smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC=C([O-])c1cccc(Oc2ccc(C(F)(F)F)c(F)c2)c1 ZINC000004105356 181073923 /nfs/dbraw/zinc/07/39/23/181073923.db2.gz HXGMAEVNXXCMRX-UHFFFAOYSA-N -1 3 323.245 4.733 50 30 DJEAHM COc1cc(/C=C/C(=O)c2ccc(C)c(C)c2)cc(Cl)c1[O-] ZINC000005129028 181207203 /nfs/dbraw/zinc/20/72/03/181207203.db2.gz QKAKHDNEGRQSOJ-FNORWQNLSA-N -1 3 316.784 4.567 50 30 DJEAHM [O-]c1ccc(/C=N/c2ccccc2/N=C/c2ccc(O)cc2)cc1 ZINC000059457229 184138902 /nfs/dbraw/zinc/13/89/02/184138902.db2.gz OIKUWXTZBMCQSJ-JFMUQQRKSA-N -1 3 316.360 4.599 50 30 DJEAHM CC(=N[O-])c1ccc2c(c1)c1cc(C(C)=NO)ccc1n2C(C)C ZINC000252467672 257213312 /nfs/dbraw/zinc/21/33/12/257213312.db2.gz ZWDYDBRHTBUPFL-UHFFFAOYSA-N -1 3 323.396 4.772 50 30 DJEAHM [O-]c1ccc(Cl)cc1/C=N/c1cccc(OC(F)(F)F)c1 ZINC000100037474 563544944 /nfs/dbraw/zinc/54/49/44/563544944.db2.gz YSNBQDSCQYTXHN-UFWORHAWSA-N -1 3 315.678 4.695 50 30 DJEAHM C/C(=N\[O-])c1sc(Nc2ccc(Cl)cc2Cl)nc1C ZINC000100684198 563552824 /nfs/dbraw/zinc/55/28/24/563552824.db2.gz SANLGAUFQDQWOT-REZTVBANSA-N -1 3 316.213 4.700 50 30 DJEAHM CCCCCCCCCC(=O)Nc1ccccc1/C(C)=N/[O-] ZINC000100925835 563962047 /nfs/dbraw/zinc/96/20/47/563962047.db2.gz UGJLMUMSMQZCMR-HMMYKYKNSA-N -1 3 304.434 4.964 50 30 DJEAHM [O-]c1ccccc1/C=N/c1nc(-c2ccccc2Cl)cs1 ZINC000000130218 563221751 /nfs/dbraw/zinc/22/17/51/563221751.db2.gz OUQBSPICEVZPGT-GIJQJNRQSA-N -1 3 314.797 4.920 50 30 DJEAHM Cc1ccc(/N=C/c2cc(Br)ccc2[O-])cc1Cl ZINC000086040454 563522066 /nfs/dbraw/zinc/52/20/66/563522066.db2.gz CRQMYWJWTAPQRY-CAOOACKPSA-N -1 3 324.605 4.867 50 30 DJEAHM Cc1ccc(/N=C/c2cc(Br)ccc2[O-])c(C)c1 ZINC000100031213 563544987 /nfs/dbraw/zinc/54/49/87/563544987.db2.gz ATQUIEPFSWEXFW-RQZCQDPDSA-N -1 3 304.187 4.522 50 30 DJEAHM CC(=N[N-]c1nc2ccccc2o1)c1ccc2ccccc2c1 ZINC000245246801 563881668 /nfs/dbraw/zinc/88/16/68/563881668.db2.gz OKTAXBZYYPFDIV-UHFFFAOYSA-N -1 3 301.349 4.817 50 30 DJEAHM Cc1ccc([O-])c(N=Cc2cc(Cc3ccccc3)ccc2O)c1 ZINC000252624729 563919303 /nfs/dbraw/zinc/91/93/03/563919303.db2.gz PTZNHGBOTKVQLF-UHFFFAOYSA-N -1 3 317.388 4.748 50 30 DJEAHM Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Cl)cc(Cl)c1)O2 ZINC000072238408 191081523 /nfs/dbraw/zinc/08/15/23/191081523.db2.gz RFAJNPXOUMVVDT-NSIKDUERSA-N -1 3 321.159 4.624 50 30 DJEAHM N#Cc1ccsc1[N-]C(=O)c1sc2ccccc2c1Cl ZINC000003405978 181015717 /nfs/dbraw/zinc/01/57/17/181015717.db2.gz MQLFHFOKWSKGRM-UHFFFAOYSA-N -1 3 318.810 4.740 50 30 DJEAHM [O-]c1ccccc1/C=N/c1ccc(/N=C/c2ccccc2O)cc1 ZINC000016891020 182062214 /nfs/dbraw/zinc/06/22/14/182062214.db2.gz CJTQTLHLELHKEM-JFMUQQRKSA-N -1 3 316.360 4.599 50 30 DJEAHM C/C(=N\C(c1ccccc1)c1ccccc1)c1ccccc1[O-] ZINC000013468493 563381951 /nfs/dbraw/zinc/38/19/51/563381951.db2.gz KJZQYFQDDZYLIH-CJLVFECKSA-N -1 3 301.389 4.991 50 30 DJEAHM [O-]c1ccc(Cl)cc1/C=N/Cc1cccc(C(F)(F)F)c1 ZINC000044835614 563462337 /nfs/dbraw/zinc/46/23/37/563462337.db2.gz KSOMPIIQQMMGQD-AWQFTUOYSA-N -1 3 313.706 4.684 50 30 DJEAHM Cc1c(Cl)cccc1N=Cc1cc(Br)ccc1[O-] ZINC000252462948 563915333 /nfs/dbraw/zinc/91/53/33/563915333.db2.gz XQOUXWFMSZTVPN-UHFFFAOYSA-N -1 3 324.605 4.867 50 30 DJEAHM [O-]c1ccccc1N=Cc1ccc(OCc2ccccc2)cc1 ZINC000252462062 563915373 /nfs/dbraw/zinc/91/53/73/563915373.db2.gz PLUJDTXBRWAEHY-UHFFFAOYSA-N -1 3 303.361 4.722 50 30 DJEAHM COc1cc(C(=O)/C=C\c2ccc(Cl)cc2Cl)ccc1[O-] ZINC000096792746 185388578 /nfs/dbraw/zinc/38/85/78/185388578.db2.gz BYOPLBKJBNAGFZ-UTCJRWHESA-N -1 3 323.175 4.604 50 30 DJEAHM CCCCCCc1cc(/C(C)=N/[O-])c(O)cc1OCCCC ZINC000005418478 181241383 /nfs/dbraw/zinc/24/13/83/181241383.db2.gz AHALITSFNLXVMY-XMHGGMMESA-N -1 3 307.434 4.892 50 30 DJEAHM CCOc1cc(/C=N/[O-])ccc1OCc1cccc2ccccc21 ZINC000016689188 520644102 /nfs/dbraw/zinc/64/41/02/520644102.db2.gz IQAIVSSNQSYUFF-FYJGNVAPSA-N -1 3 321.376 4.626 50 30 DJEAHM CCN(CC)c1ccc(/C=N/c2cccc(Cl)c2C)c([O-])c1 ZINC000000065802 563212437 /nfs/dbraw/zinc/21/24/37/563212437.db2.gz HFYBLVCYWMCUAN-UDWIEESQSA-N -1 3 316.832 4.951 50 30 DJEAHM Cc1ccc(/N=C/c2cc(Br)ccc2[O-])cc1C ZINC000000100452 563216958 /nfs/dbraw/zinc/21/69/58/563216958.db2.gz QOOGZLHLUQMLLX-RQZCQDPDSA-N -1 3 304.187 4.522 50 30 DJEAHM [O-]c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)c(O)c1 ZINC000000286736 563236010 /nfs/dbraw/zinc/23/60/10/563236010.db2.gz ZNOHUXQXCKUCRP-DEDYPNTBSA-N -1 3 304.349 4.592 50 30 DJEAHM [O-]c1cc(O)ccc1/C=N/c1ccc(Nc2ccccc2)cc1 ZINC000000286736 563236012 /nfs/dbraw/zinc/23/60/12/563236012.db2.gz ZNOHUXQXCKUCRP-DEDYPNTBSA-N -1 3 304.349 4.592 50 30 DJEAHM [O-]c1ccc(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)cc1 ZINC000013126345 563378204 /nfs/dbraw/zinc/37/82/04/563378204.db2.gz PLHSUBNFTVCBGZ-FYJGNVAPSA-N -1 3 313.360 4.686 50 30 DJEAHM CCCn1c2ccccc2nc1/N=C/c1cc(Cl)ccc1[O-] ZINC000000499871 563652475 /nfs/dbraw/zinc/65/24/75/563652475.db2.gz MJRIVPZDCZOEOV-YBFXNURJSA-N -1 3 313.788 4.556 50 30 DJEAHM C(=N[N-]c1nc2ccccc2o1)c1ccc(-c2ccccc2)cc1 ZINC000252492016 563905888 /nfs/dbraw/zinc/90/58/88/563905888.db2.gz MBAIITUQYYRRTC-UHFFFAOYSA-N -1 3 313.360 4.941 50 30 DJEAHM [O-]c1ccc(N=Cc2ccccc2OCc2ccccc2)cc1 ZINC000252461484 563915386 /nfs/dbraw/zinc/91/53/86/563915386.db2.gz MTQKAJBHWYYLNW-UHFFFAOYSA-N -1 3 303.361 4.722 50 30 DJEAHM [O-]c1ccc2ccccc2c1C=Nc1nc2c(s1)CCCC2 ZINC000252605814 563917550 /nfs/dbraw/zinc/91/75/50/563917550.db2.gz GMOQZXFQYPFUDV-UHFFFAOYSA-N -1 3 308.406 4.631 50 30 DJEAHM CC1(C)CC(=O)C2=C(C1)Oc1cc([O-])ccc1[C@@H]2c1ccccc1 ZINC000000546951 180819320 /nfs/dbraw/zinc/81/93/20/180819320.db2.gz GLNCIYCFPXALQD-IBGZPJMESA-N -1 3 320.388 4.560 50 30 DJEAHM CCCc1ccc([O-])c(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000004603286 181129164 /nfs/dbraw/zinc/12/91/64/181129164.db2.gz CCPWPSJSHMHOOZ-CFEGVOTKSA-N -1 3 310.353 4.669 50 30 DJEAHM CCSc1nc2ccc(/N=C/c3ccccc3[O-])cc2s1 ZINC000017125636 182076164 /nfs/dbraw/zinc/07/61/64/182076164.db2.gz PQGONUADXMGPFP-LICLKQGHSA-N -1 3 314.435 4.865 50 30 DJEAHM CCc1cc(C#N)c([N-]C(=O)c2csc(C(C)(C)C)n2)s1 ZINC000330443612 334785471 /nfs/dbraw/zinc/78/54/71/334785471.db2.gz QDJBSHQLGYLGPR-UHFFFAOYSA-N -1 3 319.455 4.572 50 30 DJEAHM COc1ccc(/N=C/c2c3c(ccc2[O-])oc2c3CCCC2)cc1 ZINC000000090223 563528177 /nfs/dbraw/zinc/52/81/77/563528177.db2.gz UYOZJBQBUZIITG-CIAFOILYSA-N -1 3 321.376 4.776 50 30 DJEAHM Cc1ccc(/N=C/c2ccccc2[O-])c(C(=O)c2ccccc2)c1 ZINC000000509322 563658607 /nfs/dbraw/zinc/65/86/07/563658607.db2.gz HIWSRMLLXOZKPD-HYARGMPZSA-N -1 3 315.372 4.682 50 30 DJEAHM [O-]c1ccccc1N=Cc1ccc(C=Nc2ccccc2O)cc1 ZINC000254765743 563784949 /nfs/dbraw/zinc/78/49/49/563784949.db2.gz VVMRPNQOQNNHGI-UHFFFAOYSA-N -1 3 316.360 4.599 50 30 DJEAHM [O-]c1ccccc1C=Nc1ccc(Br)c(Cl)c1 ZINC000252460117 568413668 /nfs/dbraw/zinc/41/36/68/568413668.db2.gz BTIKBZCOYZPJEX-UHFFFAOYSA-N -1 3 310.578 4.559 50 30 DJEAHM COc1cc(C(=O)/C=C\c2c(Cl)cccc2Cl)ccc1[O-] ZINC000096792754 185388554 /nfs/dbraw/zinc/38/85/54/185388554.db2.gz LVQLXMCWKYYCDU-VURMDHGXSA-N -1 3 323.175 4.604 50 30 DJEAHM CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)N[O-] ZINC000071769642 191030285 /nfs/dbraw/zinc/03/02/85/191030285.db2.gz MDWPVMMXTUXEQA-KQPPXVQYSA-N -1 3 313.482 4.500 50 30 DJEAHM [O-]c1ccc(Cl)cc1C=NNc1cccc(C(F)(F)F)c1 ZINC000004323701 181097972 /nfs/dbraw/zinc/09/79/72/181097972.db2.gz WNBPCDNTLWHCBL-UFWORHAWSA-N -1 3 314.694 4.510 50 30 DJEAHM O=C1c2ccccc2S/C1=C\c1c([O-])ccc2ccccc21 ZINC000013564586 563383244 /nfs/dbraw/zinc/38/32/44/563383244.db2.gz RLZSTASUMRSQME-WQRHYEAKSA-N -1 3 304.370 4.875 50 30 DJEAHM Cc1cccc(Cl)c1/N=C/c1cc(Br)ccc1[O-] ZINC000044835869 563462421 /nfs/dbraw/zinc/46/24/21/563462421.db2.gz PZUGAODUNFLVJW-CAOOACKPSA-N -1 3 324.605 4.867 50 30 DJEAHM [O-]c1ccc(Br)cc1/C=N/c1ccccc1Cl ZINC000096068551 563532226 /nfs/dbraw/zinc/53/22/26/563532226.db2.gz JTZYREHINFJETQ-LZYBPNLTSA-N -1 3 310.578 4.559 50 30 DJEAHM [O-]c1ccc(Br)cc1/C=N/c1ccc(Cl)cc1 ZINC000100010398 563544517 /nfs/dbraw/zinc/54/45/17/563544517.db2.gz VSAVFQLPHIEAFP-LZYBPNLTSA-N -1 3 310.578 4.559 50 30 DJEAHM Cc1cccc(/N=C/c2cc(Br)ccc2[O-])c1C ZINC000100145877 563546988 /nfs/dbraw/zinc/54/69/88/563546988.db2.gz XBAPKUAREKAUII-RQZCQDPDSA-N -1 3 304.187 4.522 50 30 DJEAHM CCOc1cc(OC)ccc1/N=C/c1c([O-])ccc2ccccc21 ZINC000100220557 563547939 /nfs/dbraw/zinc/54/79/39/563547939.db2.gz JFERKLKITYLVPJ-FYJGNVAPSA-N -1 3 321.376 4.703 50 30 DJEAHM [O-]c1ccccc1/C=N/c1ccc2c(c1)ncn2C1CCCCC1 ZINC000000548340 563669490 /nfs/dbraw/zinc/66/94/90/563669490.db2.gz ZQDXRYXOUAQPHK-FYJGNVAPSA-N -1 3 319.408 4.998 50 30 DJEAHM Cc1ccc(/N=C\c2cc(Cl)ccc2[O-])c(Br)c1 ZINC000044835791 563684671 /nfs/dbraw/zinc/68/46/71/563684671.db2.gz QPHFOSXTAAHXIF-IUXPMGMMSA-N -1 3 324.605 4.867 50 30 DJEAHM Cc1ccc2nsnc2c1/N=C/c1c([O-])ccc2ccccc21 ZINC000002756720 563940607 /nfs/dbraw/zinc/94/06/07/563940607.db2.gz LHTWUEJFOKEFTD-VXLYETTFSA-N -1 3 319.389 4.609 50 30 DJEAHM C=CCn1c(-c2ccc(C)cc2)csc1=Nc1cccc([O-])c1 ZINC000252666785 568421167 /nfs/dbraw/zinc/42/11/67/568421167.db2.gz CGMUTRPRDFHAOC-UHFFFAOYSA-N -1 3 322.433 4.649 50 30 DJEAHM Cc1cc([N+](=O)[O-])ccc1/N=C/c1c([O-])ccc2ccccc12 ZINC000004187302 181083488 /nfs/dbraw/zinc/08/34/88/181083488.db2.gz PTDBNXDGLGOFOQ-YBFXNURJSA-N -1 3 306.321 4.513 50 30 DJEAHM [O-]c1ccc(Cl)cc1C(=NNc1ccccc1)c1ccccc1 ZINC000005584434 181260811 /nfs/dbraw/zinc/26/08/11/181260811.db2.gz CHXRDWAXPIFQRM-ZBJSNUHESA-N -1 3 322.795 4.910 50 30 DJEAHM C=CCn1c(-c2ccc(C)cc2)cs/c1=N\c1cccc([O-])c1 ZINC000016804917 182060433 /nfs/dbraw/zinc/06/04/33/182060433.db2.gz CGMUTRPRDFHAOC-VXPUYCOJSA-N -1 3 322.433 4.649 50 30 DJEAHM [O-]c1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1O ZINC000018177229 182096590 /nfs/dbraw/zinc/09/65/90/182096590.db2.gz HXFYGSOGECBSOY-JFMUQQRKSA-N -1 3 316.360 4.599 50 30 DJEAHM Cc1cccc(C)c1/N=C/c1cc(Br)ccc1[O-] ZINC000000484674 563262784 /nfs/dbraw/zinc/26/27/84/563262784.db2.gz UJJPCHCFMVNJAI-RQZCQDPDSA-N -1 3 304.187 4.522 50 30 DJEAHM Cc1n[nH]c(C)c1Sc1ccccc1/N=C/c1ccccc1[O-] ZINC000013477530 563382164 /nfs/dbraw/zinc/38/21/64/563382164.db2.gz ZEIKCGRXNLRLPI-YBFXNURJSA-N -1 3 323.421 4.634 50 30 DJEAHM Cc1cc([O-])c(/N=C/c2ccc(Br)cc2)cc1C ZINC000070461128 563497821 /nfs/dbraw/zinc/49/78/21/563497821.db2.gz SFLCUNUSTCGMHU-RQZCQDPDSA-N -1 3 304.187 4.522 50 30 DJEAHM C/C(=N\O)c1ccc2c(c1)c1cc(/C(C)=N\[O-])ccc1n2C(C)C ZINC000100723989 563599566 /nfs/dbraw/zinc/59/95/66/563599566.db2.gz ZWDYDBRHTBUPFL-AYRZQKSOSA-N -1 3 323.396 4.772 50 30 DJEAHM C/C(=N\[O-])c1ccc2c(c1)c1cc(/C(C)=N\O)ccc1n2C(C)C ZINC000100723989 563599569 /nfs/dbraw/zinc/59/95/69/563599569.db2.gz ZWDYDBRHTBUPFL-AYRZQKSOSA-N -1 3 323.396 4.772 50 30 DJEAHM Cc1cc(C)cc(N=Cc2cc(Br)ccc2[O-])c1 ZINC000252461269 563915235 /nfs/dbraw/zinc/91/52/35/563915235.db2.gz LSHWTUXNKVBZRA-UHFFFAOYSA-N -1 3 304.187 4.522 50 30 DJEAHM COc1ccc(-c2nc(/N=C/c3ccccc3[O-])sc2C)cc1 ZINC000009434967 563955959 /nfs/dbraw/zinc/95/59/59/563955959.db2.gz HVTUEXVBPZJGQA-YBFXNURJSA-N -1 3 324.405 4.583 50 30 DJEAHM [O-]c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1 ZINC000017950158 182088505 /nfs/dbraw/zinc/08/85/05/182088505.db2.gz XVNUURWWXPJMFN-KGENOOAVSA-N -1 3 303.361 4.722 50 30 DJEAHM Cc1cc(/N=C/c2cc(Cl)ccc2[O-])ccc1Br ZINC000100037449 256559773 /nfs/dbraw/zinc/55/97/73/256559773.db2.gz ASYCIKGZRVETHB-CAOOACKPSA-N -1 3 324.605 4.867 50 30 DJEAHM CC(C)c1ccc([O-])c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000085345255 563520409 /nfs/dbraw/zinc/52/04/09/563520409.db2.gz SYPXZQOPDFQXJE-GIJQJNRQSA-N -1 3 318.760 4.828 50 30 DJEAHM C=CCc1cccc(C2Nc3cccc4cccc(c43)N2)c1[O-] ZINC000000405760 563840634 /nfs/dbraw/zinc/84/06/34/563840634.db2.gz TUGTWSOIUHTFFL-UHFFFAOYSA-N -1 3 302.377 4.810 50 30 DJEAHM Cc1cc(Cl)cc2c1C(=O)/C(=C\c1ccccc1[O-])S2 ZINC000000140824 180705805 /nfs/dbraw/zinc/70/58/05/180705805.db2.gz PQVBCZPBAKJMKF-VGOFMYFVSA-N -1 3 302.782 4.684 50 30 DJEAHM [O-]c1ccc2ccccc2c1C=NNc1ccc2ccccc2n1 ZINC000004678236 181135137 /nfs/dbraw/zinc/13/51/37/181135137.db2.gz TWWDFHURQFXRJN-FYJGNVAPSA-N -1 3 313.360 4.540 50 30 DJEAHM CC(N=Nc1nc2ccccc2s1)N=Nc1ccc([O-])cc1 ZINC000004808294 181154925 /nfs/dbraw/zinc/15/49/25/181154925.db2.gz HZBIAHWTYAPGNG-PLZFDSBDSA-N -1 3 311.370 4.531 50 30 DJEAHM O=C(/C=C/c1ccccc1)c1nc2cc(Cl)c(Cl)cc2[n-]1 ZINC000005401148 181239329 /nfs/dbraw/zinc/23/93/29/181239329.db2.gz UQFAVOCAIJKLFB-VOTSOKGWSA-N -1 3 317.175 4.766 50 30 DJEAHM [O-]c1ccccc1/C=N\c1ccc(OCc2ccccc2)cc1 ZINC000005273467 181225204 /nfs/dbraw/zinc/22/52/04/181225204.db2.gz CCZOHCQQAGPMIX-STZFKDTASA-N -1 3 303.361 4.722 50 30 DJEAHM CSc1ccc(/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000005335536 181230700 /nfs/dbraw/zinc/23/07/00/181230700.db2.gz BBKRLUBJVCEMGK-CXUHLZMHSA-N -1 3 322.227 4.627 50 30 DJEAHM Cc1cc(C)cc(/N=C/c2cc(Br)ccc2[O-])c1 ZINC000000098374 563216452 /nfs/dbraw/zinc/21/64/52/563216452.db2.gz LSHWTUXNKVBZRA-RQZCQDPDSA-N -1 3 304.187 4.522 50 30 DJEAHM Cc1ccc(C)c(/N=C/c2cc(Br)ccc2[O-])c1 ZINC000000100547 563216803 /nfs/dbraw/zinc/21/68/03/563216803.db2.gz PFOPZHPQKNOVHY-RQZCQDPDSA-N -1 3 304.187 4.522 50 30 DJEAHM [O-]/N=C/c1ccc(OCc2cccc3ccccc32)c(Cl)c1 ZINC000006942584 563335031 /nfs/dbraw/zinc/33/50/31/563335031.db2.gz RGZYPGTXUPCOGG-RGVLZGJSSA-N -1 3 311.768 4.880 50 30 DJEAHM CCCn1c2ccc(/C(C)=N/O)cc2c2cc(/C(C)=N\[O-])ccc21 ZINC000013110431 563378144 /nfs/dbraw/zinc/37/81/44/563378144.db2.gz JNXLXWXDFRJHTM-AYRZQKSOSA-N -1 3 323.396 4.601 50 30 DJEAHM CCCn1c2ccc(/C(C)=N/[O-])cc2c2cc(/C(C)=N\O)ccc21 ZINC000013110431 563378147 /nfs/dbraw/zinc/37/81/47/563378147.db2.gz JNXLXWXDFRJHTM-AYRZQKSOSA-N -1 3 323.396 4.601 50 30 DJEAHM Cc1cc(/C=N/c2ccc([O-])cc2)c(C)n1-c1ccc(F)cc1 ZINC000001091605 563789176 /nfs/dbraw/zinc/78/91/76/563789176.db2.gz APIYAGULEQFZPO-CIAFOILYSA-N -1 3 308.356 4.689 50 30 DJEAHM [O-]c1cccc(/N=C/c2ccc(/C=N/c3cccc(O)c3)cc2)c1 ZINC000001512034 563846781 /nfs/dbraw/zinc/84/67/81/563846781.db2.gz HFCQUMYVNXZYDL-JFMUQQRKSA-N -1 3 316.360 4.599 50 30 DJEAHM Cc1ccc([O-])c(N=C/C=C/c2cccc(Br)c2)c1 ZINC000252622127 563918947 /nfs/dbraw/zinc/91/89/47/563918947.db2.gz NPIZEYYYVQCFPQ-UDUWGJAJSA-N -1 3 316.198 4.879 50 30 DJEAHM [O-]c1ccc2ccccc2c1C=NN=c1[nH]c2ccccc2s1 ZINC000004480721 563960156 /nfs/dbraw/zinc/96/01/56/563960156.db2.gz OEIQOKPNLCRCFM-YBFXNURJSA-N -1 3 319.389 4.601 50 30 DJEAHM N#CC=C([O-])c1ccccc1Oc1cc(Cl)cc(Cl)c1 ZINC000004105451 181074177 /nfs/dbraw/zinc/07/41/77/181074177.db2.gz FFXAACAXRVCUCU-UHFFFAOYSA-N -1 3 306.148 4.882 50 30 DJEAHM [O-]c1ccc(Cl)cc1/C=N/c1cccc(Br)c1 ZINC000005273504 181224847 /nfs/dbraw/zinc/22/48/47/181224847.db2.gz IZQOWRMNVPVGLD-LZYBPNLTSA-N -1 3 310.578 4.559 50 30 DJEAHM COc1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1[O-] ZINC000000587274 563268104 /nfs/dbraw/zinc/26/81/04/563268104.db2.gz ZXWULYNFLNBVGB-KGENOOAVSA-N -1 3 319.360 4.944 50 30 DJEAHM Cc1cc(Cl)ccc1/N=C/c1cc(Br)ccc1[O-] ZINC000044835866 563462450 /nfs/dbraw/zinc/46/24/50/563462450.db2.gz ULTRQMUJHHWPJT-CAOOACKPSA-N -1 3 324.605 4.867 50 30 DJEAHM O=CC=C([O-])c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000100469506 563550852 /nfs/dbraw/zinc/55/08/52/563550852.db2.gz DAQRGWSMQMXBNX-VOTSOKGWSA-N -1 3 323.175 4.827 50 30 DJEAHM O=C(C=C[O-])c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000100469506 563550855 /nfs/dbraw/zinc/55/08/55/563550855.db2.gz DAQRGWSMQMXBNX-VOTSOKGWSA-N -1 3 323.175 4.827 50 30 DJEAHM C=CCc1cccc(/C=N/c2ccc(Br)cc2)c1[O-] ZINC000100435035 563593018 /nfs/dbraw/zinc/59/30/18/563593018.db2.gz KBLGLGIFEOWYHL-WOJGMQOQSA-N -1 3 316.198 4.634 50 30 DJEAHM CC(=O)c1ccc(N=Cc2c(C)c(Cl)c(C)cc2[O-])cc1 ZINC000015134902 563790022 /nfs/dbraw/zinc/79/00/22/563790022.db2.gz DHXVECNIWVCXDV-DJKKODMXSA-N -1 3 301.773 4.616 50 30 DJEAHM CCN(CC)c1ccc(C=Nc2cccc(Cl)c2C)c([O-])c1 ZINC000252460664 563915237 /nfs/dbraw/zinc/91/52/37/563915237.db2.gz HFYBLVCYWMCUAN-UHFFFAOYSA-N -1 3 316.832 4.951 50 30 DJEAHM Clc1ccc(C=N[N-]c2nc3ccccc3o2)c(Cl)c1 ZINC000003909445 181057615 /nfs/dbraw/zinc/05/76/15/181057615.db2.gz DVHWKIHPMFKDGI-CAOOACKPSA-N -1 3 306.152 4.581 50 30 DJEAHM [O-]c1ccccc1/C=N/c1ccc(Br)c(Cl)c1 ZINC000000046336 563211809 /nfs/dbraw/zinc/21/18/09/563211809.db2.gz BTIKBZCOYZPJEX-LZYBPNLTSA-N -1 3 310.578 4.559 50 30 DJEAHM [O-]c1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1 ZINC000000046332 563211867 /nfs/dbraw/zinc/21/18/67/563211867.db2.gz KALMVNIAVMARAG-LZYBPNLTSA-N -1 3 310.578 4.559 50 30 DJEAHM Cc1ccc(Cl)cc1/N=C/c1cc(Br)ccc1[O-] ZINC000000296306 563237270 /nfs/dbraw/zinc/23/72/70/563237270.db2.gz PXSGPXBCNGSCSS-CAOOACKPSA-N -1 3 324.605 4.867 50 30 DJEAHM Cc1cc(/C=N/c2ccc([O-])cc2)c(C)n1-c1ccc(C)cc1 ZINC000001091592 563277125 /nfs/dbraw/zinc/27/71/25/563277125.db2.gz UAJHYUYWAUWAEB-FYJGNVAPSA-N -1 3 304.393 4.859 50 30 DJEAHM COc1ccc(Cl)cc1/N=C/c1c([O-])ccc2ccccc21 ZINC000002143383 563300181 /nfs/dbraw/zinc/30/01/81/563300181.db2.gz MIKCMWOZYFBDHV-RGVLZGJSSA-N -1 3 311.768 4.958 50 30 DJEAHM C=CCOc1ccc(/C=N/c2ccc(C)c(Cl)c2)c([O-])c1 ZINC000013120067 563377792 /nfs/dbraw/zinc/37/77/92/563377792.db2.gz ZGEZZTUQOXBICE-YBFXNURJSA-N -1 3 301.773 4.669 50 30 DJEAHM [O-]c1ccc2ccccc2c1/C=N/c1nc2c(s1)CCCC2 ZINC000013120063 563377888 /nfs/dbraw/zinc/37/78/88/563377888.db2.gz GMOQZXFQYPFUDV-YBFXNURJSA-N -1 3 308.406 4.631 50 30 DJEAHM C/C(=N/[O-])c1sc(Nc2ccc(Cl)cc2Cl)nc1C ZINC000013401309 563381541 /nfs/dbraw/zinc/38/15/41/563381541.db2.gz SANLGAUFQDQWOT-IDUWFGFVSA-N -1 3 316.213 4.700 50 30 DJEAHM COc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1[O-] ZINC000000062377 563516559 /nfs/dbraw/zinc/51/65/59/563516559.db2.gz PMAFBPHLEMCHLQ-KGENOOAVSA-N -1 3 318.376 4.895 50 30 biogenic DJEAHM [O-]c1ccc(/N=C/c2cccc(OCc3ccccc3)c2)cc1 ZINC000000065258 563517674 /nfs/dbraw/zinc/51/76/74/563517674.db2.gz QCMBGPPSJQHENL-KGENOOAVSA-N -1 3 303.361 4.722 50 30 DJEAHM Cc1ccc(/N=C/c2cc(Cl)ccc2[O-])c(Br)c1 ZINC000100037391 563545063 /nfs/dbraw/zinc/54/50/63/563545063.db2.gz QPHFOSXTAAHXIF-CAOOACKPSA-N -1 3 324.605 4.867 50 30 DJEAHM [O-]c1ccccc1C=NNc1nc2ccccc2c2ccccc21 ZINC000004948545 181178374 /nfs/dbraw/zinc/17/83/74/181178374.db2.gz FKPPAACTGBBTKM-FYJGNVAPSA-N -1 3 313.360 4.540 50 30 DJEAHM CCCCCCOc1ccc(/C(=N/O)c2ccccc2)c([O-])c1 ZINC000005418188 181241426 /nfs/dbraw/zinc/24/14/26/181241426.db2.gz GDEPSOALCMGGTL-FMQUCBEESA-N -1 3 313.397 4.578 50 30 DJEAHM CCCCCCOc1ccc(/C(=N/[O-])c2ccccc2)c(O)c1 ZINC000005418188 181241429 /nfs/dbraw/zinc/24/14/29/181241429.db2.gz GDEPSOALCMGGTL-FMQUCBEESA-N -1 3 313.397 4.578 50 30 DJEAHM CCCCCCc1cc(/C(CCCCC)=N/[O-])c(O)cc1O ZINC000005418459 181241651 /nfs/dbraw/zinc/24/16/51/181241651.db2.gz WQZJFISJIUGOCZ-KNTRCKAVSA-N -1 3 307.434 4.979 50 30 DJEAHM COc1cc(C(=O)/C=C/c2c(Cl)cccc2Cl)ccc1[O-] ZINC000006433160 181340905 /nfs/dbraw/zinc/34/09/05/181340905.db2.gz LVQLXMCWKYYCDU-SOFGYWHQSA-N -1 3 323.175 4.604 50 30 DJEAHM Cc1cc(/N=C\c2cc(Cl)ccc2[O-])ccc1Br ZINC000040477022 183074859 /nfs/dbraw/zinc/07/48/59/183074859.db2.gz ASYCIKGZRVETHB-IUXPMGMMSA-N -1 3 324.605 4.867 50 30 DJEAHM [O-]c1ccccc1C(N=Nc1ccccc1)N=Nc1ccccc1 ZINC000004015785 526370588 /nfs/dbraw/zinc/37/05/88/526370588.db2.gz ROJYQIGBALUKCN-YMGPPEANSA-N -1 3 316.364 4.950 50 30 DJEAHM COc1ccccc1/N=C/c1c2c(ccc1[O-])oc1c2CCCC1 ZINC000000090231 563528306 /nfs/dbraw/zinc/52/83/06/563528306.db2.gz AKPLOXQBOMCQMI-CIAFOILYSA-N -1 3 321.376 4.776 50 30 DJEAHM COc1ccc(-n2c(C)cc(/C=N/c3ccccc3[O-])c2C)cc1 ZINC000000509390 563658634 /nfs/dbraw/zinc/65/86/34/563658634.db2.gz HTKYVKPDDGDKKB-FYJGNVAPSA-N -1 3 320.392 4.559 50 30 DJEAHM Cc1c(N=Cc2c([O-])ccc3ccccc23)cccc1[N+](=O)[O-] ZINC000252461400 563915075 /nfs/dbraw/zinc/91/50/75/563915075.db2.gz LYALSHAOEFCDPS-UHFFFAOYSA-N -1 3 306.321 4.513 50 30 DJEAHM CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c([O-])c1 ZINC000252460208 563915232 /nfs/dbraw/zinc/91/52/32/563915232.db2.gz COMVRJADXMNKLR-UHFFFAOYSA-N -1 3 310.441 4.914 50 30 DJEAHM C=CCOc1ccc(/C=N/c2cc(Cl)ccc2C)c([O-])c1 ZINC000002489666 563938223 /nfs/dbraw/zinc/93/82/23/563938223.db2.gz NXUVPNGVQPJVIT-YBFXNURJSA-N -1 3 301.773 4.669 50 30 DJEAHM CCn1c2ccccc2nc1N=C(C)c1cc(Cl)ccc1[O-] ZINC000254790177 563942250 /nfs/dbraw/zinc/94/22/50/563942250.db2.gz GRMRHSYCHBRRNJ-UHFFFAOYSA-N -1 3 313.788 4.556 50 30 DJEAHM N#CC=C([O-])c1ccc(Oc2cccc(C(F)(F)F)c2)cc1 ZINC000004105339 181074384 /nfs/dbraw/zinc/07/43/84/181074384.db2.gz QIENNEURWOSKMG-UHFFFAOYSA-N -1 3 305.255 4.594 50 30 DJEAHM CCCc1ccc([O-])c(/N=C/C=C/c2ccccc2[N+](=O)[O-])c1 ZINC000004132720 181077517 /nfs/dbraw/zinc/07/75/17/181077517.db2.gz VYIAETQJLRKZAX-ULTSXYGHSA-N -1 3 310.353 4.669 50 30 DJEAHM CC(C)n1c2ccccc2nc1/N=C/c1cc(Cl)ccc1[O-] ZINC000004548463 181123358 /nfs/dbraw/zinc/12/33/58/181123358.db2.gz IMHHCRGATYQNHN-VXLYETTFSA-N -1 3 313.788 4.727 50 30 DJEAHM [O-]c1ccc2ccccc2c1C=NNc1cccc2cccnc21 ZINC000004991677 181186719 /nfs/dbraw/zinc/18/67/19/181186719.db2.gz COYPDXNNYJBJFE-LPYMAVHISA-N -1 3 313.360 4.540 50 30 DJEAHM [O-]c1c(C=NNc2cccc3cccnc32)ccc2ccccc21 ZINC000004991371 181186483 /nfs/dbraw/zinc/18/64/83/181186483.db2.gz NCWZBKKOWLSMFW-LPYMAVHISA-N -1 3 313.360 4.540 50 30 DJEAHM [O-]c1ccc(Cl)cc1/C=N/c1ccc(Br)cc1 ZINC000013126904 181831550 /nfs/dbraw/zinc/83/15/50/181831550.db2.gz HMKMXBKNSVBKSA-LZYBPNLTSA-N -1 3 310.578 4.559 50 30 DJEAHM [O-]c1ccc(Cl)cc1/C=N\c1cccc(OC(F)(F)F)c1 ZINC000040477020 183075355 /nfs/dbraw/zinc/07/53/55/183075355.db2.gz YSNBQDSCQYTXHN-UWVJOHFNSA-N -1 3 315.678 4.695 50 30 DJEAHM C[C@@H]1CC(C)(C)Cc2c(C#N)c([N-]C(=O)c3ccco3)sc21 ZINC000003227437 257267114 /nfs/dbraw/zinc/26/71/14/257267114.db2.gz IWVZKRZULAIVGC-SNVBAGLBSA-N -1 3 314.410 4.541 50 30 DJEAHM N#CC=C([O-])c1cccc(CSc2ccccc2Cl)c1 ZINC000000149825 526443821 /nfs/dbraw/zinc/44/38/21/526443821.db2.gz CBIWCSPBAAKJPN-UHFFFAOYSA-N -1 3 301.798 4.729 50 30 DJEAHM Cc1c(/N=C/c2c([O-])ccc3ccccc23)cccc1[N+](=O)[O-] ZINC000000046039 563211732 /nfs/dbraw/zinc/21/17/32/563211732.db2.gz LYALSHAOEFCDPS-YBFXNURJSA-N -1 3 306.321 4.513 50 30 DJEAHM [O-]c1ccc(Br)cc1/C=N/c1cccc(Cl)c1 ZINC000000283019 563235905 /nfs/dbraw/zinc/23/59/05/563235905.db2.gz WIJXXTVDBCRBQN-LZYBPNLTSA-N -1 3 310.578 4.559 50 30 DJEAHM CCN(CC)c1ccc(/C=N/c2c(C)cc(C)cc2C)c([O-])c1 ZINC000000354046 563243803 /nfs/dbraw/zinc/24/38/03/563243803.db2.gz COMVRJADXMNKLR-FYJGNVAPSA-N -1 3 310.441 4.914 50 30 DJEAHM [O-]c1ccc(Cl)cc1/C=N/Cc1ccc(C(F)(F)F)cc1 ZINC000044835618 563462219 /nfs/dbraw/zinc/46/22/19/563462219.db2.gz WSHZBVXNWHFTEN-AWQFTUOYSA-N -1 3 313.706 4.684 50 30 DJEAHM [O-]c1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1 ZINC000100004024 563544509 /nfs/dbraw/zinc/54/45/09/563544509.db2.gz MTQKAJBHWYYLNW-KGENOOAVSA-N -1 3 303.361 4.722 50 30 DJEAHM CCOc1ccc(OC)cc1/N=C/c1c([O-])ccc2ccccc21 ZINC000100220363 563547984 /nfs/dbraw/zinc/54/79/84/563547984.db2.gz LLDALXYLPTZJAA-FYJGNVAPSA-N -1 3 321.376 4.703 50 30 DJEAHM CCn1c2ccccc2nc1/N=C/c1c([O-])ccc2ccccc21 ZINC000000439222 563614589 /nfs/dbraw/zinc/61/45/89/563614589.db2.gz UAASIEWOVVGLQL-FYJGNVAPSA-N -1 3 315.376 4.666 50 30 DJEAHM CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Cl)c1[O-] ZINC000007973371 563864184 /nfs/dbraw/zinc/86/41/84/563864184.db2.gz RCKTZTOWFULDDS-RMKNXTFCSA-N -1 3 316.784 4.649 50 30 DJEAHM Cc1ccc([O-])c(N=C/C=C\c2cccc(Br)c2)c1 ZINC000252622126 563918986 /nfs/dbraw/zinc/91/89/86/563918986.db2.gz NPIZEYYYVQCFPQ-MQPHYCMUSA-N -1 3 316.198 4.879 50 30 DJEAHM [O-]c1cccc(C=Nc2ccc(Br)c(Cl)c2)c1 ZINC000252622341 563927306 /nfs/dbraw/zinc/92/73/06/563927306.db2.gz NTDSVWZGGPZLQJ-UHFFFAOYSA-N -1 3 310.578 4.559 50 30 DJEAHM C=CCn1c(-c2ccccc2)c(C)sc1=Nc1cccc([O-])c1 ZINC000334156929 563937579 /nfs/dbraw/zinc/93/75/79/563937579.db2.gz VIBBXKBXPKHQQI-UHFFFAOYSA-N -1 3 322.433 4.649 50 30 DJEAHM [O-]c1ccc2oc3c(c2c1/C=N/Cc1ccccc1)CCCC3 ZINC000000506812 180809570 /nfs/dbraw/zinc/80/95/70/180809570.db2.gz OGCCVVJIVRDKLX-FYJGNVAPSA-N -1 3 305.377 4.636 50 30 DJEAHM C=CCOc1ccc(/C=N/c2cccc(Cl)c2C)c([O-])c1 ZINC000003660961 181044141 /nfs/dbraw/zinc/04/41/41/181044141.db2.gz ODMFSSSKOSMJCQ-YBFXNURJSA-N -1 3 301.773 4.669 50 30 DJEAHM CSc1cccc(/N=C/c2cc(Br)ccc2[O-])c1 ZINC000005286792 181226393 /nfs/dbraw/zinc/22/63/93/181226393.db2.gz PNHJWRFFNDHEJA-CXUHLZMHSA-N -1 3 322.227 4.627 50 30 DJEAHM C/C(=N\[O-])[C@@H](c1ccccc1)n1c(C)nc(C)c1-c1ccccc1 ZINC000005351815 181233831 /nfs/dbraw/zinc/23/38/31/181233831.db2.gz YRPKGWMKGXBWLW-QCBCRBAMSA-N -1 3 319.408 4.606 50 30 DJEAHM [O-]c1ccc(N=Cc2ccc(C=Nc3ccc(O)cc3)cc2)cc1 ZINC000254826610 256617609 /nfs/dbraw/zinc/61/76/09/256617609.db2.gz WPKCAAZPBXYJCW-UHFFFAOYSA-N -1 3 316.360 4.599 50 30 DJEAHM [O-]c1ccccc1/N=C/c1ccc(OCc2ccccc2)cc1 ZINC000000046338 563211875 /nfs/dbraw/zinc/21/18/75/563211875.db2.gz PLUJDTXBRWAEHY-KGENOOAVSA-N -1 3 303.361 4.722 50 30 DJEAHM Cc1c(Cl)cccc1/N=C/c1cc(Br)ccc1[O-] ZINC000000065160 563212419 /nfs/dbraw/zinc/21/24/19/563212419.db2.gz XQOUXWFMSZTVPN-CAOOACKPSA-N -1 3 324.605 4.867 50 30 DJEAHM Cc1ccc(/N=C/c2cc(Br)ccc2[O-])c(Cl)c1 ZINC000044835884 563462296 /nfs/dbraw/zinc/46/22/96/563462296.db2.gz OSTDRCMFFGKIJU-CAOOACKPSA-N -1 3 324.605 4.867 50 30 DJEAHM CC1(C)CC(=O)C2=C(C1)Oc1cc([O-])ccc1[C@H]2c1ccccc1 ZINC000000546952 563669505 /nfs/dbraw/zinc/66/95/05/563669505.db2.gz GLNCIYCFPXALQD-LJQANCHMSA-N -1 3 320.388 4.560 50 30 DJEAHM [O-]c1ccc(/C=N/c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1 ZINC000000272563 563878738 /nfs/dbraw/zinc/87/87/38/563878738.db2.gz MKWLHZZHWQHHGA-JFMUQQRKSA-N -1 3 316.360 4.599 50 30 DJEAHM C=C(C)COc1ccc(-c2n[nH]c(C)c2-c2ccccc2)c([O-])c1 ZINC000013127224 563901609 /nfs/dbraw/zinc/90/16/09/563901609.db2.gz VAXWGBXCSPXBFY-UHFFFAOYSA-N -1 3 320.392 4.713 50 30 DJEAHM Cc1ccc(C)c(-c2csc([N-]C(=O)c3ccco3)c2C#N)c1 ZINC000013328665 563929531 /nfs/dbraw/zinc/92/95/31/563929531.db2.gz XEFXKVJWIGPTON-UHFFFAOYSA-N -1 3 322.389 4.749 50 30 DJEAHM O=C(/C=C/c1ccccc1[O-])c1ccc(-c2ccccc2)cc1 ZINC000008381646 563948320 /nfs/dbraw/zinc/94/83/20/563948320.db2.gz SLQABEMMXJUSQA-CCEZHUSRSA-N -1 3 300.357 4.955 50 30 DJEAHM CC(=N[O-])c1sc(Nc2ccc(Cl)cc2Cl)nc1C ZINC000252428174 568417036 /nfs/dbraw/zinc/41/70/36/568417036.db2.gz SANLGAUFQDQWOT-UHFFFAOYSA-N -1 3 316.213 4.700 50 30 DJEAHM C/C(=N\[O-])[C@H](c1ccccc1)n1c(C)nc(C)c1-c1ccccc1 ZINC000005351810 181233598 /nfs/dbraw/zinc/23/35/98/181233598.db2.gz YRPKGWMKGXBWLW-INKLHFNDSA-N -1 3 319.408 4.606 50 30 DJEAHM [O-]c1ccccc1/C=N/c1ccc(Br)cc1Cl ZINC000003091511 563430925 /nfs/dbraw/zinc/43/09/25/563430925.db2.gz NRLBOTPCSGZMFU-LZYBPNLTSA-N -1 3 310.578 4.559 50 30 DJEAHM Cc1cc(/N=C/c2cc(Br)ccc2[O-])ccc1Cl ZINC000044835904 563462352 /nfs/dbraw/zinc/46/23/52/563462352.db2.gz AMOHMGLPCDBJEY-CAOOACKPSA-N -1 3 324.605 4.867 50 30 DJEAHM [O-]c1ccc(Cl)cc1/C=N/Cc1ccccc1C(F)(F)F ZINC000044835610 563462405 /nfs/dbraw/zinc/46/24/05/563462405.db2.gz NQHFHMMRZYBQDL-AWQFTUOYSA-N -1 3 313.706 4.684 50 30 DJEAHM [O-]c1ccccc1/C=N/c1ccc2nc(-c3ccccc3)oc2c1 ZINC000003147137 563637881 /nfs/dbraw/zinc/63/78/81/563637881.db2.gz AILMZPYIIDTRSR-FYJGNVAPSA-N -1 3 314.344 4.951 50 30 DJEAHM Cc1ccc(/N=C/c2c([O-])ccc3ccccc23)cc1[N+](=O)[O-] ZINC000000271080 563846087 /nfs/dbraw/zinc/84/60/87/563846087.db2.gz ORXAOOMGVHZKTC-YBFXNURJSA-N -1 3 306.321 4.513 50 30 DJEAHM Cc1ccc([N+](=O)[O-])cc1N=Cc1c([O-])ccc2ccccc12 ZINC000252462580 563915272 /nfs/dbraw/zinc/91/52/72/563915272.db2.gz UKSZSUCPGHHDAT-UHFFFAOYSA-N -1 3 306.321 4.513 50 30 DJEAHM COc1cc(/C=C\C(=O)c2ccc(Cl)cc2)cc(Cl)c1[O-] ZINC000096766271 185386747 /nfs/dbraw/zinc/38/67/47/185386747.db2.gz BOOIULKIRNJGNP-UQCOIBPSSA-N -1 3 323.175 4.604 50 30 DJEAHM CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)N[O-] ZINC000071769643 191030234 /nfs/dbraw/zinc/03/02/34/191030234.db2.gz MDWPVMMXTUXEQA-XLNAKTSKSA-N -1 3 313.482 4.500 50 30 DJEAHM [O-]c1ccccc1C=NNc1c(Cl)cc(Cl)cc1Cl ZINC000004837985 181160140 /nfs/dbraw/zinc/16/01/40/181160140.db2.gz YXMRSGBXIWJCSV-REZTVBANSA-N -1 3 315.587 4.798 50 30 DJEAHM COc1cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1[O-] ZINC000005156307 181211144 /nfs/dbraw/zinc/21/11/44/181211144.db2.gz BYOPLBKJBNAGFZ-ZZXKWVIFSA-N -1 3 323.175 4.604 50 30 DJEAHM C=C(C)COc1ccc(-c2onc(C)c2-c2ccccc2)c([O-])c1 ZINC000005451341 181244769 /nfs/dbraw/zinc/24/47/69/181244769.db2.gz LWOPCMYLVZDMDR-UHFFFAOYSA-N -1 3 321.376 4.978 50 30 DJEAHM CCN(CC)c1ccc(/C=N/c2cccc(Cl)c2)c([O-])c1 ZINC000000259922 563583111 /nfs/dbraw/zinc/58/31/11/563583111.db2.gz IYIQMLZQFXNHHN-XDHOZWIPSA-N -1 3 302.805 4.642 50 30 DJEAHM [O-]c1cccc(/C=N/c2ccc(Br)c(Cl)c2)c1 ZINC000000048456 563211831 /nfs/dbraw/zinc/21/18/31/563211831.db2.gz NTDSVWZGGPZLQJ-LZYBPNLTSA-N -1 3 310.578 4.559 50 30 DJEAHM N#CC=C([O-])c1cccc(CSc2ccc(Cl)cc2)c1 ZINC000000149411 563224701 /nfs/dbraw/zinc/22/47/01/563224701.db2.gz VANQVSSUFWMCGZ-UHFFFAOYSA-N -1 3 301.798 4.729 50 30 DJEAHM Cc1ccc([N+](=O)[O-])cc1/N=C/c1c([O-])ccc2ccccc12 ZINC000000297815 563237227 /nfs/dbraw/zinc/23/72/27/563237227.db2.gz UKSZSUCPGHHDAT-YBFXNURJSA-N -1 3 306.321 4.513 50 30 DJEAHM [O-]c1ccccc1C=Nc1nc2c(ccc3ccccc23)s1 ZINC000252618223 563877084 /nfs/dbraw/zinc/87/70/84/563877084.db2.gz LFBZYZXCHYYALC-UHFFFAOYSA-N -1 3 304.374 4.906 50 30 DJEAHM Cc1cc([N+](=O)[O-])ccc1N=Cc1c([O-])ccc2ccccc12 ZINC000252462105 563915356 /nfs/dbraw/zinc/91/53/56/563915356.db2.gz PTDBNXDGLGOFOQ-UHFFFAOYSA-N -1 3 306.321 4.513 50 30 DJEAHM CCOc1ccc(C=Nc2cccc(C(F)(F)F)c2)c([O-])c1 ZINC000252611549 563917937 /nfs/dbraw/zinc/91/79/37/563917937.db2.gz IKQZMYPGICDCQZ-UHFFFAOYSA-N -1 3 309.287 4.560 50 30 DJEAHM [O-]c1ccccc1/C=N/c1ccccc1-c1nc2ccccc2[nH]1 ZINC000018024172 182089667 /nfs/dbraw/zinc/08/96/67/182089667.db2.gz ZBQBTXMGTASJET-FYJGNVAPSA-N -1 3 313.360 4.686 50 30 DJEAHM CCCCCCCCOc1ccc(C(=O)NCCCC)c([O-])c1 ZINC000100684530 256564893 /nfs/dbraw/zinc/56/48/93/256564893.db2.gz DXYFQQQZGRUVDB-UHFFFAOYSA-N -1 3 321.461 4.661 50 30 DJEAHM C[C@H]1CC(C)(C)Cc2c(C#N)c([N-]C(=O)c3ccco3)sc21 ZINC000003227436 257267240 /nfs/dbraw/zinc/26/72/40/257267240.db2.gz IWVZKRZULAIVGC-JTQLQIEISA-N -1 3 314.410 4.541 50 30 DJEAHM [O-]c1ccc(/N=C\c2ccccc2OCc2ccccc2)cc1 ZINC000018324046 526341169 /nfs/dbraw/zinc/34/11/69/526341169.db2.gz MTQKAJBHWYYLNW-STZFKDTASA-N -1 3 303.361 4.722 50 30 DJEAHM Cc1cccc(C)c1N=Cc1cc(Br)ccc1[O-] ZINC000252629576 563919553 /nfs/dbraw/zinc/91/95/53/563919553.db2.gz UJJPCHCFMVNJAI-UHFFFAOYSA-N -1 3 304.187 4.522 50 30 DJEAHM