smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(-c2cccc(Cl)c2)cnc1NCc1cc(Cl)ccc1[O-] ZINC000004678165 210244945 /nfs/dbraw/zinc/24/49/45/210244945.db2.gz IANMDYUIEFEPII-UHFFFAOYSA-N -1 3 348.233 4.712 50 10 EJCAHM [O-]c1ccc(Br)cc1CNc1ccc(F)cc1Cl ZINC000044836218 213649322 /nfs/dbraw/zinc/64/93/22/213649322.db2.gz CJDVOWVAGVKROB-UHFFFAOYSA-N -1 3 330.584 4.559 50 10 EJCAHM Cc1ccc([C@H](Nc2ccccn2)c2c([O-])ccc3ncccc32)cc1 ZINC000004843244 210297151 /nfs/dbraw/zinc/29/71/51/210297151.db2.gz DQVBVAOJAOOSFS-QFIPXVFZSA-N -1 3 341.414 4.845 50 10 EJCAHM [O-]c1ccc2ncccc2c1[C@H](Nc1ccccn1)c1ccccc1 ZINC000004842350 210295903 /nfs/dbraw/zinc/29/59/03/210295903.db2.gz JCZHIEQXDWYEEL-OAQYLSRUSA-N -1 3 327.387 4.537 50 10 EJCAHM CC(C)(C)C(=O)N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000000136804 563240795 /nfs/dbraw/zinc/24/07/95/563240795.db2.gz MVNNBWUETIDNRH-FQEVSTJZSA-N -1 3 333.431 4.797 50 10 EJCAHM CCC(=O)N[C@@H](c1ccccc1Cl)c1c([O-])ccc2ccccc21 ZINC000000446265 563317341 /nfs/dbraw/zinc/31/73/41/563317341.db2.gz ITFYIJMUOSWPKA-FQEVSTJZSA-N -1 3 339.822 4.814 50 10 EJCAHM Cc1ccc([C@H](Nc2ccccn2)c2ccc3cccnc3c2[O-])s1 ZINC000004123995 563495156 /nfs/dbraw/zinc/49/51/56/563495156.db2.gz HFGMIGJDJWLJDQ-LJQANCHMSA-N -1 3 347.443 4.907 50 10 EJCAHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cccc2ccccc21 ZINC000015134067 563778742 /nfs/dbraw/zinc/77/87/42/563778742.db2.gz JTECCSQYZCZRAR-XSFVSMFZSA-N -1 3 341.414 4.867 50 10 EJCAHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1cccc(Cl)c1 ZINC000101148489 564019239 /nfs/dbraw/zinc/01/92/39/564019239.db2.gz NUVJZGKOEQOGGA-MHWRWJLKSA-N -1 3 346.217 4.712 50 10 EJCAHM [O-]c1ccccc1C1=NN2[C@H](C1)c1ccccc1O[C@H]2c1cccs1 ZINC000006721624 564096370 /nfs/dbraw/zinc/09/63/70/564096370.db2.gz SUEDMBTZTFQXGD-UZLBHIALSA-N -1 3 348.427 4.696 50 10 EJCAHM Cc1ccc([C@@H]2N=C(c3cccs3)C[C@H](c3ccccc3[O-])N2)cc1 ZINC000020763464 212169099 /nfs/dbraw/zinc/16/90/99/212169099.db2.gz NXLZTOCRLNJHMO-UTKZUKDTSA-N -1 3 348.471 4.985 50 10 EJCAHM Cc1ccc([C@@H](Nc2ccccn2)c2c([O-])ccc3ncccc32)cc1 ZINC000004843245 210298055 /nfs/dbraw/zinc/29/80/55/210298055.db2.gz DQVBVAOJAOOSFS-JOCHJYFZSA-N -1 3 341.414 4.845 50 10 EJCAHM [O-]c1ccccc1C1=NN2[C@H](C1)c1ccccc1O[C@H]2c1ccccc1 ZINC000245298347 258000380 /nfs/dbraw/zinc/00/03/80/258000380.db2.gz ZZRHRDVRAIGEOG-KNQAVFIVSA-N -1 3 342.398 4.635 50 10 EJCAHM CC(C)CC(=O)N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000000379088 563299379 /nfs/dbraw/zinc/29/93/79/563299379.db2.gz UOLRIUAWKGHNQT-JOCHJYFZSA-N -1 3 333.431 4.797 50 10 EJCAHM Cc1ccc([C@H](NC(=O)C(C)C)c2c([O-])ccc3ccccc32)cc1 ZINC000000446388 563317329 /nfs/dbraw/zinc/31/73/29/563317329.db2.gz ATNBYMSGDQQTHO-NRFANRHFSA-N -1 3 333.431 4.715 50 10 EJCAHM CCCC(=O)N[C@H](c1ccc(C)cc1)c1c([O-])ccc2ccccc21 ZINC000000446485 563317376 /nfs/dbraw/zinc/31/73/76/563317376.db2.gz PAZAAPXEZGHLNW-JOCHJYFZSA-N -1 3 333.431 4.860 50 10 EJCAHM CCCCn1c2ccccc2nc1NCc1cc(Cl)ccc1[O-] ZINC000001830184 563413729 /nfs/dbraw/zinc/41/37/29/563413729.db2.gz ZWQBXELJPZSMPC-UHFFFAOYSA-N -1 3 329.831 4.808 50 10 EJCAHM Cc1ccc2ccc([C@H](Nc3ccccn3)c3ccsc3)c([O-])c2n1 ZINC000002502836 563434502 /nfs/dbraw/zinc/43/45/02/563434502.db2.gz PTPKJKSDOYLMPY-GOSISDBHSA-N -1 3 347.443 4.907 50 10 EJCAHM O=C(N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21)c1ccco1 ZINC000000123754 563986849 /nfs/dbraw/zinc/98/68/49/563986849.db2.gz KUQOSPYLOUQZDY-OAQYLSRUSA-N -1 3 343.382 4.658 50 10 EJCAHM Cc1ccc(C2=N[C@@H](c3cccs3)N[C@H](c3ccccc3[O-])C2)cc1 ZINC000058083273 564157486 /nfs/dbraw/zinc/15/74/86/564157486.db2.gz BYGXIKGRRXZLGV-GHTZIAJQSA-N -1 3 348.471 4.985 50 10 EJCAHM Cn1c(-c2ccc(Cl)cc2)cnc1NCc1cc(Cl)ccc1[O-] ZINC000004678594 210244634 /nfs/dbraw/zinc/24/46/34/210244634.db2.gz CRVYHXOMUQJTRE-UHFFFAOYSA-N -1 3 348.233 4.712 50 10 EJCAHM [O-]c1ccccc1C1=NN2[C@@H](C1)c1ccccc1O[C@@H]2c1ccsc1 ZINC000102907257 219240395 /nfs/dbraw/zinc/24/03/95/219240395.db2.gz DMZGLMPCGZCRAS-FXAWDEMLSA-N -1 3 348.427 4.696 50 10 EJCAHM CC(C)[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3[O-])=NN21 ZINC000020070690 202031406 /nfs/dbraw/zinc/03/14/06/202031406.db2.gz VNEUPUUSNNQQEZ-VQIMIIECSA-N -1 3 342.826 4.571 50 10 EJCAHM Cc1cccc(N[C@@H](c2cccnc2)c2ccc3cccnc3c2[O-])c1 ZINC000021729018 212246277 /nfs/dbraw/zinc/24/62/77/212246277.db2.gz SAIJXTFWXQHENM-FQEVSTJZSA-N -1 3 341.414 4.845 50 10 EJCAHM Cc1cccc(N[C@H](c2cccnc2)c2ccc3cccnc3c2[O-])c1 ZINC000021729022 212246385 /nfs/dbraw/zinc/24/63/85/212246385.db2.gz SAIJXTFWXQHENM-HXUWFJFHSA-N -1 3 341.414 4.845 50 10 EJCAHM Cc1ccc([C@H]2N=C(c3cccs3)C[C@@H](c3ccccc3[O-])N2)cc1 ZINC000020763468 212170577 /nfs/dbraw/zinc/17/05/77/212170577.db2.gz NXLZTOCRLNJHMO-LAUBAEHRSA-N -1 3 348.471 4.985 50 10 EJCAHM C[C@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(-c3ccccc3)coc21 ZINC000019791533 212067901 /nfs/dbraw/zinc/06/79/01/212067901.db2.gz ZTCLWGZTANQKDF-HNNXBMFYSA-N -1 3 349.430 4.540 50 10 biogenic EJCAHM [O-]c1ccccc1[C@@H]1CC(c2ccccc2)=N[C@@H](c2ccccc2)N1 ZINC000080325007 217298337 /nfs/dbraw/zinc/29/83/37/217298337.db2.gz QLLGQVLIHCCTLM-RBBKRZOGSA-N -1 3 328.415 4.615 50 10 EJCAHM O=C(N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21)C1CCC1 ZINC000010910098 211194815 /nfs/dbraw/zinc/19/48/15/211194815.db2.gz FSZWTJSEEITMEW-OAQYLSRUSA-N -1 3 331.415 4.551 50 10 EJCAHM COc1ccc([C@H]2CC(c3ccccc3[O-])=NN2c2ccccc2)cc1 ZINC000013121716 563688993 /nfs/dbraw/zinc/68/89/93/563688993.db2.gz PEJRHVZLNICCEL-OAQYLSRUSA-N -1 3 344.414 4.757 50 10 EJCAHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(Cl)cc1 ZINC000015134522 563778704 /nfs/dbraw/zinc/77/87/04/563778704.db2.gz MCXGEOLQSUATLH-YBEGLDIGSA-N -1 3 346.217 4.712 50 10 EJCAHM [O-]c1ccc(Br)cc1CNc1cc(F)ccc1Cl ZINC000044836220 563926712 /nfs/dbraw/zinc/92/67/12/563926712.db2.gz DLPINVJCAQOVJO-UHFFFAOYSA-N -1 3 330.584 4.559 50 10 EJCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc2ccccc2c1 ZINC000102570109 564020345 /nfs/dbraw/zinc/02/03/45/564020345.db2.gz YFWRWHAOKHVAFF-XSFVSMFZSA-N -1 3 327.387 4.558 50 10 EJCAHM Cc1ccc(C2=N[C@H](c3cccs3)N[C@H](c3ccccc3[O-])C2)cc1 ZINC000058083268 564157478 /nfs/dbraw/zinc/15/74/78/564157478.db2.gz BYGXIKGRRXZLGV-RXVVDRJESA-N -1 3 348.471 4.985 50 10 EJCAHM Cc1ccc([C@@H](Nc2ccccn2)c2ccc3cccnc3c2[O-])cc1 ZINC000000086496 563220474 /nfs/dbraw/zinc/22/04/74/563220474.db2.gz MDKMHIKWIGNKOJ-HXUWFJFHSA-N -1 3 341.414 4.845 50 10 EJCAHM Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2ccccc2[O-])c1 ZINC000032863729 563765702 /nfs/dbraw/zinc/76/57/02/563765702.db2.gz POTUPLBTEZAHQZ-UHFFFAOYSA-N -1 3 340.810 4.705 50 10 EJCAHM [O-]c1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN21 ZINC000015016175 563772382 /nfs/dbraw/zinc/77/23/82/563772382.db2.gz FKUCTQLWKBYBAP-UZLBHIALSA-N -1 3 348.427 4.696 50 10 EJCAHM [O-]c1ccccc1C1=NN2[C@@H](C1)c1ccccc1O[C@H]2c1cccs1 ZINC000006721623 564096381 /nfs/dbraw/zinc/09/63/81/564096381.db2.gz SUEDMBTZTFQXGD-JXFKEZNVSA-N -1 3 348.427 4.696 50 10 EJCAHM Cc1ccc(C2=N[C@H](c3ccsc3)N[C@@H](c3ccccc3[O-])C2)cc1 ZINC000006808800 564098411 /nfs/dbraw/zinc/09/84/11/564098411.db2.gz VABRGHFNLVWTAD-CTNGQTDRSA-N -1 3 348.471 4.985 50 10 EJCAHM [O-]c1ccccc1[C@H]1CC(c2ccccc2)=N[C@@H](c2ccccc2)N1 ZINC000080325015 564139266 /nfs/dbraw/zinc/13/92/66/564139266.db2.gz QLLGQVLIHCCTLM-IFMALSPDSA-N -1 3 328.415 4.615 50 10 EJCAHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cccc2ccccc21 ZINC000095481264 564141557 /nfs/dbraw/zinc/14/15/57/564141557.db2.gz JTECCSQYZCZRAR-ZHZULCJRSA-N -1 3 341.414 4.867 50 10 EJCAHM Cc1ccc2ccc([C@H](Nc3ccccn3)c3cccs3)c([O-])c2n1 ZINC000021486988 212226382 /nfs/dbraw/zinc/22/63/82/212226382.db2.gz ZHKMFXSAMQTNMX-IBGZPJMESA-N -1 3 347.443 4.907 50 10 EJCAHM Cc1ccc([C@@H]2N=C(c3cccs3)C[C@@H](c3ccccc3[O-])N2)cc1 ZINC000020763473 212170338 /nfs/dbraw/zinc/17/03/38/212170338.db2.gz NXLZTOCRLNJHMO-UWJYYQICSA-N -1 3 348.471 4.985 50 10 EJCAHM Cc1ccc([C@H]2N=C(c3cccs3)C[C@H](c3ccccc3[O-])N2)cc1 ZINC000020763460 212169219 /nfs/dbraw/zinc/16/92/19/212169219.db2.gz NXLZTOCRLNJHMO-DYESRHJHSA-N -1 3 348.471 4.985 50 10 EJCAHM C[C@@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(-c3ccccc3)coc21 ZINC000019791532 212067424 /nfs/dbraw/zinc/06/74/24/212067424.db2.gz ZTCLWGZTANQKDF-OAHLLOKOSA-N -1 3 349.430 4.540 50 10 biogenic EJCAHM [O-]c1ccc2ncccc2c1[C@@H](Nc1ccccn1)c1ccccc1 ZINC000004842349 210296039 /nfs/dbraw/zinc/29/60/39/210296039.db2.gz JCZHIEQXDWYEEL-NRFANRHFSA-N -1 3 327.387 4.537 50 10 EJCAHM Cc1ccc([C@H](NC(=O)CC(C)C)c2ccc3cccnc3c2[O-])cc1 ZINC000000092393 563223135 /nfs/dbraw/zinc/22/31/35/563223135.db2.gz AFVWPXYESDXYSF-FQEVSTJZSA-N -1 3 348.446 4.501 50 10 EJCAHM Cc1ccc([C@@H](NC(=O)CC(C)C)c2ccc3cccnc3c2[O-])cc1 ZINC000000092397 563223177 /nfs/dbraw/zinc/22/31/77/563223177.db2.gz AFVWPXYESDXYSF-HXUWFJFHSA-N -1 3 348.446 4.501 50 10 EJCAHM [O-]c1ccc(Cl)cc1CNc1nc2c(s1)CCc1ccccc1-2 ZINC000000200975 563258722 /nfs/dbraw/zinc/25/87/22/563258722.db2.gz KPZFSJHBZXGBAJ-UHFFFAOYSA-N -1 3 342.851 4.880 50 10 EJCAHM CC(C)CC(=O)N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000000379084 563299391 /nfs/dbraw/zinc/29/93/91/563299391.db2.gz UOLRIUAWKGHNQT-QFIPXVFZSA-N -1 3 333.431 4.797 50 10 EJCAHM [O-]c1ccccc1[C@@H]1CC(c2ccccc2)=N[C@H](c2ccccc2)N1 ZINC000080325004 564139256 /nfs/dbraw/zinc/13/92/56/564139256.db2.gz QLLGQVLIHCCTLM-UNMCSNQZSA-N -1 3 328.415 4.615 50 10 EJCAHM Cc1ccc([C@@H](Nc2ccccn2)c2ccc3cccnc3c2[O-])s1 ZINC000004123996 210125910 /nfs/dbraw/zinc/12/59/10/210125910.db2.gz HFGMIGJDJWLJDQ-IBGZPJMESA-N -1 3 347.443 4.907 50 10 EJCAHM CCCCOc1cccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c1 ZINC000006273810 210610653 /nfs/dbraw/zinc/61/06/53/210610653.db2.gz MHFMFVCIOVRWHG-HMMYKYKNSA-N -1 3 349.434 4.584 50 10 EJCAHM CC(C)(C)C(=O)N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000000136806 563240725 /nfs/dbraw/zinc/24/07/25/563240725.db2.gz MVNNBWUETIDNRH-HXUWFJFHSA-N -1 3 333.431 4.797 50 10 EJCAHM [O-]c1ccc(Br)cc1C1Nc2cccc3cccc(c32)N1 ZINC000000308282 563278737 /nfs/dbraw/zinc/27/87/37/563278737.db2.gz NFWQWYQALXTERU-UHFFFAOYSA-N -1 3 341.208 4.844 50 10 EJCAHM C[C@H](Nc1ccccc1Br)c1cc(Cl)ccc1[O-] ZINC000000617615 563359450 /nfs/dbraw/zinc/35/94/50/563359450.db2.gz NFDPAWMMBUPCFV-VIFPVBQESA-N -1 3 326.621 4.981 50 10 EJCAHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(Cl)cc1 ZINC000006556866 563572394 /nfs/dbraw/zinc/57/23/94/563572394.db2.gz BQQFGJPENRUXHE-WQRHYEAKSA-N -1 3 339.826 4.675 50 10 EJCAHM Cc1cc(Cl)ccc1NCc1cc(Br)ccc1[O-] ZINC000044836237 563926677 /nfs/dbraw/zinc/92/66/77/563926677.db2.gz AYQWOSRPMFPOSF-UHFFFAOYSA-N -1 3 326.621 4.729 50 10 EJCAHM [O-]c1ccccc1[C@H]1CC(c2ccccc2)=N[C@@H](c2cccs2)N1 ZINC000058083330 563937297 /nfs/dbraw/zinc/93/72/97/563937297.db2.gz FPSQVQJUODRHBS-YLJYHZDGSA-N -1 3 334.444 4.676 50 10 EJCAHM CCC(CC)C(=O)N1N=C(c2ccccc2[O-])C[C@H]1c1ccccc1 ZINC000012779287 564069719 /nfs/dbraw/zinc/06/97/19/564069719.db2.gz XJWXOIVMILAIKZ-IBGZPJMESA-N -1 3 336.435 4.506 50 10 EJCAHM CC(C)[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3[O-])=NN21 ZINC000006721628 564096407 /nfs/dbraw/zinc/09/64/07/564096407.db2.gz VNEUPUUSNNQQEZ-LPHOPBHVSA-N -1 3 342.826 4.571 50 10 EJCAHM Cc1ccc(C2=N[C@H](c3cccs3)N[C@@H](c3ccccc3[O-])C2)cc1 ZINC000058083279 564157465 /nfs/dbraw/zinc/15/74/65/564157465.db2.gz BYGXIKGRRXZLGV-NQIIRXRSSA-N -1 3 348.471 4.985 50 10 EJCAHM O=c1c2ccc([O-])c(CN3CCCCCC3)c2occ1-c1ccccc1 ZINC000019596394 201369402 /nfs/dbraw/zinc/36/94/02/201369402.db2.gz OUZLXGYFLIOSOY-UHFFFAOYSA-N -1 3 349.430 4.542 50 10 biogenic EJCAHM [O-]c1ccc(Cl)cc1CNc1ccc(F)cc1Br ZINC000020430451 212127715 /nfs/dbraw/zinc/12/77/15/212127715.db2.gz IBOFBCLQQWNSJN-UHFFFAOYSA-N -1 3 330.584 4.559 50 10 EJCAHM Cc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4[O-])=NN32)o1 ZINC000102907267 206417642 /nfs/dbraw/zinc/41/76/42/206417642.db2.gz AXMBZNVELOOBPB-DYESRHJHSA-N -1 3 346.386 4.536 50 10 EJCAHM O=C(N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21)C1CCC1 ZINC000010910096 211194909 /nfs/dbraw/zinc/19/49/09/211194909.db2.gz FSZWTJSEEITMEW-NRFANRHFSA-N -1 3 331.415 4.551 50 10 EJCAHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cccc(Cl)c1 ZINC000095471532 218407457 /nfs/dbraw/zinc/40/74/57/218407457.db2.gz OIUGHLCITHFEOJ-YBEGLDIGSA-N -1 3 346.217 4.712 50 10 EJCAHM [O-]c1ccc2ncccc2c1[C@H](Nc1ccccn1)c1ccc(F)cc1 ZINC000004841208 210296708 /nfs/dbraw/zinc/29/67/08/210296708.db2.gz TUGRAKNQRVNNEC-OAQYLSRUSA-N -1 3 345.377 4.676 50 10 EJCAHM [O-]c1c([C@H](Nc2ccccn2)c2ccc(F)cc2)ccc2cccnc21 ZINC000000086385 563220495 /nfs/dbraw/zinc/22/04/95/563220495.db2.gz ZFIFSEVGGSGLQA-LJQANCHMSA-N -1 3 345.377 4.676 50 10 EJCAHM CCCn1c2ccccc2nc1N[C@@H](C)c1cc(Cl)ccc1[O-] ZINC000000111465 563229901 /nfs/dbraw/zinc/22/99/01/563229901.db2.gz ONMZSGUEAUWIAY-LBPRGKRZSA-N -1 3 329.831 4.978 50 10 EJCAHM CC(=O)N[C@@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2ccc(O)cc21 ZINC000000309746 563279887 /nfs/dbraw/zinc/27/98/87/563279887.db2.gz CNHFRLJKABBPLG-QFIPXVFZSA-N -1 3 349.430 4.600 50 10 EJCAHM CCC(=O)N[C@H](c1ccc(Cl)cc1)c1c([O-])ccc2ccccc21 ZINC000000446473 563317398 /nfs/dbraw/zinc/31/73/98/563317398.db2.gz QXRCDQWIDPPQSL-HXUWFJFHSA-N -1 3 339.822 4.814 50 10 EJCAHM C[C@H](Nc1ccc(Br)cc1)c1ccc(Cl)cc1[O-] ZINC000000554538 563345141 /nfs/dbraw/zinc/34/51/41/563345141.db2.gz LTVJFIQTZKTLRS-VIFPVBQESA-N -1 3 326.621 4.981 50 10 EJCAHM [O-]c1ccc(Br)cc1CNc1cc(Cl)ccc1F ZINC000044836298 563926769 /nfs/dbraw/zinc/92/67/69/563926769.db2.gz YCQFOSMZKZHCRC-UHFFFAOYSA-N -1 3 330.584 4.559 50 10 EJCAHM [O-]c1c([C@H](Nc2ccccc2)c2ccccn2)ccc2cccnc21 ZINC000000125987 563986864 /nfs/dbraw/zinc/98/68/64/563986864.db2.gz ZFGVIHXNMJUQJB-FQEVSTJZSA-N -1 3 327.387 4.537 50 10 EJCAHM [O-]c1ccc2ccccc2c1CNc1ccc(Br)cc1 ZINC000000502124 564019132 /nfs/dbraw/zinc/01/91/32/564019132.db2.gz OIYPMGJFMGVYMC-UHFFFAOYSA-N -1 3 328.209 4.920 50 10 EJCAHM Cc1[n-]n(-c2ccccc2)c(=S)c1C=Nc1cccc2cccnc21 ZINC000103904258 564023344 /nfs/dbraw/zinc/02/33/44/564023344.db2.gz JZBONCSTLOFRIJ-GHRIWEEISA-N -1 3 344.443 4.754 50 10 EJCAHM [O-]c1ccccc1C1=NN2[C@@H](C1)c1ccccc1O[C@H]2c1ccsc1 ZINC000006721625 564096365 /nfs/dbraw/zinc/09/63/65/564096365.db2.gz DMZGLMPCGZCRAS-PXNSSMCTSA-N -1 3 348.427 4.696 50 10 EJCAHM [O-]c1ccc2ccncc2c1CN(Cc1ccccc1)CC(F)(F)F ZINC000022002905 212268926 /nfs/dbraw/zinc/26/89/26/212268926.db2.gz VSOVFUDUMFGFAF-UHFFFAOYSA-N -1 3 346.352 4.505 50 10 EJCAHM CC(C)[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3[O-])=NN21 ZINC000020070687 212099851 /nfs/dbraw/zinc/09/98/51/212099851.db2.gz VNEUPUUSNNQQEZ-APWZRJJASA-N -1 3 342.826 4.571 50 10 EJCAHM [O-]c1ccc(Cl)cc1C1=NN[C@@H](c2ccc(Cl)cc2Cl)C1 ZINC000005023413 210365621 /nfs/dbraw/zinc/36/56/21/210365621.db2.gz ZJQBOCJNMDGEBH-CYBMUJFWSA-N -1 3 341.625 4.791 50 10 EJCAHM [O-]c1c([C@H](Nc2ccccn2)c2ccccc2F)ccc2cccnc21 ZINC000000086430 563220447 /nfs/dbraw/zinc/22/04/47/563220447.db2.gz MUKYQISWKUJOTN-HXUWFJFHSA-N -1 3 345.377 4.676 50 10 EJCAHM Cc1ccnc(N[C@@H](c2cccs2)c2ccc3cccnc3c2[O-])c1 ZINC000013062711 563686911 /nfs/dbraw/zinc/68/69/11/563686911.db2.gz DGZVJIWHPPXOQV-LJQANCHMSA-N -1 3 347.443 4.907 50 10 EJCAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(C)C)c(O)c(C(C)C)c2)cc1 ZINC000000008011 563949459 /nfs/dbraw/zinc/94/94/59/563949459.db2.gz JPWMBZCIEGUOPR-UHFFFAOYSA-N -1 3 347.480 4.748 50 10 EJCAHM [O-]c1c([C@H](Nc2ccccn2)c2cccc(F)c2)ccc2cccnc21 ZINC000000038297 563968613 /nfs/dbraw/zinc/96/86/13/563968613.db2.gz SVVYTUGDBBGVBU-LJQANCHMSA-N -1 3 345.377 4.676 50 10 EJCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Cl)c(Cl)c1 ZINC000102570079 564020376 /nfs/dbraw/zinc/02/03/76/564020376.db2.gz LVPZPIBZYHHEAK-GXDHUFHOSA-N -1 3 346.217 4.712 50 10 EJCAHM [O-]c1ccccc1C1=NN2[C@H](C1)c1ccccc1O[C@H]2c1ccsc1 ZINC000006721626 564096396 /nfs/dbraw/zinc/09/63/96/564096396.db2.gz DMZGLMPCGZCRAS-XLIONFOSSA-N -1 3 348.427 4.696 50 10 EJCAHM Cc1ccc(C2=N[C@@H](c3ccsc3)N[C@H](c3ccccc3[O-])C2)cc1 ZINC000006808799 564098423 /nfs/dbraw/zinc/09/84/23/564098423.db2.gz VABRGHFNLVWTAD-PZJWPPBQSA-N -1 3 348.471 4.985 50 10 EJCAHM C[C@H](c1ccccc1[O-])N(C)Cc1csc(-c2ccccc2F)n1 ZINC000089909759 564115200 /nfs/dbraw/zinc/11/52/00/564115200.db2.gz KVTWOQVWJLYOHE-CYBMUJFWSA-N -1 3 342.439 4.848 50 10 EJCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc2ccccc21 ZINC000100498446 219100630 /nfs/dbraw/zinc/10/06/30/219100630.db2.gz OQWPWNSZSGVLIW-XMHGGMMESA-N -1 3 327.387 4.558 50 10 EJCAHM Cc1ccc(C2=C/C(=C\c3c([O-])ccc4ccccc43)C(=O)O2)cc1 ZINC000034184742 202272992 /nfs/dbraw/zinc/27/29/92/202272992.db2.gz VFJFKXOHOVVBGO-SFQUDFHCSA-N -1 3 328.367 4.835 50 10 EJCAHM Cc1ccc(C2=C/C(=C/c3c([O-])ccc4ccccc43)C(=O)O2)cc1 ZINC000000062713 209396318 /nfs/dbraw/zinc/39/63/18/209396318.db2.gz VFJFKXOHOVVBGO-ATVHPVEESA-N -1 3 328.367 4.835 50 10 EJCAHM Cc1cccc(Cl)c1NCc1cc(Br)ccc1[O-] ZINC000044836241 202527997 /nfs/dbraw/zinc/52/79/97/202527997.db2.gz UQDTZVQQTYBXLB-UHFFFAOYSA-N -1 3 326.621 4.729 50 10 EJCAHM Cc1ccc(NCc2cc(Cl)ccc2[O-])c(Br)c1 ZINC000021791479 212250402 /nfs/dbraw/zinc/25/04/02/212250402.db2.gz ANHLUZMWCGZHGB-UHFFFAOYSA-N -1 3 326.621 4.729 50 10 EJCAHM [O-]c1ccccc1[C@H]1CC(c2ccccc2)=N[C@H](c2ccccc2)N1 ZINC000080325012 217297491 /nfs/dbraw/zinc/29/74/91/217297491.db2.gz QLLGQVLIHCCTLM-IRLDBZIGSA-N -1 3 328.415 4.615 50 10 EJCAHM Cc1ccc([C@H](Nc2ccccn2)c2ccc3cccnc3c2[O-])cc1 ZINC000000086493 563220421 /nfs/dbraw/zinc/22/04/21/563220421.db2.gz MDKMHIKWIGNKOJ-FQEVSTJZSA-N -1 3 341.414 4.845 50 10 EJCAHM CC(=O)N[C@H](c1ccc(C(C)C)cc1)c1c([O-])ccc2ccc(O)cc21 ZINC000000309747 563279908 /nfs/dbraw/zinc/27/99/08/563279908.db2.gz CNHFRLJKABBPLG-JOCHJYFZSA-N -1 3 349.430 4.600 50 10 EJCAHM CCC(=O)N[C@H](c1ccccc1Cl)c1c([O-])ccc2ccccc21 ZINC000000446266 563317370 /nfs/dbraw/zinc/31/73/70/563317370.db2.gz ITFYIJMUOSWPKA-HXUWFJFHSA-N -1 3 339.822 4.814 50 10 EJCAHM Cc1ccc2ccc([C@@H](Nc3ccccn3)c3ccccc3)c([O-])c2n1 ZINC000000457913 563325259 /nfs/dbraw/zinc/32/52/59/563325259.db2.gz JXFRSLRXSBGCHN-FQEVSTJZSA-N -1 3 341.414 4.845 50 10 EJCAHM [O-]c1ccc2ncccc2c1[C@H](Nc1ccccn1)c1ccccc1F ZINC000004842881 563513041 /nfs/dbraw/zinc/51/30/41/563513041.db2.gz XUTXXCHFSRVQRJ-OAQYLSRUSA-N -1 3 345.377 4.676 50 10 EJCAHM Cc1cc(NCc2cc(Br)ccc2[O-])ccc1Cl ZINC000044836291 563926748 /nfs/dbraw/zinc/92/67/48/563926748.db2.gz WMTLYBMFBOZMOU-UHFFFAOYSA-N -1 3 326.621 4.729 50 10 EJCAHM Cc1cc2n(n1)[C@@H](c1c([O-])ccc3ccccc31)Nc1ccccc1-2 ZINC000001430286 564066948 /nfs/dbraw/zinc/06/69/48/564066948.db2.gz QTGBBSHOQWLIRJ-NRFANRHFSA-N -1 3 327.387 4.690 50 10 EJCAHM [O-]c1c(Cl)cccc1CN1CC=C(c2c[nH]c3ccccc23)CC1 ZINC000095467760 564141152 /nfs/dbraw/zinc/14/11/52/564141152.db2.gz VZRPDNDLMVFQFH-UHFFFAOYSA-N -1 3 338.838 4.816 50 10 EJCAHM [O-]c1ccccc1C1=NN2[C@H](C1)c1ccccc1O[C@@H]2c1ccsc1 ZINC000102907258 219240371 /nfs/dbraw/zinc/24/03/71/219240371.db2.gz DMZGLMPCGZCRAS-YLJYHZDGSA-N -1 3 348.427 4.696 50 10 EJCAHM CC[C@@H]1CCCCN1Cc1c([O-])c(Cl)cc2c(C)c(C)c(=O)oc21 ZINC000020292095 212117242 /nfs/dbraw/zinc/11/72/42/212117242.db2.gz RGSPHZMFORVAPR-CYBMUJFWSA-N -1 3 349.858 4.533 50 10 EJCAHM [O-]c1ccccc1C1=NN2[C@H](C1)c1ccccc1O[C@@H]2c1ccccc1 ZINC000020070566 212099428 /nfs/dbraw/zinc/09/94/28/212099428.db2.gz ZZRHRDVRAIGEOG-DENIHFKCSA-N -1 3 342.398 4.635 50 10 EJCAHM COc1ccc([C@@H]2CC(c3ccccc3[O-])=NN2c2ccccc2)cc1 ZINC000013121715 211524149 /nfs/dbraw/zinc/52/41/49/211524149.db2.gz PEJRHVZLNICCEL-NRFANRHFSA-N -1 3 344.414 4.757 50 10 EJCAHM [O-]c1c([C@@H](Nc2ccccn2)c2ccccc2F)ccc2cccnc21 ZINC000000086416 563220394 /nfs/dbraw/zinc/22/03/94/563220394.db2.gz MUKYQISWKUJOTN-FQEVSTJZSA-N -1 3 345.377 4.676 50 10 EJCAHM CCCn1c2ccccc2nc1N[C@H](C)c1cc(Cl)ccc1[O-] ZINC000000111474 563229957 /nfs/dbraw/zinc/22/99/57/563229957.db2.gz ONMZSGUEAUWIAY-GFCCVEGCSA-N -1 3 329.831 4.978 50 10 EJCAHM CCCC(=O)N[C@@H](c1ccc(OC)cc1)c1c([O-])ccc2ccccc21 ZINC000000245288 563265783 /nfs/dbraw/zinc/26/57/83/563265783.db2.gz VGBJXXVKWAWGRC-QFIPXVFZSA-N -1 3 349.430 4.560 50 10 EJCAHM CCCC(=O)N[C@H](c1ccc(OC)cc1)c1c([O-])ccc2ccccc21 ZINC000000245294 563265807 /nfs/dbraw/zinc/26/58/07/563265807.db2.gz VGBJXXVKWAWGRC-JOCHJYFZSA-N -1 3 349.430 4.560 50 10 EJCAHM Cc1ccc2ccc([C@H](Nc3ccccn3)c3ccccc3)c([O-])c2n1 ZINC000000457912 563325269 /nfs/dbraw/zinc/32/52/69/563325269.db2.gz JXFRSLRXSBGCHN-HXUWFJFHSA-N -1 3 341.414 4.845 50 10 EJCAHM C[C@@H](Nc1ccccc1Br)c1cc(Cl)ccc1[O-] ZINC000000617617 563359426 /nfs/dbraw/zinc/35/94/26/563359426.db2.gz NFDPAWMMBUPCFV-SECBINFHSA-N -1 3 326.621 4.981 50 10 EJCAHM Cc1ccccc1[C@@H](Nc1ccccn1)c1ccc2cccnc2c1[O-] ZINC000002502839 563434601 /nfs/dbraw/zinc/43/46/01/563434601.db2.gz SPRYGMKSLFQEGD-OAQYLSRUSA-N -1 3 341.414 4.845 50 10 EJCAHM Cc1ccc2ccc([C@@H](Nc3ccccn3)c3ccsc3)c([O-])c2n1 ZINC000002502837 563434612 /nfs/dbraw/zinc/43/46/12/563434612.db2.gz PTPKJKSDOYLMPY-SFHVURJKSA-N -1 3 347.443 4.907 50 10 EJCAHM Cc1cc(NCc2cc(Cl)ccc2[O-])ccc1Br ZINC000002544776 563440279 /nfs/dbraw/zinc/44/02/79/563440279.db2.gz FCYZWVQLGLLNAW-UHFFFAOYSA-N -1 3 326.621 4.729 50 10 EJCAHM Cc1ccc(NCc2cc(Br)ccc2[O-])c(Cl)c1 ZINC000044836252 563926699 /nfs/dbraw/zinc/92/66/99/563926699.db2.gz QHOMROQKFJXKLB-UHFFFAOYSA-N -1 3 326.621 4.729 50 10 EJCAHM [O-]c1ccc(Br)cc1CNc1cccc2c1CCCC2 ZINC000044836145 563926702 /nfs/dbraw/zinc/92/67/02/563926702.db2.gz VJSSDWLXRPMBCT-UHFFFAOYSA-N -1 3 332.241 4.646 50 10 EJCAHM [O-]c1ccccc1[C@@H]1CC(c2ccccc2)=N[C@H](c2cccs2)N1 ZINC000058083316 563937313 /nfs/dbraw/zinc/93/73/13/563937313.db2.gz FPSQVQJUODRHBS-PXNSSMCTSA-N -1 3 334.444 4.676 50 10 EJCAHM [O-]c1c([C@@H](Nc2ccc(F)cc2)c2ccncc2)ccc2cccnc21 ZINC000000086438 563975894 /nfs/dbraw/zinc/97/58/94/563975894.db2.gz DTMQMKIJNNLQNC-IBGZPJMESA-N -1 3 345.377 4.676 50 10 EJCAHM [O-]c1c([C@H](Nc2nccs2)c2cccs2)ccc2cccnc21 ZINC000000141248 563987098 /nfs/dbraw/zinc/98/70/98/563987098.db2.gz HPWSXGGWTUPJSA-HNNXBMFYSA-N -1 3 339.445 4.660 50 10 EJCAHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(Cl)cc1 ZINC000101150087 564019260 /nfs/dbraw/zinc/01/92/60/564019260.db2.gz MCXGEOLQSUATLH-MHWRWJLKSA-N -1 3 346.217 4.712 50 10 EJCAHM [O-]c1ccccc1C1=NN2[C@@H](C1)c1ccccc1O[C@@H]2c1ccccc1 ZINC000006721581 564096372 /nfs/dbraw/zinc/09/63/72/564096372.db2.gz ZZRHRDVRAIGEOG-SIKLNZKXSA-N -1 3 342.398 4.635 50 10 EJCAHM Cc1ccc(C2=N[C@@H](c3ccsc3)N[C@@H](c3ccccc3[O-])C2)cc1 ZINC000006808801 564098409 /nfs/dbraw/zinc/09/84/09/564098409.db2.gz VABRGHFNLVWTAD-TZIWHRDSSA-N -1 3 348.471 4.985 50 10 EJCAHM [O-]c1ccccc1C1=NN(c2ccccc2)[C@H](c2ccc(F)cc2)C1 ZINC000013121745 564136034 /nfs/dbraw/zinc/13/60/34/564136034.db2.gz AZFVNSILTBVJIL-FQEVSTJZSA-N -1 3 332.378 4.887 50 10 EJCAHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(Cl)cc1 ZINC000095471537 564141237 /nfs/dbraw/zinc/14/12/37/564141237.db2.gz GTZDDMRKYMXEAJ-YBEGLDIGSA-N -1 3 346.217 4.712 50 10 EJCAHM CCCCC(=O)N[C@@H](c1ccc(C)cc1)c1ccc2cccnc2c1[O-] ZINC000002476462 564149751 /nfs/dbraw/zinc/14/97/51/564149751.db2.gz UBVYZLHMQLZBBN-FQEVSTJZSA-N -1 3 348.446 4.645 50 10 biogenic EJCAHM [O-]c1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 ZINC000004164934 210136265 /nfs/dbraw/zinc/13/62/65/210136265.db2.gz FKUCTQLWKBYBAP-OXJNMPFZSA-N -1 3 348.427 4.696 50 10 EJCAHM Cc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4[O-])=NN32)o1 ZINC000010215210 211153215 /nfs/dbraw/zinc/15/32/15/211153215.db2.gz AXMBZNVELOOBPB-LAUBAEHRSA-N -1 3 346.386 4.536 50 10 EJCAHM [O-]c1ccc(Cl)cc1C1=NN[C@H](c2ccc(Cl)cc2Cl)C1 ZINC000005023411 210365430 /nfs/dbraw/zinc/36/54/30/210365430.db2.gz ZJQBOCJNMDGEBH-ZDUSSCGKSA-N -1 3 341.625 4.791 50 10 EJCAHM C[C@@H](Nc1cccc(Br)c1)c1cc(Cl)ccc1[O-] ZINC000000617471 563359490 /nfs/dbraw/zinc/35/94/90/563359490.db2.gz UUJROZNSAIIXMR-SECBINFHSA-N -1 3 326.621 4.981 50 10 EJCAHM [O-]c1ccc(Br)cc1CNc1ccc(F)c(Cl)c1 ZINC000000732346 563363022 /nfs/dbraw/zinc/36/30/22/563363022.db2.gz SRGIFNJUTUTAEL-UHFFFAOYSA-N -1 3 330.584 4.559 50 10 EJCAHM O=C1N=C(c2ccccc2)S/C1=C\c1c([O-])ccc2ccccc21 ZINC000003182969 563475982 /nfs/dbraw/zinc/47/59/82/563475982.db2.gz MWLKZFPMIAJJEJ-PDGQHHTCSA-N -1 3 331.396 4.607 50 10 EJCAHM Cc1cc2n(n1)[C@H](c1c([O-])ccc3ccccc31)Nc1ccccc1-2 ZINC000001430287 564066946 /nfs/dbraw/zinc/06/69/46/564066946.db2.gz QTGBBSHOQWLIRJ-OAQYLSRUSA-N -1 3 327.387 4.690 50 10 EJCAHM CCC(CC)C(=O)N1N=C(c2ccccc2[O-])C[C@@H]1c1ccccc1 ZINC000012779283 564069721 /nfs/dbraw/zinc/06/97/21/564069721.db2.gz XJWXOIVMILAIKZ-LJQANCHMSA-N -1 3 336.435 4.506 50 10 EJCAHM [O-]c1ccccc1C1=NN(c2ccccc2)[C@@H](c2ccc(F)cc2)C1 ZINC000013121746 564136027 /nfs/dbraw/zinc/13/60/27/564136027.db2.gz AZFVNSILTBVJIL-HXUWFJFHSA-N -1 3 332.378 4.887 50 10 EJCAHM [O-]c1c(CN2CCC[C@@H](C(F)(F)F)C2)cc(Cl)c2ccccc12 ZINC000008392581 564165028 /nfs/dbraw/zinc/16/50/28/564165028.db2.gz XBTNJFMNSLNQLH-GFCCVEGCSA-N -1 3 343.776 4.973 50 10 EJCAHM [O-]c1ccc2ncccc2c1[C@@H](Nc1ccccn1)c1ccc(F)cc1 ZINC000004841207 210296094 /nfs/dbraw/zinc/29/60/94/210296094.db2.gz TUGRAKNQRVNNEC-NRFANRHFSA-N -1 3 345.377 4.676 50 10 EJCAHM [O-]c1c([C@@H](Nc2ccccn2)c2ccc(F)cc2)ccc2cccnc21 ZINC000000086371 563220488 /nfs/dbraw/zinc/22/04/88/563220488.db2.gz ZFIFSEVGGSGLQA-IBGZPJMESA-N -1 3 345.377 4.676 50 10 EJCAHM CCC(=O)N[C@@H](c1ccc(Cl)cc1)c1c([O-])ccc2ccccc21 ZINC000002873316 563459424 /nfs/dbraw/zinc/45/94/24/563459424.db2.gz QXRCDQWIDPPQSL-FQEVSTJZSA-N -1 3 339.822 4.814 50 10 EJCAHM [O-]c1c([C@H](Nc2ccc(F)cc2)c2ccncc2)ccc2cccnc21 ZINC000000086426 563975883 /nfs/dbraw/zinc/97/58/83/563975883.db2.gz DTMQMKIJNNLQNC-LJQANCHMSA-N -1 3 345.377 4.676 50 10 EJCAHM Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=Nc1ccccc1 ZINC000101114469 564019211 /nfs/dbraw/zinc/01/92/11/564019211.db2.gz UOHGRWLGYAWDSP-XMHGGMMESA-N -1 3 327.387 4.558 50 10 EJCAHM Cc1ccc(C2=N[C@@H](c3cccs3)N[C@@H](c3ccccc3[O-])C2)cc1 ZINC000058083285 564157489 /nfs/dbraw/zinc/15/74/89/564157489.db2.gz BYGXIKGRRXZLGV-WIYYLYMNSA-N -1 3 348.471 4.985 50 10 EJCAHM Cc1cccc(N[C@H](c2ccncc2)c2ccc3cccnc3c2[O-])c1 ZINC000021729028 212245344 /nfs/dbraw/zinc/24/53/44/212245344.db2.gz FVCMCXLGIRHVRA-HXUWFJFHSA-N -1 3 341.414 4.845 50 10 EJCAHM [O-]c1c([C@H](Nc2ccccn2)c2cccs2)ccc2cccnc21 ZINC000019851363 212076421 /nfs/dbraw/zinc/07/64/21/212076421.db2.gz ICJKSTJCIAGPIS-SFHVURJKSA-N -1 3 333.416 4.598 50 10 biogenic EJCAHM [O-]c1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN21 ZINC000000086968 563220821 /nfs/dbraw/zinc/22/08/21/563220821.db2.gz FKUCTQLWKBYBAP-OXQOHEQNSA-N -1 3 348.427 4.696 50 10 EJCAHM Cc1ccccc1[C@H](Nc1ccccn1)c1ccc2cccnc2c1[O-] ZINC000002502838 563434523 /nfs/dbraw/zinc/43/45/23/563434523.db2.gz SPRYGMKSLFQEGD-NRFANRHFSA-N -1 3 341.414 4.845 50 10 EJCAHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cccc(Cl)c1 ZINC000015134518 563778648 /nfs/dbraw/zinc/77/86/48/563778648.db2.gz AZPPAIHEFRNDJU-WQRHYEAKSA-N -1 3 339.826 4.675 50 10 EJCAHM CC(C)[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3[O-])=NN21 ZINC000006721627 564096388 /nfs/dbraw/zinc/09/63/88/564096388.db2.gz VNEUPUUSNNQQEZ-QFBILLFUSA-N -1 3 342.826 4.571 50 10 EJCAHM CN(Cc1nc2ccccc2s1)Cc1c([O-])ccc2ccccc21 ZINC000057553824 564154923 /nfs/dbraw/zinc/15/49/23/564154923.db2.gz AEUWKLCRKDVZPP-UHFFFAOYSA-N -1 3 334.444 4.787 50 10 EJCAHM Cc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4[O-])=NN32)o1 ZINC000010215215 564175131 /nfs/dbraw/zinc/17/51/31/564175131.db2.gz AXMBZNVELOOBPB-UWJYYQICSA-N -1 3 346.386 4.536 50 10 EJCAHM [O-]c1ccccc1C1=NN2[C@@H](C1)c1ccccc1O[C@@H]2c1cccs1 ZINC000102907251 219240950 /nfs/dbraw/zinc/24/09/50/219240950.db2.gz SUEDMBTZTFQXGD-OXJNMPFZSA-N -1 3 348.427 4.696 50 10 EJCAHM CC[C@H]1CCCCN1Cc1c([O-])c(Cl)cc2c(C)c(C)c(=O)oc21 ZINC000020292098 212116287 /nfs/dbraw/zinc/11/62/87/212116287.db2.gz RGSPHZMFORVAPR-ZDUSSCGKSA-N -1 3 349.858 4.533 50 10 EJCAHM [O-]c1ccc(Br)cc1CNc1cccc(C(F)(F)F)c1 ZINC000000087493 563221193 /nfs/dbraw/zinc/22/11/93/563221193.db2.gz CYNXHIKETOAAPK-UHFFFAOYSA-N -1 3 346.146 4.786 50 10 EJCAHM Cc1ccc([C@@H](NC(=O)C(C)C)c2c([O-])ccc3ccccc32)cc1 ZINC000000446389 563317312 /nfs/dbraw/zinc/31/73/12/563317312.db2.gz ATNBYMSGDQQTHO-OAQYLSRUSA-N -1 3 333.431 4.715 50 10 EJCAHM [O-]c1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 ZINC000004164937 563496481 /nfs/dbraw/zinc/49/64/81/563496481.db2.gz FKUCTQLWKBYBAP-JXFKEZNVSA-N -1 3 348.427 4.696 50 10 EJCAHM [O-]c1ccccc1[C@H]1CC(c2ccccc2)=N[C@H](c2cccs2)N1 ZINC000058083325 563937295 /nfs/dbraw/zinc/93/72/95/563937295.db2.gz FPSQVQJUODRHBS-XLIONFOSSA-N -1 3 334.444 4.676 50 10 EJCAHM [O-]c1c([C@@H](Nc2ccccc2)c2ccccn2)ccc2cccnc21 ZINC000000125998 563986842 /nfs/dbraw/zinc/98/68/42/563986842.db2.gz ZFGVIHXNMJUQJB-HXUWFJFHSA-N -1 3 327.387 4.537 50 10 EJCAHM [O-]c1c([C@@H](Nc2ccccn2)c2cccc(F)c2)ccc2cccnc21 ZINC000005932294 564057082 /nfs/dbraw/zinc/05/70/82/564057082.db2.gz SVVYTUGDBBGVBU-IBGZPJMESA-N -1 3 345.377 4.676 50 10 EJCAHM [O-]c1ccccc1C1=NN2[C@@H](C1)c1ccccc1O[C@H]2c1ccccc1 ZINC000006721582 564096355 /nfs/dbraw/zinc/09/63/55/564096355.db2.gz ZZRHRDVRAIGEOG-UGKGYDQZSA-N -1 3 342.398 4.635 50 10 EJCAHM Cc1ccc(C2=N[C@H](c3ccsc3)N[C@H](c3ccccc3[O-])C2)cc1 ZINC000006808798 564098421 /nfs/dbraw/zinc/09/84/21/564098421.db2.gz VABRGHFNLVWTAD-FPOVZHCZSA-N -1 3 348.471 4.985 50 10 EJCAHM [O-]c1c(CN2CCC[C@H](C(F)(F)F)C2)cc(Cl)c2ccccc12 ZINC000008392578 564165018 /nfs/dbraw/zinc/16/50/18/564165018.db2.gz XBTNJFMNSLNQLH-LBPRGKRZSA-N -1 3 343.776 4.973 50 10 EJCAHM Cc1ccc(-c2cnc(NCc3cc(Cl)ccc3[O-])n2C)cc1C ZINC000004678813 210243987 /nfs/dbraw/zinc/24/39/87/210243987.db2.gz WPVNQLSZAVUWHH-UHFFFAOYSA-N -1 3 341.842 4.675 50 10 EJCAHM [O-]c1c([C@@H](Nc2ccccn2)c2ccccc2)ccc2cccnc21 ZINC000022911740 212332364 /nfs/dbraw/zinc/33/23/64/212332364.db2.gz WHPVVFZPXKODBB-IBGZPJMESA-N -1 3 327.387 4.537 50 10 in-vitro EJCAHM [O-]c1c([C@H](Nc2ccccn2)c2ccccc2)ccc2cccnc21 ZINC000022911742 212332797 /nfs/dbraw/zinc/33/27/97/212332797.db2.gz WHPVVFZPXKODBB-LJQANCHMSA-N -1 3 327.387 4.537 50 10 in-vitro EJCAHM Cc1ccc2ccc([C@@H](Nc3ccccn3)c3cccs3)c([O-])c2n1 ZINC000021486987 212226599 /nfs/dbraw/zinc/22/65/99/212226599.db2.gz ZHKMFXSAMQTNMX-LJQANCHMSA-N -1 3 347.443 4.907 50 10 EJCAHM C[C@H](Nc1cccc(Br)c1)c1cc(Cl)ccc1[O-] ZINC000000617470 563359196 /nfs/dbraw/zinc/35/91/96/563359196.db2.gz UUJROZNSAIIXMR-VIFPVBQESA-N -1 3 326.621 4.981 50 10 EJCAHM C[C@@H](Nc1ccc(Br)cc1)c1ccc(Cl)cc1[O-] ZINC000000554540 563345087 /nfs/dbraw/zinc/34/50/87/563345087.db2.gz LTVJFIQTZKTLRS-SECBINFHSA-N -1 3 326.621 4.981 50 10 EJCAHM Cc1ccnc(N[C@H](c2cccs2)c2ccc3cccnc3c2[O-])c1 ZINC000013062712 563686842 /nfs/dbraw/zinc/68/68/42/563686842.db2.gz DGZVJIWHPPXOQV-IBGZPJMESA-N -1 3 347.443 4.907 50 10 EJCAHM Cc1[n-]n(-c2ccccc2)c(=S)c1C=Nc1cccc2cccnc21 ZINC000013739404 563719987 /nfs/dbraw/zinc/71/99/87/563719987.db2.gz JZBONCSTLOFRIJ-LGMDPLHJSA-N -1 3 344.443 4.754 50 10 EJCAHM [O-]c1ccccc1[C@@H]1CC(c2ccccc2)=N[C@@H](c2cccs2)N1 ZINC000058083320 563937292 /nfs/dbraw/zinc/93/72/92/563937292.db2.gz FPSQVQJUODRHBS-FXAWDEMLSA-N -1 3 334.444 4.676 50 10 EJCAHM [O-]c1c([C@H](Nc2nccs2)c2ccccc2)ccc2cccnc21 ZINC000000086133 563975891 /nfs/dbraw/zinc/97/58/91/563975891.db2.gz NQYFDGQDVDDGGJ-MRXNPFEDSA-N -1 3 333.416 4.598 50 10 EJCAHM [O-]c1c([C@@H](Nc2nccs2)c2cccs2)ccc2cccnc21 ZINC000000141250 563987089 /nfs/dbraw/zinc/98/70/89/563987089.db2.gz HPWSXGGWTUPJSA-OAHLLOKOSA-N -1 3 339.445 4.660 50 10 EJCAHM [O-]c1ccccc1C1=NN2[C@H](C1)c1ccccc1O[C@@H]2c1cccs1 ZINC000102907253 219240868 /nfs/dbraw/zinc/24/08/68/219240868.db2.gz SUEDMBTZTFQXGD-OXQOHEQNSA-N -1 3 348.427 4.696 50 10 EJCAHM [O-]c1c([C@@H](Nc2nccs2)c2ccccc2)ccc2cccnc21 ZINC000000086125 209410701 /nfs/dbraw/zinc/41/07/01/209410701.db2.gz NQYFDGQDVDDGGJ-INIZCTEOSA-N -1 3 333.416 4.598 50 10 EJCAHM Cc1cccc(N[C@@H](c2ccncc2)c2ccc3cccnc3c2[O-])c1 ZINC000021729024 212246268 /nfs/dbraw/zinc/24/62/68/212246268.db2.gz FVCMCXLGIRHVRA-FQEVSTJZSA-N -1 3 341.414 4.845 50 10 EJCAHM [O-]c1ccc2ncccc2c1[C@@H](Nc1ccccn1)c1ccccc1F ZINC000004842880 210295636 /nfs/dbraw/zinc/29/56/36/210295636.db2.gz XUTXXCHFSRVQRJ-NRFANRHFSA-N -1 3 345.377 4.676 50 10 EJCAHM CCCC(=O)N[C@@H](c1ccc(C)cc1)c1c([O-])ccc2ccccc21 ZINC000000446484 563317384 /nfs/dbraw/zinc/31/73/84/563317384.db2.gz PAZAAPXEZGHLNW-QFIPXVFZSA-N -1 3 333.431 4.860 50 10 EJCAHM [O-]c1ccc(Br)cc1CNc1cccc(Cl)c1F ZINC000044836224 563926707 /nfs/dbraw/zinc/92/67/07/563926707.db2.gz FWRWFWLHSIZJFT-UHFFFAOYSA-N -1 3 330.584 4.559 50 10 EJCAHM O=C(N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21)c1ccco1 ZINC000000123752 563986862 /nfs/dbraw/zinc/98/68/62/563986862.db2.gz KUQOSPYLOUQZDY-NRFANRHFSA-N -1 3 343.382 4.658 50 10 EJCAHM CCOC(=O)c1[n-]c2ccc(F)cc2c1/N=N/N1CCCC(C)(C)C1 ZINC000000507419 564019713 /nfs/dbraw/zinc/01/97/13/564019713.db2.gz KJBFBCNIYLJEIB-QURGRASLSA-N -1 3 346.406 4.604 50 10 EJCAHM Cc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4[O-])=NN32)o1 ZINC000102907265 564020929 /nfs/dbraw/zinc/02/09/29/564020929.db2.gz AXMBZNVELOOBPB-UTKZUKDTSA-N -1 3 346.386 4.536 50 10 EJCAHM C[C@@H](c1ccccc1[O-])N(C)Cc1csc(-c2ccccc2F)n1 ZINC000089909756 564115173 /nfs/dbraw/zinc/11/51/73/564115173.db2.gz KVTWOQVWJLYOHE-ZDUSSCGKSA-N -1 3 342.439 4.848 50 10 EJCAHM CCCCC(=O)N[C@H](c1ccc(C)cc1)c1ccc2cccnc2c1[O-] ZINC000002476463 564149762 /nfs/dbraw/zinc/14/97/62/564149762.db2.gz UBVYZLHMQLZBBN-HXUWFJFHSA-N -1 3 348.446 4.645 50 10 biogenic EJCAHM