gz CVCHTTLVVSHTDD-YSURURNPSA-N -1 3 509.130 6.862 50 30 KKEAHM N#Cc1c([N-]C(=O)c2nn3c(nc(-c4ccccc4)cc3C(F)(F)F)c2Br)sc2c1CCCC2 ZINC000002071316 551747418 /nfs/dbraw/zinc/74/74/18/551747418.db2.gz FOJNQRWAXIKSSD-UHFFFAOYSA-N -1 3 546.372 6.242 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4ccccc4s3)c2)c1[O-] ZINC000002071852 551747518 /nfs/dbraw/zinc/74/75/18/551747518.db2.gz AXDDZLMIUOTYRP-BRJLIKDPSA-N -1 3 532.257 7.343 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1nn3c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]3C(F)(F)F)CCCCC2 ZINC000002088443 551758097 /nfs/dbraw/zinc/75/80/97/551758097.db2.gz KIGFTAGJKTXBQX-SJLPKXTDSA-N -1 3 519.980 6.651 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1nn3c(c1Cl)N[C@H](c1ccccc1)C[C@H]3C(F)(F)F)CCCCC2 ZINC000002088442 551758105 /nfs/dbraw/zinc/75/81/05/551758105.db2.gz KIGFTAGJKTXBQX-WMZOPIPTSA-N -1 3 519.980 6.651 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)F)sc2C1 ZINC000002107760 551764970 /nfs/dbraw/zinc/76/49/70/551764970.db2.gz VOMRAAQMCPCKQK-INIZCTEOSA-N -1 3 505.594 6.670 50 30 KKEAHM CCC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3I)sc2C1 ZINC000002158557 551780337 /nfs/dbraw/zinc/78/03/37/551780337.db2.gz LGXSNRWANAIJDM-ZDUSSCGKSA-N -1 3 537.492 5.892 50 30 KKEAHM [O-]c1ccc2ccccc2c1/C=N/[C@H](c1ccccc1)[C@H](/N=C/c1c(O)ccc2ccccc21)c1ccccc1 ZINC000002182686 551785725 /nfs/dbraw/zinc/78/57/25/551785725.db2.gz XZHFWJJEJMNIAF-WHWCEDJFSA-N -1 3 520.632 8.425 50 30 KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccc(OCCc3ccccc3)cc2)n1 ZINC000002287000 551807079 /nfs/dbraw/zinc/80/70/79/551807079.db2.gz HRFGDZDWLIXLFG-UHFFFAOYSA-N -1 3 549.462 6.943 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)sc2C1 ZINC000002595190 552134255 /nfs/dbraw/zinc/13/42/55/552134255.db2.gz CTGNJKBRDXSIQY-CYBMUJFWSA-N -1 3 532.518 7.464 50 30 KKEAHM N#Cc1c([N-]C(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc32)sc2c1CCCCC2 ZINC000002726888 552167111 /nfs/dbraw/zinc/16/71/11/552167111.db2.gz KOUKOJOTDBNNPZ-UHFFFAOYSA-N -1 3 517.079 6.884 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002775327 552186431 /nfs/dbraw/zinc/18/64/31/552186431.db2.gz LZZPYYAOPMYTBQ-DWXRJYCRSA-N -1 3 542.028 5.004 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000002776358 552187132 /nfs/dbraw/zinc/18/71/32/552187132.db2.gz XUXHMRGENPUEKV-DEOSSOPVSA-N -1 3 512.002 5.280 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002776378 552187427 /nfs/dbraw/zinc/18/74/27/552187427.db2.gz CYSLICZRWGFRAB-NSYGIPOTSA-N -1 3 574.899 6.522 50 30 KKEAHM CC(C)COc1cccc(-c2cc(C(=O)NC(=S)[N-]c3sc4c(c3C#N)CCCC4)c3ccccc3n2)c1 ZINC000002777341 552187745 /nfs/dbraw/zinc/18/77/45/552187745.db2.gz BPFNAWQVYLHPAU-UHFFFAOYSA-N -1 3 540.714 6.875 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4ccccc4o3)c2)c1[O-] ZINC000003066528 552284996 /nfs/dbraw/zinc/28/49/96/552284996.db2.gz GDFQHWFOFHGJLE-BHGWPJFGSA-N -1 3 502.162 6.485 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)c1[O-] ZINC000003083392 552285849 /nfs/dbraw/zinc/28/58/49/552285849.db2.gz XEHVCTCZRXEZII-KIBLKLHPSA-N -1 3 520.152 6.624 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c1[O-] ZINC000003089553 552286392 /nfs/dbraw/zinc/28/63/92/552286392.db2.gz VHINIIPXURPTKG-XODNFHPESA-N -1 3 558.270 7.782 50 30 KKEAHM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1cc(-c2ccccc2)c([O-])c(-c2ccccc2)c1 ZINC000003633825 552398699 /nfs/dbraw/zinc/39/86/99/552398699.db2.gz CMBSTDIJTZALQO-PGUFJCEWSA-N -1 3 521.660 9.189 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2s1)NCCOc1ccc(Cl)cc1 ZINC000003666325 552409246 /nfs/dbraw/zinc/40/92/46/552409246.db2.gz XSBAZOQCAXDFEQ-WCMJOSRZSA-N -1 3 548.089 6.846 50 30 KKEAHM Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CCCC5)c(Cl)c3n2)cc1 ZINC000003670827 552411981 /nfs/dbraw/zinc/41/19/81/552411981.db2.gz SDZVXWUYVLIHGO-UHFFFAOYSA-N -1 3 515.948 6.441 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2cc(-c3nc4ncccc4o3)ccc2C)c1[O-] ZINC000004046729 552431136 /nfs/dbraw/zinc/43/11/36/552431136.db2.gz ZKLYOUGWUDIWPZ-KBKYJPHKSA-N -1 3 531.204 6.578 50 30 KKEAHM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000004065526 552432469 /nfs/dbraw/zinc/43/24/69/552432469.db2.gz IZHBWZBKHCKFGO-MQNRADLISA-N -1 3 525.830 6.796 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000004067212 552432654 /nfs/dbraw/zinc/43/26/54/552432654.db2.gz RAMCUYJHJZKSFT-XMMPIXPASA-N -1 3 526.427 5.307 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000004077798 552433345 /nfs/dbraw/zinc/43/33/45/552433345.db2.gz USFZCJNMTIVBHL-YHAMSUFESA-N -1 3 539.857 7.186 50 30 KKEAHM CCCC(=O)N1CCN(c2ccc(/N=C/c3c([O-])c(OC)cc(Br)c3Br)cc2)CC1 ZINC000004121793 552439428 /nfs/dbraw/zinc/43/94/28/552439428.db2.gz FRKINRQSLXYOTR-AFUMVMLFSA-N -1 3 539.268 5.125 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5ccccc5)cc4C(F)(F)F)c3Br)sc2C1 ZINC000006075246 552527218 /nfs/dbraw/zinc/52/72/18/552527218.db2.gz TVFRHLCQWWYLBR-OAHLLOKOSA-N -1 3 602.480 7.514 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000006195771 552567912 /nfs/dbraw/zinc/56/79/12/552567912.db2.gz BMSXFXKTOUAKSG-JOCHJYFZSA-N -1 3 518.448 5.643 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NCc2cccc(Br)c2)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008427569 553020256 /nfs/dbraw/zinc/02/02/56/553020256.db2.gz RPHAATKHABHPFC-YZSQISJMSA-N -1 3 541.454 6.139 50 30 KKEAHM C=C1[C@@H](C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)[C@@H]1C(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000008431392 553022911 /nfs/dbraw/zinc/02/29/11/553022911.db2.gz CTQDSJRNXOQIJW-LOYHVIPDSA-N -1 3 630.748 5.284 50 30 KKEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000008433280 553028583 /nfs/dbraw/zinc/02/85/83/553028583.db2.gz DJOHXYKSEGUAKQ-DEOSSOPVSA-N -1 3 548.661 6.242 50 30 KKEAHM COc1cc(-c2nc3ccccn3c2/N=C/c2cc(I)cc(I)c2OC)ccc1[O-] ZINC000008434963 553029620 /nfs/dbraw/zinc/02/96/20/553029620.db2.gz TVEVZFROUQSUDU-BRJLIKDPSA-N -1 3 625.204 5.684 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008441710 553041861 /nfs/dbraw/zinc/04/18/61/553041861.db2.gz WTSQRMUIKCLZEM-MHZLTWQESA-N -1 3 536.609 7.007 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1nn3c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]3C(F)(F)F)CCCC2 ZINC000008455860 553074000 /nfs/dbraw/zinc/07/40/00/553074000.db2.gz OODAWVXUHZKNGA-WBVHZDCISA-N -1 3 584.849 7.024 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000008837909 553164828 /nfs/dbraw/zinc/16/48/28/553164828.db2.gz VAXIMGQSQCMREK-DEOSSOPVSA-N -1 3 516.575 5.413 50 30 KKEAHM CCOc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)ccc1[O-] ZINC000008853520 553166787 /nfs/dbraw/zinc/16/67/87/553166787.db2.gz JHWHDVMIXQGSDO-VTNSRFBWSA-N -1 3 515.972 7.228 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(F)c(Cl)c4)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872790 553174116 /nfs/dbraw/zinc/17/41/16/553174116.db2.gz VJIHGDYNNHGNRY-IBBHUPRXSA-N -1 3 572.988 7.382 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(Br)cc4)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872788 553174172 /nfs/dbraw/zinc/17/41/72/553174172.db2.gz ANXBOHLVLKFTNI-OKCVXOCRSA-N -1 3 599.449 7.352 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3c(Cl)cccc3Cl)nc(N3CCCCCC3)n2)cc1 ZINC000008872914 553174311 /nfs/dbraw/zinc/17/43/11/553174311.db2.gz RNRJNVXAHODQQH-QFEZKATASA-N -1 3 501.378 5.657 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008893631 553177166 /nfs/dbraw/zinc/17/71/66/553177166.db2.gz PQCIMTSBTQLHIZ-SANMLTNESA-N -1 3 526.658 7.002 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008893631 553177167 /nfs/dbraw/zinc/17/71/67/553177167.db2.gz PQCIMTSBTQLHIZ-SANMLTNESA-N -1 3 526.658 7.002 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000008894024 553177177 /nfs/dbraw/zinc/17/71/77/553177177.db2.gz SREDVBSOOZCYOI-QHCPKHFHSA-N -1 3 515.547 5.613 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000008934748 553193271 /nfs/dbraw/zinc/19/32/71/553193271.db2.gz LOZVBPMQPZIROO-QHCPKHFHSA-N -1 3 515.547 5.613 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000008973650 553195196 /nfs/dbraw/zinc/19/51/96/553195196.db2.gz AAMZJVAGQQDSGI-XMMPIXPASA-N -1 3 502.567 6.316 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008980582 553196091 /nfs/dbraw/zinc/19/60/91/553196091.db2.gz CPDHYVVDKJGWPZ-DEOSSOPVSA-N -1 3 518.566 5.852 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000008996972 553197439 /nfs/dbraw/zinc/19/74/39/553197439.db2.gz SSNZNDDPCGYRJJ-XMMPIXPASA-N -1 3 514.603 5.967 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009008199 553198466 /nfs/dbraw/zinc/19/84/66/553198466.db2.gz GHSHMRXUEMOWLA-RUZDIDTESA-N -1 3 514.603 6.220 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000009010199 553199687 /nfs/dbraw/zinc/19/96/87/553199687.db2.gz BDIROGJSONMMGD-DWXRJYCRSA-N -1 3 526.029 5.766 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000009043881 553203172 /nfs/dbraw/zinc/20/31/72/553203172.db2.gz KUBMEDBKZZHLLB-QFIPXVFZSA-N -1 3 506.605 5.775 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009066435 553206174 /nfs/dbraw/zinc/20/61/74/553206174.db2.gz CAFGUMMHUXJQKI-SANMLTNESA-N -1 3 526.658 7.002 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009066435 553206175 /nfs/dbraw/zinc/20/61/75/553206175.db2.gz CAFGUMMHUXJQKI-SANMLTNESA-N -1 3 526.658 7.002 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009069234 553206768 /nfs/dbraw/zinc/20/67/68/553206768.db2.gz GQAVLZHHPKCLJN-DEOSSOPVSA-N -1 3 519.022 6.865 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000009113283 553210607 /nfs/dbraw/zinc/21/06/07/553210607.db2.gz APYFMZFICPNNQH-VWLOTQADSA-N -1 3 510.030 5.834 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccs3)sc2c1 ZINC000009124417 553212833 /nfs/dbraw/zinc/21/28/33/553212833.db2.gz BNKTYIZDSIBFQE-MCMMXHMISA-N -1 3 504.589 5.473 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009186570 553217594 /nfs/dbraw/zinc/21/75/94/553217594.db2.gz ZCTZBSPRSYLQRG-DEOSSOPVSA-N -1 3 500.551 6.092 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000009186828 553217805 /nfs/dbraw/zinc/21/78/05/553217805.db2.gz NAVZWLUXJDWMFL-XMMPIXPASA-N -1 3 519.022 6.748 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009186769 553217904 /nfs/dbraw/zinc/21/79/04/553217904.db2.gz DUZRZWNDQMQIPG-SANMLTNESA-N -1 3 526.658 7.084 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009186769 553217906 /nfs/dbraw/zinc/21/79/06/553217906.db2.gz DUZRZWNDQMQIPG-SANMLTNESA-N -1 3 526.658 7.084 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2OC)cc1 ZINC000009235226 553225158 /nfs/dbraw/zinc/22/51/58/553225158.db2.gz XWZSWQSVKYGXDN-XMMPIXPASA-N -1 3 500.576 5.795 50 30 KKEAHM COc1ccccc1[C@H]1C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000009271251 553230741 /nfs/dbraw/zinc/23/07/41/553230741.db2.gz CZIASHKWKAHJJA-QHCPKHFHSA-N -1 3 504.995 6.358 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009290924 553234525 /nfs/dbraw/zinc/23/45/25/553234525.db2.gz QHENEMAXFPOTIF-CPJLOUKISA-N -1 3 512.587 5.720 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009334005 553243143 /nfs/dbraw/zinc/24/31/43/553243143.db2.gz DEGPPSAZUPETCF-QHCPKHFHSA-N -1 3 518.660 6.837 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009339996 553243670 /nfs/dbraw/zinc/24/36/70/553243670.db2.gz NYALOXHUKYPVFO-RUZDIDTESA-N -1 3 514.603 6.103 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccccc2OC)cc1 ZINC000009359345 553247925 /nfs/dbraw/zinc/24/79/25/553247925.db2.gz VBNFHPOCQLGNLN-RUZDIDTESA-N -1 3 514.603 6.049 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000009360121 553248257 /nfs/dbraw/zinc/24/82/57/553248257.db2.gz LXKXCRQYJLHYDN-CPJLOUKISA-N -1 3 514.578 6.159 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009360412 553248412 /nfs/dbraw/zinc/24/84/12/553248412.db2.gz ADQQJGZKEYCQAD-PUAOIOHZSA-N -1 3 512.587 5.720 50 30 KKEAHM [O-]c1c(C=NNc2ccc3ccccc3n2)cc(Cc2ccccc2)cc1C=NNc1ccc2ccccc2n1 ZINC000009426232 553259603 /nfs/dbraw/zinc/25/96/03/553259603.db2.gz JCRCMJKIYQQINZ-TWOPAUOSSA-N -1 3 522.612 6.971 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000009461160 553267415 /nfs/dbraw/zinc/26/74/15/553267415.db2.gz VFCNYVJGKCUCOH-DEOSSOPVSA-N -1 3 516.575 5.501 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000009510945 553276304 /nfs/dbraw/zinc/27/63/04/553276304.db2.gz NFCXIDHYKKJBGH-BSEYFRJRSA-N -1 3 514.559 5.117 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000009680311 553296547 /nfs/dbraw/zinc/29/65/47/553296547.db2.gz ZCFRLLZAVWCIRM-XHCCPWGMSA-N -1 3 522.041 6.292 50 30 KKEAHM CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1cc(Br)ccc1[O-] ZINC000012410973 553363162 /nfs/dbraw/zinc/36/31/62/553363162.db2.gz OKVDCLFERLLXMO-OPEKNORGSA-N -1 3 515.433 5.154 50 30 KKEAHM O=c1c(Cc2ccccc2)c([O-])c(/C=N/OCc2cccc(Cl)c2)cn1Cc1ccc(Cl)cc1Cl ZINC000012960157 553430581 /nfs/dbraw/zinc/43/05/81/553430581.db2.gz KCUMUJZUYNGMDB-XAZZYMPDSA-N -1 3 527.835 6.704 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000013549060 553469974 /nfs/dbraw/zinc/46/99/74/553469974.db2.gz LUNUNBZLAKMUTE-DEOSSOPVSA-N -1 3 500.576 5.659 50 30 KKEAHM CCCOc1ccc(/C=N/N(C)c2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)c([O-])c1 ZINC000016310152 553559709 /nfs/dbraw/zinc/55/97/09/553559709.db2.gz OINPRSQQDQTTSC-RDRPBHBLSA-N -1 3 517.427 6.538 50 30 KKEAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000017863072 553600210 /nfs/dbraw/zinc/60/02/10/553600210.db2.gz WVECGOSHLCROMP-SMIHKQSGSA-N -1 3 520.010 5.212 50 30 KKEAHM CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000018045345 553602127 /nfs/dbraw/zinc/60/21/27/553602127.db2.gz GZCWSEBHFBQBQX-FCEKVYKBSA-N -1 3 511.578 5.187 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc(Cl)cc1Cl ZINC000018197071 553608652 /nfs/dbraw/zinc/60/86/52/553608652.db2.gz FFCGUMSHEQQCKZ-FPTDNZKUSA-N -1 3 508.430 6.492 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000019535821 553614614 /nfs/dbraw/zinc/61/46/14/553614614.db2.gz PXFDYWKGMCPWIS-QFIPXVFZSA-N -1 3 518.448 5.643 50 30 KKEAHM CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000019848591 553623624 /nfs/dbraw/zinc/62/36/24/553623624.db2.gz ZFTAAHUTCSAKMW-QFIPXVFZSA-N -1 3 520.464 5.891 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000019880963 553629462 /nfs/dbraw/zinc/62/94/62/553629462.db2.gz CBBQCOKUNOFLPT-NSYGIPOTSA-N -1 3 512.002 5.376 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000019880959 553629545 /nfs/dbraw/zinc/62/95/45/553629545.db2.gz CBBQCOKUNOFLPT-GKVSMKOHSA-N -1 3 512.002 5.376 50 30 KKEAHM COc1ccc2ccccc2c1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(NCc2ccccc2)n1 ZINC000020074389 553676237 /nfs/dbraw/zinc/67/62/37/553676237.db2.gz XVEOJZCHSNETEV-YKQZZPSBSA-N -1 3 520.553 5.743 50 30 KKEAHM Cc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1 ZINC000097946755 553781610 /nfs/dbraw/zinc/78/16/10/553781610.db2.gz IZFCCJLAMBFXNC-XAJMEMKASA-N -1 3 543.645 6.460 50 30 KKEAHM Cc1ccc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1 ZINC000097946755 553781613 /nfs/dbraw/zinc/78/16/13/553781613.db2.gz IZFCCJLAMBFXNC-XAJMEMKASA-N -1 3 543.645 6.460 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C([O-])=C(c3nc4ccccc4s3)[C@H]2c2ccc(OC)cc2)nc1C ZINC000024193153 553790282 /nfs/dbraw/zinc/79/02/82/553790282.db2.gz HFHFEXQMRSAXQZ-HXUWFJFHSA-N -1 3 519.604 5.470 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000097951747 553811115 /nfs/dbraw/zinc/81/11/15/553811115.db2.gz HNKJOTIKEFESTF-VWLOTQADSA-N -1 3 542.613 5.881 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097952313 553814837 /nfs/dbraw/zinc/81/48/37/553814837.db2.gz RRLUUEASXKDGDH-AREMUKBSSA-N -1 3 526.614 6.269 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097952293 553814842 /nfs/dbraw/zinc/81/48/42/553814842.db2.gz IYAFGAPWDXNDIN-AREMUKBSSA-N -1 3 542.657 6.702 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(OC)c(C)c4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097952293 553814843 /nfs/dbraw/zinc/81/48/43/553814843.db2.gz IYAFGAPWDXNDIN-AREMUKBSSA-N -1 3 542.657 6.702 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097952559 553816677 /nfs/dbraw/zinc/81/66/77/553816677.db2.gz INUYJXGEODQJFB-MHZLTWQESA-N -1 3 540.641 6.578 50 30 KKEAHM C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097952559 553816678 /nfs/dbraw/zinc/81/66/78/553816678.db2.gz INUYJXGEODQJFB-MHZLTWQESA-N -1 3 540.641 6.578 50 30 KKEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2c1ccc(Cl)cc1 ZINC000097953058 553819211 /nfs/dbraw/zinc/81/92/11/553819211.db2.gz HFSCGEJKSQEHRG-QFIPXVFZSA-N -1 3 547.382 5.263 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C([O-])=C(c3nc4ccccc4s3)[C@H]2c2ccc(CC)cc2)nc1C ZINC000027021738 553824362 /nfs/dbraw/zinc/82/43/62/553824362.db2.gz XBJNUXSVADILKC-OAQYLSRUSA-N -1 3 517.632 6.024 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C)cc2)cc1C ZINC000097954908 553826467 /nfs/dbraw/zinc/82/64/67/553826467.db2.gz QSNIEWFIDBHETG-QHCPKHFHSA-N -1 3 534.634 5.817 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097955245 553830277 /nfs/dbraw/zinc/83/02/77/553830277.db2.gz ZJAGHHNVGGFHQH-MRDQGFSESA-N -1 3 526.614 6.110 50 30 KKEAHM CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097955245 553830281 /nfs/dbraw/zinc/83/02/81/553830281.db2.gz ZJAGHHNVGGFHQH-MRDQGFSESA-N -1 3 526.614 6.110 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097955769 553833980 /nfs/dbraw/zinc/83/39/80/553833980.db2.gz DBORTZYUYVMKJJ-YHAMSUFESA-N -1 3 526.614 5.974 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(O)c3)sc2c1 ZINC000097955842 553834658 /nfs/dbraw/zinc/83/46/58/553834658.db2.gz LLTBIZLPLMRARC-ODCWNRFASA-N -1 3 528.586 5.507 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097955851 553834735 /nfs/dbraw/zinc/83/47/35/553834735.db2.gz BSHIIZCSTUITQC-BZQUYTCOSA-N -1 3 528.586 5.420 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097956827 553842164 /nfs/dbraw/zinc/84/21/64/553842164.db2.gz NPIAVXWGVDHOGY-DEOSSOPVSA-N -1 3 560.672 6.192 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097956826 553842348 /nfs/dbraw/zinc/84/23/48/553842348.db2.gz NPIAVXWGVDHOGY-XMMPIXPASA-N -1 3 560.672 6.192 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000097956866 553842537 /nfs/dbraw/zinc/84/25/37/553842537.db2.gz LMUUCLHAOZOOHK-MHZLTWQESA-N -1 3 582.678 6.471 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3ccc(Br)cc3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000030072271 553855064 /nfs/dbraw/zinc/85/50/64/553855064.db2.gz CHJAIQPVRFZWEP-WGARJPEWSA-N -1 3 533.390 6.092 50 30 KKEAHM CCOc1cc(Br)c(Br)c(C=NNc2c(Cl)cc(Cl)cc2Cl)c1[O-] ZINC000097959014 553859751 /nfs/dbraw/zinc/85/97/51/553859751.db2.gz LLHLERUHNUVJSR-AERZKKPOSA-N -1 3 517.432 6.722 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097967271 553916387 /nfs/dbraw/zinc/91/63/87/553916387.db2.gz GHOPCFOADZDUFM-WENCNXQZSA-N -1 3 598.721 7.207 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097967317 553916780 /nfs/dbraw/zinc/91/67/80/553916780.db2.gz CHMVSBHKVCKRGA-UKPGIYTDSA-N -1 3 612.748 7.597 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000097967319 553916827 /nfs/dbraw/zinc/91/68/27/553916827.db2.gz XPRNTVKAFJGEPL-SSEXGKCCSA-N -1 3 614.720 6.901 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(Br)cc3)sc2c1 ZINC000097967478 553918891 /nfs/dbraw/zinc/91/88/91/553918891.db2.gz DRKGSZLCPZJMID-IZHWHUGBSA-N -1 3 561.457 6.474 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097967513 553919507 /nfs/dbraw/zinc/91/95/07/553919507.db2.gz ZERQKSOSMFROFS-JMQGSBJISA-N -1 3 570.667 6.590 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097967566 553920192 /nfs/dbraw/zinc/92/01/92/553920192.db2.gz GYKHENBMFVNPET-UKPGIYTDSA-N -1 3 612.748 7.679 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097967721 553922163 /nfs/dbraw/zinc/92/21/63/553922163.db2.gz AKPYIBNLIPDZIL-KEEVHDRGSA-N -1 3 598.721 7.289 50 30 KKEAHM CCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)[N-]c2ccc(N(C)C)cc2)cc1 ZINC000033354400 553929744 /nfs/dbraw/zinc/92/97/44/553929744.db2.gz WBBKNVDNKDNPOJ-UHFFFAOYSA-N -1 3 502.765 8.023 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097968347 553930811 /nfs/dbraw/zinc/93/08/11/553930811.db2.gz QMZDGQSIGVMSPD-XGCWNURASA-N -1 3 554.624 5.976 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097968346 553930823 /nfs/dbraw/zinc/93/08/23/553930823.db2.gz QMZDGQSIGVMSPD-SOKVYYICSA-N -1 3 554.624 5.976 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097969131 553936847 /nfs/dbraw/zinc/93/68/47/553936847.db2.gz NRPXHEPRIBZVTO-CRYYWNKWSA-N -1 3 556.640 6.200 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097969251 553938747 /nfs/dbraw/zinc/93/87/47/553938747.db2.gz MPICMOCLCBGXDP-XDBZFTIUSA-N -1 3 570.667 6.590 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000097969589 553942526 /nfs/dbraw/zinc/94/25/26/553942526.db2.gz XJYHAOMGDXJZLN-BGOLNKOXSA-N -1 3 612.748 7.453 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097969608 553942900 /nfs/dbraw/zinc/94/29/00/553942900.db2.gz WWYFWOHMVRIIKD-KWMCUTETSA-N -1 3 568.651 6.366 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1 ZINC000097969996 553948275 /nfs/dbraw/zinc/94/82/75/553948275.db2.gz ARUVKLHDGYVQME-KTBRYMIGSA-N -1 3 642.774 7.625 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000097970206 553950802 /nfs/dbraw/zinc/95/08/02/553950802.db2.gz TZUOXWWBQWPETP-ULKXQASOSA-N -1 3 632.738 7.689 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000097970209 553950908 /nfs/dbraw/zinc/95/09/08/553950908.db2.gz TZUOXWWBQWPETP-NBLPZQPVSA-N -1 3 632.738 7.689 50 30 KKEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc1 ZINC000097970235 553951193 /nfs/dbraw/zinc/95/11/93/553951193.db2.gz DONRJXXMKFYYOL-JCOAXYOVSA-N -1 3 633.795 8.213 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097970566 553956011 /nfs/dbraw/zinc/95/60/11/553956011.db2.gz FSZLIGBAXAQBIQ-ADXZGYQBSA-N -1 3 584.694 6.899 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970549 553956027 /nfs/dbraw/zinc/95/60/27/553956027.db2.gz MDRZDNAPJYGKIQ-GDLZYMKVSA-N -1 3 600.693 6.655 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097970645 553957255 /nfs/dbraw/zinc/95/72/55/553957255.db2.gz NHIXYHRVZMFILZ-XBBWARJSSA-N -1 3 584.694 6.980 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(OCc4ccccc4)c3)nc2c(C)c1 ZINC000097970690 553957561 /nfs/dbraw/zinc/95/75/61/553957561.db2.gz YTBXSWFUEPUAKW-HKBQPEDESA-N -1 3 604.684 7.046 50 30 KKEAHM CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[N-]c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)C1 ZINC000097984870 554018750 /nfs/dbraw/zinc/01/87/50/554018750.db2.gz MYWHPRILKHMFCW-DEOSSOPVSA-N -1 3 543.627 6.952 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000098046619 554141481 /nfs/dbraw/zinc/14/14/81/554141481.db2.gz ZVZHXENIRKZNOU-SANMLTNESA-N -1 3 542.613 5.948 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000053292125 554332288 /nfs/dbraw/zinc/33/22/88/554332288.db2.gz OXBUWBPABFFGEW-DNOBIOAJSA-N -1 3 540.641 6.500 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000053306464 554333865 /nfs/dbraw/zinc/33/38/65/554333865.db2.gz YZVUUAFCXMKXRH-CLYVBNDRSA-N -1 3 538.669 7.009 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000053306464 554333868 /nfs/dbraw/zinc/33/38/68/554333868.db2.gz YZVUUAFCXMKXRH-CLYVBNDRSA-N -1 3 538.669 7.009 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000053307083 554334770 /nfs/dbraw/zinc/33/47/70/554334770.db2.gz VASYFMKXSVVOTM-VWLOTQADSA-N -1 3 544.629 6.112 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCC)c3)sc2c1 ZINC000053319148 554336350 /nfs/dbraw/zinc/33/63/50/554336350.db2.gz DFQQALJUILUIJC-CBZJRKILSA-N -1 3 556.640 6.200 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000053319198 554336688 /nfs/dbraw/zinc/33/66/88/554336688.db2.gz TZVUNXAVIKZLQW-HHHXNRCGSA-N -1 3 540.641 6.591 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000053319198 554336690 /nfs/dbraw/zinc/33/66/90/554336690.db2.gz TZVUNXAVIKZLQW-HHHXNRCGSA-N -1 3 540.641 6.591 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000053319410 554337902 /nfs/dbraw/zinc/33/79/02/554337902.db2.gz ZHHAGKOIHDLONR-SANMLTNESA-N -1 3 542.613 5.948 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000053332225 554338981 /nfs/dbraw/zinc/33/89/81/554338981.db2.gz IZEABDIZIXOKJN-SANMLTNESA-N -1 3 540.597 5.724 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000053336066 554341474 /nfs/dbraw/zinc/34/14/74/554341474.db2.gz HINZALNEPYMKJS-DXPJPUQTSA-N -1 3 542.613 5.810 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000053338530 554342692 /nfs/dbraw/zinc/34/26/92/554342692.db2.gz SZADKFGJAVWAFH-HHHXNRCGSA-N -1 3 570.667 6.547 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053338907 554343028 /nfs/dbraw/zinc/34/30/28/554343028.db2.gz VKWFMAPDLQTJQC-RUZDIDTESA-N -1 3 556.596 5.254 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc(F)cc1 ZINC000100455092 554396142 /nfs/dbraw/zinc/39/61/42/554396142.db2.gz UHBBBRZFILMEHY-AZWSXNEJSA-N -1 3 525.317 5.613 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@H](c2ccc(F)cc2)C1=C([O-])C=Cc1ccccc1 ZINC000100455092 554396144 /nfs/dbraw/zinc/39/61/44/554396144.db2.gz UHBBBRZFILMEHY-AZWSXNEJSA-N -1 3 525.317 5.613 50 30 KKEAHM CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1[O-] ZINC000100502193 554405999 /nfs/dbraw/zinc/40/59/99/554405999.db2.gz STHUIPBLMXDGCD-KBKYJPHKSA-N -1 3 506.183 7.419 50 30 KKEAHM Cc1cc(I)cc(/C=N/c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c1[O-] ZINC000100540351 554412767 /nfs/dbraw/zinc/41/27/67/554412767.db2.gz PIHDIYBTFTWFTD-OPEKNORGSA-N -1 3 525.173 6.615 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000100559843 554417467 /nfs/dbraw/zinc/41/74/67/554417467.db2.gz GVQKZXPLGSCPKI-URAOTHONSA-N -1 3 608.518 7.082 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000100583196 554425261 /nfs/dbraw/zinc/42/52/61/554425261.db2.gz NBGFRSMHANGMDW-UVDDSOTQSA-N -1 3 604.099 6.437 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000059706423 554426338 /nfs/dbraw/zinc/42/63/38/554426338.db2.gz FSVQCVWFXBYEQK-WINIVTDRSA-N -1 3 600.506 5.503 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100593325 554429406 /nfs/dbraw/zinc/42/94/06/554429406.db2.gz MNBAEYPXMCAEFK-SONOPUAISA-N -1 3 626.544 6.418 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000100602780 554431834 /nfs/dbraw/zinc/43/18/34/554431834.db2.gz UQUUKXWTXRPNSI-DEOSSOPVSA-N -1 3 555.469 5.805 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCCCC)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000100680417 554446695 /nfs/dbraw/zinc/44/66/95/554446695.db2.gz IBJFIBKKOSMTIG-SANMLTNESA-N -1 3 588.726 7.054 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000100691557 554450137 /nfs/dbraw/zinc/45/01/37/554450137.db2.gz OBBARAORXXPLLL-PPHZAIPVSA-N -1 3 572.123 6.111 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3cc(I)ccc3[O-])nc(Nc3ccccc3)n2)c(C)c1 ZINC000100959345 554541909 /nfs/dbraw/zinc/54/19/09/554541909.db2.gz DWLWHPNTPFCARB-WGARJPEWSA-N -1 3 551.392 5.732 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc(Br)s1 ZINC000101089874 554581675 /nfs/dbraw/zinc/58/16/75/554581675.db2.gz IBNBTFDDFCJJTB-ZSEKCTLFSA-N -1 3 524.465 6.009 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000101204539 554674593 /nfs/dbraw/zinc/67/45/93/554674593.db2.gz RDRDQDBHKRTBIC-DNOBIOAJSA-N -1 3 616.505 5.122 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000101218414 554685487 /nfs/dbraw/zinc/68/54/87/554685487.db2.gz AOBFIWQULBMMTC-CLYVBNDRSA-N -1 3 632.573 5.838 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(CC)cc2)nc1C ZINC000101277836 554704091 /nfs/dbraw/zinc/70/40/91/554704091.db2.gz ZAPIVHLAAULHRM-ZHHPLPSFSA-N -1 3 532.618 5.300 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000101277736 554704256 /nfs/dbraw/zinc/70/42/56/554704256.db2.gz RLGDCJMKYZHUEJ-IIHDFJPDSA-N -1 3 558.656 5.867 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000101294188 554710635 /nfs/dbraw/zinc/71/06/35/554710635.db2.gz NSBZSVPFKXPGCY-RIIRCPHSSA-N -1 3 552.652 6.428 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000101294188 554710636 /nfs/dbraw/zinc/71/06/36/554710636.db2.gz NSBZSVPFKXPGCY-RIIRCPHSSA-N -1 3 552.652 6.428 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000101294254 554710922 /nfs/dbraw/zinc/71/09/22/554710922.db2.gz DQQNPDMITVQYGI-IKZPYDRGSA-N -1 3 554.624 5.819 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000101310257 554717252 /nfs/dbraw/zinc/71/72/52/554717252.db2.gz JJASZBMSRDAAFW-QMDVFYPZSA-N -1 3 582.678 6.518 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000101310261 554717331 /nfs/dbraw/zinc/71/73/31/554717331.db2.gz JJASZBMSRDAAFW-HYVCFMKYSA-N -1 3 582.678 6.518 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000101310285 554717677 /nfs/dbraw/zinc/71/76/77/554717677.db2.gz CUWHZHXKQLWLAE-FLJNSMSWSA-N -1 3 598.677 6.218 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000101310406 554717764 /nfs/dbraw/zinc/71/77/64/554717764.db2.gz CECZCGQCQJNBMF-SLPYKNDMSA-N -1 3 598.677 6.274 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 ZINC000101313480 554721923 /nfs/dbraw/zinc/72/19/23/554721923.db2.gz YUKUISDVRABOED-CJJGVWJISA-N -1 3 526.614 6.058 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3sc(-c4ccccc4)nc3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000101344554 554736893 /nfs/dbraw/zinc/73/68/93/554736893.db2.gz BGZSBWRRJIJXKQ-OAQYLSRUSA-N -1 3 559.669 6.015 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2ccccc2Cl)cc1OC ZINC000102052684 554871929 /nfs/dbraw/zinc/87/19/29/554871929.db2.gz DMVJBZXBMBKGDI-QYBDOPJKSA-N -1 3 528.008 5.794 50 30 KKEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cccc(Oc3ccccc3)c2)cc(OC)c1OC ZINC000102053421 554872385 /nfs/dbraw/zinc/87/23/85/554872385.db2.gz PMIPIOMRBRASTP-QYBDOPJKSA-N -1 3 539.588 5.892 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000102076497 554874559 /nfs/dbraw/zinc/87/45/59/554874559.db2.gz YAAOEFCXRQSSJY-UVBGKEGMSA-N -1 3 582.722 7.288 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000102076497 554874561 /nfs/dbraw/zinc/87/45/61/554874561.db2.gz YAAOEFCXRQSSJY-UVBGKEGMSA-N -1 3 582.722 7.288 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc(OCCC(C)C)c2)nc1C ZINC000102076536 554874752 /nfs/dbraw/zinc/87/47/52/554874752.db2.gz AIHTVJDFXIHUJU-WNQPQFFOSA-N -1 3 560.672 6.029 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccc(OCCC(C)C)c2)nc1C ZINC000102076555 554874865 /nfs/dbraw/zinc/87/48/65/554874865.db2.gz AIHTVJDFXIHUJU-AMKIGSDESA-N -1 3 560.672 6.029 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000102076786 554875068 /nfs/dbraw/zinc/87/50/68/554875068.db2.gz HGXYRFXDNVVVOH-SLPYKNDMSA-N -1 3 584.694 6.736 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102485555 554938263 /nfs/dbraw/zinc/93/82/63/554938263.db2.gz KMJLJGIWKIUUCZ-QKJBWNOYSA-N -1 3 514.603 5.947 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102485859 554938344 /nfs/dbraw/zinc/93/83/44/554938344.db2.gz VJHIWKHFLKUEAE-BUANBSPESA-N -1 3 504.564 5.458 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102491561 554939424 /nfs/dbraw/zinc/93/94/24/554939424.db2.gz FPBOBMAAYHODOF-AYWGPLOBSA-N -1 3 504.633 6.506 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102495106 554940324 /nfs/dbraw/zinc/94/03/24/554940324.db2.gz WFCYLEYMDSWMGB-GAPOMRBKSA-N -1 3 526.658 6.846 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102495106 554940326 /nfs/dbraw/zinc/94/03/26/554940326.db2.gz WFCYLEYMDSWMGB-GAPOMRBKSA-N -1 3 526.658 6.846 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102495583 554940383 /nfs/dbraw/zinc/94/03/83/554940383.db2.gz NQNRDWHZMWFUQA-NXLSWJSLSA-N -1 3 503.023 7.008 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1Cl ZINC000102509783 554945982 /nfs/dbraw/zinc/94/59/82/554945982.db2.gz QNTWGJQNGFWLKI-HOGKFDNTSA-N -1 3 527.802 5.518 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102510972 554946303 /nfs/dbraw/zinc/94/63/03/554946303.db2.gz BZXXGZRQFHNXQU-NPJIAGGLSA-N -1 3 516.594 6.584 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102515670 554947881 /nfs/dbraw/zinc/94/78/81/554947881.db2.gz CWOLWVBQOAVROD-UVDRRRQGSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102515670 554947882 /nfs/dbraw/zinc/94/78/82/554947882.db2.gz CWOLWVBQOAVROD-UVDRRRQGSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102517730 554948751 /nfs/dbraw/zinc/94/87/51/554948751.db2.gz YCCORVBWCAKOED-COUQNMRISA-N -1 3 500.576 5.557 50 30 KKEAHM COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102517730 554948753 /nfs/dbraw/zinc/94/87/53/554948753.db2.gz YCCORVBWCAKOED-COUQNMRISA-N -1 3 500.576 5.557 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000102520304 554949391 /nfs/dbraw/zinc/94/93/91/554949391.db2.gz NDZPXKXJGZACOQ-KQAPWQHSSA-N -1 3 542.613 5.725 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102525065 554951659 /nfs/dbraw/zinc/95/16/59/554951659.db2.gz WPYOIDPYEVCQQK-QKJBWNOYSA-N -1 3 500.595 6.802 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102525065 554951661 /nfs/dbraw/zinc/95/16/61/554951661.db2.gz WPYOIDPYEVCQQK-QKJBWNOYSA-N -1 3 500.595 6.802 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)cc3C)[C@@H]2c2ccc(CC)cc2)nc1C ZINC000102526348 554952106 /nfs/dbraw/zinc/95/21/06/554952106.db2.gz QVRVMMYEBJPTOG-TXTDGAROSA-N -1 3 596.705 6.704 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102529497 554953389 /nfs/dbraw/zinc/95/33/89/554953389.db2.gz IFVPGPZEVCVFRF-SBXHHDGASA-N -1 3 517.050 7.182 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000102539008 554956834 /nfs/dbraw/zinc/95/68/34/554956834.db2.gz CLNWWNCDIFPOHU-IUKMQXEJSA-N -1 3 514.603 6.028 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Cl)c3)sc2c1 ZINC000102546678 554959332 /nfs/dbraw/zinc/95/93/32/554959332.db2.gz QMJJHSVWTXLMMS-AIKCTZLLSA-N -1 3 517.006 6.208 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102549163 554960818 /nfs/dbraw/zinc/96/08/18/554960818.db2.gz GBZCFLCEYJTHQB-RFAFYKRUSA-N -1 3 526.614 5.817 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3)sc2c1 ZINC000102552204 554962576 /nfs/dbraw/zinc/96/25/76/554962576.db2.gz SANVYHBHTLXTHM-WBMUNJTESA-N -1 3 512.587 5.645 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3)sc2c1 ZINC000102552209 554962595 /nfs/dbraw/zinc/96/25/95/554962595.db2.gz SANVYHBHTLXTHM-FSDXSRJSSA-N -1 3 512.587 5.645 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000102553464 554963131 /nfs/dbraw/zinc/96/31/31/554963131.db2.gz LRFZTOTWTQMKBZ-TUKIDQFVSA-N -1 3 556.640 5.967 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102557543 554965235 /nfs/dbraw/zinc/96/52/35/554965235.db2.gz UQZUJGLXYBHBSH-JVJOXMINSA-N -1 3 540.641 6.343 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000102559108 554966470 /nfs/dbraw/zinc/96/64/70/554966470.db2.gz QMKNTDDWTQARGV-AFSDHNFUSA-N -1 3 628.747 7.134 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000102559115 554966481 /nfs/dbraw/zinc/96/64/81/554966481.db2.gz QMKNTDDWTQARGV-YTOFDDCBSA-N -1 3 628.747 7.134 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102560361 554967672 /nfs/dbraw/zinc/96/76/72/554967672.db2.gz DGHFKCVJCFLMKK-UVQFCUKQSA-N -1 3 584.694 6.660 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccs3)sc2c1 ZINC000102570542 554970244 /nfs/dbraw/zinc/97/02/44/554970244.db2.gz JVMTWIZMZVBYIA-LHRXRZTBSA-N -1 3 504.589 5.316 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000102595821 554976793 /nfs/dbraw/zinc/97/67/93/554976793.db2.gz BPUMWOLFMXIFCF-QMMFTLRZSA-N -1 3 614.720 6.826 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(CC)cc3)sc2c1 ZINC000102650777 554995647 /nfs/dbraw/zinc/99/56/47/554995647.db2.gz JSLAWAMHMXCUGR-CJJGVWJISA-N -1 3 542.613 5.655 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000102651336 554995853 /nfs/dbraw/zinc/99/58/53/554995853.db2.gz RHDNGQLAVGJGME-NIOKHIIOSA-N -1 3 541.585 5.771 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102651829 554996217 /nfs/dbraw/zinc/99/62/17/554996217.db2.gz VQNKEPRGKMLWSR-KODPQLEOSA-N -1 3 612.748 7.440 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102652505 554996809 /nfs/dbraw/zinc/99/68/09/554996809.db2.gz XXCKYHABQAHDNN-LQRKZSIOSA-N -1 3 586.666 6.052 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3F)sc2c1 ZINC000102654587 554997620 /nfs/dbraw/zinc/99/76/20/554997620.db2.gz CFTDZQANBPBEHM-WRPQUVRJSA-N -1 3 500.551 5.694 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102655868 554998655 /nfs/dbraw/zinc/99/86/55/554998655.db2.gz DGHFKCVJCFLMKK-NMBOLVOSSA-N -1 3 584.694 6.660 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102655866 554998670 /nfs/dbraw/zinc/99/86/70/554998670.db2.gz DGHFKCVJCFLMKK-GVXIODQWSA-N -1 3 584.694 6.660 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000102665706 555001679 /nfs/dbraw/zinc/00/16/79/555001679.db2.gz MJECKADPLYITDS-WZLGSTDNSA-N -1 3 504.608 5.662 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102679299 555004742 /nfs/dbraw/zinc/00/47/42/555004742.db2.gz PHIBLTKXJSFJQB-HTUFKCTLSA-N -1 3 542.613 5.653 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102690803 555008160 /nfs/dbraw/zinc/00/81/60/555008160.db2.gz ROWMWAGHLLXMKI-SBXHHDGASA-N -1 3 500.576 5.557 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000102690617 555008219 /nfs/dbraw/zinc/00/82/19/555008219.db2.gz KZLZXLWRGFRTRH-UVDRRRQGSA-N -1 3 529.574 5.765 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2OC)c1 ZINC000102691832 555008634 /nfs/dbraw/zinc/00/86/34/555008634.db2.gz TUYFMIFHKNDFTH-UVDRRRQGSA-N -1 3 530.602 5.565 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000102691718 555008651 /nfs/dbraw/zinc/00/86/51/555008651.db2.gz RAGBEVMELIGGAJ-NPJIAGGLSA-N -1 3 530.602 5.511 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2OC)c1 ZINC000102691826 555008667 /nfs/dbraw/zinc/00/86/67/555008667.db2.gz TUYFMIFHKNDFTH-ZZIWUOEGSA-N -1 3 530.602 5.565 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2F)cc1C ZINC000102695057 555010334 /nfs/dbraw/zinc/01/03/34/555010334.db2.gz BUJXHJAOWWUHNS-UVDRRRQGSA-N -1 3 502.567 5.996 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102695139 555010598 /nfs/dbraw/zinc/01/05/98/555010598.db2.gz YHUHSVWULODUKF-UVDRRRQGSA-N -1 3 528.586 5.335 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000102703148 555013342 /nfs/dbraw/zinc/01/33/42/555013342.db2.gz GHYYEWJQJHPWQA-DHJMZRGKSA-N -1 3 512.631 6.671 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000102703148 555013344 /nfs/dbraw/zinc/01/33/44/555013344.db2.gz GHYYEWJQJHPWQA-DHJMZRGKSA-N -1 3 512.631 6.671 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cccc(Br)c3)sc2c1 ZINC000102703999 555013740 /nfs/dbraw/zinc/01/37/40/555013740.db2.gz KUVWYRQWAOOGOS-MOBKVPTQSA-N -1 3 519.420 6.248 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2OC)cc1C ZINC000102705533 555014328 /nfs/dbraw/zinc/01/43/28/555014328.db2.gz BXPWCXLDGWWVNQ-SBXHHDGASA-N -1 3 530.602 5.565 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000102706522 555015077 /nfs/dbraw/zinc/01/50/77/555015077.db2.gz ZAANQVHICSCWLU-ZZIWUOEGSA-N -1 3 519.022 6.510 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC(C)C)cc2)cc1C ZINC000102707343 555015419 /nfs/dbraw/zinc/01/54/19/555015419.db2.gz UIOFJKRFXBLIFH-CZNAVJSXSA-N -1 3 528.630 6.335 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102712997 555017375 /nfs/dbraw/zinc/01/73/75/555017375.db2.gz IAHOWCDSXORBHR-RXDXAXPSSA-N -1 3 540.685 7.154 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102712997 555017379 /nfs/dbraw/zinc/01/73/79/555017379.db2.gz IAHOWCDSXORBHR-RXDXAXPSSA-N -1 3 540.685 7.154 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(C(=O)OC)cc3)sc2c1 ZINC000102715257 555018311 /nfs/dbraw/zinc/01/83/11/555018311.db2.gz QRKDZDIQXVURDW-NXLSWJSLSA-N -1 3 528.586 5.280 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102715378 555018538 /nfs/dbraw/zinc/01/85/38/555018538.db2.gz MNCYBFSEIRDCCX-IUKMQXEJSA-N -1 3 500.595 6.748 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102719664 555019609 /nfs/dbraw/zinc/01/96/09/555019609.db2.gz BBYFYJCAKZJUCJ-UUALVTFQSA-N -1 3 526.658 7.007 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102719664 555019612 /nfs/dbraw/zinc/01/96/12/555019612.db2.gz BBYFYJCAKZJUCJ-UUALVTFQSA-N -1 3 526.658 7.007 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102726158 555021864 /nfs/dbraw/zinc/02/18/64/555021864.db2.gz QUQBOCDOFIIELX-CZNAVJSXSA-N -1 3 528.630 6.337 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102728202 555022519 /nfs/dbraw/zinc/02/25/19/555022519.db2.gz LASAKGODSKHIFQ-CZNAVJSXSA-N -1 3 544.629 6.037 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102734126 555024596 /nfs/dbraw/zinc/02/45/96/555024596.db2.gz WIUSWSXXNPMSNI-CJJGVWJISA-N -1 3 528.630 6.337 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)nc2c(C)c1 ZINC000102735509 555025547 /nfs/dbraw/zinc/02/55/47/555025547.db2.gz SZBRRYZANGIISY-APJFQNNPSA-N -1 3 602.712 7.442 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000102735538 555025796 /nfs/dbraw/zinc/02/57/96/555025796.db2.gz AKWSCRIRFNPPCA-NBXYUPGTSA-N -1 3 588.685 7.133 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)nc2c(C)c1 ZINC000102735575 555025803 /nfs/dbraw/zinc/02/58/03/555025803.db2.gz NZKYDUXURDSEDY-CNVPOXKWSA-N -1 3 588.685 7.655 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc([N+](=O)[O-])cc3)nc2c(C)c1 ZINC000102737007 555026509 /nfs/dbraw/zinc/02/65/09/555026509.db2.gz QLUGADQCJFSLRD-NIOKHIIOSA-N -1 3 541.585 5.771 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102770912 555058522 /nfs/dbraw/zinc/05/85/22/555058522.db2.gz CLIPPIZVUZAKLZ-NSOCNUKWSA-N -1 3 524.642 6.678 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102770912 555058523 /nfs/dbraw/zinc/05/85/23/555058523.db2.gz CLIPPIZVUZAKLZ-NSOCNUKWSA-N -1 3 524.642 6.678 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102770853 555058626 /nfs/dbraw/zinc/05/86/26/555058626.db2.gz DPJQGHMCRVQFKD-NSOCNUKWSA-N -1 3 538.669 6.852 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102770853 555058628 /nfs/dbraw/zinc/05/86/28/555058628.db2.gz DPJQGHMCRVQFKD-NSOCNUKWSA-N -1 3 538.669 6.852 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102771338 555060422 /nfs/dbraw/zinc/06/04/22/555060422.db2.gz SLNZQTBQQJFPDY-WRPQUVRJSA-N -1 3 527.558 5.463 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccs3)nc2c(C)c1 ZINC000102771551 555060572 /nfs/dbraw/zinc/06/05/72/555060572.db2.gz WVGKVSNEQNZRAE-NWEGDZBLSA-N -1 3 502.617 5.924 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccs3)nc2c(C)c1 ZINC000102771551 555060575 /nfs/dbraw/zinc/06/05/75/555060575.db2.gz WVGKVSNEQNZRAE-NWEGDZBLSA-N -1 3 502.617 5.924 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102859650 555089988 /nfs/dbraw/zinc/08/99/88/555089988.db2.gz QEWZBVJYEAGQHX-NXLSWJSLSA-N -1 3 516.575 5.257 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102861617 555092007 /nfs/dbraw/zinc/09/20/07/555092007.db2.gz MDLNDNONNFTVOO-SBXHHDGASA-N -1 3 500.576 5.638 50 30 KKEAHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@@H]3c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000102862256 555092326 /nfs/dbraw/zinc/09/23/26/555092326.db2.gz ZUISLRHBEHGXKF-DNVJHFABSA-N -1 3 534.981 5.111 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102866807 555096060 /nfs/dbraw/zinc/09/60/60/555096060.db2.gz MBUDKLVJUMSIJL-CJJGVWJISA-N -1 3 542.613 5.791 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102870162 555100092 /nfs/dbraw/zinc/10/00/92/555100092.db2.gz GWFONCWXCNHDAU-SMOAUKQDSA-N -1 3 628.747 7.222 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102872242 555102897 /nfs/dbraw/zinc/10/28/97/555102897.db2.gz XYCLMLKJOOZHBT-RFRSNRLQSA-N -1 3 614.720 6.888 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102879160 555108451 /nfs/dbraw/zinc/10/84/51/555108451.db2.gz NGVWQUBAOVDDIY-NXLSWJSLSA-N -1 3 546.601 5.265 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102883661 555112213 /nfs/dbraw/zinc/11/22/13/555112213.db2.gz GPHGQMFRBNRSMD-APJFQNNPSA-N -1 3 626.775 7.831 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000102883822 555112224 /nfs/dbraw/zinc/11/22/24/555112224.db2.gz GKKKHLFDZCVXIK-KODPQLEOSA-N -1 3 612.748 7.296 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000102883962 555112636 /nfs/dbraw/zinc/11/26/36/555112636.db2.gz MHVXHOIJVWPATE-IUKMQXEJSA-N -1 3 530.602 5.647 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102884402 555113156 /nfs/dbraw/zinc/11/31/56/555113156.db2.gz URQDIUNGHVBFOQ-WNQPQFFOSA-N -1 3 526.614 5.953 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000102884657 555113766 /nfs/dbraw/zinc/11/37/66/555113766.db2.gz SBUCTQDPQWJYEJ-SMOAUKQDSA-N -1 3 604.684 6.834 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102885367 555115524 /nfs/dbraw/zinc/11/55/24/555115524.db2.gz MIVRXKBUTRHKOW-SBXHHDGASA-N -1 3 514.559 5.011 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889058 555122736 /nfs/dbraw/zinc/12/27/36/555122736.db2.gz QTAVQNLQKPLJCM-XGHLFYEISA-N -1 3 526.614 5.871 50 30 KKEAHM COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889058 555122738 /nfs/dbraw/zinc/12/27/38/555122738.db2.gz QTAVQNLQKPLJCM-XGHLFYEISA-N -1 3 526.614 5.871 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccs3)nc2c(C)c1 ZINC000102889015 555122971 /nfs/dbraw/zinc/12/29/71/555122971.db2.gz PZVOQGWTYHJBHZ-HFEWCJDKSA-N -1 3 504.589 5.372 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102890123 555125053 /nfs/dbraw/zinc/12/50/53/555125053.db2.gz WVUJLQSISKMJIO-XTUFCYCQSA-N -1 3 568.695 6.942 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000102890418 555125549 /nfs/dbraw/zinc/12/55/49/555125549.db2.gz AYNPCPBFCQURER-AZIATFRCSA-N -1 3 626.775 7.686 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1OC ZINC000102890776 555126177 /nfs/dbraw/zinc/12/61/77/555126177.db2.gz MWKCKCAFSYPJDM-CJJGVWJISA-N -1 3 528.630 6.201 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000102891645 555127398 /nfs/dbraw/zinc/12/73/98/555127398.db2.gz KNSZFCXTNBZHRW-HTUFKCTLSA-N -1 3 542.613 5.659 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000102891639 555127488 /nfs/dbraw/zinc/12/74/88/555127488.db2.gz KNSZFCXTNBZHRW-UJWLLDLUSA-N -1 3 542.613 5.659 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000102892337 555128391 /nfs/dbraw/zinc/12/83/91/555128391.db2.gz URNKHSBUPCXBEN-AIKCTZLLSA-N -1 3 532.618 5.393 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102895305 555134097 /nfs/dbraw/zinc/13/40/97/555134097.db2.gz LXDGEFHFEZQFJQ-NPJIAGGLSA-N -1 3 530.602 5.511 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102895925 555135452 /nfs/dbraw/zinc/13/54/52/555135452.db2.gz YUOJAGQCIDNURX-VGZNNGDKSA-N -1 3 598.721 7.132 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102895929 555135497 /nfs/dbraw/zinc/13/54/97/555135497.db2.gz YUOJAGQCIDNURX-UZGIXAGNSA-N -1 3 598.721 7.132 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCC)c3)sc2c1 ZINC000102896370 555136333 /nfs/dbraw/zinc/13/63/33/555136333.db2.gz GDMNMSWSHAUXTE-LLAWDOGUSA-N -1 3 556.640 6.043 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102897190 555137613 /nfs/dbraw/zinc/13/76/13/555137613.db2.gz MMWRZLYIGBJROA-RFAFYKRUSA-N -1 3 542.613 5.653 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102897193 555137628 /nfs/dbraw/zinc/13/76/28/555137628.db2.gz MMWRZLYIGBJROA-HTUFKCTLSA-N -1 3 542.613 5.653 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccccc2OC)cc1 ZINC000102897332 555137675 /nfs/dbraw/zinc/13/76/75/555137675.db2.gz TYECLEMJVXTJNA-NPJIAGGLSA-N -1 3 514.603 5.892 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102929543 555155303 /nfs/dbraw/zinc/15/53/03/555155303.db2.gz QCVLSBZHYNOTOQ-SBXHHDGASA-N -1 3 502.567 6.194 50 30 KKEAHM C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1nc(=O)c2c([n-]1)sc(C)c2-c1ccc(C)cc1 ZINC000103064259 555244896 /nfs/dbraw/zinc/24/48/96/555244896.db2.gz LCMZZWHWNUGPGI-UHFFFAOYSA-N -1 3 545.690 5.926 50 30 KKEAHM O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N([O-])[C@H]1CCCC[C@@H]1N(O)C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150340894 571457931 /nfs/dbraw/zinc/45/79/31/571457931.db2.gz VWHFLRGVWVBFFY-CXNSMIOJSA-N -1 3 714.906 9.583 50 30 KKEAHM CCCCCCCCCCCC[C@H](Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[n-]2)c1 ZINC000150345292 571459861 /nfs/dbraw/zinc/45/98/61/571459861.db2.gz JQADLJKVUIDLRH-UMSFTDKQSA-N -1 3 778.649 12.163 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150401366 571478278 /nfs/dbraw/zinc/47/82/78/571478278.db2.gz YMVLZIVZGIELPG-WHLCRQNOSA-N -1 3 646.600 6.229 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000150409752 571482074 /nfs/dbraw/zinc/48/20/74/571482074.db2.gz AOELLSRNDQRGSZ-JRPXNJEYSA-N -1 3 634.523 6.156 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000150435628 571495531 /nfs/dbraw/zinc/49/55/31/571495531.db2.gz RWRGISZWCFFKKW-HTDBSKDNSA-N -1 3 632.738 7.532 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1 ZINC000150435681 571495892 /nfs/dbraw/zinc/49/58/92/571495892.db2.gz HVHKVIAFIOCFPO-GXKLCEICSA-N -1 3 648.737 7.232 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000150442660 571499003 /nfs/dbraw/zinc/49/90/03/571499003.db2.gz JPZJVEQSSBQFFX-YKGWIAGDSA-N -1 3 636.970 7.354 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150509467 571519562 /nfs/dbraw/zinc/51/95/62/571519562.db2.gz XHSQOFXPJDAERL-WKRVVKTRSA-N -1 3 648.550 6.676 50 30 KKEAHM Cn1c([N-]C(=O)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)nc2ccccc21 ZINC000150553340 571520984 /nfs/dbraw/zinc/52/09/84/571520984.db2.gz HXRUUQLDAKKLKH-CMPLNLGQSA-N -1 3 625.235 6.384 50 30 KKEAHM Cn1c([N-]C(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)nc2ccccc21 ZINC000150553349 571520986 /nfs/dbraw/zinc/52/09/86/571520986.db2.gz HXRUUQLDAKKLKH-PWSUYJOCSA-N -1 3 625.235 6.384 50 30 KKEAHM CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc2s/c(=N/[N-]S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)n(C)c2c1 ZINC000150577531 571521734 /nfs/dbraw/zinc/52/17/34/571521734.db2.gz IOJYGPWCOQKISL-ULIFNZDWSA-N -1 3 715.042 6.539 50 30 KKEAHM COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000169704599 571559048 /nfs/dbraw/zinc/55/90/48/571559048.db2.gz NVAYIMNXZLAEQS-NTFQWFPTSA-N -1 3 598.490 5.256 50 30 KKEAHM C=CCc1c2c(ccc1[O-])n(CCn1c(C)c(C(=O)OCC)c3c1ccc(O)c3CC=C)c(C)c2C(=O)OCC ZINC000261490815 572109708 /nfs/dbraw/zinc/10/97/08/572109708.db2.gz FKDGRFNDVSYPIP-UHFFFAOYSA-N -1 3 544.648 6.135 50 30 KKEAHM CCCCCCCCCCCCCCCCn1c(N=NCc2cc(Br)c([O-])c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000261493128 572111344 /nfs/dbraw/zinc/11/13/44/572111344.db2.gz HYGCZZNZCPHEOP-RUMWWMSVSA-N -1 3 633.632 7.240 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(Br)c1[O-] ZINC000229948864 572173011 /nfs/dbraw/zinc/17/30/11/572173011.db2.gz GCONIFSZUBVXGN-AGTLBBOYSA-N -1 3 586.454 5.386 50 30 KKEAHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1ccc(Cl)cc1Cl)CCCC2 ZINC000229968034 572174511 /nfs/dbraw/zinc/17/45/11/572174511.db2.gz WXFRTQLZBGAHCD-YTFSRNRJSA-N -1 3 524.429 5.856 50 30 KKEAHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@@H]3c1cccc([N+](=O)[O-])c1)CCCC2 ZINC000229968594 572175421 /nfs/dbraw/zinc/17/54/21/572175421.db2.gz ZEKGEUXQBBSNIS-YTFSRNRJSA-N -1 3 534.981 5.111 50 30 KKEAHM CN(C)c1ccc(C=NN=C2SC(=Nc3ccccc3)C(=Nc3ccccc3)N2c2ccccc2)c([O-])c1 ZINC000252590692 572266681 /nfs/dbraw/zinc/26/66/81/572266681.db2.gz AUUYACATBKNECZ-UHFFFAOYSA-N -1 3 518.646 6.862 50 30 KKEAHM CCOc1cc(/C=C2/SC(=Nc3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)cc(Br)c1[O-] ZINC000252621662 572269645 /nfs/dbraw/zinc/26/96/45/572269645.db2.gz NEBBVRCWPHVIIE-HSAHHWRSSA-N -1 3 551.506 7.487 50 30 KKEAHM [O-]c1ccc(I)cc1C=Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1 ZINC000252624082 572270128 /nfs/dbraw/zinc/27/01/28/572270128.db2.gz PFTYUNFMMGXGKB-UHFFFAOYSA-N -1 3 581.298 7.412 50 30 KKEAHM CCOc1cc(/C=C2\SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1[O-] ZINC000252628072 572270889 /nfs/dbraw/zinc/27/08/89/572270889.db2.gz SHNJHVJBTCUXAV-JGEWFJSUSA-N -1 3 551.506 7.596 50 30 KKEAHM CCOc1cc(/C=C2\SC(=Nc3cc(C)cc(C)c3)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1[O-] ZINC000252642723 572272494 /nfs/dbraw/zinc/27/24/94/572272494.db2.gz ZOXPBLMXTCSICB-JGEWFJSUSA-N -1 3 507.055 7.487 50 30 KKEAHM COc1cc(Br)cc(/C=N/C[C@]2(O)CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)c1[O-] ZINC000253498217 572292352 /nfs/dbraw/zinc/29/23/52/572292352.db2.gz TVDJZFBATLLPAM-VGWZWKELSA-N -1 3 518.536 6.746 50 30 KKEAHM CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc(Br)c1[O-] ZINC000100231179 1069730383 /nfs/dbraw/zinc/73/03/83/1069730383.db2.gz OVHFUMJDKLPZKW-BNUIPMERSA-N -1 3 501.446 6.490 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000000666911 551517538 /nfs/dbraw/zinc/51/75/38/551517538.db2.gz OSUWSLKXPZXDPE-XHCCPWGMSA-N -1 3 522.041 6.292 50 30 biogenic,in-vitro KKEAHM N#Cc1c([N-]C(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)sc2c1CCCC2 ZINC000000673926 551520682 /nfs/dbraw/zinc/52/06/82/551520682.db2.gz GCWCFRBZUOKZIG-SWLSCSKDSA-N -1 3 511.982 6.323 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000000681749 551524531 /nfs/dbraw/zinc/52/45/31/551524531.db2.gz LPRZLVPWXHUBQR-CRYYWNKWSA-N -1 3 535.438 6.542 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000000703135 551530715 /nfs/dbraw/zinc/53/07/15/551530715.db2.gz GFKZPNOOJOEKCJ-RUZDIDTESA-N -1 3 510.571 6.533 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CC[C@H](C)C5)cc3n2)cc1 ZINC000000845169 551548316 /nfs/dbraw/zinc/54/83/16/551548316.db2.gz QISVFMGVLMVQID-ZDUSSCGKSA-N -1 3 511.529 5.734 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000000861308 551551213 /nfs/dbraw/zinc/55/12/13/551551213.db2.gz MZQGMZCHLANECT-MNNSJKJDSA-N -1 3 544.047 6.202 50 30 KKEAHM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000001067226 551602221 /nfs/dbraw/zinc/60/22/21/551602221.db2.gz DPISGKOOOJLHHC-JWIGPWBQSA-N -1 3 506.986 6.051 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(OC)c2)C3)cc(Br)c1[O-] ZINC000001077110 551604596 /nfs/dbraw/zinc/60/45/96/551604596.db2.gz FZTRBCOBZGCJTQ-CRYYWNKWSA-N -1 3 535.438 6.542 50 30 KKEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000001201753 551623600 /nfs/dbraw/zinc/62/36/00/551623600.db2.gz IGNYOIWVTNDFDY-VOIUYBSRSA-N -1 3 542.426 5.097 50 30 KKEAHM COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000001438880 551672387 /nfs/dbraw/zinc/67/23/87/551672387.db2.gz IVCDTBWXYJVTEU-LMKMVOKYSA-N -1 3 556.453 5.485 50 30 KKEAHM COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000001438877 551672458 /nfs/dbraw/zinc/67/24/58/551672458.db2.gz IVCDTBWXYJVTEU-PUAOIOHZSA-N -1 3 556.453 5.485 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000001450355 551675303 /nfs/dbraw/zinc/67/53/03/551675303.db2.gz UTSRKLBGGPCTKR-XMMPIXPASA-N -1 3 528.586 5.491 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000001451059 551675546 /nfs/dbraw/zinc/67/55/46/551675546.db2.gz ROSLLASECVFJCB-DEOSSOPVSA-N -1 3 500.576 5.795 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000001451422 551676033 /nfs/dbraw/zinc/67/60/33/551676033.db2.gz RLOXKQHPWLZZQO-SANMLTNESA-N -1 3 574.655 6.039 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001480646 551681465 /nfs/dbraw/zinc/68/14/65/551681465.db2.gz SIJJJBUKUMOQFL-RUZDIDTESA-N -1 3 560.628 5.730 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001482268 551682616 /nfs/dbraw/zinc/68/26/16/551682616.db2.gz HIMSTRUEUSMNJW-RUZDIDTESA-N -1 3 560.628 5.812 50 30 KKEAHM [O-]c1ccc(Br)cc1/C=N/c1ccc(Oc2ccc(/N=C/c3cc(Br)ccc3O)cc2)cc1 ZINC000001614335 551686240 /nfs/dbraw/zinc/68/62/40/551686240.db2.gz PHERVYAPPVPBKT-CMNXJCJSSA-N -1 3 566.249 7.916 50 30 biogenic KKEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2c1cccc(C(F)(F)F)c1 ZINC000001809069 551705331 /nfs/dbraw/zinc/70/53/31/551705331.db2.gz RSFZXGGSGBOHOK-QFIPXVFZSA-N -1 3 580.934 5.628 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)c1[O-] ZINC000001955170 551735808 /nfs/dbraw/zinc/73/58/08/551735808.db2.gz MLKYHFSPSPRJAW-BRJLIKDPSA-N -1 3 516.189 6.875 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(-c3nc4cc(C)ccc4o3)cc2C)c1[O-] ZINC000002053477 551739219 /nfs/dbraw/zinc/73/92/19/551739219.db2.gz XVSOTSDFPFJYQS-KBKYJPHKSA-N -1 3 530.216 7.101 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1[O-] ZINC000002055608 551739649 /nfs/dbraw/zinc/73/96/49/551739649.db2.gz UOUNXAIMZIXBTC-NSKAYECMSA-N -1 3 550.634 7.446 50 30 KKEAHM Cc1cc([O-])c(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)c(C)c1Cl ZINC000002071409 551747362 /nfs/dbraw/zinc/74/73/62/551747362.db2.gz KIAFKIGOHPSEQU-OPEKNORGSA-N -1 3 502.739 6.826 50 30 KKEAHM Cc1cccc(C)c1Nc1cc2c(ccc(Br)c2/N=C/c2cc(Br)ccc2[O-])o1 ZINC000002072477 551747509 /nfs/dbraw/zinc/74/75/09/551747509.db2.gz JVRNXJKHFHBXOP-RPPGKUMJSA-N -1 3 514.217 7.774 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)c1[O-] ZINC000002071754 551747527 /nfs/dbraw/zinc/74/75/27/551747527.db2.gz BOHDOWBSSNQRRA-KBKYJPHKSA-N -1 3 530.216 7.101 50 30 KKEAHM CCC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3c(C)onc3-c3c(Cl)cccc3Cl)sc2C1 ZINC000002081301 551751431 /nfs/dbraw/zinc/75/14/31/551751431.db2.gz AHBGLVOYQAWAKL-AWEZNQCLSA-N -1 3 502.467 7.683 50 30 KKEAHM C[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5ccccc5)cc4C(F)(F)F)c3Br)sc2C1 ZINC000002092666 551759298 /nfs/dbraw/zinc/75/92/98/551759298.db2.gz VSUZZBGSHCJOGT-LBPRGKRZSA-N -1 3 560.399 6.488 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000002261951 552084764 /nfs/dbraw/zinc/08/47/64/552084764.db2.gz WXUQVCRGXLUUMF-MRXNPFEDSA-N -1 3 523.584 6.752 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1[O-] ZINC000002743044 552172264 /nfs/dbraw/zinc/17/22/64/552172264.db2.gz DNWFVWAQTZFNJE-PGGKNCGUSA-N -1 3 560.308 5.681 50 30 KKEAHM C=CCOc1ccc(Br)cc1[C@H]1Nc2ccccc2C(=O)N1[N-]C(=O)c1ccccc1OCC ZINC000002745594 552173400 /nfs/dbraw/zinc/17/34/00/552173400.db2.gz FWSPOLMEHJYCCL-DEOSSOPVSA-N -1 3 522.399 5.324 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000002757447 552178845 /nfs/dbraw/zinc/17/88/45/552178845.db2.gz TWVXWXWWTBLVCL-ONOMSOESSA-N -1 3 560.046 6.038 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002757890 552179702 /nfs/dbraw/zinc/17/97/02/552179702.db2.gz DXEKSZWLLQBCMR-DWXRJYCRSA-N -1 3 558.096 5.721 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002775326 552186468 /nfs/dbraw/zinc/18/64/68/552186468.db2.gz LZZPYYAOPMYTBQ-HFJWLAOPSA-N -1 3 542.028 5.004 50 30 KKEAHM C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc(Br)ccc1[O-] ZINC000002882795 552208850 /nfs/dbraw/zinc/20/88/50/552208850.db2.gz BPEHIPZRVMRFHR-UHFFFAOYSA-N -1 3 513.339 5.349 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccccc4F)nc3c2)c1[O-] ZINC000003043376 552274562 /nfs/dbraw/zinc/27/45/62/552274562.db2.gz AILBBFIFGKVMPA-KIBLKLHPSA-N -1 3 520.152 6.624 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)c1[O-] ZINC000003066657 552285052 /nfs/dbraw/zinc/28/50/52/552285052.db2.gz ODISRUJSLIJVGD-BHGWPJFGSA-N -1 3 502.162 6.485 50 30 KKEAHM Cc1ccc(S(=O)(=O)[N-][C@@]2(Nc3ccc(C)c(C)c3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1 ZINC000003123208 552291120 /nfs/dbraw/zinc/29/11/20/552291120.db2.gz HWOOIYDEYJJGFP-FQEVSTJZSA-N -1 3 591.171 6.318 50 30 KKEAHM COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c1[O-] ZINC000003208260 552305087 /nfs/dbraw/zinc/30/50/87/552305087.db2.gz GBFNHEIXKLVIEV-BHGWPJFGSA-N -1 3 502.162 6.485 50 30 KKEAHM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cc(-c2ccccc2)c([O-])c(-c2ccccc2)c1 ZINC000003633827 552398746 /nfs/dbraw/zinc/39/87/46/552398746.db2.gz CMBSTDIJTZALQO-DHUJRADRSA-N -1 3 521.660 9.189 50 30 KKEAHM [O-]c1ccc(I)cc1/C=N/c1ccc2nc(SCc3ccc(Br)cc3)sc2c1 ZINC000003664006 552408365 /nfs/dbraw/zinc/40/83/65/552408365.db2.gz PFTYUNFMMGXGKB-BHGWPJFGSA-N -1 3 581.298 7.412 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(NC(=O)c3ccccc3Br)cc2)c1[O-] ZINC000004181472 552446653 /nfs/dbraw/zinc/44/66/53/552446653.db2.gz QUBIBRYLIYWZRF-OPEKNORGSA-N -1 3 583.074 6.691 50 30 KKEAHM CC(C)(C)c1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000004641152 552470054 /nfs/dbraw/zinc/47/00/54/552470054.db2.gz KQALCLSTZOMBTH-QHCPKHFHSA-N -1 3 503.023 7.030 50 30 KKEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000005357377 552499626 /nfs/dbraw/zinc/49/96/26/552499626.db2.gz RSFDOCJTSCUAEZ-DEOSSOPVSA-N -1 3 546.645 6.018 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cnn4c3nc(-c3ccc(Br)cc3)cc4C(F)(F)F)sc2C1 ZINC000006075249 552527209 /nfs/dbraw/zinc/52/72/09/552527209.db2.gz KOKSQTCAAGHBSA-OAHLLOKOSA-N -1 3 602.480 7.514 50 30 KKEAHM CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)[O-])C1 ZINC000006717453 552972411 /nfs/dbraw/zinc/97/24/11/552972411.db2.gz KIHYPELVXPAIDH-HNSNBQBZSA-N -1 3 516.604 6.773 50 30 investigational KKEAHM COc1cc(Br)cc(/C=N/c2ccc3oc(-c4cc(Br)cc(Br)c4)nc3c2)c1[O-] ZINC000008386017 552991544 /nfs/dbraw/zinc/99/15/44/552991544.db2.gz DTYNSEHGLBJHJT-KIBLKLHPSA-N -1 3 581.058 7.247 50 30 KKEAHM Cc1nn(-c2ccccc2)c(/N=C/c2cc(Br)ccc2[O-])c1-c1cccc(Br)c1 ZINC000008403757 553006507 /nfs/dbraw/zinc/00/65/07/553006507.db2.gz BBJOGPZHQBSKQO-VULFUBBASA-N -1 3 511.217 6.829 50 30 KKEAHM Cc1ccccc1Nc1nc(N=NCc2c3ccccc3cc3ccccc32)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008402499 553006524 /nfs/dbraw/zinc/00/65/24/553006524.db2.gz CUUUXRGNBGGZEK-MZFJOGFUSA-N -1 3 540.587 7.328 50 30 KKEAHM CCn1c2ccccc2nc1[N-]C(=O)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000008427036 553019306 /nfs/dbraw/zinc/01/93/06/553019306.db2.gz NLEKAYFMLSKJDY-YPMHNXCESA-N -1 3 639.262 6.867 50 30 KKEAHM C=CCOc1ccc(Br)cc1[C@@H]1Nc2ccc(Br)cc2C(=O)N1[N-]C(=O)c1ccccc1OCC ZINC000008432690 553026864 /nfs/dbraw/zinc/02/68/64/553026864.db2.gz WNVPGKZYIUEVIC-XMMPIXPASA-N -1 3 601.295 6.087 50 30 KKEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000008433279 553028530 /nfs/dbraw/zinc/02/85/30/553028530.db2.gz DJOHXYKSEGUAKQ-XMMPIXPASA-N -1 3 548.661 6.242 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000008440118 553036795 /nfs/dbraw/zinc/03/67/95/553036795.db2.gz SEDHYIFVHXUKLC-NSYGIPOTSA-N -1 3 590.898 5.758 50 30 biogenic,in-vitro KKEAHM COc1cc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000008441671 553041394 /nfs/dbraw/zinc/04/13/94/553041394.db2.gz DEPFHUNJJWREGN-LJAQVGFWSA-N -1 3 582.678 7.567 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@H]3c3ccc(OCc4ccccc4)cc3)nc2c(C)c1 ZINC000008441712 553041814 /nfs/dbraw/zinc/04/18/14/553041814.db2.gz PZMXBACWMQICOX-WJOKGBTCSA-N -1 3 586.669 8.021 50 30 KKEAHM C=CCc1ccc(OCc2ccc(C(=O)[N-]c3sc(C(=O)N(CC)CC)c(C)c3C(=O)OC)o2)c(OC)c1 ZINC000008454433 553068796 /nfs/dbraw/zinc/06/87/96/553068796.db2.gz WVIIDOIGXZBJIZ-UHFFFAOYSA-N -1 3 540.638 5.487 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000008744255 553134122 /nfs/dbraw/zinc/13/41/22/553134122.db2.gz INDRSUWJZPBGKS-NRFANRHFSA-N -1 3 520.607 5.327 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3ccccc3Br)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872890 553174271 /nfs/dbraw/zinc/17/42/71/553174271.db2.gz QBCNABJCOIJVCN-VULFUBBASA-N -1 3 533.390 6.092 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000008894006 553177130 /nfs/dbraw/zinc/17/71/30/553177130.db2.gz TWYWDPNMUFJVIG-VWLOTQADSA-N -1 3 512.631 6.694 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000008894006 553177131 /nfs/dbraw/zinc/17/71/31/553177131.db2.gz TWYWDPNMUFJVIG-VWLOTQADSA-N -1 3 512.631 6.694 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000008894004 553177187 /nfs/dbraw/zinc/17/71/87/553177187.db2.gz TWYWDPNMUFJVIG-RUZDIDTESA-N -1 3 512.631 6.694 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000008894004 553177188 /nfs/dbraw/zinc/17/71/88/553177188.db2.gz TWYWDPNMUFJVIG-RUZDIDTESA-N -1 3 512.631 6.694 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008894073 553177586 /nfs/dbraw/zinc/17/75/86/553177586.db2.gz RDPOIGAXEHZRCK-RUZDIDTESA-N -1 3 514.603 6.103 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000008894512 553177674 /nfs/dbraw/zinc/17/76/74/553177674.db2.gz KVFPUQCKDZFZFM-AREMUKBSSA-N -1 3 512.631 6.739 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(F)cc2)cc1C ZINC000008894996 553178075 /nfs/dbraw/zinc/17/80/75/553178075.db2.gz JSIFSGKEGXQOEK-DEOSSOPVSA-N -1 3 502.567 6.152 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000008973230 553195189 /nfs/dbraw/zinc/19/51/89/553195189.db2.gz WFZTVVFQPCDARS-XMMPIXPASA-N -1 3 500.576 5.877 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000008973324 553195225 /nfs/dbraw/zinc/19/52/25/553195225.db2.gz OALPKFYTQWTLTG-HSZRJFAPSA-N -1 3 502.548 5.105 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008973694 553195570 /nfs/dbraw/zinc/19/55/70/553195570.db2.gz IEFCUCGTZSAKNK-SANMLTNESA-N -1 3 512.631 6.910 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008973694 553195573 /nfs/dbraw/zinc/19/55/73/553195573.db2.gz IEFCUCGTZSAKNK-SANMLTNESA-N -1 3 512.631 6.910 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000008974022 553195788 /nfs/dbraw/zinc/19/57/88/553195788.db2.gz ZXIZBIUANZMFFA-RUZDIDTESA-N -1 3 514.603 6.103 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000008980488 553195980 /nfs/dbraw/zinc/19/59/80/553195980.db2.gz MBZNBVPJSMBLCD-XMMPIXPASA-N -1 3 500.576 5.795 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000008996457 553197201 /nfs/dbraw/zinc/19/72/01/553197201.db2.gz JROUNLCJJPOKNT-QHCPKHFHSA-N -1 3 515.547 5.613 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009007490 553198117 /nfs/dbraw/zinc/19/81/17/553198117.db2.gz WIHYQSAEIYTZAM-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000009008013 553198460 /nfs/dbraw/zinc/19/84/60/553198460.db2.gz PJCFIYHXZYCJCG-HSZRJFAPSA-N -1 3 516.575 5.413 50 30 KKEAHM C=CCn1c(CSc2nc3sc4c(c3c(=O)[n-]2)CCCC4)nnc1SC/C=C/c1ccccc1 ZINC000009041389 553202257 /nfs/dbraw/zinc/20/22/57/553202257.db2.gz VYZOZGMKMRERDP-DHZHZOJOSA-N -1 3 507.710 5.739 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000009041393 553202270 /nfs/dbraw/zinc/20/22/70/553202270.db2.gz RBXDWDHNBWUNEH-QHCPKHFHSA-N -1 3 502.548 5.105 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009044646 553203347 /nfs/dbraw/zinc/20/33/47/553203347.db2.gz DZWFIZNDZVXJIR-DEOSSOPVSA-N -1 3 516.575 5.413 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009046209 553203848 /nfs/dbraw/zinc/20/38/48/553203848.db2.gz KQDRJNTXSZRWEA-XMMPIXPASA-N -1 3 502.567 6.234 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(C)cc2)nc1C ZINC000009069511 553206922 /nfs/dbraw/zinc/20/69/22/553206922.db2.gz QGSXKBBLJNKNDD-NRFANRHFSA-N -1 3 506.580 5.037 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(F)c2)cc1 ZINC000009241540 553226287 /nfs/dbraw/zinc/22/62/87/553226287.db2.gz JQZXNDXCYSIMNS-XMMPIXPASA-N -1 3 502.567 6.234 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000009246568 553227318 /nfs/dbraw/zinc/22/73/18/553227318.db2.gz XCSRLFUXHJKMNM-RUZDIDTESA-N -1 3 526.029 5.800 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000009246566 553227328 /nfs/dbraw/zinc/22/73/28/553227328.db2.gz XCSRLFUXHJKMNM-VWLOTQADSA-N -1 3 526.029 5.800 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCOCC3)c(Cl)c2)c1[O-] ZINC000009246678 553227336 /nfs/dbraw/zinc/22/73/36/553227336.db2.gz KTXUOWVIZJDWHR-FOKLQQMPSA-N -1 3 518.633 5.557 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009271327 553230777 /nfs/dbraw/zinc/23/07/77/553230777.db2.gz DJVAUPUDFGCTKL-JOCHJYFZSA-N -1 3 504.633 6.447 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009271638 553231322 /nfs/dbraw/zinc/23/13/22/553231322.db2.gz YVEHLONBVLWPLV-HHHXNRCGSA-N -1 3 526.658 7.218 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009271638 553231324 /nfs/dbraw/zinc/23/13/24/553231324.db2.gz YVEHLONBVLWPLV-HHHXNRCGSA-N -1 3 526.658 7.218 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000009302166 553236405 /nfs/dbraw/zinc/23/64/05/553236405.db2.gz MMYIGFIXUQHBJD-NRFANRHFSA-N -1 3 504.608 5.709 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000009334364 553243174 /nfs/dbraw/zinc/24/31/74/553243174.db2.gz UXHOXXQULSTONX-HSZRJFAPSA-N -1 3 502.548 5.105 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000009339626 553243722 /nfs/dbraw/zinc/24/37/22/553243722.db2.gz ORFQSNSBZVXPPI-RUZDIDTESA-N -1 3 514.603 6.185 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(Cl)c3)sc2c1 ZINC000009350026 553244988 /nfs/dbraw/zinc/24/49/88/553244988.db2.gz GBNOKNXWHVKBOG-IZHWHUGBSA-N -1 3 517.006 6.364 50 30 KKEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000009350875 553245326 /nfs/dbraw/zinc/24/53/26/553245326.db2.gz PHPWPJKDXWPOQQ-IZHWHUGBSA-N -1 3 517.006 6.364 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccs3)sc2c1 ZINC000009412491 553257547 /nfs/dbraw/zinc/25/75/47/553257547.db2.gz ZHAVJIRSPJDGBY-QKFKETGDSA-N -1 3 518.616 5.863 50 30 KKEAHM COc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1[O-] ZINC000009434492 553263975 /nfs/dbraw/zinc/26/39/75/553263975.db2.gz JPMSWNATIRPQPY-WYMPLXKRSA-N -1 3 504.178 5.929 50 30 KKEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009436164 553264553 /nfs/dbraw/zinc/26/45/53/553264553.db2.gz BTXFQYRDPZXLFI-QYBDOPJKSA-N -1 3 510.615 6.328 50 30 KKEAHM Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009436164 553264556 /nfs/dbraw/zinc/26/45/56/553264556.db2.gz BTXFQYRDPZXLFI-QYBDOPJKSA-N -1 3 510.615 6.328 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000009459744 553266657 /nfs/dbraw/zinc/26/66/57/553266657.db2.gz GCKLBINBJNVHKW-XMMPIXPASA-N -1 3 516.550 5.606 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2OC)c1 ZINC000009464096 553269350 /nfs/dbraw/zinc/26/93/50/553269350.db2.gz QANLBLQGXKTKIV-QHCPKHFHSA-N -1 3 516.575 5.413 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000009680308 553296551 /nfs/dbraw/zinc/29/65/51/553296551.db2.gz ZCFRLLZAVWCIRM-PPHZAIPVSA-N -1 3 522.041 6.292 50 30 KKEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000009994392 553324968 /nfs/dbraw/zinc/32/49/68/553324968.db2.gz RVJIVVOVNMYQLQ-QFIPXVFZSA-N -1 3 520.607 5.427 50 30 KKEAHM CCCCCOP(=O)(OCCCCC)[C@]1([N-]S(=O)(=O)c2ccccc2)C=CC(=O)c2ccccc21 ZINC000013136879 553453134 /nfs/dbraw/zinc/45/31/34/553453134.db2.gz UNRLYUPDAJQPTR-AREMUKBSSA-N -1 3 519.600 6.177 50 30 KKEAHM C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)[N-]c2nnc(C3CC3)s2)ccc1Cl ZINC000013148728 553456126 /nfs/dbraw/zinc/45/61/26/553456126.db2.gz MFXLLCMKLYEQRD-UHFFFAOYSA-N -1 3 509.440 5.356 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000013553025 553470948 /nfs/dbraw/zinc/47/09/48/553470948.db2.gz VTTGNBFACRZYAP-DEOSSOPVSA-N -1 3 516.575 5.413 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(OC(C)C)cc3)sc2c1 ZINC000013570609 553473564 /nfs/dbraw/zinc/47/35/64/553473564.db2.gz HSICJYNNXGLUJQ-AREMUKBSSA-N -1 3 512.631 6.737 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cccc(Oc3ccccc3)c2)cc1OC ZINC000018197293 553608900 /nfs/dbraw/zinc/60/89/00/553608900.db2.gz GJXOCJIMAIEVEZ-SIBVEZHUSA-N -1 3 509.562 5.883 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000019880967 553629486 /nfs/dbraw/zinc/62/94/86/553629486.db2.gz CBBQCOKUNOFLPT-SSOJOUAXSA-N -1 3 512.002 5.376 50 30 KKEAHM O=S(=O)([N-]c1ccc(C(F)(F)F)cc1Cl)c1cc(C(F)(F)F)ccc1OCC(F)(F)F ZINC000095704675 553709351 /nfs/dbraw/zinc/70/93/51/553709351.db2.gz RLJHHSCKRNRQGB-UHFFFAOYSA-N -1 3 501.754 6.120 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(CC)cc2)nc1C ZINC000097951725 553810921 /nfs/dbraw/zinc/81/09/21/553810921.db2.gz CJZDWFFOUQSMJL-QHCPKHFHSA-N -1 3 532.618 5.457 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000097951749 553811150 /nfs/dbraw/zinc/81/11/50/553811150.db2.gz YXSQHYAHRLRRQV-SANMLTNESA-N -1 3 544.629 6.112 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000097952243 553814222 /nfs/dbraw/zinc/81/42/22/553814222.db2.gz ZSSKGIZWIMYICR-MHZLTWQESA-N -1 3 540.685 7.311 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000097952243 553814224 /nfs/dbraw/zinc/81/42/24/553814224.db2.gz ZSSKGIZWIMYICR-MHZLTWQESA-N -1 3 540.685 7.311 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097952314 553814692 /nfs/dbraw/zinc/81/46/92/553814692.db2.gz RRLUUEASXKDGDH-SANMLTNESA-N -1 3 526.614 6.269 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097952331 553815207 /nfs/dbraw/zinc/81/52/07/553815207.db2.gz KQRLLZXMQANQAS-SANMLTNESA-N -1 3 526.614 6.269 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cccc(Br)c3)sc2c1 ZINC000097952398 553815305 /nfs/dbraw/zinc/81/53/05/553815305.db2.gz AFXVXVMHQBCYEG-QHCPKHFHSA-N -1 3 533.447 6.713 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000097955041 553827929 /nfs/dbraw/zinc/82/79/29/553827929.db2.gz VCPAFSTVRCEUTE-ODCWNRFASA-N -1 3 528.586 5.425 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000097955050 553827993 /nfs/dbraw/zinc/82/79/93/553827993.db2.gz MEOFQBLSASCEKX-VKGTZQKMSA-N -1 3 538.669 7.143 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000097955050 553827995 /nfs/dbraw/zinc/82/79/95/553827995.db2.gz MEOFQBLSASCEKX-VKGTZQKMSA-N -1 3 538.669 7.143 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097955090 553828316 /nfs/dbraw/zinc/82/83/16/553828316.db2.gz DPIXBAYOUNYRCW-QUGAMOGWSA-N -1 3 526.614 6.028 50 30 KKEAHM COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097955090 553828317 /nfs/dbraw/zinc/82/83/17/553828317.db2.gz DPIXBAYOUNYRCW-QUGAMOGWSA-N -1 3 526.614 6.028 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000097955087 553828415 /nfs/dbraw/zinc/82/84/15/553828415.db2.gz IOMDXLIZGUSVTP-CRYYWNKWSA-N -1 3 540.641 6.535 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(CC)cc2)nc1C ZINC000097955186 553829513 /nfs/dbraw/zinc/82/95/13/553829513.db2.gz PIOZQPXFOJQUMO-NDEPHWFRSA-N -1 3 596.705 6.861 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000097955238 553830338 /nfs/dbraw/zinc/83/03/38/553830338.db2.gz MXWUXHVHVOHHSL-IVCQMTBJSA-N -1 3 531.033 6.673 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000097955597 553831562 /nfs/dbraw/zinc/83/15/62/553831562.db2.gz YHQCXNUCMDSAAQ-OYLFLEFRSA-N -1 3 527.558 5.619 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097955663 553832416 /nfs/dbraw/zinc/83/24/16/553832416.db2.gz MNDYHPRRHDTCDQ-LMKMVOKYSA-N -1 3 540.597 5.498 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000097955702 553833191 /nfs/dbraw/zinc/83/31/91/553833191.db2.gz UYOVYQNSPYFGNZ-PUAOIOHZSA-N -1 3 531.033 6.673 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000097955782 553833904 /nfs/dbraw/zinc/83/39/04/553833904.db2.gz ZJDIFWPCSAKQJT-SOKVYYICSA-N -1 3 556.640 6.124 50 30 KKEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000097955856 553834604 /nfs/dbraw/zinc/83/46/04/553834604.db2.gz CBIAAUPCZYTOJI-MHZLTWQESA-N -1 3 539.657 6.640 50 30 KKEAHM COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2Cc2ccccc2)cc(Br)c1[O-] ZINC000027662403 553835773 /nfs/dbraw/zinc/83/57/73/553835773.db2.gz RMNANBDCSGSRRI-QHCPKHFHSA-N -1 3 522.395 5.559 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097956802 553841931 /nfs/dbraw/zinc/84/19/31/553841931.db2.gz IJTJQAQMUAZECX-QFIPXVFZSA-N -1 3 534.634 5.636 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4cc(CC)ccc4o3)c2)c1[O-] ZINC000097957789 553848358 /nfs/dbraw/zinc/84/83/58/553848358.db2.gz RBVYLZLTVJBYFN-UVHMKAGCSA-N -1 3 544.243 7.437 50 30 KKEAHM CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Br)cc3)S2)cc1 ZINC000097958645 553856437 /nfs/dbraw/zinc/85/64/37/553856437.db2.gz LMRLUQGFLAATCY-QHFGQAMDSA-N -1 3 545.503 5.749 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097967284 553916174 /nfs/dbraw/zinc/91/61/74/553916174.db2.gz VTOLIRNNZYXPDB-LDLUVENISA-N -1 3 598.677 6.375 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2cccc(OCCC(C)C)c2)nc1C ZINC000097967392 553918078 /nfs/dbraw/zinc/91/80/78/553918078.db2.gz KHWWPQWROSHUGV-MRDQGFSESA-N -1 3 560.672 6.185 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000097967452 553918360 /nfs/dbraw/zinc/91/83/60/553918360.db2.gz AUVUHUUSWSYYMU-PRAQEBQASA-N -1 3 598.721 7.226 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(Br)cc3)sc2c1 ZINC000097967480 553918844 /nfs/dbraw/zinc/91/88/44/553918844.db2.gz DRKGSZLCPZJMID-OYLFLEFRSA-N -1 3 561.457 6.474 50 30 KKEAHM CCC/C(Cl)=N\OC(NC(=O)Nc1cccc([C@@]([O-])(C(=O)OCC)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F ZINC000097967537 553919638 /nfs/dbraw/zinc/91/96/38/553919638.db2.gz OZTZJWZIDPVMFN-WOFULVIFSA-N -1 3 575.812 5.311 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000097967532 553919866 /nfs/dbraw/zinc/91/98/66/553919866.db2.gz FHOPAFLEIUHOSK-PRAQEBQASA-N -1 3 574.658 7.503 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097967564 553920172 /nfs/dbraw/zinc/92/01/72/553920172.db2.gz GYKHENBMFVNPET-BGOLNKOXSA-N -1 3 612.748 7.679 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1O ZINC000097967553 553920239 /nfs/dbraw/zinc/92/02/39/553920239.db2.gz NTRUNIQHBOBSGA-PVPMGCCUSA-N -1 3 558.612 5.516 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NC(C)c2ccc(Br)cc2)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000033353258 553924232 /nfs/dbraw/zinc/92/42/32/553924232.db2.gz PZCXZZWTMCFHBT-FDAWAROLSA-N -1 3 555.481 6.529 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000033353437 553925067 /nfs/dbraw/zinc/92/50/67/553925067.db2.gz UROPEGASBUUIRH-MNNSJKJDSA-N -1 3 588.498 6.311 50 30 KKEAHM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000097969125 553936897 /nfs/dbraw/zinc/93/68/97/553936897.db2.gz BHNNELALQGQAAI-DXPJPUQTSA-N -1 3 559.087 7.354 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097969129 553936971 /nfs/dbraw/zinc/93/69/71/553936971.db2.gz NRPXHEPRIBZVTO-SOKVYYICSA-N -1 3 556.640 6.200 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097969186 553937935 /nfs/dbraw/zinc/93/79/35/553937935.db2.gz SOYJOHFNSKEMJZ-XGCWNURASA-N -1 3 556.640 6.200 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000097969217 553938357 /nfs/dbraw/zinc/93/83/57/553938357.db2.gz PCPYJZJBKHZVQZ-MNAQKMTRSA-N -1 3 618.711 7.380 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097969933 553947295 /nfs/dbraw/zinc/94/72/95/553947295.db2.gz ZAXUHVPMBSINAN-QLXKLKPCSA-N -1 3 554.624 5.806 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000097969964 553947742 /nfs/dbraw/zinc/94/77/42/553947742.db2.gz FSQXQJYFDVAELA-JGCGQSQUSA-N -1 3 634.710 7.055 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)nc2c(C)c1 ZINC000097970001 553948134 /nfs/dbraw/zinc/94/81/34/553948134.db2.gz PBSJQHLTLPOXDS-APYJYERMSA-N -1 3 602.712 7.598 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1 ZINC000097969994 553948166 /nfs/dbraw/zinc/94/81/66/553948166.db2.gz ARUVKLHDGYVQME-MNAQKMTRSA-N -1 3 642.774 7.625 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097970040 553948549 /nfs/dbraw/zinc/94/85/49/553948549.db2.gz FFDKEYQNLJXYEG-WENCNXQZSA-N -1 3 598.721 7.370 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097970044 553948613 /nfs/dbraw/zinc/94/86/13/553948613.db2.gz IJEYLKQMARZSCU-ADXZGYQBSA-N -1 3 584.694 6.899 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097970074 553949072 /nfs/dbraw/zinc/94/90/72/553949072.db2.gz ANSKROOFOOKZOM-XBBWARJSSA-N -1 3 584.694 6.980 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000097970090 553949637 /nfs/dbraw/zinc/94/96/37/553949637.db2.gz ZQCDVDKJXAEKPK-JCOAXYOVSA-N -1 3 612.748 7.535 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097970185 553950808 /nfs/dbraw/zinc/95/08/08/553950808.db2.gz SYQFAILTFXIMJH-SLQAJWMNSA-N -1 3 584.694 6.980 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097970258 553951608 /nfs/dbraw/zinc/95/16/08/553951608.db2.gz HOBSWOPKKAONSB-WRHNGFHOSA-N -1 3 568.695 7.099 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000097970330 553952397 /nfs/dbraw/zinc/95/23/97/553952397.db2.gz HBUNGEMVEMRKAO-AKJBCIBTSA-N -1 3 572.639 5.737 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097970318 553952601 /nfs/dbraw/zinc/95/26/01/553952601.db2.gz RSYQNEDZBUBQHZ-URAOTHONSA-N -1 3 582.722 7.588 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097970318 553952603 /nfs/dbraw/zinc/95/26/03/553952603.db2.gz RSYQNEDZBUBQHZ-URAOTHONSA-N -1 3 582.722 7.588 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097970343 553952882 /nfs/dbraw/zinc/95/28/82/553952882.db2.gz YGFVAOPRVQZHCY-XGCWNURASA-N -1 3 554.668 6.709 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097970343 553952885 /nfs/dbraw/zinc/95/28/85/553952885.db2.gz YGFVAOPRVQZHCY-XGCWNURASA-N -1 3 554.668 6.709 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097970579 553955996 /nfs/dbraw/zinc/95/59/96/553955996.db2.gz QULRYCOPLJCSQP-HZAQMHFWSA-N -1 3 612.704 6.765 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000097970557 553956055 /nfs/dbraw/zinc/95/60/55/553956055.db2.gz IYRVJJSGINNTQC-WRGVRERRSA-N -1 3 598.721 7.145 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCC)c3)sc2c1 ZINC000097970678 553957502 /nfs/dbraw/zinc/95/75/02/553957502.db2.gz DFQQALJUILUIJC-CRYYWNKWSA-N -1 3 556.640 6.200 50 30 KKEAHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000097983918 554012812 /nfs/dbraw/zinc/01/28/12/554012812.db2.gz LFIJZTDUFWGPOU-KRWDZBQOSA-N -1 3 556.790 5.274 50 30 KKEAHM CCCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)[N-]C3=NN=C(c4ccc(C)cc4)CS3)nc21 ZINC000097995363 554034085 /nfs/dbraw/zinc/03/40/85/554034085.db2.gz WDFLRRHAMIMJBS-QFIPXVFZSA-N -1 3 531.711 6.422 50 30 KKEAHM CCOC(=O)[C@@]([N-]c1ccc(C(F)(F)F)cc1)(NC(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000098002572 554053319 /nfs/dbraw/zinc/05/33/19/554053319.db2.gz FPJLPOGAWDWZIH-QGZVFWFLSA-N -1 3 502.333 5.388 50 30 biogenic KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cccc(OCc3ccccc3)c2)cc1OC ZINC000098036917 554121187 /nfs/dbraw/zinc/12/11/87/554121187.db2.gz UDXKFPMWBQXIBP-IDISGSTGSA-N -1 3 523.589 5.670 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2cccc(OCc3ccccc3)c2)cc1OC ZINC000098036917 554121190 /nfs/dbraw/zinc/12/11/90/554121190.db2.gz UDXKFPMWBQXIBP-IDISGSTGSA-N -1 3 523.589 5.670 50 30 KKEAHM CCOC(=O)[C@@]([N-]c1ccc(OC(F)(F)F)cc1)(NC(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000098042924 554123207 /nfs/dbraw/zinc/12/32/07/554123207.db2.gz OZQGYYGFACAQOS-QGZVFWFLSA-N -1 3 518.332 5.268 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000098046621 554141598 /nfs/dbraw/zinc/14/15/98/554141598.db2.gz XOGYUSXJCKMTMW-MHZLTWQESA-N -1 3 556.640 6.338 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000098047987 554158302 /nfs/dbraw/zinc/15/83/02/554158302.db2.gz WJVDFKQPGOFNKY-OWJWWREXSA-N -1 3 530.602 5.325 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000100079617 554206023 /nfs/dbraw/zinc/20/60/23/554206023.db2.gz AZFAUORCPLFXHF-XHCCPWGMSA-N -1 3 566.492 6.401 50 30 biogenic,in-vitro KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)Nc2ccccc2Br)n1 ZINC000100120165 554224125 /nfs/dbraw/zinc/22/41/25/554224125.db2.gz UDQDCWSOHJKMCJ-FBLLAGFSSA-N -1 3 603.521 5.049 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000053289994 554330955 /nfs/dbraw/zinc/33/09/55/554330955.db2.gz MCTKXNODNLRCJD-VWLOTQADSA-N -1 3 531.077 7.647 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000053289994 554330958 /nfs/dbraw/zinc/33/09/58/554330958.db2.gz MCTKXNODNLRCJD-VWLOTQADSA-N -1 3 531.077 7.647 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000053290006 554331228 /nfs/dbraw/zinc/33/12/28/554331228.db2.gz CQDXQDMOCVHISH-QHCPKHFHSA-N -1 3 535.021 6.367 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000053305755 554332725 /nfs/dbraw/zinc/33/27/25/554332725.db2.gz RFCXRLLVQZFEHL-XMMPIXPASA-N -1 3 563.473 6.857 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053306167 554333559 /nfs/dbraw/zinc/33/35/59/554333559.db2.gz OCHLNDFNPHNFBB-XMMPIXPASA-N -1 3 535.021 6.367 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(Br)c2)cc1 ZINC000053306614 554333989 /nfs/dbraw/zinc/33/39/89/554333989.db2.gz DQPMAGANHYLJKQ-DEOSSOPVSA-N -1 3 563.473 6.857 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000053306339 554334086 /nfs/dbraw/zinc/33/40/86/554334086.db2.gz XRVKIGIYXWDWRI-AREMUKBSSA-N -1 3 528.630 6.610 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053306779 554334359 /nfs/dbraw/zinc/33/43/59/554334359.db2.gz WVMKZACDBFACGN-MHZLTWQESA-N -1 3 556.640 6.256 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000053307040 554334633 /nfs/dbraw/zinc/33/46/33/554334633.db2.gz OKFWBSCXTVIWDH-MHZLTWQESA-N -1 3 540.685 7.392 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000053307040 554334637 /nfs/dbraw/zinc/33/46/37/554334637.db2.gz OKFWBSCXTVIWDH-MHZLTWQESA-N -1 3 540.685 7.392 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000053307037 554334819 /nfs/dbraw/zinc/33/48/19/554334819.db2.gz OKFWBSCXTVIWDH-HHHXNRCGSA-N -1 3 540.685 7.392 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000053307037 554334821 /nfs/dbraw/zinc/33/48/21/554334821.db2.gz OKFWBSCXTVIWDH-HHHXNRCGSA-N -1 3 540.685 7.392 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053319374 554337601 /nfs/dbraw/zinc/33/76/01/554337601.db2.gz JJQAFQXPJUOATQ-MHZLTWQESA-N -1 3 540.641 6.578 50 30 KKEAHM C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053319374 554337604 /nfs/dbraw/zinc/33/76/04/554337604.db2.gz JJQAFQXPJUOATQ-MHZLTWQESA-N -1 3 540.641 6.578 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000053332402 554338899 /nfs/dbraw/zinc/33/88/99/554338899.db2.gz IOMDXLIZGUSVTP-SOKVYYICSA-N -1 3 540.641 6.535 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000053332230 554338955 /nfs/dbraw/zinc/33/89/55/554338955.db2.gz IZEABDIZIXOKJN-AREMUKBSSA-N -1 3 540.597 5.724 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000053333200 554339302 /nfs/dbraw/zinc/33/93/02/554339302.db2.gz ZQNINOHOGRILDT-BZQUYTCOSA-N -1 3 528.586 5.420 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053334842 554340110 /nfs/dbraw/zinc/34/01/10/554340110.db2.gz MDECOUXBDRFDQN-MUUNZHRXSA-N -1 3 570.667 6.646 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053334248 554340160 /nfs/dbraw/zinc/34/01/60/554340160.db2.gz OHACVFYIOILGTP-AREMUKBSSA-N -1 3 528.630 6.412 50 30 KKEAHM CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053334248 554340163 /nfs/dbraw/zinc/34/01/63/554340163.db2.gz OHACVFYIOILGTP-AREMUKBSSA-N -1 3 528.630 6.412 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000053335703 554341127 /nfs/dbraw/zinc/34/11/27/554341127.db2.gz BYDHMMQIFBWTPU-DFXYEROKSA-N -1 3 582.722 7.444 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000053335703 554341132 /nfs/dbraw/zinc/34/11/32/554341132.db2.gz BYDHMMQIFBWTPU-DFXYEROKSA-N -1 3 582.722 7.444 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1OC ZINC000053335360 554341217 /nfs/dbraw/zinc/34/12/17/554341217.db2.gz GIJJZSCGUGKXFS-AREMUKBSSA-N -1 3 528.630 6.357 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053336914 554341684 /nfs/dbraw/zinc/34/16/84/554341684.db2.gz DPIXBAYOUNYRCW-QLXKLKPCSA-N -1 3 526.614 6.028 50 30 KKEAHM COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053336914 554341688 /nfs/dbraw/zinc/34/16/88/554341688.db2.gz DPIXBAYOUNYRCW-QLXKLKPCSA-N -1 3 526.614 6.028 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000053336945 554341770 /nfs/dbraw/zinc/34/17/70/554341770.db2.gz YZQWXGBTXIVNCL-VWLOTQADSA-N -1 3 530.602 5.667 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053340235 554344176 /nfs/dbraw/zinc/34/41/76/554344176.db2.gz DPGRUJSHXFNNGL-LJAQVGFWSA-N -1 3 584.694 7.036 50 30 KKEAHM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(Br)c1[O-] ZINC000053354700 554344638 /nfs/dbraw/zinc/34/46/38/554344638.db2.gz KXVLSZFRRBZWIB-HWRSSNJWSA-N -1 3 525.830 6.796 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccccc1F ZINC000100455071 554396101 /nfs/dbraw/zinc/39/61/01/554396101.db2.gz PMYKMKWQXAZFAQ-WIJYMUHASA-N -1 3 525.317 5.613 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@H](c2ccccc2F)C1=C([O-])C=Cc1ccccc1 ZINC000100455071 554396104 /nfs/dbraw/zinc/39/61/04/554396104.db2.gz PMYKMKWQXAZFAQ-WIJYMUHASA-N -1 3 525.317 5.613 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(Cl)c1[O-] ZINC000059596116 554408525 /nfs/dbraw/zinc/40/85/25/554408525.db2.gz OMEPAFNYWRWEQK-OGHKIJNOSA-N -1 3 556.030 5.667 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000100550717 554414685 /nfs/dbraw/zinc/41/46/85/554414685.db2.gz MZQGMZCHLANECT-ZTOMLWHTSA-N -1 3 544.047 6.202 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000100559853 554417817 /nfs/dbraw/zinc/41/78/17/554417817.db2.gz GVQKZXPLGSCPKI-IIMAJNMQSA-N -1 3 608.518 7.082 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000059706351 554426001 /nfs/dbraw/zinc/42/60/01/554426001.db2.gz ULPLNEXWCWLBSI-OLILMLBXSA-N -1 3 566.094 6.690 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100588033 554427363 /nfs/dbraw/zinc/42/73/63/554427363.db2.gz DSRPAMMUSFLZJP-DNOBIOAJSA-N -1 3 600.506 5.884 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000100689818 554449580 /nfs/dbraw/zinc/44/95/80/554449580.db2.gz MNNOWJDFXPBZBS-CJAUYULYSA-N -1 3 572.521 5.821 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000100689813 554449592 /nfs/dbraw/zinc/44/95/92/554449592.db2.gz MNNOWJDFXPBZBS-IQGLISFBSA-N -1 3 572.521 5.821 50 30 KKEAHM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000100856266 554493455 /nfs/dbraw/zinc/49/34/55/554493455.db2.gz YBYGMQPHIGNXAL-XLNRJJMWSA-N -1 3 513.641 5.880 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(-c4ccc(I)cc4)o3)nc(Nc3ccccc3)n2)cc1 ZINC000100975731 554546820 /nfs/dbraw/zinc/54/68/20/554546820.db2.gz AJZJSINVRDADQB-NTFVMDSBSA-N -1 3 618.395 6.578 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000101069796 554574408 /nfs/dbraw/zinc/57/44/08/554574408.db2.gz XBQQTKAEKDEPEB-JBCNATCCSA-N -1 3 505.393 5.994 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000101072669 554576154 /nfs/dbraw/zinc/57/61/54/554576154.db2.gz KDVOCGNAOZCTKZ-CSFOGAFKSA-N -1 3 586.223 6.236 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@H](c2ccc(Br)cc2)C1=C([O-])C=Cc1ccccc1 ZINC000101072669 554576156 /nfs/dbraw/zinc/57/61/56/554576156.db2.gz KDVOCGNAOZCTKZ-CSFOGAFKSA-N -1 3 586.223 6.236 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000101100183 554586885 /nfs/dbraw/zinc/58/68/85/554586885.db2.gz XXWNHTXNIFEWLG-HOGKFDNTSA-N -1 3 519.420 6.302 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cccc(Br)c3)nc2c(C)c1 ZINC000101101653 554638830 /nfs/dbraw/zinc/63/88/30/554638830.db2.gz LWNPYKKVOQDGHN-HFEWCJDKSA-N -1 3 519.420 6.302 50 30 KKEAHM CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000101212937 554680208 /nfs/dbraw/zinc/68/02/08/554680208.db2.gz IPRRXGLCVOALEK-DNOBIOAJSA-N -1 3 600.506 5.885 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000101218417 554685475 /nfs/dbraw/zinc/68/54/75/554685475.db2.gz AOBFIWQULBMMTC-XRHLQHRESA-N -1 3 632.573 5.838 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(C)cc2)nc1C ZINC000101276771 554703335 /nfs/dbraw/zinc/70/33/35/554703335.db2.gz BWFPGFSAFLPNIV-MOBKVPTQSA-N -1 3 518.591 5.046 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000101277677 554703980 /nfs/dbraw/zinc/70/39/80/554703980.db2.gz MVXGKKSILZLAET-NXLSWJSLSA-N -1 3 560.672 6.035 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C ZINC000101277774 554704110 /nfs/dbraw/zinc/70/41/10/554704110.db2.gz CPNBFJRSCRWHMF-HOGKFDNTSA-N -1 3 518.591 5.046 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000101294199 554710619 /nfs/dbraw/zinc/71/06/19/554710619.db2.gz NSBZSVPFKXPGCY-DDLGZMGRSA-N -1 3 552.652 6.428 50 30 KKEAHM C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000101294199 554710622 /nfs/dbraw/zinc/71/06/22/554710622.db2.gz NSBZSVPFKXPGCY-DDLGZMGRSA-N -1 3 552.652 6.428 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000101294528 554711124 /nfs/dbraw/zinc/71/11/24/554711124.db2.gz DTUMBHBURWWHAN-AYWGPLOBSA-N -1 3 502.617 6.111 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000101294271 554711273 /nfs/dbraw/zinc/71/12/73/554711273.db2.gz IYUDZHPKSBRVPZ-WKUSSTJHSA-N -1 3 568.651 6.210 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000101310289 554717571 /nfs/dbraw/zinc/71/75/71/554717571.db2.gz CUWHZHXKQLWLAE-GBIFRDBCSA-N -1 3 598.677 6.218 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000101310284 554717620 /nfs/dbraw/zinc/71/76/20/554717620.db2.gz CUWHZHXKQLWLAE-GRBPGWBESA-N -1 3 598.677 6.218 50 30 KKEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2ccc(Cl)cc2)cc(OC)c1OC ZINC000102051331 554871389 /nfs/dbraw/zinc/87/13/89/554871389.db2.gz ZQTFMRRVVNKSRN-QYBDOPJKSA-N -1 3 558.034 5.803 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@@H]2c1ccc(OC(F)(F)F)cc1 ZINC000102055160 554872567 /nfs/dbraw/zinc/87/25/67/554872567.db2.gz LLZFROOGVPLWNQ-ZHRRBRCNSA-N -1 3 523.536 6.084 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@H]2c1ccc(OC(F)(F)F)cc1 ZINC000102055167 554872654 /nfs/dbraw/zinc/87/26/54/554872654.db2.gz LLZFROOGVPLWNQ-OPAMFIHVSA-N -1 3 523.536 6.084 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000102055183 554872677 /nfs/dbraw/zinc/87/26/77/554872677.db2.gz WIMHSFNUWYEQSQ-BCHFMIIMSA-N -1 3 561.560 6.160 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000102055200 554872684 /nfs/dbraw/zinc/87/26/84/554872684.db2.gz WIMHSFNUWYEQSQ-AFMDSPMNSA-N -1 3 561.560 6.160 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102498996 554941563 /nfs/dbraw/zinc/94/15/63/554941563.db2.gz IODHWQYGKVXAJQ-SBXHHDGASA-N -1 3 516.575 5.339 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000102501732 554943388 /nfs/dbraw/zinc/94/33/88/554943388.db2.gz WJKPQBCGTCRNEG-NXLSWJSLSA-N -1 3 516.575 5.257 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102517740 554948680 /nfs/dbraw/zinc/94/86/80/554948680.db2.gz YCCORVBWCAKOED-BUANBSPESA-N -1 3 500.576 5.557 50 30 KKEAHM COc1cccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102517740 554948683 /nfs/dbraw/zinc/94/86/83/554948683.db2.gz YCCORVBWCAKOED-BUANBSPESA-N -1 3 500.576 5.557 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102524067 554950906 /nfs/dbraw/zinc/95/09/06/554950906.db2.gz BXWOXQDHBZTYLR-NXLSWJSLSA-N -1 3 502.567 6.159 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102527122 554952534 /nfs/dbraw/zinc/95/25/34/554952534.db2.gz YSVGMYYKAPYGGU-ZZIWUOEGSA-N -1 3 535.021 6.210 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102544202 554958458 /nfs/dbraw/zinc/95/84/58/554958458.db2.gz XZGGZDVIOWDSBP-RIIRCPHSSA-N -1 3 554.668 6.652 50 30 KKEAHM CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102544202 554958460 /nfs/dbraw/zinc/95/84/60/554958460.db2.gz XZGGZDVIOWDSBP-RIIRCPHSSA-N -1 3 554.668 6.652 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102545235 554958749 /nfs/dbraw/zinc/95/87/49/554958749.db2.gz DWXADWUZUJCYGA-OUDMSJPASA-N -1 3 540.641 6.262 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(Br)c3)nc2c(C)c1 ZINC000102545641 554959040 /nfs/dbraw/zinc/95/90/40/554959040.db2.gz GNNFARCFDRFMIP-KWBQTAPJSA-N -1 3 575.484 6.625 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000102554069 554963382 /nfs/dbraw/zinc/96/33/82/554963382.db2.gz MFIOCYLUGPBFDX-IZSGBISHSA-N -1 3 614.720 6.832 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102556526 554964674 /nfs/dbraw/zinc/96/46/74/554964674.db2.gz KPTNLZOWTILMRI-RIEKNRFYSA-N -1 3 612.748 7.522 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1O ZINC000102556083 554964735 /nfs/dbraw/zinc/96/47/35/554964735.db2.gz HIKLZJMTTJPYPL-ZDZPXDOOSA-N -1 3 558.612 5.359 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102559720 554967080 /nfs/dbraw/zinc/96/70/80/554967080.db2.gz MVWGCPWRJWCBBB-CZNAVJSXSA-N -1 3 526.614 6.126 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102559720 554967083 /nfs/dbraw/zinc/96/70/83/554967083.db2.gz MVWGCPWRJWCBBB-CZNAVJSXSA-N -1 3 526.614 6.126 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102562914 554968936 /nfs/dbraw/zinc/96/89/36/554968936.db2.gz HIHZUBYQRGJXSN-SVNRFNMRSA-N -1 3 570.667 6.490 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102563568 554969112 /nfs/dbraw/zinc/96/91/12/554969112.db2.gz FRCSDTSAPPYJJD-LHKMDIPOSA-N -1 3 584.694 6.824 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102651263 554995970 /nfs/dbraw/zinc/99/59/70/554995970.db2.gz XZGGZDVIOWDSBP-DDLGZMGRSA-N -1 3 554.668 6.652 50 30 KKEAHM CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102651263 554995972 /nfs/dbraw/zinc/99/59/72/554995972.db2.gz XZGGZDVIOWDSBP-DDLGZMGRSA-N -1 3 554.668 6.652 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Cl)c3)sc2c1 ZINC000102651705 554996074 /nfs/dbraw/zinc/99/60/74/554996074.db2.gz QMJJHSVWTXLMMS-WRPQUVRJSA-N -1 3 517.006 6.208 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102651831 554996151 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COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000102655901 554998652 /nfs/dbraw/zinc/99/86/52/554998652.db2.gz UXGRPSNYHSLLJZ-XXAHXYPMSA-N -1 3 604.684 6.834 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102655960 554998759 /nfs/dbraw/zinc/99/87/59/554998759.db2.gz KUWBIPVPBQHEKA-QNIVJUIWSA-N -1 3 512.587 5.563 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102691136 555008293 /nfs/dbraw/zinc/00/82/93/555008293.db2.gz ILMMBKFOOREJHO-IUKMQXEJSA-N -1 3 514.603 6.028 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102691452 555008661 /nfs/dbraw/zinc/00/86/61/555008661.db2.gz JZCWFGBQCFVYJA-ZHHPLPSFSA-N -1 3 515.547 5.456 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102692952 555008821 /nfs/dbraw/zinc/00/88/21/555008821.db2.gz HQJFCRSKQICZEE-CZNAVJSXSA-N -1 3 542.657 6.546 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(OC)c(C)c4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102692952 555008827 /nfs/dbraw/zinc/00/88/27/555008827.db2.gz HQJFCRSKQICZEE-CZNAVJSXSA-N -1 3 542.657 6.546 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102701262 555013109 /nfs/dbraw/zinc/01/31/09/555013109.db2.gz VLUPLJZIPMPMDN-QKJBWNOYSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102701262 555013113 /nfs/dbraw/zinc/01/31/13/555013113.db2.gz VLUPLJZIPMPMDN-QKJBWNOYSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2OC)cc1C ZINC000102705541 555014375 /nfs/dbraw/zinc/01/43/75/555014375.db2.gz BXPWCXLDGWWVNQ-NXLSWJSLSA-N -1 3 530.602 5.565 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000102705871 555014643 /nfs/dbraw/zinc/01/46/43/555014643.db2.gz AQYBSVUVKJMOFN-COUQNMRISA-N -1 3 504.995 6.201 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102706136 555014680 /nfs/dbraw/zinc/01/46/80/555014680.db2.gz KKOHCGAXQOCPFV-GAPOMRBKSA-N -1 3 528.630 6.337 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000102710135 555016409 /nfs/dbraw/zinc/01/64/09/555016409.db2.gz BTAWAUNUOGWUFA-ZHHPLPSFSA-N -1 3 515.547 5.456 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000102710139 555016467 /nfs/dbraw/zinc/01/64/67/555016467.db2.gz BTAWAUNUOGWUFA-AYWGPLOBSA-N -1 3 515.547 5.456 50 30 KKEAHM CCCCCCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102713367 555017732 /nfs/dbraw/zinc/01/77/32/555017732.db2.gz HNYGVFNSMCPWFM-MPFGFTFXSA-N -1 3 543.620 6.385 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000102715653 555018670 /nfs/dbraw/zinc/01/86/70/555018670.db2.gz GAECCLWPIJRYMC-NPJIAGGLSA-N -1 3 530.602 5.565 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102718947 555019651 /nfs/dbraw/zinc/01/96/51/555019651.db2.gz IUGXMXAOEDRMEL-NXLSWJSLSA-N -1 3 546.601 5.265 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102718767 555019756 /nfs/dbraw/zinc/01/97/56/555019756.db2.gz BEIAUMFHTPAQJS-NXLSWJSLSA-N -1 3 528.586 5.335 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 ZINC000102729597 555023217 /nfs/dbraw/zinc/02/32/17/555023217.db2.gz CNEWTBKKDQSXID-AYWGPLOBSA-N -1 3 504.633 6.335 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(O)cc3)nc2c(C)c1 ZINC000102771187 555059662 /nfs/dbraw/zinc/05/96/62/555059662.db2.gz ZOZYALPVZXONLJ-RKQXULEVSA-N -1 3 512.587 5.568 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102771137 555059677 /nfs/dbraw/zinc/05/96/77/555059677.db2.gz PHGPWOXZHLYLPG-AIKCTZLLSA-N -1 3 527.558 5.463 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000102771329 555060252 /nfs/dbraw/zinc/06/02/52/555060252.db2.gz ADPNXSATEHZAJK-ZTLVYLBESA-N -1 3 531.033 6.516 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102863374 555093194 /nfs/dbraw/zinc/09/31/94/555093194.db2.gz DLWZBESOHXRPLD-CZNAVJSXSA-N -1 3 542.657 6.627 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102865410 555094797 /nfs/dbraw/zinc/09/47/97/555094797.db2.gz ZRBLHKZAHHQHET-QKJBWNOYSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102865410 555094799 /nfs/dbraw/zinc/09/47/99/555094799.db2.gz ZRBLHKZAHHQHET-QKJBWNOYSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000102866847 555096033 /nfs/dbraw/zinc/09/60/33/555096033.db2.gz JFNDIMOFRWZJEN-CGKJMNDRSA-N -1 3 528.586 5.269 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102867321 555096617 /nfs/dbraw/zinc/09/66/17/555096617.db2.gz INOQUTBQBYJUQU-NPJIAGGLSA-N -1 3 528.586 5.401 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102867163 555096635 /nfs/dbraw/zinc/09/66/35/555096635.db2.gz UELHJSVIOGKXAE-LLAWDOGUSA-N -1 3 556.640 6.043 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102869143 555098491 /nfs/dbraw/zinc/09/84/91/555098491.db2.gz PWOVAFUHCJHMPF-HAQIDCBSSA-N -1 3 514.578 5.948 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102869296 555098857 /nfs/dbraw/zinc/09/88/57/555098857.db2.gz XRVNUZRLASPJSR-HIAXOSCDSA-N -1 3 524.642 6.425 50 30 KKEAHM CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102869296 555098860 /nfs/dbraw/zinc/09/88/60/555098860.db2.gz XRVNUZRLASPJSR-HIAXOSCDSA-N -1 3 524.642 6.425 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102870033 555099685 /nfs/dbraw/zinc/09/96/85/555099685.db2.gz DINGZXPGZDTWAZ-WBMUNJTESA-N -1 3 540.597 5.341 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102870841 555101215 /nfs/dbraw/zinc/10/12/15/555101215.db2.gz XVJHRXTXENMZIX-CJJGVWJISA-N -1 3 544.629 5.901 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000102874569 555104562 /nfs/dbraw/zinc/10/45/62/555104562.db2.gz JIIMQUALVLAFEQ-ZZIWUOEGSA-N -1 3 530.602 5.565 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102879161 555108488 /nfs/dbraw/zinc/10/84/88/555108488.db2.gz NGVWQUBAOVDDIY-SBXHHDGASA-N -1 3 546.601 5.265 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102880761 555109476 /nfs/dbraw/zinc/10/94/76/555109476.db2.gz XJVLEWUUKQLWHB-NXLSWJSLSA-N -1 3 500.595 6.668 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102881303 555109836 /nfs/dbraw/zinc/10/98/36/555109836.db2.gz CWMBCHQJCCEBNU-BUANBSPESA-N -1 3 535.021 6.210 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000102883491 555112075 /nfs/dbraw/zinc/11/20/75/555112075.db2.gz SHHLDHWGMTTXOK-UDAHOJRSSA-N -1 3 542.613 5.577 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102884815 555114414 /nfs/dbraw/zinc/11/44/14/555114414.db2.gz UQDIHFJFKMIMQQ-QBCYBHDASA-N -1 3 568.695 7.123 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102887526 555119544 /nfs/dbraw/zinc/11/95/44/555119544.db2.gz IMBQIJCISUWLOK-YYXRCVDTSA-N -1 3 558.612 5.272 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102888078 555120816 /nfs/dbraw/zinc/12/08/16/555120816.db2.gz RULBUNOIEMKQIE-JFTLGNCFSA-N -1 3 528.586 5.263 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102888952 555122898 /nfs/dbraw/zinc/12/28/98/555122898.db2.gz CHQCVWBAMOCWKO-QMDVFYPZSA-N -1 3 584.694 6.824 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000102889681 555124306 /nfs/dbraw/zinc/12/43/06/555124306.db2.gz IJBNXKVFNQTNGO-ONQGDUAMSA-N -1 3 582.678 6.314 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102890131 555124975 /nfs/dbraw/zinc/12/49/75/555124975.db2.gz WVUJLQSISKMJIO-XKNZNLGKSA-N -1 3 568.695 6.942 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102891094 555126880 /nfs/dbraw/zinc/12/68/80/555126880.db2.gz AIVIMROTDBANQX-XKNZNLGKSA-N -1 3 554.668 6.768 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102894269 555132322 /nfs/dbraw/zinc/13/23/22/555132322.db2.gz ZAAPLIVPEWJEMQ-QBTYMPIYSA-N -1 3 540.641 6.378 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102894813 555133249 /nfs/dbraw/zinc/13/32/49/555133249.db2.gz FUMLLSFZGQGDBO-CNVPOXKWSA-N -1 3 612.748 7.440 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102895648 555134903 /nfs/dbraw/zinc/13/49/03/555134903.db2.gz LMQXEFVJGNISHN-HYVCFMKYSA-N -1 3 584.694 6.824 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102899666 555139369 /nfs/dbraw/zinc/13/93/69/555139369.db2.gz PPPNHNGLHRVRMV-WNQPQFFOSA-N -1 3 510.615 6.117 50 30 KKEAHM CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102899666 555139372 /nfs/dbraw/zinc/13/93/72/555139372.db2.gz PPPNHNGLHRVRMV-WNQPQFFOSA-N -1 3 510.615 6.117 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCCC(C)C ZINC000102899742 555139413 /nfs/dbraw/zinc/13/94/13/555139413.db2.gz BNINGGZXPYQADM-SMOAUKQDSA-N -1 3 628.747 7.078 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000102926136 555150433 /nfs/dbraw/zinc/15/04/33/555150433.db2.gz BHRIFGDMDBYRHW-NXLSWJSLSA-N -1 3 500.576 5.638 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102926417 555150879 /nfs/dbraw/zinc/15/08/79/555150879.db2.gz NJJRWEJWDNYZJP-NPJIAGGLSA-N -1 3 512.631 6.537 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102926417 555150881 /nfs/dbraw/zinc/15/08/81/555150881.db2.gz NJJRWEJWDNYZJP-NPJIAGGLSA-N -1 3 512.631 6.537 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102928272 555153537 /nfs/dbraw/zinc/15/35/37/555153537.db2.gz UCXHVGBFWUMFAY-SBXHHDGASA-N -1 3 500.576 5.638 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1[O-] ZINC000102929283 555154994 /nfs/dbraw/zinc/15/49/94/555154994.db2.gz FRPLFMHWVWRSEH-WBMUNJTESA-N -1 3 564.432 5.151 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000102929561 555155512 /nfs/dbraw/zinc/15/55/12/555155512.db2.gz RFGCWRKWZAGKMH-MRJHHRETSA-N -1 3 504.608 5.552 50 30 KKEAHM CCCCCCCCCCCC(=O)N1CCN(c2nc(CN(CC)Cc3ccccc3)cc(=O)[n-]2)CC1 ZINC000103127170 555295330 /nfs/dbraw/zinc/29/53/30/555295330.db2.gz BQQONAXUDOWJPH-UHFFFAOYSA-N -1 3 509.739 5.362 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000103928955 571370143 /nfs/dbraw/zinc/37/01/43/571370143.db2.gz MMRBKJIBNCKXCD-AYWGPLOBSA-N -1 3 548.661 5.869 50 30 KKEAHM Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000137931036 571450845 /nfs/dbraw/zinc/45/08/45/571450845.db2.gz RVQGPYWMGTXOPQ-RBZQAINGSA-N -1 3 504.011 5.512 50 30 KKEAHM O=S(=O)([N-]c1ccc(F)cc1)c1ccc(/N=C/c2ccc(/C=N/c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)cc2)cc1 ZINC000150343349 571458901 /nfs/dbraw/zinc/45/89/01/571458901.db2.gz YQQGXMIMZUXMIM-JTOYJDTJSA-N -1 3 630.698 7.068 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000150409759 571482141 /nfs/dbraw/zinc/48/21/41/571482141.db2.gz AOELLSRNDQRGSZ-URAOTHONSA-N -1 3 634.523 6.156 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000150435410 571495493 /nfs/dbraw/zinc/49/54/93/571495493.db2.gz KMDPUFFMEZVRFZ-ZQFJXRGVSA-N -1 3 646.765 7.841 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1 ZINC000150435685 571495765 /nfs/dbraw/zinc/49/57/65/571495765.db2.gz HVHKVIAFIOCFPO-CBOKBIJUSA-N -1 3 648.737 7.232 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000150435817 571495822 /nfs/dbraw/zinc/49/58/22/571495822.db2.gz ABNUZXPLZCMGGZ-SZYGQJGOSA-N -1 3 634.710 6.980 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000150466712 571508072 /nfs/dbraw/zinc/50/80/72/571508072.db2.gz NDVKOHRAFCYAJZ-LQVPMSSISA-N -1 3 632.738 7.450 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000150466716 571508081 /nfs/dbraw/zinc/50/80/81/571508081.db2.gz NDVKOHRAFCYAJZ-AGGHSELMSA-N -1 3 632.738 7.450 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150509656 571519631 /nfs/dbraw/zinc/51/96/31/571519631.db2.gz ORLUHVRMNFWKHC-PRAQEBQASA-N -1 3 640.571 6.808 50 30 KKEAHM CCCCCCCCCCCC[C@@H](Oc1ccc(O)cc1C(C)(C)C)C(=O)Nc1ccc(Cl)c(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[n-]2)c1 ZINC000150541315 571520627 /nfs/dbraw/zinc/52/06/27/571520627.db2.gz YHJJWJVVAALDFC-UUWRZZSWSA-N -1 3 778.649 12.163 50 30 KKEAHM COc1cc(-c2nc3ccccn3c2N=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)ccc1[O-] ZINC000252614969 572268544 /nfs/dbraw/zinc/26/85/44/572268544.db2.gz JOIKYZOYTBJLAT-UHFFFAOYSA-N -1 3 548.426 7.361 50 30 KKEAHM [O-]c1ccc(Br)cc1CN=Nc1nc(OCC(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1 ZINC000252615305 572268596 /nfs/dbraw/zinc/26/85/96/572268596.db2.gz JQZLFUAAVBUBAB-UHFFFAOYSA-N -1 3 559.346 6.197 50 30 KKEAHM CCOc1cc(Br)c(Br)c(C=Nc2ccc3oc(-c4ccccc4)nc3c2)c1[O-] ZINC000252617954 572269025 /nfs/dbraw/zinc/26/90/25/572269025.db2.gz LCHAJVVVGHCTCX-UHFFFAOYSA-N -1 3 516.189 6.875 50 30 KKEAHM CCOc1cc(Br)c(Br)c(C=Nc2ccc3oc(-c4ccccc4C)nc3c2)c1[O-] ZINC000252628499 572270942 /nfs/dbraw/zinc/27/09/42/572270942.db2.gz SRQKMJDNOIQPSZ-UHFFFAOYSA-N -1 3 530.216 7.183 50 30 KKEAHM Cc1c(NC(=O)CSc2nc3ccc(N=Cc4cc(Cl)ccc4[O-])cc3s2)c(=O)n(-c2ccccc2)n1C ZINC000252630107 572271344 /nfs/dbraw/zinc/27/13/44/572271344.db2.gz UUSOUDWOYYDYJP-UHFFFAOYSA-N -1 3 564.092 5.935 50 30 KKEAHM CCOc1cc(Br)c(Br)c(C=Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c1[O-] ZINC000252633534 572271612 /nfs/dbraw/zinc/27/16/12/572271612.db2.gz WEBXXJQKIYWZRI-UHFFFAOYSA-N -1 3 595.085 7.637 50 30 KKEAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NN=C3c4ccccc4N(CCC(C)C)C3=O)c([N+](=O)[O-])c2)c(C)c1 ZINC000254383341 1072850319 /nfs/dbraw/zinc/85/03/19/1072850319.db2.gz FWTDHBMJPVSLEN-UHFFFAOYSA-N -1 3 535.626 5.221 50 30 KKEAHM Cc1ccc(NS(=O)(=O)c2ccc([N-]N=C3c4ccccc4N(CCC(C)C)C3=O)c([N+](=O)[O-])c2)c(C)c1 ZINC000254383341 1072850339 /nfs/dbraw/zinc/85/03/39/1072850339.db2.gz FWTDHBMJPVSLEN-UHFFFAOYSA-N -1 3 535.626 5.221 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000000649680 551511338 /nfs/dbraw/zinc/51/13/38/551511338.db2.gz JFSQIPRICPAPOJ-QUGAMOGWSA-N -1 3 586.479 5.494 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000000681739 551524580 /nfs/dbraw/zinc/52/45/80/551524580.db2.gz QSGYSFROCRAIND-YHAMSUFESA-N -1 3 521.411 6.151 50 30 KKEAHM CC(=O)c1ccc(NC(=O)CSc2nc3ccc(N=Cc4cc(Br)ccc4[O-])cc3s2)cc1 ZINC000000714030 551533853 /nfs/dbraw/zinc/53/38/53/551533853.db2.gz HSXUCNLFZWKFLE-RPPGKUMJSA-N -1 3 540.464 6.448 50 30 KKEAHM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001082746 551606253 /nfs/dbraw/zinc/60/62/53/551606253.db2.gz AYQMENXVDLFJKG-CHAGWJKLSA-N -1 3 551.437 6.160 50 30 biogenic,in-vitro KKEAHM C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1cc(Br)ccc1[O-] ZINC000001117409 551612280 /nfs/dbraw/zinc/61/22/80/551612280.db2.gz INJIUSJEPGAKLL-UHFFFAOYSA-N -1 3 542.484 5.762 50 30 KKEAHM COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000001438878 551672415 /nfs/dbraw/zinc/67/24/15/551672415.db2.gz IVCDTBWXYJVTEU-CPJLOUKISA-N -1 3 556.453 5.485 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000001450352 551675244 /nfs/dbraw/zinc/67/52/44/551675244.db2.gz QWXSRWHHAJMJSY-VWLOTQADSA-N -1 3 530.602 5.722 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000001480833 551681847 /nfs/dbraw/zinc/68/18/47/551681847.db2.gz RQQPDKNANDTKGS-RUZDIDTESA-N -1 3 560.628 5.812 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000001482270 551682720 /nfs/dbraw/zinc/68/27/20/551682720.db2.gz MKOOTMCTRVMNFY-RUZDIDTESA-N -1 3 530.602 5.804 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2cccc(C(=O)Nc3cccc4ccccc43)c2)c1[O-] ZINC000001924052 551734752 /nfs/dbraw/zinc/73/47/52/551734752.db2.gz NZYSCHBMKNDTPJ-CCVNUDIWSA-N -1 3 554.238 7.082 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1[O-] ZINC000001946553 551735103 /nfs/dbraw/zinc/73/51/03/551735103.db2.gz VYXCUUMFEAKIFL-OPEKNORGSA-N -1 3 538.623 6.582 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4cc(C)ccc4o3)c2)c1[O-] ZINC000001955151 551735766 /nfs/dbraw/zinc/73/57/66/551735766.db2.gz BSJXTHSBIOIXNL-RPPGKUMJSA-N -1 3 530.216 7.183 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(OC)cc4)nc3c2)c1[O-] ZINC000001955134 551735796 /nfs/dbraw/zinc/73/57/96/551735796.db2.gz CJINTNAYOSXSCK-RPPGKUMJSA-N -1 3 546.215 6.883 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1[O-] ZINC000002071854 551747506 /nfs/dbraw/zinc/74/75/06/551747506.db2.gz LXXKZZATYLAPHX-YPXUMCKCSA-N -1 3 585.079 8.182 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2cc(-c3nc4ccccc4o3)ccc2C)c1[O-] ZINC000002079983 551751010 /nfs/dbraw/zinc/75/10/10/551751010.db2.gz FCBJWJKWHQYWHA-RPPGKUMJSA-N -1 3 530.216 7.183 50 30 KKEAHM CCOc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1[O-] ZINC000002087095 551756842 /nfs/dbraw/zinc/75/68/42/551756842.db2.gz ZOXPBLMXTCSICB-QKSAGWNYSA-N -1 3 507.055 7.487 50 30 KKEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5ccccc5)cc4C(F)(F)F)c3Br)sc2C1 ZINC000002092668 551759355 /nfs/dbraw/zinc/75/93/55/551759355.db2.gz VSUZZBGSHCJOGT-GFCCVEGCSA-N -1 3 560.399 6.488 50 30 KKEAHM Cc1cccc(C)c1NC(=O)CSc1nc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2s1 ZINC000002181415 551785057 /nfs/dbraw/zinc/78/50/57/551785057.db2.gz RKXWYUBEDYWVFF-RPPGKUMJSA-N -1 3 526.481 6.863 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)sc2C1 ZINC000002595189 552134279 /nfs/dbraw/zinc/13/42/79/552134279.db2.gz CTGNJKBRDXSIQY-ZDUSSCGKSA-N -1 3 532.518 7.464 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002762232 552182739 /nfs/dbraw/zinc/18/27/39/552182739.db2.gz KNTBAXWYACCCPQ-LMKMVOKYSA-N -1 3 556.453 5.487 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002775328 552186513 /nfs/dbraw/zinc/18/65/13/552186513.db2.gz LZZPYYAOPMYTBQ-WXTAPIANSA-N -1 3 542.028 5.004 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000002784280 552189477 /nfs/dbraw/zinc/18/94/77/552189477.db2.gz MFDPSUATWPIBIO-DWXRJYCRSA-N -1 3 526.029 5.768 50 30 KKEAHM C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1-c1ccccc1[O-] ZINC000002857719 552202720 /nfs/dbraw/zinc/20/27/20/552202720.db2.gz OVTWRQOJDCEIJM-INIZCTEOSA-N -1 3 507.685 5.652 50 30 KKEAHM [O-]c1ccc(Br)cc1/C=N/c1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 ZINC000003027095 552267414 /nfs/dbraw/zinc/26/74/14/552267414.db2.gz JLMLLXYRQMQVBW-YSURURNPSA-N -1 3 553.581 6.972 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1[O-] ZINC000003042664 552273619 /nfs/dbraw/zinc/27/36/19/552273619.db2.gz BYZIDGYQUDTMCK-KIBLKLHPSA-N -1 3 536.607 7.138 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4c(cccc4C)o3)c2)c1[O-] ZINC000003089564 552286360 /nfs/dbraw/zinc/28/63/60/552286360.db2.gz VPXCLQCCNOQZKI-OPEKNORGSA-N -1 3 516.189 6.793 50 30 KKEAHM C[C@@H](NC(=O)CSc1nc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2s1)c1ccccc1 ZINC000003094811 552287146 /nfs/dbraw/zinc/28/71/46/552287146.db2.gz KGJRNRZQERWJTI-PBEVGHANSA-N -1 3 526.481 6.485 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccccc4C)nc3c2)c1[O-] ZINC000003113589 552289825 /nfs/dbraw/zinc/28/98/25/552289825.db2.gz NREBSJCSEQCNBY-OPEKNORGSA-N -1 3 516.189 6.793 50 30 KKEAHM Cc1cc(I)c([O-])c(/C=N/c2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c1 ZINC000003170301 552298992 /nfs/dbraw/zinc/29/89/92/552298992.db2.gz BOFXJIJYLIDKDM-MZJWZYIUSA-N -1 3 510.375 7.162 50 30 KKEAHM COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000003639949 552399649 /nfs/dbraw/zinc/39/96/49/552399649.db2.gz NVAYIMNXZLAEQS-FJZVYHFZSA-N -1 3 598.490 5.256 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2s1)NCCOc1ccccc1 ZINC000003668649 552410171 /nfs/dbraw/zinc/41/01/71/552410171.db2.gz MVQONDYWKTYFEI-MZJWZYIUSA-N -1 3 542.480 5.802 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n1)CCCC2 ZINC000003670960 552412121 /nfs/dbraw/zinc/41/21/21/552412121.db2.gz PFZQILRSEOHRGJ-UHFFFAOYSA-N -1 3 501.921 6.133 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000004067572 552432999 /nfs/dbraw/zinc/43/29/99/552432999.db2.gz RSJRVPDBZHQCFT-PIIWDFAUSA-N -1 3 580.519 6.791 50 30 KKEAHM CCCC(=O)N1CCN(c2ccc(/N=C/c3c([O-])c(OCC)cc(Br)c3Br)cc2)CC1 ZINC000004121786 552439466 /nfs/dbraw/zinc/43/94/66/552439466.db2.gz HIBAPSZJONWINR-CVKSISIWSA-N -1 3 553.295 5.515 50 30 KKEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000005357175 552499219 /nfs/dbraw/zinc/49/92/19/552499219.db2.gz DRMWHLXMODOXMZ-JOCHJYFZSA-N -1 3 518.591 5.203 50 30 KKEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000005919012 552512064 /nfs/dbraw/zinc/51/20/64/552512064.db2.gz SXVICOHQOOEVAE-XMMPIXPASA-N -1 3 548.661 6.242 50 30 KKEAHM COc1ccc(C(C2=C([O-])c3cccc4cccc(c43)C2=O)C2C(=O)c3cccc4cccc(c43)C2=O)cc1 ZINC000006924867 552979903 /nfs/dbraw/zinc/97/99/03/552979903.db2.gz UJSCYWCZDBZGDH-UHFFFAOYSA-N -1 3 510.545 7.416 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NCc2ccc3c(c2)OCO3)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008386545 552992321 /nfs/dbraw/zinc/99/23/21/552992321.db2.gz JVDAYUDOYBPXMZ-WGOQTCKBSA-N -1 3 506.567 5.105 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000008441660 553041410 /nfs/dbraw/zinc/04/14/10/553041410.db2.gz JQDKNKVDMXXZNE-GDLZYMKVSA-N -1 3 582.678 7.711 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008441706 553041788 /nfs/dbraw/zinc/04/17/88/553041788.db2.gz ZMENDBZWKSNCLF-MUUNZHRXSA-N -1 3 552.652 7.621 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000008441697 553041896 /nfs/dbraw/zinc/04/18/96/553041896.db2.gz YHRHIUTWRGBQNM-MHZLTWQESA-N -1 3 554.624 6.850 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000008744254 553134204 /nfs/dbraw/zinc/13/42/04/553134204.db2.gz INDRSUWJZPBGKS-OAQYLSRUSA-N -1 3 520.607 5.327 50 30 KKEAHM Cc1ccccc1Nc1nc(N=NCc2cc(I)ccc2O)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008872722 553173812 /nfs/dbraw/zinc/17/38/12/553173812.db2.gz QHZCPWDVFNAPKB-DHRITJCHSA-N -1 3 582.362 5.332 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872784 553174051 /nfs/dbraw/zinc/17/40/51/553174051.db2.gz XNSHZTOFXPEKNI-MWLSYYOVSA-N -1 3 565.550 6.498 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3c(Cl)cccc3Cl)nc(NCc3ccccc3)n2)cc1 ZINC000008872874 553174276 /nfs/dbraw/zinc/17/42/76/553174276.db2.gz DPCQYTGCDCESDE-MZJWZYIUSA-N -1 3 509.357 5.888 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(Cl)c(Cl)c3)nc(N3CCCCCC3)n2)cc1 ZINC000008872907 553174329 /nfs/dbraw/zinc/17/43/29/553174329.db2.gz ZMRAPQNSARZGDW-QFEZKATASA-N -1 3 501.378 5.657 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc(N3CCCCC3)n2)cc1 ZINC000008872893 553174339 /nfs/dbraw/zinc/17/43/39/553174339.db2.gz DTIPVKVQVZRUCK-WGOQTCKBSA-N -1 3 529.517 5.128 50 30 KKEAHM COc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(C)c(C)c3)n2)cc1OC ZINC000008872829 553174361 /nfs/dbraw/zinc/17/43/61/553174361.db2.gz UQLJBSSBKGUODG-JFLMPSFJSA-N -1 3 514.546 5.347 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008894078 553177530 /nfs/dbraw/zinc/17/75/30/553177530.db2.gz RDPOIGAXEHZRCK-VWLOTQADSA-N -1 3 514.603 6.103 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000008894515 553177777 /nfs/dbraw/zinc/17/77/77/553177777.db2.gz KVFPUQCKDZFZFM-SANMLTNESA-N -1 3 512.631 6.739 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000008895509 553178161 /nfs/dbraw/zinc/17/81/61/553178161.db2.gz QCGANVWACSGQCV-DEOSSOPVSA-N -1 3 500.576 5.795 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000008898650 553180370 /nfs/dbraw/zinc/18/03/70/553180370.db2.gz LBEQHJZEMBIHFR-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000008898650 553180371 /nfs/dbraw/zinc/18/03/71/553180371.db2.gz LBEQHJZEMBIHFR-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000008904094 553183290 /nfs/dbraw/zinc/18/32/90/553183290.db2.gz RRNQBDRFHUXFHU-QHCPKHFHSA-N -1 3 516.575 5.413 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008973673 553195479 /nfs/dbraw/zinc/19/54/79/553195479.db2.gz DLGIGVFBENQRFI-VWLOTQADSA-N -1 3 512.631 6.694 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008973673 553195481 /nfs/dbraw/zinc/19/54/81/553195481.db2.gz DLGIGVFBENQRFI-VWLOTQADSA-N -1 3 512.631 6.694 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000008996456 553197247 /nfs/dbraw/zinc/19/72/47/553197247.db2.gz JROUNLCJJPOKNT-HSZRJFAPSA-N -1 3 515.547 5.613 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009045544 553203514 /nfs/dbraw/zinc/20/35/14/553203514.db2.gz NSVIKNAPQFNOEH-DEOSSOPVSA-N -1 3 502.567 6.234 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009046472 553203984 /nfs/dbraw/zinc/20/39/84/553203984.db2.gz XAHUHFDEURZQDV-QHCPKHFHSA-N -1 3 515.547 5.613 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000009069016 553206831 /nfs/dbraw/zinc/20/68/31/553206831.db2.gz PSNHAGJHCQUAGN-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009072542 553207114 /nfs/dbraw/zinc/20/71/14/553207114.db2.gz OHRCOWDETXBVIP-XMMPIXPASA-N -1 3 502.567 6.350 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(CC)cc2)nc1C ZINC000009086293 553208348 /nfs/dbraw/zinc/20/83/48/553208348.db2.gz IDMQLKSQZOHMBW-JOCHJYFZSA-N -1 3 520.607 5.291 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009123179 553212246 /nfs/dbraw/zinc/21/22/46/553212246.db2.gz LVYZSLUXMZPBHW-QHCPKHFHSA-N -1 3 504.633 6.663 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009177262 553216337 /nfs/dbraw/zinc/21/63/37/553216337.db2.gz NSVIKNAPQFNOEH-XMMPIXPASA-N -1 3 502.567 6.234 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000009185745 553217465 /nfs/dbraw/zinc/21/74/65/553217465.db2.gz XWKFMIBQEMJAAX-HSZRJFAPSA-N -1 3 504.995 6.358 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009271422 553231000 /nfs/dbraw/zinc/23/10/00/553231000.db2.gz YZCDFJZAQPWIHS-VWLOTQADSA-N -1 3 514.603 6.103 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000009292223 553234870 /nfs/dbraw/zinc/23/48/70/553234870.db2.gz IXMSPMNVOYHCLU-OWJWWREXSA-N -1 3 516.619 5.884 50 30 KKEAHM COc1cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc(Br)c1[O-] ZINC000009296447 553235777 /nfs/dbraw/zinc/23/57/77/553235777.db2.gz UKWCUALWSSHMGD-AFUMVMLFSA-N -1 3 506.364 5.282 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009301947 553236110 /nfs/dbraw/zinc/23/61/10/553236110.db2.gz XLKNKDLGQAYPRZ-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009301947 553236112 /nfs/dbraw/zinc/23/61/12/553236112.db2.gz XLKNKDLGQAYPRZ-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009334334 553243131 /nfs/dbraw/zinc/24/31/31/553243131.db2.gz GXRGFWPMAYLTMM-VWLOTQADSA-N -1 3 514.603 6.185 50 30 KKEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000009350877 553245283 /nfs/dbraw/zinc/24/52/83/553245283.db2.gz PHPWPJKDXWPOQQ-OWJWWREXSA-N -1 3 517.006 6.364 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009356876 553246800 /nfs/dbraw/zinc/24/68/00/553246800.db2.gz XIULONGUYYJSNQ-MQNRADLISA-N -1 3 514.578 6.104 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3F)sc2c1 ZINC000009357589 553246935 /nfs/dbraw/zinc/24/69/35/553246935.db2.gz NABRQUAGHFVATO-MYYSRTQBSA-N -1 3 500.551 5.850 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009360414 553248462 /nfs/dbraw/zinc/24/84/62/553248462.db2.gz ADQQJGZKEYCQAD-CPJLOUKISA-N -1 3 512.587 5.720 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000009374779 553250941 /nfs/dbraw/zinc/25/09/41/553250941.db2.gz DHHOLAKJHAMZFD-CPJLOUKISA-N -1 3 514.578 6.159 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000009425250 553259339 /nfs/dbraw/zinc/25/93/39/553259339.db2.gz IMVRCQFPFSAJEJ-HSZRJFAPSA-N -1 3 518.591 5.332 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3)sc2c1 ZINC000009460799 553266980 /nfs/dbraw/zinc/26/69/80/553266980.db2.gz ZEMQXHJTSPXASY-CPJLOUKISA-N -1 3 512.587 5.801 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000009463030 553268763 /nfs/dbraw/zinc/26/87/63/553268763.db2.gz XEWAUSPGZQZHRP-XMMPIXPASA-N -1 3 516.575 5.413 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000009497314 553274801 /nfs/dbraw/zinc/27/48/01/553274801.db2.gz YLQCOUZDJNVLCV-JOCHJYFZSA-N -1 3 517.464 5.170 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000009680309 553296576 /nfs/dbraw/zinc/29/65/76/553296576.db2.gz ZCFRLLZAVWCIRM-UZTOHYMASA-N -1 3 522.041 6.292 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@@H]3c3ccc(N(C)C)cc3)sc2c1 ZINC000009969623 553322240 /nfs/dbraw/zinc/32/22/40/553322240.db2.gz QJSNJPMCOWNIJN-VWLOTQADSA-N -1 3 509.587 6.200 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3ccc(N(C)C)cc3)sc2c1 ZINC000009969623 553322241 /nfs/dbraw/zinc/32/22/41/553322241.db2.gz QJSNJPMCOWNIJN-VWLOTQADSA-N -1 3 509.587 6.200 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C\c3ccccc3[O-])cc2s1)Nc1ccc2c(c1)oc1ccccc12 ZINC000012375315 553361024 /nfs/dbraw/zinc/36/10/24/553361024.db2.gz QIEDYGFUKZIKKL-FDVSRXAVSA-N -1 3 509.612 7.383 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(-c3ccc(CO)o3)c(C)c2)c1[O-] ZINC000012651554 553409720 /nfs/dbraw/zinc/40/97/20/553409720.db2.gz GDWCSXFYHIHDNH-YSURURNPSA-N -1 3 509.194 6.127 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2OC)c1 ZINC000013549533 553470162 /nfs/dbraw/zinc/47/01/62/553470162.db2.gz VWMAPWYAQCYEQC-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2OC)c1 ZINC000013549533 553470164 /nfs/dbraw/zinc/47/01/64/553470164.db2.gz VWMAPWYAQCYEQC-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000013571444 553473926 /nfs/dbraw/zinc/47/39/26/553473926.db2.gz GCNKRBBKCOVZIH-HHHXNRCGSA-N -1 3 526.658 7.164 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000013571444 553473928 /nfs/dbraw/zinc/47/39/28/553473928.db2.gz GCNKRBBKCOVZIH-HHHXNRCGSA-N -1 3 526.658 7.164 50 30 KKEAHM COc1cc(Br)c(Br)c(C=NNc2c(Cl)cc(Cl)cc2Cl)c1[O-] ZINC000013940813 553496544 /nfs/dbraw/zinc/49/65/44/553496544.db2.gz NNRBPMDUHHEAIK-DENHBWNVSA-N -1 3 503.405 6.332 50 30 KKEAHM COc1cc(C(=O)c2cc3c4c(c2)C(C)=CC(C)(C)N4C(=O)/C3=N/c2ccc([O-])cc2)cc(OC)c1OC ZINC000016957160 553585197 /nfs/dbraw/zinc/58/51/97/553585197.db2.gz MVFUKZWOZVITNW-QCKNELIISA-N -1 3 512.562 5.312 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000019535819 553614565 /nfs/dbraw/zinc/61/45/65/553614565.db2.gz PXFDYWKGMCPWIS-JOCHJYFZSA-N -1 3 518.448 5.643 50 30 KKEAHM Cc1ccc(-c2cn(/N=C/c3ccc(Cl)cc3Cl)c([N-]C(=O)Nc3ccccc3Cl)n2)s1 ZINC000020616432 553680070 /nfs/dbraw/zinc/68/00/70/553680070.db2.gz WPGAICWERNHIIR-KBKYJPHKSA-N -1 3 504.830 7.406 50 30 KKEAHM C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1nc2c3ccccc3oc2c(=O)[n-]1 ZINC000089725092 553694133 /nfs/dbraw/zinc/69/41/33/553694133.db2.gz FMZIAUQYFNVJBY-UHFFFAOYSA-N -1 3 501.612 5.616 50 30 KKEAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)NC(Oc2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)c(OC)c1)C(F)(F)F ZINC000095722598 553710138 /nfs/dbraw/zinc/71/01/38/553710138.db2.gz FXONQMPFUWYJHM-GOSISDBHSA-N -1 3 596.374 5.169 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000097939711 553760511 /nfs/dbraw/zinc/76/05/11/553760511.db2.gz ZMXCQPSKYTVKEP-QLXKLKPCSA-N -1 3 602.547 5.830 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc(Br)c3)sc2c1 ZINC000097952283 553814488 /nfs/dbraw/zinc/81/44/88/553814488.db2.gz LHKBRLFQZACPHF-JOCHJYFZSA-N -1 3 519.420 6.404 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097952393 553815369 /nfs/dbraw/zinc/81/53/69/553815369.db2.gz AMYANVBAHHNGTE-AREMUKBSSA-N -1 3 528.630 6.493 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097952595 553817116 /nfs/dbraw/zinc/81/71/16/553817116.db2.gz SRAUJXARLRYCNW-AREMUKBSSA-N -1 3 542.613 5.970 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097953922 553819960 /nfs/dbraw/zinc/81/99/60/553819960.db2.gz FYMFLEJAWRQLQU-AREMUKBSSA-N -1 3 540.597 5.724 50 30 KKEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000097955021 553827457 /nfs/dbraw/zinc/82/74/57/553827457.db2.gz HXKXCGDYAOBFQG-AKJBCIBTSA-N -1 3 545.060 7.179 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000097955110 553828734 /nfs/dbraw/zinc/82/87/34/553828734.db2.gz CXPUNQIOJNZZPD-VKGTZQKMSA-N -1 3 552.696 7.317 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000097955110 553828737 /nfs/dbraw/zinc/82/87/37/553828737.db2.gz CXPUNQIOJNZZPD-VKGTZQKMSA-N -1 3 552.696 7.317 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000097955216 553829833 /nfs/dbraw/zinc/82/98/33/553829833.db2.gz VHGSHLRJPVXKPD-MRDQGFSESA-N -1 3 526.614 6.110 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000097955586 553831552 /nfs/dbraw/zinc/83/15/52/553831552.db2.gz OBWWPUGFELGZCX-YHAMSUFESA-N -1 3 542.613 5.810 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097955703 553833132 /nfs/dbraw/zinc/83/31/32/553833132.db2.gz WZSHRQCCPXZPGE-SSEXGKCCSA-N -1 3 614.720 7.127 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000097955748 553833568 /nfs/dbraw/zinc/83/35/68/553833568.db2.gz VCIJWGKXDIGZOC-PUAOIOHZSA-N -1 3 541.585 5.928 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000097955746 553833625 /nfs/dbraw/zinc/83/36/25/553833625.db2.gz VCIJWGKXDIGZOC-IVCQMTBJSA-N -1 3 541.585 5.928 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097955873 553834887 /nfs/dbraw/zinc/83/48/87/553834887.db2.gz HFXHBJCRGQIUGD-YHAMSUFESA-N -1 3 542.613 5.810 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097967050 553913488 /nfs/dbraw/zinc/91/34/88/553913488.db2.gz SRJYUNQNNFYQML-XMMPIXPASA-N -1 3 560.672 6.192 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967428 553918594 /nfs/dbraw/zinc/91/85/94/553918594.db2.gz XMNJAQNYXCVJIG-HHHXNRCGSA-N -1 3 554.624 6.032 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967474 553918836 /nfs/dbraw/zinc/91/88/36/553918836.db2.gz BHDWKOZIZODLID-HMILPKGGSA-N -1 3 552.652 6.584 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967474 553918837 /nfs/dbraw/zinc/91/88/37/553918837.db2.gz BHDWKOZIZODLID-HMILPKGGSA-N -1 3 552.652 6.584 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097967487 553919366 /nfs/dbraw/zinc/91/93/66/553919366.db2.gz TWOHJPNVIDZPPN-WWOZWPLTSA-N -1 3 614.720 6.989 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000097967531 553919755 /nfs/dbraw/zinc/91/97/55/553919755.db2.gz FHOPAFLEIUHOSK-WRGVRERRSA-N -1 3 574.658 7.503 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097967663 553921491 /nfs/dbraw/zinc/92/14/91/553921491.db2.gz XWMIYMVNVLGIBN-WRHNGFHOSA-N -1 3 570.667 6.590 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000097967701 553921838 /nfs/dbraw/zinc/92/18/38/553921838.db2.gz ZQVMHQJFPSCQQG-XGCWNURASA-N -1 3 586.666 6.045 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097967678 553921859 /nfs/dbraw/zinc/92/18/59/553921859.db2.gz SYYMIMMIEKLIHB-ADXZGYQBSA-N -1 3 584.694 6.817 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000097967676 553921971 /nfs/dbraw/zinc/92/19/71/553921971.db2.gz DYPMEWPQOCKMHI-PLTNMMHCSA-N -1 3 604.684 7.594 50 30 KKEAHM CCOc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc(Br)c1[O-] ZINC000033349154 553922097 /nfs/dbraw/zinc/92/20/97/553922097.db2.gz OVHFUMJDKLPZKW-SYUAUQEVSA-N -1 3 501.446 6.490 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000097967815 553923481 /nfs/dbraw/zinc/92/34/81/553923481.db2.gz XQBAFDRHSSGQHK-QJWGWKRISA-N -1 3 604.684 6.990 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000097968063 553926944 /nfs/dbraw/zinc/92/69/44/553926944.db2.gz DDHHNZVGGLDFSV-PMERELPUSA-N -1 3 614.720 6.982 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5ccc(Br)o5)cc4C(F)(F)F)c3Br)sc2C1 ZINC000033355561 553935571 /nfs/dbraw/zinc/93/55/71/553935571.db2.gz IVBNDNBKMPZZSG-NSHDSACASA-N -1 3 671.337 7.870 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097969130 553936942 /nfs/dbraw/zinc/93/69/42/553936942.db2.gz NRPXHEPRIBZVTO-XGCWNURASA-N -1 3 556.640 6.200 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097969206 553937735 /nfs/dbraw/zinc/93/77/35/553937735.db2.gz ZWQVZTWMCZGSOH-PLTNMMHCSA-N -1 3 628.747 7.379 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097969329 553939643 /nfs/dbraw/zinc/93/96/43/553939643.db2.gz CVUZUWBAMICSCG-ACSYHNTCSA-N -1 3 568.695 7.280 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097969328 553939819 /nfs/dbraw/zinc/93/98/19/553939819.db2.gz CVUZUWBAMICSCG-WRONEBCDSA-N -1 3 568.695 7.280 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097969330 553939844 /nfs/dbraw/zinc/93/98/44/553939844.db2.gz CVUZUWBAMICSCG-OLILMLBXSA-N -1 3 568.695 7.280 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969579 553942691 /nfs/dbraw/zinc/94/26/91/553942691.db2.gz VNRUWBAMHCCOSQ-GHRAFVERSA-N -1 3 626.775 7.987 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000097969762 553944548 /nfs/dbraw/zinc/94/45/48/553944548.db2.gz YVYAOIAJNXIAIN-OLILMLBXSA-N -1 3 568.695 7.136 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097969985 553947831 /nfs/dbraw/zinc/94/78/31/553947831.db2.gz QYCCUQNGZKWEFR-XFSFLGPDSA-N -1 3 642.774 7.769 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097969979 553947841 /nfs/dbraw/zinc/94/78/41/553947841.db2.gz BBOKVUNJXFWJAH-HZAQMHFWSA-N -1 3 614.720 6.989 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000097970015 553948096 /nfs/dbraw/zinc/94/80/96/553948096.db2.gz BYDHMMQIFBWTPU-IIMAJNMQSA-N -1 3 582.722 7.444 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000097970015 553948099 /nfs/dbraw/zinc/94/80/99/553948099.db2.gz BYDHMMQIFBWTPU-IIMAJNMQSA-N -1 3 582.722 7.444 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097970073 553949043 /nfs/dbraw/zinc/94/90/43/553949043.db2.gz ANSKROOFOOKZOM-SONOPUAISA-N -1 3 584.694 6.980 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000097970207 553950861 /nfs/dbraw/zinc/95/08/61/553950861.db2.gz TZUOXWWBQWPETP-KATKFWMUSA-N -1 3 632.738 7.689 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097970187 553950883 /nfs/dbraw/zinc/95/08/83/553950883.db2.gz SYQFAILTFXIMJH-XBBWARJSSA-N -1 3 584.694 6.980 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097970184 553950915 /nfs/dbraw/zinc/95/09/15/553950915.db2.gz SYQFAILTFXIMJH-ADXZGYQBSA-N -1 3 584.694 6.980 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097970320 553952454 /nfs/dbraw/zinc/95/24/54/553952454.db2.gz RSYQNEDZBUBQHZ-IIMAJNMQSA-N -1 3 582.722 7.588 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097970320 553952459 /nfs/dbraw/zinc/95/24/59/553952459.db2.gz RSYQNEDZBUBQHZ-IIMAJNMQSA-N -1 3 582.722 7.588 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097970341 553952966 /nfs/dbraw/zinc/95/29/66/553952966.db2.gz YGFVAOPRVQZHCY-CRYYWNKWSA-N -1 3 554.668 6.709 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097970341 553952967 /nfs/dbraw/zinc/95/29/67/553952967.db2.gz YGFVAOPRVQZHCY-CRYYWNKWSA-N -1 3 554.668 6.709 50 30 KKEAHM CCCCCCCCOc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)c1 ZINC000097983742 554011240 /nfs/dbraw/zinc/01/12/40/554011240.db2.gz MTOQHVHFRHQXHB-UHFFFAOYSA-N -1 3 540.682 6.253 50 30 KKEAHM CC[C@@H](Sc1nnc2c3ccccc3[nH]c2n1)C(=O)[N-]C1=NN=C(c2ccc(Br)cc2)CS1 ZINC000097995362 554034162 /nfs/dbraw/zinc/03/41/62/554034162.db2.gz FAZXJVFOKYKQJM-QGZVFWFLSA-N -1 3 540.472 5.603 50 30 KKEAHM C=CCc1cccc([C@@H]2Nc3ccc(I)cc3C(=O)N2[N-]C(=O)c2ccccc2I)c1O ZINC000098043766 554128624 /nfs/dbraw/zinc/12/86/24/554128624.db2.gz ISIBFXMHQPOLQW-JOCHJYFZSA-N -1 3 651.242 5.241 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(COc3ccc(Cl)cc3)c2)cc1 ZINC000098046035 554135279 /nfs/dbraw/zinc/13/52/79/554135279.db2.gz XRYUPUOZOLRYHU-MUUNZHRXSA-N -1 3 557.002 6.114 50 30 KKEAHM CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[n-]2)c1 ZINC000100050861 554194611 /nfs/dbraw/zinc/19/46/11/554194611.db2.gz UDVIVSCMZQLZQL-UHFFFAOYSA-N -1 3 614.445 10.102 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C\c3c([O-])ccc4ccccc43)cc2s1)Nc1ccc2c(c1)oc1ccccc12 ZINC000100057642 554197097 /nfs/dbraw/zinc/19/70/97/554197097.db2.gz OXSJCAFJRUCKSE-FZPRHHONSA-N -1 3 559.672 8.536 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000053305807 554332754 /nfs/dbraw/zinc/33/27/54/554332754.db2.gz PYEUIRYLLVTZGS-OWJWWREXSA-N -1 3 527.558 5.619 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000053306160 554333687 /nfs/dbraw/zinc/33/36/87/554333687.db2.gz LKPHAFWZNUZHDZ-HSZRJFAPSA-N -1 3 549.446 6.467 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000053319176 554336524 /nfs/dbraw/zinc/33/65/24/554336524.db2.gz LYGJLDLTAADZJH-SANMLTNESA-N -1 3 528.630 6.610 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000053319197 554336568 /nfs/dbraw/zinc/33/65/68/554336568.db2.gz TZVUNXAVIKZLQW-MHZLTWQESA-N -1 3 540.641 6.591 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000053319197 554336573 /nfs/dbraw/zinc/33/65/73/554336573.db2.gz TZVUNXAVIKZLQW-MHZLTWQESA-N -1 3 540.641 6.591 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000053319447 554338228 /nfs/dbraw/zinc/33/82/28/554338228.db2.gz AIEXQUWTZBIGOD-NPMXOYFQSA-N -1 3 532.618 5.468 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2ccc(I)cc2)cc1OC ZINC000053319531 554338588 /nfs/dbraw/zinc/33/85/88/554338588.db2.gz MSUDICAHFRGZSR-WCLOKENTSA-N -1 3 567.379 5.491 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccc(I)cc2)cc1OC ZINC000053319531 554338591 /nfs/dbraw/zinc/33/85/91/554338591.db2.gz MSUDICAHFRGZSR-WCLOKENTSA-N -1 3 567.379 5.491 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000053333588 554339780 /nfs/dbraw/zinc/33/97/80/554339780.db2.gz HBUNGEMVEMRKAO-DXPJPUQTSA-N -1 3 572.639 5.737 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000053333867 554339852 /nfs/dbraw/zinc/33/98/52/554339852.db2.gz ZQVMHQJFPSCQQG-CRYYWNKWSA-N -1 3 586.666 6.045 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000053334472 554340144 /nfs/dbraw/zinc/34/01/44/554340144.db2.gz ZVPXPEVPTJNXID-SANMLTNESA-N -1 3 526.614 6.282 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000053334472 554340148 /nfs/dbraw/zinc/34/01/48/554340148.db2.gz ZVPXPEVPTJNXID-SANMLTNESA-N -1 3 526.614 6.282 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000053335098 554340796 /nfs/dbraw/zinc/34/07/96/554340796.db2.gz QMGXVMABECFHJD-GDJIYFAZSA-N -1 3 554.668 6.890 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053335982 554341541 /nfs/dbraw/zinc/34/15/41/554341541.db2.gz FPIFOBFPDCFIKZ-VWLOTQADSA-N -1 3 528.586 5.476 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053337697 554342451 /nfs/dbraw/zinc/34/24/51/554342451.db2.gz FNTFVSBOFIHCPI-MHZLTWQESA-N -1 3 556.640 6.256 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053338499 554342793 /nfs/dbraw/zinc/34/27/93/554342793.db2.gz OZCGVPFPLKUTKR-DNOBIOAJSA-N -1 3 540.641 6.418 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000053340095 554343941 /nfs/dbraw/zinc/34/39/41/554343941.db2.gz SWURJMMSXFHDAF-VWLOTQADSA-N -1 3 528.586 5.558 50 30 KKEAHM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(Br)c1[O-] ZINC000053354695 554344656 /nfs/dbraw/zinc/34/46/56/554344656.db2.gz KXVLSZFRRBZWIB-DLUDVSRJSA-N -1 3 525.830 6.796 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100562445 554418724 /nfs/dbraw/zinc/41/87/24/554418724.db2.gz LQNXCHSXPRFQIS-WXTAPIANSA-N -1 3 588.926 6.768 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000100575821 554423082 /nfs/dbraw/zinc/42/30/82/554423082.db2.gz GQVXBPXINIRPHX-GKVSMKOHSA-N -1 3 530.448 6.411 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000100576004 554423321 /nfs/dbraw/zinc/42/33/21/554423321.db2.gz VFNCMGGDZGDMLW-WXTAPIANSA-N -1 3 604.925 6.148 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100575996 554423401 /nfs/dbraw/zinc/42/34/01/554423401.db2.gz XAVFYYQPVQSXFY-CLYVBNDRSA-N -1 3 600.937 7.054 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000100575928 554423410 /nfs/dbraw/zinc/42/34/10/554423410.db2.gz SWVPUIXWWBFFLM-CRICUBBOSA-N -1 3 562.515 6.366 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100575994 554423427 /nfs/dbraw/zinc/42/34/27/554423427.db2.gz XAVFYYQPVQSXFY-MYUZEXMDSA-N -1 3 600.937 7.054 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000100576025 554423455 /nfs/dbraw/zinc/42/34/55/554423455.db2.gz IAZBIUXATMFCNK-NGOKVRLYSA-N -1 3 536.068 6.682 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000059706310 554425928 /nfs/dbraw/zinc/42/59/28/554425928.db2.gz MREUJAHYIJDZSX-YKGWIAGDSA-N -1 3 618.524 6.537 50 30 KKEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000100588130 554427436 /nfs/dbraw/zinc/42/74/36/554427436.db2.gz DVXQFFXGHIFFFJ-QLXKLKPCSA-N -1 3 586.479 5.495 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100588305 554428025 /nfs/dbraw/zinc/42/80/25/554428025.db2.gz RDPGDHVHHQKNHS-IVCQMTBJSA-N -1 3 572.452 5.105 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100593317 554429424 /nfs/dbraw/zinc/42/94/24/554429424.db2.gz MNBAEYPXMCAEFK-ADXZGYQBSA-N -1 3 626.544 6.418 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000100689825 554449559 /nfs/dbraw/zinc/44/95/59/554449559.db2.gz MNNOWJDFXPBZBS-BVZFJXPGSA-N -1 3 572.521 5.821 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc(Br)c3)sc2c1 ZINC000101101517 554638779 /nfs/dbraw/zinc/63/87/79/554638779.db2.gz QLTDDCIANGJKIY-JBCNATCCSA-N -1 3 505.393 5.994 50 30 KKEAHM C=CCn1c(=O)c2c(nc1SCc1nc3c(c(=O)[n-]1)C1(CCCCC1)Cc1ccccc1-3)-c1ccccc1CC21CCCCC1 ZINC000101232330 554689705 /nfs/dbraw/zinc/68/97/05/554689705.db2.gz ZPMCQBHSMNKVOF-UHFFFAOYSA-N -1 3 616.831 8.067 50 30 KKEAHM CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000101249678 554693792 /nfs/dbraw/zinc/69/37/92/554693792.db2.gz GZCWSEBHFBQBQX-IARZGTGTSA-N -1 3 511.578 5.187 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000101277686 554704171 /nfs/dbraw/zinc/70/41/71/554704171.db2.gz UMXBGCUBEDCIAO-SBXHHDGASA-N -1 3 560.672 6.035 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(CC)cc2)nc1C ZINC000101277827 554704224 /nfs/dbraw/zinc/70/42/24/554704224.db2.gz TWOCCGOGJKRYNA-AYWGPLOBSA-N -1 3 532.618 5.300 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000101294225 554710991 /nfs/dbraw/zinc/71/09/91/554710991.db2.gz GYDKRBGTAFHIRU-FZIYRNTBSA-N -1 3 538.625 6.119 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000101294274 554711169 /nfs/dbraw/zinc/71/11/69/554711169.db2.gz IYUDZHPKSBRVPZ-XKNZNLGKSA-N -1 3 568.651 6.210 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000101313473 554721877 /nfs/dbraw/zinc/72/18/77/554721877.db2.gz JVRMZLKKRZTCEV-NPJIAGGLSA-N -1 3 512.587 5.804 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000101313932 554722503 /nfs/dbraw/zinc/72/25/03/554722503.db2.gz VHHRRLUWPCBNDQ-CJJGVWJISA-N -1 3 540.597 5.567 50 30 KKEAHM CCCc1nnc(N2C(=O)C(=O)C(=C([O-])c3sc(-c4ccccc4)nc3C)[C@@H]2c2ccc(CC)cc2)s1 ZINC000101344547 554736798 /nfs/dbraw/zinc/73/67/98/554736798.db2.gz NZQHTEODMYBTGX-QFIPXVFZSA-N -1 3 530.675 6.268 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@@H]2c1cc(Br)ccc1O ZINC000102047895 554870452 /nfs/dbraw/zinc/87/04/52/554870452.db2.gz IZUGUTBOFWNZAF-PEBXRYMYSA-N -1 3 534.435 5.653 50 30 KKEAHM O=c1c2c([n-]n1-c1cc(Cl)ccc1Cl)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc(Cl)cc1 ZINC000102051381 554871512 /nfs/dbraw/zinc/87/15/12/554871512.db2.gz OJWGFEJDHCYOGL-FPTDNZKUSA-N -1 3 542.875 7.146 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000102052834 554871949 /nfs/dbraw/zinc/87/19/49/554871949.db2.gz JBCCMJJRADVYQK-VKGTZQKMSA-N -1 3 583.641 5.167 50 30 KKEAHM CC(C)CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000102076517 554874651 /nfs/dbraw/zinc/87/46/51/554874651.db2.gz OBFLSFPLBSAUBE-WZLGSTDNSA-N -1 3 504.608 5.518 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccc(OCCC(C)C)c2)nc1C ZINC000102076542 554874830 /nfs/dbraw/zinc/87/48/30/554874830.db2.gz AIHTVJDFXIHUJU-XVTRYDTASA-N -1 3 560.672 6.029 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000102076568 554874834 /nfs/dbraw/zinc/87/48/34/554874834.db2.gz JMMWTGIGTHZLKX-QJGFIUGVSA-N -1 3 568.695 6.979 50 30 KKEAHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1\cc(-c2ccccc2)n(C)c2ccccc21 ZINC000102313148 554910068 /nfs/dbraw/zinc/91/00/68/554910068.db2.gz FCBHKYNEDVJPSB-KKYHWDRJSA-N -1 3 537.814 8.062 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])C=Cc1ccccc1 ZINC000102492783 554939630 /nfs/dbraw/zinc/93/96/30/554939630.db2.gz PUAYGBWLYCBSLP-SAPVJNCWSA-N -1 3 552.324 5.382 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102492783 554939631 /nfs/dbraw/zinc/93/96/31/554939631.db2.gz PUAYGBWLYCBSLP-SAPVJNCWSA-N -1 3 552.324 5.382 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102495577 554940332 /nfs/dbraw/zinc/94/03/32/554940332.db2.gz NQNRDWHZMWFUQA-SBXHHDGASA-N -1 3 503.023 7.008 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2OC)cc1 ZINC000102497983 554941321 /nfs/dbraw/zinc/94/13/21/554941321.db2.gz LOIUCDARSFSYJN-SBXHHDGASA-N -1 3 500.576 5.638 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102513235 554947055 /nfs/dbraw/zinc/94/70/55/554947055.db2.gz DMCVBSVKLXTYOS-UVDRRRQGSA-N -1 3 502.567 6.077 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2OC)cc1 ZINC000102515146 554947573 /nfs/dbraw/zinc/94/75/73/554947573.db2.gz XSEDRAWQKVPMQP-UVDRRRQGSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2OC)cc1 ZINC000102515146 554947576 /nfs/dbraw/zinc/94/75/76/554947576.db2.gz XSEDRAWQKVPMQP-UVDRRRQGSA-N -1 3 500.576 5.557 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102524645 554951377 /nfs/dbraw/zinc/95/13/77/554951377.db2.gz LYDLXOLMPAULSP-NXLSWJSLSA-N -1 3 530.602 5.647 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102524636 554951382 /nfs/dbraw/zinc/95/13/82/554951382.db2.gz LYDLXOLMPAULSP-SBXHHDGASA-N -1 3 530.602 5.647 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102529508 554953487 /nfs/dbraw/zinc/95/34/87/554953487.db2.gz IFVPGPZEVCVFRF-NXLSWJSLSA-N -1 3 517.050 7.182 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000102532245 554954086 /nfs/dbraw/zinc/95/40/86/554954086.db2.gz GGBDHJHXLWDZII-AYWGPLOBSA-N -1 3 508.596 5.192 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102538725 554956571 /nfs/dbraw/zinc/95/65/71/554956571.db2.gz ZOJCZYWRBYAXKV-COUQNMRISA-N -1 3 502.661 6.898 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102538725 554956572 /nfs/dbraw/zinc/95/65/72/554956572.db2.gz ZOJCZYWRBYAXKV-COUQNMRISA-N -1 3 502.661 6.898 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102539090 554956761 /nfs/dbraw/zinc/95/67/61/554956761.db2.gz UDETZAVCIXRWOY-NXLSWJSLSA-N -1 3 500.576 5.638 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000102547522 554959935 /nfs/dbraw/zinc/95/99/35/554959935.db2.gz RHDNGQLAVGJGME-KWBQTAPJSA-N -1 3 541.585 5.771 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102554495 554963786 /nfs/dbraw/zinc/96/37/86/554963786.db2.gz MHBNDLVOLHEHES-YMOXJMBTSA-N -1 3 540.641 6.262 50 30 KKEAHM CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102554495 554963788 /nfs/dbraw/zinc/96/37/88/554963788.db2.gz MHBNDLVOLHEHES-YMOXJMBTSA-N -1 3 540.641 6.262 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102556378 554964726 /nfs/dbraw/zinc/96/47/26/554964726.db2.gz UPIQRAGMWFYBMF-NPAJZZOTSA-N -1 3 570.667 6.490 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000102558233 554965594 /nfs/dbraw/zinc/96/55/94/554965594.db2.gz HAHPEXHKRBPKDI-YSJQHINGSA-N -1 3 628.747 7.222 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102559399 554966919 /nfs/dbraw/zinc/96/69/19/554966919.db2.gz KYCFAHFYMJWKMC-CZNAVJSXSA-N -1 3 510.615 6.219 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102559994 554967563 /nfs/dbraw/zinc/96/75/63/554967563.db2.gz IHLZJUIYRSSNBV-XTUFCYCQSA-N -1 3 570.667 6.434 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000102560251 554967631 /nfs/dbraw/zinc/96/76/31/554967631.db2.gz MVMSKDYEQDGIJJ-YSJQHINGSA-N -1 3 604.684 7.437 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102586732 554973254 /nfs/dbraw/zinc/97/32/54/554973254.db2.gz UEVPYOSUSDJRQZ-NPJIAGGLSA-N -1 3 512.587 5.565 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000102589003 554973869 /nfs/dbraw/zinc/97/38/69/554973869.db2.gz MJECKADPLYITDS-VAGBDARLSA-N -1 3 504.608 5.662 50 30 KKEAHM Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)cc2)c1 ZINC000102602614 554977955 /nfs/dbraw/zinc/97/79/55/554977955.db2.gz UPSVQCFJHVINHM-UUALVTFQSA-N -1 3 538.669 6.954 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102651403 554995995 /nfs/dbraw/zinc/99/59/95/554995995.db2.gz BRTFTJCTAMQURM-WRMLLFLMSA-N -1 3 568.695 7.042 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102671882 555002702 /nfs/dbraw/zinc/00/27/02/555002702.db2.gz FQDRLVDWJCSRNM-CZNAVJSXSA-N -1 3 542.613 5.826 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2OC)cc1C ZINC000102692146 555008642 /nfs/dbraw/zinc/00/86/42/555008642.db2.gz HLGXNAGMLZAFIS-QKJBWNOYSA-N -1 3 544.629 5.874 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000102691726 555008655 /nfs/dbraw/zinc/00/86/55/555008655.db2.gz RAGBEVMELIGGAJ-IUKMQXEJSA-N -1 3 530.602 5.511 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102701257 555013080 /nfs/dbraw/zinc/01/30/80/555013080.db2.gz VLUPLJZIPMPMDN-KQAPWQHSSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102701257 555013082 /nfs/dbraw/zinc/01/30/82/555013082.db2.gz VLUPLJZIPMPMDN-KQAPWQHSSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000102701993 555013153 /nfs/dbraw/zinc/01/31/53/555013153.db2.gz VEAIFWKVYVICDD-AYWGPLOBSA-N -1 3 504.995 6.201 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000102707061 555015400 /nfs/dbraw/zinc/01/54/00/555015400.db2.gz ZISSHDMUPPVREY-RXDXAXPSSA-N -1 3 526.658 6.980 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000102707061 555015402 /nfs/dbraw/zinc/01/54/02/555015402.db2.gz ZISSHDMUPPVREY-RXDXAXPSSA-N -1 3 526.658 6.980 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102709569 555016043 /nfs/dbraw/zinc/01/60/43/555016043.db2.gz LVCUJKMETFGRLY-UUALVTFQSA-N -1 3 542.657 6.671 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102711314 555016751 /nfs/dbraw/zinc/01/67/51/555016751.db2.gz PYUVVAGUTZDGQO-IUKMQXEJSA-N -1 3 517.050 7.262 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2OC)c1 ZINC000102713436 555017684 /nfs/dbraw/zinc/01/76/84/555017684.db2.gz ZMHKGWCBWVDRGA-AYWGPLOBSA-N -1 3 516.575 5.257 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2OC)c1 ZINC000102713434 555017719 /nfs/dbraw/zinc/01/77/19/555017719.db2.gz ZMHKGWCBWVDRGA-ZHHPLPSFSA-N -1 3 516.575 5.257 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000102714408 555017878 /nfs/dbraw/zinc/01/78/78/555017878.db2.gz BZYYSEGETWHQPL-SBXHHDGASA-N -1 3 516.575 5.257 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(OCC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000102714682 555018235 /nfs/dbraw/zinc/01/82/35/555018235.db2.gz BJWHODQGDKLQJI-ONQGDUAMSA-N -1 3 542.657 6.673 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)o4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102717103 555018905 /nfs/dbraw/zinc/01/89/05/555018905.db2.gz UCPJGJNKFWNIKT-NXLSWJSLSA-N -1 3 500.620 6.684 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(Br)cc3)sc2c1 ZINC000102727687 555022570 /nfs/dbraw/zinc/02/25/70/555022570.db2.gz JCTBQMDBVHJQSJ-ZHHPLPSFSA-N -1 3 533.447 6.556 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC(C)C)cc2)c1 ZINC000102729942 555023227 /nfs/dbraw/zinc/02/32/27/555023227.db2.gz YTCOMQHNSHOFEQ-NPJIAGGLSA-N -1 3 514.603 6.027 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000102735478 555025448 /nfs/dbraw/zinc/02/54/48/555025448.db2.gz KBNHGJJMAILFAX-JNYBUSFRSA-N -1 3 588.685 7.133 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000102735596 555025790 /nfs/dbraw/zinc/02/57/90/555025790.db2.gz WOTDXPVZNGCLAU-ZTLVYLBESA-N -1 3 514.578 6.002 50 30 KKEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000102770934 555058656 /nfs/dbraw/zinc/05/86/56/555058656.db2.gz RLIBNWNQZBNIAR-UJWLLDLUSA-N -1 3 545.060 7.023 50 30 KKEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102771021 555059453 /nfs/dbraw/zinc/05/94/53/555059453.db2.gz IPRDAECSNPLPKC-AIKCTZLLSA-N -1 3 500.551 5.694 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102771141 555059693 /nfs/dbraw/zinc/05/96/93/555059693.db2.gz PHGPWOXZHLYLPG-BBHOXHGRSA-N -1 3 527.558 5.463 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(O)cc3)nc2c(C)c1 ZINC000102771188 555059724 /nfs/dbraw/zinc/05/97/24/555059724.db2.gz ZOZYALPVZXONLJ-NIOKHIIOSA-N -1 3 512.587 5.568 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000102771378 555060276 /nfs/dbraw/zinc/06/02/76/555060276.db2.gz YEDFYLXKLLYYHG-RKQXULEVSA-N -1 3 512.587 5.568 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000102771378 555060279 /nfs/dbraw/zinc/06/02/79/555060279.db2.gz YEDFYLXKLLYYHG-RKQXULEVSA-N -1 3 512.587 5.568 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccs3)nc2c(C)c1 ZINC000102771554 555060717 /nfs/dbraw/zinc/06/07/17/555060717.db2.gz WVGKVSNEQNZRAE-HWSLEYAISA-N -1 3 502.617 5.924 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccs3)nc2c(C)c1 ZINC000102771554 555060719 /nfs/dbraw/zinc/06/07/19/555060719.db2.gz WVGKVSNEQNZRAE-HWSLEYAISA-N -1 3 502.617 5.924 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102862383 555092537 /nfs/dbraw/zinc/09/25/37/555092537.db2.gz NUUWVHORENNYLX-CJJGVWJISA-N -1 3 542.657 6.627 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Br)c2)cc1Cl ZINC000102864020 555093936 /nfs/dbraw/zinc/09/39/36/555093936.db2.gz VLDLJAXXDIQCHU-HOGKFDNTSA-N -1 3 527.802 5.518 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102867177 555096660 /nfs/dbraw/zinc/09/66/60/555096660.db2.gz RIBVZVGGOFRWOL-XXASTYAFSA-N -1 3 556.640 6.099 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCC)c(OCC)c3)sc2c1 ZINC000102869852 555099432 /nfs/dbraw/zinc/09/94/32/555099432.db2.gz KJLZSQLRWLCGBZ-NYFCFKJUSA-N -1 3 600.693 6.442 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102870105 555100077 /nfs/dbraw/zinc/10/00/77/555100077.db2.gz VXXGKWCJZVJXKV-NPAJZZOTSA-N -1 3 586.666 6.108 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102870699 555100950 /nfs/dbraw/zinc/10/09/50/555100950.db2.gz YEOGAGWOQUCRTC-VXJPNWOUSA-N -1 3 568.695 7.123 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102875702 555105858 /nfs/dbraw/zinc/10/58/58/555105858.db2.gz FVBIMBJEGGGAKO-QKJBWNOYSA-N -1 3 514.603 5.947 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000102879143 555108422 /nfs/dbraw/zinc/10/84/22/555108422.db2.gz POTPGKDNMWKDKM-ZHHPLPSFSA-N -1 3 516.575 5.257 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Cl)cc1 ZINC000102879256 555108462 /nfs/dbraw/zinc/10/84/62/555108462.db2.gz DRXSYDZZWHZNJO-DFXXOVSGSA-N -1 3 533.068 5.991 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102882012 555110453 /nfs/dbraw/zinc/11/04/53/555110453.db2.gz OFTCAISJJCNFPM-UVDRRRQGSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102882012 555110454 /nfs/dbraw/zinc/11/04/54/555110454.db2.gz OFTCAISJJCNFPM-UVDRRRQGSA-N -1 3 500.576 5.557 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102884352 555113234 /nfs/dbraw/zinc/11/32/34/555113234.db2.gz LJGAGEOLJCPNAX-CZNAVJSXSA-N -1 3 574.655 5.910 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000102884661 555114150 /nfs/dbraw/zinc/11/41/50/555114150.db2.gz SBUCTQDPQWJYEJ-XXAHXYPMSA-N -1 3 604.684 6.834 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000102884665 555114281 /nfs/dbraw/zinc/11/42/81/555114281.db2.gz XVHXNBYDRSZXMT-IUKMQXEJSA-N -1 3 560.628 5.574 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102886351 555116958 /nfs/dbraw/zinc/11/69/58/555116958.db2.gz PZDCWPVYYXHEBH-JRPVAJNPSA-N -1 3 528.586 5.263 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000102887061 555117807 /nfs/dbraw/zinc/11/78/07/555117807.db2.gz JZJGRYSKRWGPNW-VDGASQMCSA-N -1 3 590.657 7.047 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102887247 555118480 /nfs/dbraw/zinc/11/84/80/555118480.db2.gz RTHQXQUYQWGYDB-JRWYTTBRSA-N -1 3 598.721 7.050 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(O)c3)sc2c1 ZINC000102887389 555119238 /nfs/dbraw/zinc/11/92/38/555119238.db2.gz OZTDYJQKQYADMJ-CGKJMNDRSA-N -1 3 528.586 5.350 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000102888740 555122143 /nfs/dbraw/zinc/12/21/43/555122143.db2.gz YRQQHAVJLJHLBP-OGHRCCBNSA-N -1 3 546.645 5.783 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102888926 555122777 /nfs/dbraw/zinc/12/27/77/555122777.db2.gz FYJDJTKGBZYCRM-RFRSNRLQSA-N -1 3 614.720 6.888 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000102890427 555125654 /nfs/dbraw/zinc/12/56/54/555125654.db2.gz AYNPCPBFCQURER-APJFQNNPSA-N -1 3 626.775 7.686 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102891480 555127166 /nfs/dbraw/zinc/12/71/66/555127166.db2.gz FYKAOPJNFUYTGC-CIKQMSCWSA-N -1 3 546.645 5.701 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102891719 555127736 /nfs/dbraw/zinc/12/77/36/555127736.db2.gz ZPMZTXJZJBEZDK-WNQPQFFOSA-N -1 3 526.614 5.953 50 30 KKEAHM CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102891719 555127739 /nfs/dbraw/zinc/12/77/39/555127739.db2.gz ZPMZTXJZJBEZDK-WNQPQFFOSA-N -1 3 526.614 5.953 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102893203 555130127 /nfs/dbraw/zinc/13/01/27/555130127.db2.gz HJVCROFSPPPJOS-UVBGKEGMSA-N -1 3 582.722 7.432 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102894276 555132301 /nfs/dbraw/zinc/13/23/01/555132301.db2.gz ZAAPLIVPEWJEMQ-LLAWDOGUSA-N -1 3 540.641 6.378 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102895306 555134024 /nfs/dbraw/zinc/13/40/24/555134024.db2.gz LXDGEFHFEZQFJQ-IUKMQXEJSA-N -1 3 530.602 5.511 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102929682 555155480 /nfs/dbraw/zinc/15/54/80/555155480.db2.gz DZHBHQLEOBIKCH-UVDRRRQGSA-N -1 3 529.574 5.846 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000102929559 555155533 /nfs/dbraw/zinc/15/55/33/555155533.db2.gz RFGCWRKWZAGKMH-JBCNATCCSA-N -1 3 504.608 5.552 50 30 KKEAHM CCCCCCCCCCCC[C@@H](Oc1ccc(O)c(C(C)(C)C)c1)C(=O)Nc1ccc(Cl)c(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[n-]2)c1 ZINC000150345290 571459828 /nfs/dbraw/zinc/45/98/28/571459828.db2.gz JQADLJKVUIDLRH-UUWRZZSWSA-N -1 3 778.649 12.163 50 30 KKEAHM N#Cc1c([N-]C(=S)NC(=O)c2ccccc2)sc2c1C[C@@H](c1ccc(Br)cc1)S[C@H]2c1ccc(Br)cc1 ZINC000150382462 571467246 /nfs/dbraw/zinc/46/72/46/571467246.db2.gz FOEHBYHVSZHDSR-ZEQRLZLVSA-N -1 3 669.489 8.392 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000150409767 571482093 /nfs/dbraw/zinc/48/20/93/571482093.db2.gz AOELLSRNDQRGSZ-IIMAJNMQSA-N -1 3 634.523 6.156 50 30 KKEAHM CCN(CC)C(=O)c1sc([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC(C)C)c1C ZINC000150421756 571487890 /nfs/dbraw/zinc/48/78/90/571487890.db2.gz LNSHLIHMTZGRBS-UHFFFAOYSA-N -1 3 644.450 6.781 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1 ZINC000150422263 571488208 /nfs/dbraw/zinc/48/82/08/571488208.db2.gz LLZXFOFHTIFZMK-ZRUWLVFBSA-N -1 3 642.774 7.468 50 30 KKEAHM CCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[n-]3)c2)C1=O ZINC000150495605 571517810 /nfs/dbraw/zinc/51/78/10/571517810.db2.gz JNQUOOMSBMKUTE-XMMPIXPASA-N -1 3 710.574 11.213 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150509439 571519595 /nfs/dbraw/zinc/51/95/95/571519595.db2.gz OVYADSCBGFDTPC-OLILMLBXSA-N -1 3 644.559 5.900 50 30 KKEAHM CCCCCCCCCC/C=C\CCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[n-]3)c2)C1=O ZINC000150608107 571522891 /nfs/dbraw/zinc/52/28/91/571522891.db2.gz PZHJQLHKUROTRN-FJIRUFBNSA-N -1 3 708.558 10.989 50 30 KKEAHM CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)[N-]/N=c2/sc3ccc(S(=O)(=O)N4CCCCC4)cc3n2C)cc1NC(C)=O ZINC000150640977 571524621 /nfs/dbraw/zinc/52/46/21/571524621.db2.gz FNSUVGQTLSHVLZ-NHFVQZBWSA-N -1 3 812.159 7.422 50 30 KKEAHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@H]3c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000169688921 571558484 /nfs/dbraw/zinc/55/84/84/571558484.db2.gz ZUISLRHBEHGXKF-RJGXRXQPSA-N -1 3 534.981 5.111 50 30 KKEAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000170620721 571562638 /nfs/dbraw/zinc/56/26/38/571562638.db2.gz KPONMRUJQNUCBT-ISJGIBHGSA-N -1 3 550.036 5.220 50 30 KKEAHM Cc1cc([O-])c(C=Nc2ccc3oc(-c4cccc(I)c4)nc3c2)c(C)c1Cl ZINC000252616897 572268884 /nfs/dbraw/zinc/26/88/84/572268884.db2.gz KIAFKIGOHPSEQU-UHFFFAOYSA-N -1 3 502.739 6.826 50 30 KKEAHM COc1cc(/C=C2/SC(=Nc3c(C)cccc3C)N(c3ccccc3)C2=O)cc(Br)c1[O-] ZINC000252627890 572270745 /nfs/dbraw/zinc/27/07/45/572270745.db2.gz SDMJLFCCANDCLS-JLZYVWBQSA-N -1 3 509.425 6.589 50 30 KKEAHM CCc1ccccc1N=C1S/C(=C\c2cc(Br)c([O-])c(OC)c2)C(=O)N1c1ccccc1CC ZINC000252630132 572271289 /nfs/dbraw/zinc/27/12/89/572271289.db2.gz UVFKTWWAIZOZPL-NWEZUEQQSA-N -1 3 537.479 7.097 50 30 KKEAHM COc1cc(Br)c([O-])c(/C=C2\SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c1 ZINC000252636320 572271871 /nfs/dbraw/zinc/27/18/71/572271871.db2.gz XHCHWLIHCSFBGM-RLWKDQHPSA-N -1 3 537.479 7.206 50 30 KKEAHM O=C(CSc1nc2ccc(N=Cc3cc(Cl)ccc3[O-])cc2s1)Nc1ccc2c(c1)oc1ccccc12 ZINC000252640386 572272243 /nfs/dbraw/zinc/27/22/43/572272243.db2.gz YSRHQZKTSOLZAU-UHFFFAOYSA-N -1 3 544.057 8.036 50 30 KKEAHM CCOc1cc(/C=C2/SC(=Nc3ccccc3CC)N(c3ccccc3CC)C2=O)cc(Cl)c1[O-] ZINC000252642074 572272464 /nfs/dbraw/zinc/27/24/64/572272464.db2.gz ZJQGZMBLVIETRC-HSAHHWRSSA-N -1 3 507.055 7.378 50 30 KKEAHM COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000000666756 551517517 /nfs/dbraw/zinc/51/75/17/551517517.db2.gz WRUQTMPHGWJEAS-XMMPIXPASA-N -1 3 512.002 5.410 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000000672583 551519760 /nfs/dbraw/zinc/51/97/60/551519760.db2.gz STGHRSSSERIWNS-HPGBDJQBSA-N -1 3 565.464 6.550 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000000708168 551532094 /nfs/dbraw/zinc/53/20/94/551532094.db2.gz ZZISXLNUWTZCRV-UZTOHYMASA-N -1 3 584.507 6.123 50 30 KKEAHM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000001067218 551602123 /nfs/dbraw/zinc/60/21/23/551602123.db2.gz DPISGKOOOJLHHC-RKOGDMNLSA-N -1 3 506.986 6.051 50 30 KKEAHM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000001067223 551602183 /nfs/dbraw/zinc/60/21/83/551602183.db2.gz DPISGKOOOJLHHC-OQRWROFFSA-N -1 3 506.986 6.051 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OCC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001076927 551604371 /nfs/dbraw/zinc/60/43/71/551604371.db2.gz MWWFNOPWSLPRTG-YRVHBCJASA-N -1 3 579.491 6.940 50 30 KKEAHM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001082748 551606284 /nfs/dbraw/zinc/60/62/84/551606284.db2.gz AYQMENXVDLFJKG-JWIGPWBQSA-N -1 3 551.437 6.160 50 30 biogenic,in-vitro KKEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000001201744 551623577 /nfs/dbraw/zinc/62/35/77/551623577.db2.gz IGNYOIWVTNDFDY-FYSMJZIKSA-N -1 3 542.426 5.097 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000001450576 551675610 /nfs/dbraw/zinc/67/56/10/551675610.db2.gz KTHMMLXWKPGSDP-DEOSSOPVSA-N -1 3 500.576 5.659 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000001451427 551675979 /nfs/dbraw/zinc/67/59/79/551675979.db2.gz FLPKYQQEWGMLNH-XMMPIXPASA-N -1 3 530.602 5.667 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000001451412 551676044 /nfs/dbraw/zinc/67/60/44/551676044.db2.gz MRYWHYXUMWLBHH-SANMLTNESA-N -1 3 544.629 6.058 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001480645 551681493 /nfs/dbraw/zinc/68/14/93/551681493.db2.gz SIJJJBUKUMOQFL-VWLOTQADSA-N -1 3 560.628 5.730 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000001482269 551682607 /nfs/dbraw/zinc/68/26/07/551682607.db2.gz MKOOTMCTRVMNFY-VWLOTQADSA-N -1 3 530.602 5.804 50 30 KKEAHM O=C(N=C(Nc1cccc2ccccc21)Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[n-]1)c1ccccc1 ZINC000001854785 551716180 /nfs/dbraw/zinc/71/61/80/551716180.db2.gz VGZQFUJZCHFQPN-UHFFFAOYSA-N -1 3 540.048 6.589 50 30 KKEAHM Cc1cc(-c2ccc(/N=C/c3c(O)ccc4ccccc34)c(C)c2)ccc1/N=C/c1c([O-])ccc2ccccc12 ZINC000002053426 551739166 /nfs/dbraw/zinc/73/91/66/551739166.db2.gz KEYZZKYBKUHHMQ-DITNJDIQSA-N -1 3 520.632 9.189 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)[N-]c4sc5c(c4C#N)CCCCC5)c3n2)cc1 ZINC000002082357 551752449 /nfs/dbraw/zinc/75/24/49/551752449.db2.gz LWZXDQHETXUNFC-UHFFFAOYSA-N -1 3 511.529 5.878 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CC[C@H](C(C)(C)C)C5)cc3n2)cc1 ZINC000002084445 551754213 /nfs/dbraw/zinc/75/42/13/551754213.db2.gz YRTVZWNVFLBIEQ-INIZCTEOSA-N -1 3 553.610 6.760 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1nn3c(c1Cl)N[C@H](c1ccccc1)C[C@@H]3C(F)(F)F)CCCCC2 ZINC000002088444 551758086 /nfs/dbraw/zinc/75/80/86/551758086.db2.gz KIGFTAGJKTXBQX-FUHWJXTLSA-N -1 3 519.980 6.651 50 30 KKEAHM Cc1c(C(=O)OC(C)C)sc([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C(=O)OC(C)C ZINC000002098112 551762078 /nfs/dbraw/zinc/76/20/78/551762078.db2.gz BNTWQJMJRVRJKA-UHFFFAOYSA-N -1 3 531.393 5.594 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C/c3cc(I)ccc3[O-])cc2s1)Nc1ccc(F)cc1 ZINC000002188085 551788144 /nfs/dbraw/zinc/78/81/44/551788144.db2.gz OFNOAUZMZWYZET-OPEKNORGSA-N -1 3 563.417 6.227 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(I)c1[O-] ZINC000002188088 551788149 /nfs/dbraw/zinc/78/81/49/551788149.db2.gz LCSWXTXTCFHNLI-VWLOTQADSA-N -1 3 539.413 6.858 50 30 KKEAHM C=CCOc1ccc(Br)cc1[C@@H]1Nc2ccccc2C(=O)N1[N-]C(=O)c1ccccc1OCC ZINC000002745595 552173382 /nfs/dbraw/zinc/17/33/82/552173382.db2.gz FWSPOLMEHJYCCL-XMMPIXPASA-N -1 3 522.399 5.324 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002771913 552184946 /nfs/dbraw/zinc/18/49/46/552184946.db2.gz WMLBLQLKRWQXID-NSYGIPOTSA-N -1 3 590.898 5.758 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000002784281 552189502 /nfs/dbraw/zinc/18/95/02/552189502.db2.gz MFDPSUATWPIBIO-WXTAPIANSA-N -1 3 526.029 5.768 50 30 KKEAHM C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cc(Br)ccc1[O-] ZINC000002852687 552201384 /nfs/dbraw/zinc/20/13/84/552201384.db2.gz YKKQMHPHYIXQDY-UHFFFAOYSA-N -1 3 547.784 6.002 50 30 KKEAHM C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)nnc1-c1ccccc1[O-] ZINC000002853103 552201740 /nfs/dbraw/zinc/20/17/40/552201740.db2.gz SRUUNQIYUAZSAZ-UHFFFAOYSA-N -1 3 559.717 5.438 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)c1[O-] ZINC000003113591 552289870 /nfs/dbraw/zinc/28/98/70/552289870.db2.gz AZNMGXDWWXOOKK-NSKAYECMSA-N -1 3 550.634 7.446 50 30 KKEAHM [O-]c1ccc(I)cc1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 ZINC000003113748 552290112 /nfs/dbraw/zinc/29/01/12/552290112.db2.gz AYUWYNJTVYXHFV-YSURURNPSA-N -1 3 509.130 6.862 50 30 KKEAHM Cc1ccc(S(=O)(=O)[N-][C@]2(Nc3ccc(C)c(C)c3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1 ZINC000003123209 552291055 /nfs/dbraw/zinc/29/10/55/552291055.db2.gz HWOOIYDEYJJGFP-HXUWFJFHSA-N -1 3 591.171 6.318 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CC[C@H](C)C5)cc3n2)cc1OC ZINC000003629445 552396375 /nfs/dbraw/zinc/39/63/75/552396375.db2.gz IGGSYVAGSDWVPC-ZDUSSCGKSA-N -1 3 541.555 5.743 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C/c3cc(I)ccc3[O-])cc2s1)Nc1ccccc1 ZINC000003663998 552408280 /nfs/dbraw/zinc/40/82/80/552408280.db2.gz ODIBLFTWLBIPSQ-WYMPLXKRSA-N -1 3 545.427 6.088 50 30 KKEAHM Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1[O-] ZINC000003860914 552420873 /nfs/dbraw/zinc/42/08/73/552420873.db2.gz ABIUHPWEYMSGSR-UHFFFAOYSA-N -1 3 540.229 5.250 50 30 in-vitro KKEAHM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000004065534 552432399 /nfs/dbraw/zinc/43/23/99/552432399.db2.gz IZHBWZBKHCKFGO-BZQUYTCOSA-N -1 3 525.830 6.796 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000004067247 552432612 /nfs/dbraw/zinc/43/26/12/552432612.db2.gz LQJYTRZVKSKKGJ-VWLOTQADSA-N -1 3 554.481 5.943 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000004067508 552432959 /nfs/dbraw/zinc/43/29/59/552432959.db2.gz QFFUMWYJDFGFQK-IQMFZBJNSA-N -1 3 546.845 5.741 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000004067815 552433013 /nfs/dbraw/zinc/43/30/13/552433013.db2.gz RKNJSWMVVBCSJN-BVZFJXPGSA-N -1 3 556.453 5.105 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000004067817 552433170 /nfs/dbraw/zinc/43/31/70/552433170.db2.gz RKNJSWMVVBCSJN-CJAUYULYSA-N -1 3 556.453 5.105 50 30 biogenic,in-vitro KKEAHM CC(C)(C)c1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000004641154 552470011 /nfs/dbraw/zinc/47/00/11/552470011.db2.gz KQALCLSTZOMBTH-HSZRJFAPSA-N -1 3 503.023 7.030 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000006195735 552568012 /nfs/dbraw/zinc/56/80/12/552568012.db2.gz BMSXFXKTOUAKSG-QFIPXVFZSA-N -1 3 518.448 5.643 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006460374 552590206 /nfs/dbraw/zinc/59/02/06/552590206.db2.gz DHZIDYRXXMNOBR-PZVJUEDKSA-N -1 3 552.324 5.382 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])C=Cc1ccccc1 ZINC000006460374 552590208 /nfs/dbraw/zinc/59/02/08/552590208.db2.gz DHZIDYRXXMNOBR-PZVJUEDKSA-N -1 3 552.324 5.382 50 30 KKEAHM COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)ccc1[O-] ZINC000008387287 552993691 /nfs/dbraw/zinc/99/36/91/552993691.db2.gz JOIKYZOYTBJLAT-KPGMTVGESA-N -1 3 548.426 7.361 50 30 KKEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000008433361 553028789 /nfs/dbraw/zinc/02/87/89/553028789.db2.gz RVQDZCVNAXEABN-RUZDIDTESA-N -1 3 560.672 6.408 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000008440119 553036742 /nfs/dbraw/zinc/03/67/42/553036742.db2.gz SEDHYIFVHXUKLC-CRICUBBOSA-N -1 3 590.898 5.758 50 30 biogenic,in-vitro KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(Br)c2)cc1C ZINC000008441053 553039231 /nfs/dbraw/zinc/03/92/31/553039231.db2.gz OPTCLZWHRPTWDW-QHCPKHFHSA-N -1 3 549.446 6.467 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000008441193 553039736 /nfs/dbraw/zinc/03/97/36/553039736.db2.gz ADIBHJVBAUYSKS-QHCPKHFHSA-N -1 3 500.576 6.307 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@H]3c3cccc(Oc4ccccc4)c3)nc2c(C)c1 ZINC000008441699 553041830 /nfs/dbraw/zinc/04/18/30/553041830.db2.gz KAJBSQFTYJWIMR-SSEXGKCCSA-N -1 3 572.642 8.235 50 30 KKEAHM C[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@@H](c3cccs3)C[C@H]4C(F)(F)F)sc2C1 ZINC000008444535 553050616 /nfs/dbraw/zinc/05/06/16/553050616.db2.gz XUHHBDMKAPSNPI-WNMQOVRZSA-N -1 3 526.009 6.569 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NCc2ccc(OC)c(OC)c2)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008702677 553125743 /nfs/dbraw/zinc/12/57/43/553125743.db2.gz PIAWZKDHXPIIDX-OVVQPSECSA-N -1 3 522.610 5.393 50 30 KKEAHM CCCCCCOc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C(=O)OC)cc2)c1 ZINC000008846523 553166241 /nfs/dbraw/zinc/16/62/41/553166241.db2.gz ZTPYXHMSKICKHL-MHZLTWQESA-N -1 3 513.590 6.215 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008894058 553177510 /nfs/dbraw/zinc/17/75/10/553177510.db2.gz UBEWZONMWZKHEN-HSZRJFAPSA-N -1 3 515.547 5.613 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008894164 553177577 /nfs/dbraw/zinc/17/75/77/553177577.db2.gz XFMSGMNWDGLOQM-VWLOTQADSA-N -1 3 517.050 7.418 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008974032 553195736 /nfs/dbraw/zinc/19/57/36/553195736.db2.gz IVFVURYYCMLERU-XMMPIXPASA-N -1 3 519.022 6.748 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000008980496 553195974 /nfs/dbraw/zinc/19/59/74/553195974.db2.gz MBZNBVPJSMBLCD-DEOSSOPVSA-N -1 3 500.576 5.795 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000009008368 553198819 /nfs/dbraw/zinc/19/88/19/553198819.db2.gz BXKFLBSWURFIJO-QHCPKHFHSA-N -1 3 508.596 5.349 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000009010198 553199640 /nfs/dbraw/zinc/19/96/40/553199640.db2.gz BDIROGJSONMMGD-HFJWLAOPSA-N -1 3 526.029 5.766 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000009041934 553202419 /nfs/dbraw/zinc/20/24/19/553202419.db2.gz AQEGTNHDCMRSMR-XMMPIXPASA-N -1 3 500.576 5.877 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009043567 553202897 /nfs/dbraw/zinc/20/28/97/553202897.db2.gz GRLWEANXIXANGQ-XMMPIXPASA-N -1 3 500.576 5.795 50 30 KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccc(Cl)cc2)Nc2ccc(OCCc3ccccc3)cc2)n1 ZINC000009057625 553204630 /nfs/dbraw/zinc/20/46/30/553204630.db2.gz WEDUFRCGGHKLOK-UHFFFAOYSA-N -1 3 515.017 6.480 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000009110981 553210115 /nfs/dbraw/zinc/21/01/15/553210115.db2.gz STZHJULUEGBVJZ-JCYPVTIPSA-N -1 3 509.480 5.905 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000009110981 553210118 /nfs/dbraw/zinc/21/01/18/553210118.db2.gz STZHJULUEGBVJZ-JCYPVTIPSA-N -1 3 509.480 5.905 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009123726 553212573 /nfs/dbraw/zinc/21/25/73/553212573.db2.gz GNSNIWHKHPFHOB-QHCPKHFHSA-N -1 3 514.559 5.183 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009123717 553212596 /nfs/dbraw/zinc/21/25/96/553212596.db2.gz OXQMLXXWPYDWRM-XMMPIXPASA-N -1 3 517.050 7.339 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(O)cc3)nc2c(C)c1 ZINC000009124463 553212918 /nfs/dbraw/zinc/21/29/18/553212918.db2.gz CQGJLYZALSCQQT-LMKMVOKYSA-N -1 3 512.587 5.725 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000009240974 553226386 /nfs/dbraw/zinc/22/63/86/553226386.db2.gz ZMBPYPWCLSWGER-VWLOTQADSA-N -1 3 500.595 6.959 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000009240974 553226388 /nfs/dbraw/zinc/22/63/88/553226388.db2.gz ZMBPYPWCLSWGER-VWLOTQADSA-N -1 3 500.595 6.959 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009271048 553230392 /nfs/dbraw/zinc/23/03/92/553230392.db2.gz UGFLKIPJLLOYOF-DEOSSOPVSA-N -1 3 500.595 6.824 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009271605 553231003 /nfs/dbraw/zinc/23/10/03/553231003.db2.gz WXKSVKWPYOLADP-XMMPIXPASA-N -1 3 500.576 5.795 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000009271431 553231048 /nfs/dbraw/zinc/23/10/48/553231048.db2.gz OAFLIYGXGYAEJQ-DEOSSOPVSA-N -1 3 516.575 5.495 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000009301999 553236154 /nfs/dbraw/zinc/23/61/54/553236154.db2.gz APMGVAISEQQVLA-XMMPIXPASA-N -1 3 516.575 5.495 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009328538 553242043 /nfs/dbraw/zinc/24/20/43/553242043.db2.gz XIULONGUYYJSNQ-SGANQWHYSA-N -1 3 514.578 6.104 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000009356590 553246567 /nfs/dbraw/zinc/24/65/67/553246567.db2.gz GKIQEMGNPCDLAW-LMKMVOKYSA-N -1 3 512.587 5.725 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000009356590 553246569 /nfs/dbraw/zinc/24/65/69/553246569.db2.gz GKIQEMGNPCDLAW-LMKMVOKYSA-N -1 3 512.587 5.725 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(F)cc3)sc2c1 ZINC000009358010 553247219 /nfs/dbraw/zinc/24/72/19/553247219.db2.gz ZLMADZVKLURLTD-MYYSRTQBSA-N -1 3 500.551 5.850 50 30 KKEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009358897 553247770 /nfs/dbraw/zinc/24/77/70/553247770.db2.gz HXNHKWPZMVCTRT-IZHWHUGBSA-N -1 3 500.551 5.850 50 30 KKEAHM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009370662 553250176 /nfs/dbraw/zinc/25/01/76/553250176.db2.gz QQISIUOJKGJHGM-NOTUDOMSSA-N -1 3 504.380 6.030 50 30 KKEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009370662 553250178 /nfs/dbraw/zinc/25/01/78/553250178.db2.gz QQISIUOJKGJHGM-NOTUDOMSSA-N -1 3 504.380 6.030 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Cl)c3)sc2c1 ZINC000009412446 553257639 /nfs/dbraw/zinc/25/76/39/553257639.db2.gz GBNOKNXWHVKBOG-MYYSRTQBSA-N -1 3 517.006 6.364 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2OC)cc1C ZINC000009477415 553272510 /nfs/dbraw/zinc/27/25/10/553272510.db2.gz SMNCKCJOJDFMFB-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4ccccc4[nH]3)c2)c1[O-] ZINC000009892040 553314556 /nfs/dbraw/zinc/31/45/56/553314556.db2.gz NWVCFGQAJPONKO-BRJLIKDPSA-N -1 3 515.205 6.610 50 30 KKEAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NN=C3c4cc(C(C)C)ccc4NC3=O)c([N+](=O)[O-])c2)c(C)c1 ZINC000012659402 553411376 /nfs/dbraw/zinc/41/13/76/553411376.db2.gz WISDFGRFNYHVHW-UHFFFAOYSA-N -1 3 507.572 5.554 50 30 KKEAHM Cc1ccc(NS(=O)(=O)c2ccc([N-]N=C3c4cc(C(C)C)ccc4NC3=O)c([N+](=O)[O-])c2)c(C)c1 ZINC000012659402 553411379 /nfs/dbraw/zinc/41/13/79/553411379.db2.gz WISDFGRFNYHVHW-UHFFFAOYSA-N -1 3 507.572 5.554 50 30 KKEAHM CCOC(=O)c1sc([N-]C(=O)c2sc3nc(-c4ccc5c(c4)OCCO5)cc(C(F)(F)F)c3c2N)c(C#N)c1C ZINC000012860128 553422748 /nfs/dbraw/zinc/42/27/48/553422748.db2.gz VOBYIIGIJZXSIT-UHFFFAOYSA-N -1 3 588.589 6.006 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000013571180 553473934 /nfs/dbraw/zinc/47/39/34/553473934.db2.gz TZKSZYFKPIVQJL-SANMLTNESA-N -1 3 512.631 6.828 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000013571180 553473935 /nfs/dbraw/zinc/47/39/35/553473935.db2.gz TZKSZYFKPIVQJL-SANMLTNESA-N -1 3 512.631 6.828 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000016805777 553583077 /nfs/dbraw/zinc/58/30/77/553583077.db2.gz SBOVVNWALVCZKW-HHHXNRCGSA-N -1 3 526.658 7.265 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000016805777 553583079 /nfs/dbraw/zinc/58/30/79/553583079.db2.gz SBOVVNWALVCZKW-HHHXNRCGSA-N -1 3 526.658 7.265 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@H]2c1ccc(OC(F)(F)F)cc1 ZINC000018200297 553609974 /nfs/dbraw/zinc/60/99/74/553609974.db2.gz QFHGQZMFDSGCSI-KSFYIVLOSA-N -1 3 507.468 5.615 50 30 KKEAHM COc1cc(/C=C2/S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)cc(Br)c1[O-] ZINC000020417665 553647688 /nfs/dbraw/zinc/64/76/88/553647688.db2.gz SDMJLFCCANDCLS-SRVANGTOSA-N -1 3 509.425 6.589 50 30 KKEAHM CCOC(=O)[C@]([O-])(c1ccc(NC(NC(=O)c2ccccc2OCC)(C(F)(F)F)C(F)(F)F)c(C)c1)C(F)(F)F ZINC000095725697 553710647 /nfs/dbraw/zinc/71/06/47/553710647.db2.gz BRDKMYDVRQVFJR-HXUWFJFHSA-N -1 3 590.439 5.370 50 30 KKEAHM COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000097939599 553759747 /nfs/dbraw/zinc/75/97/47/553759747.db2.gz NVAYIMNXZLAEQS-GYERCMHNSA-N -1 3 598.490 5.256 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2cc(Cl)c([O-])c(OC)c2)cc1OC ZINC000097939874 553762149 /nfs/dbraw/zinc/76/21/49/553762149.db2.gz JYBMJDQRLZYXQR-KEEVHDRGSA-N -1 3 589.088 6.380 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C([O-])=C(c3nc4ccccc4s3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000024193152 553790360 /nfs/dbraw/zinc/79/03/60/553790360.db2.gz HFHFEXQMRSAXQZ-FQEVSTJZSA-N -1 3 519.604 5.470 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000097952171 553813406 /nfs/dbraw/zinc/81/34/06/553813406.db2.gz YIRMKWVPBHOQNA-XMMPIXPASA-N -1 3 546.601 5.422 50 30 KKEAHM CCCCCCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000097952155 553813460 /nfs/dbraw/zinc/81/34/60/553813460.db2.gz HNYGVFNSMCPWFM-NHKHRBQYSA-N -1 3 543.620 6.385 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000097952207 553813796 /nfs/dbraw/zinc/81/37/96/553813796.db2.gz SZWFLTWEDIAWDR-HSZRJFAPSA-N -1 3 549.446 6.467 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(OCC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000097952250 553814076 /nfs/dbraw/zinc/81/40/76/553814076.db2.gz XXUJPEIJDDMEMV-HHHXNRCGSA-N -1 3 542.657 6.829 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000097952242 553814254 /nfs/dbraw/zinc/81/42/54/553814254.db2.gz ZSSKGIZWIMYICR-HHHXNRCGSA-N -1 3 540.685 7.311 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000097952242 553814255 /nfs/dbraw/zinc/81/42/55/553814255.db2.gz ZSSKGIZWIMYICR-HHHXNRCGSA-N -1 3 540.685 7.311 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097952294 553814853 /nfs/dbraw/zinc/81/48/53/553814853.db2.gz IYAFGAPWDXNDIN-SANMLTNESA-N -1 3 542.657 6.702 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(OC)c(C)c4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097952294 553814855 /nfs/dbraw/zinc/81/48/55/553814855.db2.gz IYAFGAPWDXNDIN-SANMLTNESA-N -1 3 542.657 6.702 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(Br)cc3)sc2c1 ZINC000097952439 553815726 /nfs/dbraw/zinc/81/57/26/553815726.db2.gz MMDZDWBKJUYCEM-HSZRJFAPSA-N -1 3 533.447 6.713 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC(C)C)cc2)cc1C ZINC000097952540 553816688 /nfs/dbraw/zinc/81/66/88/553816688.db2.gz ZTQPLFQBUGFORM-AREMUKBSSA-N -1 3 528.630 6.492 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097953923 553820048 /nfs/dbraw/zinc/82/00/48/553820048.db2.gz FYMFLEJAWRQLQU-SANMLTNESA-N -1 3 540.597 5.724 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C([O-])=C(c3nc4ccccc4s3)[C@@H]2c2ccc(CC)cc2)nc1C ZINC000027021733 553824350 /nfs/dbraw/zinc/82/43/50/553824350.db2.gz XBJNUXSVADILKC-NRFANRHFSA-N -1 3 517.632 6.024 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097955027 553827445 /nfs/dbraw/zinc/82/74/45/553827445.db2.gz XJDOTSBAOJHQKT-DNOBIOAJSA-N -1 3 540.641 6.418 50 30 KKEAHM CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097955027 553827448 /nfs/dbraw/zinc/82/74/48/553827448.db2.gz XJDOTSBAOJHQKT-DNOBIOAJSA-N -1 3 540.641 6.418 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000097955051 553827850 /nfs/dbraw/zinc/82/78/50/553827850.db2.gz MEOFQBLSASCEKX-WHLCRQNOSA-N -1 3 538.669 7.143 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000097955051 553827855 /nfs/dbraw/zinc/82/78/55/553827855.db2.gz MEOFQBLSASCEKX-WHLCRQNOSA-N -1 3 538.669 7.143 50 30 KKEAHM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000097955112 553828699 /nfs/dbraw/zinc/82/86/99/553828699.db2.gz IZJZSYDKKSZKQN-AKJBCIBTSA-N -1 3 542.632 6.839 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097955162 553829385 /nfs/dbraw/zinc/82/93/85/553829385.db2.gz DBJNMHIIWNKVFE-WGDIFIGCSA-N -1 3 526.614 6.028 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097955162 553829387 /nfs/dbraw/zinc/82/93/87/553829387.db2.gz DBJNMHIIWNKVFE-WGDIFIGCSA-N -1 3 526.614 6.028 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000097955199 553829825 /nfs/dbraw/zinc/82/98/25/553829825.db2.gz HLWCUSDINRGWJD-VOIUYBSRSA-N -1 3 546.645 5.858 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000097955219 553829863 /nfs/dbraw/zinc/82/98/63/553829863.db2.gz VHGSHLRJPVXKPD-QUGAMOGWSA-N -1 3 526.614 6.110 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1 ZINC000097955231 553830346 /nfs/dbraw/zinc/83/03/46/553830346.db2.gz REEXOHVOGRQKHE-VTLMBFNKSA-N -1 3 648.737 7.389 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000097955598 553831542 /nfs/dbraw/zinc/83/15/42/553831542.db2.gz YHQCXNUCMDSAAQ-MYYSRTQBSA-N -1 3 527.558 5.619 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097955605 553832016 /nfs/dbraw/zinc/83/20/16/553832016.db2.gz HINZALNEPYMKJS-AKJBCIBTSA-N -1 3 542.613 5.810 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc([N+](=O)[O-])cc3)nc2c(C)c1 ZINC000097955655 553832467 /nfs/dbraw/zinc/83/24/67/553832467.db2.gz NHZNUWPSSODBAE-CPJLOUKISA-N -1 3 541.585 5.928 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000097955711 553833259 /nfs/dbraw/zinc/83/32/59/553833259.db2.gz VZHSGBIUCMPMSO-DXPJPUQTSA-N -1 3 542.613 5.815 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(CC)cc3)sc2c1 ZINC000097955760 553833582 /nfs/dbraw/zinc/83/35/82/553833582.db2.gz BJMZJEDYOKHQIT-CBZJRKILSA-N -1 3 540.641 6.364 50 30 KKEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000097955755 553833636 /nfs/dbraw/zinc/83/36/36/553833636.db2.gz LCJYVBRZRSVTIK-QMTYFTJSSA-N -1 3 528.605 6.665 50 30 KKEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000097955754 553833642 /nfs/dbraw/zinc/83/36/42/553833642.db2.gz LCJYVBRZRSVTIK-YHAMSUFESA-N -1 3 528.605 6.665 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097955852 553834593 /nfs/dbraw/zinc/83/45/93/553834593.db2.gz BSHIIZCSTUITQC-MQNRADLISA-N -1 3 528.586 5.420 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097955874 553834852 /nfs/dbraw/zinc/83/48/52/553834852.db2.gz HFXHBJCRGQIUGD-QMTYFTJSSA-N -1 3 542.613 5.810 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097956801 553841799 /nfs/dbraw/zinc/84/17/99/553841799.db2.gz IJTJQAQMUAZECX-JOCHJYFZSA-N -1 3 534.634 5.636 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097956847 553842616 /nfs/dbraw/zinc/84/26/16/553842616.db2.gz SPAOKHAKLBCRAE-QHCPKHFHSA-N -1 3 548.661 6.026 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097967282 553916148 /nfs/dbraw/zinc/91/61/48/553916148.db2.gz VTOLIRNNZYXPDB-RBSBEOHCSA-N -1 3 598.677 6.375 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000097967320 553916737 /nfs/dbraw/zinc/91/67/37/553916737.db2.gz XPRNTVKAFJGEPL-PMERELPUSA-N -1 3 614.720 6.901 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097967314 553916811 /nfs/dbraw/zinc/91/68/11/553916811.db2.gz CHMVSBHKVCKRGA-JCOAXYOVSA-N -1 3 612.748 7.597 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000097967369 553917595 /nfs/dbraw/zinc/91/75/95/553917595.db2.gz QFHNBBZYPQCLJL-RUZDIDTESA-N -1 3 576.627 5.431 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097967367 553917655 /nfs/dbraw/zinc/91/76/55/553917655.db2.gz OLYIFRFKODBTJX-LBEKAKSKSA-N -1 3 600.693 6.599 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097967373 553917771 /nfs/dbraw/zinc/91/77/71/553917771.db2.gz QZGMFLBIMAGHDE-UULLZXFKSA-N -1 3 586.666 6.209 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccc(OCCC(C)C)c2)nc1C ZINC000097967395 553918038 /nfs/dbraw/zinc/91/80/38/553918038.db2.gz KHWWPQWROSHUGV-QUGAMOGWSA-N -1 3 560.672 6.185 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(OCCC(C)C)c2)nc1C ZINC000097967394 553918113 /nfs/dbraw/zinc/91/81/13/553918113.db2.gz KHWWPQWROSHUGV-WGDIFIGCSA-N -1 3 560.672 6.185 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967429 553918539 /nfs/dbraw/zinc/91/85/39/553918539.db2.gz XMNJAQNYXCVJIG-MHZLTWQESA-N -1 3 554.624 6.032 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000097967634 553921023 /nfs/dbraw/zinc/92/10/23/553921023.db2.gz XFXBPYNQAKCALO-WJOKGBTCSA-N -1 3 628.747 7.291 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000097967675 553921742 /nfs/dbraw/zinc/92/17/42/553921742.db2.gz DYPMEWPQOCKMHI-GEFUHLBYSA-N -1 3 604.684 7.594 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000097967677 553921976 /nfs/dbraw/zinc/92/19/76/553921976.db2.gz DYPMEWPQOCKMHI-QJWGWKRISA-N -1 3 604.684 7.594 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097967746 553922695 /nfs/dbraw/zinc/92/26/95/553922695.db2.gz CUMUMGYDMBJQRI-VKGTZQKMSA-N -1 3 554.668 6.890 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097969144 553936875 /nfs/dbraw/zinc/93/68/75/553936875.db2.gz YTHUMWWYMOGPCI-CBZJRKILSA-N -1 3 556.640 6.200 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097969145 553937055 /nfs/dbraw/zinc/93/70/55/553937055.db2.gz YTHUMWWYMOGPCI-SOKVYYICSA-N -1 3 556.640 6.200 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000097969216 553938189 /nfs/dbraw/zinc/93/81/89/553938189.db2.gz PCPYJZJBKHZVQZ-GFJKYASSSA-N -1 3 618.711 7.380 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097969371 553940209 /nfs/dbraw/zinc/94/02/09/553940209.db2.gz VABLZELVRQNSCG-GDJIYFAZSA-N -1 3 552.652 6.584 50 30 KKEAHM C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097969371 553940211 /nfs/dbraw/zinc/94/02/11/553940211.db2.gz VABLZELVRQNSCG-GDJIYFAZSA-N -1 3 552.652 6.584 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097969663 553943527 /nfs/dbraw/zinc/94/35/27/553943527.db2.gz SDXDZPKDVSRHBZ-SANMLTNESA-N -1 3 556.640 6.157 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000097969726 553944178 /nfs/dbraw/zinc/94/41/78/553944178.db2.gz UWMVUGWZDZLXJR-JGCGQSQUSA-N -1 3 634.710 7.137 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000097969761 553944672 /nfs/dbraw/zinc/94/46/72/553944672.db2.gz YVYAOIAJNXIAIN-ACSYHNTCSA-N -1 3 568.695 7.136 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097969980 553947716 /nfs/dbraw/zinc/94/77/16/553947716.db2.gz BBOKVUNJXFWJAH-QTEAWJPNSA-N -1 3 614.720 6.989 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)nc2c(C)c1 ZINC000097970000 553948141 /nfs/dbraw/zinc/94/81/41/553948141.db2.gz PBSJQHLTLPOXDS-ICACTRECSA-N -1 3 602.712 7.598 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1 ZINC000097969993 553948180 /nfs/dbraw/zinc/94/81/80/553948180.db2.gz ARUVKLHDGYVQME-GFJKYASSSA-N -1 3 642.774 7.625 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097970072 553948957 /nfs/dbraw/zinc/94/89/57/553948957.db2.gz ANSKROOFOOKZOM-SLQAJWMNSA-N -1 3 584.694 6.980 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2ccc(I)cc2)cc1OC ZINC000097970174 553950352 /nfs/dbraw/zinc/95/03/52/553950352.db2.gz MWZXVQUNXAKKIH-MIDBOFFGSA-N -1 3 567.379 5.491 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccc(I)cc2)cc1OC ZINC000097970174 553950353 /nfs/dbraw/zinc/95/03/53/553950353.db2.gz MWZXVQUNXAKKIH-MIDBOFFGSA-N -1 3 567.379 5.491 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000097970221 553951094 /nfs/dbraw/zinc/95/10/94/553951094.db2.gz BYRZQMYNSNSTJW-SLQAJWMNSA-N -1 3 584.694 6.836 50 30 KKEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc1 ZINC000097970233 553951325 /nfs/dbraw/zinc/95/13/25/553951325.db2.gz DONRJXXMKFYYOL-BGOLNKOXSA-N -1 3 633.795 8.213 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000097970338 553952988 /nfs/dbraw/zinc/95/29/88/553952988.db2.gz QZVFJGIRBUQFFQ-WRHNGFHOSA-N -1 3 554.668 6.925 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000033358438 553955668 /nfs/dbraw/zinc/95/56/68/553955668.db2.gz ROBLFUDGKWWUMO-PPHZAIPVSA-N -1 3 616.574 6.220 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970592 553956237 /nfs/dbraw/zinc/95/62/37/553956237.db2.gz LKRAGZFDSDNDEA-JCOAXYOVSA-N -1 3 612.748 7.597 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970595 553956241 /nfs/dbraw/zinc/95/62/41/553956241.db2.gz LKRAGZFDSDNDEA-UKPGIYTDSA-N -1 3 612.748 7.597 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000097970672 553957049 /nfs/dbraw/zinc/95/70/49/553957049.db2.gz VKINNUVWUPTWEM-DHYKOVJISA-N -1 3 632.738 7.607 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCCC(C)C ZINC000097970728 553958018 /nfs/dbraw/zinc/95/80/18/553958018.db2.gz QVRWSTINTZPUET-PLTNMMHCSA-N -1 3 628.747 7.235 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000098047988 554158335 /nfs/dbraw/zinc/15/83/35/554158335.db2.gz WJVDFKQPGOFNKY-OYLFLEFRSA-N -1 3 530.602 5.325 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3cc4c(c(C)c3)O[C@@H](C)C4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000098048019 554158921 /nfs/dbraw/zinc/15/89/21/554158921.db2.gz PZIYUYFIQCJPPT-ICACTRECSA-N -1 3 632.738 7.607 50 30 KKEAHM COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000098050151 554172623 /nfs/dbraw/zinc/17/26/23/554172623.db2.gz GWZIUTNHKDLYIB-XBBWARJSSA-N -1 3 526.430 7.384 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C\c3cc(Cl)ccc3[O-])cc2s1)Nc1ccc2c(c1)oc1ccccc12 ZINC000100056744 554196533 /nfs/dbraw/zinc/19/65/33/554196533.db2.gz YSRHQZKTSOLZAU-CPDSRJINSA-N -1 3 544.057 8.036 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000100076401 554204471 /nfs/dbraw/zinc/20/44/71/554204471.db2.gz BOSCIYXSYUMTRP-QYBDOPJKSA-N -1 3 570.480 5.875 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000100076627 554204524 /nfs/dbraw/zinc/20/45/24/554204524.db2.gz CIZHBHLDOQFAAS-AVRWGWEMSA-N -1 3 540.454 5.868 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000100079616 554206071 /nfs/dbraw/zinc/20/60/71/554206071.db2.gz AZFAUORCPLFXHF-WINIVTDRSA-N -1 3 566.492 6.401 50 30 biogenic,in-vitro KKEAHM CC1(C)CC2=C(C(=O)C1)[C@]([N-]S(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2c1ccc(Cl)c(Cl)c1 ZINC000100230050 554255696 /nfs/dbraw/zinc/25/56/96/554255696.db2.gz ZDLLCKVMXQWJKT-JOCHJYFZSA-N -1 3 547.382 5.263 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2ccc(I)cc2)cc1OC ZINC000100302883 554291928 /nfs/dbraw/zinc/29/19/28/554291928.db2.gz MSUDICAHFRGZSR-RARRKCLYSA-N -1 3 567.379 5.491 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccc(I)cc2)cc1OC ZINC000100302883 554291930 /nfs/dbraw/zinc/29/19/30/554291930.db2.gz MSUDICAHFRGZSR-RARRKCLYSA-N -1 3 567.379 5.491 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(Br)c2)cc1 ZINC000053290120 554331276 /nfs/dbraw/zinc/33/12/76/554331276.db2.gz VHKCEKPJQVWBGW-QHCPKHFHSA-N -1 3 549.446 6.467 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000053292009 554332344 /nfs/dbraw/zinc/33/23/44/554332344.db2.gz JWWFPGWIWROWTQ-AREMUKBSSA-N -1 3 542.657 6.784 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000053292118 554332362 /nfs/dbraw/zinc/33/23/62/554332362.db2.gz XUWNUVHMNCPFGH-MHZLTWQESA-N -1 3 572.639 5.875 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(Br)c2)cc1 ZINC000053292185 554332396 /nfs/dbraw/zinc/33/23/96/554332396.db2.gz YTAGSVRILBNVHR-QFIPXVFZSA-N -1 3 519.420 6.459 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000053307021 554334828 /nfs/dbraw/zinc/33/48/28/554334828.db2.gz ZWCUKDWTKZHKFP-SANMLTNESA-N -1 3 558.612 5.566 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053319375 554337463 /nfs/dbraw/zinc/33/74/63/554337463.db2.gz JJQAFQXPJUOATQ-HHHXNRCGSA-N -1 3 540.641 6.578 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053319375 554337466 /nfs/dbraw/zinc/33/74/66/554337466.db2.gz JJQAFQXPJUOATQ-HHHXNRCGSA-N -1 3 540.641 6.578 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000053333097 554339415 /nfs/dbraw/zinc/33/94/15/554339415.db2.gz OLPMHUOXIYCYMM-ADSBAMQRSA-N -1 3 590.657 7.204 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000053333659 554339886 /nfs/dbraw/zinc/33/98/86/554339886.db2.gz GEMYNIOBWZXKIL-AREMUKBSSA-N -1 3 544.629 6.030 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053333763 554339937 /nfs/dbraw/zinc/33/99/37/554339937.db2.gz VLSDSOWSMUFISA-ACSYHNTCSA-N -1 3 568.695 7.198 50 30 KKEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000053335326 554340933 /nfs/dbraw/zinc/34/09/33/554340933.db2.gz LCJYVBRZRSVTIK-DXPJPUQTSA-N -1 3 528.605 6.665 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000053339614 554343572 /nfs/dbraw/zinc/34/35/72/554343572.db2.gz VOHFASKICQLUMV-VWLOTQADSA-N -1 3 528.586 5.558 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000053340157 554343909 /nfs/dbraw/zinc/34/39/09/554343909.db2.gz PXYVXUHYEVJBPG-SSOJOUAXSA-N -1 3 558.656 6.024 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053340240 554344324 /nfs/dbraw/zinc/34/43/24/554344324.db2.gz DPGRUJSHXFNNGL-GDLZYMKVSA-N -1 3 584.694 7.036 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000059595927 554408303 /nfs/dbraw/zinc/40/83/03/554408303.db2.gz MCWDVWIPHJOPBP-QHCPKHFHSA-N -1 3 527.415 5.169 50 30 KKEAHM CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000059620910 554414559 /nfs/dbraw/zinc/41/45/59/554414559.db2.gz VULGWCJDPOCGAQ-FGJOCGMUSA-N -1 3 568.066 5.537 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000100552360 554415041 /nfs/dbraw/zinc/41/50/41/554415041.db2.gz AUQWYBAKCDNTOD-URAOTHONSA-N -1 3 590.072 6.047 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000100552365 554415074 /nfs/dbraw/zinc/41/50/74/554415074.db2.gz AUQWYBAKCDNTOD-IIMAJNMQSA-N -1 3 590.072 6.047 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100553571 554415338 /nfs/dbraw/zinc/41/53/38/554415338.db2.gz BEIFESRXCUTSIZ-LGGPFLRQSA-N -1 3 622.943 6.964 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000100553122 554415379 /nfs/dbraw/zinc/41/53/79/554415379.db2.gz PGYQQEYWYHVHOW-QAZDYGKNSA-N -1 3 584.507 6.265 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000100559897 554417839 /nfs/dbraw/zinc/41/78/39/554417839.db2.gz BBFZLKMXJVFFLI-HMILPKGGSA-N -1 3 570.513 7.335 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000100574766 554422443 /nfs/dbraw/zinc/42/24/43/554422443.db2.gz OEKHYMITKWDPSF-WINIVTDRSA-N -1 3 566.492 6.401 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100573411 554422508 /nfs/dbraw/zinc/42/25/08/554422508.db2.gz PAYVBYUVHZEZCN-MYUZEXMDSA-N -1 3 600.937 7.054 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000100574769 554422534 /nfs/dbraw/zinc/42/25/34/554422534.db2.gz OEKHYMITKWDPSF-XHCCPWGMSA-N -1 3 566.492 6.401 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000100576029 554423625 /nfs/dbraw/zinc/42/36/25/554423625.db2.gz XUIBTJBRFNDSGY-FWUCURJTSA-N -1 3 588.100 6.600 50 30 KKEAHM COc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc(I)c1[O-] ZINC000059738353 554427637 /nfs/dbraw/zinc/42/76/37/554427637.db2.gz QHDZOUXNYRICSH-AREMUKBSSA-N -1 3 594.449 6.458 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000100593369 554429398 /nfs/dbraw/zinc/42/93/98/554429398.db2.gz UWEVPHGZEHMWST-MRDQGFSESA-N -1 3 586.479 5.495 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000100602782 554431832 /nfs/dbraw/zinc/43/18/32/554431832.db2.gz UQUUKXWTXRPNSI-XMMPIXPASA-N -1 3 555.469 5.805 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000100675291 554443225 /nfs/dbraw/zinc/44/32/25/554443225.db2.gz PYGAFUIUNISNHN-MHZLTWQESA-N -1 3 604.769 7.524 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000100675296 554443698 /nfs/dbraw/zinc/44/36/98/554443698.db2.gz MDWLEDUBHLDRBT-HHHXNRCGSA-N -1 3 590.742 7.350 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000100680284 554446339 /nfs/dbraw/zinc/44/63/39/554446339.db2.gz LQDUCKHNDXZFAF-RUZDIDTESA-N -1 3 576.715 6.888 50 30 KKEAHM CCCCCCCCCCCCCCCCn1c2ccccc2nc1/N=C/c1c([O-])ccc2ccccc21 ZINC000100701702 554451986 /nfs/dbraw/zinc/45/19/86/554451986.db2.gz PEYVLPKIWKUSLJ-ROMHNNFLSA-N -1 3 511.754 10.127 50 30 KKEAHM O=C(c1ccccc1)C(C(=O)c1ccccc1)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1O ZINC000100840735 554489107 /nfs/dbraw/zinc/48/91/07/554489107.db2.gz ZYVLBBLZTOZLTI-OCEACIFDSA-N -1 3 505.979 6.156 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(-c3cc4ccccc4oc3=O)c(OC)c2)c1[O-] ZINC000100958080 554540901 /nfs/dbraw/zinc/54/09/01/554540901.db2.gz VMIWRSLKSNVYHZ-KKMKTNMSSA-N -1 3 559.210 6.458 50 30 KKEAHM Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Br)ccc1[O-])C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000101060230 554570225 /nfs/dbraw/zinc/57/02/25/554570225.db2.gz UARRLMHSMRBBNJ-CPJLOUKISA-N -1 3 532.463 6.669 50 30 KKEAHM Cc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000101125935 554645220 /nfs/dbraw/zinc/64/52/20/554645220.db2.gz RVQGPYWMGTXOPQ-SMIHKQSGSA-N -1 3 504.011 5.512 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000101218396 554685479 /nfs/dbraw/zinc/68/54/79/554685479.db2.gz BAWREZYJZHAZFV-WHLCRQNOSA-N -1 3 630.532 5.510 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C ZINC000101276760 554702894 /nfs/dbraw/zinc/70/28/94/554702894.db2.gz CAZODXHWYGAACF-DFXXOVSGSA-N -1 3 594.689 6.616 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(CC)cc2)nc1C ZINC000101277833 554704132 /nfs/dbraw/zinc/70/41/32/554704132.db2.gz QJBAOUZSMQYXTE-MIOXIQPJSA-N -1 3 608.716 6.870 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000101294217 554711007 /nfs/dbraw/zinc/71/10/07/554711007.db2.gz GYDKRBGTAFHIRU-JVJOXMINSA-N -1 3 538.625 6.119 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 ZINC000101313482 554721872 /nfs/dbraw/zinc/72/18/72/554721872.db2.gz YUKUISDVRABOED-CZNAVJSXSA-N -1 3 526.614 6.058 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000101313746 554722232 /nfs/dbraw/zinc/72/22/32/554722232.db2.gz DKLQAMORAQPBON-QBTYMPIYSA-N -1 3 554.624 5.819 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000101313712 554722253 /nfs/dbraw/zinc/72/22/53/554722253.db2.gz ZVSOOXGVXUUVFR-NSOCNUKWSA-N -1 3 538.625 6.119 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000101313936 554722386 /nfs/dbraw/zinc/72/23/86/554722386.db2.gz VHHRRLUWPCBNDQ-CZNAVJSXSA-N -1 3 540.597 5.567 50 30 KKEAHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OCc1ccccc1 ZINC000102051024 554871194 /nfs/dbraw/zinc/87/11/94/554871194.db2.gz OMCCKBVLAGHMPL-JHOBJCJYSA-N -1 3 575.690 6.773 50 30 KKEAHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)c1OC ZINC000102050999 554871218 /nfs/dbraw/zinc/87/12/18/554871218.db2.gz VVPRLQFNEPTWSB-HJPURHCSSA-N -1 3 529.618 5.211 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000102052595 554871879 /nfs/dbraw/zinc/87/18/79/554871879.db2.gz XMAOPGMLGPEUTK-SIBVEZHUSA-N -1 3 538.560 5.049 50 30 KKEAHM CCOc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000102052703 554871902 /nfs/dbraw/zinc/87/19/02/554871902.db2.gz WVQKAEQJWOKFQJ-KMRXNPHXSA-N -1 3 537.616 5.540 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@H]2c1ccc(OC(F)(F)F)cc1 ZINC000102055174 554872576 /nfs/dbraw/zinc/87/25/76/554872576.db2.gz LLZFROOGVPLWNQ-KSFYIVLOSA-N -1 3 523.536 6.084 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000102055196 554872640 /nfs/dbraw/zinc/87/26/40/554872640.db2.gz WIMHSFNUWYEQSQ-NIYFSFCBSA-N -1 3 561.560 6.160 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000102076508 554874543 /nfs/dbraw/zinc/87/45/43/554874543.db2.gz YAAOEFCXRQSSJY-XMMCBNBESA-N -1 3 582.722 7.288 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000102076508 554874546 /nfs/dbraw/zinc/87/45/46/554874546.db2.gz YAAOEFCXRQSSJY-XMMCBNBESA-N -1 3 582.722 7.288 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000102076560 554874781 /nfs/dbraw/zinc/87/47/81/554874781.db2.gz JMMWTGIGTHZLKX-QBCYBHDASA-N -1 3 568.695 6.979 50 30 KKEAHM COc1cc(-c2ccc(/N=C/c3cc(Br)ccc3O)c(OC)c2)ccc1/N=C/c1cc(Br)ccc1[O-] ZINC000102315778 554911532 /nfs/dbraw/zinc/91/15/32/554911532.db2.gz ZVLYMZGIMQBJKE-IHXWQEJPSA-N -1 3 610.302 7.808 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102483980 554937705 /nfs/dbraw/zinc/93/77/05/554937705.db2.gz LTKTZDSSTCHHLO-CJJGVWJISA-N -1 3 528.630 6.453 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000102486056 554938196 /nfs/dbraw/zinc/93/81/96/554938196.db2.gz JWJQISJDCVJMOK-ONQGDUAMSA-N -1 3 582.678 6.314 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102485868 554938237 /nfs/dbraw/zinc/93/82/37/554938237.db2.gz VJHIWKHFLKUEAE-COUQNMRISA-N -1 3 504.564 5.458 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102507721 554945250 /nfs/dbraw/zinc/94/52/50/554945250.db2.gz SPJOWPMIZQJECS-ZZIWUOEGSA-N -1 3 563.473 6.701 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000102509485 554946025 /nfs/dbraw/zinc/94/60/25/554946025.db2.gz VHTQVMOYHPFYMM-GAPOMRBKSA-N -1 3 544.629 5.955 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102515089 554947597 /nfs/dbraw/zinc/94/75/97/554947597.db2.gz QTQLUJUSCMGJTR-NXLSWJSLSA-N -1 3 519.022 6.708 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102518137 554948792 /nfs/dbraw/zinc/94/87/92/554948792.db2.gz OJMOWWZMOLRRJF-IUKMQXEJSA-N -1 3 528.630 6.237 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000102523586 554950169 /nfs/dbraw/zinc/95/01/69/554950169.db2.gz MJDPZKASLFYYPY-NXLSWJSLSA-N -1 3 500.576 5.638 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102525194 554951623 /nfs/dbraw/zinc/95/16/23/554951623.db2.gz PYUNOQFISYRQMI-IUKMQXEJSA-N -1 3 516.594 6.584 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000102532734 554954380 /nfs/dbraw/zinc/95/43/80/554954380.db2.gz CTIKGWRTKHUYCT-QKJBWNOYSA-N -1 3 544.629 5.874 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102534259 554955022 /nfs/dbraw/zinc/95/50/22/554955022.db2.gz LDWQDPNADRLBIB-SBXHHDGASA-N -1 3 546.601 5.265 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102544427 554958470 /nfs/dbraw/zinc/95/84/70/554958470.db2.gz BYCWRRVLRIZZRV-CZNAVJSXSA-N -1 3 544.629 5.955 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000102545541 554959043 /nfs/dbraw/zinc/95/90/43/554959043.db2.gz GFEIFUOMKNQPSG-GAPOMRBKSA-N -1 3 544.629 5.874 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000102546319 554959467 /nfs/dbraw/zinc/95/94/67/554959467.db2.gz AHXVBZSVSUTKQN-MIOXIQPJSA-N -1 3 576.630 6.795 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102546367 554959507 /nfs/dbraw/zinc/95/95/07/554959507.db2.gz HDYTVSCYVDCQLG-LLRJPKBTSA-N -1 3 598.721 7.050 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102549659 554961001 /nfs/dbraw/zinc/96/10/01/554961001.db2.gz HUARNRXXQANURB-GAPOMRBKSA-N -1 3 558.612 5.328 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)nc2c(C)c1 ZINC000102553014 554962847 /nfs/dbraw/zinc/96/28/47/554962847.db2.gz VRAWDZRFMYEJGL-NMBCHZPXSA-N -1 3 602.712 7.442 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000102552956 554962884 /nfs/dbraw/zinc/96/28/84/554962884.db2.gz BFAWFCZXXIBMCL-DDLSXHCZSA-N -1 3 598.721 7.070 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102559251 554966463 /nfs/dbraw/zinc/96/64/63/554966463.db2.gz MESFOXYNDGTVDM-NSOCNUKWSA-N -1 3 540.641 6.343 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102562207 554968641 /nfs/dbraw/zinc/96/86/41/554968641.db2.gz HEBCWFCQRZLVNH-DZTJFIFISA-N -1 3 554.668 6.733 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000102603849 554978165 /nfs/dbraw/zinc/97/81/65/554978165.db2.gz JSYGJJPIIMUTJU-XVTRYDTASA-N -1 3 560.672 6.173 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102652277 554996479 /nfs/dbraw/zinc/99/64/79/554996479.db2.gz DTHIODGYPLTDIV-GBIFRDBCSA-N -1 3 600.693 6.442 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(Br)cc3)sc2c1 ZINC000102653279 554997154 /nfs/dbraw/zinc/99/71/54/554997154.db2.gz UVZJCMZPIMCJNB-WRPQUVRJSA-N -1 3 561.457 6.317 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102653896 554997310 /nfs/dbraw/zinc/99/73/10/554997310.db2.gz MHBNDLVOLHEHES-LAOGWUEASA-N -1 3 540.641 6.262 50 30 KKEAHM CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102653896 554997312 /nfs/dbraw/zinc/99/73/12/554997312.db2.gz MHBNDLVOLHEHES-LAOGWUEASA-N -1 3 540.641 6.262 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102657979 554999590 /nfs/dbraw/zinc/99/95/90/554999590.db2.gz NJBLRTBZKKKBCY-XKNZNLGKSA-N -1 3 570.667 6.434 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000102673714 555003475 /nfs/dbraw/zinc/00/34/75/555003475.db2.gz JSYGJJPIIMUTJU-AMKIGSDESA-N -1 3 560.672 6.173 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102692960 555008931 /nfs/dbraw/zinc/00/89/31/555008931.db2.gz HQJFCRSKQICZEE-CJJGVWJISA-N -1 3 542.657 6.546 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(OC)c(C)c4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102692960 555008934 /nfs/dbraw/zinc/00/89/34/555008934.db2.gz HQJFCRSKQICZEE-CJJGVWJISA-N -1 3 542.657 6.546 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102696871 555011263 /nfs/dbraw/zinc/01/12/63/555011263.db2.gz KQSYXPRPNDZGRI-NXLSWJSLSA-N -1 3 530.602 5.511 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102701642 555013090 /nfs/dbraw/zinc/01/30/90/555013090.db2.gz KYNFAPBUWJPXCB-ZHHPLPSFSA-N -1 3 502.661 6.844 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102715377 555018529 /nfs/dbraw/zinc/01/85/29/555018529.db2.gz MNCYBFSEIRDCCX-NPJIAGGLSA-N -1 3 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ZINC000102771013 555059089 /nfs/dbraw/zinc/05/90/89/555059089.db2.gz VJMSMBROSDCHSE-BBHOXHGRSA-N -1 3 517.006 6.208 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(O)cc3)nc2c(C)c1 ZINC000102771182 555059698 /nfs/dbraw/zinc/05/96/98/555059698.db2.gz ZOZYALPVZXONLJ-KWBQTAPJSA-N -1 3 512.587 5.568 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102857506 555088866 /nfs/dbraw/zinc/08/88/66/555088866.db2.gz BLCLCAWGIAPBMQ-CZNAVJSXSA-N -1 3 512.631 6.753 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102857506 555088867 /nfs/dbraw/zinc/08/88/67/555088867.db2.gz BLCLCAWGIAPBMQ-CZNAVJSXSA-N -1 3 512.631 6.753 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102858037 555089254 /nfs/dbraw/zinc/08/92/54/555089254.db2.gz GBMHPYSFRVMDOW-KQAPWQHSSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102858037 555089256 /nfs/dbraw/zinc/08/92/56/555089256.db2.gz GBMHPYSFRVMDOW-KQAPWQHSSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102858604 555089387 /nfs/dbraw/zinc/08/93/87/555089387.db2.gz QYUMPHVXVQYJHS-KQAPWQHSSA-N -1 3 560.628 5.574 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102859647 555090000 /nfs/dbraw/zinc/09/00/00/555090000.db2.gz QEWZBVJYEAGQHX-SBXHHDGASA-N -1 3 516.575 5.257 50 30 KKEAHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@@H]3c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000102862251 555092142 /nfs/dbraw/zinc/09/21/42/555092142.db2.gz ZUISLRHBEHGXKF-YTFSRNRJSA-N -1 3 534.981 5.111 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102866809 555096133 /nfs/dbraw/zinc/09/61/33/555096133.db2.gz 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ZINC000102870702 555100963 /nfs/dbraw/zinc/10/09/63/555100963.db2.gz YEOGAGWOQUCRTC-DNNDWWBDSA-N -1 3 568.695 7.123 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102873783 555103977 /nfs/dbraw/zinc/10/39/77/555103977.db2.gz FTBNTIIKMNGNMJ-NXLSWJSLSA-N -1 3 500.595 6.668 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102874635 555104805 /nfs/dbraw/zinc/10/48/05/555104805.db2.gz MMZGIJOLZNTJPU-ZZIWUOEGSA-N -1 3 512.587 5.634 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000102883488 555112013 /nfs/dbraw/zinc/11/20/13/555112013.db2.gz SHHLDHWGMTTXOK-IELVGPENSA-N -1 3 542.613 5.577 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102884350 555113161 /nfs/dbraw/zinc/11/31/61/555113161.db2.gz LJGAGEOLJCPNAX-CJJGVWJISA-N -1 3 574.655 5.910 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102884428 555113453 /nfs/dbraw/zinc/11/34/53/555113453.db2.gz MZDZAEGFFWFTKN-ONQGDUAMSA-N -1 3 556.640 6.216 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000102884664 555114205 /nfs/dbraw/zinc/11/42/05/555114205.db2.gz XVHXNBYDRSZXMT-NPJIAGGLSA-N -1 3 560.628 5.574 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102884797 555114523 /nfs/dbraw/zinc/11/45/23/555114523.db2.gz RVRONKCYPLHIOQ-IKZPYDRGSA-N -1 3 556.640 5.962 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102885011 555114817 /nfs/dbraw/zinc/11/48/17/555114817.db2.gz ITTVUIGMSANNNE-TVXPFAQOSA-N -1 3 526.614 5.953 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000102885404 555115480 /nfs/dbraw/zinc/11/54/80/555115480.db2.gz IAHZHVVUXNSECS-CGKJMNDRSA-N -1 3 531.033 6.462 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(O)c(OCC)c3)sc2c1 ZINC000102886254 555116602 /nfs/dbraw/zinc/11/66/02/555116602.db2.gz SSSVFQUORNPMHA-CWMDRHISSA-N -1 3 572.639 5.749 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102886753 555117353 /nfs/dbraw/zinc/11/73/53/555117353.db2.gz KGCFTELPXKBUHC-VDGASQMCSA-N -1 3 614.720 6.832 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102888075 555120692 /nfs/dbraw/zinc/12/06/92/555120692.db2.gz RULBUNOIEMKQIE-JRPVAJNPSA-N -1 3 528.586 5.263 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102888234 555121210 /nfs/dbraw/zinc/12/12/10/555121210.db2.gz FTRYHJRPKQUPAD-TXTDGAROSA-N -1 3 586.666 6.190 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102888962 555122790 /nfs/dbraw/zinc/12/27/90/555122790.db2.gz KNSUYLYMJSHKMK-BGJULJLKSA-N -1 3 532.618 5.311 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889050 555122940 /nfs/dbraw/zinc/12/29/40/555122940.db2.gz QTAVQNLQKPLJCM-OBOIKQQTSA-N -1 3 526.614 5.871 50 30 KKEAHM COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889050 555122944 /nfs/dbraw/zinc/12/29/44/555122944.db2.gz QTAVQNLQKPLJCM-OBOIKQQTSA-N -1 3 526.614 5.871 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000102890261 555125273 /nfs/dbraw/zinc/12/52/73/555125273.db2.gz LMFXTJDJEBKINU-LHKMDIPOSA-N -1 3 584.694 6.680 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102891455 555127041 /nfs/dbraw/zinc/12/70/41/555127041.db2.gz CNZPIFYMDNJTKV-OFNYXUPYSA-N -1 3 554.668 6.552 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102891455 555127045 /nfs/dbraw/zinc/12/70/45/555127045.db2.gz CNZPIFYMDNJTKV-OFNYXUPYSA-N -1 3 554.668 6.552 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102893186 555130160 /nfs/dbraw/zinc/13/01/60/555130160.db2.gz GLETXCMCSXTTAP-XMMCBNBESA-N -1 3 582.722 7.432 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102893186 555130163 /nfs/dbraw/zinc/13/01/63/555130163.db2.gz GLETXCMCSXTTAP-XMMCBNBESA-N -1 3 582.722 7.432 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102893188 555130186 /nfs/dbraw/zinc/13/01/86/555130186.db2.gz GLETXCMCSXTTAP-SMLVDECESA-N -1 3 582.722 7.432 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102893188 555130189 /nfs/dbraw/zinc/13/01/89/555130189.db2.gz GLETXCMCSXTTAP-SMLVDECESA-N -1 3 582.722 7.432 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102893183 555130209 /nfs/dbraw/zinc/13/02/09/555130209.db2.gz GLETXCMCSXTTAP-UVBGKEGMSA-N -1 3 582.722 7.432 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102893183 555130213 /nfs/dbraw/zinc/13/02/13/555130213.db2.gz GLETXCMCSXTTAP-UVBGKEGMSA-N -1 3 582.722 7.432 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102894807 555133222 /nfs/dbraw/zinc/13/32/22/555133222.db2.gz FUMLLSFZGQGDBO-WATAJRNESA-N -1 3 612.748 7.440 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102895314 555134135 /nfs/dbraw/zinc/13/41/35/555134135.db2.gz OJPSBTBQVLNYDP-HYVCFMKYSA-N -1 3 584.694 6.742 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000102895975 555135516 /nfs/dbraw/zinc/13/55/16/555135516.db2.gz SJQULERKCMGNBU-QKJBWNOYSA-N -1 3 530.602 5.652 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Br)cc2)cc1C ZINC000102898211 555138229 /nfs/dbraw/zinc/13/82/29/555138229.db2.gz QMUIXTXCYBZYPR-UVDRRRQGSA-N -1 3 563.473 6.619 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1[O-] ZINC000102929281 555154960 /nfs/dbraw/zinc/15/49/60/555154960.db2.gz FRPLFMHWVWRSEH-QNIVJUIWSA-N -1 3 564.432 5.151 50 30 KKEAHM O=C(c1ccccc1)C(C(=O)c1ccccc1)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1O ZINC000102964806 555179924 /nfs/dbraw/zinc/17/99/24/555179924.db2.gz ZYVLBBLZTOZLTI-QPLCGJKRSA-N -1 3 505.979 6.156 50 30 KKEAHM CCCCCCCCCCCCCC(=O)N[C@H]([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000104145592 571374939 /nfs/dbraw/zinc/37/49/39/571374939.db2.gz RCOPXECDKHWPMT-NRFANRHFSA-N -1 3 539.888 7.429 50 30 KKEAHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@H]3c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000143275383 571456378 /nfs/dbraw/zinc/45/63/78/571456378.db2.gz ZUISLRHBEHGXKF-XPWALMASSA-N -1 3 534.981 5.111 50 30 KKEAHM COc1c(I)cc(I)cc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1 ZINC000150347864 571460856 /nfs/dbraw/zinc/46/08/56/571460856.db2.gz IGSZIUAPWUQEJL-LGJNPRDNSA-N -1 3 708.258 5.931 50 30 KKEAHM N#Cc1c([N-]C(=S)NC(=O)c2ccccc2)sc2c1C[C@@H](c1ccc(Br)cc1)S[C@@H]2c1ccc(Br)cc1 ZINC000150382463 571467187 /nfs/dbraw/zinc/46/71/87/571467187.db2.gz FOEHBYHVSZHDSR-BJKOFHAPSA-N -1 3 669.489 8.392 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1 ZINC000150422252 571488332 /nfs/dbraw/zinc/48/83/32/571488332.db2.gz LLZXFOFHTIFZMK-WREUJOMVSA-N -1 3 642.774 7.468 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000150442657 571498997 /nfs/dbraw/zinc/49/89/97/571498997.db2.gz JPZJVEQSSBQFFX-RCRUUEGKSA-N -1 3 636.970 7.354 50 30 KKEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@H](c3ccccc3)C[C@@H]4C(F)(F)F)sc2C1 ZINC000169619812 571554272 /nfs/dbraw/zinc/55/42/72/571554272.db2.gz XLYNOCUQHCNVHY-PZPSRYQVSA-N -1 3 519.980 6.507 50 30 KKEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@H](c3cccs3)C[C@H]4C(F)(F)F)sc2C1 ZINC000239433503 572195984 /nfs/dbraw/zinc/19/59/84/572195984.db2.gz XUHHBDMKAPSNPI-HICWGWBUSA-N -1 3 526.009 6.569 50 30 KKEAHM [O-]c1ccc(Cl)cc1C=Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 ZINC000252597757 572267162 /nfs/dbraw/zinc/26/71/62/572267162.db2.gz CVCHTTLVVSHTDD-UHFFFAOYSA-N -1 3 509.130 6.862 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NCc2c3ccccc3cc3ccccc32)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000252617551 572269008 /nfs/dbraw/zinc/26/90/08/572269008.db2.gz KVKKFYXBIGGGFX-UHFFFAOYSA-N -1 3 562.678 7.682 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3cc(Br)ccc3[O-])nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000252622208 572269692 /nfs/dbraw/zinc/26/96/92/572269692.db2.gz NQSPTKLTBPDRJT-UHFFFAOYSA-N -1 3 572.511 6.297 50 30 KKEAHM CCOc1cc(/C=C2/SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1[O-] ZINC000252628073 572270883 /nfs/dbraw/zinc/27/08/83/572270883.db2.gz SHNJHVJBTCUXAV-ZNVFLBMQSA-N -1 3 551.506 7.596 50 30 KKEAHM CCc1ccccc1N=C1S/C(=C/c2cc(Br)c([O-])c(OC)c2)C(=O)N1c1ccccc1CC ZINC000252630133 572271341 /nfs/dbraw/zinc/27/13/41/572271341.db2.gz UVFKTWWAIZOZPL-YCBRDWMHSA-N -1 3 537.479 7.097 50 30 KKEAHM CCN(CC)c1nc(=NN=Cc2cc(I)cc(I)c2[O-])nc(Nc2cc(C)ccc2C)[nH]1 ZINC000252642056 572272413 /nfs/dbraw/zinc/27/24/13/572272413.db2.gz ZJGYBUBWQDOIGM-UHFFFAOYSA-N -1 3 657.298 5.439 50 30 KKEAHM COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000000666759 551517553 /nfs/dbraw/zinc/51/75/53/551517553.db2.gz WRUQTMPHGWJEAS-DEOSSOPVSA-N -1 3 512.002 5.410 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000000666949 551517968 /nfs/dbraw/zinc/51/79/68/551517968.db2.gz OFLICNMJLQEELX-SSOJOUAXSA-N -1 3 574.899 6.378 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000000703134 551530790 /nfs/dbraw/zinc/53/07/90/551530790.db2.gz GFKZPNOOJOEKCJ-VWLOTQADSA-N -1 3 510.571 6.533 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000000708166 551532121 /nfs/dbraw/zinc/53/21/21/551532121.db2.gz ZZISXLNUWTZCRV-XHCCPWGMSA-N -1 3 584.507 6.123 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000000729514 551539345 /nfs/dbraw/zinc/53/93/45/551539345.db2.gz ZSEMYKZZOZRERI-OLRZCDJHSA-N -1 3 551.039 6.450 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000000861314 551551238 /nfs/dbraw/zinc/55/12/38/551551238.db2.gz KHQUNXVLPVWIQM-CHJDUVSTSA-N -1 3 574.073 6.210 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(OC)c2)C3)cc(Br)c1[O-] ZINC000001077115 551604610 /nfs/dbraw/zinc/60/46/10/551604610.db2.gz FZTRBCOBZGCJTQ-SOKVYYICSA-N -1 3 535.438 6.542 50 30 KKEAHM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000001077362 551604861 /nfs/dbraw/zinc/60/48/61/551604861.db2.gz JLANFYPDAWHHAF-KUNJGFBQSA-N -1 3 537.012 6.060 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000001182247 551621088 /nfs/dbraw/zinc/62/10/88/551621088.db2.gz BSKBNXHQNOUPBV-MRDQGFSESA-N -1 3 505.412 6.533 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1[O-] ZINC000001261736 551633721 /nfs/dbraw/zinc/63/37/21/551633721.db2.gz YBDXNZXZKZMKKC-VULFUBBASA-N -1 3 579.314 5.700 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OCC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000001434752 551671003 /nfs/dbraw/zinc/67/10/03/551671003.db2.gz FDLRMEUIOUVSDG-YRVHBCJASA-N -1 3 535.040 6.831 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000001450342 551675151 /nfs/dbraw/zinc/67/51/51/551675151.db2.gz FBHAFASLLPZZCC-VWLOTQADSA-N -1 3 530.602 5.804 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2OC)cc1C ZINC000001450357 551675160 /nfs/dbraw/zinc/67/51/60/551675160.db2.gz MSFPJXKBLHUPFZ-XMMPIXPASA-N -1 3 530.602 5.722 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000001450364 551675671 /nfs/dbraw/zinc/67/56/71/551675671.db2.gz NUQVUXMVTIIUQS-VWLOTQADSA-N -1 3 546.601 5.422 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000001451426 551676039 /nfs/dbraw/zinc/67/60/39/551676039.db2.gz FLPKYQQEWGMLNH-DEOSSOPVSA-N -1 3 530.602 5.667 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000001474123 551680683 /nfs/dbraw/zinc/68/06/83/551680683.db2.gz QDKWGNWYSOVRKN-OAQYLSRUSA-N -1 3 506.580 5.037 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C)cc2)cc1C ZINC000001474122 551680742 /nfs/dbraw/zinc/68/07/42/551680742.db2.gz QDKWGNWYSOVRKN-NRFANRHFSA-N -1 3 506.580 5.037 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000001480649 551681915 /nfs/dbraw/zinc/68/19/15/551681915.db2.gz UPOMRMXERLLORY-DEOSSOPVSA-N -1 3 530.602 5.722 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001482267 551682596 /nfs/dbraw/zinc/68/25/96/551682596.db2.gz HIMSTRUEUSMNJW-VWLOTQADSA-N -1 3 560.628 5.812 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000001482271 551682676 /nfs/dbraw/zinc/68/26/76/551682676.db2.gz KQRBFQFXLVSKEA-DEOSSOPVSA-N -1 3 530.602 5.804 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cc4nc(-c5ccc([N+](=O)[O-])cc5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000001749305 551692807 /nfs/dbraw/zinc/69/28/07/551692807.db2.gz KSUFBZAVJSVEKY-OAHLLOKOSA-N -1 3 568.581 6.660 50 30 KKEAHM N#Cc1c([N-]C(=S)NC(=O)c2ccccc2)sc2c1C[C@H](c1ccccc1)S[C@H]2c1ccccc1 ZINC000001789408 551701231 /nfs/dbraw/zinc/70/12/31/551701231.db2.gz PNONWGURJCLFLL-RPWUZVMVSA-N -1 3 511.697 6.867 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5cccs5)cc4C(F)(F)F)c3Cl)sc2C1 ZINC000001869184 551719082 /nfs/dbraw/zinc/71/90/82/551719082.db2.gz UGYJRLIZNWJWLW-GFCCVEGCSA-N -1 3 564.058 7.466 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)c1[O-] ZINC000001922555 551734517 /nfs/dbraw/zinc/73/45/17/551734517.db2.gz VDYYNOBDHCZMQD-UVHMKAGCSA-N -1 3 559.258 6.941 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(-c3nc4cc(C(C)(C)C)ccc4o3)cc2)c1[O-] ZINC000001921053 551734534 /nfs/dbraw/zinc/73/45/34/551734534.db2.gz RFPJBDREAUWUAY-XODNFHPESA-N -1 3 558.270 7.782 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1[O-] ZINC000001952051 551735415 /nfs/dbraw/zinc/73/54/15/551735415.db2.gz WUQBOEQVYKDRGT-KBKYJPHKSA-N -1 3 550.634 7.528 50 30 KKEAHM COc1cc(Br)cc(/C=N/c2cccc(NC(=O)c3ccccc3Br)c2)c1[O-] ZINC000001958636 551736091 /nfs/dbraw/zinc/73/60/91/551736091.db2.gz LWECOTZJGHRUPU-WYMPLXKRSA-N -1 3 504.178 5.929 50 30 KKEAHM CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002055291 551739671 /nfs/dbraw/zinc/73/96/71/551739671.db2.gz FTGKDDATEWFQEL-NRFANRHFSA-N -1 3 506.437 5.501 50 30 KKEAHM COc1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(OC)c4[O-])ccc3o2)cc1Br ZINC000002071554 551747347 /nfs/dbraw/zinc/74/73/47/551747347.db2.gz JCUQINYPKHBVEM-OPEKNORGSA-N -1 3 532.188 6.493 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1[O-] ZINC000002071856 551747550 /nfs/dbraw/zinc/74/75/50/551747550.db2.gz WEBXXJQKIYWZRI-KBKYJPHKSA-N -1 3 595.085 7.637 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)(F)F)sc2C1 ZINC000002082381 551752470 /nfs/dbraw/zinc/75/24/70/551752470.db2.gz RVKJMPOMBPAHIT-INIZCTEOSA-N -1 3 523.584 6.752 50 30 KKEAHM CCOc1cc(/C=C2\S/C(=N\c3ccccc3CC)N(c3ccccc3CC)C2=O)cc(Cl)c1[O-] ZINC000002084171 551753899 /nfs/dbraw/zinc/75/38/99/551753899.db2.gz ZJQGZMBLVIETRC-SDOFRJHVSA-N -1 3 507.055 7.378 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000001451442 552077967 /nfs/dbraw/zinc/07/79/67/552077967.db2.gz XWQPUJVNDOLOPZ-VWLOTQADSA-N -1 3 560.628 5.676 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3cc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000002261950 552084806 /nfs/dbraw/zinc/08/48/06/552084806.db2.gz WXUQVCRGXLUUMF-INIZCTEOSA-N -1 3 523.584 6.752 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000002758040 552180043 /nfs/dbraw/zinc/18/00/43/552180043.db2.gz NRQPIDDNLYAGFL-WRONEBCDSA-N -1 3 594.491 6.691 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002775694 552186628 /nfs/dbraw/zinc/18/66/28/552186628.db2.gz SPOJOFQGLUDWLZ-GKVSMKOHSA-N -1 3 546.447 5.649 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002775695 552186706 /nfs/dbraw/zinc/18/67/06/552186706.db2.gz SPOJOFQGLUDWLZ-SSOJOUAXSA-N -1 3 546.447 5.649 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002776379 552187417 /nfs/dbraw/zinc/18/74/17/552187417.db2.gz CYSLICZRWGFRAB-CRICUBBOSA-N -1 3 574.899 6.522 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002776497 552187435 /nfs/dbraw/zinc/18/74/35/552187435.db2.gz RBPYSUXUCHVSBR-NSYGIPOTSA-N -1 3 556.453 5.487 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000002784278 552189492 /nfs/dbraw/zinc/18/94/92/552189492.db2.gz MFDPSUATWPIBIO-QYBDOPJKSA-N -1 3 526.029 5.768 50 30 KKEAHM CC(C)COc1cccc(-c2cc(C(=O)NC(=S)[N-]c3sc4c(c3C#N)CCC4)c3ccccc3n2)c1 ZINC000002789033 552191497 /nfs/dbraw/zinc/19/14/97/552191497.db2.gz GQBHURNMQSUZIS-UHFFFAOYSA-N -1 3 526.687 6.485 50 30 KKEAHM CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002928389 552225432 /nfs/dbraw/zinc/22/54/32/552225432.db2.gz NECKDIUOBMCBCN-AKQVGLANSA-N -1 3 540.454 5.867 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4cc(C)c(C)cc4o3)c2)c1[O-] ZINC000003113593 552289880 /nfs/dbraw/zinc/28/98/80/552289880.db2.gz XZFRRGFTDSMCBY-KBKYJPHKSA-N -1 3 530.216 7.101 50 30 KKEAHM [O-]c1ccc2ccccc2c1/C=N/c1ccc(Oc2ccc(/N=C/c3c(O)ccc4ccccc43)cc2)cc1 ZINC000003144435 552296901 /nfs/dbraw/zinc/29/69/01/552296901.db2.gz VDYXNGWHDBGZLU-JTOYJDTJSA-N -1 3 508.577 8.698 50 30 KKEAHM COC(=O)c1c2c(sc1[N-]OC(=O)c1c(N)n(Cc3ccccc3)c3nc4ccccc4nc31)CCCC2 ZINC000003201704 552304075 /nfs/dbraw/zinc/30/40/75/552304075.db2.gz CAKYNYOXQYOGKK-UHFFFAOYSA-N -1 3 527.606 5.126 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C/c3cc(I)ccc3[O-])cc2s1)NC1CCCCC1 ZINC000003664013 552408379 /nfs/dbraw/zinc/40/83/79/552408379.db2.gz HLSMGMRAIBDHGW-WYMPLXKRSA-N -1 3 551.475 5.898 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000004067425 552432621 /nfs/dbraw/zinc/43/26/21/552432621.db2.gz IZMCAKRLTWYODX-DEOSSOPVSA-N -1 3 540.454 5.901 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000004067574 552433005 /nfs/dbraw/zinc/43/30/05/552433005.db2.gz SMBAHXCBDFRXKJ-QMHKHESXSA-N -1 3 512.400 5.088 50 30 biogenic,in-vitro KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)cc3C)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000005355199 552498662 /nfs/dbraw/zinc/49/86/62/552498662.db2.gz YDKOQKYKPZFLPB-XMMPIXPASA-N -1 3 548.661 6.242 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000005355912 552499064 /nfs/dbraw/zinc/49/90/64/552499064.db2.gz ZOQBXZJYODURRI-JOCHJYFZSA-N -1 3 518.635 6.017 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000005927657 552513015 /nfs/dbraw/zinc/51/30/15/552513015.db2.gz ZYMLTYHALVJJON-HSZRJFAPSA-N -1 3 534.634 5.852 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5ccccc5)cc4C(F)(F)F)c3Br)sc2C1 ZINC000006075269 552527152 /nfs/dbraw/zinc/52/71/52/552527152.db2.gz TVFRHLCQWWYLBR-HNNXBMFYSA-N -1 3 602.480 7.514 50 30 KKEAHM COC(=O)c1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc(I)ccc4[O-])cc3s2)cc1 ZINC000008405660 553007221 /nfs/dbraw/zinc/00/72/21/553007221.db2.gz RBAOVQXYQWNTCM-RPPGKUMJSA-N -1 3 603.463 5.875 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5ccc(Br)cc5)cc4C(F)(F)F)c3Cl)sc2C1 ZINC000008431739 553023903 /nfs/dbraw/zinc/02/39/03/553023903.db2.gz BYSPWCQRKAHEDH-CQSZACIVSA-N -1 3 636.925 8.167 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(Br)cc3)sc2c1 ZINC000008441080 553039472 /nfs/dbraw/zinc/03/94/72/553039472.db2.gz ORGNVLGYHNNCQD-QFIPXVFZSA-N -1 3 519.420 6.404 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000008441188 553039790 /nfs/dbraw/zinc/03/97/90/553039790.db2.gz ADIBHJVBAUYSKS-HSZRJFAPSA-N -1 3 500.576 6.307 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000008441673 553041425 /nfs/dbraw/zinc/04/14/25/553041425.db2.gz XICGWVPCPYKOII-WJOKGBTCSA-N -1 3 602.668 7.721 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008441667 553041476 /nfs/dbraw/zinc/04/14/76/553041476.db2.gz MIEPYFPNYLZJMZ-AREMUKBSSA-N -1 3 524.598 6.923 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000008441716 553041901 /nfs/dbraw/zinc/04/19/01/553041901.db2.gz OUMGRERBGAAKRO-PMERELPUSA-N -1 3 596.705 7.876 50 30 KKEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@@H](c3cccs3)C[C@@H]4C(F)(F)F)sc2C1 ZINC000008444536 553050604 /nfs/dbraw/zinc/05/06/04/553050604.db2.gz XUHHBDMKAPSNPI-CKUKBARFSA-N -1 3 526.009 6.569 50 30 KKEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@@H](c3ccccc3)C[C@@H]4C(F)(F)F)sc2C1 ZINC000008455851 553073995 /nfs/dbraw/zinc/07/39/95/553073995.db2.gz XLYNOCUQHCNVHY-XHBKTUGNSA-N -1 3 519.980 6.507 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008738386 553130787 /nfs/dbraw/zinc/13/07/87/553130787.db2.gz BROLIOGUOXDCII-RUZDIDTESA-N -1 3 514.603 6.022 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008738386 553130789 /nfs/dbraw/zinc/13/07/89/553130789.db2.gz BROLIOGUOXDCII-RUZDIDTESA-N -1 3 514.603 6.022 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000008739815 553131536 /nfs/dbraw/zinc/13/15/36/553131536.db2.gz YFORXSNOEFIIDQ-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2)c1 ZINC000008739819 553131604 /nfs/dbraw/zinc/13/16/04/553131604.db2.gz HULAUPMTUWZNSS-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2)c1 ZINC000008739819 553131607 /nfs/dbraw/zinc/13/16/07/553131607.db2.gz HULAUPMTUWZNSS-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008771456 553141251 /nfs/dbraw/zinc/14/12/51/553141251.db2.gz FSOSTARUBPDHAL-QHCPKHFHSA-N -1 3 502.661 7.001 50 30 KKEAHM [O-]C(NC=NNc1ccccc1Cl)=C(c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl ZINC000008781911 553144717 /nfs/dbraw/zinc/14/47/17/553144717.db2.gz SOKALFJPMJFQLR-GOSISDBHSA-N -1 3 501.723 6.364 50 30 KKEAHM COc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(F)c(Cl)c4)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872796 553174151 /nfs/dbraw/zinc/17/41/51/553174151.db2.gz QUGIJHJJSWRBLT-MNDYBZJGSA-N -1 3 574.960 6.774 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3c4ccccc4cc4ccccc43)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872898 553174353 /nfs/dbraw/zinc/17/43/53/553174353.db2.gz DTCWFEGXZBWDBZ-APTWKGOFSA-N -1 3 554.614 7.636 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000008894064 553177487 /nfs/dbraw/zinc/17/74/87/553177487.db2.gz XKFVCCGIELARAP-AREMUKBSSA-N -1 3 512.631 6.828 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000008894064 553177490 /nfs/dbraw/zinc/17/74/90/553177490.db2.gz XKFVCCGIELARAP-AREMUKBSSA-N -1 3 512.631 6.828 50 30 KKEAHM CC(C)(C)c1ccc2[nH]c3c(c2c1)CCCC3=NN=C1C(=O)[N-]c2c1cc(Br)cc2[N+](=O)[O-] ZINC000008926189 553191007 /nfs/dbraw/zinc/19/10/07/553191007.db2.gz DNLBPLONHOYRPK-MTDXEUNCSA-N -1 3 508.376 6.267 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008973929 553195451 /nfs/dbraw/zinc/19/54/51/553195451.db2.gz KZHWNGBDEQQNSW-AREMUKBSSA-N -1 3 510.659 7.302 50 30 KKEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008973929 553195453 /nfs/dbraw/zinc/19/54/53/553195453.db2.gz KZHWNGBDEQQNSW-AREMUKBSSA-N -1 3 510.659 7.302 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008982896 553196072 /nfs/dbraw/zinc/19/60/72/553196072.db2.gz RINCIRYZDTZFCP-HSZRJFAPSA-N -1 3 515.547 5.613 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000008996379 553197165 /nfs/dbraw/zinc/19/71/65/553197165.db2.gz WLTPDUXEROEQHU-SANMLTNESA-N -1 3 526.658 7.002 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000008996379 553197166 /nfs/dbraw/zinc/19/71/66/553197166.db2.gz WLTPDUXEROEQHU-SANMLTNESA-N -1 3 526.658 7.002 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008996997 553197492 /nfs/dbraw/zinc/19/74/92/553197492.db2.gz XQTJXEPWLYSALG-RUZDIDTESA-N -1 3 514.603 6.022 50 30 KKEAHM COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008996997 553197493 /nfs/dbraw/zinc/19/74/93/553197493.db2.gz XQTJXEPWLYSALG-RUZDIDTESA-N -1 3 514.603 6.022 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000009007610 553198064 /nfs/dbraw/zinc/19/80/64/553198064.db2.gz CFIKBMQEVMCVOD-QFIPXVFZSA-N -1 3 502.548 5.105 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000009008369 553198815 /nfs/dbraw/zinc/19/88/15/553198815.db2.gz BXKFLBSWURFIJO-HSZRJFAPSA-N -1 3 508.596 5.349 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000009010197 553199750 /nfs/dbraw/zinc/19/97/50/553199750.db2.gz BDIROGJSONMMGD-QYBDOPJKSA-N -1 3 526.029 5.766 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009015304 553200419 /nfs/dbraw/zinc/20/04/19/553200419.db2.gz DUMVRSVDMMBZJO-VWLOTQADSA-N -1 3 512.587 5.721 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000009113358 553210786 /nfs/dbraw/zinc/21/07/86/553210786.db2.gz APYFMZFICPNNQH-RUZDIDTESA-N -1 3 510.030 5.834 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009122861 553212124 /nfs/dbraw/zinc/21/21/24/553212124.db2.gz TVVKJSGPONRBEQ-HSZRJFAPSA-N -1 3 504.995 6.358 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009185694 553217427 /nfs/dbraw/zinc/21/74/27/553217427.db2.gz UCBWVWKBSFADOJ-VWLOTQADSA-N -1 3 514.622 7.078 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2F)cc1 ZINC000009233245 553224224 /nfs/dbraw/zinc/22/42/24/553224224.db2.gz YPBSFVLXOAKXBR-DEOSSOPVSA-N -1 3 502.567 6.234 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000009240172 553226071 /nfs/dbraw/zinc/22/60/71/553226071.db2.gz VEFVYKHFALPGBG-DEOSSOPVSA-N -1 3 516.575 5.413 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009244317 553227094 /nfs/dbraw/zinc/22/70/94/553227094.db2.gz KMDGGLDZOZWADX-RUZDIDTESA-N -1 3 514.603 6.049 50 30 KKEAHM COc1ccccc1[C@@H]1C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000009271250 553230647 /nfs/dbraw/zinc/23/06/47/553230647.db2.gz CZIASHKWKAHJJA-HSZRJFAPSA-N -1 3 504.995 6.358 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009275782 553232796 /nfs/dbraw/zinc/23/27/96/553232796.db2.gz IUJMTRCEGZFAOL-RUZDIDTESA-N -1 3 516.594 6.740 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000009292222 553234850 /nfs/dbraw/zinc/23/48/50/553234850.db2.gz IXMSPMNVOYHCLU-IZHWHUGBSA-N -1 3 516.619 5.884 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(Cl)cc3)sc2c1 ZINC000009292527 553235104 /nfs/dbraw/zinc/23/51/04/553235104.db2.gz ADUXSDFHCMJVAK-OWJWWREXSA-N -1 3 517.006 6.364 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009329405 553242291 /nfs/dbraw/zinc/24/22/91/553242291.db2.gz HBPRYKZHZFHSIL-MYUZEXMDSA-N -1 3 524.642 6.834 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009329405 553242292 /nfs/dbraw/zinc/24/22/92/553242292.db2.gz HBPRYKZHZFHSIL-MYUZEXMDSA-N -1 3 524.642 6.834 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000009353605 553245580 /nfs/dbraw/zinc/24/55/80/553245580.db2.gz OPRBUZSDBFDUJD-DEOSSOPVSA-N -1 3 500.576 5.795 50 30 KKEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009357194 553246816 /nfs/dbraw/zinc/24/68/16/553246816.db2.gz BTXFQYRDPZXLFI-WXTAPIANSA-N -1 3 510.615 6.328 50 30 KKEAHM Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009357194 553246818 /nfs/dbraw/zinc/24/68/18/553246818.db2.gz BTXFQYRDPZXLFI-WXTAPIANSA-N -1 3 510.615 6.328 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccs3)nc2c(C)c1 ZINC000009357960 553247238 /nfs/dbraw/zinc/24/72/38/553247238.db2.gz VDNPRBBEBHMMNR-IQMFZBJNSA-N -1 3 502.617 6.081 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccs3)nc2c(C)c1 ZINC000009357960 553247239 /nfs/dbraw/zinc/24/72/39/553247239.db2.gz VDNPRBBEBHMMNR-IQMFZBJNSA-N -1 3 502.617 6.081 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009373768 553250479 /nfs/dbraw/zinc/25/04/79/553250479.db2.gz HBPRYKZHZFHSIL-CLYVBNDRSA-N -1 3 524.642 6.834 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009373768 553250481 /nfs/dbraw/zinc/25/04/81/553250481.db2.gz HBPRYKZHZFHSIL-CLYVBNDRSA-N -1 3 524.642 6.834 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000009374777 553250924 /nfs/dbraw/zinc/25/09/24/553250924.db2.gz DHHOLAKJHAMZFD-LMKMVOKYSA-N -1 3 514.578 6.159 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009460779 553266875 /nfs/dbraw/zinc/26/68/75/553266875.db2.gz FLARKAAZCBFKGI-AYWGPLOBSA-N -1 3 505.442 5.544 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2OC)c1 ZINC000009461259 553267609 /nfs/dbraw/zinc/26/76/09/553267609.db2.gz QANLBLQGXKTKIV-HSZRJFAPSA-N -1 3 516.575 5.413 50 30 KKEAHM N#CCCN(C(=O)CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[n-]1)c1ccccc1 ZINC000018130199 553605720 /nfs/dbraw/zinc/60/57/20/553605720.db2.gz REMWYVDNLQMZSM-UHFFFAOYSA-N -1 3 515.542 5.517 50 30 KKEAHM CCCCCCCN1C(=O)/C(=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)c2ccccc21 ZINC000095670883 553707086 /nfs/dbraw/zinc/70/70/86/553707086.db2.gz RWPXWSAQRABUGR-MRCUWXFGSA-N -1 3 514.072 5.573 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccncc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097939530 553759692 /nfs/dbraw/zinc/75/96/92/553759692.db2.gz MQXFPEDVANDGRO-AREMUKBSSA-N -1 3 543.645 6.279 50 30 KKEAHM COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000097939765 553761070 /nfs/dbraw/zinc/76/10/70/553761070.db2.gz FZIJOJCAIICSRZ-CLYVBNDRSA-N -1 3 600.506 5.502 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@@H]3c2cc(Cl)c([O-])c(OC)c2)cc1OC ZINC000097939876 553762188 /nfs/dbraw/zinc/76/21/88/553762188.db2.gz JYBMJDQRLZYXQR-WRGVRERRSA-N -1 3 589.088 6.380 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097951776 553811211 /nfs/dbraw/zinc/81/12/11/553811211.db2.gz DFUULQAMVNNRTH-DEOSSOPVSA-N -1 3 533.049 7.039 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cccc(Br)c3)nc2c(C)c1 ZINC000097951814 553811484 /nfs/dbraw/zinc/81/14/84/553811484.db2.gz ABDULZNRKDORAP-QFIPXVFZSA-N -1 3 519.420 6.459 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097952230 553814243 /nfs/dbraw/zinc/81/42/43/553814243.db2.gz IXWPOVFFVKJTNE-AREMUKBSSA-N -1 3 542.613 5.970 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000097952280 553814513 /nfs/dbraw/zinc/81/45/13/553814513.db2.gz JVRUADABTKODOY-SANMLTNESA-N -1 3 528.630 6.528 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097952330 553815125 /nfs/dbraw/zinc/81/51/25/553815125.db2.gz KQRLLZXMQANQAS-AREMUKBSSA-N -1 3 526.614 6.269 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097952380 553815382 /nfs/dbraw/zinc/81/53/82/553815382.db2.gz RDCUTIUKPJKNRA-AREMUKBSSA-N -1 3 544.629 6.194 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000097952523 553816361 /nfs/dbraw/zinc/81/63/61/553816361.db2.gz OUHYDTKCLCJREC-MHZLTWQESA-N -1 3 542.657 6.828 50 30 KKEAHM [O-]c1ccc(Br)cc1C(C[C@H](NNc1ccccc1)c1ccc(F)cc1)=NNc1ccccc1 ZINC000026534196 553819427 /nfs/dbraw/zinc/81/94/27/553819427.db2.gz CRDLHLNGBKYTBY-DOTFLBJPSA-N -1 3 519.418 6.858 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000097955000 553827204 /nfs/dbraw/zinc/82/72/04/553827204.db2.gz ZSTPJSPASHUBDN-MYYSRTQBSA-N -1 3 532.618 5.549 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000097955038 553827800 /nfs/dbraw/zinc/82/78/00/553827800.db2.gz KFSUTYYSYOISJL-IVCQMTBJSA-N -1 3 546.645 5.939 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097955088 553828295 /nfs/dbraw/zinc/82/82/95/553828295.db2.gz DPIXBAYOUNYRCW-MRDQGFSESA-N -1 3 526.614 6.028 50 30 KKEAHM COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097955088 553828297 /nfs/dbraw/zinc/82/82/97/553828297.db2.gz DPIXBAYOUNYRCW-MRDQGFSESA-N -1 3 526.614 6.028 50 30 KKEAHM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000097955115 553828690 /nfs/dbraw/zinc/82/86/90/553828690.db2.gz IZJZSYDKKSZKQN-QMTYFTJSSA-N -1 3 542.632 6.839 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000097955631 553832080 /nfs/dbraw/zinc/83/20/80/553832080.db2.gz ATCIFEOOTWDWKI-GEFUHLBYSA-N -1 3 604.684 6.990 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000097955695 553832867 /nfs/dbraw/zinc/83/28/67/553832867.db2.gz AIEXQUWTZBIGOD-CMJOXMDJSA-N -1 3 532.618 5.468 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097955736 553833550 /nfs/dbraw/zinc/83/35/50/553833550.db2.gz VLSDSOWSMUFISA-WRONEBCDSA-N -1 3 568.695 7.198 50 30 KKEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000097955753 553833618 /nfs/dbraw/zinc/83/36/18/553833618.db2.gz LCJYVBRZRSVTIK-AKJBCIBTSA-N -1 3 528.605 6.665 50 30 KKEAHM Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)cc2)c1 ZINC000097956224 553836960 /nfs/dbraw/zinc/83/69/60/553836960.db2.gz TXHJBPAJCGPVTC-HHHXNRCGSA-N -1 3 538.669 7.111 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2cc(-c3nc4ccccc4[nH]3)ccc2C)c1[O-] ZINC000097962683 553885091 /nfs/dbraw/zinc/88/50/91/553885091.db2.gz OSOGJFMREYPUJV-RPPGKUMJSA-N -1 3 529.232 6.918 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097967049 553913598 /nfs/dbraw/zinc/91/35/98/553913598.db2.gz SRJYUNQNNFYQML-DEOSSOPVSA-N -1 3 560.672 6.192 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097967273 553916193 /nfs/dbraw/zinc/91/61/93/553916193.db2.gz GHOPCFOADZDUFM-PRAQEBQASA-N -1 3 598.721 7.207 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccc(OCCC(C)C)c2)nc1C ZINC000097967393 553918110 /nfs/dbraw/zinc/91/81/10/553918110.db2.gz KHWWPQWROSHUGV-QLXKLKPCSA-N -1 3 560.672 6.185 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097967680 553921711 /nfs/dbraw/zinc/92/17/11/553921711.db2.gz SYYMIMMIEKLIHB-SONOPUAISA-N -1 3 584.694 6.817 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097967749 553922803 /nfs/dbraw/zinc/92/28/03/553922803.db2.gz HNNMPCKKTLHDPD-JMQGSBJISA-N -1 3 568.651 6.366 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1 ZINC000097967780 553923002 /nfs/dbraw/zinc/92/30/02/553923002.db2.gz ANYVRNIVOJHQBM-RIPCNWKXSA-N -1 3 662.764 7.779 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1 ZINC000097967781 553923168 /nfs/dbraw/zinc/92/31/68/553923168.db2.gz ANYVRNIVOJHQBM-GMWXTNTRSA-N -1 3 662.764 7.779 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097967866 553924667 /nfs/dbraw/zinc/92/46/67/553924667.db2.gz SNNNYJBWVRNLER-MUUNZHRXSA-N -1 3 584.650 6.122 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097969147 553936851 /nfs/dbraw/zinc/93/68/51/553936851.db2.gz YTHUMWWYMOGPCI-CRYYWNKWSA-N -1 3 556.640 6.200 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097969146 553937046 /nfs/dbraw/zinc/93/70/46/553937046.db2.gz YTHUMWWYMOGPCI-XGCWNURASA-N -1 3 556.640 6.200 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(OCc4ccccc4)cc3)nc2c(C)c1 ZINC000097969176 553937562 /nfs/dbraw/zinc/93/75/62/553937562.db2.gz LHNZIVSRQHGGMV-WJOKGBTCSA-N -1 3 604.684 7.046 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097969207 553937725 /nfs/dbraw/zinc/93/77/25/553937725.db2.gz ZWQVZTWMCZGSOH-QJWGWKRISA-N -1 3 628.747 7.379 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097969252 553938683 /nfs/dbraw/zinc/93/86/83/553938683.db2.gz MPICMOCLCBGXDP-JMQGSBJISA-N -1 3 570.667 6.590 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097969344 553940250 /nfs/dbraw/zinc/94/02/50/553940250.db2.gz DNFMFETXZLXHDJ-VKGTZQKMSA-N -1 3 554.668 6.808 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969383 553940379 /nfs/dbraw/zinc/94/03/79/553940379.db2.gz ADUIMXAYCUMVKC-PMERELPUSA-N -1 3 614.720 7.045 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097969713 553943761 /nfs/dbraw/zinc/94/37/61/553943761.db2.gz UQRHJUPLFOVOGR-CBZJRKILSA-N -1 3 556.640 6.118 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000097969759 553944499 /nfs/dbraw/zinc/94/44/99/553944499.db2.gz YVYAOIAJNXIAIN-AFJIDDCJSA-N -1 3 568.695 7.136 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000097969784 553944971 /nfs/dbraw/zinc/94/49/71/553944971.db2.gz QBRQTJXJXWANIU-OHWKKVTOSA-N -1 3 646.765 7.997 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000097970223 553951331 /nfs/dbraw/zinc/95/13/31/553951331.db2.gz BYRZQMYNSNSTJW-ADXZGYQBSA-N -1 3 584.694 6.836 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000097970260 553951543 /nfs/dbraw/zinc/95/15/43/553951543.db2.gz SCCQWLJYDLEKDJ-BGOLNKOXSA-N -1 3 588.685 7.290 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000097970314 553952414 /nfs/dbraw/zinc/95/24/14/553952414.db2.gz PIXNNCFZLJJBGW-GFJKYASSSA-N -1 3 618.711 7.380 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097970334 553953004 /nfs/dbraw/zinc/95/30/04/553953004.db2.gz NNGGFUBNPWOUDQ-DFXYEROKSA-N -1 3 582.722 7.588 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097970380 553953210 /nfs/dbraw/zinc/95/32/10/553953210.db2.gz SQHOOHGSQFWUEC-PMERELPUSA-N -1 3 636.770 7.762 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970384 553953371 /nfs/dbraw/zinc/95/33/71/553953371.db2.gz KFECRSFUEKRBRF-CBZJRKILSA-N -1 3 556.640 6.037 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000097970536 553955586 /nfs/dbraw/zinc/95/55/86/553955586.db2.gz LVHQGMSWFNPGNZ-RKOGDMNLSA-N -1 3 572.639 5.819 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000033358440 553955691 /nfs/dbraw/zinc/95/56/91/553955691.db2.gz ROBLFUDGKWWUMO-WINIVTDRSA-N -1 3 616.574 6.220 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097970626 553956827 /nfs/dbraw/zinc/95/68/27/553956827.db2.gz WDBFLAWGLSOKPX-KEEVHDRGSA-N -1 3 598.721 7.289 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000097970671 553957211 /nfs/dbraw/zinc/95/72/11/553957211.db2.gz VKINNUVWUPTWEM-KATKFWMUSA-N -1 3 632.738 7.607 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCCC(C)C ZINC000097970727 553958038 /nfs/dbraw/zinc/95/80/38/553958038.db2.gz QVRWSTINTZPUET-GEFUHLBYSA-N -1 3 628.747 7.235 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1[O-] ZINC000097970984 553960216 /nfs/dbraw/zinc/96/02/16/553960216.db2.gz SHOFXJQHOOYZOW-PUAOIOHZSA-N -1 3 564.432 5.308 50 30 KKEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1[O-] ZINC000097970983 553960326 /nfs/dbraw/zinc/96/03/26/553960326.db2.gz SHOFXJQHOOYZOW-LMKMVOKYSA-N -1 3 564.432 5.308 50 30 KKEAHM COc1cc(S(=O)(=O)O[C@]2(c3ccc(C(F)(F)F)cc3)[N-]c3ccccc3N2S(=O)(=O)c2ccc(Cl)c(OC)c2)ccc1Cl ZINC000098005062 554056487 /nfs/dbraw/zinc/05/64/87/554056487.db2.gz LXLBGMZSUBWFJD-MUUNZHRXSA-N -1 3 689.517 6.866 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc(Br)cc1 ZINC000098036830 554121162 /nfs/dbraw/zinc/12/11/62/554121162.db2.gz SFWWHBRMIXKFCW-AOMKIAJQSA-N -1 3 518.436 5.948 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000098047989 554158353 /nfs/dbraw/zinc/15/83/53/554158353.db2.gz WJVDFKQPGOFNKY-MYYSRTQBSA-N -1 3 530.602 5.325 50 30 KKEAHM COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000098050149 554172597 /nfs/dbraw/zinc/17/25/97/554172597.db2.gz GWZIUTNHKDLYIB-SLQAJWMNSA-N -1 3 526.430 7.384 50 30 KKEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000098050345 554173933 /nfs/dbraw/zinc/17/39/33/554173933.db2.gz ATHCKGPPIMQGDJ-DEOSSOPVSA-N -1 3 560.672 6.192 50 30 KKEAHM O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1)c1ccc(/N=C/c2ccccc2O)cc1 ZINC000100036352 554190905 /nfs/dbraw/zinc/19/09/05/554190905.db2.gz APBZPSJXVITHGN-LPHFKDDMSA-N -1 3 535.419 6.194 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000100079613 554206027 /nfs/dbraw/zinc/20/60/27/554206027.db2.gz AZFAUORCPLFXHF-PPHZAIPVSA-N -1 3 566.492 6.401 50 30 biogenic,in-vitro KKEAHM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000100241710 554260717 /nfs/dbraw/zinc/26/07/17/554260717.db2.gz CKOVNHQXOXCNQX-AZYSCILLSA-N -1 3 504.380 6.030 50 30 KKEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000100241710 554260719 /nfs/dbraw/zinc/26/07/19/554260719.db2.gz CKOVNHQXOXCNQX-AZYSCILLSA-N -1 3 504.380 6.030 50 30 KKEAHM COc1ccc(/N=C2/S/C(=C\c3cc(I)c([O-])c(OC)c3)C(=O)N2CC(C)C)cc1 ZINC000100260253 554265248 /nfs/dbraw/zinc/26/52/48/554265248.db2.gz ORJXHZPMXHECMQ-YVQDBNNVSA-N -1 3 538.407 5.274 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000053292184 554332276 /nfs/dbraw/zinc/33/22/76/554332276.db2.gz YTAGSVRILBNVHR-JOCHJYFZSA-N -1 3 519.420 6.459 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000053305758 554332882 /nfs/dbraw/zinc/33/28/82/554332882.db2.gz RFCXRLLVQZFEHL-DEOSSOPVSA-N -1 3 563.473 6.857 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000053307522 554335077 /nfs/dbraw/zinc/33/50/77/554335077.db2.gz ZJDIFWPCSAKQJT-CBZJRKILSA-N -1 3 556.640 6.124 50 30 KKEAHM COc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2ccc(I)cc2)ccc1O ZINC000053319384 554337489 /nfs/dbraw/zinc/33/74/89/554337489.db2.gz OGOFNGRFCNQWFT-DVXZFRMZSA-N -1 3 553.352 5.188 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccc(I)cc2)ccc1O ZINC000053319384 554337492 /nfs/dbraw/zinc/33/74/92/554337492.db2.gz OGOFNGRFCNQWFT-DVXZFRMZSA-N -1 3 553.352 5.188 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000053319532 554338645 /nfs/dbraw/zinc/33/86/45/554338645.db2.gz SPKSJKUFLQCGSW-NDEPHWFRSA-N -1 3 570.667 6.728 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(Br)cc3)nc2c(C)c1 ZINC000053332523 554339078 /nfs/dbraw/zinc/33/90/78/554339078.db2.gz HDDYFAXHNWBCIC-LMKMVOKYSA-N -1 3 575.484 6.782 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053334637 554340206 /nfs/dbraw/zinc/34/02/06/554340206.db2.gz CKYUGYJXNRDXAJ-RUZDIDTESA-N -1 3 528.586 5.476 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000053335301 554340597 /nfs/dbraw/zinc/34/05/97/554340597.db2.gz UQRHJUPLFOVOGR-XGCWNURASA-N -1 3 556.640 6.118 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1OC ZINC000053335356 554341026 /nfs/dbraw/zinc/34/10/26/554341026.db2.gz GIJJZSCGUGKXFS-SANMLTNESA-N -1 3 528.630 6.357 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053335329 554341101 /nfs/dbraw/zinc/34/11/01/554341101.db2.gz ZOUKDWXFTLEJEM-ACSYHNTCSA-N -1 3 568.695 7.198 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053335329 554341104 /nfs/dbraw/zinc/34/11/04/554341104.db2.gz ZOUKDWXFTLEJEM-ACSYHNTCSA-N -1 3 568.695 7.198 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053336935 554341744 /nfs/dbraw/zinc/34/17/44/554341744.db2.gz FIKQYEHUJIPPAK-HHHXNRCGSA-N -1 3 542.657 6.802 50 30 KKEAHM CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053336935 554341748 /nfs/dbraw/zinc/34/17/48/554341748.db2.gz FIKQYEHUJIPPAK-HHHXNRCGSA-N -1 3 542.657 6.802 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053336931 554341806 /nfs/dbraw/zinc/34/18/06/554341806.db2.gz FIKQYEHUJIPPAK-MHZLTWQESA-N -1 3 542.657 6.802 50 30 KKEAHM CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053336931 554341810 /nfs/dbraw/zinc/34/18/10/554341810.db2.gz FIKQYEHUJIPPAK-MHZLTWQESA-N -1 3 542.657 6.802 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000053336950 554341871 /nfs/dbraw/zinc/34/18/71/554341871.db2.gz YZQWXGBTXIVNCL-RUZDIDTESA-N -1 3 530.602 5.667 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000053337631 554342328 /nfs/dbraw/zinc/34/23/28/554342328.db2.gz WWYFWOHMVRIIKD-JMQGSBJISA-N -1 3 568.651 6.366 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000053340416 554344231 /nfs/dbraw/zinc/34/42/31/554344231.db2.gz HSOIHINZNUROPX-SANMLTNESA-N -1 3 542.657 6.784 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000053340547 554344264 /nfs/dbraw/zinc/34/42/64/554344264.db2.gz DHZIDYRXXMNOBR-VTJDKEBTSA-N -1 3 552.324 5.382 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])C=Cc1ccccc1 ZINC000053340547 554344266 /nfs/dbraw/zinc/34/42/66/554344266.db2.gz DHZIDYRXXMNOBR-VTJDKEBTSA-N -1 3 552.324 5.382 50 30 KKEAHM [O-]c1ccc2ccccc2c1/C=N/c1ccc(-c2ccc(/N=C/c3c(O)ccc4ccccc43)c3ccccc32)c2ccccc12 ZINC000100484102 554402107 /nfs/dbraw/zinc/40/21/07/554402107.db2.gz ANDGVWLCAZMWHI-PJUICVFASA-N -1 3 592.698 10.879 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000100553117 554415414 /nfs/dbraw/zinc/41/54/14/554415414.db2.gz PGYQQEYWYHVHOW-OVBXVEMXSA-N -1 3 584.507 6.265 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100557469 554416936 /nfs/dbraw/zinc/41/69/36/554416936.db2.gz FMTVNPGDULBHRC-WXTAPIANSA-N -1 3 620.993 6.865 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000100564879 554419405 /nfs/dbraw/zinc/41/94/05/554419405.db2.gz BYWFUOMQBBBQDB-YUDQIZAISA-N -1 3 602.525 6.701 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000100581866 554425052 /nfs/dbraw/zinc/42/50/52/554425052.db2.gz KUGJLGNERNTKLS-CRICUBBOSA-N -1 3 606.966 6.475 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000100581873 554425069 /nfs/dbraw/zinc/42/50/69/554425069.db2.gz KUGJLGNERNTKLS-SSOJOUAXSA-N -1 3 606.966 6.475 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000059706307 554426014 /nfs/dbraw/zinc/42/60/14/554426014.db2.gz MREUJAHYIJDZSX-RCRUUEGKSA-N -1 3 618.524 6.537 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000059706314 554426023 /nfs/dbraw/zinc/42/60/23/554426023.db2.gz NQNFBJVDSBFERH-HMILPKGGSA-N -1 3 614.964 7.444 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000059706315 554426031 /nfs/dbraw/zinc/42/60/31/554426031.db2.gz NQNFBJVDSBFERH-GDJIYFAZSA-N -1 3 614.964 7.444 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000059736052 554427682 /nfs/dbraw/zinc/42/76/82/554427682.db2.gz JUFFINRUMGEZRW-VWLOTQADSA-N -1 3 570.480 5.780 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000100602736 554431837 /nfs/dbraw/zinc/43/18/37/554431837.db2.gz UBVSOTFFPHYZSG-XMMPIXPASA-N -1 3 539.470 6.105 50 30 KKEAHM COC(=O)c1[n-]c(C(=O)OC)c(CC(F)(F)C(F)(F)C(F)(F)F)c1CC(F)(F)C(F)(F)C(F)(F)F ZINC000100661332 554438840 /nfs/dbraw/zinc/43/88/40/554438840.db2.gz PONVDORSGFCLMV-UHFFFAOYSA-N -1 3 547.239 5.339 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000100691561 554450115 /nfs/dbraw/zinc/45/01/15/554450115.db2.gz OBBARAORXXPLLL-UZTOHYMASA-N -1 3 572.123 6.111 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000101204551 554674599 /nfs/dbraw/zinc/67/45/99/554674599.db2.gz DYABTWZZEFCGBA-WHLCRQNOSA-N -1 3 630.532 5.512 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000101218422 554685489 /nfs/dbraw/zinc/68/54/89/554685489.db2.gz AOBFIWQULBMMTC-MYUZEXMDSA-N -1 3 632.573 5.838 50 30 KKEAHM C=CCn1c(=O)c2c(nc1SCc1nc3c(c(=O)[n-]1)C1(CCCC1)Cc1ccccc1-3)-c1ccccc1CC21CCCCC1 ZINC000101232329 554689606 /nfs/dbraw/zinc/68/96/06/554689606.db2.gz VQFVDOLUDAHSSD-UHFFFAOYSA-N -1 3 602.804 7.677 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(CC)cc2)nc1C ZINC000101277838 554704236 /nfs/dbraw/zinc/70/42/36/554704236.db2.gz ZAPIVHLAAULHRM-AYWGPLOBSA-N -1 3 532.618 5.300 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000101299762 554713266 /nfs/dbraw/zinc/71/32/66/554713266.db2.gz IWAUXYIKNSLHME-CJJGVWJISA-N -1 3 542.613 5.813 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000101313477 554721862 /nfs/dbraw/zinc/72/18/62/554721862.db2.gz JVRMZLKKRZTCEV-IUKMQXEJSA-N -1 3 512.587 5.804 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000101316537 554723582 /nfs/dbraw/zinc/72/35/82/554723582.db2.gz UWQIMHXEIRGFHI-CZNAVJSXSA-N -1 3 542.613 5.813 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000102052588 554871964 /nfs/dbraw/zinc/87/19/64/554871964.db2.gz ASQQFOANBRCAIA-SIBVEZHUSA-N -1 3 538.560 5.049 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc(OC(F)(F)F)cc1 ZINC000102055171 554872663 /nfs/dbraw/zinc/87/26/63/554872663.db2.gz LLZFROOGVPLWNQ-AOMKIAJQSA-N -1 3 523.536 6.084 50 30 KKEAHM CCCCCCCCn1c(COc2ccc(Br)cc2)nnc1SCc1nc2c3ccccc3oc2c(=O)[n-]1 ZINC000102221403 554899348 /nfs/dbraw/zinc/89/93/48/554899348.db2.gz BAVMXGJESVTYIT-UHFFFAOYSA-N -1 3 596.551 7.255 50 30 KKEAHM CCC(C)(C)[C@@H]1CCc2sc3ncnc(NN=Cc4cc(Br)cc(Br)c4[O-])c3c2C1 ZINC000102304480 554908908 /nfs/dbraw/zinc/90/89/08/554908908.db2.gz AGSYYQMKPICIEZ-JKJOSHCESA-N -1 3 552.336 6.909 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102485547 554938270 /nfs/dbraw/zinc/93/82/70/554938270.db2.gz KMJLJGIWKIUUCZ-KQAPWQHSSA-N -1 3 514.603 5.947 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000102486048 554938339 /nfs/dbraw/zinc/93/83/39/554938339.db2.gz JWJQISJDCVJMOK-UUALVTFQSA-N -1 3 582.678 6.314 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2OC)cc1 ZINC000102497976 554941353 /nfs/dbraw/zinc/94/13/53/554941353.db2.gz LOIUCDARSFSYJN-NXLSWJSLSA-N -1 3 500.576 5.638 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)c(C)c2)[C@H]1c1cccc(Br)c1 ZINC000102506445 554944559 /nfs/dbraw/zinc/94/45/59/554944559.db2.gz IBHMEEXIVIBLNP-DFXXOVSGSA-N -1 3 577.519 6.100 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102513226 554947011 /nfs/dbraw/zinc/94/70/11/554947011.db2.gz DMCVBSVKLXTYOS-ZZIWUOEGSA-N -1 3 502.567 6.077 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000102532741 554954454 /nfs/dbraw/zinc/95/44/54/554954454.db2.gz CTIKGWRTKHUYCT-KQAPWQHSSA-N -1 3 544.629 5.874 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102533505 554954772 /nfs/dbraw/zinc/95/47/72/554954772.db2.gz AGSYFPKWGLTRJD-SBXHHDGASA-N -1 3 500.576 5.720 50 30 KKEAHM O=C(C1=C([O-])C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Br)cc1 ZINC000102533173 554954813 /nfs/dbraw/zinc/95/48/13/554954813.db2.gz ZRBSFDMRVFWRQF-YDJIHCHBSA-N -1 3 535.225 5.464 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(Cl)c3)sc2c1 ZINC000102546667 554959525 /nfs/dbraw/zinc/95/95/25/554959525.db2.gz QMJJHSVWTXLMMS-HALAOQOWSA-N -1 3 517.006 6.208 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000102547534 554959946 /nfs/dbraw/zinc/95/99/46/554959946.db2.gz RHDNGQLAVGJGME-ZTLVYLBESA-N -1 3 541.585 5.771 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000102552964 554962796 /nfs/dbraw/zinc/96/27/96/554962796.db2.gz BFAWFCZXXIBMCL-VGZNNGDKSA-N -1 3 598.721 7.070 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000102554077 554963371 /nfs/dbraw/zinc/96/33/71/554963371.db2.gz MFIOCYLUGPBFDX-NXLSVDECSA-N -1 3 614.720 6.832 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102554411 554963737 /nfs/dbraw/zinc/96/37/37/554963737.db2.gz SIBMBKMCRRABMQ-CZNAVJSXSA-N -1 3 528.630 6.372 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102561419 554968272 /nfs/dbraw/zinc/96/82/72/554968272.db2.gz ICJBSHULJCAZFF-DDLSXHCZSA-N -1 3 598.721 7.132 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102563548 554969139 /nfs/dbraw/zinc/96/91/39/554969139.db2.gz YXEUHKLEMZFMIR-CZNAVJSXSA-N -1 3 558.612 5.410 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102649576 554995072 /nfs/dbraw/zinc/99/50/72/554995072.db2.gz JRXMEKUHXKDWEB-CSFOGAFKSA-N -1 3 552.324 5.382 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])C=Cc1ccccc1 ZINC000102649576 554995075 /nfs/dbraw/zinc/99/50/75/554995075.db2.gz JRXMEKUHXKDWEB-CSFOGAFKSA-N -1 3 552.324 5.382 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102650908 554995599 /nfs/dbraw/zinc/99/55/99/554995599.db2.gz DWXADWUZUJCYGA-LAOGWUEASA-N -1 3 540.641 6.262 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000102651333 554995870 /nfs/dbraw/zinc/99/58/70/554995870.db2.gz RHDNGQLAVGJGME-RKQXULEVSA-N -1 3 541.585 5.771 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102652276 554996540 /nfs/dbraw/zinc/99/65/40/554996540.db2.gz DTHIODGYPLTDIV-NYFCFKJUSA-N -1 3 600.693 6.442 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102652417 554996582 /nfs/dbraw/zinc/99/65/82/554996582.db2.gz UFNUIJGCQJZVHC-DFXXOVSGSA-N -1 3 570.667 6.571 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102653069 554997172 /nfs/dbraw/zinc/99/71/72/554997172.db2.gz LNHZPCFIJGPVSW-VMFRQMAUSA-N -1 3 554.668 6.733 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102654653 554997759 /nfs/dbraw/zinc/99/77/59/554997759.db2.gz MESFOXYNDGTVDM-ROBPHKHBSA-N -1 3 540.641 6.343 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000102655698 554998312 /nfs/dbraw/zinc/99/83/12/554998312.db2.gz BNMMBKYWTOHHDV-RGKNCCAESA-N -1 3 586.666 5.889 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000102665704 555001693 /nfs/dbraw/zinc/00/16/93/555001693.db2.gz MJECKADPLYITDS-IYGWJSLMSA-N -1 3 504.608 5.662 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102691537 555008616 /nfs/dbraw/zinc/00/86/16/555008616.db2.gz VVXSKCZHYOYEPH-IUKMQXEJSA-N -1 3 530.602 5.565 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102706162 555014612 /nfs/dbraw/zinc/01/46/12/555014612.db2.gz PAYNYEPXUNPBGQ-IUKMQXEJSA-N -1 3 514.622 6.922 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000102706526 555015097 /nfs/dbraw/zinc/01/50/97/555015097.db2.gz ZAANQVHICSCWLU-UVDRRRQGSA-N -1 3 519.022 6.510 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(Br)cc3)sc2c1 ZINC000102707122 555015355 /nfs/dbraw/zinc/01/53/55/555015355.db2.gz ZFULHIDTPGZWOL-HOGKFDNTSA-N -1 3 519.420 6.248 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC(C)C)cc2)cc1C ZINC000102707339 555015396 /nfs/dbraw/zinc/01/53/96/555015396.db2.gz UIOFJKRFXBLIFH-CJJGVWJISA-N -1 3 528.630 6.335 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102708088 555015609 /nfs/dbraw/zinc/01/56/09/555015609.db2.gz QEIAZMUIVVDUOB-UUALVTFQSA-N -1 3 540.685 7.181 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102708088 555015611 /nfs/dbraw/zinc/01/56/11/555015611.db2.gz QEIAZMUIVVDUOB-UUALVTFQSA-N -1 3 540.685 7.181 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102709608 555016075 /nfs/dbraw/zinc/01/60/75/555016075.db2.gz ILGWGLBQMURWDJ-CJJGVWJISA-N -1 3 544.629 6.037 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102709613 555016175 /nfs/dbraw/zinc/01/61/75/555016175.db2.gz ILGWGLBQMURWDJ-CZNAVJSXSA-N -1 3 544.629 6.037 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cc(OC)ccc2OC)c1 ZINC000102719907 555019926 /nfs/dbraw/zinc/01/99/26/555019926.db2.gz VHWMRZFNTWMMQW-KQAPWQHSSA-N -1 3 530.602 5.565 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102726153 555021923 /nfs/dbraw/zinc/02/19/23/555021923.db2.gz QUQBOCDOFIIELX-CJJGVWJISA-N -1 3 528.630 6.337 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(OC(C)C)cc3)sc2c1 ZINC000102730832 555023565 /nfs/dbraw/zinc/02/35/65/555023565.db2.gz KOSGXLGFYKICPH-CJJGVWJISA-N -1 3 512.631 6.581 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102734128 555024588 /nfs/dbraw/zinc/02/45/88/555024588.db2.gz WIUSWSXXNPMSNI-CZNAVJSXSA-N -1 3 528.630 6.337 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102734097 555024640 /nfs/dbraw/zinc/02/46/40/555024640.db2.gz DMMPIRKQADKBTM-CJJGVWJISA-N -1 3 526.658 6.791 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102734097 555024642 /nfs/dbraw/zinc/02/46/42/555024642.db2.gz DMMPIRKQADKBTM-CJJGVWJISA-N -1 3 526.658 6.791 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)nc2c(C)c1 ZINC000102735503 555025500 /nfs/dbraw/zinc/02/55/00/555025500.db2.gz SZBRRYZANGIISY-AZIATFRCSA-N -1 3 602.712 7.442 50 30 KKEAHM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770861 555058505 /nfs/dbraw/zinc/05/85/05/555058505.db2.gz IGBOMNQGXZSGGH-SSELITHESA-N -1 3 559.087 7.197 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102770886 555058676 /nfs/dbraw/zinc/05/86/76/555058676.db2.gz IGFZLPZHMTWSQQ-DDLGZMGRSA-N -1 3 552.696 7.160 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102770886 555058680 /nfs/dbraw/zinc/05/86/80/555058680.db2.gz IGFZLPZHMTWSQQ-DDLGZMGRSA-N -1 3 552.696 7.160 50 30 KKEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000102770922 555058690 /nfs/dbraw/zinc/05/86/90/555058690.db2.gz RLIBNWNQZBNIAR-SSELITHESA-N -1 3 545.060 7.023 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102770998 555059082 /nfs/dbraw/zinc/05/90/82/555059082.db2.gz SDQVOKRJKRZQHH-SASZYUHJSA-N -1 3 538.669 6.986 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102770998 555059083 /nfs/dbraw/zinc/05/90/83/555059083.db2.gz SDQVOKRJKRZQHH-SASZYUHJSA-N -1 3 538.669 6.986 50 30 KKEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000102771011 555059110 /nfs/dbraw/zinc/05/91/10/555059110.db2.gz VJMSMBROSDCHSE-HALAOQOWSA-N -1 3 517.006 6.208 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(Cl)cc3)sc2c1 ZINC000102771054 555059304 /nfs/dbraw/zinc/05/93/04/555059304.db2.gz MBJZNLIDCLIYCQ-WRPQUVRJSA-N -1 3 517.006 6.208 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102771336 555060372 /nfs/dbraw/zinc/06/03/72/555060372.db2.gz SLNZQTBQQJFPDY-AIKCTZLLSA-N -1 3 527.558 5.463 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000102771332 555060409 /nfs/dbraw/zinc/06/04/09/555060409.db2.gz ADPNXSATEHZAJK-NIOKHIIOSA-N -1 3 531.033 6.516 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102856578 555088044 /nfs/dbraw/zinc/08/80/44/555088044.db2.gz VQXVDILTZBPLMR-DHJMZRGKSA-N -1 3 574.655 5.964 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102857509 555088801 /nfs/dbraw/zinc/08/88/01/555088801.db2.gz BLCLCAWGIAPBMQ-CJJGVWJISA-N -1 3 512.631 6.753 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102857509 555088803 /nfs/dbraw/zinc/08/88/03/555088803.db2.gz BLCLCAWGIAPBMQ-CJJGVWJISA-N -1 3 512.631 6.753 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102861603 555091482 /nfs/dbraw/zinc/09/14/82/555091482.db2.gz KTAKARHYGNUMAE-BUANBSPESA-N -1 3 549.446 6.311 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102862380 555092250 /nfs/dbraw/zinc/09/22/50/555092250.db2.gz NUUWVHORENNYLX-CZNAVJSXSA-N -1 3 542.657 6.627 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102863372 555093303 /nfs/dbraw/zinc/09/33/03/555093303.db2.gz DLWZBESOHXRPLD-CJJGVWJISA-N -1 3 542.657 6.627 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102867042 555096370 /nfs/dbraw/zinc/09/63/70/555096370.db2.gz FOPJYARJLDLORN-FPRSLYQBSA-N -1 3 570.667 6.352 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000102866873 555096431 /nfs/dbraw/zinc/09/64/31/555096431.db2.gz AHEMDIMHMSFVOL-HTUFKCTLSA-N -1 3 542.613 5.653 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102867044 555096468 /nfs/dbraw/zinc/09/64/68/555096468.db2.gz FOPJYARJLDLORN-WKUSSTJHSA-N -1 3 570.667 6.352 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102867323 555096742 /nfs/dbraw/zinc/09/67/42/555096742.db2.gz INOQUTBQBYJUQU-IUKMQXEJSA-N -1 3 528.586 5.401 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102868060 555097665 /nfs/dbraw/zinc/09/76/65/555097665.db2.gz SWTVADLJTFQIAT-XGHLFYEISA-N -1 3 526.614 5.871 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102868060 555097668 /nfs/dbraw/zinc/09/76/68/555097668.db2.gz SWTVADLJTFQIAT-XGHLFYEISA-N -1 3 526.614 5.871 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000102869896 555099817 /nfs/dbraw/zinc/09/98/17/555099817.db2.gz MJIBKGXUHNYANO-MIOXIQPJSA-N -1 3 624.759 7.439 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102876000 555105816 /nfs/dbraw/zinc/10/58/16/555105816.db2.gz QGTCRSJEPREWDC-IUKMQXEJSA-N -1 3 530.621 6.758 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102878501 555107841 /nfs/dbraw/zinc/10/78/41/555107841.db2.gz HEWXQBGBNPMSMB-AYWGPLOBSA-N -1 3 508.368 5.483 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102881496 555110058 /nfs/dbraw/zinc/11/00/58/555110058.db2.gz PRIXDZSCKPDKAO-GAPOMRBKSA-N -1 3 544.629 5.955 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Br)cc1 ZINC000102882362 555110792 /nfs/dbraw/zinc/11/07/92/555110792.db2.gz KFKNSIWDWJZLHF-NPJIAGGLSA-N -1 3 543.502 5.556 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(O)c(OCC)c3)sc2c1 ZINC000102886255 555116635 /nfs/dbraw/zinc/11/66/35/555116635.db2.gz SSSVFQUORNPMHA-BGLRTBKGSA-N -1 3 572.639 5.749 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102886643 555117240 /nfs/dbraw/zinc/11/72/40/555117240.db2.gz BYFNZARDCCOXRA-RFAFYKRUSA-N -1 3 542.613 5.653 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000102887065 555117800 /nfs/dbraw/zinc/11/78/00/555117800.db2.gz JZJGRYSKRWGPNW-YZUJGMDRSA-N -1 3 590.657 7.047 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102887244 555118386 /nfs/dbraw/zinc/11/83/86/555118386.db2.gz RTHQXQUYQWGYDB-LLRJPKBTSA-N -1 3 598.721 7.050 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102888345 555121392 /nfs/dbraw/zinc/12/13/92/555121392.db2.gz NBSOEEJUHDOXQV-HYVCFMKYSA-N -1 3 584.694 6.742 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102888354 555121449 /nfs/dbraw/zinc/12/14/49/555121449.db2.gz RSYXPQOEMXIMBO-DHJMZRGKSA-N -1 3 542.613 5.709 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102888338 555121568 /nfs/dbraw/zinc/12/15/68/555121568.db2.gz NBSOEEJUHDOXQV-LHKMDIPOSA-N -1 3 584.694 6.742 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000102889739 555124171 /nfs/dbraw/zinc/12/41/71/555124171.db2.gz SMDXLISVZLECHP-HYVCFMKYSA-N -1 3 584.694 6.824 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889936 555124842 /nfs/dbraw/zinc/12/48/42/555124842.db2.gz UWCZCKDWXQRFAB-YENBHRBSSA-N -1 3 568.695 7.042 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889936 555124843 /nfs/dbraw/zinc/12/48/43/555124843.db2.gz UWCZCKDWXQRFAB-YENBHRBSSA-N -1 3 568.695 7.042 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102890158 555125109 /nfs/dbraw/zinc/12/51/09/555125109.db2.gz HNWRCUJOIKYFRQ-NPJIAGGLSA-N -1 3 528.586 5.265 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102891534 555127472 /nfs/dbraw/zinc/12/74/72/555127472.db2.gz PMPDUNJRHKAXAB-JUQULXIISA-N -1 3 556.640 5.880 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102893989 555131911 /nfs/dbraw/zinc/13/19/11/555131911.db2.gz KKPWALZUXYAKGA-NPJIAGGLSA-N -1 3 560.628 5.519 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102895053 555133578 /nfs/dbraw/zinc/13/35/78/555133578.db2.gz CQPSKRMPVMJZKL-VZHVMDKCSA-N -1 3 572.639 5.662 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102894950 555133591 /nfs/dbraw/zinc/13/35/91/555133591.db2.gz GKRGJUMFTXSWCZ-IQKFOVTFSA-N -1 3 600.693 6.498 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102896782 555136840 /nfs/dbraw/zinc/13/68/40/555136840.db2.gz OXADDQXORPTXFI-RXDXAXPSSA-N -1 3 572.639 5.718 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102897184 555137576 /nfs/dbraw/zinc/13/75/76/555137576.db2.gz MMWRZLYIGBJROA-UJWLLDLUSA-N -1 3 542.613 5.653 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102930557 555157355 /nfs/dbraw/zinc/15/73/55/555157355.db2.gz OLVONWKSHWUYRE-NXLSWJSLSA-N -1 3 516.575 5.257 50 30 KKEAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC3=C(NC(=O)c4ccc(Cl)cc4)C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000102942852 555170797 /nfs/dbraw/zinc/17/07/97/555170797.db2.gz IZVNYHKWTFMULA-UHFFFAOYSA-N -1 3 572.042 5.582 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nc4nc(-c5ccccc5)cc(C(F)(F)F)n4c3Cl)sc2C1 ZINC000137016941 571449880 /nfs/dbraw/zinc/44/98/80/571449880.db2.gz HTJCZWFXEWODDU-OAHLLOKOSA-N -1 3 558.029 7.405 50 30 KKEAHM COc1ccc(C(O[C@H]2C[C@H](n3cnc4c3nc[n-]c4=O)O[C@@H]2CO[P@@](=O)(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000150344946 571459624 /nfs/dbraw/zinc/45/96/24/571459624.db2.gz NWEBHSTVAZOVAY-ASZHFMAFSA-N -1 3 770.824 7.388 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(Oc3ccc(/N=C/c4c(O)c(OC)cc(Br)c4Br)cc3)cc2)c1[O-] ZINC000150352503 571462501 /nfs/dbraw/zinc/46/25/01/571462501.db2.gz KEJQZSVRIBKZLX-AWNSZPOUSA-N -1 3 784.093 9.459 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000150435418 571495567 /nfs/dbraw/zinc/49/55/67/571495567.db2.gz KMDPUFFMEZVRFZ-JQOJAKJKSA-N -1 3 646.765 7.841 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000150457804 571505373 /nfs/dbraw/zinc/50/53/73/571505373.db2.gz NQMFODSZYHMXAP-XMNHVCEGSA-N -1 3 634.710 6.898 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000150466725 571508111 /nfs/dbraw/zinc/50/81/11/571508111.db2.gz NDVKOHRAFCYAJZ-DPOYVYBFSA-N -1 3 632.738 7.450 50 30 KKEAHM O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)c(Nc2ccc(/N=C/c3ccccc3[O-])cc2)cc1Nc1ccccc1 ZINC000150489293 571516792 /nfs/dbraw/zinc/51/67/92/571516792.db2.gz GVJKVMJDFXTWKV-ODQASSKESA-N -1 3 656.536 8.102 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150509442 571519551 /nfs/dbraw/zinc/51/95/51/571519551.db2.gz OVYADSCBGFDTPC-ACSYHNTCSA-N -1 3 644.559 5.900 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150509474 571519711 /nfs/dbraw/zinc/51/97/11/571519711.db2.gz XHSQOFXPJDAERL-JPZYQRIQSA-N -1 3 648.550 6.676 50 30 KKEAHM Cn1c([N-]C(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)nc2ccccc21 ZINC000150553347 571520956 /nfs/dbraw/zinc/52/09/56/571520956.db2.gz HXRUUQLDAKKLKH-JQWIXIFHSA-N -1 3 625.235 6.384 50 30 KKEAHM Cc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000170620712 571562675 /nfs/dbraw/zinc/56/26/75/571562675.db2.gz RVQGPYWMGTXOPQ-WXFUMESZSA-N -1 3 504.011 5.512 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(Br)c1[O-] ZINC000222389360 571605615 /nfs/dbraw/zinc/60/56/15/571605615.db2.gz GCONIFSZUBVXGN-ADLZZSLISA-N -1 3 586.454 5.386 50 30 KKEAHM COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 ZINC000261491473 572110166 /nfs/dbraw/zinc/11/01/66/572110166.db2.gz AQEZRMHGHHCFOV-UHFFFAOYSA-N -1 3 535.662 5.896 50 30 KKEAHM O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)c(Nc2ccc(N=Cc3ccccc3[O-])cc2)cc1Nc1ccccc1 ZINC000334158576 572153557 /nfs/dbraw/zinc/15/35/57/572153557.db2.gz VRWVHBVLPTYPJO-UHFFFAOYSA-N -1 3 656.536 7.106 50 30 KKEAHM O=C(CSc1nc2ccc(N=Cc3cc(Br)ccc3[O-])cc2s1)Nc1cccc([N+](=O)[O-])c1 ZINC000252589687 572266531 /nfs/dbraw/zinc/26/65/31/572266531.db2.gz AMRDHJWXANXOCD-UHFFFAOYSA-N -1 3 543.424 6.154 50 30 KKEAHM O=C(CSc1nc2ccc(N=Cc3cc(I)ccc3[O-])cc2s1)Nc1ccccc1F ZINC000252611739 572268302 /nfs/dbraw/zinc/26/83/02/572268302.db2.gz IMPBJWAYHLPYDN-UHFFFAOYSA-N -1 3 563.417 6.227 50 30 KKEAHM COc1cc(Br)cc(C=Nc2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)c1[O-] ZINC000252619584 572269245 /nfs/dbraw/zinc/26/92/45/572269245.db2.gz LQNYEQKPDBTKAY-UHFFFAOYSA-N -1 3 583.607 6.980 50 30 KKEAHM [O-]c1ccc(I)cc1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000252622724 572269911 /nfs/dbraw/zinc/26/99/11/572269911.db2.gz OBFZVCLVLCAHAG-UHFFFAOYSA-N -1 3 523.338 5.115 50 30 KKEAHM CCOc1cc(Br)c(Br)c(C=Nc2ccc3oc(-c4ccc(F)cc4F)nc3c2)c1[O-] ZINC000252624112 572270089 /nfs/dbraw/zinc/27/00/89/572270089.db2.gz PGNYZKDGMDPTRJ-UHFFFAOYSA-N -1 3 552.169 7.153 50 30 KKEAHM COc1ccc(CCNC(=O)CSc2nc3ccc(N=Cc4ccccc4[O-])cc3s2)cc1OC ZINC000252626832 572270660 /nfs/dbraw/zinc/27/06/60/572270660.db2.gz RGNFNRJKRDZZOY-UHFFFAOYSA-N -1 3 507.637 5.221 50 30 KKEAHM CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CON=Cc1ccccc1[O-] ZINC000252630451 572271349 /nfs/dbraw/zinc/27/13/49/572271349.db2.gz UZYHIWNDHGVEGO-UHFFFAOYSA-N -1 3 503.374 5.049 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NC=C(Br)Cc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000252630686 572271420 /nfs/dbraw/zinc/27/14/20/572271420.db2.gz VDGHJIDBBDFGHD-LWHLIZPRSA-N -1 3 531.374 6.101 50 30 KKEAHM CCOc1cc(/C=C2/SC(=Nc3cc(C)cc(C)c3)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1[O-] ZINC000252642724 572272580 /nfs/dbraw/zinc/27/25/80/572272580.db2.gz ZOXPBLMXTCSICB-ZNVFLBMQSA-N -1 3 507.055 7.487 50 30 KKEAHM COc1cc(Br)cc(/C=N/C[C@]2(O)CC[C@@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)c1[O-] ZINC000253498216 572292356 /nfs/dbraw/zinc/29/23/56/572292356.db2.gz TVDJZFBATLLPAM-PRZNMREUSA-N -1 3 518.536 6.746 50 30 KKEAHM CCCCCCCCCCCCCCCCN(C)C(=N[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(OC)c(OC)c1 ZINC000254763859 572303502 /nfs/dbraw/zinc/30/35/02/572303502.db2.gz LJGCHYAXFJTARJ-UHFFFAOYSA-N -1 3 618.841 7.665 50 30 KKEAHM Cc1c(Br)c([O-])c(C(C)C)cc1C(c1ccccc1)=C1C=C(C(C)C)C(=O)C(Br)=C1C ZINC000100292231 1069731211 /nfs/dbraw/zinc/73/12/11/1069731211.db2.gz ABHLIEAJDNHHGC-FCQUAONHSA-N -1 3 544.327 8.222 50 30 KKEAHM COc1ccc([N-]S(=O)(=O)c2ccc(/C=C\C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)cc1 ZINC000033540538 1071199165 /nfs/dbraw/zinc/19/91/65/1071199165.db2.gz DWVKTSFESHKYTD-SXGWCWSVSA-N -1 3 507.637 5.350 50 30 KKEAHM COc1cc(/C=C2/CCC/C(=C/c3cc(Br)c(O)c(OC)c3)C2=O)cc(Br)c1[O-] ZINC000097981392 1072838812 /nfs/dbraw/zinc/83/88/12/1072838812.db2.gz SXZQTZGACYKCGH-LRSUZXNRSA-N -1 3 524.205 5.860 50 30 KKEAHM CCN(CC)c1ccc(/C=C2/CCC(C=NN=Cc3c([O-])ccc4ccccc43)=C2N2CCOCC2)cc1 ZINC000254441139 1072855305 /nfs/dbraw/zinc/85/53/05/1072855305.db2.gz DSDBQTXIUYBBLL-HZDMKURQSA-N -1 3 508.666 6.260 50 30 KKEAHM [O-]c1c(/C=N/[C@@H]2CCCC[C@@H]2[NH2+]Cc2cccc(-c3c(F)c(F)c(F)c(F)c3F)c2[O-])cccc1-c1c(F)c(F)c(F)c(F)c1F ZINC001501018249 1072921916 /nfs/dbraw/zinc/92/19/16/1072921916.db2.gz NLJCGFOPEQFWQJ-XOZUKITKSA-N -1 3 656.520 8.343 50 30 KKEAHM C=CCn1c([N-]C(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 ZINC000000636170 551506360 /nfs/dbraw/zinc/50/63/60/551506360.db2.gz DVABFXXYVAIDBD-UHFFFAOYSA-N -1 3 537.395 5.211 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000000666914 551517609 /nfs/dbraw/zinc/51/76/09/551517609.db2.gz OSUWSLKXPZXDPE-WINIVTDRSA-N -1 3 522.041 6.292 50 30 biogenic,in-vitro KKEAHM N#Cc1c([N-]C(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)sc2c1CCCC2 ZINC000000673923 551520343 /nfs/dbraw/zinc/52/03/43/551520343.db2.gz GCWCFRBZUOKZIG-WFASDCNBSA-N -1 3 511.982 6.323 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000000681740 551524588 /nfs/dbraw/zinc/52/45/88/551524588.db2.gz QSGYSFROCRAIND-AKJBCIBTSA-N -1 3 521.411 6.151 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000000703132 551530801 /nfs/dbraw/zinc/53/08/01/551530801.db2.gz CIPNXFRBMRYFJP-SANMLTNESA-N -1 3 570.623 6.468 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000000703131 551530805 /nfs/dbraw/zinc/53/08/05/551530805.db2.gz YQSRTHFTUCXNRW-AREMUKBSSA-N -1 3 540.597 6.547 50 30 KKEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000708171 551532064 /nfs/dbraw/zinc/53/20/64/551532064.db2.gz XZBTYVFFSUNBPD-PEBXRYMYSA-N -1 3 532.818 5.351 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O ZINC000000720180 551536941 /nfs/dbraw/zinc/53/69/41/551536941.db2.gz WZKAILLZMJJXPJ-DEOSSOPVSA-N -1 3 538.394 5.653 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000000729515 551539328 /nfs/dbraw/zinc/53/93/28/551539328.db2.gz ZSEMYKZZOZRERI-DEXQXJORSA-N -1 3 551.039 6.450 50 30 KKEAHM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc(Br)c1[O-] ZINC000000729563 551539487 /nfs/dbraw/zinc/53/94/87/551539487.db2.gz PACIYGJOGWLZGY-WGDIFIGCSA-N -1 3 505.412 6.451 50 30 KKEAHM C[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5ccccc5)cc4C(F)(F)F)c3Cl)sc2C1 ZINC000000845078 551548038 /nfs/dbraw/zinc/54/80/38/551548038.db2.gz DOWMTURSJLUOBB-LBPRGKRZSA-N -1 3 515.948 6.379 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1nn3c(nc(-c4cccs4)cc3C(F)(F)F)c1Cl)CCCC2 ZINC000001197311 551622763 /nfs/dbraw/zinc/62/27/63/551622763.db2.gz LZGUCCWQDOHAIL-UHFFFAOYSA-N -1 3 507.950 6.194 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000001201360 551623343 /nfs/dbraw/zinc/62/33/43/551623343.db2.gz QAFILSKSPCGJCJ-IQGLISFBSA-N -1 3 540.454 5.724 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000001450551 551675602 /nfs/dbraw/zinc/67/56/02/551675602.db2.gz OVEAHTVZWIYANL-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000001450551 551675603 /nfs/dbraw/zinc/67/56/03/551675603.db2.gz OVEAHTVZWIYANL-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000001450363 551675678 /nfs/dbraw/zinc/67/56/78/551675678.db2.gz JRXXMSIAYUOAQO-RUZDIDTESA-N -1 3 546.601 5.422 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000001451414 551675961 /nfs/dbraw/zinc/67/59/61/551675961.db2.gz GJSHMAYULYUFJU-VWLOTQADSA-N -1 3 530.602 5.722 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000001451429 551676017 /nfs/dbraw/zinc/67/60/17/551676017.db2.gz OOPCMSBZBKIBSG-RUZDIDTESA-N -1 3 544.629 5.976 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000001480830 551681832 /nfs/dbraw/zinc/68/18/32/551681832.db2.gz PAPSCMMXNDUQRQ-VWLOTQADSA-N -1 3 530.602 5.804 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000001480829 551681942 /nfs/dbraw/zinc/68/19/42/551681942.db2.gz ORXZEVKOWRKOIK-XMMPIXPASA-N -1 3 530.602 5.804 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3cc4nc(-c5ccc([N+](=O)[O-])cc5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000001749303 551692739 /nfs/dbraw/zinc/69/27/39/551692739.db2.gz KSUFBZAVJSVEKY-HNNXBMFYSA-N -1 3 568.581 6.660 50 30 KKEAHM O=C1[N-]/C(=N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S[C@@H]1Cc1cccc(Cl)c1Cl ZINC000001750902 551693020 /nfs/dbraw/zinc/69/30/20/551693020.db2.gz KRMQVOHTSBTKJG-UELNVLBCSA-N 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7.460 50 30 KKEAHM Cc1ccc(/N=C2\S/C(=C\c3cc([O-])ccc3Br)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000002084536 551754320 /nfs/dbraw/zinc/75/43/20/551754320.db2.gz HTQDMQNHDRYZHC-VRANQKIWSA-N -1 3 507.453 7.197 50 30 KKEAHM CCC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)F)sc2C1 ZINC000002106106 551763937 /nfs/dbraw/zinc/76/39/37/551763937.db2.gz PHMNXYQNYZNWDC-QGZVFWFLSA-N -1 3 519.621 7.060 50 30 KKEAHM CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)[N-]c3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3n2)c1 ZINC000002108684 551766210 /nfs/dbraw/zinc/76/62/10/551766210.db2.gz CIUFHWNCZRGGPU-SFHVURJKSA-N -1 3 540.714 6.874 50 30 KKEAHM CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)[N-]c3sc4c(c3C#N)CCCCC4)c3ccccc3n2)c1 ZINC000002108697 551766279 /nfs/dbraw/zinc/76/62/79/551766279.db2.gz AVTAUKDOWWEJBQ-UHFFFAOYSA-N -1 3 540.714 7.018 50 30 KKEAHM COc1cc(/C=C2\S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)cc(Br)c1[O-] ZINC000002188125 551788377 /nfs/dbraw/zinc/78/83/77/551788377.db2.gz SDMJLFCCANDCLS-UUNHGKJBSA-N -1 3 509.425 6.589 50 30 KKEAHM Cc1c(NC(=O)CSc2nc3ccc(/N=C/c4cc(Cl)ccc4[O-])cc3s2)c(=O)n(-c2ccccc2)n1C ZINC000002188213 551788424 /nfs/dbraw/zinc/78/84/24/551788424.db2.gz UUSOUDWOYYDYJP-IPPBACCNSA-N -1 3 564.092 5.935 50 30 KKEAHM Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CCCC5)c(Cl)c3N2)cc1 ZINC000002208857 551793602 /nfs/dbraw/zinc/79/36/02/551793602.db2.gz VUDTWVLQTZZCKS-AEFFLSMTSA-N -1 3 519.980 6.570 50 30 KKEAHM CCOC(=O)c1c(-c2cccs2)csc1/N=C/c1c2c(cc(C(C)(C)C)c1[O-])oc1c2CCCC1 ZINC000002254817 551802715 /nfs/dbraw/zinc/80/27/15/551802715.db2.gz ANTOBSMQMSJMQC-IPPBACCNSA-N -1 3 507.677 8.032 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000001451441 552077933 /nfs/dbraw/zinc/07/79/33/552077933.db2.gz DNHCXLFBTFVMJV-XMMPIXPASA-N -1 3 530.602 5.667 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000001451440 552078043 /nfs/dbraw/zinc/07/80/43/552078043.db2.gz DNHCXLFBTFVMJV-DEOSSOPVSA-N -1 3 530.602 5.667 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(C(=O)OC)cc3)sc2c1 ZINC000001451438 552078060 /nfs/dbraw/zinc/07/80/60/552078060.db2.gz JNJURYQFKAQICN-DEOSSOPVSA-N -1 3 528.586 5.437 50 30 KKEAHM C=CCSc1nnc([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N(CC=C)c3ccccc3Cl)c2)s1 ZINC000002653354 552147669 /nfs/dbraw/zinc/14/76/69/552147669.db2.gz AGWBUAQWDZHYEC-UHFFFAOYSA-N -1 3 541.507 5.757 50 30 KKEAHM O=C1[N-]/C(=N\N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000002669091 552152198 /nfs/dbraw/zinc/15/21/98/552152198.db2.gz BURYFFRDICPOEP-MIHYEXDHSA-N -1 3 533.629 6.018 50 30 KKEAHM COc1cc(Br)c([O-])c(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c1 ZINC000002745336 552173179 /nfs/dbraw/zinc/17/31/79/552173179.db2.gz XHCHWLIHCSFBGM-WGMZJXQFSA-N -1 3 537.479 7.206 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002762235 552182746 /nfs/dbraw/zinc/18/27/46/552182746.db2.gz KNTBAXWYACCCPQ-PUAOIOHZSA-N -1 3 556.453 5.487 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002771911 552184997 /nfs/dbraw/zinc/18/49/97/552184997.db2.gz WMLBLQLKRWQXID-GKVSMKOHSA-N -1 3 590.898 5.758 50 30 KKEAHM COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002772119 552185310 /nfs/dbraw/zinc/18/53/10/552185310.db2.gz JGEPFAQMWNWLRQ-GYCJOSAFSA-N -1 3 532.420 5.259 50 30 KKEAHM N#Cc1c([N-]C(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc32)sc2c1CCCC2 ZINC000002801928 552194882 /nfs/dbraw/zinc/19/48/82/552194882.db2.gz ZGAZAWZAWVXIIF-UHFFFAOYSA-N -1 3 503.052 6.494 50 30 KKEAHM C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1ccccc1[O-] ZINC000002857720 552202683 /nfs/dbraw/zinc/20/26/83/552202683.db2.gz OVTWRQOJDCEIJM-MRXNPFEDSA-N -1 3 507.685 5.652 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1[O-] ZINC000003113563 552289867 /nfs/dbraw/zinc/28/98/67/552289867.db2.gz XGFHRZYQKOJQHS-JQAMDZJQSA-N -1 3 554.597 7.277 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1[O-] ZINC000003113573 552289878 /nfs/dbraw/zinc/28/98/78/552289878.db2.gz MHDBREQKWAHABN-JQAMDZJQSA-N -1 3 571.052 7.791 50 30 KKEAHM Cc1cc([O-])c(/C=N/c2ccc(Cc3ccc(/N=C/c4c(C)c(Cl)c(C)cc4O)cc3)cc2)c(C)c1Cl ZINC000003113698 552290136 /nfs/dbraw/zinc/29/01/36/552290136.db2.gz ZGLATRIBUYZDPN-HZTAJJRZSA-N -1 3 531.483 8.730 50 30 KKEAHM [O-]c1ccc(Br)cc1/C=N/c1ccc(Cc2ccc(/N=C/c3cc(Br)ccc3O)cc2)cc1 ZINC000003132944 552292763 /nfs/dbraw/zinc/29/27/63/552292763.db2.gz PGBVMMLNKGQETI-RVSCTIAXSA-N -1 3 564.277 7.715 50 30 KKEAHM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000004065522 552432460 /nfs/dbraw/zinc/43/24/60/552432460.db2.gz IZHBWZBKHCKFGO-ODCWNRFASA-N -1 3 525.830 6.796 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000004067575 552432936 /nfs/dbraw/zinc/43/29/36/552432936.db2.gz SMBAHXCBDFRXKJ-MWTRTKDXSA-N -1 3 512.400 5.088 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000004112764 552438411 /nfs/dbraw/zinc/43/84/11/552438411.db2.gz WIYVQIUCFPXCLE-GDJIYFAZSA-N -1 3 596.518 6.409 50 30 KKEAHM COc1ccc2c(c1)N(C)/C(=C1/SC(=Nc3cccc(C(C)=O)c3)N(c3ccc([O-])cc3)C1=O)S2 ZINC000004124795 552441838 /nfs/dbraw/zinc/44/18/38/552441838.db2.gz RCSVZAGIOKYQMW-SCMILFJUSA-N -1 3 503.605 5.782 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000005927747 552513021 /nfs/dbraw/zinc/51/30/21/552513021.db2.gz IZAZXLGIHCTYAB-DEOSSOPVSA-N -1 3 562.688 6.416 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)c(C)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000005927651 552513101 /nfs/dbraw/zinc/51/31/01/552513101.db2.gz IZAZXLGIHCTYAB-XMMPIXPASA-N -1 3 562.688 6.416 50 30 KKEAHM CCc1nc2sc3c(c2c([N-]N=C2c4cc(Br)cc(Br)c4NC2=O)n1)CCCC3 ZINC000006142349 552543595 /nfs/dbraw/zinc/54/35/95/552543595.db2.gz NOBGTZYCCOTBJX-UHFFFAOYSA-N -1 3 535.265 5.426 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NCc2cc3c(cc2Br)OCO3)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008427583 553020350 /nfs/dbraw/zinc/02/03/50/553020350.db2.gz HRZUZCZWFTVZTL-JFLMPSFJSA-N -1 3 585.463 5.867 50 30 KKEAHM CN(/N=C/c1cc(Br)ccc1[O-])c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 ZINC000008435043 553029584 /nfs/dbraw/zinc/02/95/84/553029584.db2.gz YUNIKACVZVUXHP-JFLMPSFJSA-N -1 3 538.243 6.512 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@H]3c3ccc(N(C)C)cc3)nc2c(C)c1 ZINC000008441727 553041804 /nfs/dbraw/zinc/04/18/04/553041804.db2.gz JPFCTPPHBKNVHY-AREMUKBSSA-N -1 3 523.614 6.508 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4cc5ccccc5o4)[C@H]3c3ccc(N(C)C)cc3)nc2c(C)c1 ZINC000008441727 553041806 /nfs/dbraw/zinc/04/18/06/553041806.db2.gz JPFCTPPHBKNVHY-AREMUKBSSA-N -1 3 523.614 6.508 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000008441726 553041864 /nfs/dbraw/zinc/04/18/64/553041864.db2.gz GUBIBNDVVYUOFC-MHZLTWQESA-N -1 3 522.626 7.566 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000008441726 553041866 /nfs/dbraw/zinc/04/18/66/553041866.db2.gz GUBIBNDVVYUOFC-MHZLTWQESA-N -1 3 522.626 7.566 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000008441718 553041908 /nfs/dbraw/zinc/04/19/08/553041908.db2.gz JXTGXXXREJJVRE-GDLZYMKVSA-N -1 3 582.678 7.630 50 30 KKEAHM Cc1ccc(OCc2ccc(C(=O)[N-]c3sc4c(c3C#N)CCCCCCCCCC4)o2)c([N+](=O)[O-])c1 ZINC000008455624 553073327 /nfs/dbraw/zinc/07/33/27/553073327.db2.gz RDOJHZJWEHNCMK-UHFFFAOYSA-N -1 3 521.639 7.480 50 30 KKEAHM C[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(c3Cl)N[C@@H](c3ccccc3)C[C@H]4C(F)(F)F)sc2C1 ZINC000008455850 553073954 /nfs/dbraw/zinc/07/39/54/553073954.db2.gz XLYNOCUQHCNVHY-XZOAIXRZSA-N -1 3 519.980 6.507 50 30 KKEAHM Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cc(Br)ccc3[O-])c3nc4ccccc4nc32)cc1 ZINC000008836252 553162971 /nfs/dbraw/zinc/16/29/71/553162971.db2.gz QZIGCWSSRFSGGX-XODNFHPESA-N -1 3 515.371 5.078 50 30 KKEAHM CCCCCCOc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C(=O)OC)cc2)c1 ZINC000008846522 553166265 /nfs/dbraw/zinc/16/62/65/553166265.db2.gz ZTPYXHMSKICKHL-HHHXNRCGSA-N -1 3 513.590 6.215 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3c4ccccc4cc4ccccc43)nc(N3CCCCCC3)n2)cc1 ZINC000008872102 553172197 /nfs/dbraw/zinc/17/21/97/553172197.db2.gz VAYPSQOTXSOMIB-AJBULDERSA-N -1 3 532.608 6.656 50 30 KKEAHM [O-]c1ccc(Br)cc1CN=Nc1nc(OCC(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1 ZINC000008872082 553172218 /nfs/dbraw/zinc/17/22/18/553172218.db2.gz JQZLFUAAVBUBAB-NUJZUDFISA-N -1 3 559.346 6.197 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3cccc(I)c3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872691 553173784 /nfs/dbraw/zinc/17/37/84/553173784.db2.gz QTNUFOHYGRUTTG-VULFUBBASA-N -1 3 580.390 5.934 50 30 KKEAHM COc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(C)c(C)c3)n2)c(OC)c1 ZINC000008872806 553174168 /nfs/dbraw/zinc/17/41/68/553174168.db2.gz ZWKMDVMWHDUHQE-JFLMPSFJSA-N -1 3 514.546 5.347 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(Cl)c([N+](=O)[O-])c3)nc(Nc3ccccc3)n2)cc1 ZINC000008872791 553174176 /nfs/dbraw/zinc/17/41/76/553174176.db2.gz GYALLKFXWWGHRC-ZMOGYAJESA-N -1 3 505.882 5.275 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3ccccc3I)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872832 553174318 /nfs/dbraw/zinc/17/43/18/553174318.db2.gz PTYQVYFMCKVHFI-VULFUBBASA-N -1 3 580.390 5.934 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008894481 553177684 /nfs/dbraw/zinc/17/76/84/553177684.db2.gz DGVOERJKLHHEIH-SANMLTNESA-N -1 3 510.659 7.248 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008894481 553177686 /nfs/dbraw/zinc/17/76/86/553177686.db2.gz DGVOERJKLHHEIH-SANMLTNESA-N -1 3 510.659 7.248 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000008898635 553180390 /nfs/dbraw/zinc/18/03/90/553180390.db2.gz LBEQHJZEMBIHFR-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000008898635 553180392 /nfs/dbraw/zinc/18/03/92/553180392.db2.gz LBEQHJZEMBIHFR-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2OC)cc1 ZINC000008919991 553188916 /nfs/dbraw/zinc/18/89/16/553188916.db2.gz BUBHWMVQZLNFRF-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2OC)cc1 ZINC000008919991 553188917 /nfs/dbraw/zinc/18/89/17/553188917.db2.gz BUBHWMVQZLNFRF-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000008973231 553195239 /nfs/dbraw/zinc/19/52/39/553195239.db2.gz WFZTVVFQPCDARS-DEOSSOPVSA-N -1 3 500.576 5.877 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008973693 553195444 /nfs/dbraw/zinc/19/54/44/553195444.db2.gz IEFCUCGTZSAKNK-AREMUKBSSA-N -1 3 512.631 6.910 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008973693 553195446 /nfs/dbraw/zinc/19/54/46/553195446.db2.gz IEFCUCGTZSAKNK-AREMUKBSSA-N -1 3 512.631 6.910 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008973671 553195536 /nfs/dbraw/zinc/19/55/36/553195536.db2.gz DLGIGVFBENQRFI-RUZDIDTESA-N -1 3 512.631 6.694 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008973671 553195539 /nfs/dbraw/zinc/19/55/39/553195539.db2.gz DLGIGVFBENQRFI-RUZDIDTESA-N -1 3 512.631 6.694 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000008974023 553195772 /nfs/dbraw/zinc/19/57/72/553195772.db2.gz ZXIZBIUANZMFFA-VWLOTQADSA-N -1 3 514.603 6.103 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000008996973 553197459 /nfs/dbraw/zinc/19/74/59/553197459.db2.gz SSNZNDDPCGYRJJ-DEOSSOPVSA-N -1 3 514.603 5.967 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000008997032 553197739 /nfs/dbraw/zinc/19/77/39/553197739.db2.gz BNHAIOBVIIXEPA-XMMPIXPASA-N -1 3 500.576 5.659 50 30 KKEAHM CN(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009019792 553201134 /nfs/dbraw/zinc/20/11/34/553201134.db2.gz JEEOLPCIPRAOGJ-QFIPXVFZSA-N -1 3 511.803 5.951 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009045157 553203326 /nfs/dbraw/zinc/20/33/26/553203326.db2.gz RJCJFORACHZHIS-VWLOTQADSA-N -1 3 512.631 6.694 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009045157 553203329 /nfs/dbraw/zinc/20/33/29/553203329.db2.gz RJCJFORACHZHIS-VWLOTQADSA-N -1 3 512.631 6.694 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009046094 553203580 /nfs/dbraw/zinc/20/35/80/553203580.db2.gz GNSNIWHKHPFHOB-HSZRJFAPSA-N -1 3 514.559 5.183 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009046334 553203854 /nfs/dbraw/zinc/20/38/54/553203854.db2.gz KFUXDLPDVXKEPO-SANMLTNESA-N -1 3 526.658 7.084 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009046334 553203856 /nfs/dbraw/zinc/20/38/56/553203856.db2.gz KFUXDLPDVXKEPO-SANMLTNESA-N -1 3 526.658 7.084 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccs3)sc2c1 ZINC000009124420 553212787 /nfs/dbraw/zinc/21/27/87/553212787.db2.gz BNKTYIZDSIBFQE-XMHCIUCPSA-N -1 3 504.589 5.473 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000009236968 553225822 /nfs/dbraw/zinc/22/58/22/553225822.db2.gz DBVWEXUIMFBCIN-HSZRJFAPSA-N -1 3 516.575 5.413 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000009271034 553230473 /nfs/dbraw/zinc/23/04/73/553230473.db2.gz CGXPQZSFJASLLF-XMMPIXPASA-N -1 3 516.575 5.413 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1OC ZINC000009272465 553231794 /nfs/dbraw/zinc/23/17/94/553231794.db2.gz OSDBUDBDSFLOIH-XMMPIXPASA-N -1 3 506.942 5.099 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(Cl)cc3)sc2c1 ZINC000009292009 553234824 /nfs/dbraw/zinc/23/48/24/553234824.db2.gz ADUXSDFHCMJVAK-OYLFLEFRSA-N -1 3 517.006 6.364 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000009302180 553236345 /nfs/dbraw/zinc/23/63/45/553236345.db2.gz JIHDXVZDWZGFEJ-QFIPXVFZSA-N -1 3 504.608 5.843 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000009302165 553236382 /nfs/dbraw/zinc/23/63/82/553236382.db2.gz MMYIGFIXUQHBJD-OAQYLSRUSA-N -1 3 504.608 5.709 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009328539 553241964 /nfs/dbraw/zinc/24/19/64/553241964.db2.gz XIULONGUYYJSNQ-BZQUYTCOSA-N -1 3 514.578 6.104 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccs3)nc2c(C)c1 ZINC000009357956 553247249 /nfs/dbraw/zinc/24/72/49/553247249.db2.gz VDNPRBBEBHMMNR-WNSKOXEYSA-N -1 3 502.617 6.081 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccs3)nc2c(C)c1 ZINC000009357956 553247250 /nfs/dbraw/zinc/24/72/50/553247250.db2.gz VDNPRBBEBHMMNR-WNSKOXEYSA-N -1 3 502.617 6.081 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000009361221 553248928 /nfs/dbraw/zinc/24/89/28/553248928.db2.gz ZKTPWNJQONFAGQ-DEOSSOPVSA-N -1 3 514.603 6.022 50 30 KKEAHM COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000009361221 553248930 /nfs/dbraw/zinc/24/89/30/553248930.db2.gz ZKTPWNJQONFAGQ-DEOSSOPVSA-N -1 3 514.603 6.022 50 30 KKEAHM Fc1ccc(C=NN=c2nc(NN=Cc3ccc(F)cc3)nc(N(c3ccccc3)c3ccccc3)[n-]2)cc1 ZINC000009435164 553264113 /nfs/dbraw/zinc/26/41/13/553264113.db2.gz PHNSJADFSCJKJQ-CRDPYYQKSA-N -1 3 520.547 6.512 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3)sc2c1 ZINC000009460798 553266966 /nfs/dbraw/zinc/26/69/66/553266966.db2.gz ZEMQXHJTSPXASY-PUAOIOHZSA-N -1 3 512.587 5.801 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000009461159 553267357 /nfs/dbraw/zinc/26/73/57/553267357.db2.gz VFCNYVJGKCUCOH-XMMPIXPASA-N -1 3 516.575 5.501 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009461423 553267598 /nfs/dbraw/zinc/26/75/98/553267598.db2.gz MVKRNUNAEWKDEA-VWLOTQADSA-N -1 3 514.603 6.185 50 30 KKEAHM COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)c([O-])c(OC)c2)C2=C1CC(C)(C)CC2=O ZINC000009731340 553302691 /nfs/dbraw/zinc/30/26/91/553302691.db2.gz PUFNPNSMBVIMBY-UHFFFAOYSA-N -1 3 532.475 5.495 50 30 KKEAHM Cc1cccc(OP(=O)(N=NCc2cc(Br)ccc2[O-])Oc2cccc(C)c2C)c1C ZINC000012462921 553367301 /nfs/dbraw/zinc/36/73/01/553367301.db2.gz WEGOCNUQJFBTMP-AFUMVMLFSA-N -1 3 503.333 6.578 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000013548375 553470001 /nfs/dbraw/zinc/47/00/01/553470001.db2.gz YYBRSMMUHYXKRF-XMMPIXPASA-N -1 3 516.575 5.413 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000013571446 553473894 /nfs/dbraw/zinc/47/38/94/553473894.db2.gz GCNKRBBKCOVZIH-MHZLTWQESA-N -1 3 526.658 7.164 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000013571446 553473895 /nfs/dbraw/zinc/47/38/95/553473895.db2.gz GCNKRBBKCOVZIH-MHZLTWQESA-N -1 3 526.658 7.164 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000013570835 553473918 /nfs/dbraw/zinc/47/39/18/553473918.db2.gz GPQKBGHVUVIGRS-VWLOTQADSA-N -1 3 514.603 6.049 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cc(Cl)c([O-])c(OC)c2)cc1OC ZINC000017970927 553600976 /nfs/dbraw/zinc/60/09/76/553600976.db2.gz AXCFTEFLILHMEZ-WRGVRERRSA-N -1 3 589.088 6.380 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@@H]2c1ccc(OC(F)(F)F)cc1 ZINC000018200299 553609995 /nfs/dbraw/zinc/60/99/95/553609995.db2.gz QFHGQZMFDSGCSI-AOMKIAJQSA-N -1 3 507.468 5.615 50 30 KKEAHM CCOC(=O)[C@]([O-])(c1ccc(NC(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)c(C)c1)C(F)(F)F ZINC000095725704 553710805 /nfs/dbraw/zinc/71/08/05/553710805.db2.gz RPKKROYKJWTCAO-LJQANCHMSA-N -1 3 560.413 5.279 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000097952172 553813805 /nfs/dbraw/zinc/81/38/05/553813805.db2.gz YIRMKWVPBHOQNA-DEOSSOPVSA-N -1 3 546.601 5.422 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000097952445 553815721 /nfs/dbraw/zinc/81/57/21/553815721.db2.gz HEAFGJUKBSHDIM-SANMLTNESA-N -1 3 528.630 6.439 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000097952470 553816022 /nfs/dbraw/zinc/81/60/22/553816022.db2.gz ODFVSBDNIXCZNW-AREMUKBSSA-N -1 3 528.630 6.439 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097952590 553817090 /nfs/dbraw/zinc/81/70/90/553817090.db2.gz WUXWEPQGIRNUEO-AREMUKBSSA-N -1 3 544.629 6.194 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000097955072 553828277 /nfs/dbraw/zinc/82/82/77/553828277.db2.gz YFNVHVSNWPDBPD-YHAMSUFESA-N -1 3 542.613 5.810 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(O)c(OCC)c3)sc2c1 ZINC000097955104 553828779 /nfs/dbraw/zinc/82/87/79/553828779.db2.gz WGCVCFRTSUQHMQ-JWIGPWBQSA-N -1 3 572.639 5.906 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1O ZINC000097955121 553828796 /nfs/dbraw/zinc/82/87/96/553828796.db2.gz XGMGPSDZBMMGRY-YHAMSUFESA-N -1 3 542.613 5.734 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000097955198 553829828 /nfs/dbraw/zinc/82/98/28/553829828.db2.gz HLWCUSDINRGWJD-FYSMJZIKSA-N -1 3 546.645 5.858 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000097955235 553830294 /nfs/dbraw/zinc/83/02/94/553830294.db2.gz OCUAPFYXMXACSF-MHZLTWQESA-N -1 3 582.678 6.471 50 30 KKEAHM [O-]c1ccc(I)cc1/C=N/c1ccc2oc(-c3cccc(I)c3)nc2c1 ZINC000097955549 553831320 /nfs/dbraw/zinc/83/13/20/553831320.db2.gz HGIRPKVVLLGYEE-FOKLQQMPSA-N -1 3 566.136 6.160 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000097955686 553832836 /nfs/dbraw/zinc/83/28/36/553832836.db2.gz PYEUIRYLLVTZGS-OYLFLEFRSA-N -1 3 527.558 5.619 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(CC)cc3)sc2c1 ZINC000097955762 553833628 /nfs/dbraw/zinc/83/36/28/553833628.db2.gz BJMZJEDYOKHQIT-XGCWNURASA-N -1 3 540.641 6.364 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097955771 553833896 /nfs/dbraw/zinc/83/38/96/553833896.db2.gz DBORTZYUYVMKJJ-DXPJPUQTSA-N -1 3 526.614 5.974 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(O)c3)sc2c1 ZINC000097955845 553834708 /nfs/dbraw/zinc/83/47/08/553834708.db2.gz LLTBIZLPLMRARC-BZQUYTCOSA-N -1 3 528.586 5.507 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097955875 553834936 /nfs/dbraw/zinc/83/49/36/553834936.db2.gz HFXHBJCRGQIUGD-AKJBCIBTSA-N -1 3 542.613 5.810 50 30 KKEAHM Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(C(C)(C)C)cc3)cc2)c1 ZINC000097956225 553836987 /nfs/dbraw/zinc/83/69/87/553836987.db2.gz TXHJBPAJCGPVTC-MHZLTWQESA-N -1 3 538.669 7.111 50 30 KKEAHM CCc1ccc2oc(-c3cccc(/N=C/c4c([O-])c(OC)cc(Br)c4Br)c3)nc2c1 ZINC000097958806 553857637 /nfs/dbraw/zinc/85/76/37/553857637.db2.gz JKLKKJBYRUXVMM-RPPGKUMJSA-N -1 3 530.216 7.047 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967232 553915368 /nfs/dbraw/zinc/91/53/68/553915368.db2.gz AOTJTDZCRFGVMY-VKGTZQKMSA-N -1 3 554.668 6.808 50 30 KKEAHM CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967232 553915371 /nfs/dbraw/zinc/91/53/71/553915371.db2.gz AOTJTDZCRFGVMY-VKGTZQKMSA-N -1 3 554.668 6.808 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Br)c3)nc2c(C)c1 ZINC000097967260 553915722 /nfs/dbraw/zinc/91/57/22/553915722.db2.gz DLBLCRDWBDTUGJ-CPJLOUKISA-N -1 3 575.484 6.782 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967234 553915766 /nfs/dbraw/zinc/91/57/66/553915766.db2.gz AOTJTDZCRFGVMY-GDJIYFAZSA-N -1 3 554.668 6.808 50 30 KKEAHM CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967234 553915767 /nfs/dbraw/zinc/91/57/67/553915767.db2.gz AOTJTDZCRFGVMY-GDJIYFAZSA-N -1 3 554.668 6.808 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097967371 553917712 /nfs/dbraw/zinc/91/77/12/553917712.db2.gz QZGMFLBIMAGHDE-HPGBDJQBSA-N -1 3 586.666 6.209 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097967416 553918041 /nfs/dbraw/zinc/91/80/41/553918041.db2.gz QMGXVMABECFHJD-VKGTZQKMSA-N -1 3 554.668 6.890 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)nc2c(C)c1 ZINC000097967456 553918819 /nfs/dbraw/zinc/91/88/19/553918819.db2.gz JRKIGLPJKGMXEQ-ICACTRECSA-N -1 3 602.712 7.598 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(Br)cc3)sc2c1 ZINC000097967479 553918848 /nfs/dbraw/zinc/91/88/48/553918848.db2.gz DRKGSZLCPZJMID-OWJWWREXSA-N -1 3 561.457 6.474 50 30 KKEAHM CCC/C(Cl)=N\OC(NC(=O)Nc1cccc([C@]([O-])(C(=O)OCC)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F ZINC000097967538 553919709 /nfs/dbraw/zinc/91/97/09/553919709.db2.gz OZTZJWZIDPVMFN-BLFUIXFPSA-N -1 3 575.812 5.311 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097967660 553921478 /nfs/dbraw/zinc/92/14/78/553921478.db2.gz XWMIYMVNVLGIBN-XDBZFTIUSA-N -1 3 570.667 6.590 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097967842 553923990 /nfs/dbraw/zinc/92/39/90/553923990.db2.gz BZMSPPBTQPMMFS-JMQGSBJISA-N -1 3 570.667 6.590 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000097968158 553928359 /nfs/dbraw/zinc/92/83/59/553928359.db2.gz WKWRSWGKHUOIBH-MRDQGFSESA-N -1 3 560.672 6.329 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097969152 553936862 /nfs/dbraw/zinc/93/68/62/553936862.db2.gz TYMNZXQCKWJBOY-GDLZYMKVSA-N -1 3 624.759 7.596 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097969153 553936929 /nfs/dbraw/zinc/93/69/29/553936929.db2.gz TYMNZXQCKWJBOY-LJAQVGFWSA-N -1 3 624.759 7.596 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(OCc4ccccc4)cc3)nc2c(C)c1 ZINC000097969177 553937305 /nfs/dbraw/zinc/93/73/05/553937305.db2.gz LHNZIVSRQHGGMV-HKBQPEDESA-N -1 3 604.684 7.046 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097969156 553937342 /nfs/dbraw/zinc/93/73/42/553937342.db2.gz ARVUTJUCXDOALP-WRHNGFHOSA-N -1 3 570.667 6.508 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCC)c(OCC)c3)sc2c1 ZINC000097969318 553939739 /nfs/dbraw/zinc/93/97/39/553939739.db2.gz YUAOKSKFRFCXMM-LDLUVENISA-N -1 3 600.693 6.599 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969580 553942598 /nfs/dbraw/zinc/94/25/98/553942598.db2.gz VNRUWBAMHCCOSQ-ICACTRECSA-N -1 3 626.775 7.987 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097969630 553942923 /nfs/dbraw/zinc/94/29/23/553942923.db2.gz VNOLUFFCOHFMTP-ACSYHNTCSA-N -1 3 568.695 7.280 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097969628 553942964 /nfs/dbraw/zinc/94/29/64/553942964.db2.gz VNOLUFFCOHFMTP-AFJIDDCJSA-N -1 3 568.695 7.280 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000097969632 553943533 /nfs/dbraw/zinc/94/35/33/553943533.db2.gz WXXOOPIWBHINHL-HHHXNRCGSA-N -1 3 556.640 6.373 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969815 553945661 /nfs/dbraw/zinc/94/56/61/553945661.db2.gz XOHKPPDYFSDTPN-PRAQEBQASA-N -1 3 598.721 7.207 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097969978 553947767 /nfs/dbraw/zinc/94/77/67/553947767.db2.gz BBOKVUNJXFWJAH-ADSBAMQRSA-N -1 3 614.720 6.989 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000097969972 553947848 /nfs/dbraw/zinc/94/78/48/553947848.db2.gz HPIFBDUJHKNDTA-WZQKQDCOSA-N -1 3 558.612 5.428 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)nc2c(C)c1 ZINC000097970002 553948228 /nfs/dbraw/zinc/94/82/28/553948228.db2.gz PBSJQHLTLPOXDS-KCEHZKJRSA-N -1 3 602.712 7.598 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097970071 553948990 /nfs/dbraw/zinc/94/89/90/553948990.db2.gz ANSKROOFOOKZOM-ADXZGYQBSA-N -1 3 584.694 6.980 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970099 553949548 /nfs/dbraw/zinc/94/95/48/553949548.db2.gz FVHNFIAVIYRGIR-SSEXGKCCSA-N -1 3 614.720 7.045 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097970381 553953429 /nfs/dbraw/zinc/95/34/29/553953429.db2.gz SQHOOHGSQFWUEC-SSEXGKCCSA-N -1 3 636.770 7.762 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097970568 553955982 /nfs/dbraw/zinc/95/59/82/553955982.db2.gz FSZLIGBAXAQBIQ-SONOPUAISA-N -1 3 584.694 6.899 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OC ZINC000097970621 553956894 /nfs/dbraw/zinc/95/68/94/553956894.db2.gz GUKXCQXNWWDRCV-AREMUKBSSA-N -1 3 560.628 5.812 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCC)c3)sc2c1 ZINC000097970677 553957531 /nfs/dbraw/zinc/95/75/31/553957531.db2.gz DFQQALJUILUIJC-XGCWNURASA-N -1 3 556.640 6.200 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(Oc4ccccc4)c3)nc2c(C)c1 ZINC000097970754 553958261 /nfs/dbraw/zinc/95/82/61/553958261.db2.gz WFUINECHQVUGTF-PMERELPUSA-N -1 3 590.657 7.260 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Br)cc2)cc1C ZINC000097970752 553958357 /nfs/dbraw/zinc/95/83/57/553958357.db2.gz FITVUTYSXUATKF-DEOSSOPVSA-N -1 3 563.473 6.776 50 30 KKEAHM COc1ccc(Nc2nc(N=NCc3ccc(I)cc3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000098001229 554051929 /nfs/dbraw/zinc/05/19/29/554051929.db2.gz YDRYCPLJQVNOPY-AFUMVMLFSA-N -1 3 582.362 5.326 50 30 KKEAHM O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000100302057 554291621 /nfs/dbraw/zinc/29/16/21/554291621.db2.gz NPEVWRUTPSBGLH-CMNXJCJSSA-N -1 3 614.315 6.957 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000053290010 554331298 /nfs/dbraw/zinc/33/12/98/554331298.db2.gz CQDXQDMOCVHISH-HSZRJFAPSA-N -1 3 535.021 6.367 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000053305730 554332736 /nfs/dbraw/zinc/33/27/36/554332736.db2.gz GXIBNXCFWYUMKK-JOCHJYFZSA-N -1 3 536.631 5.783 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000053306158 554333493 /nfs/dbraw/zinc/33/34/93/554333493.db2.gz LKPHAFWZNUZHDZ-QHCPKHFHSA-N -1 3 549.446 6.467 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000053306771 554334222 /nfs/dbraw/zinc/33/42/22/554334222.db2.gz HNPKNKYDBWRWEB-AREMUKBSSA-N -1 3 544.629 6.112 50 30 KKEAHM O=C(C1=C([O-])C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Br)cc1 ZINC000053319326 554337206 /nfs/dbraw/zinc/33/72/06/554337206.db2.gz DJIBVXHXDMKLMR-FQEVSTJZSA-N -1 3 535.225 5.621 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053319530 554338604 /nfs/dbraw/zinc/33/86/04/554338604.db2.gz VABLZELVRQNSCG-VKGTZQKMSA-N -1 3 552.652 6.584 50 30 KKEAHM C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053319530 554338607 /nfs/dbraw/zinc/33/86/07/554338607.db2.gz VABLZELVRQNSCG-VKGTZQKMSA-N -1 3 552.652 6.584 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000053332480 554339011 /nfs/dbraw/zinc/33/90/11/554339011.db2.gz LWHIMLHRXMWUTF-SANMLTNESA-N -1 3 588.638 5.493 50 30 KKEAHM CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053333600 554339963 /nfs/dbraw/zinc/33/99/63/554339963.db2.gz GFQUIQMJYATKQI-AREMUKBSSA-N -1 3 542.613 5.866 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053334838 554340188 /nfs/dbraw/zinc/34/01/88/554340188.db2.gz MDECOUXBDRFDQN-NDEPHWFRSA-N -1 3 570.667 6.646 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000053335108 554340585 /nfs/dbraw/zinc/34/05/85/554340585.db2.gz CUFKJRYYJSMKSC-DNOBIOAJSA-N -1 3 540.641 6.500 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000053335619 554340939 /nfs/dbraw/zinc/34/09/39/554340939.db2.gz CXPUNQIOJNZZPD-GDJIYFAZSA-N -1 3 552.696 7.317 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000053335619 554340943 /nfs/dbraw/zinc/34/09/43/554340943.db2.gz CXPUNQIOJNZZPD-GDJIYFAZSA-N -1 3 552.696 7.317 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053337397 554342075 /nfs/dbraw/zinc/34/20/75/554342075.db2.gz DDSJNLIMSLPMBL-LJAQVGFWSA-N -1 3 584.694 7.036 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000053338377 554342804 /nfs/dbraw/zinc/34/28/04/554342804.db2.gz LVHQGMSWFNPGNZ-OQRWROFFSA-N -1 3 572.639 5.819 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000053339862 554343858 /nfs/dbraw/zinc/34/38/58/554343858.db2.gz DBORTZYUYVMKJJ-QMTYFTJSSA-N -1 3 526.614 5.974 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Br)cc1 ZINC000100455030 554395929 /nfs/dbraw/zinc/39/59/29/554395929.db2.gz LTQHEFZECDKIKK-VTJDKEBTSA-N -1 3 528.324 6.650 50 30 KKEAHM O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(Br)cc2)C1=C([O-])C=Cc1ccccc1 ZINC000100455030 554395932 /nfs/dbraw/zinc/39/59/32/554395932.db2.gz LTQHEFZECDKIKK-VTJDKEBTSA-N -1 3 528.324 6.650 50 30 KKEAHM Cc1cc(I)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1[O-] ZINC000100540359 554412806 /nfs/dbraw/zinc/41/28/06/554412806.db2.gz KZDZCPLVSQAJED-KIBLKLHPSA-N -1 3 523.157 7.171 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000100553127 554415407 /nfs/dbraw/zinc/41/54/07/554415407.db2.gz PGYQQEYWYHVHOW-TUZCJGOLSA-N -1 3 584.507 6.265 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100573414 554422450 /nfs/dbraw/zinc/42/24/50/554422450.db2.gz PAYVBYUVHZEZCN-DNOBIOAJSA-N -1 3 600.937 7.054 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000100574825 554422729 /nfs/dbraw/zinc/42/27/29/554422729.db2.gz ISIFQGNQYPHJJI-WRONEBCDSA-N -1 3 610.545 6.800 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000100574828 554422826 /nfs/dbraw/zinc/42/28/26/554422826.db2.gz ISIFQGNQYPHJJI-AFJIDDCJSA-N -1 3 610.545 6.800 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000100576030 554423640 /nfs/dbraw/zinc/42/36/40/554423640.db2.gz XUIBTJBRFNDSGY-GTYOFVGBSA-N -1 3 588.100 6.600 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000100602734 554431864 /nfs/dbraw/zinc/43/18/64/554431864.db2.gz UBVSOTFFPHYZSG-DEOSSOPVSA-N -1 3 539.470 6.105 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000100679734 554445685 /nfs/dbraw/zinc/44/56/85/554445685.db2.gz XWEJUKPOAWWIBU-VWLOTQADSA-N -1 3 562.688 6.713 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCCCC)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000100680415 554446681 /nfs/dbraw/zinc/44/66/81/554446681.db2.gz IBJFIBKKOSMTIG-AREMUKBSSA-N -1 3 588.726 7.054 50 30 KKEAHM CCc1ccc(/N=C2\S/C(=C\c3cc(I)c([O-])c(OC)c3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000101007645 554555670 /nfs/dbraw/zinc/55/56/70/554555670.db2.gz BFIOPYKIMWQBQK-HVSIYQNKSA-N -1 3 584.479 6.939 50 30 KKEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C(C)(C)C)on2)cc1 ZINC000101062627 554570637 /nfs/dbraw/zinc/57/06/37/554570637.db2.gz VAALXLODCWUHSS-ZHHPLPSFSA-N -1 3 523.427 6.484 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(Br)cc3)nc2c(C)c1 ZINC000101072991 554576611 /nfs/dbraw/zinc/57/66/11/554576611.db2.gz VZCHOAMYBRERII-IAMBOQNYSA-N -1 3 519.420 6.302 50 30 KKEAHM COc1ccc(/N=C2/S/C(=C\c3ccc([O-])c(I)c3)C(=O)N2CC(C)C)cc1 ZINC000101081165 554578960 /nfs/dbraw/zinc/57/89/60/554578960.db2.gz GCNVHZYOONPMPD-HUIWRNEVSA-N -1 3 508.381 5.265 50 30 KKEAHM CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000101212978 554680252 /nfs/dbraw/zinc/68/02/52/554680252.db2.gz ISKLWHLJHACPOJ-GDJIYFAZSA-N -1 3 614.533 6.276 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(C)cc2)nc1C ZINC000101276769 554703316 /nfs/dbraw/zinc/70/33/16/554703316.db2.gz BWFPGFSAFLPNIV-HOGKFDNTSA-N -1 3 518.591 5.046 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000101294066 554710651 /nfs/dbraw/zinc/71/06/51/554710651.db2.gz HPYGWPOQIVBTHZ-CJJGVWJISA-N -1 3 526.614 6.058 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000101294256 554710884 /nfs/dbraw/zinc/71/08/84/554710884.db2.gz DQQNPDMITVQYGI-OFNYXUPYSA-N -1 3 554.624 5.819 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000101294216 554711028 /nfs/dbraw/zinc/71/10/28/554711028.db2.gz GYDKRBGTAFHIRU-NSOCNUKWSA-N -1 3 538.625 6.119 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000101294334 554711208 /nfs/dbraw/zinc/71/12/08/554711208.db2.gz AOITVOYBGKHVGE-CZNAVJSXSA-N -1 3 540.597 5.567 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000101313374 554721900 /nfs/dbraw/zinc/72/19/00/554721900.db2.gz RHZWNBUVTBSJLJ-SBXHHDGASA-N -1 3 500.551 5.935 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000101313751 554722196 /nfs/dbraw/zinc/72/21/96/554722196.db2.gz DKLQAMORAQPBON-OFNYXUPYSA-N -1 3 554.624 5.819 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000101316567 554723697 /nfs/dbraw/zinc/72/36/97/554723697.db2.gz UYCHDWNIUWOMOU-XTUFCYCQSA-N -1 3 568.651 6.210 50 30 KKEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1OCc1ccccc1 ZINC000102051020 554871250 /nfs/dbraw/zinc/87/12/50/554871250.db2.gz SBBRMJNBWVKIFY-JHOBJCJYSA-N -1 3 575.690 6.773 50 30 KKEAHM COc1ccc(OC)c([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000102052821 554871862 /nfs/dbraw/zinc/87/18/62/554871862.db2.gz UIBFBDFVJFEPJI-VKGTZQKMSA-N -1 3 553.615 5.158 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102503477 554944027 /nfs/dbraw/zinc/94/40/27/554944027.db2.gz XUJCSSREDOPDNV-NXLSWJSLSA-N -1 3 500.576 5.638 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102507711 554945195 /nfs/dbraw/zinc/94/51/95/554945195.db2.gz SPJOWPMIZQJECS-UVDRRRQGSA-N -1 3 563.473 6.701 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102508659 554945623 /nfs/dbraw/zinc/94/56/23/554945623.db2.gz ARBQNQQESBHTGX-NXLSWJSLSA-N -1 3 500.576 5.557 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000102520297 554949334 /nfs/dbraw/zinc/94/93/34/554949334.db2.gz NDZPXKXJGZACOQ-QKJBWNOYSA-N -1 3 542.613 5.725 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102533922 554954948 /nfs/dbraw/zinc/95/49/48/554954948.db2.gz VJLNSHHNSGNWRL-AYWGPLOBSA-N -1 3 516.575 5.257 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1O ZINC000102556092 554964705 /nfs/dbraw/zinc/96/47/05/554964705.db2.gz HIKLZJMTTJPYPL-YYXRCVDTSA-N -1 3 558.612 5.359 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102562771 554968679 /nfs/dbraw/zinc/96/86/79/554968679.db2.gz KUWBIPVPBQHEKA-FSDXSRJSSA-N -1 3 512.587 5.563 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000102564822 554969730 /nfs/dbraw/zinc/96/97/30/554969730.db2.gz UXGRPSNYHSLLJZ-YSJQHINGSA-N -1 3 604.684 6.834 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(Br)c3)nc2c(C)c1 ZINC000102650845 554995568 /nfs/dbraw/zinc/99/55/68/554995568.db2.gz GNNFARCFDRFMIP-RKQXULEVSA-N -1 3 575.484 6.625 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102651921 554996083 /nfs/dbraw/zinc/99/60/83/554996083.db2.gz HDYTVSCYVDCQLG-JRWYTTBRSA-N -1 3 598.721 7.050 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102651995 554996567 /nfs/dbraw/zinc/99/65/67/554996567.db2.gz DTLSHFFNFQUIQQ-YTOFDDCBSA-N -1 3 628.747 7.278 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccs3)sc2c1 ZINC000102652745 554996895 /nfs/dbraw/zinc/99/68/95/554996895.db2.gz QNMGGBKRSFNCRR-HPASZNQBSA-N -1 3 518.616 5.706 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000102653286 554997114 /nfs/dbraw/zinc/99/71/14/554997114.db2.gz MFIOCYLUGPBFDX-YZUJGMDRSA-N -1 3 614.720 6.832 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102653072 554997200 /nfs/dbraw/zinc/99/72/00/554997200.db2.gz LNHZPCFIJGPVSW-LOOKCOSASA-N -1 3 554.668 6.733 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000102653147 554997224 /nfs/dbraw/zinc/99/72/24/554997224.db2.gz BFAWFCZXXIBMCL-UZGIXAGNSA-N -1 3 598.721 7.070 50 30 KKEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102653921 554997335 /nfs/dbraw/zinc/99/73/35/554997335.db2.gz WQBLEUNPRHFSTC-HVSUUDSASA-N -1 3 510.615 6.171 50 30 KKEAHM Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102653921 554997339 /nfs/dbraw/zinc/99/73/39/554997339.db2.gz WQBLEUNPRHFSTC-HVSUUDSASA-N -1 3 510.615 6.171 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1O ZINC000102653697 554997370 /nfs/dbraw/zinc/99/73/70/554997370.db2.gz HIKLZJMTTJPYPL-PEHBIRLUSA-N -1 3 558.612 5.359 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102654292 554997683 /nfs/dbraw/zinc/99/76/83/554997683.db2.gz UQZUJGLXYBHBSH-FZIYRNTBSA-N -1 3 540.641 6.343 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000102655858 554998660 /nfs/dbraw/zinc/99/86/60/554998660.db2.gz MVMSKDYEQDGIJJ-LOTNQUKISA-N -1 3 604.684 7.437 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000102673713 555003570 /nfs/dbraw/zinc/00/35/70/555003570.db2.gz JSYGJJPIIMUTJU-TVXPFAQOSA-N -1 3 560.672 6.173 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2F)cc1C ZINC000102695051 555010292 /nfs/dbraw/zinc/01/02/92/555010292.db2.gz BUJXHJAOWWUHNS-ZZIWUOEGSA-N -1 3 502.567 5.996 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000102701986 555013211 /nfs/dbraw/zinc/01/32/11/555013211.db2.gz VEAIFWKVYVICDD-ZHHPLPSFSA-N -1 3 504.995 6.201 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000102703145 555013430 /nfs/dbraw/zinc/01/34/30/555013430.db2.gz GHYYEWJQJHPWQA-GAPOMRBKSA-N -1 3 512.631 6.671 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000102703145 555013431 /nfs/dbraw/zinc/01/34/31/555013431.db2.gz GHYYEWJQJHPWQA-GAPOMRBKSA-N -1 3 512.631 6.671 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2OC)cc1C ZINC000102703824 555013612 /nfs/dbraw/zinc/01/36/12/555013612.db2.gz PEGWPKVDVWBSOC-SBXHHDGASA-N -1 3 500.576 5.557 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102705197 555014370 /nfs/dbraw/zinc/01/43/70/555014370.db2.gz KTHWANXJBSLOAC-IUKMQXEJSA-N -1 3 530.602 5.647 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102705635 555014402 /nfs/dbraw/zinc/01/44/02/555014402.db2.gz LDCDKMYPDIJAHZ-IUKMQXEJSA-N -1 3 514.603 5.811 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102708093 555015636 /nfs/dbraw/zinc/01/56/36/555015636.db2.gz QEIAZMUIVVDUOB-ONQGDUAMSA-N -1 3 540.685 7.181 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102708093 555015638 /nfs/dbraw/zinc/01/56/38/555015638.db2.gz QEIAZMUIVVDUOB-ONQGDUAMSA-N -1 3 540.685 7.181 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000102714016 555018041 /nfs/dbraw/zinc/01/80/41/555018041.db2.gz NMGMGQITZAPGPR-MRJHHRETSA-N -1 3 520.607 5.171 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2)c1 ZINC000102715010 555018327 /nfs/dbraw/zinc/01/83/27/555018327.db2.gz XIIJHCVBRXNMHK-UVDRRRQGSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2)c1 ZINC000102715010 555018328 /nfs/dbraw/zinc/01/83/28/555018328.db2.gz XIIJHCVBRXNMHK-UVDRRRQGSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000102716902 555018994 /nfs/dbraw/zinc/01/89/94/555018994.db2.gz YQLLUERVHDSAFV-QKJBWNOYSA-N -1 3 530.602 5.565 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102719665 555019625 /nfs/dbraw/zinc/01/96/25/555019625.db2.gz BBYFYJCAKZJUCJ-ONQGDUAMSA-N -1 3 526.658 7.007 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102719665 555019628 /nfs/dbraw/zinc/01/96/28/555019628.db2.gz BBYFYJCAKZJUCJ-ONQGDUAMSA-N -1 3 526.658 7.007 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102718950 555019638 /nfs/dbraw/zinc/01/96/38/555019638.db2.gz IUGXMXAOEDRMEL-SBXHHDGASA-N -1 3 546.601 5.265 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102719879 555019874 /nfs/dbraw/zinc/01/98/74/555019874.db2.gz MZUYPLLVZPIOAP-XXASTYAFSA-N -1 3 542.657 6.645 50 30 KKEAHM CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102719879 555019876 /nfs/dbraw/zinc/01/98/76/555019876.db2.gz MZUYPLLVZPIOAP-XXASTYAFSA-N -1 3 542.657 6.645 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000102723587 555021097 /nfs/dbraw/zinc/02/10/97/555021097.db2.gz IMSAIIGGCTVUKQ-CJJGVWJISA-N -1 3 512.631 6.582 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102733297 555024347 /nfs/dbraw/zinc/02/43/47/555024347.db2.gz QHVBXNRPSJNWHZ-SBXHHDGASA-N -1 3 500.576 5.502 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102734100 555024605 /nfs/dbraw/zinc/02/46/05/555024605.db2.gz DMMPIRKQADKBTM-CZNAVJSXSA-N -1 3 526.658 6.791 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102734100 555024607 /nfs/dbraw/zinc/02/46/07/555024607.db2.gz DMMPIRKQADKBTM-CZNAVJSXSA-N -1 3 526.658 6.791 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000102734517 555024629 /nfs/dbraw/zinc/02/46/29/555024629.db2.gz DRBJGZSBPVAZOA-CJJGVWJISA-N -1 3 512.631 6.671 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000102734517 555024633 /nfs/dbraw/zinc/02/46/33/555024633.db2.gz DRBJGZSBPVAZOA-CJJGVWJISA-N -1 3 512.631 6.671 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(Br)cc3)nc2c(C)c1 ZINC000102770841 555058321 /nfs/dbraw/zinc/05/83/21/555058321.db2.gz NSTLULFUDMMLLY-NIOKHIIOSA-N -1 3 575.484 6.625 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102770854 555058507 /nfs/dbraw/zinc/05/85/07/555058507.db2.gz DPJQGHMCRVQFKD-JVJOXMINSA-N -1 3 538.669 6.852 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102770854 555058508 /nfs/dbraw/zinc/05/85/08/555058508.db2.gz DPJQGHMCRVQFKD-JVJOXMINSA-N -1 3 538.669 6.852 50 30 KKEAHM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770870 555058527 /nfs/dbraw/zinc/05/85/27/555058527.db2.gz CRLYBMABKQPXFA-SSELITHESA-N -1 3 542.632 6.683 50 30 KKEAHM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770876 555058549 /nfs/dbraw/zinc/05/85/49/555058549.db2.gz CRLYBMABKQPXFA-UJWLLDLUSA-N -1 3 542.632 6.683 50 30 KKEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102770943 555058966 /nfs/dbraw/zinc/05/89/66/555058966.db2.gz QWAFOVOHNLWIFG-HTUFKCTLSA-N -1 3 528.605 6.509 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(O)cc3)nc2c(C)c1 ZINC000102771185 555059671 /nfs/dbraw/zinc/05/96/71/555059671.db2.gz ZOZYALPVZXONLJ-ZTLVYLBESA-N -1 3 512.587 5.568 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102798393 555072256 /nfs/dbraw/zinc/07/22/56/555072256.db2.gz PCTSJWPFDBWXDI-MOBKVPTQSA-N -1 3 504.608 5.686 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102857663 555088903 /nfs/dbraw/zinc/08/89/03/555088903.db2.gz GBMLKKOYUAUFTL-CJJGVWJISA-N -1 3 544.629 6.037 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102858617 555089335 /nfs/dbraw/zinc/08/93/35/555089335.db2.gz WHOXZLUZWAOROY-UVDRRRQGSA-N -1 3 518.566 5.696 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102859300 555089689 /nfs/dbraw/zinc/08/96/89/555089689.db2.gz DGBVGVYGXQPGKH-COUQNMRISA-N -1 3 515.547 5.456 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000102860723 555090991 /nfs/dbraw/zinc/09/09/91/555090991.db2.gz BJQQYRAVGSJASN-MOBKVPTQSA-N -1 3 534.634 5.479 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102861621 555092004 /nfs/dbraw/zinc/09/20/04/555092004.db2.gz UAONMEGJPFSVNO-NPJIAGGLSA-N -1 3 514.603 6.028 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(Br)c2)cc1 ZINC000102864456 555094177 /nfs/dbraw/zinc/09/41/77/555094177.db2.gz DUOFRRLJEVBJBO-UVDRRRQGSA-N -1 3 563.473 6.701 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102867175 555096608 /nfs/dbraw/zinc/09/66/08/555096608.db2.gz RIBVZVGGOFRWOL-RXDXAXPSSA-N -1 3 556.640 6.099 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102867167 555096678 /nfs/dbraw/zinc/09/66/78/555096678.db2.gz UELHJSVIOGKXAE-IKZPYDRGSA-N -1 3 556.640 6.043 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102867207 555096766 /nfs/dbraw/zinc/09/67/66/555096766.db2.gz DDUQNSAIEBCUAE-NPJIAGGLSA-N -1 3 514.603 5.892 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102869287 555098882 /nfs/dbraw/zinc/09/88/82/555098882.db2.gz XRVNUZRLASPJSR-OUDMSJPASA-N -1 3 524.642 6.425 50 30 KKEAHM CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102869287 555098885 /nfs/dbraw/zinc/09/88/85/555098885.db2.gz XRVNUZRLASPJSR-OUDMSJPASA-N -1 3 524.642 6.425 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCC)c(OCC)c3)sc2c1 ZINC000102869854 555099407 /nfs/dbraw/zinc/09/94/07/555099407.db2.gz KJLZSQLRWLCGBZ-GBIFRDBCSA-N -1 3 600.693 6.442 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102870103 555100184 /nfs/dbraw/zinc/10/01/84/555100184.db2.gz VXXGKWCJZVJXKV-SVNRFNMRSA-N -1 3 586.666 6.108 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000102870175 555100377 /nfs/dbraw/zinc/10/03/77/555100377.db2.gz XVIZRDQQAZZLMS-MDLGLMBTSA-N -1 3 618.711 7.224 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102870695 555100946 /nfs/dbraw/zinc/10/09/46/555100946.db2.gz YEOGAGWOQUCRTC-QJGFIUGVSA-N -1 3 568.695 7.123 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102873785 555104032 /nfs/dbraw/zinc/10/40/32/555104032.db2.gz FTBNTIIKMNGNMJ-SBXHHDGASA-N -1 3 500.595 6.668 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2OC)cc1 ZINC000102874236 555104367 /nfs/dbraw/zinc/10/43/67/555104367.db2.gz DSRBHABXIJZPBF-KQAPWQHSSA-N -1 3 514.603 5.947 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102878505 555107781 /nfs/dbraw/zinc/10/77/81/555107781.db2.gz HEWXQBGBNPMSMB-ZHHPLPSFSA-N -1 3 508.368 5.483 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102880443 555109285 /nfs/dbraw/zinc/10/92/85/555109285.db2.gz IDDWEIBADOMXLZ-NPJIAGGLSA-N -1 3 533.496 6.100 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000102883819 555112257 /nfs/dbraw/zinc/11/22/57/555112257.db2.gz GKKKHLFDZCVXIK-BYHJQNISSA-N -1 3 612.748 7.296 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102884041 555112818 /nfs/dbraw/zinc/11/28/18/555112818.db2.gz AUZDSXGANKXCKC-ZHHPLPSFSA-N -1 3 518.660 6.680 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102884424 555113468 /nfs/dbraw/zinc/11/34/68/555113468.db2.gz MZDZAEGFFWFTKN-UUALVTFQSA-N -1 3 556.640 6.216 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102885004 555114770 /nfs/dbraw/zinc/11/47/70/555114770.db2.gz ITTVUIGMSANNNE-WNQPQFFOSA-N -1 3 526.614 5.953 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(O)c(OCC)c3)sc2c1 ZINC000102886256 555116692 /nfs/dbraw/zinc/11/66/92/555116692.db2.gz SSSVFQUORNPMHA-VZHVMDKCSA-N -1 3 572.639 5.749 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102886101 555116706 /nfs/dbraw/zinc/11/67/06/555116706.db2.gz CXUOICULPXPQJR-OBOIKQQTSA-N -1 3 554.624 5.649 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000102887426 555119162 /nfs/dbraw/zinc/11/91/62/555119162.db2.gz ZHVPRANSIWHHMM-GAPOMRBKSA-N -1 3 588.638 5.336 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(O)c3)sc2c1 ZINC000102887393 555119269 /nfs/dbraw/zinc/11/92/69/555119269.db2.gz OZTDYJQKQYADMJ-JFTLGNCFSA-N -1 3 528.586 5.350 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102887368 555119290 /nfs/dbraw/zinc/11/92/90/555119290.db2.gz WMOCAAURMBUKMR-RXDXAXPSSA-N -1 3 542.657 6.645 50 30 KKEAHM CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102887368 555119292 /nfs/dbraw/zinc/11/92/92/555119292.db2.gz WMOCAAURMBUKMR-RXDXAXPSSA-N -1 3 542.657 6.645 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000102888243 555121117 /nfs/dbraw/zinc/12/11/17/555121117.db2.gz RJMHYKFXRBVHFH-QMNXYOJKSA-N -1 3 598.721 7.214 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102888951 555122853 /nfs/dbraw/zinc/12/28/53/555122853.db2.gz CHQCVWBAMOCWKO-LHKMDIPOSA-N -1 3 584.694 6.824 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889056 555122950 /nfs/dbraw/zinc/12/29/50/555122950.db2.gz QTAVQNLQKPLJCM-RTMQWWODSA-N -1 3 526.614 5.871 50 30 KKEAHM COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889056 555122953 /nfs/dbraw/zinc/12/29/53/555122953.db2.gz QTAVQNLQKPLJCM-RTMQWWODSA-N -1 3 526.614 5.871 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000102890259 555125337 /nfs/dbraw/zinc/12/53/37/555125337.db2.gz LMFXTJDJEBKINU-HWTUVFLMSA-N -1 3 584.694 6.680 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000102890857 555126468 /nfs/dbraw/zinc/12/64/68/555126468.db2.gz DHPUYVJMFVPNBB-RFAFYKRUSA-N -1 3 572.639 5.580 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102891091 555126889 /nfs/dbraw/zinc/12/68/89/555126889.db2.gz AIVIMROTDBANQX-FPRSLYQBSA-N -1 3 554.668 6.768 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102891482 555127070 /nfs/dbraw/zinc/12/70/70/555127070.db2.gz FYKAOPJNFUYTGC-RPUIFAKWSA-N -1 3 546.645 5.701 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102891448 555127114 /nfs/dbraw/zinc/12/71/14/555127114.db2.gz CNZPIFYMDNJTKV-QBTYMPIYSA-N -1 3 554.668 6.552 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102891448 555127116 /nfs/dbraw/zinc/12/71/16/555127116.db2.gz CNZPIFYMDNJTKV-QBTYMPIYSA-N -1 3 554.668 6.552 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102891458 555127193 /nfs/dbraw/zinc/12/71/93/555127193.db2.gz CNZPIFYMDNJTKV-LLAWDOGUSA-N -1 3 554.668 6.552 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102891458 555127195 /nfs/dbraw/zinc/12/71/95/555127195.db2.gz CNZPIFYMDNJTKV-LLAWDOGUSA-N -1 3 554.668 6.552 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102892463 555128735 /nfs/dbraw/zinc/12/87/35/555128735.db2.gz XOSZUOHTEKFQFC-WBMUNJTESA-N -1 3 512.587 5.563 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000102893179 555130271 /nfs/dbraw/zinc/13/02/71/555130271.db2.gz LPJCGBSAWPYSKM-QMWVLESOSA-N -1 3 618.711 7.224 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102893237 555130596 /nfs/dbraw/zinc/13/05/96/555130596.db2.gz QKFYOLXCNLDDND-DHJMZRGKSA-N -1 3 526.614 5.873 50 30 KKEAHM CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102893237 555130597 /nfs/dbraw/zinc/13/05/97/555130597.db2.gz QKFYOLXCNLDDND-DHJMZRGKSA-N -1 3 526.614 5.873 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102895640 555134990 /nfs/dbraw/zinc/13/49/90/555134990.db2.gz LMQXEFVJGNISHN-LHKMDIPOSA-N -1 3 584.694 6.824 50 30 KKEAHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@H]3c1cccc([N+](=O)[O-])c1)CCCC2 ZINC000102912251 555142904 /nfs/dbraw/zinc/14/29/04/555142904.db2.gz ZEKGEUXQBBSNIS-XPWALMASSA-N -1 3 534.981 5.111 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102926412 555150775 /nfs/dbraw/zinc/15/07/75/555150775.db2.gz NJJRWEJWDNYZJP-IUKMQXEJSA-N -1 3 512.631 6.537 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102926412 555150777 /nfs/dbraw/zinc/15/07/77/555150777.db2.gz NJJRWEJWDNYZJP-IUKMQXEJSA-N -1 3 512.631 6.537 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC ZINC000102928608 555154154 /nfs/dbraw/zinc/15/41/54/555154154.db2.gz DKPXVVUSEOIULV-ZHHPLPSFSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC ZINC000102928606 555154194 /nfs/dbraw/zinc/15/41/94/555154194.db2.gz DKPXVVUSEOIULV-AYWGPLOBSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102929546 555155268 /nfs/dbraw/zinc/15/52/68/555155268.db2.gz QCVLSBZHYNOTOQ-NXLSWJSLSA-N -1 3 502.567 6.194 50 30 KKEAHM CCOC(=O)C1CCN(c2nc3ccccc3nc2[N-]c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)CC1 ZINC000102940643 555169449 /nfs/dbraw/zinc/16/94/49/555169449.db2.gz ZKOBPMANOCHNCE-UHFFFAOYSA-N -1 3 543.627 6.952 50 30 KKEAHM C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)[N-]c3ccccc3Cl)c2)c1 ZINC000150408274 571480641 /nfs/dbraw/zinc/48/06/41/571480641.db2.gz XKSOWZZPQNSVMG-UHFFFAOYSA-N -1 3 667.209 5.611 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000150457064 571504789 /nfs/dbraw/zinc/50/47/89/571504789.db2.gz FZIFKBJLIYHAAG-ZRUWLVFBSA-N -1 3 642.774 7.612 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000150457053 571504819 /nfs/dbraw/zinc/50/48/19/571504819.db2.gz FZIFKBJLIYHAAG-MDLGLMBTSA-N -1 3 642.774 7.612 50 30 KKEAHM CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)Nc1ccc(Cl)c(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[n-]2)c1 ZINC000150483953 571514626 /nfs/dbraw/zinc/51/46/26/571514626.db2.gz BRRRBTNURPYFBV-UHFFFAOYSA-N -1 3 776.677 13.355 50 30 KKEAHM Cc1ccc(Nc2c(Nc3ccc(/N=C/c4ccc5ccccc5c4[O-])cc3)cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000150489317 571516824 /nfs/dbraw/zinc/51/68/24/571516824.db2.gz BDCATMLINVXGSX-XKEUZUKWSA-N -1 3 720.623 9.564 50 30 KKEAHM CCCCCCCCCC/C=C\CCCC[C@H]1CC(=O)N(c2ccc(Cl)c(Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[n-]3)c2)C1=O ZINC000150608111 571522858 /nfs/dbraw/zinc/52/28/58/571522858.db2.gz PZHJQLHKUROTRN-IPYQYMIDSA-N -1 3 708.558 10.989 50 30 KKEAHM Cc1cccn2c(=O)c(C=NNc3ccc([N+](=O)[O-])cc3S(=O)(=O)[N-]c3ccccc3Cl)c(Nc3ccc(SC(F)F)cc3)nc12 ZINC000170621874 571562861 /nfs/dbraw/zinc/56/28/61/571562861.db2.gz DYAGDVOXGKENES-MHDJOFBISA-N -1 3 686.122 6.870 50 30 KKEAHM CC([O-])=C1C=CC(=Nc2cc(Sc3ccc(Cl)cc3)c(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C=C1 ZINC000334157998 572152487 /nfs/dbraw/zinc/15/24/87/572152487.db2.gz HIKACXFNYYAZEF-UHFFFAOYSA-N -1 3 530.933 6.723 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(F)cc4)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000334161128 572154354 /nfs/dbraw/zinc/15/43/54/572154354.db2.gz UJLVGILLKJYVEQ-OKCVXOCRSA-N -1 3 538.543 6.729 50 30 KKEAHM Cc1cc(Br)c(Nc2nc(=NN=Cc3cc(I)cc(I)c3[O-])nc(N3CCOCC3)[nH]2)cc1Cl ZINC000252588374 572266371 /nfs/dbraw/zinc/26/63/71/572266371.db2.gz ABMGHUREUSIAGS-UHFFFAOYSA-N -1 3 770.595 5.537 50 30 KKEAHM Cc1ccc(C)c(N=C2S/C(=C\c3cc([O-])ccc3Br)C(=O)N2c2cc(C)ccc2C)c1 ZINC000252599264 572267261 /nfs/dbraw/zinc/26/72/61/572267261.db2.gz DHTGRNBYJWOWRY-HSWHWTNLSA-N -1 3 507.453 7.197 50 30 KKEAHM Cc1ccc(N=C2S/C(=C/c3cc([O-])ccc3Br)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000252609511 572268090 /nfs/dbraw/zinc/26/80/90/572268090.db2.gz HTQDMQNHDRYZHC-NUQYHMEBSA-N -1 3 507.453 7.197 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NCc2ccc3c(c2)OCO3)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000252615810 572268684 /nfs/dbraw/zinc/26/86/84/572268684.db2.gz JVDAYUDOYBPXMZ-UHFFFAOYSA-N -1 3 506.567 5.105 50 30 KKEAHM Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=[NH+][N-]c1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000254480509 1072856844 /nfs/dbraw/zinc/85/68/44/1072856844.db2.gz UWSDGCPSAUFCJK-UHFFFAOYSA-N -1 3 573.679 5.553 50 30 KKEAHM COc1cc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000000659725 551515314 /nfs/dbraw/zinc/51/53/14/551515314.db2.gz VZCWRUMABOQMDR-UHFFFAOYSA-N -1 3 522.439 5.819 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000000666919 551517958 /nfs/dbraw/zinc/51/79/58/551517958.db2.gz OSUWSLKXPZXDPE-UZTOHYMASA-N -1 3 522.041 6.292 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000000672586 551519786 /nfs/dbraw/zinc/51/97/86/551519786.db2.gz STGHRSSSERIWNS-YMGMXPECSA-N -1 3 565.464 6.550 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000000672578 551519804 /nfs/dbraw/zinc/51/98/04/551519804.db2.gz STGHRSSSERIWNS-JYRCXFKTSA-N -1 3 565.464 6.550 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000000703133 551530797 /nfs/dbraw/zinc/53/07/97/551530797.db2.gz CIPNXFRBMRYFJP-AREMUKBSSA-N -1 3 570.623 6.468 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(C)c(Br)c3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000000720402 551537238 /nfs/dbraw/zinc/53/72/38/551537238.db2.gz UAMWCNDXKMLXJX-XMMPIXPASA-N -1 3 538.394 5.566 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(NC(=O)c3cccc(C)c3)cc2)c1[O-] ZINC000000725358 551537957 /nfs/dbraw/zinc/53/79/57/551537957.db2.gz BQQLPUUHZMNWLZ-BRJLIKDPSA-N -1 3 518.205 6.237 50 30 KKEAHM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc(Br)c1[O-] ZINC000000729565 551539335 /nfs/dbraw/zinc/53/93/35/551539335.db2.gz PACIYGJOGWLZGY-QUGAMOGWSA-N -1 3 505.412 6.451 50 30 KKEAHM COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(Br)c1[O-] ZINC000000729562 551539476 /nfs/dbraw/zinc/53/94/76/551539476.db2.gz PACIYGJOGWLZGY-MRDQGFSESA-N -1 3 505.412 6.451 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000000844222 551548060 /nfs/dbraw/zinc/54/80/60/551548060.db2.gz OBNAWCDZVUUNLI-HSZRJFAPSA-N -1 3 512.400 5.265 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CC[C@@H](C)C5)cc3n2)cc1 ZINC000000845170 551548285 /nfs/dbraw/zinc/54/82/85/551548285.db2.gz QISVFMGVLMVQID-CYBMUJFWSA-N -1 3 511.529 5.734 50 30 KKEAHM C[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5cccs5)cc4C(F)(F)F)c3Br)sc2C1 ZINC000000996012 551594572 /nfs/dbraw/zinc/59/45/72/551594572.db2.gz QBWRLQDTRUOVIB-JTQLQIEISA-N -1 3 566.428 6.549 50 30 KKEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5cccs5)cc4C(F)(F)F)c3Br)sc2C1 ZINC000000996013 551594590 /nfs/dbraw/zinc/59/45/90/551594590.db2.gz QBWRLQDTRUOVIB-SNVBAGLBSA-N -1 3 566.428 6.549 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(Cl)c1[O-] ZINC000001132171 551615932 /nfs/dbraw/zinc/61/59/32/551615932.db2.gz OMEPAFNYWRWEQK-INXRYCJYSA-N -1 3 556.030 5.667 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000001182245 551621059 /nfs/dbraw/zinc/62/10/59/551621059.db2.gz BSKBNXHQNOUPBV-WGDIFIGCSA-N -1 3 505.412 6.533 50 30 KKEAHM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000001434712 551670646 /nfs/dbraw/zinc/67/06/46/551670646.db2.gz MEZHBYFCCZVRLA-QZXCRCNTSA-N -1 3 581.463 6.169 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001449924 551674906 /nfs/dbraw/zinc/67/49/06/551674906.db2.gz LQXOGNYBOBNZOQ-SANMLTNESA-N -1 3 574.655 6.121 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001450340 551675313 /nfs/dbraw/zinc/67/53/13/551675313.db2.gz NGTLVAREBNSXTK-SANMLTNESA-N -1 3 574.655 6.066 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000001450367 551675598 /nfs/dbraw/zinc/67/55/98/551675598.db2.gz ZTBVVHYOSLMZEG-RUZDIDTESA-N -1 3 530.602 5.804 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000001480648 551681870 /nfs/dbraw/zinc/68/18/70/551681870.db2.gz KJMVJJARQARTPL-RUZDIDTESA-N -1 3 530.602 5.722 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000001480657 551681953 /nfs/dbraw/zinc/68/19/53/551681953.db2.gz PRCGLGHBRZNZLX-VWLOTQADSA-N -1 3 530.602 5.722 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000001482275 551682660 /nfs/dbraw/zinc/68/26/60/551682660.db2.gz GHZMFQUZEWEPBD-VWLOTQADSA-N -1 3 530.602 5.804 50 30 KKEAHM CCC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)sc2C1 ZINC000001833705 551711936 /nfs/dbraw/zinc/71/19/36/551711936.db2.gz YVHLWBAEWSJRBL-HNNXBMFYSA-N -1 3 501.674 5.313 50 30 KKEAHM COc1cc(Cl)cc(/C=N/c2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)c1[O-] ZINC000001882899 551724609 /nfs/dbraw/zinc/72/46/09/551724609.db2.gz JLNCPSJAHQOQGD-KIBLKLHPSA-N -1 3 539.156 6.871 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1nn3c(nc(-c4cccs4)cc3C(F)(F)F)c1Br)CCCCC2 ZINC000001886065 551725631 /nfs/dbraw/zinc/72/56/31/551725631.db2.gz SESFXNZVQIXDCR-UHFFFAOYSA-N -1 3 566.428 6.693 50 30 KKEAHM CCCCOP(=O)(OCCCC)[C@]1([N-]S(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21 ZINC000001891303 551726491 /nfs/dbraw/zinc/72/64/91/551726491.db2.gz QGCMPRJGYVIUER-XMMPIXPASA-N -1 3 570.442 6.120 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(-c3nc4cc(C)ccc4o3)cc2)c1[O-] ZINC000001955154 551735758 /nfs/dbraw/zinc/73/57/58/551735758.db2.gz MTASXPNILPPPAL-RPPGKUMJSA-N -1 3 530.216 7.183 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2cccc(-c3nc4cc(C)cc(C)c4o3)c2)c1[O-] ZINC000002051908 551738786 /nfs/dbraw/zinc/73/87/86/551738786.db2.gz RPVCXWSBMMDVON-KBKYJPHKSA-N -1 3 530.216 7.101 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1cc3nc(-c4ccc(Cl)c(Cl)c4)cc(C(F)(F)F)n3n1)CCCCC2 ZINC000002061969 551742974 /nfs/dbraw/zinc/74/29/74/551742974.db2.gz WPRFDMHOHYLEAH-UHFFFAOYSA-N -1 3 550.393 7.176 50 30 KKEAHM C=CCc1cccc([C@@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccccc2OCc2ccccc2)c1[O-] ZINC000002085859 551755728 /nfs/dbraw/zinc/75/57/28/551755728.db2.gz VIFOJSFDKUFOPL-GDLZYMKVSA-N -1 3 584.470 6.374 50 30 KKEAHM CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)[N-]c3sc4c(c3C#N)CCC4)c3ccccc3n2)c1 ZINC000002108664 551766265 /nfs/dbraw/zinc/76/62/65/551766265.db2.gz IGLWWHQOKISEQL-UHFFFAOYSA-N -1 3 512.660 6.238 50 30 KKEAHM Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2s1 ZINC000002186899 551787914 /nfs/dbraw/zinc/78/79/14/551787914.db2.gz NWCCFFUYIXRXGB-KBKYJPHKSA-N -1 3 546.899 7.208 50 30 KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccc(-c3ccccc3)cc2)n1 ZINC000002270399 551804969 /nfs/dbraw/zinc/80/49/69/551804969.db2.gz OHGJODKYZVFQBL-UHFFFAOYSA-N -1 3 505.409 6.989 50 30 KKEAHM CCCCCOc1ccc(N=C([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)Nc2nc(C)cc(C)n2)cc1 ZINC000002299621 551807723 /nfs/dbraw/zinc/80/77/23/551807723.db2.gz VITCZCBQSZFCGR-UHFFFAOYSA-N -1 3 515.445 6.891 50 30 KKEAHM CCOC(=O)[C@@]([N-]c1cccc(C(F)(F)F)c1)(NC(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000002300434 551807849 /nfs/dbraw/zinc/80/78/49/551807849.db2.gz MEVZWYVDKJNWLP-QGZVFWFLSA-N -1 3 502.333 5.388 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(C(=O)OC)cc3)sc2c1 ZINC000001451439 552078036 /nfs/dbraw/zinc/07/80/36/552078036.db2.gz JNJURYQFKAQICN-XMMPIXPASA-N -1 3 528.586 5.437 50 30 KKEAHM CC(C)OP(=O)(OC(C)C)[C@]1([N-]S(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21 ZINC000002275065 552086417 /nfs/dbraw/zinc/08/64/17/552086417.db2.gz WYWVFHQWDDIXIR-JOCHJYFZSA-N -1 3 542.388 5.336 50 30 KKEAHM C=CCc1cccc([C@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccccc2OCC)c1[O-] ZINC000002746673 552174092 /nfs/dbraw/zinc/17/40/92/552174092.db2.gz HOOKXIHGMJGSLO-DEOSSOPVSA-N -1 3 569.399 5.036 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002757889 552179681 /nfs/dbraw/zinc/17/96/81/552179681.db2.gz DXEKSZWLLQBCMR-HFJWLAOPSA-N -1 3 558.096 5.721 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002757888 552179711 /nfs/dbraw/zinc/17/97/11/552179711.db2.gz DXEKSZWLLQBCMR-QYBDOPJKSA-N -1 3 558.096 5.721 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1ccc(COc3cc(Cl)ccc3Cl)o1)CCCCCCCCCC2 ZINC000002764992 552183291 /nfs/dbraw/zinc/18/32/91/552183291.db2.gz XXOZTWUDCDVFBX-UHFFFAOYSA-N -1 3 531.505 8.570 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002775697 552186658 /nfs/dbraw/zinc/18/66/58/552186658.db2.gz SPOJOFQGLUDWLZ-CRICUBBOSA-N -1 3 546.447 5.649 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002776376 552187184 /nfs/dbraw/zinc/18/71/84/552187184.db2.gz CYSLICZRWGFRAB-GKVSMKOHSA-N -1 3 574.899 6.522 50 30 KKEAHM CC(C)COc1cccc(-c2cc(C(=O)NC(=S)[N-]c3sc4c(c3C#N)CC[C@@H](C)C4)c3ccccc3n2)c1 ZINC000002783266 552188936 /nfs/dbraw/zinc/18/89/36/552188936.db2.gz YQUPSMIIXSBSLK-LJQANCHMSA-N -1 3 554.741 7.121 50 30 KKEAHM CC(C)COc1cccc(-c2cc(C(=O)NC(=S)[N-]c3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3n2)c1 ZINC000002783265 552189006 /nfs/dbraw/zinc/18/90/06/552189006.db2.gz YQUPSMIIXSBSLK-IBGZPJMESA-N -1 3 554.741 7.121 50 30 KKEAHM Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NC(=S)[N-]c3sc4c(c3C#N)CC[C@@H](C)C4)cc12 ZINC000002801893 552194935 /nfs/dbraw/zinc/19/49/35/552194935.db2.gz PYUCXCNNHIUNFJ-QGZVFWFLSA-N -1 3 512.704 6.491 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2s1)Nc1cccc([N+](=O)[O-])c1 ZINC000003092587 552286969 /nfs/dbraw/zinc/28/69/69/552286969.db2.gz AMRDHJWXANXOCD-BHGWPJFGSA-N -1 3 543.424 6.154 50 30 KKEAHM COc1cc(-c2ccc(/N=C/c3cc(Cl)ccc3O)c(OC)c2)ccc1/N=C/c1cc(Cl)ccc1[O-] ZINC000003143523 552296196 /nfs/dbraw/zinc/29/61/96/552296196.db2.gz GZKVUQSKNLWQOX-IHXWQEJPSA-N -1 3 521.400 7.590 50 30 KKEAHM Cc1cc(I)c([O-])c(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1 ZINC000003170306 552298999 /nfs/dbraw/zinc/29/89/99/552298999.db2.gz NBEUMVRRBVIQAW-MZJWZYIUSA-N -1 3 504.327 7.017 50 30 KKEAHM Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1S(=O)(=O)[N-]/N=C/c1c(Cl)cccc1Cl ZINC000003467091 552389932 /nfs/dbraw/zinc/38/99/32/552389932.db2.gz BTQRCCDKURIQCL-LSFURLLWSA-N -1 3 523.872 5.162 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000003629548 552396812 /nfs/dbraw/zinc/39/68/12/552396812.db2.gz LEMQIJMAVHQUMR-HNNXBMFYSA-N -1 3 558.029 7.405 50 30 KKEAHM CC(C)(c1ccc(Oc2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2)cc1)c1ccc(Oc2ccc(/N=C/c3c(O)ccc4ccccc43)cc2)cc1 ZINC000004016330 552427269 /nfs/dbraw/zinc/42/72/69/552427269.db2.gz GHYZUEFKIJAPPP-ZCWBFZHQSA-N -1 3 718.853 12.816 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000004067505 552432925 /nfs/dbraw/zinc/43/29/25/552432925.db2.gz QFFUMWYJDFGFQK-WNSKOXEYSA-N -1 3 546.845 5.741 50 30 biogenic,in-vitro KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000004067571 552432982 /nfs/dbraw/zinc/43/29/82/552432982.db2.gz RSJRVPDBZHQCFT-NGOKVRLYSA-N -1 3 580.519 6.791 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000004112743 552438401 /nfs/dbraw/zinc/43/84/01/552438401.db2.gz CKZDZDODDIJRTB-HFJWLAOPSA-N -1 3 576.542 6.756 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000005355921 552498990 /nfs/dbraw/zinc/49/89/90/552498990.db2.gz ZOQBXZJYODURRI-QFIPXVFZSA-N -1 3 518.635 6.017 50 30 KKEAHM O=C1[N-]/C(=N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S[C@@H]1Cc1cc(Cl)ccc1Cl ZINC000006142425 552543483 /nfs/dbraw/zinc/54/34/83/552543483.db2.gz QRRWGRPMSKYHMA-DUVZWTOYSA-N -1 3 512.340 6.436 50 30 KKEAHM O=C1[N-]/C(=N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S[C@@H]1Cc1cccc(C(F)(F)F)c1 ZINC000006142427 552543512 /nfs/dbraw/zinc/54/35/12/552543512.db2.gz CSBFAOUFRCUMCL-NPAZAKLCSA-N -1 3 511.447 6.148 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccc2C)[C@@H]3c2cc(Cl)c([O-])c(OC)c2)cc1OC ZINC000006459991 552590178 /nfs/dbraw/zinc/59/01/78/552590178.db2.gz AXCFTEFLILHMEZ-KEEVHDRGSA-N -1 3 589.088 6.380 50 30 KKEAHM COc1cc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc(Br)c1[O-] ZINC000008396127 552994908 /nfs/dbraw/zinc/99/49/08/552994908.db2.gz YPUPBCZZEILLSG-BUNZEZOSSA-N -1 3 509.425 6.589 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1nn3c(nc(-c4cc(Br)cs4)cc3C(F)(F)F)c1Br)CCCC2 ZINC000008398393 552998928 /nfs/dbraw/zinc/99/89/28/552998928.db2.gz XZIBZWBTTPYGJG-UHFFFAOYSA-N -1 3 631.297 7.066 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cc4nc(-c5ccc(Br)cc5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000008430181 553021035 /nfs/dbraw/zinc/02/10/35/553021035.db2.gz CQDWCEUNSPCRRV-OAHLLOKOSA-N -1 3 602.480 7.514 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008433248 553028184 /nfs/dbraw/zinc/02/81/84/553028184.db2.gz CPGNKBXILRHJNY-HSZRJFAPSA-N -1 3 548.661 6.026 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000008440114 553036762 /nfs/dbraw/zinc/03/67/62/553036762.db2.gz SEDHYIFVHXUKLC-GKVSMKOHSA-N -1 3 590.898 5.758 50 30 biogenic,in-vitro KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008441059 553039224 /nfs/dbraw/zinc/03/92/24/553039224.db2.gz IPYRJRNPYBSGED-RUZDIDTESA-N -1 3 531.077 7.593 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008441703 553041880 /nfs/dbraw/zinc/04/18/80/553041880.db2.gz UKUZAPUKTXGZKI-SANMLTNESA-N -1 3 508.599 7.005 50 30 KKEAHM CCc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008441703 553041882 /nfs/dbraw/zinc/04/18/82/553041882.db2.gz UKUZAPUKTXGZKI-SANMLTNESA-N -1 3 508.599 7.005 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4cc5ccccc5o4)[C@@H]3c3ccc(N(C)C)cc3)nc2c(C)c1 ZINC000008441729 553041917 /nfs/dbraw/zinc/04/19/17/553041917.db2.gz JPFCTPPHBKNVHY-SANMLTNESA-N -1 3 523.614 6.508 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3ccc(N(C)C)cc3)nc2c(C)c1 ZINC000008441729 553041920 /nfs/dbraw/zinc/04/19/20/553041920.db2.gz JPFCTPPHBKNVHY-SANMLTNESA-N -1 3 523.614 6.508 50 30 KKEAHM Cc1cc(Br)c(Nc2nc(=NN=Cc3cc(I)cc(I)c3[O-])nc(N3CCOCC3)[nH]2)cc1Cl ZINC000008443195 553045618 /nfs/dbraw/zinc/04/56/18/553045618.db2.gz ABMGHUREUSIAGS-NSKAYECMSA-N -1 3 770.595 5.537 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC ZINC000008743997 553133915 /nfs/dbraw/zinc/13/39/15/553133915.db2.gz LSYABCVXXSIWDC-CVJKAFSHSA-N -1 3 509.480 5.905 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC ZINC000008743997 553133917 /nfs/dbraw/zinc/13/39/17/553133917.db2.gz LSYABCVXXSIWDC-CVJKAFSHSA-N -1 3 509.480 5.905 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccccc3I)nc(Nc3ccccc3)n2)cc1 ZINC000008872697 553173791 /nfs/dbraw/zinc/17/37/91/553173791.db2.gz IFNCYQKRNBWSTP-ZVHZXABRSA-N -1 3 552.336 5.318 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(-c4ccc(Br)cc4)o3)nc(Nc3ccccc3)n2)cc1 ZINC000008872778 553174044 /nfs/dbraw/zinc/17/40/44/553174044.db2.gz WFWWXAWJMFOTPN-NTFVMDSBSA-N -1 3 571.395 6.736 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(Cl)cc4Cl)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872783 553174159 /nfs/dbraw/zinc/17/41/59/553174159.db2.gz HGCSGQMCSVCUEO-BVMLUPFRSA-N -1 3 589.443 7.897 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(Cl)cc4)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872785 553174187 /nfs/dbraw/zinc/17/41/87/553174187.db2.gz XIVIGPAMTUYQAB-UHBFCERESA-N -1 3 554.998 7.243 50 30 KKEAHM COc1ccc(-c2cn(/N=C/c3ccc(Cl)cc3Cl)c([N-]C(=O)Nc3ccc(F)cc3F)n2)cc1 ZINC000008873001 553174597 /nfs/dbraw/zinc/17/45/97/553174597.db2.gz WCTMGNJEGRPSFV-XKJRVUDJSA-N -1 3 516.335 6.670 50 30 KKEAHM O=C([N-]c1nc(-c2ccc(F)cc2)cn1/N=C/c1ccc(Cl)cc1Cl)Nc1ccccc1Cl ZINC000008873004 553174611 /nfs/dbraw/zinc/17/46/11/553174611.db2.gz SOFXLQHKIIHDKO-KVSWJAHQSA-N -1 3 502.764 7.176 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008915059 553186040 /nfs/dbraw/zinc/18/60/40/553186040.db2.gz FSOSTARUBPDHAL-HSZRJFAPSA-N -1 3 502.661 7.001 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000008973651 553195147 /nfs/dbraw/zinc/19/51/47/553195147.db2.gz AAMZJVAGQQDSGI-DEOSSOPVSA-N -1 3 502.567 6.316 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008980575 553196032 /nfs/dbraw/zinc/19/60/32/553196032.db2.gz CPDHYVVDKJGWPZ-XMMPIXPASA-N -1 3 518.566 5.852 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000009008014 553198537 /nfs/dbraw/zinc/19/85/37/553198537.db2.gz PJCFIYHXZYCJCG-QHCPKHFHSA-N -1 3 516.575 5.413 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000009010200 553199743 /nfs/dbraw/zinc/19/97/43/553199743.db2.gz BDIROGJSONMMGD-WXTAPIANSA-N -1 3 526.029 5.766 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000009041397 553202302 /nfs/dbraw/zinc/20/23/02/553202302.db2.gz RBXDWDHNBWUNEH-HSZRJFAPSA-N -1 3 502.548 5.105 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009068348 553206676 /nfs/dbraw/zinc/20/66/76/553206676.db2.gz GHSHMRXUEMOWLA-VWLOTQADSA-N -1 3 514.603 6.220 50 30 KKEAHM CC(C)CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000009124626 553213069 /nfs/dbraw/zinc/21/30/69/553213069.db2.gz IYVQHWRGNQWVKH-OSPHWJPCSA-N -1 3 504.608 5.674 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cccc(Br)c3)sc2c1 ZINC000009177807 553216318 /nfs/dbraw/zinc/21/63/18/553216318.db2.gz INRCZOCNDPHKGP-NRFANRHFSA-N -1 3 505.393 6.150 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(F)c2)cc1 ZINC000009186512 553217724 /nfs/dbraw/zinc/21/77/24/553217724.db2.gz JQZXNDXCYSIMNS-DEOSSOPVSA-N -1 3 502.567 6.234 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(CC)cc2)nc1C ZINC000009270934 553230444 /nfs/dbraw/zinc/23/04/44/553230444.db2.gz NERHQMWLRVKWAK-QFIPXVFZSA-N -1 3 520.607 5.291 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000009271311 553230632 /nfs/dbraw/zinc/23/06/32/553230632.db2.gz DDGHXCFBELOQJP-VWLOTQADSA-N -1 3 514.603 6.185 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000009271310 553230785 /nfs/dbraw/zinc/23/07/85/553230785.db2.gz DDGHXCFBELOQJP-RUZDIDTESA-N -1 3 514.603 6.185 50 30 KKEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C(C)(C)C)on2)cc1 ZINC000009272385 553231751 /nfs/dbraw/zinc/23/17/51/553231751.db2.gz ZGQZRMSPKSEZQJ-QHCPKHFHSA-N -1 3 523.427 6.641 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2F)cc1 ZINC000009274335 553232445 /nfs/dbraw/zinc/23/24/45/553232445.db2.gz YPBSFVLXOAKXBR-XMMPIXPASA-N -1 3 502.567 6.234 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000009292225 553234815 /nfs/dbraw/zinc/23/48/15/553234815.db2.gz IXMSPMNVOYHCLU-MYYSRTQBSA-N -1 3 516.619 5.884 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000009302000 553236174 /nfs/dbraw/zinc/23/61/74/553236174.db2.gz APMGVAISEQQVLA-DEOSSOPVSA-N -1 3 516.575 5.495 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000009302150 553236398 /nfs/dbraw/zinc/23/63/98/553236398.db2.gz MIVODXLOWUNYJA-DEOSSOPVSA-N -1 3 500.620 6.895 50 30 KKEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000009302150 553236400 /nfs/dbraw/zinc/23/64/00/553236400.db2.gz MIVODXLOWUNYJA-DEOSSOPVSA-N -1 3 500.620 6.895 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000009350589 553245323 /nfs/dbraw/zinc/24/53/23/553245323.db2.gz GBMCEOGDLLQHRF-IVCQMTBJSA-N -1 3 512.587 5.720 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)cc1 ZINC000009354187 553245732 /nfs/dbraw/zinc/24/57/32/553245732.db2.gz GFLDJKGHCIPUFS-DFXXOVSGSA-N -1 3 514.622 5.043 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000009373774 553250466 /nfs/dbraw/zinc/25/04/66/553250466.db2.gz KWLIMVNNCLKXJE-VWLOTQADSA-N -1 3 514.603 6.049 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccs3)sc2c1 ZINC000009412494 553257656 /nfs/dbraw/zinc/25/76/56/553257656.db2.gz ZHAVJIRSPJDGBY-FATZIPQQSA-N -1 3 518.616 5.863 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000009424116 553258506 /nfs/dbraw/zinc/25/85/06/553258506.db2.gz FCPMNAMXJJEXKP-DEOSSOPVSA-N -1 3 514.559 5.173 50 30 KKEAHM Cc1cc2ccccn2c1C(=O)c1ccc([N-]N=C2C(=O)Nc3c2cc(Cl)cc3Cl)c([N+](=O)[O-])c1 ZINC000012563605 553395878 /nfs/dbraw/zinc/39/58/78/553395878.db2.gz MSWWODIFFYLRRJ-UHFFFAOYSA-N -1 3 508.321 5.462 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000013549063 553469893 /nfs/dbraw/zinc/46/98/93/553469893.db2.gz LUNUNBZLAKMUTE-XMMPIXPASA-N -1 3 500.576 5.659 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 ZINC000013550611 553470268 /nfs/dbraw/zinc/47/02/68/553470268.db2.gz LOTCVAQTTUVMAP-HSZRJFAPSA-N -1 3 504.633 6.492 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2OC)cc1C ZINC000013549448 553470274 /nfs/dbraw/zinc/47/02/74/553470274.db2.gz GCACQWFNOIDTGX-VWLOTQADSA-N -1 3 514.603 6.022 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2OC)cc1C ZINC000013549448 553470277 /nfs/dbraw/zinc/47/02/77/553470277.db2.gz GCACQWFNOIDTGX-VWLOTQADSA-N -1 3 514.603 6.022 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000013551269 553470470 /nfs/dbraw/zinc/47/04/70/553470470.db2.gz OOUPVPAJAIXGKK-NRFANRHFSA-N -1 3 506.580 5.037 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(sc(/N=C/c3ccc([O-])cc3)c2C(=O)Nc2ccc(Br)cc2)C1 ZINC000015946453 553544396 /nfs/dbraw/zinc/54/43/96/553544396.db2.gz OYWMZDLEXNJBIN-PYWPZVNCSA-N -1 3 511.485 7.370 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000016729869 553575973 /nfs/dbraw/zinc/57/59/73/553575973.db2.gz KJYYSLAXXOKQOM-QHCPKHFHSA-N -1 3 505.640 6.106 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000016805775 553583004 /nfs/dbraw/zinc/58/30/04/553583004.db2.gz SBOVVNWALVCZKW-MHZLTWQESA-N -1 3 526.658 7.265 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000016805775 553583007 /nfs/dbraw/zinc/58/30/07/553583007.db2.gz SBOVVNWALVCZKW-MHZLTWQESA-N -1 3 526.658 7.265 50 30 KKEAHM COc1cc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000018195389 553608626 /nfs/dbraw/zinc/60/86/26/553608626.db2.gz YJOGXCIDSALQIF-HHHXNRCGSA-N -1 3 521.617 5.954 50 30 KKEAHM CC(C)(C)c1cc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(C(C)(C)C)c1O ZINC000018200777 553610235 /nfs/dbraw/zinc/61/02/35/553610235.db2.gz NVPHQYIHRYXKSO-QKKBWIMNSA-N -1 3 519.667 5.384 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000019855045 553624143 /nfs/dbraw/zinc/62/41/43/553624143.db2.gz GDZKSQYXJHQXJU-HSZRJFAPSA-N -1 3 526.427 5.511 50 30 KKEAHM CCOc1cc(/C=C2\SC(=Nc3ccccc3CC)N(c3ccccc3CC)C2=O)cc(Cl)c1[O-] ZINC000083293589 553676379 /nfs/dbraw/zinc/67/63/79/553676379.db2.gz ZJQGZMBLVIETRC-LGSKZASQSA-N -1 3 507.055 7.378 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000097939708 553760425 /nfs/dbraw/zinc/76/04/25/553760425.db2.gz ZMXCQPSKYTVKEP-WGDIFIGCSA-N -1 3 602.547 5.830 50 30 KKEAHM CCCCCCCCCCCCCCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)c(F)c21 ZINC000097944972 553770638 /nfs/dbraw/zinc/77/06/38/553770638.db2.gz AJDFUJBQUMHNRP-UHFFFAOYSA-N -1 3 505.650 6.089 50 30 KKEAHM Cc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1 ZINC000097946756 553781561 /nfs/dbraw/zinc/78/15/61/553781561.db2.gz IZFCCJLAMBFXNC-CVYRBCPQSA-N -1 3 543.645 6.460 50 30 KKEAHM Cc1ccc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1 ZINC000097946756 553781564 /nfs/dbraw/zinc/78/15/64/553781564.db2.gz IZFCCJLAMBFXNC-CVYRBCPQSA-N -1 3 543.645 6.460 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097951820 553811750 /nfs/dbraw/zinc/81/17/50/553811750.db2.gz OCFAOIGISJGXAL-SANMLTNESA-N -1 3 544.629 6.194 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097952166 553813482 /nfs/dbraw/zinc/81/34/82/553813482.db2.gz NVBQADXMKIQLND-SANMLTNESA-N -1 3 528.630 6.493 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000097952389 553815332 /nfs/dbraw/zinc/81/53/32/553815332.db2.gz GLJVJXUPOQAIMJ-DEOSSOPVSA-N -1 3 529.574 5.921 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000097952471 553816082 /nfs/dbraw/zinc/81/60/82/553816082.db2.gz ODFVSBDNIXCZNW-SANMLTNESA-N -1 3 528.630 6.439 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097952672 553817663 /nfs/dbraw/zinc/81/76/63/553817663.db2.gz RJWBYECVXCQESF-SANMLTNESA-N -1 3 526.614 6.030 50 30 KKEAHM CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097952672 553817666 /nfs/dbraw/zinc/81/76/66/553817666.db2.gz RJWBYECVXCQESF-SANMLTNESA-N -1 3 526.614 6.030 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000097955043 553827952 /nfs/dbraw/zinc/82/79/52/553827952.db2.gz VCPAFSTVRCEUTE-SGANQWHYSA-N -1 3 528.586 5.425 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000097955086 553828366 /nfs/dbraw/zinc/82/83/66/553828366.db2.gz IOMDXLIZGUSVTP-CBZJRKILSA-N -1 3 540.641 6.535 50 30 KKEAHM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000097955113 553828670 /nfs/dbraw/zinc/82/86/70/553828670.db2.gz IZJZSYDKKSZKQN-YHAMSUFESA-N -1 3 542.632 6.839 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000097955097 553828712 /nfs/dbraw/zinc/82/87/12/553828712.db2.gz MUOTXTXHMXSLDV-BZQUYTCOSA-N -1 3 528.586 5.507 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097955160 553829523 /nfs/dbraw/zinc/82/95/23/553829523.db2.gz DBJNMHIIWNKVFE-MRDQGFSESA-N -1 3 526.614 6.028 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097955160 553829525 /nfs/dbraw/zinc/82/95/25/553829525.db2.gz DBJNMHIIWNKVFE-MRDQGFSESA-N -1 3 526.614 6.028 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000097955240 553830162 /nfs/dbraw/zinc/83/01/62/553830162.db2.gz MXWUXHVHVOHHSL-CPJLOUKISA-N -1 3 531.033 6.673 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097955294 553831013 /nfs/dbraw/zinc/83/10/13/553831013.db2.gz XIKOBSVLTLOWBK-QLXKLKPCSA-N -1 3 526.614 6.110 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097955667 553832365 /nfs/dbraw/zinc/83/23/65/553832365.db2.gz OZCGVPFPLKUTKR-XRHLQHRESA-N -1 3 540.641 6.418 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000097955694 553832903 /nfs/dbraw/zinc/83/29/03/553832903.db2.gz AIEXQUWTZBIGOD-IQMFZBJNSA-N -1 3 532.618 5.468 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(O)c3)sc2c1 ZINC000097955843 553834682 /nfs/dbraw/zinc/83/46/82/553834682.db2.gz LLTBIZLPLMRARC-MQNRADLISA-N -1 3 528.586 5.507 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(CC)cc2)nc1C ZINC000097956852 553842551 /nfs/dbraw/zinc/84/25/51/553842551.db2.gz AUSBMIBQPFLGCQ-HSZRJFAPSA-N -1 3 532.618 5.457 50 30 KKEAHM O=C1[N-]/C(=N\N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000097959784 553866193 /nfs/dbraw/zinc/86/61/93/553866193.db2.gz BURYFFRDICPOEP-KIZAIXKYSA-N -1 3 533.629 6.018 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967233 553915787 /nfs/dbraw/zinc/91/57/87/553915787.db2.gz AOTJTDZCRFGVMY-WHLCRQNOSA-N -1 3 554.668 6.808 50 30 KKEAHM CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967233 553915789 /nfs/dbraw/zinc/91/57/89/553915789.db2.gz AOTJTDZCRFGVMY-WHLCRQNOSA-N -1 3 554.668 6.808 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097967285 553916205 /nfs/dbraw/zinc/91/62/05/553916205.db2.gz VTOLIRNNZYXPDB-LBEKAKSKSA-N -1 3 598.677 6.375 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097967417 553918095 /nfs/dbraw/zinc/91/80/95/553918095.db2.gz QMGXVMABECFHJD-WHLCRQNOSA-N -1 3 554.668 6.890 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097967415 553918105 /nfs/dbraw/zinc/91/81/05/553918105.db2.gz QMGXVMABECFHJD-HMILPKGGSA-N -1 3 554.668 6.890 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000097967450 553918602 /nfs/dbraw/zinc/91/86/02/553918602.db2.gz AUVUHUUSWSYYMU-WENCNXQZSA-N -1 3 598.721 7.226 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097967512 553919356 /nfs/dbraw/zinc/91/93/56/553919356.db2.gz ZERQKSOSMFROFS-XDBZFTIUSA-N -1 3 570.667 6.590 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000097967530 553919737 /nfs/dbraw/zinc/91/97/37/553919737.db2.gz FHOPAFLEIUHOSK-WENCNXQZSA-N -1 3 574.658 7.503 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967560 553920277 /nfs/dbraw/zinc/92/02/77/553920277.db2.gz JAPJTOWDOVEXMI-NDEPHWFRSA-N -1 3 570.667 6.646 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097967597 553920604 /nfs/dbraw/zinc/92/06/04/553920604.db2.gz LMJKMAVCZXWNGS-GEFUHLBYSA-N -1 3 628.747 7.379 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000097967635 553920984 /nfs/dbraw/zinc/92/09/84/553920984.db2.gz XFXBPYNQAKCALO-HKBQPEDESA-N -1 3 628.747 7.291 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Br)c3)sc2c1 ZINC000097967671 553921484 /nfs/dbraw/zinc/92/14/84/553921484.db2.gz GNFQORWHTZHRIM-OWJWWREXSA-N -1 3 561.457 6.474 50 30 KKEAHM O=C([N-]Cc1ccccc1)[C@H](C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2ccco2)O1)C(NC(=O)c1ccco1)(C(F)(F)F)C(F)(F)F ZINC000033354981 553932609 /nfs/dbraw/zinc/93/26/09/553932609.db2.gz JBDJVNMNTRHWGL-MRXNPFEDSA-N -1 3 692.413 6.095 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097969154 553937498 /nfs/dbraw/zinc/93/74/98/553937498.db2.gz ARVUTJUCXDOALP-XDBZFTIUSA-N -1 3 570.667 6.508 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000097969219 553938453 /nfs/dbraw/zinc/93/84/53/553938453.db2.gz PCPYJZJBKHZVQZ-KTBRYMIGSA-N -1 3 618.711 7.380 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097969370 553940107 /nfs/dbraw/zinc/94/01/07/553940107.db2.gz VABLZELVRQNSCG-WHLCRQNOSA-N -1 3 552.652 6.584 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097969370 553940112 /nfs/dbraw/zinc/94/01/12/553940112.db2.gz VABLZELVRQNSCG-WHLCRQNOSA-N -1 3 552.652 6.584 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000097969955 553947306 /nfs/dbraw/zinc/94/73/06/553947306.db2.gz YGJCBRPRXSFJQS-MUUNZHRXSA-N -1 3 570.667 6.584 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1 ZINC000097969995 553948234 /nfs/dbraw/zinc/94/82/34/553948234.db2.gz ARUVKLHDGYVQME-XFSFLGPDSA-N -1 3 642.774 7.625 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000097970222 553951254 /nfs/dbraw/zinc/95/12/54/553951254.db2.gz BYRZQMYNSNSTJW-SONOPUAISA-N -1 3 584.694 6.836 50 30 KKEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc1 ZINC000097970232 553951276 /nfs/dbraw/zinc/95/12/76/553951276.db2.gz DONRJXXMKFYYOL-UKPGIYTDSA-N -1 3 633.795 8.213 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000097970266 553951658 /nfs/dbraw/zinc/95/16/58/553951658.db2.gz SWPMDHAPUGPLSN-ICACTRECSA-N -1 3 626.775 7.843 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000097970315 553952370 /nfs/dbraw/zinc/95/23/70/553952370.db2.gz PIXNNCFZLJJBGW-MNAQKMTRSA-N -1 3 618.711 7.380 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097970333 553952998 /nfs/dbraw/zinc/95/29/98/553952998.db2.gz NNGGFUBNPWOUDQ-IIMAJNMQSA-N -1 3 582.722 7.588 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097970569 553955917 /nfs/dbraw/zinc/95/59/17/553955917.db2.gz FSZLIGBAXAQBIQ-XBBWARJSSA-N -1 3 584.694 6.899 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097970623 553956708 /nfs/dbraw/zinc/95/67/08/553956708.db2.gz WDBFLAWGLSOKPX-WENCNXQZSA-N -1 3 598.721 7.289 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000097970751 553958339 /nfs/dbraw/zinc/95/83/39/553958339.db2.gz FITVUTYSXUATKF-XMMPIXPASA-N -1 3 563.473 6.776 50 30 KKEAHM CCCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)[N-]C3=NN=C(c4ccc(C)cc4)CS3)nc21 ZINC000097995364 554034076 /nfs/dbraw/zinc/03/40/76/554034076.db2.gz WDFLRRHAMIMJBS-JOCHJYFZSA-N -1 3 531.711 6.422 50 30 KKEAHM COc1ccc(Nc2nc(N=NCc3cc(I)ccc3[O-])nc(Nc3ccccc3)n2)cc1 ZINC000098001382 554052470 /nfs/dbraw/zinc/05/24/70/554052470.db2.gz PFHMHJHAKNBGME-AFUMVMLFSA-N -1 3 553.364 5.124 50 30 KKEAHM O=S(=O)(O[C@]1(c2ccc(C(F)(F)F)cc2)[N-]c2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000098005064 554056506 /nfs/dbraw/zinc/05/65/06/554056506.db2.gz NKLBPKOUTMMSNN-AREMUKBSSA-N -1 3 629.465 6.849 50 30 KKEAHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000098037067 554121147 /nfs/dbraw/zinc/12/11/47/554121147.db2.gz QNKHBWJSMRZWOV-DCFHFQCYSA-N -1 3 523.589 5.150 50 30 KKEAHM CCCCCCCCCCCCCCCCc1ccccc1C(=O)Nc1ccc(NC(=O)Nc2cccc(Cl)c2)c([O-])c1 ZINC000098044781 554129771 /nfs/dbraw/zinc/12/97/71/554129771.db2.gz UNCBFFNPTXIBGF-UHFFFAOYSA-N -1 3 606.251 10.966 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000098046550 554140787 /nfs/dbraw/zinc/14/07/87/554140787.db2.gz CQMOLHNQRACLLJ-MUUNZHRXSA-N -1 3 552.652 7.703 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3cc4ccccc4o3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000098046551 554140821 /nfs/dbraw/zinc/14/08/21/554140821.db2.gz CQMOLHNQRACLLJ-NDEPHWFRSA-N -1 3 552.652 7.703 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000098046620 554141669 /nfs/dbraw/zinc/14/16/69/554141669.db2.gz XOGYUSXJCKMTMW-HHHXNRCGSA-N -1 3 556.640 6.338 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000098046618 554141694 /nfs/dbraw/zinc/14/16/94/554141694.db2.gz ZVZHXENIRKZNOU-AREMUKBSSA-N -1 3 542.613 5.948 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)nc(N3CCCCC3)n2)cc1 ZINC000100036730 554191225 /nfs/dbraw/zinc/19/12/25/554191225.db2.gz SANNSBRVBATUTE-OGLMXYFKSA-N -1 3 600.552 5.568 50 30 KKEAHM [O-]c1ccccc1-c1cc(-c2ccc(Br)cc2)nc(N=NCc2ccc(Br)cc2)n1 ZINC000100058050 554197333 /nfs/dbraw/zinc/19/73/33/554197333.db2.gz PIANRDKPXSFNNY-VULFUBBASA-N -1 3 524.216 6.487 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000100076408 554204591 /nfs/dbraw/zinc/20/45/91/554204591.db2.gz BOSCIYXSYUMTRP-DWXRJYCRSA-N -1 3 570.480 5.875 50 30 KKEAHM N=C(Nc1nc2ccc(Cl)cc2c(-c2ccccc2)n1)N[C@@H](C=C([O-])c1cccs1)C(F)(F)F ZINC000100121450 554224426 /nfs/dbraw/zinc/22/44/26/554224426.db2.gz BBLSPIXQLOCFLV-GTVARFKMSA-N -1 3 503.937 6.268 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000053291063 554331494 /nfs/dbraw/zinc/33/14/94/554331494.db2.gz ODVYKTCMUIHVJQ-JOCHJYFZSA-N -1 3 519.420 6.459 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000053307705 554335396 /nfs/dbraw/zinc/33/53/96/554335396.db2.gz LTIRHCYVDPAIGS-VWLOTQADSA-N -1 3 530.621 6.915 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000053332200 554339109 /nfs/dbraw/zinc/33/91/09/554339109.db2.gz MXWUXHVHVOHHSL-LMKMVOKYSA-N -1 3 531.033 6.673 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053335985 554341457 /nfs/dbraw/zinc/34/14/57/554341457.db2.gz FPIFOBFPDCFIKZ-RUZDIDTESA-N -1 3 528.586 5.476 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000053336644 554341887 /nfs/dbraw/zinc/34/18/87/554341887.db2.gz FSWZYYONRZLUSZ-CLYVBNDRSA-N -1 3 538.625 6.276 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000053337650 554342307 /nfs/dbraw/zinc/34/23/07/554342307.db2.gz XJXDKTXKUQDRQU-LJAQVGFWSA-N -1 3 576.630 6.951 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000053338528 554342873 /nfs/dbraw/zinc/34/28/73/554342873.db2.gz SZADKFGJAVWAFH-MHZLTWQESA-N -1 3 570.667 6.547 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000053338969 554343239 /nfs/dbraw/zinc/34/32/39/554343239.db2.gz KFSUTYYSYOISJL-LMKMVOKYSA-N -1 3 546.645 5.939 50 30 KKEAHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C(/c1ccccc1Cl)N1CCCCC1 ZINC000100386218 554364865 /nfs/dbraw/zinc/36/48/65/554364865.db2.gz BRRMAQWVYIJRQU-HYOGKJQXSA-N -1 3 526.231 7.888 50 30 KKEAHM [O-]c1ccc(Br)cc1/C=N/c1ccc(/C=C/c2ccc(/N=C/c3cc(Br)ccc3O)cc2)cc1 ZINC000100457328 554396601 /nfs/dbraw/zinc/39/66/01/554396601.db2.gz BHOWRCIMYCZFEB-SDZURZCKSA-N -1 3 576.288 8.294 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000100532063 554410830 /nfs/dbraw/zinc/41/08/30/554410830.db2.gz VFIAGZFUJFJECK-HSZRJFAPSA-N -1 3 527.415 5.169 50 30 KKEAHM CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@@H]2CCCO2)[C@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000059620903 554414547 /nfs/dbraw/zinc/41/45/47/554414547.db2.gz VULGWCJDPOCGAQ-ZCYRUUNBSA-N -1 3 568.066 5.537 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100553575 554415435 /nfs/dbraw/zinc/41/54/35/554415435.db2.gz BEIFESRXCUTSIZ-KCWXNJEJSA-N -1 3 622.943 6.964 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100575998 554423314 /nfs/dbraw/zinc/42/33/14/554423314.db2.gz XAVFYYQPVQSXFY-DNOBIOAJSA-N -1 3 600.937 7.054 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100593320 554429455 /nfs/dbraw/zinc/42/94/55/554429455.db2.gz MNBAEYPXMCAEFK-XBBWARJSSA-N -1 3 626.544 6.418 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000100681095 554447247 /nfs/dbraw/zinc/44/72/47/554447247.db2.gz GGUHJXNZORSMFN-XMMPIXPASA-N -1 3 562.688 6.497 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000059844547 554447985 /nfs/dbraw/zinc/44/79/85/554447985.db2.gz IMODBXUNSJNCNZ-NSYGIPOTSA-N -1 3 556.453 5.485 50 30 KKEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@H]2c1ccc(Br)s1 ZINC000101089876 554581633 /nfs/dbraw/zinc/58/16/33/554581633.db2.gz IBNBTFDDFCJJTB-YEJXKQKISA-N -1 3 524.465 6.009 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000101204543 554674591 /nfs/dbraw/zinc/67/45/91/554674591.db2.gz RDRDQDBHKRTBIC-CLYVBNDRSA-N -1 3 616.505 5.122 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000101204558 554674608 /nfs/dbraw/zinc/67/46/08/554674608.db2.gz DYABTWZZEFCGBA-HMILPKGGSA-N -1 3 630.532 5.512 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000101204703 554674782 /nfs/dbraw/zinc/67/47/82/554674782.db2.gz FPQGSJRLDYYUCE-DNOBIOAJSA-N -1 3 616.505 5.122 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000101276762 554702960 /nfs/dbraw/zinc/70/29/60/554702960.db2.gz CAZODXHWYGAACF-TXTDGAROSA-N -1 3 594.689 6.616 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000101277735 554704291 /nfs/dbraw/zinc/70/42/91/554704291.db2.gz RLGDCJMKYZHUEJ-NEMSTITPSA-N -1 3 558.656 5.867 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000101293837 554710284 /nfs/dbraw/zinc/71/02/84/554710284.db2.gz IBIVLBGPLXQDSM-XXASTYAFSA-N -1 3 540.641 6.421 50 30 KKEAHM C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000101293837 554710286 /nfs/dbraw/zinc/71/02/86/554710286.db2.gz IBIVLBGPLXQDSM-XXASTYAFSA-N -1 3 540.641 6.421 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000101313376 554721867 /nfs/dbraw/zinc/72/18/67/554721867.db2.gz RHZWNBUVTBSJLJ-NXLSWJSLSA-N -1 3 500.551 5.935 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000101313659 554721907 /nfs/dbraw/zinc/72/19/07/554721907.db2.gz PTRACXRQXCDCRQ-VURVUJTCSA-N -1 3 552.652 6.428 50 30 KKEAHM C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000101313659 554721910 /nfs/dbraw/zinc/72/19/10/554721910.db2.gz PTRACXRQXCDCRQ-VURVUJTCSA-N -1 3 552.652 6.428 50 30 KKEAHM CCCCCCCCCCCC[C@@H](CCC(=O)[N-]OCc1ccccc1)C(=O)NOCc1ccccc1 ZINC000101356785 554740524 /nfs/dbraw/zinc/74/05/24/554740524.db2.gz SEUQKFSZJIZJJH-LJAQVGFWSA-N -1 3 510.719 7.190 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2ccc(Cl)cc2Cl)cc1OC ZINC000102052577 554871943 /nfs/dbraw/zinc/87/19/43/554871943.db2.gz BJBUJJBVJOZCMQ-QLXKLKPCSA-N -1 3 562.453 6.448 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2cccc(Br)c2)cc1OC ZINC000102052689 554871991 /nfs/dbraw/zinc/87/19/91/554871991.db2.gz KLMXAPULSDZPQJ-SIBVEZHUSA-N -1 3 572.459 5.904 50 30 KKEAHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=C(/c1ccccc1Cl)N1CCOCC1 ZINC000102313479 554910225 /nfs/dbraw/zinc/91/02/25/554910225.db2.gz IBXVOJXKYXQZNN-OHYPFYFLSA-N -1 3 528.203 6.735 50 30 KKEAHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1/cc(C)c2ccccc2n1-c1ccccc1 ZINC000102313248 554910246 /nfs/dbraw/zinc/91/02/46/554910246.db2.gz YSTUFMBSCCHSJX-KARKAFJISA-N -1 3 537.814 8.155 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102483856 554937652 /nfs/dbraw/zinc/93/76/52/554937652.db2.gz SOYUDVXGWWMOBB-MOBKVPTQSA-N -1 3 504.633 6.290 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccc(Br)c1 ZINC000102506455 554944594 /nfs/dbraw/zinc/94/45/94/554944594.db2.gz IBHMEEXIVIBLNP-TXTDGAROSA-N -1 3 577.519 6.100 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102510964 554946210 /nfs/dbraw/zinc/94/62/10/554946210.db2.gz BZXXGZRQFHNXQU-IUKMQXEJSA-N -1 3 516.594 6.584 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102511584 554946511 /nfs/dbraw/zinc/94/65/11/554946511.db2.gz UQWUGRQCZKVAHF-AYWGPLOBSA-N -1 3 514.559 5.026 50 30 KKEAHM COc1ccccc1[C@@H]1C(=C([O-])c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000102515884 554947870 /nfs/dbraw/zinc/94/78/70/554947870.db2.gz ITCVHJMQILTQIH-COUQNMRISA-N -1 3 504.995 6.201 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102518127 554948770 /nfs/dbraw/zinc/94/87/70/554948770.db2.gz OJMOWWZMOLRRJF-NPJIAGGLSA-N -1 3 528.630 6.237 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102538733 554956576 /nfs/dbraw/zinc/95/65/76/554956576.db2.gz ZOJCZYWRBYAXKV-BUANBSPESA-N -1 3 502.661 6.898 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102538733 554956577 /nfs/dbraw/zinc/95/65/77/554956577.db2.gz ZOJCZYWRBYAXKV-BUANBSPESA-N -1 3 502.661 6.898 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Br)c3)nc2c(C)c1 ZINC000102545649 554959070 /nfs/dbraw/zinc/95/90/70/554959070.db2.gz GNNFARCFDRFMIP-ZTLVYLBESA-N -1 3 575.484 6.625 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000102548631 554960552 /nfs/dbraw/zinc/96/05/52/554960552.db2.gz QDJLITPFNHGVSS-RFRSNRLQSA-N -1 3 614.720 6.744 50 30 KKEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102556435 554964633 /nfs/dbraw/zinc/96/46/33/554964633.db2.gz WQBLEUNPRHFSTC-LFYFOVNNSA-N -1 3 510.615 6.171 50 30 KKEAHM Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102556435 554964636 /nfs/dbraw/zinc/96/46/36/554964636.db2.gz WQBLEUNPRHFSTC-LFYFOVNNSA-N -1 3 510.615 6.171 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102556898 554964965 /nfs/dbraw/zinc/96/49/65/554964965.db2.gz GBQQPLJVFAPVAL-NPJIAGGLSA-N -1 3 514.603 5.892 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102562762 554968573 /nfs/dbraw/zinc/96/85/73/554968573.db2.gz KUWBIPVPBQHEKA-WBMUNJTESA-N -1 3 512.587 5.563 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102568937 554970300 /nfs/dbraw/zinc/97/03/00/554970300.db2.gz NJBLRTBZKKKBCY-XTUFCYCQSA-N -1 3 570.667 6.434 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000102595817 554976864 /nfs/dbraw/zinc/97/68/64/554976864.db2.gz BPUMWOLFMXIFCF-VEZPTTSMSA-N -1 3 614.720 6.826 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])C=Cc1ccccc1 ZINC000102642068 554991010 /nfs/dbraw/zinc/99/10/10/554991010.db2.gz PUAYGBWLYCBSLP-HNTAREFTSA-N -1 3 552.324 5.382 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102642068 554991012 /nfs/dbraw/zinc/99/10/12/554991012.db2.gz PUAYGBWLYCBSLP-HNTAREFTSA-N -1 3 552.324 5.382 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102652508 554996820 /nfs/dbraw/zinc/99/68/20/554996820.db2.gz XXCKYHABQAHDNN-JDSQIOQSSA-N -1 3 586.666 6.052 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102654288 554997732 /nfs/dbraw/zinc/99/77/32/554997732.db2.gz UQZUJGLXYBHBSH-ROBPHKHBSA-N -1 3 540.641 6.343 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102656068 554999032 /nfs/dbraw/zinc/99/90/32/554999032.db2.gz KPTNLZOWTILMRI-JNYBUSFRSA-N -1 3 612.748 7.522 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102671673 555002644 /nfs/dbraw/zinc/00/26/44/555002644.db2.gz MVHKTIMSHCQZAQ-SBXHHDGASA-N -1 3 514.559 5.011 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102690808 555008302 /nfs/dbraw/zinc/00/83/02/555008302.db2.gz ROWMWAGHLLXMKI-NXLSWJSLSA-N -1 3 500.576 5.557 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102694744 555009763 /nfs/dbraw/zinc/00/97/63/555009763.db2.gz GOXAHPOBMJHFLU-ZHHPLPSFSA-N -1 3 500.576 5.502 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102694905 555010068 /nfs/dbraw/zinc/01/00/68/555010068.db2.gz GDLVRPWBXQBPCI-NXLSWJSLSA-N -1 3 500.576 5.557 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000102697296 555011944 /nfs/dbraw/zinc/01/19/44/555011944.db2.gz XJFSBFPJDJNQQW-NXLSWJSLSA-N -1 3 500.576 5.502 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102700069 555012669 /nfs/dbraw/zinc/01/26/69/555012669.db2.gz WXBGRRDNWFQYRK-GAPOMRBKSA-N -1 3 526.658 6.846 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102700069 555012670 /nfs/dbraw/zinc/01/26/70/555012670.db2.gz WXBGRRDNWFQYRK-GAPOMRBKSA-N -1 3 526.658 6.846 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102704106 555013626 /nfs/dbraw/zinc/01/36/26/555013626.db2.gz JEIRQJQAGVEFPO-KQAPWQHSSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102704106 555013629 /nfs/dbraw/zinc/01/36/29/555013629.db2.gz JEIRQJQAGVEFPO-KQAPWQHSSA-N -1 3 514.603 5.865 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc(Br)c3)sc2c1 ZINC000102703993 555013680 /nfs/dbraw/zinc/01/36/80/555013680.db2.gz KUVWYRQWAOOGOS-HOGKFDNTSA-N -1 3 519.420 6.248 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102704416 555013893 /nfs/dbraw/zinc/01/38/93/555013893.db2.gz ZEMCOQGAIBXAPQ-ZZIWUOEGSA-N -1 3 529.574 5.765 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000102705898 555014619 /nfs/dbraw/zinc/01/46/19/555014619.db2.gz UHRJBBSIJJQEGO-IUKMQXEJSA-N -1 3 514.603 5.811 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102715702 555018559 /nfs/dbraw/zinc/01/85/59/555018559.db2.gz GJBCNQCUDZVPOI-GAPOMRBKSA-N -1 3 544.629 5.874 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102719877 555019961 /nfs/dbraw/zinc/01/99/61/555019961.db2.gz MZUYPLLVZPIOAP-RXDXAXPSSA-N -1 3 542.657 6.645 50 30 KKEAHM CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102719877 555019963 /nfs/dbraw/zinc/01/99/63/555019963.db2.gz MZUYPLLVZPIOAP-RXDXAXPSSA-N -1 3 542.657 6.645 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(Br)cc3)sc2c1 ZINC000102727690 555022542 /nfs/dbraw/zinc/02/25/42/555022542.db2.gz JCTBQMDBVHJQSJ-AYWGPLOBSA-N -1 3 533.447 6.556 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCc4ccccc4)c3)nc2c(C)c1 ZINC000102735504 555025593 /nfs/dbraw/zinc/02/55/93/555025593.db2.gz SZBRRYZANGIISY-NMBCHZPXSA-N -1 3 602.712 7.442 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc([N+](=O)[O-])cc3)nc2c(C)c1 ZINC000102736999 555026354 /nfs/dbraw/zinc/02/63/54/555026354.db2.gz QLUGADQCJFSLRD-KWBQTAPJSA-N -1 3 541.585 5.771 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(Br)cc3)nc2c(C)c1 ZINC000102770836 555058167 /nfs/dbraw/zinc/05/81/67/555058167.db2.gz NSTLULFUDMMLLY-KWBQTAPJSA-N -1 3 575.484 6.625 50 30 KKEAHM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770863 555058511 /nfs/dbraw/zinc/05/85/11/555058511.db2.gz IGBOMNQGXZSGGH-RFAFYKRUSA-N -1 3 559.087 7.197 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102770883 555058516 /nfs/dbraw/zinc/05/85/16/555058516.db2.gz IGFZLPZHMTWSQQ-SASZYUHJSA-N -1 3 552.696 7.160 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102770883 555058517 /nfs/dbraw/zinc/05/85/17/555058517.db2.gz IGFZLPZHMTWSQQ-SASZYUHJSA-N -1 3 552.696 7.160 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102770916 555058530 /nfs/dbraw/zinc/05/85/30/555058530.db2.gz CLIPPIZVUZAKLZ-ROBPHKHBSA-N -1 3 524.642 6.678 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102770916 555058532 /nfs/dbraw/zinc/05/85/32/555058532.db2.gz CLIPPIZVUZAKLZ-ROBPHKHBSA-N -1 3 524.642 6.678 50 30 KKEAHM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770868 555058577 /nfs/dbraw/zinc/05/85/77/555058577.db2.gz IGBOMNQGXZSGGH-UJWLLDLUSA-N -1 3 559.087 7.197 50 30 KKEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000102771012 555058984 /nfs/dbraw/zinc/05/89/84/555058984.db2.gz VJMSMBROSDCHSE-AIKCTZLLSA-N -1 3 517.006 6.208 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102771132 555059703 /nfs/dbraw/zinc/05/97/03/555059703.db2.gz PHGPWOXZHLYLPG-HALAOQOWSA-N -1 3 527.558 5.463 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102771334 555060259 /nfs/dbraw/zinc/06/02/59/555060259.db2.gz SLNZQTBQQJFPDY-HALAOQOWSA-N -1 3 527.558 5.463 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102856757 555087940 /nfs/dbraw/zinc/08/79/40/555087940.db2.gz MCJKGDYVWPLUEZ-BUANBSPESA-N -1 3 504.995 6.201 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102856728 555088068 /nfs/dbraw/zinc/08/80/68/555088068.db2.gz ZRLANRKKPIYIMK-NXLSWJSLSA-N -1 3 533.049 6.882 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102857667 555088764 /nfs/dbraw/zinc/08/87/64/555088764.db2.gz GBMLKKOYUAUFTL-CZNAVJSXSA-N -1 3 544.629 6.037 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102862314 555092162 /nfs/dbraw/zinc/09/21/62/555092162.db2.gz CXUTYIVVJTYLKS-SBXHHDGASA-N -1 3 500.576 5.638 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102863468 555093276 /nfs/dbraw/zinc/09/32/76/555093276.db2.gz SOSPRUFBTPXKPF-KQAPWQHSSA-N -1 3 530.602 5.565 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102867169 555096710 /nfs/dbraw/zinc/09/67/10/555096710.db2.gz UELHJSVIOGKXAE-OFNYXUPYSA-N -1 3 556.640 6.043 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102868054 555097495 /nfs/dbraw/zinc/09/74/95/555097495.db2.gz SWTVADLJTFQIAT-SXFMABAMSA-N -1 3 526.614 5.871 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102868054 555097497 /nfs/dbraw/zinc/09/74/97/555097497.db2.gz SWTVADLJTFQIAT-SXFMABAMSA-N -1 3 526.614 5.871 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102869204 555098526 /nfs/dbraw/zinc/09/85/26/555098526.db2.gz OMXWJSMXODMSQO-QKJBWNOYSA-N -1 3 528.586 5.319 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000102869892 555099841 /nfs/dbraw/zinc/09/98/41/555099841.db2.gz MJIBKGXUHNYANO-WGGXKBPPSA-N -1 3 624.759 7.439 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102873265 555103777 /nfs/dbraw/zinc/10/37/77/555103777.db2.gz JFZLRLPUTZHVFQ-IUKMQXEJSA-N -1 3 512.631 6.619 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102873265 555103779 /nfs/dbraw/zinc/10/37/79/555103779.db2.gz JFZLRLPUTZHVFQ-IUKMQXEJSA-N -1 3 512.631 6.619 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102874108 555104383 /nfs/dbraw/zinc/10/43/83/555104383.db2.gz URCKTZCIDIERHJ-NPJIAGGLSA-N -1 3 530.621 6.758 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102875998 555105846 /nfs/dbraw/zinc/10/58/46/555105846.db2.gz QGTCRSJEPREWDC-NPJIAGGLSA-N -1 3 530.621 6.758 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102875706 555105926 /nfs/dbraw/zinc/10/59/26/555105926.db2.gz FVBIMBJEGGGAKO-KQAPWQHSSA-N -1 3 514.603 5.947 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102879149 555108432 /nfs/dbraw/zinc/10/84/32/555108432.db2.gz UZRZPSNADCAVDI-XTZYZTJQSA-N -1 3 541.772 6.127 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])C=Cc1ccccc1 ZINC000102879149 555108435 /nfs/dbraw/zinc/10/84/35/555108435.db2.gz UZRZPSNADCAVDI-XTZYZTJQSA-N -1 3 541.772 6.127 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(Br)c2)cc1 ZINC000102879333 555108519 /nfs/dbraw/zinc/10/85/19/555108519.db2.gz RIGKEERXZCGIDF-BUANBSPESA-N -1 3 549.446 6.311 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102880091 555108934 /nfs/dbraw/zinc/10/89/34/555108934.db2.gz DGXSRIKPSQTSPI-ZZIWUOEGSA-N -1 3 519.022 6.592 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102881301 555109766 /nfs/dbraw/zinc/10/97/66/555109766.db2.gz CWMBCHQJCCEBNU-COUQNMRISA-N -1 3 535.021 6.210 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102881492 555110183 /nfs/dbraw/zinc/11/01/83/555110183.db2.gz PRIXDZSCKPDKAO-DHJMZRGKSA-N -1 3 544.629 5.955 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102882490 555110852 /nfs/dbraw/zinc/11/08/52/555110852.db2.gz JXTFJQRDGFLVNG-COUQNMRISA-N -1 3 515.547 5.456 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102884822 555114582 /nfs/dbraw/zinc/11/45/82/555114582.db2.gz UQDIHFJFKMIMQQ-DNNDWWBDSA-N -1 3 568.695 7.123 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000102886088 555116390 /nfs/dbraw/zinc/11/63/90/555116390.db2.gz VNNIUYGBATWYTQ-UVDRRRQGSA-N -1 3 516.550 5.450 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000102886086 555116412 /nfs/dbraw/zinc/11/64/12/555116412.db2.gz VNNIUYGBATWYTQ-ZZIWUOEGSA-N -1 3 516.550 5.450 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102886747 555117358 /nfs/dbraw/zinc/11/73/58/555117358.db2.gz KGCFTELPXKBUHC-NXLSVDECSA-N -1 3 614.720 6.832 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000102887325 555118815 /nfs/dbraw/zinc/11/88/15/555118815.db2.gz LJWWOEMPRVQPGO-QMMFTLRZSA-N -1 3 590.657 6.581 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102887530 555119580 /nfs/dbraw/zinc/11/95/80/555119580.db2.gz IMBQIJCISUWLOK-ZDZPXDOOSA-N -1 3 558.612 5.272 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102888178 555120778 /nfs/dbraw/zinc/12/07/78/555120778.db2.gz LUCRLSAIIVDYBP-UZGIXAGNSA-N -1 3 598.721 7.214 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000102888236 555121106 /nfs/dbraw/zinc/12/11/06/555121106.db2.gz RJMHYKFXRBVHFH-DDLSXHCZSA-N -1 3 598.721 7.214 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102888924 555122933 /nfs/dbraw/zinc/12/29/33/555122933.db2.gz FYJDJTKGBZYCRM-UTDZTPKCSA-N -1 3 614.720 6.888 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102889428 555123448 /nfs/dbraw/zinc/12/34/48/555123448.db2.gz LVIPKUBSJPBSMR-ORLJDCRGSA-N -1 3 570.667 6.270 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000102890858 555126537 /nfs/dbraw/zinc/12/65/37/555126537.db2.gz DHPUYVJMFVPNBB-HTUFKCTLSA-N -1 3 572.639 5.580 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102893846 555131678 /nfs/dbraw/zinc/13/16/78/555131678.db2.gz FUCIBNKLRCFZRC-KQAPWQHSSA-N -1 3 528.586 5.319 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102894805 555133259 /nfs/dbraw/zinc/13/32/59/555133259.db2.gz FUMLLSFZGQGDBO-BYHJQNISSA-N -1 3 612.748 7.440 50 30 KKEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000102895376 555134267 /nfs/dbraw/zinc/13/42/67/555134267.db2.gz PGDTYAMIJJXLGD-ONQGDUAMSA-N -1 3 539.657 6.484 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102895643 555134973 /nfs/dbraw/zinc/13/49/73/555134973.db2.gz LMQXEFVJGNISHN-QMDVFYPZSA-N -1 3 584.694 6.824 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102895922 555135465 /nfs/dbraw/zinc/13/54/65/555135465.db2.gz YUOJAGQCIDNURX-DDLSXHCZSA-N -1 3 598.721 7.132 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102899668 555139417 /nfs/dbraw/zinc/13/94/17/555139417.db2.gz PPPNHNGLHRVRMV-XVTRYDTASA-N -1 3 510.615 6.117 50 30 KKEAHM CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102899668 555139419 /nfs/dbraw/zinc/13/94/19/555139419.db2.gz PPPNHNGLHRVRMV-XVTRYDTASA-N -1 3 510.615 6.117 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102924980 555149233 /nfs/dbraw/zinc/14/92/33/555149233.db2.gz BHPQNPNCKYRKSR-KQAPWQHSSA-N -1 3 531.077 7.490 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102924980 555149236 /nfs/dbraw/zinc/14/92/36/555149236.db2.gz BHPQNPNCKYRKSR-KQAPWQHSSA-N -1 3 531.077 7.490 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102926503 555150791 /nfs/dbraw/zinc/15/07/91/555150791.db2.gz YGLJFLIIEKVIFS-HOGKFDNTSA-N -1 3 511.043 6.346 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102928218 555153516 /nfs/dbraw/zinc/15/35/16/555153516.db2.gz NHUQKLDPJFSITO-GAPOMRBKSA-N -1 3 512.631 6.671 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102928218 555153518 /nfs/dbraw/zinc/15/35/18/555153518.db2.gz NHUQKLDPJFSITO-GAPOMRBKSA-N -1 3 512.631 6.671 50 30 KKEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1[O-] ZINC000102929278 555155005 /nfs/dbraw/zinc/15/50/05/555155005.db2.gz FRPLFMHWVWRSEH-FSDXSRJSSA-N -1 3 564.432 5.151 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102931749 555159469 /nfs/dbraw/zinc/15/94/69/555159469.db2.gz LQXIFSIYYYHRMF-NPJIAGGLSA-N -1 3 512.631 6.537 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102931749 555159471 /nfs/dbraw/zinc/15/94/71/555159471.db2.gz LQXIFSIYYYHRMF-NPJIAGGLSA-N -1 3 512.631 6.537 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000102933161 555160497 /nfs/dbraw/zinc/16/04/97/555160497.db2.gz SMAFXPKKSRBMKY-IUKMQXEJSA-N -1 3 530.602 5.647 50 30 KKEAHM CCCCCOP(=O)(OCCCCC)[C@]1([N-]S(=O)(=O)c2ccc(C)cc2)C=C(Cl)C(=O)c2ccccc21 ZINC000103044153 555227234 /nfs/dbraw/zinc/22/72/34/555227234.db2.gz BDOBCUNXVYFQLT-HHHXNRCGSA-N -1 3 568.072 7.052 50 30 KKEAHM O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc(Nc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2)c1Nc1ccccc1 ZINC000150411346 571483838 /nfs/dbraw/zinc/48/38/38/571483838.db2.gz LJXAEUQIIBMQLP-NOPDUFPGSA-N -1 3 735.432 8.865 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1 ZINC000150435702 571495832 /nfs/dbraw/zinc/49/58/32/571495832.db2.gz CVRCQYXBOWAUFY-PCXKHGAYSA-N -1 3 662.764 7.622 50 30 KKEAHM CC(C)(C)c1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000150441001 571498172 /nfs/dbraw/zinc/49/81/72/571498172.db2.gz LFHNHTMPPNIDQL-NPJIAGGLSA-N -1 3 638.123 6.461 50 30 KKEAHM CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000150441001 571498173 /nfs/dbraw/zinc/49/81/73/571498173.db2.gz LFHNHTMPPNIDQL-NPJIAGGLSA-N -1 3 638.123 6.461 50 30 KKEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc1 ZINC000150461219 571506352 /nfs/dbraw/zinc/50/63/52/571506352.db2.gz DDNMCDZVBBTUFJ-NBXYUPGTSA-N -1 3 633.795 8.057 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150509436 571519615 /nfs/dbraw/zinc/51/96/15/571519615.db2.gz OVYADSCBGFDTPC-AFJIDDCJSA-N -1 3 644.559 5.900 50 30 KKEAHM CCCCCCCCCCCC[C@H](Oc1ccc(O)cc1C(C)(C)C)C(=O)Nc1ccc(Cl)c(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[n-]2)c1 ZINC000150541312 571520642 /nfs/dbraw/zinc/52/06/42/571520642.db2.gz YHJJWJVVAALDFC-UMSFTDKQSA-N -1 3 778.649 12.163 50 30 KKEAHM CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC[C@H]2CCCO2)[C@H]3c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000239235339 572192161 /nfs/dbraw/zinc/19/21/61/572192161.db2.gz VULGWCJDPOCGAQ-NSLQWWKHSA-N -1 3 568.066 5.537 50 30 KKEAHM CCOc1cc(Br)c(Br)c(C=Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1[O-] ZINC000252588860 572266477 /nfs/dbraw/zinc/26/64/77/572266477.db2.gz AFJFLBUTAWDTKS-UHFFFAOYSA-N -1 3 566.249 8.028 50 30 KKEAHM CCOc1cc(/C=C2\SC(=Nc3ccccc3CC)N(c3ccccc3CC)C2=O)cc(Br)c1[O-] ZINC000252619992 572269250 /nfs/dbraw/zinc/26/92/50/572269250.db2.gz LVPJLHKLJXXLPH-LGSKZASQSA-N -1 3 551.506 7.487 50 30 KKEAHM COc1ccc(N=C2S/C(=C\c3cc(I)c([O-])c(OC)c3)C(=O)N2CC(C)C)cc1 ZINC000252623438 572270001 /nfs/dbraw/zinc/27/00/01/572270001.db2.gz ORJXHZPMXHECMQ-KXSRYFARSA-N -1 3 538.407 5.274 50 30 KKEAHM COc1cc(Br)c(Br)c(C=Nc2cccc(-c3nc4ccccc4[nH]3)c2)c1[O-] ZINC000252624349 572270108 /nfs/dbraw/zinc/27/01/08/572270108.db2.gz PLYTVGKLRGBEEF-UHFFFAOYSA-N -1 3 501.178 6.220 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NC=C(Br)Cc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000252630687 572271483 /nfs/dbraw/zinc/27/14/83/572271483.db2.gz VDGHJIDBBDFGHD-WOWIJQELSA-N -1 3 531.374 6.101 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000000666922 551517978 /nfs/dbraw/zinc/51/79/78/551517978.db2.gz OSUWSLKXPZXDPE-PPHZAIPVSA-N -1 3 522.041 6.292 50 30 biogenic,in-vitro KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000000681742 551524539 /nfs/dbraw/zinc/52/45/39/551524539.db2.gz QSGYSFROCRAIND-DXPJPUQTSA-N -1 3 521.411 6.151 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000000681752 551524749 /nfs/dbraw/zinc/52/47/49/551524749.db2.gz LPRZLVPWXHUBQR-CBZJRKILSA-N -1 3 535.438 6.542 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(N(C)C)cc2)nc1C ZINC000000702945 551529736 /nfs/dbraw/zinc/52/97/36/551529736.db2.gz YYQWJUGVTGCZIH-QFIPXVFZSA-N -1 3 501.564 5.249 50 30 KKEAHM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(Br)c1[O-] ZINC000000729564 551539392 /nfs/dbraw/zinc/53/93/92/551539392.db2.gz PACIYGJOGWLZGY-QLXKLKPCSA-N -1 3 505.412 6.451 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000000729513 551539426 /nfs/dbraw/zinc/53/94/26/551539426.db2.gz ZSEMYKZZOZRERI-WVDZOPJMSA-N -1 3 551.039 6.450 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000000861309 551551294 /nfs/dbraw/zinc/55/12/94/551551294.db2.gz MZQGMZCHLANECT-PZGXJGMVSA-N -1 3 544.047 6.202 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)[N-]c4sc5c(c4C#N)CC[C@H](C)C5)c3n2)cc1 ZINC000000997748 551595169 /nfs/dbraw/zinc/59/51/69/551595169.db2.gz ZBQLGMDGOSVZHW-ZDUSSCGKSA-N -1 3 511.529 5.734 50 30 KKEAHM CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000001077471 551604892 /nfs/dbraw/zinc/60/48/92/551604892.db2.gz RFVPDVZUURHAPJ-YMGMXPECSA-N -1 3 565.464 6.550 50 30 KKEAHM CCOc1cc(Br)cc(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1[O-] ZINC000001261815 551633746 /nfs/dbraw/zinc/63/37/46/551633746.db2.gz GGJHIIJOXVFEAJ-WGOQTCKBSA-N -1 3 514.445 5.328 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OCC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000001434753 551671036 /nfs/dbraw/zinc/67/10/36/551671036.db2.gz FDLRMEUIOUVSDG-LBEKAKSKSA-N -1 3 535.040 6.831 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OCC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000001434751 551671064 /nfs/dbraw/zinc/67/10/64/551671064.db2.gz FDLRMEUIOUVSDG-LDLUVENISA-N -1 3 535.040 6.831 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001449925 551674853 /nfs/dbraw/zinc/67/48/53/551674853.db2.gz LQXOGNYBOBNZOQ-AREMUKBSSA-N -1 3 574.655 6.121 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000001450577 551675577 /nfs/dbraw/zinc/67/55/77/551675577.db2.gz KTHMMLXWKPGSDP-XMMPIXPASA-N -1 3 500.576 5.659 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000001451420 551676070 /nfs/dbraw/zinc/67/60/70/551676070.db2.gz JKLJUPQRECJPLS-SANMLTNESA-N -1 3 544.629 6.030 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000001480832 551681929 /nfs/dbraw/zinc/68/19/29/551681929.db2.gz RQQPDKNANDTKGS-VWLOTQADSA-N -1 3 560.628 5.812 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000001480828 551681935 /nfs/dbraw/zinc/68/19/35/551681935.db2.gz ORXZEVKOWRKOIK-DEOSSOPVSA-N -1 3 530.602 5.804 50 30 KKEAHM CCOC(=O)c1c(/N=C/c2cc(Br)ccc2[O-])sc(C)c1-c1ccc2cc(OC)ccc2c1 ZINC000001832290 551711690 /nfs/dbraw/zinc/71/16/90/551711690.db2.gz NQFQIMVWXTVBID-CCVNUDIWSA-N -1 3 524.436 7.281 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2cc(C(F)(F)F)ccc2N2CCCCC2)c1[O-] ZINC000001840192 551714028 /nfs/dbraw/zinc/71/40/28/551714028.db2.gz FQBZVTYUYNCTKT-KKMKTNMSSA-N -1 3 550.213 7.076 50 30 KKEAHM CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002055292 551739659 /nfs/dbraw/zinc/73/96/59/551739659.db2.gz FTGKDDATEWFQEL-OAQYLSRUSA-N -1 3 506.437 5.501 50 30 KKEAHM COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1c([O-])c(OC)cc(Br)c1Br ZINC000002071597 551747368 /nfs/dbraw/zinc/74/73/68/551747368.db2.gz XRJUFEFORZVHMC-KBKYJPHKSA-N -1 3 546.215 6.802 50 30 KKEAHM N#Cc1c2c(sc1[N-]C(=O)c1nn3c(c1Cl)N[C@@H](c1ccccc1)C[C@H]3C(F)(F)F)CCCCC2 ZINC000002088441 551758138 /nfs/dbraw/zinc/75/81/38/551758138.db2.gz KIGFTAGJKTXBQX-AEFFLSMTSA-N -1 3 519.980 6.651 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)F)sc2C1 ZINC000002107763 551765001 /nfs/dbraw/zinc/76/50/01/551765001.db2.gz VOMRAAQMCPCKQK-MRXNPFEDSA-N -1 3 505.594 6.670 50 30 KKEAHM Cc1c(NC(=O)CSc2nc3ccc(/N=C/c4ccccc4[O-])cc3s2)c(=O)n(-c2ccccc2)n1C ZINC000002188201 551788417 /nfs/dbraw/zinc/78/84/17/551788417.db2.gz HPANKKCXEYRRHY-RWPZCVJISA-N -1 3 529.647 5.281 50 30 KKEAHM Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CCCC5)c(Cl)c3N2)cc1 ZINC000002208859 551793864 /nfs/dbraw/zinc/79/38/64/551793864.db2.gz VUDTWVLQTZZCKS-SJLPKXTDSA-N -1 3 519.980 6.570 50 30 KKEAHM N#Cc1c([N-]C(=O)c2nn3c(nc(-c4ccccc4)cc3C(F)(F)F)c2Cl)sc2c1CCCC2 ZINC000002285085 551806843 /nfs/dbraw/zinc/80/68/43/551806843.db2.gz JKIHTAARLIYAKY-UHFFFAOYSA-N -1 3 501.921 6.133 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002757891 552179709 /nfs/dbraw/zinc/17/97/09/552179709.db2.gz DXEKSZWLLQBCMR-WXTAPIANSA-N -1 3 558.096 5.721 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000002758037 552180056 /nfs/dbraw/zinc/18/00/56/552180056.db2.gz NRQPIDDNLYAGFL-ACSYHNTCSA-N -1 3 594.491 6.691 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002776498 552187405 /nfs/dbraw/zinc/18/74/05/552187405.db2.gz RBPYSUXUCHVSBR-CRICUBBOSA-N -1 3 556.453 5.487 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002776495 552187455 /nfs/dbraw/zinc/18/74/55/552187455.db2.gz RBPYSUXUCHVSBR-GKVSMKOHSA-N -1 3 556.453 5.487 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OCC)c1 ZINC000002784279 552189497 /nfs/dbraw/zinc/18/94/97/552189497.db2.gz MFDPSUATWPIBIO-HFJWLAOPSA-N -1 3 526.029 5.768 50 30 KKEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002925152 552222494 /nfs/dbraw/zinc/22/24/94/552222494.db2.gz UMHJYYJRRFWNON-HFJWLAOPSA-N -1 3 570.480 5.877 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(C)cc4)nc3c2)c1[O-] ZINC000003066548 552285058 /nfs/dbraw/zinc/28/50/58/552285058.db2.gz RJRQTYYLHHIRDE-OPEKNORGSA-N -1 3 516.189 6.793 50 30 KKEAHM N#Cc1c([N-]c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003197018 552303277 /nfs/dbraw/zinc/30/32/77/552303277.db2.gz OGWDNSFAAPTPEC-UHFFFAOYSA-N -1 3 548.650 7.499 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CC[C@H](C(C)(C)C)C5)cc3n2)cc1OC ZINC000003629449 552396318 /nfs/dbraw/zinc/39/63/18/552396318.db2.gz FFOYFNVKIILCBM-INIZCTEOSA-N -1 3 583.636 6.769 50 30 KKEAHM O=C(CSc1nc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2s1)NC1CCCCC1 ZINC000003664769 552408582 /nfs/dbraw/zinc/40/85/82/552408582.db2.gz PZPRPRSUGBJSKF-WYMPLXKRSA-N -1 3 504.475 6.056 50 30 KKEAHM [O-]c1ccc(Br)cc1/C=N/c1cccc(Nc2nc(N(c3ccccc3)c3ccccc3)nc(N3CCOCC3)n2)c1 ZINC000003998792 552425549 /nfs/dbraw/zinc/42/55/49/552425549.db2.gz JZADIKIGKNQPRY-PPOKSSTKSA-N -1 3 622.527 7.140 50 30 KKEAHM O=C(C=C(Nc1ccc(S(=O)(=O)[N-]c2ccc3ccccc3c2)cc1)c1ccccc1)c1ccccc1 ZINC000004006054 552425783 /nfs/dbraw/zinc/42/57/83/552425783.db2.gz OVMZYLUTJBRGSS-SWKFRHMKSA-N -1 3 504.611 6.977 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000004112744 552438376 /nfs/dbraw/zinc/43/83/76/552438376.db2.gz CKZDZDODDIJRTB-DWXRJYCRSA-N -1 3 576.542 6.756 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCC)c(C)c3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000005927672 552513136 /nfs/dbraw/zinc/51/31/36/552513136.db2.gz QGTNYPHTZGXBSP-RUZDIDTESA-N -1 3 560.672 6.408 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5cccs5)cc4C(F)(F)F)c3Br)sc2C1 ZINC000006075247 552527168 /nfs/dbraw/zinc/52/71/68/552527168.db2.gz SFABFOHNBSHXDQ-GFCCVEGCSA-N -1 3 608.509 7.576 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3cnn4c3nc(-c3ccc(Br)cc3)cc4C(F)(F)F)sc2C1 ZINC000006075273 552527191 /nfs/dbraw/zinc/52/71/91/552527191.db2.gz KOKSQTCAAGHBSA-HNNXBMFYSA-N -1 3 602.480 7.514 50 30 KKEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3nn4c(nc(-c5cccs5)cc4C(F)(F)F)c3Br)sc2C1 ZINC000006075270 552527231 /nfs/dbraw/zinc/52/72/31/552527231.db2.gz SFABFOHNBSHXDQ-LBPRGKRZSA-N -1 3 608.509 7.576 50 30 KKEAHM C=CCOc1ccc(Br)cc1[C@H]1Nc2ccc(Br)cc2C(=O)N1[N-]C(=O)c1ccccc1OCC ZINC000008432691 553026890 /nfs/dbraw/zinc/02/68/90/553026890.db2.gz WNVPGKZYIUEVIC-DEOSSOPVSA-N -1 3 601.295 6.087 50 30 KKEAHM CCCCCOP(=O)(OCCCCC)[C@@]1([N-]S(=O)(=O)c2ccccc2)C=CC(=O)c2ccccc21 ZINC000008686156 553115110 /nfs/dbraw/zinc/11/51/10/553115110.db2.gz UNRLYUPDAJQPTR-SANMLTNESA-N -1 3 519.600 6.177 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC ZINC000008743998 553133984 /nfs/dbraw/zinc/13/39/84/553133984.db2.gz LSYABCVXXSIWDC-BVYAJCBJSA-N -1 3 509.480 5.905 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC ZINC000008743998 553133987 /nfs/dbraw/zinc/13/39/87/553133987.db2.gz LSYABCVXXSIWDC-BVYAJCBJSA-N -1 3 509.480 5.905 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000008836990 553163446 /nfs/dbraw/zinc/16/34/46/553163446.db2.gz LCTVLKBDYNETHP-XMMPIXPASA-N -1 3 516.575 5.495 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000008837154 553163789 /nfs/dbraw/zinc/16/37/89/553163789.db2.gz JEKDLRUPIOMMKS-QHCPKHFHSA-N -1 3 502.548 5.105 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(-c4ccc(F)c(Cl)c4)o3)nc(Nc3ccccc3)n2)cc1 ZINC000008872792 553174061 /nfs/dbraw/zinc/17/40/61/553174061.db2.gz XEJJACOEFDHQKC-WKULSOCRSA-N -1 3 544.934 6.766 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(Cl)c(Cl)c4)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872786 553174101 /nfs/dbraw/zinc/17/41/01/553174101.db2.gz SRBKVGNQTMJSET-BVMLUPFRSA-N -1 3 589.443 7.897 50 30 KKEAHM CCOc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(NCc3ccccc3)n2)cc1OCC ZINC000008872777 553174126 /nfs/dbraw/zinc/17/41/26/553174126.db2.gz HCFGRUCIMAMIAN-RDRPBHBLSA-N -1 3 528.573 5.379 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008893627 553177207 /nfs/dbraw/zinc/17/72/07/553177207.db2.gz PQCIMTSBTQLHIZ-AREMUKBSSA-N -1 3 526.658 7.002 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008893627 553177209 /nfs/dbraw/zinc/17/72/09/553177209.db2.gz PQCIMTSBTQLHIZ-AREMUKBSSA-N -1 3 526.658 7.002 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000008894066 553177569 /nfs/dbraw/zinc/17/75/69/553177569.db2.gz XKFVCCGIELARAP-SANMLTNESA-N -1 3 512.631 6.828 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000008894066 553177570 /nfs/dbraw/zinc/17/75/70/553177570.db2.gz XKFVCCGIELARAP-SANMLTNESA-N -1 3 512.631 6.828 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000008894598 553177724 /nfs/dbraw/zinc/17/77/24/553177724.db2.gz KXMMZJMRNFOSEM-HSZRJFAPSA-N -1 3 502.617 6.268 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000008895493 553178221 /nfs/dbraw/zinc/17/82/21/553178221.db2.gz QCGANVWACSGQCV-XMMPIXPASA-N -1 3 500.576 5.795 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000008921011 553189491 /nfs/dbraw/zinc/18/94/91/553189491.db2.gz ZRCHZUMPFRWHOT-DEOSSOPVSA-N -1 3 516.575 5.495 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000008921517 553189702 /nfs/dbraw/zinc/18/97/02/553189702.db2.gz FIHNUAXSLKSOLA-QHCPKHFHSA-N -1 3 516.575 5.495 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008973765 553195581 /nfs/dbraw/zinc/19/55/81/553195581.db2.gz KGTNDQIIUPTCBM-DEOSSOPVSA-N -1 3 516.594 6.524 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000008974064 553195804 /nfs/dbraw/zinc/19/58/04/553195804.db2.gz RYPOAJQAEHERGM-QHCPKHFHSA-N -1 3 502.661 7.055 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000008974064 553195806 /nfs/dbraw/zinc/19/58/06/553195806.db2.gz RYPOAJQAEHERGM-QHCPKHFHSA-N -1 3 502.661 7.055 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000008981821 553196014 /nfs/dbraw/zinc/19/60/14/553196014.db2.gz PJRQZWCKKRWEAL-QHCPKHFHSA-N -1 3 504.995 6.358 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000008996549 553197448 /nfs/dbraw/zinc/19/74/48/553197448.db2.gz CCLXWDFYKXNOKF-NRFANRHFSA-N -1 3 506.580 5.153 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000009065252 553205671 /nfs/dbraw/zinc/20/56/71/553205671.db2.gz FBJVZPXALWIJFT-VWLOTQADSA-N -1 3 514.603 6.185 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccs3)sc2c1 ZINC000009124418 553212844 /nfs/dbraw/zinc/21/28/44/553212844.db2.gz BNKTYIZDSIBFQE-WHEQGISXSA-N -1 3 504.589 5.473 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000009175201 553216109 /nfs/dbraw/zinc/21/61/09/553216109.db2.gz ZKKXUEZSGRZORB-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000009175201 553216110 /nfs/dbraw/zinc/21/61/10/553216110.db2.gz ZKKXUEZSGRZORB-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000009184930 553217025 /nfs/dbraw/zinc/21/70/25/553217025.db2.gz XFHPMUWCWMYEJP-XMMPIXPASA-N -1 3 500.576 5.795 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C ZINC000009185673 553217416 /nfs/dbraw/zinc/21/74/16/553217416.db2.gz DDFLZMDHMYDWMN-JOCHJYFZSA-N -1 3 518.591 5.203 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000009240971 553226334 /nfs/dbraw/zinc/22/63/34/553226334.db2.gz ZMBPYPWCLSWGER-RUZDIDTESA-N -1 3 500.595 6.959 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000009240971 553226336 /nfs/dbraw/zinc/22/63/36/553226336.db2.gz ZMBPYPWCLSWGER-RUZDIDTESA-N -1 3 500.595 6.959 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000009271176 553230511 /nfs/dbraw/zinc/23/05/11/553230511.db2.gz GWKOTAGBDGQJIZ-RUZDIDTESA-N -1 3 514.603 6.022 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000009271176 553230513 /nfs/dbraw/zinc/23/05/13/553230513.db2.gz GWKOTAGBDGQJIZ-RUZDIDTESA-N -1 3 514.603 6.022 50 30 KKEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C(C)(C)C)on2)cc1 ZINC000009272384 553231787 /nfs/dbraw/zinc/23/17/87/553231787.db2.gz ZGQZRMSPKSEZQJ-HSZRJFAPSA-N -1 3 523.427 6.641 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009290920 553234502 /nfs/dbraw/zinc/23/45/02/553234502.db2.gz QHENEMAXFPOTIF-IVCQMTBJSA-N -1 3 512.587 5.720 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(Cl)cc3)sc2c1 ZINC000009292008 553234829 /nfs/dbraw/zinc/23/48/29/553234829.db2.gz ADUXSDFHCMJVAK-IZHWHUGBSA-N -1 3 517.006 6.364 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(Cl)cc3)sc2c1 ZINC000009292010 553234862 /nfs/dbraw/zinc/23/48/62/553234862.db2.gz ADUXSDFHCMJVAK-MYYSRTQBSA-N -1 3 517.006 6.364 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009349945 553245053 /nfs/dbraw/zinc/24/50/53/553245053.db2.gz KNXRNMUDDVMPGX-XRHLQHRESA-N -1 3 524.642 6.582 50 30 KKEAHM CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009349945 553245054 /nfs/dbraw/zinc/24/50/54/553245054.db2.gz KNXRNMUDDVMPGX-XRHLQHRESA-N -1 3 524.642 6.582 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccs3)nc2c(C)c1 ZINC000009357950 553247230 /nfs/dbraw/zinc/24/72/30/553247230.db2.gz VDNPRBBEBHMMNR-NPMXOYFQSA-N -1 3 502.617 6.081 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccs3)nc2c(C)c1 ZINC000009357950 553247231 /nfs/dbraw/zinc/24/72/31/553247231.db2.gz VDNPRBBEBHMMNR-NPMXOYFQSA-N -1 3 502.617 6.081 50 30 KKEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009374263 553250683 /nfs/dbraw/zinc/25/06/83/553250683.db2.gz HXNHKWPZMVCTRT-MYYSRTQBSA-N -1 3 500.551 5.850 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009380200 553251811 /nfs/dbraw/zinc/25/18/11/553251811.db2.gz JVALQYIPCJGNNO-OAQYLSRUSA-N -1 3 505.393 6.150 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000009427388 553259882 /nfs/dbraw/zinc/25/98/82/553259882.db2.gz IQNFUEKLUZXRPT-MHZLTWQESA-N -1 3 526.658 7.136 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000009427388 553259883 /nfs/dbraw/zinc/25/98/83/553259883.db2.gz IQNFUEKLUZXRPT-MHZLTWQESA-N -1 3 526.658 7.136 50 30 KKEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009463383 553268882 /nfs/dbraw/zinc/26/88/82/553268882.db2.gz GGKSODFHCKOUPZ-VWLOTQADSA-N -1 3 512.587 5.776 50 30 KKEAHM Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009463383 553268884 /nfs/dbraw/zinc/26/88/84/553268884.db2.gz GGKSODFHCKOUPZ-VWLOTQADSA-N -1 3 512.587 5.776 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000009680310 553296572 /nfs/dbraw/zinc/29/65/72/553296572.db2.gz ZCFRLLZAVWCIRM-WINIVTDRSA-N -1 3 522.041 6.292 50 30 KKEAHM C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)[N-]c2nnc(CC(C)C)s2)c1 ZINC000012600514 553401362 /nfs/dbraw/zinc/40/13/62/553401362.db2.gz XJTYVOFLNUTSTK-UHFFFAOYSA-N -1 3 521.064 5.032 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(O)c(OC)c2)c1 ZINC000013550139 553470234 /nfs/dbraw/zinc/47/02/34/553470234.db2.gz SLCJGXUKUYFWIR-XMMPIXPASA-N -1 3 516.575 5.419 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000013553027 553470884 /nfs/dbraw/zinc/47/08/84/553470884.db2.gz VTTGNBFACRZYAP-XMMPIXPASA-N -1 3 516.575 5.413 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc([O-])cc3)c2C(=O)Nc2ccc(Br)cc2)C1 ZINC000015946452 553544392 /nfs/dbraw/zinc/54/43/92/553544392.db2.gz OYWMZDLEXNJBIN-HVAQTUQNSA-N -1 3 511.485 7.370 50 30 KKEAHM CC(C)(C)c1cc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(C(C)(C)C)c1O ZINC000018200776 553610209 /nfs/dbraw/zinc/61/02/09/553610209.db2.gz NVPHQYIHRYXKSO-LHSJRXKWSA-N -1 3 519.667 5.384 50 30 KKEAHM CC(C)(C)c1cc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(C(C)(C)C)c1O ZINC000018200775 553610233 /nfs/dbraw/zinc/61/02/33/553610233.db2.gz NVPHQYIHRYXKSO-SZNDQCEHSA-N -1 3 519.667 5.384 50 30 KKEAHM COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000097939763 553761053 /nfs/dbraw/zinc/76/10/53/553761053.db2.gz FZIJOJCAIICSRZ-MYUZEXMDSA-N -1 3 600.506 5.502 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000097951746 553811097 /nfs/dbraw/zinc/81/10/97/553811097.db2.gz HNKJOTIKEFESTF-RUZDIDTESA-N -1 3 542.613 5.881 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000097952228 553814149 /nfs/dbraw/zinc/81/41/49/553814149.db2.gz VBBXCKHMRUVKPI-AREMUKBSSA-N -1 3 526.614 6.215 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097952381 553815419 /nfs/dbraw/zinc/81/54/19/553815419.db2.gz RDCUTIUKPJKNRA-SANMLTNESA-N -1 3 544.629 6.194 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097952962 553818060 /nfs/dbraw/zinc/81/80/60/553818060.db2.gz QKNUXFNPFNQCCM-SANMLTNESA-N -1 3 542.613 5.866 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097953006 553818542 /nfs/dbraw/zinc/81/85/42/553818542.db2.gz QGFHJXVWMHBNAI-RUZDIDTESA-N -1 3 528.586 5.421 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000097953125 553819475 /nfs/dbraw/zinc/81/94/75/553819475.db2.gz MWISUUFHUPYTFK-VWLOTQADSA-N -1 3 528.586 5.558 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000097953124 553819534 /nfs/dbraw/zinc/81/95/34/553819534.db2.gz MWISUUFHUPYTFK-RUZDIDTESA-N -1 3 528.586 5.558 50 30 KKEAHM [O-]c1ccc(Cc2ccccc2Cl)cc1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 ZINC000027500886 553826411 /nfs/dbraw/zinc/82/64/11/553826411.db2.gz QLYBSUDMZOIPLX-IBBHUPRXSA-N -1 3 507.804 8.502 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(CC)cc2)nc1C ZINC000097955185 553829418 /nfs/dbraw/zinc/82/94/18/553829418.db2.gz PIOZQPXFOJQUMO-MUUNZHRXSA-N -1 3 596.705 6.861 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097955161 553829487 /nfs/dbraw/zinc/82/94/87/553829487.db2.gz DBJNMHIIWNKVFE-QLXKLKPCSA-N -1 3 526.614 6.028 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097955161 553829490 /nfs/dbraw/zinc/82/94/90/553829490.db2.gz DBJNMHIIWNKVFE-QLXKLKPCSA-N -1 3 526.614 6.028 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000097955197 553829869 /nfs/dbraw/zinc/82/98/69/553829869.db2.gz HLWCUSDINRGWJD-UPCLLVRISA-N -1 3 546.645 5.858 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097955246 553830117 /nfs/dbraw/zinc/83/01/17/553830117.db2.gz ZJAGHHNVGGFHQH-QLXKLKPCSA-N -1 3 526.614 6.110 50 30 KKEAHM CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097955246 553830121 /nfs/dbraw/zinc/83/01/21/553830121.db2.gz ZJAGHHNVGGFHQH-QLXKLKPCSA-N -1 3 526.614 6.110 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097955260 553830244 /nfs/dbraw/zinc/83/02/44/553830244.db2.gz FSWZYYONRZLUSZ-MYUZEXMDSA-N -1 3 538.625 6.276 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000097955628 553832021 /nfs/dbraw/zinc/83/20/21/553832021.db2.gz ATCIFEOOTWDWKI-PLTNMMHCSA-N -1 3 604.684 6.990 50 30 KKEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc(Br)c1[O-] ZINC000097955646 553832379 /nfs/dbraw/zinc/83/23/79/553832379.db2.gz KHFKIBALSXSCIY-MYYSRTQBSA-N -1 3 550.405 5.265 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc(Br)c1[O-] ZINC000097955644 553832539 /nfs/dbraw/zinc/83/25/39/553832539.db2.gz KHFKIBALSXSCIY-OYLFLEFRSA-N -1 3 550.405 5.265 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097955664 553832578 /nfs/dbraw/zinc/83/25/78/553832578.db2.gz MNDYHPRRHDTCDQ-PUAOIOHZSA-N -1 3 540.597 5.498 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097955849 553834672 /nfs/dbraw/zinc/83/46/72/553834672.db2.gz BSHIIZCSTUITQC-SGANQWHYSA-N -1 3 528.586 5.420 50 30 KKEAHM COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2Cc2ccco2)cc(Br)c1[O-] ZINC000027662407 553836193 /nfs/dbraw/zinc/83/61/93/553836193.db2.gz KPVOWYCPWDKODC-NRFANRHFSA-N -1 3 512.356 5.152 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)cc3C)[C@H]2c2ccc(CC)cc2)nc1C ZINC000097967068 553913409 /nfs/dbraw/zinc/91/34/09/553913409.db2.gz LLKGDUXEAYJESP-MUUNZHRXSA-N -1 3 596.705 6.861 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097967364 553917538 /nfs/dbraw/zinc/91/75/38/553917538.db2.gz OLYIFRFKODBTJX-RBSBEOHCSA-N -1 3 600.693 6.599 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097967370 553917696 /nfs/dbraw/zinc/91/76/96/553917696.db2.gz QZGMFLBIMAGHDE-YMGMXPECSA-N -1 3 586.666 6.209 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCc4ccccc4)cc3)nc2c(C)c1 ZINC000097967457 553918945 /nfs/dbraw/zinc/91/89/45/553918945.db2.gz JRKIGLPJKGMXEQ-APYJYERMSA-N -1 3 602.712 7.598 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097967515 553919523 /nfs/dbraw/zinc/91/95/23/553919523.db2.gz ZERQKSOSMFROFS-WRHNGFHOSA-N -1 3 570.667 6.590 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097967565 553920178 /nfs/dbraw/zinc/92/01/78/553920178.db2.gz GYKHENBMFVNPET-ROTAYESASA-N -1 3 612.748 7.679 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097967610 553920577 /nfs/dbraw/zinc/92/05/77/553920577.db2.gz SGPLLRQOKWLXMN-SOKVYYICSA-N -1 3 554.624 5.976 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097967719 553922273 /nfs/dbraw/zinc/92/22/73/553922273.db2.gz AKPYIBNLIPDZIL-WRGVRERRSA-N -1 3 598.721 7.289 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097967747 553922665 /nfs/dbraw/zinc/92/26/65/553922665.db2.gz CUMUMGYDMBJQRI-GDJIYFAZSA-N -1 3 554.668 6.890 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097967797 553923074 /nfs/dbraw/zinc/92/30/74/553923074.db2.gz XXUBZLYDLVEBPR-SLQAJWMNSA-N -1 3 584.694 6.980 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097967841 553923999 /nfs/dbraw/zinc/92/39/99/553923999.db2.gz BZMSPPBTQPMMFS-XDBZFTIUSA-N -1 3 570.667 6.590 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000033353434 553925036 /nfs/dbraw/zinc/92/50/36/553925036.db2.gz UROPEGASBUUIRH-PZGXJGMVSA-N -1 3 588.498 6.311 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097969345 553940223 /nfs/dbraw/zinc/94/02/23/553940223.db2.gz DNFMFETXZLXHDJ-WHLCRQNOSA-N -1 3 554.668 6.808 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097969609 553942885 /nfs/dbraw/zinc/94/28/85/553942885.db2.gz WWYFWOHMVRIIKD-WRHNGFHOSA-N -1 3 568.651 6.366 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097969714 553943834 /nfs/dbraw/zinc/94/38/34/553943834.db2.gz UQRHJUPLFOVOGR-SOKVYYICSA-N -1 3 556.640 6.118 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000097969727 553944104 /nfs/dbraw/zinc/94/41/04/553944104.db2.gz UWMVUGWZDZLXJR-YTTGMZPUSA-N -1 3 634.710 7.137 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000097969766 553944651 /nfs/dbraw/zinc/94/46/51/553944651.db2.gz OLPMHUOXIYCYMM-HZAQMHFWSA-N -1 3 590.657 7.204 50 30 KKEAHM O=C(N[O-])C1CCC(CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000033357021 553946111 /nfs/dbraw/zinc/94/61/11/553946111.db2.gz BKFMLEKDAVIKHI-UHFFFAOYSA-N -1 3 550.302 5.259 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097969934 553947353 /nfs/dbraw/zinc/94/73/53/553947353.db2.gz ZAXUHVPMBSINAN-QUGAMOGWSA-N -1 3 554.624 5.806 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000097969974 553947657 /nfs/dbraw/zinc/94/76/57/553947657.db2.gz HPIFBDUJHKNDTA-PVPMGCCUSA-N -1 3 558.612 5.428 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097969983 553947680 /nfs/dbraw/zinc/94/76/80/553947680.db2.gz QYCCUQNGZKWEFR-GFJKYASSSA-N -1 3 642.774 7.769 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000097970046 553948395 /nfs/dbraw/zinc/94/83/95/553948395.db2.gz IJEYLKQMARZSCU-SONOPUAISA-N -1 3 584.694 6.899 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000097970093 553949624 /nfs/dbraw/zinc/94/96/24/553949624.db2.gz ZQCDVDKJXAEKPK-UKPGIYTDSA-N -1 3 612.748 7.535 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097970172 553950456 /nfs/dbraw/zinc/95/04/56/553950456.db2.gz ZOUKDWXFTLEJEM-OLILMLBXSA-N -1 3 568.695 7.198 50 30 KKEAHM CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097970172 553950457 /nfs/dbraw/zinc/95/04/57/553950457.db2.gz ZOUKDWXFTLEJEM-OLILMLBXSA-N -1 3 568.695 7.198 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000097970328 553952423 /nfs/dbraw/zinc/95/24/23/553952423.db2.gz HBUNGEMVEMRKAO-YHAMSUFESA-N -1 3 572.639 5.737 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097970321 553952433 /nfs/dbraw/zinc/95/24/33/553952433.db2.gz RSYQNEDZBUBQHZ-DFXYEROKSA-N -1 3 582.722 7.588 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097970321 553952436 /nfs/dbraw/zinc/95/24/36/553952436.db2.gz RSYQNEDZBUBQHZ-DFXYEROKSA-N -1 3 582.722 7.588 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097970395 553953250 /nfs/dbraw/zinc/95/32/50/553953250.db2.gz MWFWBZZTTIYVNL-LJAQVGFWSA-N -1 3 598.677 6.431 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097970577 553956003 /nfs/dbraw/zinc/95/60/03/553956003.db2.gz QULRYCOPLJCSQP-WWOZWPLTSA-N -1 3 612.704 6.765 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000097970558 553956048 /nfs/dbraw/zinc/95/60/48/553956048.db2.gz IYRVJJSGINNTQC-PRAQEBQASA-N -1 3 598.721 7.145 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097970642 553956810 /nfs/dbraw/zinc/95/68/10/553956810.db2.gz NHIXYHRVZMFILZ-ADXZGYQBSA-N -1 3 584.694 6.980 50 30 KKEAHM Cc1ccc(-c2csc3ncnc(NN=Cc4cc(Br)cc(Br)c4[O-])c23)cc1 ZINC000033358644 553957432 /nfs/dbraw/zinc/95/74/32/553957432.db2.gz ACFRRCXROGWADM-ZNLRHDTNSA-N -1 3 518.234 6.343 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2ccc(I)cc2)c(OC)c1 ZINC000097970964 553959873 /nfs/dbraw/zinc/95/98/73/553959873.db2.gz ZTJNHBCMYAKPGX-MBJOHIAISA-N -1 3 567.379 5.491 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccc(I)cc2)c(OC)c1 ZINC000097970964 553959876 /nfs/dbraw/zinc/95/98/76/553959876.db2.gz ZTJNHBCMYAKPGX-MBJOHIAISA-N -1 3 567.379 5.491 50 30 KKEAHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000097983917 554012757 /nfs/dbraw/zinc/01/27/57/554012757.db2.gz LFIJZTDUFWGPOU-QGZVFWFLSA-N -1 3 556.790 5.274 50 30 KKEAHM CCOC(=O)[C@]([N-]c1ccc(C(F)(F)F)cc1)(NC(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000098002573 554053364 /nfs/dbraw/zinc/05/33/64/554053364.db2.gz FPJLPOGAWDWZIH-KRWDZBQOSA-N -1 3 502.333 5.388 50 30 biogenic KKEAHM O=S(=O)(c1ccc(/N=C/c2ccc(O)cc2)cc1)c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000100036628 554190920 /nfs/dbraw/zinc/19/09/20/554190920.db2.gz DKIDUKLFNGFXPS-LPHFKDDMSA-N -1 3 535.419 6.194 50 30 KKEAHM Cc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(c3ccc(Cl)c(Cl)c3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000100229711 554255071 /nfs/dbraw/zinc/25/50/71/554255071.db2.gz HBRBGXPEAKPRRO-HSZRJFAPSA-N -1 3 561.409 5.571 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000053292075 554332296 /nfs/dbraw/zinc/33/22/96/554332296.db2.gz KDRXPXFOQQFQJF-DEOSSOPVSA-N -1 3 529.574 6.003 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000053306293 554333461 /nfs/dbraw/zinc/33/34/61/554333461.db2.gz RSGWAGAPLZXVFR-SSEXGKCCSA-N -1 3 590.657 6.738 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000053306611 554333924 /nfs/dbraw/zinc/33/39/24/554333924.db2.gz DQPMAGANHYLJKQ-XMMPIXPASA-N -1 3 563.473 6.857 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000053306312 554334109 /nfs/dbraw/zinc/33/41/09/554334109.db2.gz IHLFPWCEMTYDJB-KWMCUTETSA-N -1 3 570.667 6.427 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000053319175 554336660 /nfs/dbraw/zinc/33/66/60/554336660.db2.gz LYGJLDLTAADZJH-AREMUKBSSA-N -1 3 528.630 6.610 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053334770 554340262 /nfs/dbraw/zinc/34/02/62/554340262.db2.gz BHDWKOZIZODLID-VKGTZQKMSA-N -1 3 552.652 6.584 50 30 KKEAHM C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053334770 554340267 /nfs/dbraw/zinc/34/02/67/554340267.db2.gz BHDWKOZIZODLID-VKGTZQKMSA-N -1 3 552.652 6.584 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000053339010 554343258 /nfs/dbraw/zinc/34/32/58/554343258.db2.gz XGOVKCLNTFDQAJ-NDEPHWFRSA-N -1 3 586.666 6.346 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000053340161 554343881 /nfs/dbraw/zinc/34/38/81/554343881.db2.gz OBWWPUGFELGZCX-QMTYFTJSSA-N -1 3 542.613 5.810 50 30 KKEAHM COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(Br)c1[O-] ZINC000053354697 554344699 /nfs/dbraw/zinc/34/46/99/554344699.db2.gz KXVLSZFRRBZWIB-SXBQZSJRSA-N -1 3 525.830 6.796 50 30 KKEAHM CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000100558649 554417284 /nfs/dbraw/zinc/41/72/84/554417284.db2.gz ALSOYSLRAPHJEF-PHDITVQNSA-N -1 3 574.899 6.520 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000100559845 554417841 /nfs/dbraw/zinc/41/78/41/554417841.db2.gz GVQKZXPLGSCPKI-DFXYEROKSA-N -1 3 608.518 7.082 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000100576024 554423301 /nfs/dbraw/zinc/42/33/01/554423301.db2.gz IAZBIUXATMFCNK-WTYVLRPYSA-N -1 3 536.068 6.682 50 30 KKEAHM CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000100575934 554423383 /nfs/dbraw/zinc/42/33/83/554423383.db2.gz SWVPUIXWWBFFLM-SSOJOUAXSA-N -1 3 562.515 6.366 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000059706301 554426038 /nfs/dbraw/zinc/42/60/38/554426038.db2.gz MREUJAHYIJDZSX-CHJDUVSTSA-N -1 3 618.524 6.537 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000059706427 554426285 /nfs/dbraw/zinc/42/62/85/554426285.db2.gz FSVQCVWFXBYEQK-PPHZAIPVSA-N -1 3 600.506 5.503 50 30 KKEAHM COc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc(I)c1[O-] ZINC000059738348 554427604 /nfs/dbraw/zinc/42/76/04/554427604.db2.gz QHDZOUXNYRICSH-SANMLTNESA-N -1 3 594.449 6.458 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100588309 554428047 /nfs/dbraw/zinc/42/80/47/554428047.db2.gz RDPGDHVHHQKNHS-CPJLOUKISA-N -1 3 572.452 5.105 50 30 KKEAHM CCOc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCCCC3)c(F)c2)c1[O-] ZINC000062724435 554508273 /nfs/dbraw/zinc/50/82/73/554508273.db2.gz XQXVBGBADUJNMT-WYMPLXKRSA-N -1 3 500.206 6.196 50 30 KKEAHM CCCCCCCCCCCCCCCCOc1ccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000100969661 554543368 /nfs/dbraw/zinc/54/33/68/554543368.db2.gz ROELQMMDYHGOGI-UHFFFAOYSA-N -1 3 530.775 8.306 50 30 KKEAHM Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Br)ccc1[O-])C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000101060233 554570228 /nfs/dbraw/zinc/57/02/28/554570228.db2.gz UARRLMHSMRBBNJ-LMKMVOKYSA-N -1 3 532.463 6.669 50 30 KKEAHM CN(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101069829 554574341 /nfs/dbraw/zinc/57/43/41/554574341.db2.gz NGSANCGIXHQCSV-HOGKFDNTSA-N -1 3 511.803 5.795 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000101204561 554674587 /nfs/dbraw/zinc/67/45/87/554674587.db2.gz DYABTWZZEFCGBA-VKGTZQKMSA-N -1 3 630.532 5.512 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000101204546 554674597 /nfs/dbraw/zinc/67/45/97/554674597.db2.gz RDRDQDBHKRTBIC-XRHLQHRESA-N -1 3 616.505 5.122 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000101218403 554685505 /nfs/dbraw/zinc/68/55/05/554685505.db2.gz BAWREZYJZHAZFV-HMILPKGGSA-N -1 3 630.532 5.510 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000101277679 554703866 /nfs/dbraw/zinc/70/38/66/554703866.db2.gz MVXGKKSILZLAET-SBXHHDGASA-N -1 3 560.672 6.035 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000101277683 554704154 /nfs/dbraw/zinc/70/41/54/554704154.db2.gz UMXBGCUBEDCIAO-NXLSWJSLSA-N -1 3 560.672 6.035 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(CC)cc2)nc1C ZINC000101277825 554704242 /nfs/dbraw/zinc/70/42/42/554704242.db2.gz TWOCCGOGJKRYNA-ZHHPLPSFSA-N -1 3 532.618 5.300 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000101293850 554710394 /nfs/dbraw/zinc/71/03/94/554710394.db2.gz JCSAGJQFPOLGRT-CJJGVWJISA-N -1 3 526.614 6.113 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000101294194 554710627 /nfs/dbraw/zinc/71/06/27/554710627.db2.gz NSBZSVPFKXPGCY-SASZYUHJSA-N -1 3 552.652 6.428 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000101294194 554710628 /nfs/dbraw/zinc/71/06/28/554710628.db2.gz NSBZSVPFKXPGCY-SASZYUHJSA-N -1 3 552.652 6.428 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000101294193 554710653 /nfs/dbraw/zinc/71/06/53/554710653.db2.gz NSBZSVPFKXPGCY-VURVUJTCSA-N -1 3 552.652 6.428 50 30 KKEAHM C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000101294193 554710654 /nfs/dbraw/zinc/71/06/54/554710654.db2.gz NSBZSVPFKXPGCY-VURVUJTCSA-N -1 3 552.652 6.428 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000101294268 554711130 /nfs/dbraw/zinc/71/11/30/554711130.db2.gz IYUDZHPKSBRVPZ-FPRSLYQBSA-N -1 3 568.651 6.210 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000101294331 554711280 /nfs/dbraw/zinc/71/12/80/554711280.db2.gz AOITVOYBGKHVGE-CJJGVWJISA-N -1 3 540.597 5.567 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000101310293 554717639 /nfs/dbraw/zinc/71/76/39/554717639.db2.gz UYDCIPAVGVGJBP-IZSGBISHSA-N -1 3 612.704 6.608 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000101310405 554717822 /nfs/dbraw/zinc/71/78/22/554717822.db2.gz CECZCGQCQJNBMF-IQKFOVTFSA-N -1 3 598.677 6.274 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000101313663 554721809 /nfs/dbraw/zinc/72/18/09/554721809.db2.gz PTRACXRQXCDCRQ-SASZYUHJSA-N -1 3 552.652 6.428 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000101313663 554721812 /nfs/dbraw/zinc/72/18/12/554721812.db2.gz PTRACXRQXCDCRQ-SASZYUHJSA-N -1 3 552.652 6.428 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000101313658 554721880 /nfs/dbraw/zinc/72/18/80/554721880.db2.gz PTRACXRQXCDCRQ-RIIRCPHSSA-N -1 3 552.652 6.428 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000101313658 554721881 /nfs/dbraw/zinc/72/18/81/554721881.db2.gz PTRACXRQXCDCRQ-RIIRCPHSSA-N -1 3 552.652 6.428 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000101313718 554722144 /nfs/dbraw/zinc/72/21/44/554722144.db2.gz ZVSOOXGVXUUVFR-FZIYRNTBSA-N -1 3 538.625 6.119 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000101313715 554722168 /nfs/dbraw/zinc/72/21/68/554722168.db2.gz ZVSOOXGVXUUVFR-ROBPHKHBSA-N -1 3 538.625 6.119 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3sc(-c4ccccc4)nc3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000101344559 554736916 /nfs/dbraw/zinc/73/69/16/554736916.db2.gz BGZSBWRRJIJXKQ-NRFANRHFSA-N -1 3 559.669 6.015 50 30 KKEAHM CC(C)(C)c1ccc(S(=O)(=O)N(Cc2cccc(Br)c2)CC2CCC(C(=O)N[O-])CC2)cc1 ZINC000101762149 554836884 /nfs/dbraw/zinc/83/68/84/554836884.db2.gz QCXDMSFZRPQARK-UHFFFAOYSA-N -1 3 537.520 5.249 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(OCc3ccccc3)c(OC)c2)cc1OC ZINC000102051051 554871158 /nfs/dbraw/zinc/87/11/58/554871158.db2.gz BADBAMSUBAJMQQ-KMRXNPHXSA-N -1 3 553.615 5.678 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000102076576 554874794 /nfs/dbraw/zinc/87/47/94/554874794.db2.gz JMMWTGIGTHZLKX-DNNDWWBDSA-N -1 3 568.695 6.979 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2cccc(OCCC(C)C)c2)nc1C ZINC000102076550 554874806 /nfs/dbraw/zinc/87/48/06/554874806.db2.gz AIHTVJDFXIHUJU-TVXPFAQOSA-N -1 3 560.672 6.029 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102401860 554920027 /nfs/dbraw/zinc/92/00/27/554920027.db2.gz WMNRCCFRJHPXFV-AYWGPLOBSA-N -1 3 518.591 5.175 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000102485292 554937949 /nfs/dbraw/zinc/93/79/49/554937949.db2.gz RVBQEVOVFAOFCV-QKJBWNOYSA-N -1 3 530.602 5.565 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000102495985 554940614 /nfs/dbraw/zinc/94/06/14/554940614.db2.gz QXECPYKHWQPUJW-SBXHHDGASA-N -1 3 516.575 5.339 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102499005 554941524 /nfs/dbraw/zinc/94/15/24/554941524.db2.gz IODHWQYGKVXAJQ-NXLSWJSLSA-N -1 3 516.575 5.339 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102500711 554942908 /nfs/dbraw/zinc/94/29/08/554942908.db2.gz GDCKTEVQLTYEPN-COUQNMRISA-N -1 3 504.995 6.201 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102508667 554945721 /nfs/dbraw/zinc/94/57/21/554945721.db2.gz ARBQNQQESBHTGX-SBXHHDGASA-N -1 3 500.576 5.557 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000102509473 554946089 /nfs/dbraw/zinc/94/60/89/554946089.db2.gz VHTQVMOYHPFYMM-DHJMZRGKSA-N -1 3 544.629 5.955 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102534265 554955034 /nfs/dbraw/zinc/95/50/34/554955034.db2.gz LDWQDPNADRLBIB-NXLSWJSLSA-N -1 3 546.601 5.265 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000102545555 554959063 /nfs/dbraw/zinc/95/90/63/554959063.db2.gz GFEIFUOMKNQPSG-DHJMZRGKSA-N -1 3 544.629 5.874 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102547195 554959706 /nfs/dbraw/zinc/95/97/06/554959706.db2.gz OBHNMASXCXGJEN-NPJIAGGLSA-N -1 3 528.586 5.401 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102547415 554959987 /nfs/dbraw/zinc/95/99/87/554959987.db2.gz RJKCVNMZHSTGMX-KQAPWQHSSA-N -1 3 556.596 5.097 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102548115 554960154 /nfs/dbraw/zinc/96/01/54/554960154.db2.gz BRTFTJCTAMQURM-POZZTGBKSA-N -1 3 568.695 7.042 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102548402 554960207 /nfs/dbraw/zinc/96/02/07/554960207.db2.gz VQNKEPRGKMLWSR-WATAJRNESA-N -1 3 612.748 7.440 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102556370 554964651 /nfs/dbraw/zinc/96/46/51/554964651.db2.gz UPIQRAGMWFYBMF-SVNRFNMRSA-N -1 3 570.667 6.490 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102559256 554966576 /nfs/dbraw/zinc/96/65/76/554966576.db2.gz MESFOXYNDGTVDM-JVJOXMINSA-N -1 3 540.641 6.343 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102560001 554967614 /nfs/dbraw/zinc/96/76/14/554967614.db2.gz IHLZJUIYRSSNBV-FPRSLYQBSA-N -1 3 570.667 6.434 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102562921 554968830 /nfs/dbraw/zinc/96/88/30/554968830.db2.gz HIHZUBYQRGJXSN-NPAJZZOTSA-N -1 3 570.667 6.490 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Br)c3)nc2c(C)c1 ZINC000102650849 554995560 /nfs/dbraw/zinc/99/55/60/554995560.db2.gz GNNFARCFDRFMIP-NIOKHIIOSA-N -1 3 575.484 6.625 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(Cl)c3)sc2c1 ZINC000102651699 554996283 /nfs/dbraw/zinc/99/62/83/554996283.db2.gz QMJJHSVWTXLMMS-BBHOXHGRSA-N -1 3 517.006 6.208 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000102653481 554997137 /nfs/dbraw/zinc/99/71/37/554997137.db2.gz DWCMJODTUSFBCY-QMNXYOJKSA-N -1 3 574.658 7.347 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102653897 554997404 /nfs/dbraw/zinc/99/74/04/554997404.db2.gz MHBNDLVOLHEHES-HIAXOSCDSA-N -1 3 540.641 6.262 50 30 KKEAHM CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102653897 554997406 /nfs/dbraw/zinc/99/74/06/554997406.db2.gz MHBNDLVOLHEHES-HIAXOSCDSA-N -1 3 540.641 6.262 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Br)c3)sc2c1 ZINC000102654790 554998087 /nfs/dbraw/zinc/99/80/87/554998087.db2.gz OTCXKTNBYVXJDY-WRPQUVRJSA-N -1 3 561.457 6.317 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000102655861 554998649 /nfs/dbraw/zinc/99/86/49/554998649.db2.gz MVMSKDYEQDGIJJ-SMOAUKQDSA-N -1 3 604.684 7.437 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102655963 554998743 /nfs/dbraw/zinc/99/87/43/554998743.db2.gz KUWBIPVPBQHEKA-OGHRCCBNSA-N -1 3 512.587 5.563 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102691533 555008671 /nfs/dbraw/zinc/00/86/71/555008671.db2.gz VVXSKCZHYOYEPH-NPJIAGGLSA-N -1 3 530.602 5.565 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Br)cc2)c1 ZINC000102694419 555009454 /nfs/dbraw/zinc/00/94/54/555009454.db2.gz UAYCAVUOIRUNOW-BUANBSPESA-N -1 3 549.446 6.311 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102696865 555011251 /nfs/dbraw/zinc/01/12/51/555011251.db2.gz KQSYXPRPNDZGRI-SBXHHDGASA-N -1 3 530.602 5.511 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(F)cc2)cc1C ZINC000102698863 555012405 /nfs/dbraw/zinc/01/24/05/555012405.db2.gz OTCVZTDYBABZES-UVDRRRQGSA-N -1 3 502.567 5.996 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000102705874 555014672 /nfs/dbraw/zinc/01/46/72/555014672.db2.gz AQYBSVUVKJMOFN-BUANBSPESA-N -1 3 504.995 6.201 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102711404 555016683 /nfs/dbraw/zinc/01/66/83/555016683.db2.gz IATIELKGORBCNB-NXLSWJSLSA-N -1 3 530.602 5.511 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000102713133 555017728 /nfs/dbraw/zinc/01/77/28/555017728.db2.gz BTWRAVPBHDCFDL-NXLSWJSLSA-N -1 3 516.575 5.344 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102716710 555018926 /nfs/dbraw/zinc/01/89/26/555018926.db2.gz DBRNEIWDCVIHGJ-CJJGVWJISA-N -1 3 510.659 7.091 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102716710 555018927 /nfs/dbraw/zinc/01/89/27/555018927.db2.gz DBRNEIWDCVIHGJ-CJJGVWJISA-N -1 3 510.659 7.091 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102719706 555019973 /nfs/dbraw/zinc/01/99/73/555019973.db2.gz CCZFDQRJWMZETB-SBXHHDGASA-N -1 3 516.575 5.257 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(O)c(OC)c2)c1 ZINC000102720895 555020281 /nfs/dbraw/zinc/02/02/81/555020281.db2.gz JNHHNWMXPPRBLU-ZZIWUOEGSA-N -1 3 516.575 5.262 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102729340 555022953 /nfs/dbraw/zinc/02/29/53/555022953.db2.gz DRBWPFLLBIOTOK-NXLSWJSLSA-N -1 3 500.576 5.502 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102732642 555024102 /nfs/dbraw/zinc/02/41/02/555024102.db2.gz ZFWYMDAVBKPKCH-IUKMQXEJSA-N -1 3 531.077 7.436 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102735049 555024951 /nfs/dbraw/zinc/02/49/51/555024951.db2.gz JRBLFYQWHACUAD-NPJIAGGLSA-N -1 3 546.601 5.265 50 30 KKEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102735446 555025440 /nfs/dbraw/zinc/02/54/40/555025440.db2.gz FRAWSLHRNZFFGO-HALAOQOWSA-N -1 3 516.619 5.727 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000102735600 555025837 /nfs/dbraw/zinc/02/58/37/555025837.db2.gz WOTDXPVZNGCLAU-NIOKHIIOSA-N -1 3 514.578 6.002 50 30 KKEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000102770926 555058514 /nfs/dbraw/zinc/05/85/14/555058514.db2.gz RLIBNWNQZBNIAR-RFAFYKRUSA-N -1 3 545.060 7.023 50 30 KKEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102770941 555058536 /nfs/dbraw/zinc/05/85/36/555058536.db2.gz QWAFOVOHNLWIFG-RFAFYKRUSA-N -1 3 528.605 6.509 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102770999 555058936 /nfs/dbraw/zinc/05/89/36/555058936.db2.gz SDQVOKRJKRZQHH-DDLGZMGRSA-N -1 3 538.669 6.986 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102770999 555058939 /nfs/dbraw/zinc/05/89/39/555058939.db2.gz SDQVOKRJKRZQHH-DDLGZMGRSA-N -1 3 538.669 6.986 50 30 KKEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102770945 555059064 /nfs/dbraw/zinc/05/90/64/555059064.db2.gz QWAFOVOHNLWIFG-UJWLLDLUSA-N -1 3 528.605 6.509 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(F)cc3)sc2c1 ZINC000102771100 555059430 /nfs/dbraw/zinc/05/94/30/555059430.db2.gz NEUPCNMNHRUGAP-WRPQUVRJSA-N -1 3 500.551 5.694 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(F)cc3)sc2c1 ZINC000102771092 555059502 /nfs/dbraw/zinc/05/95/02/555059502.db2.gz NEUPCNMNHRUGAP-HALAOQOWSA-N -1 3 500.551 5.694 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000102771124 555059654 /nfs/dbraw/zinc/05/96/54/555059654.db2.gz IGSAGWVPIMZPNS-RKQXULEVSA-N -1 3 514.578 6.002 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102798391 555072074 /nfs/dbraw/zinc/07/20/74/555072074.db2.gz PCTSJWPFDBWXDI-HOGKFDNTSA-N -1 3 504.608 5.686 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102858033 555089155 /nfs/dbraw/zinc/08/91/55/555089155.db2.gz GBMHPYSFRVMDOW-QKJBWNOYSA-N -1 3 514.603 5.865 50 30 KKEAHM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102858033 555089159 /nfs/dbraw/zinc/08/91/59/555089159.db2.gz GBMHPYSFRVMDOW-QKJBWNOYSA-N -1 3 514.603 5.865 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102859928 555090356 /nfs/dbraw/zinc/09/03/56/555090356.db2.gz CCSGCFYOESSVRS-CZNAVJSXSA-N -1 3 512.631 6.753 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102859928 555090358 /nfs/dbraw/zinc/09/03/58/555090358.db2.gz CCSGCFYOESSVRS-CZNAVJSXSA-N -1 3 512.631 6.753 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Br)cc1 ZINC000102860433 555090630 /nfs/dbraw/zinc/09/06/30/555090630.db2.gz VVQKUKUPJKCYDM-TXTDGAROSA-N -1 3 577.519 6.100 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000102860727 555090866 /nfs/dbraw/zinc/09/08/66/555090866.db2.gz BJQQYRAVGSJASN-HOGKFDNTSA-N -1 3 534.634 5.479 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102861624 555091979 /nfs/dbraw/zinc/09/19/79/555091979.db2.gz UAONMEGJPFSVNO-IUKMQXEJSA-N -1 3 514.603 6.028 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102863919 555093556 /nfs/dbraw/zinc/09/35/56/555093556.db2.gz QIOPTIXIOAJOMV-ZZIWUOEGSA-N -1 3 535.021 6.210 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O ZINC000102866852 555095981 /nfs/dbraw/zinc/09/59/81/555095981.db2.gz JFNDIMOFRWZJEN-JRPVAJNPSA-N -1 3 528.586 5.269 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102869027 555098222 /nfs/dbraw/zinc/09/82/22/555098222.db2.gz XLAUWZKVJTVGLL-FSDXSRJSSA-N -1 3 512.587 5.563 50 30 KKEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000102869020 555098282 /nfs/dbraw/zinc/09/82/82/555098282.db2.gz VUGMDOQBIHBHKQ-XKNZNLGKSA-N -1 3 570.667 6.434 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102869148 555098647 /nfs/dbraw/zinc/09/86/47/555098647.db2.gz PWOVAFUHCJHMPF-JRPVAJNPSA-N -1 3 514.578 5.948 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102870152 555100137 /nfs/dbraw/zinc/10/01/37/555100137.db2.gz GWFONCWXCNHDAU-XXAHXYPMSA-N -1 3 628.747 7.222 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000102871056 555101420 /nfs/dbraw/zinc/10/14/20/555101420.db2.gz NOHHXQCBCCYKQX-NPJIAGGLSA-N -1 3 574.611 5.028 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102877481 555107029 /nfs/dbraw/zinc/10/70/29/555107029.db2.gz WGMBQHBFLJNBNP-PGVNHDJNSA-N -1 3 506.605 5.618 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102882010 555110488 /nfs/dbraw/zinc/11/04/88/555110488.db2.gz OFTCAISJJCNFPM-ZZIWUOEGSA-N -1 3 500.576 5.557 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102882010 555110489 /nfs/dbraw/zinc/11/04/89/555110489.db2.gz OFTCAISJJCNFPM-ZZIWUOEGSA-N -1 3 500.576 5.557 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2F)cc1 ZINC000102883427 555111689 /nfs/dbraw/zinc/11/16/89/555111689.db2.gz LVJCTDZENIUTMC-UVDRRRQGSA-N -1 3 502.567 6.077 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000102884238 555112826 /nfs/dbraw/zinc/11/28/26/555112826.db2.gz AADVPSXFZKGIRT-QMWVLESOSA-N -1 3 618.711 7.142 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(CC)cc3)sc2c1 ZINC000102887511 555119564 /nfs/dbraw/zinc/11/95/64/555119564.db2.gz VUNABNJTMVLUIN-QBTYMPIYSA-N -1 3 540.641 6.207 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000102888809 555122420 /nfs/dbraw/zinc/12/24/20/555122420.db2.gz FQSRWDGIOJOJIR-NBXYUPGTSA-N -1 3 612.748 7.378 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000102888814 555122550 /nfs/dbraw/zinc/12/25/50/555122550.db2.gz FQSRWDGIOJOJIR-JNYBUSFRSA-N -1 3 612.748 7.378 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102889601 555123837 /nfs/dbraw/zinc/12/38/37/555123837.db2.gz YSCCBJNWBAECHX-RXDXAXPSSA-N -1 3 558.656 6.264 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102890125 555125078 /nfs/dbraw/zinc/12/50/78/555125078.db2.gz WVUJLQSISKMJIO-FPRSLYQBSA-N -1 3 568.695 6.942 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000102890257 555125310 /nfs/dbraw/zinc/12/53/10/555125310.db2.gz LMFXTJDJEBKINU-QMDVFYPZSA-N -1 3 584.694 6.680 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102891537 555127379 /nfs/dbraw/zinc/12/73/79/555127379.db2.gz PMPDUNJRHKAXAB-TUKIDQFVSA-N -1 3 556.640 5.880 50 30 KKEAHM Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000102891860 555127725 /nfs/dbraw/zinc/12/77/25/555127725.db2.gz UYNJVDRGGPUPDQ-ONQGDUAMSA-N -1 3 524.642 6.780 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102893207 555130254 /nfs/dbraw/zinc/13/02/54/555130254.db2.gz HJVCROFSPPPJOS-XMMCBNBESA-N -1 3 582.722 7.432 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102893205 555130265 /nfs/dbraw/zinc/13/02/65/555130265.db2.gz HJVCROFSPPPJOS-STYUONPNSA-N -1 3 582.722 7.432 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000102893176 555130282 /nfs/dbraw/zinc/13/02/82/555130282.db2.gz LPJCGBSAWPYSKM-WREUJOMVSA-N -1 3 618.711 7.224 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102894274 555132286 /nfs/dbraw/zinc/13/22/86/555132286.db2.gz ZAAPLIVPEWJEMQ-OFNYXUPYSA-N -1 3 540.641 6.378 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102894810 555133236 /nfs/dbraw/zinc/13/32/36/555133236.db2.gz FUMLLSFZGQGDBO-KODPQLEOSA-N -1 3 612.748 7.440 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102895574 555134739 /nfs/dbraw/zinc/13/47/39/555134739.db2.gz HCJFTVHQOUHVGT-VEZPTTSMSA-N -1 3 614.720 6.970 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OC ZINC000102895874 555135205 /nfs/dbraw/zinc/13/52/05/555135205.db2.gz NOPDVBNUHHAJPZ-CJJGVWJISA-N -1 3 560.628 5.656 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102925826 555150166 /nfs/dbraw/zinc/15/01/66/555150166.db2.gz RCUKABCHTKFLLA-HOGKFDNTSA-N -1 3 520.607 5.305 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000102927890 555152617 /nfs/dbraw/zinc/15/26/17/555152617.db2.gz BOIKGVJRGJBUJZ-NXLSWJSLSA-N -1 3 516.575 5.339 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102928221 555153420 /nfs/dbraw/zinc/15/34/20/555153420.db2.gz NHUQKLDPJFSITO-DHJMZRGKSA-N -1 3 512.631 6.671 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102928221 555153423 /nfs/dbraw/zinc/15/34/23/555153423.db2.gz NHUQKLDPJFSITO-DHJMZRGKSA-N -1 3 512.631 6.671 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102928280 555153558 /nfs/dbraw/zinc/15/35/58/555153558.db2.gz HFBCMSJVHIMULC-QKJBWNOYSA-N -1 3 514.622 6.976 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102928280 555153561 /nfs/dbraw/zinc/15/35/61/555153561.db2.gz HFBCMSJVHIMULC-QKJBWNOYSA-N -1 3 514.622 6.976 50 30 KKEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102930872 555158057 /nfs/dbraw/zinc/15/80/57/555158057.db2.gz JJQOQZFKTSROIS-IAMBOQNYSA-N -1 3 506.605 5.618 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102930874 555158095 /nfs/dbraw/zinc/15/80/95/555158095.db2.gz JJQOQZFKTSROIS-HFEWCJDKSA-N -1 3 506.605 5.618 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102932298 555159717 /nfs/dbraw/zinc/15/97/17/555159717.db2.gz GDVDRSQIIFUXEG-CJJGVWJISA-N -1 3 526.658 6.927 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102932298 555159718 /nfs/dbraw/zinc/15/97/18/555159718.db2.gz GDVDRSQIIFUXEG-CJJGVWJISA-N -1 3 526.658 6.927 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000102932765 555160207 /nfs/dbraw/zinc/16/02/07/555160207.db2.gz JZHWIQPJUCXNDS-UVDRRRQGSA-N -1 3 500.620 6.738 50 30 KKEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000102932765 555160208 /nfs/dbraw/zinc/16/02/08/555160208.db2.gz JZHWIQPJUCXNDS-UVDRRRQGSA-N -1 3 500.620 6.738 50 30 KKEAHM C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)[N-]c2nnc(SCC)s2)ccc1Cl ZINC000103050896 555233002 /nfs/dbraw/zinc/23/30/02/555233002.db2.gz QUTCNEVDFRQDJL-UHFFFAOYSA-N -1 3 529.496 5.591 50 30 KKEAHM CCCCCCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000106014734 571410253 /nfs/dbraw/zinc/41/02/53/571410253.db2.gz JKDKXOHPUDDMIF-MPFGFTFXSA-N -1 3 567.513 7.784 50 30 KKEAHM CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)cc1 ZINC000108450756 571425386 /nfs/dbraw/zinc/42/53/86/571425386.db2.gz CBAJYXMHXVCCRE-AREMUKBSSA-N -1 3 512.602 7.346 50 30 biogenic KKEAHM O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N([O-])[C@@H]1CCCC[C@H]1N(O)C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000150340890 571457954 /nfs/dbraw/zinc/45/79/54/571457954.db2.gz VWHFLRGVWVBFFY-NDOUMJCMSA-N -1 3 714.906 9.583 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1 ZINC000150422254 571488201 /nfs/dbraw/zinc/48/82/01/571488201.db2.gz LLZXFOFHTIFZMK-MDLGLMBTSA-N -1 3 642.774 7.468 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000150435767 571495701 /nfs/dbraw/zinc/49/57/01/571495701.db2.gz IJMKAPJDDWCSKR-YPEQYFKQSA-N -1 3 648.737 7.288 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000150435640 571495850 /nfs/dbraw/zinc/49/58/50/571495850.db2.gz RWRGISZWCFFKKW-QCRSBAEDSA-N -1 3 632.738 7.532 50 30 KKEAHM CC(C)(C)c1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000150441006 571498229 /nfs/dbraw/zinc/49/82/29/571498229.db2.gz LFHNHTMPPNIDQL-IUKMQXEJSA-N -1 3 638.123 6.461 50 30 KKEAHM CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000150441006 571498230 /nfs/dbraw/zinc/49/82/30/571498230.db2.gz LFHNHTMPPNIDQL-IUKMQXEJSA-N -1 3 638.123 6.461 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000150457058 571504816 /nfs/dbraw/zinc/50/48/16/571504816.db2.gz FZIFKBJLIYHAAG-QMWVLESOSA-N -1 3 642.774 7.612 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150509650 571519568 /nfs/dbraw/zinc/51/95/68/571519568.db2.gz ORLUHVRMNFWKHC-WENCNXQZSA-N -1 3 640.571 6.808 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150509652 571519687 /nfs/dbraw/zinc/51/96/87/571519687.db2.gz ORLUHVRMNFWKHC-KEEVHDRGSA-N -1 3 640.571 6.808 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150509471 571519691 /nfs/dbraw/zinc/51/96/91/571519691.db2.gz XHSQOFXPJDAERL-UVDDSOTQSA-N -1 3 648.550 6.676 50 30 KKEAHM CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3ccc4ccccc4c3-c3c([O-])c(C(=O)OC)cc4ccccc43)cc2)cc1 ZINC000150656549 571526994 /nfs/dbraw/zinc/52/69/94/571526994.db2.gz DGONBKCRBUPOHZ-UHFFFAOYSA-N -1 3 732.917 12.071 50 30 KKEAHM Cc1nn(-c2ccccc2)c(N=Cc2cc(Br)ccc2[O-])c1-c1cccc(Br)c1 ZINC000252591619 572266636 /nfs/dbraw/zinc/26/66/36/572266636.db2.gz BBJOGPZHQBSKQO-UHFFFAOYSA-N -1 3 511.217 6.829 50 30 KKEAHM Cc1c(NC(=O)CSc2nc3ccc(N=Cc4cc(Br)ccc4[O-])cc3s2)c(=O)n(-c2ccccc2)n1C ZINC000252600244 572267232 /nfs/dbraw/zinc/26/72/32/572267232.db2.gz DPRFHBOVOJABIW-UHFFFAOYSA-N -1 3 608.543 6.044 50 30 KKEAHM CCCCCCOc1ccc(C(CCCCCC(=NO)c2ccc(OCCCCCC)cc2)=N[O-])cc1 ZINC000252602224 572267530 /nfs/dbraw/zinc/26/75/30/572267530.db2.gz FGPLZFKYAPGZHY-UHFFFAOYSA-N -1 3 510.719 8.612 50 30 KKEAHM COc1cccc(-c2nc3cc(N=Cc4c([O-])c(OC)cc(Br)c4Br)ccc3o2)c1 ZINC000252615470 572268528 /nfs/dbraw/zinc/26/85/28/572268528.db2.gz JSSRPBHOGIBZFZ-UHFFFAOYSA-N -1 3 532.188 6.493 50 30 KKEAHM Cc1cccc(C)c1Nc1cc2c(ccc(Br)c2N=Cc2cc(Br)ccc2[O-])o1 ZINC000252615834 572268679 /nfs/dbraw/zinc/26/86/79/572268679.db2.gz JVRNXJKHFHBXOP-UHFFFAOYSA-N -1 3 514.217 7.774 50 30 KKEAHM CCOC(=O)c1c(-c2ccc(Br)cc2)csc1N=Cc1c2c(ccc1[O-])oc1c2CCCC1 ZINC000252617022 572268813 /nfs/dbraw/zinc/26/88/13/572268813.db2.gz KKPPBHAHYDKKNR-UHFFFAOYSA-N -1 3 524.436 7.436 50 30 KKEAHM Cc1cc(-c2ccc(N=Cc3c(O)ccc4ccccc34)c(C)c2)ccc1N=Cc1c([O-])ccc2ccccc12 ZINC000252616768 572268864 /nfs/dbraw/zinc/26/88/64/572268864.db2.gz KEYZZKYBKUHHMQ-UHFFFAOYSA-N -1 3 520.632 9.189 50 30 KKEAHM O=C(CSc1nc2ccc(N=Cc3cc(Br)ccc3[O-])cc2s1)Nc1ccc2c(c1)oc1ccccc12 ZINC000252622896 572269860 /nfs/dbraw/zinc/26/98/60/572269860.db2.gz OFFLJPUHSNCXIE-UHFFFAOYSA-N -1 3 588.508 8.145 50 30 KKEAHM CCCCN(CCCC)c1nc(N=NCc2ccc(OC)c(OC)c2)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000252624165 572270143 /nfs/dbraw/zinc/27/01/43/572270143.db2.gz PIAWZKDHXPIIDX-UHFFFAOYSA-N -1 3 522.610 5.393 50 30 KKEAHM COc1cc(/C=C2\SC(=Nc3c(C)cccc3C)N(c3ccccc3)C2=O)cc(Br)c1[O-] ZINC000252627891 572270810 /nfs/dbraw/zinc/27/08/10/572270810.db2.gz SDMJLFCCANDCLS-PPTQLFOTSA-N -1 3 509.425 6.589 50 30 KKEAHM COc1ccc(N=C2SC(=NN=Cc3ccccc3[O-])N(c3ccccc3)C2=Nc2ccc(OC)cc2)cc1 ZINC000252638128 572272108 /nfs/dbraw/zinc/27/21/08/572272108.db2.gz XZOJZFHJDSKDAC-UHFFFAOYSA-N -1 3 535.629 6.813 50 30 KKEAHM CN(N=Cc1cc(Br)ccc1[O-])c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 ZINC000252640465 572272211 /nfs/dbraw/zinc/27/22/11/572272211.db2.gz YUNIKACVZVUXHP-UHFFFAOYSA-N -1 3 538.243 6.512 50 30 KKEAHM COc1cc(Br)cc(/C=N/C[C@]2(O)CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]32C)c1[O-] ZINC000253498215 572292391 /nfs/dbraw/zinc/29/23/91/572292391.db2.gz TVDJZFBATLLPAM-JGFVMHRVSA-N -1 3 518.536 6.746 50 30 KKEAHM [O-]c1ccc2ccccc2c1C=Nc1ccc(Cc2ccc(N=Cc3c(O)ccc4ccccc43)cc2)cc1 ZINC000254306978 572302315 /nfs/dbraw/zinc/30/23/15/572302315.db2.gz FECLBTRXQLVKAQ-UHFFFAOYSA-N -1 3 506.605 8.496 50 30 KKEAHM CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)N(C)[O-])CC[C@@]4(C)[C@]3(C)CC[C@@H]12 ZINC000685945407 1072827504 /nfs/dbraw/zinc/82/75/04/1072827504.db2.gz LEJZZVJZMYGXIL-YAKCEDKFSA-N -1 3 643.862 6.508 50 30 KKEAHM CCOC(=O)c1c(C)c(C)sc1NC(=O)C=C(C)NNc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1[N+](=O)[O-] ZINC000254440284 1072855147 /nfs/dbraw/zinc/85/51/47/1072855147.db2.gz BZNYXFMUWFFBOX-UHFFFAOYSA-N -1 3 603.679 5.076 50 30 KKEAHM CCN(CC)c1ccc(/C=C2\CCC(C=NN=Cc3c([O-])ccc4ccccc43)=C2N2CCOCC2)cc1 ZINC000254441143 1072855371 /nfs/dbraw/zinc/85/53/71/1072855371.db2.gz DSDBQTXIUYBBLL-IJPAXVOBSA-N -1 3 508.666 6.260 50 30 KKEAHM CCCCCN1c2ccccc2C(=NNc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])C1=O ZINC000254823131 1072881802 /nfs/dbraw/zinc/88/18/02/1072881802.db2.gz GOKKSLIMCCSIRH-UHFFFAOYSA-N -1 3 535.626 5.365 50 30 KKEAHM CCCCCN1c2ccccc2C(=N[N-]c2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])C1=O ZINC000254823131 1072881809 /nfs/dbraw/zinc/88/18/09/1072881809.db2.gz GOKKSLIMCCSIRH-UHFFFAOYSA-N -1 3 535.626 5.365 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000000651032 551512528 /nfs/dbraw/zinc/51/25/28/551512528.db2.gz TZYRZARQKZOTGP-HSZRJFAPSA-N -1 3 525.443 5.714 50 30 KKEAHM CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)c([O-])c(OC)c2)C2=C1CC(C)(C)CC2=O ZINC000000658410 551514541 /nfs/dbraw/zinc/51/45/41/551514541.db2.gz CWNOYHNBTGFIFJ-UHFFFAOYSA-N -1 3 516.476 6.259 50 30 KKEAHM COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)[N-]c4sc5c(c4C#N)CCCCC5)cc3n2)cc1 ZINC000000688799 551526469 /nfs/dbraw/zinc/52/64/69/551526469.db2.gz UQKRFLNWZQVQAC-UHFFFAOYSA-N -1 3 511.529 5.878 50 30 KKEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000708172 551532070 /nfs/dbraw/zinc/53/20/70/551532070.db2.gz XZBTYVFFSUNBPD-RCDICMHDSA-N -1 3 532.818 5.351 50 30 KKEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000708173 551532160 /nfs/dbraw/zinc/53/21/60/551532160.db2.gz XZBTYVFFSUNBPD-FPTDNZKUSA-N -1 3 532.818 5.351 50 30 KKEAHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1[O-] ZINC000000720665 551537191 /nfs/dbraw/zinc/53/71/91/551537191.db2.gz IQQYFMUEUBWVGS-LFPIHBKWSA-N -1 3 511.441 6.594 50 30 biogenic,in-vitro KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(C)c(Br)c3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000000720401 551537245 /nfs/dbraw/zinc/53/72/45/551537245.db2.gz UAMWCNDXKMLXJX-DEOSSOPVSA-N -1 3 538.394 5.566 50 30 KKEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc(Cl)c1[O-] ZINC000000729512 551539352 /nfs/dbraw/zinc/53/93/52/551539352.db2.gz ZSEMYKZZOZRERI-HJWYETAXSA-N -1 3 551.039 6.450 50 30 KKEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000000845360 551548917 /nfs/dbraw/zinc/54/89/17/551548917.db2.gz VEMOBZAPPNEBJZ-CYBMUJFWSA-N -1 3 529.613 6.813 50 30 KKEAHM COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1[O-] ZINC000001136918 551616566 /nfs/dbraw/zinc/61/65/66/551616566.db2.gz IMETWJJBANOZMC-FQEVSTJZSA-N -1 3 514.397 5.046 50 30 KKEAHM COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000001155699 551619786 /nfs/dbraw/zinc/61/97/86/551619786.db2.gz ZKZHZOPWOFTJAX-SOKVYYICSA-N -1 3 582.491 6.019 50 30 KKEAHM COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000001155698 551619852 /nfs/dbraw/zinc/61/98/52/551619852.db2.gz ZKZHZOPWOFTJAX-CBZJRKILSA-N -1 3 582.491 6.019 50 30 KKEAHM COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000001201371 551623332 /nfs/dbraw/zinc/62/33/32/551623332.db2.gz QAFILSKSPCGJCJ-BVZFJXPGSA-N -1 3 540.454 5.724 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2OC)cc1C ZINC000001450356 551675118 /nfs/dbraw/zinc/67/51/18/551675118.db2.gz MSFPJXKBLHUPFZ-DEOSSOPVSA-N -1 3 530.602 5.722 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)c(C)c4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000001450362 551675567 /nfs/dbraw/zinc/67/55/67/551675567.db2.gz JRXXMSIAYUOAQO-VWLOTQADSA-N -1 3 546.601 5.422 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C ZINC000001450360 551675663 /nfs/dbraw/zinc/67/56/63/551675663.db2.gz XOAUMGMPCKCPDB-VWLOTQADSA-N -1 3 560.628 5.730 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000001451415 551675968 /nfs/dbraw/zinc/67/59/68/551675968.db2.gz GJSHMAYULYUFJU-RUZDIDTESA-N -1 3 530.602 5.722 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cc(OC)ccc2OC)c1 ZINC000001451418 551675989 /nfs/dbraw/zinc/67/59/89/551675989.db2.gz QHMZDNVKJXCZKS-VWLOTQADSA-N -1 3 530.602 5.722 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000001451410 551676029 /nfs/dbraw/zinc/67/60/29/551676029.db2.gz MTBHJPZZOUEDQD-VWLOTQADSA-N -1 3 544.629 6.058 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2OC)c1 ZINC000001451417 551676062 /nfs/dbraw/zinc/67/60/62/551676062.db2.gz RTUGQSZSPYDAJR-XMMPIXPASA-N -1 3 530.602 5.722 50 30 KKEAHM CCOc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1[O-] ZINC000002084633 551754347 /nfs/dbraw/zinc/75/43/47/551754347.db2.gz SHNJHVJBTCUXAV-QKSAGWNYSA-N -1 3 551.506 7.596 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2cc(-c3nc4ccccc4o3)ccc2C)c1[O-] ZINC000002091659 551758922 /nfs/dbraw/zinc/75/89/22/551758922.db2.gz KXOBXCLNCNPESL-OPEKNORGSA-N -1 3 516.189 6.793 50 30 KKEAHM CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)[N-]c3sc4c(c3C#N)CCCC4)c3ccccc3n2)c1 ZINC000002108677 551766217 /nfs/dbraw/zinc/76/62/17/551766217.db2.gz CZGPRKPXSMOLDA-UHFFFAOYSA-N -1 3 526.687 6.628 50 30 KKEAHM CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)[N-]c3sc4c(c3C#N)CC[C@@H](C)C4)c3ccccc3n2)c1 ZINC000002108686 551766242 /nfs/dbraw/zinc/76/62/42/551766242.db2.gz CIUFHWNCZRGGPU-GOSISDBHSA-N -1 3 540.714 6.874 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000001451443 552078053 /nfs/dbraw/zinc/07/80/53/552078053.db2.gz XWQPUJVNDOLOPZ-RUZDIDTESA-N -1 3 560.628 5.676 50 30 KKEAHM CC(C)OP(=O)(OC(C)C)[C@@]1([N-]S(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21 ZINC000002275064 552086462 /nfs/dbraw/zinc/08/64/62/552086462.db2.gz WYWVFHQWDDIXIR-QFIPXVFZSA-N -1 3 542.388 5.336 50 30 KKEAHM Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C)C2 ZINC000002316581 552092730 /nfs/dbraw/zinc/09/27/30/552092730.db2.gz ZVNZQGWVAMIVPW-JTQLQIEISA-N -1 3 505.452 6.142 50 30 KKEAHM Cc1ccc(N2C(=O)[C@]([N-]S(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C ZINC000002396939 552110452 /nfs/dbraw/zinc/11/04/52/552110452.db2.gz JSJIMCUCGVGADR-DEOSSOPVSA-N -1 3 540.991 5.226 50 30 KKEAHM COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002772118 552185334 /nfs/dbraw/zinc/18/53/34/552185334.db2.gz JGEPFAQMWNWLRQ-VOIUYBSRSA-N -1 3 532.420 5.259 50 30 KKEAHM [O-]c1ccccc1Oc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccccc3O)c(F)c2F)c(F)c1F ZINC000003015396 552260870 /nfs/dbraw/zinc/26/08/70/552260870.db2.gz BFTIIWNDUAJKAJ-UHFFFAOYSA-N -1 3 514.324 7.462 50 30 KKEAHM C=CCN(c1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)[N-]c2c(F)cc(F)cc2Br)c1 ZINC000003024085 552265152 /nfs/dbraw/zinc/26/51/52/552265152.db2.gz YXTOQIYKVSNFFE-UHFFFAOYSA-N -1 3 525.346 5.500 50 30 KKEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cc4nc(-c5ccc(Cl)c(Cl)c5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000003038202 552272299 /nfs/dbraw/zinc/27/22/99/552272299.db2.gz DFAFRBUHSCIIAE-LLVKDONJSA-N -1 3 550.393 7.032 50 30 KKEAHM CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(/N=C/c3cc(Cl)ccc3[O-])cc2s1 ZINC000003097167 552287405 /nfs/dbraw/zinc/28/74/05/552287405.db2.gz FQCYEYPLWCUWPZ-CCVNUDIWSA-N -1 3 510.084 7.262 50 30 KKEAHM N#Cc1c2c(sc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c3cc(Cl)ccc3Cl)c1)CCC2 ZINC000003299182 552345180 /nfs/dbraw/zinc/34/51/80/552345180.db2.gz JIQNWKKSSNBTOP-UHFFFAOYSA-N -1 3 526.854 6.122 50 30 KKEAHM COC(=O)[C@]([N-]c1cccc(C(F)(F)F)c1)(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F ZINC000003619704 552393189 /nfs/dbraw/zinc/39/31/89/552393189.db2.gz XAALKDJGTUUBOG-INIZCTEOSA-N -1 3 519.320 5.269 50 30 KKEAHM CC1(C)CC2=C(C(=O)C1)[C@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2c1cccc(Cl)c1 ZINC000003626613 552395619 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/nfs/dbraw/zinc/49/96/15/552499615.db2.gz RSFDOCJTSCUAEZ-XMMPIXPASA-N -1 3 546.645 6.018 50 30 KKEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 ZINC000006094800 552534214 /nfs/dbraw/zinc/53/42/14/552534214.db2.gz AEKWZCPVNPQJTR-AREMUKBSSA-N -1 3 520.614 5.459 50 30 KKEAHM O=C1[N-]/C(=N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S[C@H]1Cc1cc(Cl)ccc1Cl ZINC000006142424 552543529 /nfs/dbraw/zinc/54/35/29/552543529.db2.gz QRRWGRPMSKYHMA-DXDFFPPDSA-N -1 3 512.340 6.436 50 30 KKEAHM [O-]c1ccc(I)cc1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000006473796 552591987 /nfs/dbraw/zinc/59/19/87/552591987.db2.gz OBFZVCLVLCAHAG-ZVHZXABRSA-N -1 3 523.338 5.115 50 30 KKEAHM CCn1c2ccccc2nc1[N-]C(=O)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000008427035 553019370 /nfs/dbraw/zinc/01/93/70/553019370.db2.gz NLEKAYFMLSKJDY-AAEUAGOBSA-N -1 3 639.262 6.867 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(Br)c2)cc1C ZINC000008441050 553039203 /nfs/dbraw/zinc/03/92/03/553039203.db2.gz OPTCLZWHRPTWDW-HSZRJFAPSA-N -1 3 549.446 6.467 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2)c1 ZINC000008739818 553131620 /nfs/dbraw/zinc/13/16/20/553131620.db2.gz HULAUPMTUWZNSS-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2)c1 ZINC000008739818 553131623 /nfs/dbraw/zinc/13/16/23/553131623.db2.gz HULAUPMTUWZNSS-XMMPIXPASA-N -1 3 500.576 5.713 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008740274 553132143 /nfs/dbraw/zinc/13/21/43/553132143.db2.gz ZAXFZEJSQQUCBL-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000008740707 553132451 /nfs/dbraw/zinc/13/24/51/553132451.db2.gz JMUVNZQYDRPQIU-DEOSSOPVSA-N -1 3 500.576 5.659 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000008743353 553133483 /nfs/dbraw/zinc/13/34/83/553133483.db2.gz IDGOCQGLQQYRSG-HSZRJFAPSA-N -1 3 500.576 5.659 50 30 KKEAHM COc1ccc(Nc2nc(N=NC(C)c3ccc([N+](=O)[O-])cc3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872703 553173776 /nfs/dbraw/zinc/17/37/76/553173776.db2.gz GMBKSGWSEZSYGE-FJEPWZHXSA-N -1 3 515.490 5.020 50 30 KKEAHM C(=NN=c1nc(NN=Cc2cccc(OCc3ccccc3)c2)nc(N(c2ccccc2)c2ccccc2)[n-]1)c1cccc(OCc2ccccc2)c1 ZINC000008872761 553174094 /nfs/dbraw/zinc/17/40/94/553174094.db2.gz HYRNWYYSOKLOSB-DNBAPOOWSA-N -1 3 696.815 9.391 50 30 KKEAHM COc1ccc(Nc2nc(N=NCc3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872903 553174323 /nfs/dbraw/zinc/17/43/23/553174323.db2.gz BILFIDLUFGBHDD-NTFVMDSBSA-N -1 3 567.522 5.890 50 30 KKEAHM Cc1ccc(Nc2nc(N=NCc3cccc(Br)c3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872871 553174357 /nfs/dbraw/zinc/17/43/57/553174357.db2.gz NOUGTZKVQNNXQD-VULFUBBASA-N -1 3 533.390 6.092 50 30 KKEAHM COc1cc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(Nc3ccccc3)n2)cc(Br)c1O ZINC000008872915 553174368 /nfs/dbraw/zinc/17/43/68/553174368.db2.gz OZLJELJBXORSPA-DHRITJCHSA-N -1 3 551.361 5.190 50 30 KKEAHM O=C([N-]c1nc(-c2ccc(F)cc2)cn1/N=C/c1ccc(Cl)cc1Cl)Nc1ccc(F)cc1F ZINC000008873002 553174615 /nfs/dbraw/zinc/17/46/15/553174615.db2.gz WEZFHKPOUDZPSJ-VPUKRXIYSA-N -1 3 504.299 6.800 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000008894022 553177183 /nfs/dbraw/zinc/17/71/83/553177183.db2.gz SREDVBSOOZCYOI-HSZRJFAPSA-N -1 3 515.547 5.613 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008894478 553177548 /nfs/dbraw/zinc/17/75/48/553177548.db2.gz DGVOERJKLHHEIH-AREMUKBSSA-N -1 3 510.659 7.248 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008894478 553177549 /nfs/dbraw/zinc/17/75/49/553177549.db2.gz DGVOERJKLHHEIH-AREMUKBSSA-N -1 3 510.659 7.248 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000008896534 553178808 /nfs/dbraw/zinc/17/88/08/553178808.db2.gz IRPBKNOLTRJWQR-QHCPKHFHSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1cccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000008896534 553178812 /nfs/dbraw/zinc/17/88/12/553178812.db2.gz IRPBKNOLTRJWQR-QHCPKHFHSA-N -1 3 500.576 5.713 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000008921513 553189752 /nfs/dbraw/zinc/18/97/52/553189752.db2.gz FIHNUAXSLKSOLA-HSZRJFAPSA-N -1 3 516.575 5.495 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cc(OC)ccc2OC)c1 ZINC000008996660 553197499 /nfs/dbraw/zinc/19/74/99/553197499.db2.gz CJVKOFGOSGUZRM-XMMPIXPASA-N -1 3 516.575 5.413 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OC ZINC000009007522 553198084 /nfs/dbraw/zinc/19/80/84/553198084.db2.gz ODKSXVSPCKEJCS-DEOSSOPVSA-N -1 3 516.575 5.495 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009008554 553199011 /nfs/dbraw/zinc/19/90/11/553199011.db2.gz OHRCOWDETXBVIP-DEOSSOPVSA-N -1 3 502.567 6.350 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000009044581 553203239 /nfs/dbraw/zinc/20/32/39/553203239.db2.gz LBJWOQXZOYMTNO-DEOSSOPVSA-N -1 3 518.566 5.852 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009045881 553203533 /nfs/dbraw/zinc/20/35/33/553203533.db2.gz OXQMLXXWPYDWRM-DEOSSOPVSA-N -1 3 517.050 7.339 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009046182 553203729 /nfs/dbraw/zinc/20/37/29/553203729.db2.gz TXLLBMNJJKSNRJ-DEOSSOPVSA-N -1 3 519.022 6.748 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009046211 553203841 /nfs/dbraw/zinc/20/38/41/553203841.db2.gz KQDRJNTXSZRWEA-DEOSSOPVSA-N -1 3 502.567 6.234 50 30 KKEAHM O=C(Nc1ccc(F)cc1)c1cc([N+](=O)[O-])c([N-]c2ccccc2/N=C/c2ccccc2O)c([N+](=O)[O-])c1 ZINC000009046580 553204009 /nfs/dbraw/zinc/20/40/09/553204009.db2.gz NVDRKYDYBMFRRU-RWPZCVJISA-N -1 3 515.457 6.094 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000009123675 553212336 /nfs/dbraw/zinc/21/23/36/553212336.db2.gz LPPPZGCWDDFXRU-RUZDIDTESA-N -1 3 514.622 7.133 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000009123675 553212339 /nfs/dbraw/zinc/21/23/39/553212339.db2.gz LPPPZGCWDDFXRU-RUZDIDTESA-N -1 3 514.622 7.133 50 30 KKEAHM CC(C)CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000009124624 553213075 /nfs/dbraw/zinc/21/30/75/553213075.db2.gz IYVQHWRGNQWVKH-MZNJEOGPSA-N -1 3 504.608 5.674 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000009271031 553230408 /nfs/dbraw/zinc/23/04/08/553230408.db2.gz CGXPQZSFJASLLF-DEOSSOPVSA-N -1 3 516.575 5.413 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000009280230 553233110 /nfs/dbraw/zinc/23/31/10/553233110.db2.gz JOWFCEZEDLFOLF-VWLOTQADSA-N -1 3 517.050 7.473 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000009301867 553236146 /nfs/dbraw/zinc/23/61/46/553236146.db2.gz VRGDQEYRBDUDDF-XMMPIXPASA-N -1 3 500.576 5.795 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009308713 553237697 /nfs/dbraw/zinc/23/76/97/553237697.db2.gz FFLWWJSHRIQDMK-QLXKLKPCSA-N -1 3 510.615 6.273 50 30 KKEAHM CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009308713 553237699 /nfs/dbraw/zinc/23/76/99/553237699.db2.gz FFLWWJSHRIQDMK-QLXKLKPCSA-N -1 3 510.615 6.273 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009329406 553242488 /nfs/dbraw/zinc/24/24/88/553242488.db2.gz HBPRYKZHZFHSIL-DNOBIOAJSA-N -1 3 524.642 6.834 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009329406 553242491 /nfs/dbraw/zinc/24/24/91/553242491.db2.gz HBPRYKZHZFHSIL-DNOBIOAJSA-N -1 3 524.642 6.834 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009334004 553243056 /nfs/dbraw/zinc/24/30/56/553243056.db2.gz DEGPPSAZUPETCF-HSZRJFAPSA-N -1 3 518.660 6.837 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000009356589 553246580 /nfs/dbraw/zinc/24/65/80/553246580.db2.gz GKIQEMGNPCDLAW-IVCQMTBJSA-N -1 3 512.587 5.725 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000009356589 553246581 /nfs/dbraw/zinc/24/65/81/553246581.db2.gz GKIQEMGNPCDLAW-IVCQMTBJSA-N -1 3 512.587 5.725 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3F)sc2c1 ZINC000009357586 553247003 /nfs/dbraw/zinc/24/70/03/553247003.db2.gz NABRQUAGHFVATO-OYLFLEFRSA-N -1 3 500.551 5.850 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccccc2OC)cc1 ZINC000009359348 553247949 /nfs/dbraw/zinc/24/79/49/553247949.db2.gz VBNFHPOCQLGNLN-VWLOTQADSA-N -1 3 514.603 6.049 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000009360115 553248219 /nfs/dbraw/zinc/24/82/19/553248219.db2.gz LXKXCRQYJLHYDN-LMKMVOKYSA-N -1 3 514.578 6.159 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000009360595 553248431 /nfs/dbraw/zinc/24/84/31/553248431.db2.gz DHHOLAKJHAMZFD-PUAOIOHZSA-N -1 3 514.578 6.159 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccs3)sc2c1 ZINC000009412477 553257592 /nfs/dbraw/zinc/25/75/92/553257592.db2.gz ZHAVJIRSPJDGBY-LFVRLGFBSA-N -1 3 518.616 5.863 50 30 KKEAHM Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccc(C(C)C)cc3)cc2)c1 ZINC000009446225 553265535 /nfs/dbraw/zinc/26/55/35/553265535.db2.gz LEJSYYCGIBGAPM-HHHXNRCGSA-N -1 3 524.642 6.937 50 30 KKEAHM CCOc1cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(OCC)c1OCC ZINC000010039371 553326447 /nfs/dbraw/zinc/32/64/47/553326447.db2.gz VWTRDDPISLLWKP-KRWDZBQOSA-N -1 3 529.728 6.094 50 30 KKEAHM COc1cc(Br)cc(/C=N/C[C@]2(O)CC[C@@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]32C)c1[O-] ZINC000012661689 553412432 /nfs/dbraw/zinc/41/24/32/553412432.db2.gz TVDJZFBATLLPAM-KUZBATBISA-N -1 3 518.536 6.746 50 30 biogenic KKEAHM Cc1ccc(Cn2cc(/C=N/OCc3ccc(Cl)cc3Cl)c([O-])c(Cc3ccc(F)cc3)c2=O)cc1 ZINC000012954830 553429389 /nfs/dbraw/zinc/42/93/89/553429389.db2.gz CUAMGGFYWUQDNA-HIWRWHBISA-N -1 3 525.407 6.498 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2OC)c1 ZINC000013549535 553470186 /nfs/dbraw/zinc/47/01/86/553470186.db2.gz VWMAPWYAQCYEQC-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2OC)c1 ZINC000013549535 553470188 /nfs/dbraw/zinc/47/01/88/553470188.db2.gz VWMAPWYAQCYEQC-DEOSSOPVSA-N -1 3 500.576 5.713 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC(C)C)cc2)c1 ZINC000013553011 553470855 /nfs/dbraw/zinc/47/08/55/553470855.db2.gz YUWQSIFLCDEXMZ-RUZDIDTESA-N -1 3 514.603 6.183 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000013570837 553473867 /nfs/dbraw/zinc/47/38/67/553473867.db2.gz GPQKBGHVUVIGRS-RUZDIDTESA-N -1 3 514.603 6.049 50 30 KKEAHM COc1cc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(C)c(C)c3)n2)ccc1O ZINC000015134995 553528260 /nfs/dbraw/zinc/52/82/60/553528260.db2.gz NJBLNVJVIPCFNP-VULFUBBASA-N -1 3 500.519 5.044 50 30 KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)N2c3ccccc3Sc3ccccc32)Nc2cccc([N+](=O)[O-])c2)n1 ZINC000017160059 553589300 /nfs/dbraw/zinc/58/93/00/553589300.db2.gz SQOLEEWNZSMGAF-UHFFFAOYSA-N -1 3 511.567 6.305 50 30 KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)N2c3ccccc3Sc3ccccc32)Nc2ccc(Cl)cc2)n1 ZINC000018097303 553604052 /nfs/dbraw/zinc/60/40/52/553604052.db2.gz CXOAGINAQALNFU-UHFFFAOYSA-N -1 3 501.015 7.050 50 30 KKEAHM O=C(C(c1ccccc1)c1ccccc1)N([O-])[C@H]1CCCC[C@@H]1N(O)C(=O)C(c1ccccc1)c1ccccc1 ZINC000072099480 553640054 /nfs/dbraw/zinc/64/00/54/553640054.db2.gz FSKBHXVAXWHEQT-KYJUHHDHSA-N -1 3 534.656 6.397 50 30 KKEAHM O=C(C(c1ccccc1)c1ccccc1)N([O-])[C@@H]1CCCC[C@H]1N(O)C(=O)C(c1ccccc1)c1ccccc1 ZINC000072099479 553640102 /nfs/dbraw/zinc/64/01/02/553640102.db2.gz FSKBHXVAXWHEQT-LOYHVIPDSA-N -1 3 534.656 6.397 50 30 KKEAHM COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000097939766 553761058 /nfs/dbraw/zinc/76/10/58/553761058.db2.gz FZIJOJCAIICSRZ-DNOBIOAJSA-N -1 3 600.506 5.502 50 30 KKEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccc(C)cc2)[C@H]3c2cc(Cl)c([O-])c(OC)c2)cc1OC ZINC000097939873 553762168 /nfs/dbraw/zinc/76/21/68/553762168.db2.gz JYBMJDQRLZYXQR-PRAQEBQASA-N -1 3 589.088 6.380 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000097952388 553815460 /nfs/dbraw/zinc/81/54/60/553815460.db2.gz GLJVJXUPOQAIMJ-XMMPIXPASA-N -1 3 529.574 5.921 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000097952584 553817121 /nfs/dbraw/zinc/81/71/21/553817121.db2.gz ZKYZBEVBMMREFX-HHHXNRCGSA-N -1 3 540.685 7.338 50 30 KKEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000097952584 553817124 /nfs/dbraw/zinc/81/71/24/553817124.db2.gz ZKYZBEVBMMREFX-HHHXNRCGSA-N -1 3 540.685 7.338 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097952671 553817792 /nfs/dbraw/zinc/81/77/92/553817792.db2.gz RJWBYECVXCQESF-AREMUKBSSA-N -1 3 526.614 6.030 50 30 KKEAHM CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097952671 553817796 /nfs/dbraw/zinc/81/77/96/553817796.db2.gz RJWBYECVXCQESF-AREMUKBSSA-N -1 3 526.614 6.030 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097952961 553818145 /nfs/dbraw/zinc/81/81/45/553818145.db2.gz QKNUXFNPFNQCCM-AREMUKBSSA-N -1 3 542.613 5.866 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3sc(-c4ccccc4)nc3C)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000027021718 553824336 /nfs/dbraw/zinc/82/43/36/553824336.db2.gz KXOOWKBLBSCGDB-HXUWFJFHSA-N -1 3 502.621 5.624 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000097955049 553828023 /nfs/dbraw/zinc/82/80/23/553828023.db2.gz MEOFQBLSASCEKX-HMILPKGGSA-N -1 3 538.669 7.143 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000097955049 553828026 /nfs/dbraw/zinc/82/80/26/553828026.db2.gz MEOFQBLSASCEKX-HMILPKGGSA-N -1 3 538.669 7.143 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000097955111 553828703 /nfs/dbraw/zinc/82/87/03/553828703.db2.gz CXPUNQIOJNZZPD-WHLCRQNOSA-N -1 3 552.696 7.317 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000097955111 553828705 /nfs/dbraw/zinc/82/87/05/553828705.db2.gz CXPUNQIOJNZZPD-WHLCRQNOSA-N -1 3 552.696 7.317 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1 ZINC000097955233 553830216 /nfs/dbraw/zinc/83/02/16/553830216.db2.gz REEXOHVOGRQKHE-PPGPUPIYSA-N -1 3 648.737 7.389 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)sc2c1 ZINC000097955630 553831996 /nfs/dbraw/zinc/83/19/96/553831996.db2.gz ATCIFEOOTWDWKI-QJWGWKRISA-N -1 3 604.684 6.990 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097955662 553832459 /nfs/dbraw/zinc/83/24/59/553832459.db2.gz MNDYHPRRHDTCDQ-IVCQMTBJSA-N -1 3 540.597 5.498 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000097955700 553832824 /nfs/dbraw/zinc/83/28/24/553832824.db2.gz UYOVYQNSPYFGNZ-IVCQMTBJSA-N -1 3 531.033 6.673 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000097955690 553832911 /nfs/dbraw/zinc/83/29/11/553832911.db2.gz LBSUXIAXGXSGIQ-ODCWNRFASA-N -1 3 531.033 6.618 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000097955720 553833162 /nfs/dbraw/zinc/83/31/62/553833162.db2.gz CUFKJRYYJSMKSC-CLYVBNDRSA-N -1 3 540.641 6.500 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097955737 553833544 /nfs/dbraw/zinc/83/35/44/553833544.db2.gz VLSDSOWSMUFISA-OLILMLBXSA-N -1 3 568.695 7.198 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000097955747 553833608 /nfs/dbraw/zinc/83/36/08/553833608.db2.gz VCIJWGKXDIGZOC-LMKMVOKYSA-N -1 3 541.585 5.928 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097955876 553834897 /nfs/dbraw/zinc/83/48/97/553834897.db2.gz HFXHBJCRGQIUGD-DXPJPUQTSA-N -1 3 542.613 5.810 50 30 KKEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)c1[O-] ZINC000097957961 553849839 /nfs/dbraw/zinc/84/98/39/553849839.db2.gz OZEHOHWKNRFWDM-RPPGKUMJSA-N -1 3 545.231 6.551 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097967316 553916743 /nfs/dbraw/zinc/91/67/43/553916743.db2.gz CHMVSBHKVCKRGA-ROTAYESASA-N -1 3 612.748 7.597 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097967365 553917521 /nfs/dbraw/zinc/91/75/21/553917521.db2.gz OLYIFRFKODBTJX-YRVHBCJASA-N -1 3 600.693 6.599 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000097967437 553918438 /nfs/dbraw/zinc/91/84/38/553918438.db2.gz MDEUDPYMMFEUJI-ADXZGYQBSA-N -1 3 582.678 6.675 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967475 553918861 /nfs/dbraw/zinc/91/88/61/553918861.db2.gz BHDWKOZIZODLID-WHLCRQNOSA-N -1 3 552.652 6.584 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097967475 553918862 /nfs/dbraw/zinc/91/88/62/553918862.db2.gz BHDWKOZIZODLID-WHLCRQNOSA-N -1 3 552.652 6.584 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000097967514 553919425 /nfs/dbraw/zinc/91/94/25/553919425.db2.gz ZERQKSOSMFROFS-KWMCUTETSA-N -1 3 570.667 6.590 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097967488 553919475 /nfs/dbraw/zinc/91/94/75/553919475.db2.gz TWOHJPNVIDZPPN-ADSBAMQRSA-N -1 3 614.720 6.989 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097967489 553919529 /nfs/dbraw/zinc/91/95/29/553919529.db2.gz TWOHJPNVIDZPPN-HZAQMHFWSA-N -1 3 614.720 6.989 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097967661 553921322 /nfs/dbraw/zinc/92/13/22/553921322.db2.gz XWMIYMVNVLGIBN-JMQGSBJISA-N -1 3 570.667 6.590 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000097967662 553921418 /nfs/dbraw/zinc/92/14/18/553921418.db2.gz XWMIYMVNVLGIBN-KWMCUTETSA-N -1 3 570.667 6.590 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000097968345 553930720 /nfs/dbraw/zinc/93/07/20/553930720.db2.gz QMZDGQSIGVMSPD-CRYYWNKWSA-N -1 3 554.624 5.976 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097969205 553937765 /nfs/dbraw/zinc/93/77/65/553937765.db2.gz ZWQVZTWMCZGSOH-GEFUHLBYSA-N -1 3 628.747 7.379 50 30 KKEAHM CCCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000097969204 553937873 /nfs/dbraw/zinc/93/78/73/553937873.db2.gz ZWQVZTWMCZGSOH-PKHCJMHPSA-N -1 3 628.747 7.379 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000097969253 553938690 /nfs/dbraw/zinc/93/86/90/553938690.db2.gz MPICMOCLCBGXDP-KWMCUTETSA-N -1 3 570.667 6.590 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000097969346 553940088 /nfs/dbraw/zinc/94/00/88/553940088.db2.gz DNFMFETXZLXHDJ-GDJIYFAZSA-N -1 3 554.668 6.808 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097969583 553942606 /nfs/dbraw/zinc/94/26/06/553942606.db2.gz AGOLMAVKNGWXDL-HHHXNRCGSA-N -1 3 556.640 6.338 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097969584 553942678 /nfs/dbraw/zinc/94/26/78/553942678.db2.gz AGOLMAVKNGWXDL-MHZLTWQESA-N -1 3 556.640 6.338 50 30 KKEAHM CCCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000097969629 553942940 /nfs/dbraw/zinc/94/29/40/553942940.db2.gz VNOLUFFCOHFMTP-WRONEBCDSA-N -1 3 568.695 7.280 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969656 553943530 /nfs/dbraw/zinc/94/35/30/553943530.db2.gz PFNATTCVDSWBML-PRAQEBQASA-N -1 3 596.705 6.983 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969655 553943536 /nfs/dbraw/zinc/94/35/36/553943536.db2.gz PFNATTCVDSWBML-WRGVRERRSA-N -1 3 596.705 6.983 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000097969767 553944626 /nfs/dbraw/zinc/94/46/26/553944626.db2.gz OLPMHUOXIYCYMM-WWOZWPLTSA-N -1 3 590.657 7.204 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCc1ccccc1 ZINC000097969785 553945044 /nfs/dbraw/zinc/94/50/44/553945044.db2.gz QBRQTJXJXWANIU-HUBRWUETSA-N -1 3 646.765 7.997 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000097969813 553945454 /nfs/dbraw/zinc/94/54/54/553945454.db2.gz XOHKPPDYFSDTPN-WENCNXQZSA-N -1 3 598.721 7.207 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970100 553949630 /nfs/dbraw/zinc/94/96/30/553949630.db2.gz FVHNFIAVIYRGIR-PMERELPUSA-N -1 3 614.720 7.045 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097970171 553950509 /nfs/dbraw/zinc/95/05/09/553950509.db2.gz ZOUKDWXFTLEJEM-WRONEBCDSA-N -1 3 568.695 7.198 50 30 KKEAHM CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000097970171 553950512 /nfs/dbraw/zinc/95/05/12/553950512.db2.gz ZOUKDWXFTLEJEM-WRONEBCDSA-N -1 3 568.695 7.198 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000097970268 553951534 /nfs/dbraw/zinc/95/15/34/553951534.db2.gz SWPMDHAPUGPLSN-KCEHZKJRSA-N -1 3 626.775 7.843 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097970342 553952909 /nfs/dbraw/zinc/95/29/09/553952909.db2.gz YGFVAOPRVQZHCY-SOKVYYICSA-N -1 3 554.668 6.709 50 30 KKEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000097970342 553952911 /nfs/dbraw/zinc/95/29/11/553952911.db2.gz YGFVAOPRVQZHCY-SOKVYYICSA-N -1 3 554.668 6.709 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000097970559 553956034 /nfs/dbraw/zinc/95/60/34/553956034.db2.gz IYRVJJSGINNTQC-KEEVHDRGSA-N -1 3 598.721 7.145 50 30 KKEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC ZINC000097970578 553956062 /nfs/dbraw/zinc/95/60/62/553956062.db2.gz QULRYCOPLJCSQP-ADSBAMQRSA-N -1 3 612.704 6.765 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000097970657 553957207 /nfs/dbraw/zinc/95/72/07/553957207.db2.gz ZGJSBRDOXJCQBQ-MUUNZHRXSA-N -1 3 610.732 7.206 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccc(Oc4ccccc4)c3)nc2c(C)c1 ZINC000097970753 553958270 /nfs/dbraw/zinc/95/82/70/553958270.db2.gz WFUINECHQVUGTF-SSEXGKCCSA-N -1 3 590.657 7.260 50 30 KKEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccccc2Sc2ccccc2)n1 ZINC000097970902 553959246 /nfs/dbraw/zinc/95/92/46/553959246.db2.gz JNOGXSPECKBLIQ-UHFFFAOYSA-N -1 3 537.476 7.664 50 30 KKEAHM C=CCc1cccc([C@H]2Nc3ccc(I)cc3C(=O)N2[N-]C(=O)c2ccccc2I)c1O ZINC000098043767 554128591 /nfs/dbraw/zinc/12/85/91/554128591.db2.gz ISIBFXMHQPOLQW-QFIPXVFZSA-N -1 3 651.242 5.241 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3cc4c(c(C)c3)O[C@H](C)C4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000098048021 554158843 /nfs/dbraw/zinc/15/88/43/554158843.db2.gz PZIYUYFIQCJPPT-KCEHZKJRSA-N -1 3 632.738 7.607 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3cc4c(c(C)c3)O[C@H](C)C4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000098048020 554158926 /nfs/dbraw/zinc/15/89/26/554158926.db2.gz PZIYUYFIQCJPPT-APYJYERMSA-N -1 3 632.738 7.607 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3cc4c(c(C)c3)O[C@@H](C)C4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000098048018 554158940 /nfs/dbraw/zinc/15/89/40/554158940.db2.gz PZIYUYFIQCJPPT-GHRAFVERSA-N -1 3 632.738 7.607 50 30 KKEAHM COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1[O-] ZINC000098050150 554172609 /nfs/dbraw/zinc/17/26/09/554172609.db2.gz GWZIUTNHKDLYIB-SONOPUAISA-N -1 3 526.430 7.384 50 30 KKEAHM COc1ccc(Nc2nc(N=NC=C(Br)Cc3ccccc3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000100028062 554183828 /nfs/dbraw/zinc/18/38/28/554183828.db2.gz DYMSKIOQUSMFDE-WCMHEWFTSA-N -1 3 561.400 6.109 50 30 KKEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(I)cc3)nc(Nc3ccccc3)n2)cc1 ZINC000100027946 554183833 /nfs/dbraw/zinc/18/38/33/554183833.db2.gz HAAMTGDFVYSXBN-ZVHZXABRSA-N -1 3 552.336 5.318 50 30 KKEAHM O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1)c1ccc(/N=C/c2ccccc2Cl)cc1 ZINC000100036657 554190892 /nfs/dbraw/zinc/19/08/92/554190892.db2.gz GSVUUONAODQBGZ-RKMZGRCJSA-N -1 3 553.865 7.142 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100077314 554205200 /nfs/dbraw/zinc/20/52/00/554205200.db2.gz OSHRVAZBLVYRAC-VOIUYBSRSA-N -1 3 560.872 6.130 50 30 KKEAHM N=C(Nc1nc2ccc(Cl)cc2c(-c2ccccc2)n1)N[C@H](C=C([O-])c1cccs1)C(F)(F)F ZINC000100121456 554224333 /nfs/dbraw/zinc/22/43/33/554224333.db2.gz BBLSPIXQLOCFLV-LYPXWFNGSA-N -1 3 503.937 6.268 50 30 KKEAHM COP(=O)(OC)[C@H]([N-]S(=O)(=O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100301183 554291449 /nfs/dbraw/zinc/29/14/49/554291449.db2.gz VTCTWFQCPOCTDX-JTQLQIEISA-N -1 3 579.296 5.219 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000053292147 554332261 /nfs/dbraw/zinc/33/22/61/554332261.db2.gz YFNVHVSNWPDBPD-QMTYFTJSSA-N -1 3 542.613 5.810 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000053306030 554333060 /nfs/dbraw/zinc/33/30/60/554333060.db2.gz QIMMJAOIZXJRKR-VWLOTQADSA-N -1 3 574.611 5.185 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000053307813 554335573 /nfs/dbraw/zinc/33/55/73/554335573.db2.gz KFAIGFFZNBGVAY-VWLOTQADSA-N -1 3 530.621 6.915 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000053335407 554340927 /nfs/dbraw/zinc/34/09/27/554340927.db2.gz SGPLLRQOKWLXMN-CRYYWNKWSA-N -1 3 554.624 5.976 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000053336756 554341736 /nfs/dbraw/zinc/34/17/36/554341736.db2.gz HLWCUSDINRGWJD-GYCJOSAFSA-N -1 3 546.645 5.858 50 30 KKEAHM CCCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000053337400 554342170 /nfs/dbraw/zinc/34/21/70/554342170.db2.gz DDSJNLIMSLPMBL-GDLZYMKVSA-N -1 3 584.694 7.036 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000053338905 554343163 /nfs/dbraw/zinc/34/31/63/554343163.db2.gz VKWFMAPDLQTJQC-VWLOTQADSA-N -1 3 556.596 5.254 50 30 KKEAHM O=C(Nc1ccc(Cl)cc1)C(N=Nc1ccc(Cl)c(Cl)c1)=N[N-]c1ccc(Cl)c(Cl)c1 ZINC000100401089 554372635 /nfs/dbraw/zinc/37/26/35/554372635.db2.gz AUDGLMMVURLJQL-NLXGBKLWSA-N -1 3 515.615 8.102 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Br)cc1 ZINC000100455028 554396127 /nfs/dbraw/zinc/39/61/27/554396127.db2.gz LTQHEFZECDKIKK-PZVJUEDKSA-N -1 3 528.324 6.650 50 30 KKEAHM O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Br)cc2)C1=C([O-])C=Cc1ccccc1 ZINC000100455028 554396132 /nfs/dbraw/zinc/39/61/32/554396132.db2.gz LTQHEFZECDKIKK-PZVJUEDKSA-N -1 3 528.324 6.650 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100557465 554416818 /nfs/dbraw/zinc/41/68/18/554416818.db2.gz FMTVNPGDULBHRC-QYBDOPJKSA-N -1 3 620.993 6.865 50 30 KKEAHM CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000100558657 554417243 /nfs/dbraw/zinc/41/72/43/554417243.db2.gz ALSOYSLRAPHJEF-AXUAAXHCSA-N -1 3 574.899 6.520 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Cl)c1[O-] ZINC000100559894 554417826 /nfs/dbraw/zinc/41/78/26/554417826.db2.gz BBFZLKMXJVFFLI-VKGTZQKMSA-N -1 3 570.513 7.335 50 30 KKEAHM COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100573412 554422538 /nfs/dbraw/zinc/42/25/38/554422538.db2.gz PAYVBYUVHZEZCN-XRHLQHRESA-N -1 3 600.937 7.054 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000100576023 554423350 /nfs/dbraw/zinc/42/33/50/554423350.db2.gz IAZBIUXATMFCNK-MMTVBGGISA-N -1 3 536.068 6.682 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000100575995 554423363 /nfs/dbraw/zinc/42/33/63/554423363.db2.gz XAVFYYQPVQSXFY-XRHLQHRESA-N -1 3 600.937 7.054 50 30 KKEAHM CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000059696280 554425281 /nfs/dbraw/zinc/42/52/81/554425281.db2.gz NECKDIUOBMCBCN-ZCWUUALQSA-N -1 3 540.454 5.867 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000100583199 554425453 /nfs/dbraw/zinc/42/54/53/554425453.db2.gz NBGFRSMHANGMDW-JPZYQRIQSA-N -1 3 604.099 6.437 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(Br)c1[O-] ZINC000059706312 554426009 /nfs/dbraw/zinc/42/60/09/554426009.db2.gz NQNFBJVDSBFERH-VKGTZQKMSA-N -1 3 614.964 7.444 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100587971 554427057 /nfs/dbraw/zinc/42/70/57/554427057.db2.gz LVHHEKUPNJQJQM-ADXZGYQBSA-N -1 3 626.544 6.418 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100587976 554427081 /nfs/dbraw/zinc/42/70/81/554427081.db2.gz LVHHEKUPNJQJQM-SONOPUAISA-N -1 3 626.544 6.418 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000100588023 554427459 /nfs/dbraw/zinc/42/74/59/554427459.db2.gz DSRPAMMUSFLZJP-MYUZEXMDSA-N -1 3 600.506 5.884 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC(C)C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000100675289 554443321 /nfs/dbraw/zinc/44/33/21/554443321.db2.gz PYGAFUIUNISNHN-HHHXNRCGSA-N -1 3 604.769 7.524 50 30 KKEAHM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000100845981 554491198 /nfs/dbraw/zinc/49/11/98/554491198.db2.gz UYGOYFKNKMZJSH-JWGURIENSA-N -1 3 513.641 5.880 50 30 KKEAHM CCOc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)c1 ZINC000100866298 554497134 /nfs/dbraw/zinc/49/71/34/554497134.db2.gz KKHWFDPCXBCKEQ-WJOKGBTCSA-N -1 3 606.700 7.374 50 30 KKEAHM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)cc1 ZINC000100921204 554521353 /nfs/dbraw/zinc/52/13/53/554521353.db2.gz NAJNKAPVSBLOPN-XLNRJJMWSA-N -1 3 547.540 6.735 50 30 KKEAHM CN(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000101069832 554574292 /nfs/dbraw/zinc/57/42/92/554574292.db2.gz NGSANCGIXHQCSV-MOBKVPTQSA-N -1 3 511.803 5.795 50 30 KKEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000101204549 554674583 /nfs/dbraw/zinc/67/45/83/554674583.db2.gz RDRDQDBHKRTBIC-MYUZEXMDSA-N -1 3 616.505 5.122 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000101204709 554674727 /nfs/dbraw/zinc/67/47/27/554674727.db2.gz FPQGSJRLDYYUCE-XRHLQHRESA-N -1 3 616.505 5.122 50 30 KKEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000101277776 554704180 /nfs/dbraw/zinc/70/41/80/554704180.db2.gz CPNBFJRSCRWHMF-MOBKVPTQSA-N -1 3 518.591 5.046 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000101293832 554710376 /nfs/dbraw/zinc/71/03/76/554710376.db2.gz IBIVLBGPLXQDSM-RXDXAXPSSA-N -1 3 540.641 6.421 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000101293832 554710379 /nfs/dbraw/zinc/71/03/79/554710379.db2.gz IBIVLBGPLXQDSM-RXDXAXPSSA-N -1 3 540.641 6.421 50 30 KKEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000101294259 554710858 /nfs/dbraw/zinc/71/08/58/554710858.db2.gz DQQNPDMITVQYGI-LLAWDOGUSA-N -1 3 554.624 5.819 50 30 KKEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000101313714 554722179 /nfs/dbraw/zinc/72/21/79/554722179.db2.gz ZVSOOXGVXUUVFR-JVJOXMINSA-N -1 3 538.625 6.119 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000101313754 554722202 /nfs/dbraw/zinc/72/22/02/554722202.db2.gz DKLQAMORAQPBON-LLAWDOGUSA-N -1 3 554.624 5.819 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000101313899 554722488 /nfs/dbraw/zinc/72/24/88/554722488.db2.gz DWWUSAYEPIEKOY-RXDXAXPSSA-N -1 3 554.624 5.875 50 30 KKEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000101316538 554723550 /nfs/dbraw/zinc/72/35/50/554723550.db2.gz UWQIMHXEIRGFHI-CJJGVWJISA-N -1 3 542.613 5.813 50 30 KKEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2ccc(Br)cc2)cc1OC ZINC000102052600 554872005 /nfs/dbraw/zinc/87/20/05/554872005.db2.gz NPMBVPAHDNCUHF-SIBVEZHUSA-N -1 3 572.459 5.904 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000102076512 554874632 /nfs/dbraw/zinc/87/46/32/554874632.db2.gz YAAOEFCXRQSSJY-SMLVDECESA-N -1 3 582.722 7.288 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccc(OCCC(C)C)c3)nc2c(C)c1 ZINC000102076512 554874635 /nfs/dbraw/zinc/87/46/35/554874635.db2.gz YAAOEFCXRQSSJY-SMLVDECESA-N -1 3 582.722 7.288 50 30 KKEAHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1\cc(-c2ccc(N)cc2)n(C)c2ccccc21 ZINC000102313595 554910296 /nfs/dbraw/zinc/91/02/96/554910296.db2.gz JZXPGSXJROGSDX-VBMGMRCRSA-N -1 3 552.829 7.644 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000102496206 554940621 /nfs/dbraw/zinc/94/06/21/554940621.db2.gz SBBVCXPLSXAVRR-IAMBOQNYSA-N -1 3 536.631 5.627 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000102497404 554941358 /nfs/dbraw/zinc/94/13/58/554941358.db2.gz FXTVAIITJVUOSZ-IUKMQXEJSA-N -1 3 560.628 5.656 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102505360 554944624 /nfs/dbraw/zinc/94/46/24/554944624.db2.gz GRCGAXCYCMRQSA-ZHHPLPSFSA-N -1 3 516.575 5.257 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000102508683 554945780 /nfs/dbraw/zinc/94/57/80/554945780.db2.gz LJVZTBNQUKWDMJ-SBXHHDGASA-N -1 3 516.575 5.257 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102514138 554947190 /nfs/dbraw/zinc/94/71/90/554947190.db2.gz XITMPCCVTWKNOU-IUKMQXEJSA-N -1 3 560.628 5.656 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102524027 554950663 /nfs/dbraw/zinc/95/06/63/554950663.db2.gz LBSZLODVYNTKTH-DHJMZRGKSA-N -1 3 510.659 7.145 50 30 KKEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102524027 554950665 /nfs/dbraw/zinc/95/06/65/554950665.db2.gz LBSZLODVYNTKTH-DHJMZRGKSA-N -1 3 510.659 7.145 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102524037 554950894 /nfs/dbraw/zinc/95/08/94/554950894.db2.gz LBSZLODVYNTKTH-GAPOMRBKSA-N -1 3 510.659 7.145 50 30 KKEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102524037 554950896 /nfs/dbraw/zinc/95/08/96/554950896.db2.gz LBSZLODVYNTKTH-GAPOMRBKSA-N -1 3 510.659 7.145 50 30 KKEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102527129 554952556 /nfs/dbraw/zinc/95/25/56/554952556.db2.gz YSVGMYYKAPYGGU-UVDRRRQGSA-N -1 3 535.021 6.210 50 30 KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(CC)cc2)nc1C ZINC000102530152 554953658 /nfs/dbraw/zinc/95/36/58/554953658.db2.gz RKSPUQDQZVIIQS-MOBKVPTQSA-N -1 3 520.607 5.134 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102532892 554954726 /nfs/dbraw/zinc/95/47/26/554954726.db2.gz USKBAAOPQFIFLB-UVDRRRQGSA-N -1 3 502.567 6.077 50 30 KKEAHM O=C(C1=C([O-])C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Br)cc1 ZINC000102533168 554954827 /nfs/dbraw/zinc/95/48/27/554954827.db2.gz ZRBSFDMRVFWRQF-NHFXJNLRSA-N -1 3 535.225 5.464 50 30 KKEAHM CC(C)(C)c1cc(/N=C/c2cccc(/C=N/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c2)c([O-])c(C(C)(C)C)c1 ZINC000102547782 554959920 /nfs/dbraw/zinc/95/99/20/554959920.db2.gz CZDFNXURKGLJAH-DITNJDIQSA-N -1 3 540.792 9.789 50 30 KKEAHM CCCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OCC ZINC000102548395 554960285 /nfs/dbraw/zinc/96/02/85/554960285.db2.gz VQNKEPRGKMLWSR-BYHJQNISSA-N -1 3 612.748 7.440 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000102548425 554960292 /nfs/dbraw/zinc/96/02/92/554960292.db2.gz BTXSXCSASFVQMM-HAQIDCBSSA-N -1 3 528.586 5.350 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC ZINC000102549918 554961313 /nfs/dbraw/zinc/96/13/13/554961313.db2.gz DTHIODGYPLTDIV-GRBPGWBESA-N -1 3 600.693 6.442 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccc(Oc4ccccc4)c3)sc2c1 ZINC000102555440 554963979 /nfs/dbraw/zinc/96/39/79/554963979.db2.gz DWCMJODTUSFBCY-VGZNNGDKSA-N -1 3 574.658 7.347 50 30 KKEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102556442 554964693 /nfs/dbraw/zinc/96/46/93/554964693.db2.gz WQBLEUNPRHFSTC-DRWOAZQASA-N -1 3 510.615 6.171 50 30 KKEAHM Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102556442 554964696 /nfs/dbraw/zinc/96/46/96/554964696.db2.gz WQBLEUNPRHFSTC-DRWOAZQASA-N -1 3 510.615 6.171 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102556908 554964872 /nfs/dbraw/zinc/96/48/72/554964872.db2.gz GBQQPLJVFAPVAL-IUKMQXEJSA-N -1 3 514.603 5.892 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102559694 554967161 /nfs/dbraw/zinc/96/71/61/554967161.db2.gz PUMJZQMHRNTNPD-IUKMQXEJSA-N -1 3 528.586 5.401 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102561017 554967886 /nfs/dbraw/zinc/96/78/86/554967886.db2.gz HYDFWZPIXGYWGM-RXDXAXPSSA-N -1 3 556.640 6.099 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102562195 554968672 /nfs/dbraw/zinc/96/86/72/554968672.db2.gz HEBCWFCQRZLVNH-WYNCGZBVSA-N -1 3 554.668 6.733 50 30 KKEAHM CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2ccc(C)cc2)cc1C ZINC000102563035 554968866 /nfs/dbraw/zinc/96/88/66/554968866.db2.gz BYXTUXUEWKTTQK-AYWGPLOBSA-N -1 3 534.634 5.660 50 30 KKEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccc(I)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102643118 554991039 /nfs/dbraw/zinc/99/10/39/554991039.db2.gz ONEPSVREHUGVOP-MDLVTALHSA-N -1 3 552.324 5.382 50 30 KKEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])C=Cc1ccccc1 ZINC000102643118 554991040 /nfs/dbraw/zinc/99/10/40/554991040.db2.gz ONEPSVREHUGVOP-MDLVTALHSA-N -1 3 552.324 5.382 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102651923 554996233 /nfs/dbraw/zinc/99/62/33/554996233.db2.gz HDYTVSCYVDCQLG-KVBNAJLESA-N -1 3 598.721 7.050 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OCc4ccccc4)cc3)nc2c(C)c1 ZINC000102653158 554997095 /nfs/dbraw/zinc/99/70/95/554997095.db2.gz VRAWDZRFMYEJGL-APJFQNNPSA-N -1 3 602.712 7.442 50 30 KKEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102653917 554997458 /nfs/dbraw/zinc/99/74/58/554997458.db2.gz WQBLEUNPRHFSTC-VWYMMTOUSA-N -1 3 510.615 6.171 50 30 KKEAHM Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102653917 554997461 /nfs/dbraw/zinc/99/74/61/554997461.db2.gz WQBLEUNPRHFSTC-VWYMMTOUSA-N -1 3 510.615 6.171 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000102654717 554997752 /nfs/dbraw/zinc/99/77/52/554997752.db2.gz IHLZJUIYRSSNBV-WKUSSTJHSA-N -1 3 570.667 6.434 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102655713 554998664 /nfs/dbraw/zinc/99/86/64/554998664.db2.gz ICJBSHULJCAZFF-QMNXYOJKSA-N -1 3 598.721 7.132 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccc(OCc4ccccc4)c3)sc2c1 ZINC000102655898 554998712 /nfs/dbraw/zinc/99/87/12/554998712.db2.gz UXGRPSNYHSLLJZ-LOTNQUKISA-N -1 3 604.684 6.834 50 30 KKEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102691132 555008136 /nfs/dbraw/zinc/00/81/36/555008136.db2.gz ILMMBKFOOREJHO-NPJIAGGLSA-N -1 3 514.603 6.028 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(OC)c2OC)cc1C ZINC000102692139 555008605 /nfs/dbraw/zinc/00/86/05/555008605.db2.gz HLGXNAGMLZAFIS-KQAPWQHSSA-N -1 3 544.629 5.874 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102703335 555013712 /nfs/dbraw/zinc/01/37/12/555013712.db2.gz QSRCBYXHVURPQA-CJJGVWJISA-N -1 3 526.658 6.846 50 30 KKEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102703335 555013714 /nfs/dbraw/zinc/01/37/14/555013714.db2.gz QSRCBYXHVURPQA-CJJGVWJISA-N -1 3 526.658 6.846 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cc(OC)ccc2OC)c1 ZINC000102704718 555014036 /nfs/dbraw/zinc/01/40/36/555014036.db2.gz NBLLOXGXARKEKF-SBXHHDGASA-N -1 3 516.575 5.257 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000102705891 555014655 /nfs/dbraw/zinc/01/46/55/555014655.db2.gz UHRJBBSIJJQEGO-NPJIAGGLSA-N -1 3 514.603 5.811 50 30 KKEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102706496 555015115 /nfs/dbraw/zinc/01/51/15/555015115.db2.gz HITNVHVKZUHGPX-IUKMQXEJSA-N -1 3 514.603 5.947 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(Br)cc3)sc2c1 ZINC000102707126 555015350 /nfs/dbraw/zinc/01/53/50/555015350.db2.gz ZFULHIDTPGZWOL-MOBKVPTQSA-N -1 3 519.420 6.248 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102709574 555016049 /nfs/dbraw/zinc/01/60/49/555016049.db2.gz LVCUJKMETFGRLY-ONQGDUAMSA-N -1 3 542.657 6.671 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102715283 555018240 /nfs/dbraw/zinc/01/82/40/555018240.db2.gz SGTQDRHZGXPABL-SBXHHDGASA-N -1 3 500.576 5.502 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccc(C(=O)OC)cc3)sc2c1 ZINC000102715253 555018261 /nfs/dbraw/zinc/01/82/61/555018261.db2.gz QRKDZDIQXVURDW-SBXHHDGASA-N -1 3 528.586 5.280 50 30 KKEAHM CCc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000102715286 555018308 /nfs/dbraw/zinc/01/83/08/555018308.db2.gz SGTQDRHZGXPABL-NXLSWJSLSA-N -1 3 500.576 5.502 50 30 KKEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102715859 555018568 /nfs/dbraw/zinc/01/85/68/555018568.db2.gz PBPJTXSCKGITPX-CJJGVWJISA-N -1 3 525.630 5.923 50 30 KKEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(O)c(OC)c2)c1 ZINC000102720898 555020245 /nfs/dbraw/zinc/02/02/45/555020245.db2.gz JNHHNWMXPPRBLU-UVDRRRQGSA-N -1 3 516.575 5.262 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102730183 555023538 /nfs/dbraw/zinc/02/35/38/555023538.db2.gz BFSHYSSWPFYOFP-SBXHHDGASA-N -1 3 516.575 5.257 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000102735595 555025787 /nfs/dbraw/zinc/02/57/87/555025787.db2.gz WOTDXPVZNGCLAU-KWBQTAPJSA-N -1 3 514.578 6.002 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000102735599 555025793 /nfs/dbraw/zinc/02/57/93/555025793.db2.gz WOTDXPVZNGCLAU-RKQXULEVSA-N -1 3 514.578 6.002 50 30 KKEAHM CCCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000102767802 555055828 /nfs/dbraw/zinc/05/58/28/555055828.db2.gz GZCWSEBHFBQBQX-JCYYIGJDSA-N -1 3 511.578 5.187 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(Br)cc3)nc2c(C)c1 ZINC000102770839 555058094 /nfs/dbraw/zinc/05/80/94/555058094.db2.gz NSTLULFUDMMLLY-RKQXULEVSA-N -1 3 575.484 6.625 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102770881 555058605 /nfs/dbraw/zinc/05/86/05/555058605.db2.gz IGFZLPZHMTWSQQ-VURVUJTCSA-N -1 3 552.696 7.160 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102770881 555058608 /nfs/dbraw/zinc/05/86/08/555058608.db2.gz IGFZLPZHMTWSQQ-VURVUJTCSA-N -1 3 552.696 7.160 50 30 KKEAHM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770865 555058618 /nfs/dbraw/zinc/05/86/18/555058618.db2.gz IGBOMNQGXZSGGH-HTUFKCTLSA-N -1 3 559.087 7.197 50 30 KKEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102771024 555059314 /nfs/dbraw/zinc/05/93/14/555059314.db2.gz IPRDAECSNPLPKC-WRPQUVRJSA-N -1 3 500.551 5.694 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000102771078 555059373 /nfs/dbraw/zinc/05/93/73/555059373.db2.gz ZVQSGAPBXAOJJI-KWBQTAPJSA-N -1 3 531.033 6.516 50 30 KKEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(F)cc3)sc2c1 ZINC000102771096 555059383 /nfs/dbraw/zinc/05/93/83/555059383.db2.gz NEUPCNMNHRUGAP-AIKCTZLLSA-N -1 3 500.551 5.694 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000102771122 555059713 /nfs/dbraw/zinc/05/97/13/555059713.db2.gz IGSAGWVPIMZPNS-ZTLVYLBESA-N -1 3 514.578 6.002 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccs3)nc2c(C)c1 ZINC000102771549 555060535 /nfs/dbraw/zinc/06/05/35/555060535.db2.gz WVGKVSNEQNZRAE-KPBCSQNUSA-N -1 3 502.617 5.924 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccs3)nc2c(C)c1 ZINC000102771549 555060537 /nfs/dbraw/zinc/06/05/37/555060537.db2.gz WVGKVSNEQNZRAE-KPBCSQNUSA-N -1 3 502.617 5.924 50 30 KKEAHM COc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc(OC)c1OC ZINC000102856942 555088305 /nfs/dbraw/zinc/08/83/05/555088305.db2.gz DZLDANQINPSPSS-SBXHHDGASA-N -1 3 530.602 5.565 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102856891 555088325 /nfs/dbraw/zinc/08/83/25/555088325.db2.gz OVHMBNTWJUZOIV-SBXHHDGASA-N -1 3 530.602 5.647 50 30 KKEAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000102860665 555090996 /nfs/dbraw/zinc/09/09/96/555090996.db2.gz KPONMRUJQNUCBT-UBFVSLLYSA-N -1 3 550.036 5.220 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102861613 555091501 /nfs/dbraw/zinc/09/15/01/555091501.db2.gz MDLNDNONNFTVOO-NXLSWJSLSA-N -1 3 500.576 5.638 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102866132 555095476 /nfs/dbraw/zinc/09/54/76/555095476.db2.gz UZBHFRMYQROCAF-LLAWDOGUSA-N -1 3 556.640 6.043 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OCC ZINC000102867040 555096458 /nfs/dbraw/zinc/09/64/58/555096458.db2.gz FOPJYARJLDLORN-XTUFCYCQSA-N -1 3 570.667 6.352 50 30 KKEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102867170 555096718 /nfs/dbraw/zinc/09/67/18/555096718.db2.gz UELHJSVIOGKXAE-QBTYMPIYSA-N -1 3 556.640 6.043 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(Br)c2)cc1C ZINC000102867769 555097059 /nfs/dbraw/zinc/09/70/59/555097059.db2.gz HJWDUMVFWRVYJL-ZZIWUOEGSA-N -1 3 563.473 6.619 50 30 KKEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(Br)c2)cc1C ZINC000102867773 555097431 /nfs/dbraw/zinc/09/74/31/555097431.db2.gz HJWDUMVFWRVYJL-UVDRRRQGSA-N -1 3 563.473 6.619 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102868051 555097607 /nfs/dbraw/zinc/09/76/07/555097607.db2.gz SWTVADLJTFQIAT-OBOIKQQTSA-N -1 3 526.614 5.871 50 30 KKEAHM COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102868051 555097610 /nfs/dbraw/zinc/09/76/10/555097610.db2.gz SWTVADLJTFQIAT-OBOIKQQTSA-N -1 3 526.614 5.871 50 30 KKEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1 ZINC000102869014 555098187 /nfs/dbraw/zinc/09/81/87/555098187.db2.gz VUGMDOQBIHBHKQ-XTUFCYCQSA-N -1 3 570.667 6.434 50 30 KKEAHM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102869033 555098247 /nfs/dbraw/zinc/09/82/47/555098247.db2.gz XLAUWZKVJTVGLL-OGHRCCBNSA-N -1 3 512.587 5.563 50 30 KKEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102869201 555098533 /nfs/dbraw/zinc/09/85/33/555098533.db2.gz OMXWJSMXODMSQO-KQAPWQHSSA-N -1 3 528.586 5.319 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)cc4)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102874775 555104862 /nfs/dbraw/zinc/10/48/62/555104862.db2.gz DJPOTYNMWIMMHG-KQAPWQHSSA-N -1 3 517.050 7.316 50 30 KKEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(F)c2)cc1 ZINC000102875292 555105301 /nfs/dbraw/zinc/10/53/01/555105301.db2.gz RMGBZGVXBMBSAP-ZZIWUOEGSA-N -1 3 502.567 6.077 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102876782 555106735 /nfs/dbraw/zinc/10/67/35/555106735.db2.gz CUYXTFNSLFHMGL-SBXHHDGASA-N -1 3 500.576 5.720 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102884042 555112840 /nfs/dbraw/zinc/11/28/40/555112840.db2.gz AUZDSXGANKXCKC-AYWGPLOBSA-N -1 3 518.660 6.680 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCc1ccccc1 ZINC000102884242 555112877 /nfs/dbraw/zinc/11/28/77/555112877.db2.gz AADVPSXFZKGIRT-ZRUWLVFBSA-N -1 3 618.711 7.142 50 30 KKEAHM CCCCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102884186 555112898 /nfs/dbraw/zinc/11/28/98/555112898.db2.gz NNQSEOUKTKWKJE-UUALVTFQSA-N -1 3 556.640 6.181 50 30 KKEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1 ZINC000102885407 555115553 /nfs/dbraw/zinc/11/55/53/555115553.db2.gz IAHZHVVUXNSECS-HAQIDCBSSA-N -1 3 531.033 6.462 50 30 KKEAHM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102886103 555116657 /nfs/dbraw/zinc/11/66/57/555116657.db2.gz CXUOICULPXPQJR-SXFMABAMSA-N -1 3 554.624 5.649 50 30 KKEAHM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102886104 555116712 /nfs/dbraw/zinc/11/67/12/555116712.db2.gz CXUOICULPXPQJR-RTMQWWODSA-N -1 3 554.624 5.649 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102886355 555116901 /nfs/dbraw/zinc/11/69/01/555116901.db2.gz PZDCWPVYYXHEBH-CGKJMNDRSA-N -1 3 528.586 5.263 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102887057 555117851 /nfs/dbraw/zinc/11/78/51/555117851.db2.gz DJXGXYZSAMDSNL-SLPYKNDMSA-N -1 3 584.694 6.880 50 30 KKEAHM COc1cc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc(OC)c1OC ZINC000102887427 555119220 /nfs/dbraw/zinc/11/92/20/555119220.db2.gz ZHVPRANSIWHHMM-DHJMZRGKSA-N -1 3 588.638 5.336 50 30 KKEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102887523 555119608 /nfs/dbraw/zinc/11/96/08/555119608.db2.gz IMBQIJCISUWLOK-FZIUWASMSA-N -1 3 558.612 5.272 50 30 KKEAHM CCCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1 ZINC000102888177 555120877 /nfs/dbraw/zinc/12/08/77/555120877.db2.gz LUCRLSAIIVDYBP-VGZNNGDKSA-N -1 3 598.721 7.214 50 30 KKEAHM CCCCOc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102888340 555121504 /nfs/dbraw/zinc/12/15/04/555121504.db2.gz NBSOEEJUHDOXQV-QMDVFYPZSA-N -1 3 584.694 6.742 50 30 KKEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C ZINC000102888806 555122569 /nfs/dbraw/zinc/12/25/69/555122569.db2.gz FQSRWDGIOJOJIR-RIEKNRFYSA-N -1 3 612.748 7.378 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102888959 555122750 /nfs/dbraw/zinc/12/27/50/555122750.db2.gz KNSUYLYMJSHKMK-JEFHYQBXSA-N -1 3 532.618 5.311 50 30 KKEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102888961 555122889 /nfs/dbraw/zinc/12/28/89/555122889.db2.gz KNSUYLYMJSHKMK-NMSSPVSYSA-N -1 3 532.618 5.311 50 30 KKEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102889430 555123597 /nfs/dbraw/zinc/12/35/97/555123597.db2.gz LVIPKUBSJPBSMR-MZPHIWECSA-N -1 3 570.667 6.270 50 30 KKEAHM CCCCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889938 555124837 /nfs/dbraw/zinc/12/48/37/555124837.db2.gz UWCZCKDWXQRFAB-POZZTGBKSA-N -1 3 568.695 7.042 50 30 KKEAHM CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102889938 555124838 /nfs/dbraw/zinc/12/48/38/555124838.db2.gz UWCZCKDWXQRFAB-POZZTGBKSA-N -1 3 568.695 7.042 50 30 KKEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)ccc1OCCC(C)C ZINC000102890421 555125643 /nfs/dbraw/zinc/12/56/43/555125643.db2.gz AYNPCPBFCQURER-NMBCHZPXSA-N -1 3 626.775 7.686 50 30 KKEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102891734 555127831 /nfs/dbraw/zinc/12/78/31/555127831.db2.gz YHHAVVYFFXVISJ-XXASTYAFSA-N -1 3 540.641 6.434 50 30 KKEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102891734 555127835 /nfs/dbraw/zinc/12/78/35/555127835.db2.gz YHHAVVYFFXVISJ-XXASTYAFSA-N -1 3 540.641 6.434 50 30 KKEAHM CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102891726 555127885 /nfs/dbraw/zinc/12/78/85/555127885.db2.gz ZPMZTXJZJBEZDK-AMKIGSDESA-N -1 3 526.614 5.953 50 30 KKEAHM CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102891726 555127886 /nfs/dbraw/zinc/12/78/86/555127886.db2.gz ZPMZTXJZJBEZDK-AMKIGSDESA-N -1 3 526.614 5.953 50 30 KKEAHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@H]3c1cccc([N+](=O)[O-])c1)CCCC2 ZINC000102912248 555142910 /nfs/dbraw/zinc/14/29/10/555142910.db2.gz ZEKGEUXQBBSNIS-RJGXRXQPSA-N -1 3 534.981 5.111 50 30 KKEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102925345 555149727 /nfs/dbraw/zinc/14/97/27/555149727.db2.gz REQJBKJWZXRMMY-UVDRRRQGSA-N -1 3 518.566 5.696 50 30 KKEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102925341 555149765 /nfs/dbraw/zinc/14/97/65/555149765.db2.gz REQJBKJWZXRMMY-ZZIWUOEGSA-N -1 3 518.566 5.696 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(OC)cc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102927888 555152666 /nfs/dbraw/zinc/15/26/66/555152666.db2.gz BOIKGVJRGJBUJZ-SBXHHDGASA-N -1 3 516.575 5.339 50 30 KKEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000102932766 555160201 /nfs/dbraw/zinc/16/02/01/555160201.db2.gz JZHWIQPJUCXNDS-ZZIWUOEGSA-N -1 3 500.620 6.738 50 30 KKEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000102932766 555160202 /nfs/dbraw/zinc/16/02/02/555160202.db2.gz JZHWIQPJUCXNDS-ZZIWUOEGSA-N -1 3 500.620 6.738 50 30 KKEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102933069 555160219 /nfs/dbraw/zinc/16/02/19/555160219.db2.gz IDEIHBHWHSZIJY-DFXXOVSGSA-N -1 3 567.513 6.644 50 30 KKEAHM C=CCn1c(=O)c2c3c(sc2nc1SCc1nc(=O)c2c(-c4ccccc4Cl)csc2[n-]1)CCC3 ZINC000103069284 555249868 /nfs/dbraw/zinc/24/98/68/555249868.db2.gz WCBSPEUYIQFDNN-UHFFFAOYSA-N -1 3 539.107 6.043 50 30 KKEAHM CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000169617264 560044548 /nfs/dbraw/zinc/04/45/48/560044548.db2.gz PGYQQEYWYHVHOW-JHPRIADQSA-N -1 3 584.507 6.265 50 30 biogenic,in-vitro KKEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(CC)cc2)nc1C ZINC000103928965 571370093 /nfs/dbraw/zinc/37/00/93/571370093.db2.gz RMZRFDQJIOKANX-MOBKVPTQSA-N -1 3 520.607 5.134 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150401362 571478326 /nfs/dbraw/zinc/47/83/26/571478326.db2.gz YMVLZIVZGIELPG-GDJIYFAZSA-N -1 3 646.600 6.229 50 30 KKEAHM CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1 ZINC000150422257 571488386 /nfs/dbraw/zinc/48/83/86/571488386.db2.gz LLZXFOFHTIFZMK-QMWVLESOSA-N -1 3 642.774 7.468 50 30 KKEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc1 ZINC000150461229 571506369 /nfs/dbraw/zinc/50/63/69/571506369.db2.gz DDNMCDZVBBTUFJ-NNZNMFTDSA-N -1 3 633.795 8.057 50 30 KKEAHM CCOc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc(Br)c1[O-] ZINC000150509464 571519546 /nfs/dbraw/zinc/51/95/46/571519546.db2.gz XHSQOFXPJDAERL-UGDMGKLASA-N -1 3 648.550 6.676 50 30 KKEAHM O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc([O-])cc1 ZINC000198696551 571568559 /nfs/dbraw/zinc/56/85/59/571568559.db2.gz DPJROFCGRBHRGQ-UHFFFAOYSA-N -1 3 520.188 5.923 50 30 KKEAHM CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000239164919 572191052 /nfs/dbraw/zinc/19/10/52/572191052.db2.gz NECKDIUOBMCBCN-LCAJTWGOSA-N -1 3 540.454 5.867 50 30 KKEAHM COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@H]1CCCO1)[C@H]2c1cc(Br)c([O-])c(OC)c1 ZINC000239165286 572191133 /nfs/dbraw/zinc/19/11/33/572191133.db2.gz NVAYIMNXZLAEQS-UFLBVARNSA-N -1 3 598.490 5.256 50 30 KKEAHM O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1Nc1ccccc1N=Cc1c([O-])ccc2ccccc21 ZINC000252438311 572260863 /nfs/dbraw/zinc/26/08/63/572260863.db2.gz WYBOOCFNYIDSEO-UHFFFAOYSA-N -1 3 615.483 7.512 50 30 KKEAHM [O-]c1c(I)cc(I)cc1C=Nc1ccc2nc(-c3ccccc3)[nH]c2c1 ZINC000252592726 572266798 /nfs/dbraw/zinc/26/67/98/572266798.db2.gz BFURCHACHZIBGR-UHFFFAOYSA-N -1 3 565.152 5.895 50 30 KKEAHM COc1cc(Br)c(Br)c(C=Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)c1[O-] ZINC000252627251 572270693 /nfs/dbraw/zinc/27/06/93/572270693.db2.gz RPVCXWSBMMDVON-UHFFFAOYSA-N -1 3 530.216 7.101 50 30 KKEAHM O=C(Nc1ccc(F)cc1)c1cc([N+](=O)[O-])c([N-]c2ccccc2N=Cc2ccccc2O)c([N+](=O)[O-])c1 ZINC000252679535 572281401 /nfs/dbraw/zinc/28/14/01/572281401.db2.gz NVDRKYDYBMFRRU-UHFFFAOYSA-N -1 3 515.457 6.094 50 30 KKEAHM C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@@]2(O)C/N=C/c1cc(Br)ccc1[O-] ZINC000253501575 572294768 /nfs/dbraw/zinc/29/47/68/572294768.db2.gz IAIZGBXRIOZYIU-MHDNHRNTSA-N -1 3 544.530 6.011 50 30 KKEAHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]N=C(c1cccc(N)c1)N1CCOCC1 ZINC000254288046 572302247 /nfs/dbraw/zinc/30/22/47/572302247.db2.gz LEMAZGCKKUEKEO-UHFFFAOYSA-N -1 3 508.773 5.663 50 30 KKEAHM