smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)[nH]1 ZINC000013641294 562998423 /nfs/dbraw/zinc/99/84/23/562998423.db2.gz OBNKFIQHMAHNEE-UHFFFAOYSA-N 0 0 441.532 4.524 1 10 IJCFRN COc1ccccc1N1CCN(CCCNc2ccccc2C(=O)c2ccccc2)CC1 ZINC000013764512 563005518 /nfs/dbraw/zinc/00/55/18/563005518.db2.gz YIDDBTYWZHOSLL-UHFFFAOYSA-N 0 0 429.564 4.550 1 10 IJCFRN CCCCCCOc1c(=O)c2c(cc(OC)c(OC)c2OC)oc1-c1ccc(O)c(O)c1 ZINC000013822677 563010092 /nfs/dbraw/zinc/01/00/92/563010092.db2.gz OOOYIZIAJSLTIT-UHFFFAOYSA-N 0 0 444.480 4.856 1 10 IJCFRN CCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c21 ZINC000013822679 563010213 /nfs/dbraw/zinc/01/02/13/563010213.db2.gz OEJQJKXVRZUGEU-UHFFFAOYSA-N 0 0 444.480 4.856 1 10 IJCFRN COc1ccccc1NC(=S)N1N=C(c2ccccc2O)C[C@@H]1c1ccc(O)c(OC)c1 ZINC000040892324 563110062 /nfs/dbraw/zinc/11/00/62/563110062.db2.gz WKTYBKVZCRIWLI-LJQANCHMSA-N 0 0 449.532 4.663 1 10 IJCFRN CCN(CC)c1ccc(CN(c2ncc(C)s2)S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000095588685 563189483 /nfs/dbraw/zinc/18/94/83/563189483.db2.gz MBEJBOCHGXPBEU-UHFFFAOYSA-N 0 0 445.610 4.702 1 10 IJCFRN CO[C@]12C(=C(c3ccccc3)C1c1ccc(O)c3ncccc13)C(=O)c1ccccc1C2=O ZINC000096934484 563199302 /nfs/dbraw/zinc/19/93/02/563199302.db2.gz NNNRBILAJMIHQJ-YWEHKCAJSA-N 0 0 433.463 4.945 1 10 IJCFRN CCCCCCOc1cc(OC)c(OC)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12 ZINC000013822675 563010122 /nfs/dbraw/zinc/01/01/22/563010122.db2.gz AJVXLRUEXYVZSY-UHFFFAOYSA-N 0 0 430.453 4.553 1 10 IJCFRN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(C(=O)c4ccc(F)cc4)c3[C@H]12 ZINC000064447828 563153336 /nfs/dbraw/zinc/15/33/36/563153336.db2.gz CKTFTIVZFKPLTM-XMMPIXPASA-N 0 0 425.463 4.616 1 10 IJCFRN O=C1O[C@H]([C@H](O)CCc2ccccc2)[C@@H](c2cccc(F)c2O)N1c1cccc(F)c1 ZINC000029129192 563075370 /nfs/dbraw/zinc/07/53/70/563075370.db2.gz WOTQTFACCNWFLS-MQSCRBSSSA-N 0 0 425.431 4.731 1 10 IJCFRN CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(N)cc3)[nH]c(=O)c12 ZINC000013585185 562995026 /nfs/dbraw/zinc/99/50/26/562995026.db2.gz NQLPFCPYRSGQGU-UHFFFAOYSA-N 0 0 448.741 4.804 1 10 IJCFRN CCOC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026841346 563037502 /nfs/dbraw/zinc/03/75/02/563037502.db2.gz OUZJTVBYMOIFCQ-UHFFFAOYSA-N 0 0 435.505 4.680 1 10 IJCFRN CNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(NC(=O)OC)cc1NC ZINC000029346184 563078684 /nfs/dbraw/zinc/07/86/84/563078684.db2.gz JJBLKLYVKZGFBM-UHFFFAOYSA-N 0 0 429.480 4.711 1 10 IJCFRN Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)ccn1 ZINC000038840977 563098478 /nfs/dbraw/zinc/09/84/78/563098478.db2.gz OBQMBHRRROYZCS-UHFFFAOYSA-N 0 0 444.940 4.862 1 10 IJCFRN Nc1ccc(CCn2cnc3c2nc(NC2CCCCC2)nc3Nc2cccc(N)c2)cc1 ZINC000040934161 563112381 /nfs/dbraw/zinc/11/23/81/563112381.db2.gz SBKCIDFEPQYFGL-UHFFFAOYSA-N 0 0 442.571 4.722 1 10 IJCFRN [O-]c1c(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc(Br)c2cccnc12 ZINC000053184576 563141127 /nfs/dbraw/zinc/14/11/27/563141127.db2.gz SUQDEEBXXYOUST-UHFFFAOYSA-N 0 0 432.749 4.679 1 10 IJCFRN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cc(Br)ccc1O ZINC000095558784 563181893 /nfs/dbraw/zinc/18/18/93/563181893.db2.gz PQYBGUPUWLHXKF-INIZCTEOSA-N 0 0 438.119 4.615 1 10 IJCFRN COc1cc(COc2cc3ccccc3cc2C=C2SC(=S)NC2=O)cc(OC)c1 ZINC000036184608 563091632 /nfs/dbraw/zinc/09/16/32/563091632.db2.gz UWOXAEQINQFLBH-NHDPSOOVSA-N 0 0 437.542 4.925 1 10 IJCFRN CCOC(=O)N1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc43)ccc2O)CC1 ZINC000045285222 563128210 /nfs/dbraw/zinc/12/82/10/563128210.db2.gz YIESPDJECGJBQD-UHFFFAOYSA-N 0 0 440.931 4.612 1 10 IJCFRN O=C1c2ccccc2C(=O)c2c3nc(CNCc4ccccc4C(F)(F)F)[nH]c3ccc21 ZINC000095591683 563190364 /nfs/dbraw/zinc/19/03/64/563190364.db2.gz SPCBCUSGOVAYQG-UHFFFAOYSA-N 0 0 435.405 4.647 1 10 IJCFRN COc1ccc2c(c1)C(=O)c1c(NCCc3ccc(O)cc3)c(OC)cc3ccnc-2c31 ZINC000014824849 291391781 /nfs/dbraw/zinc/39/17/81/291391781.db2.gz MFZIOXKFMPCZNK-UHFFFAOYSA-N 0 0 426.472 4.824 1 10 biogenic,in-vitro IJCFRN COc1ccc([C@@H]2[C@@H]([C@H](O)CCc3ccccc3)OC(=O)N2c2ccc(F)cc2)c(O)c1 ZINC000029129391 563075400 /nfs/dbraw/zinc/07/54/00/563075400.db2.gz VUKKLODPZNJDBU-GMKZXUHWSA-N 0 0 437.467 4.600 1 10 IJCFRN CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C ZINC000045372526 563133436 /nfs/dbraw/zinc/13/34/36/563133436.db2.gz QPNNHESIIGBWRN-UHFFFAOYSA-N 0 0 443.540 4.881 1 10 IJCFRN O=C1CSC(N2N=C(c3ccccc3O)C[C@@H]2c2cc3cc(F)ccc3nc2Cl)=N1 ZINC000095571964 563184638 /nfs/dbraw/zinc/18/46/38/563184638.db2.gz SIGPUGLHLRCUEL-QGZVFWFLSA-N 0 0 440.887 4.513 1 10 IJCFRN O=C1CSC(N2N=C(c3ccccc3O)C[C@H]2c2cc3cc(F)ccc3nc2Cl)=N1 ZINC000095571963 563184665 /nfs/dbraw/zinc/18/46/65/563184665.db2.gz SIGPUGLHLRCUEL-KRWDZBQOSA-N 0 0 440.887 4.513 1 10 IJCFRN O=C1CSC(N2N=C(c3ccc(O)cc3)C[C@H]2c2cc3cc(F)ccc3nc2Cl)=N1 ZINC000095575532 563185738 /nfs/dbraw/zinc/18/57/38/563185738.db2.gz URRWSVKEDRFUCA-SFHVURJKSA-N 0 0 440.887 4.513 1 10 IJCFRN CCN(CC)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000095586027 563189064 /nfs/dbraw/zinc/18/90/64/563189064.db2.gz SLKSBTBCUUFNIQ-UHFFFAOYSA-N 0 0 428.554 4.526 1 10 IJCFRN CC(C)(O)CCC[C@]1(C)CCc2c(O)c3c(cc2O1)O[C@H](c1ccc(O)c(O)c1)CC3=O ZINC000096923989 563198013 /nfs/dbraw/zinc/19/80/13/563198013.db2.gz CMJDNOOYGNOVCM-UQBPGWFLSA-N 0 0 442.508 4.535 1 10 IJCFRN CO[C@@]12C(=C(c3ccccc3)C1c1ccc(O)c3ncccc13)C(=O)c1ccccc1C2=O ZINC000096934481 563199318 /nfs/dbraw/zinc/19/93/18/563199318.db2.gz NNNRBILAJMIHQJ-RBJSKKJNSA-N 0 0 433.463 4.945 1 10 IJCFRN O=c1oc2ccccc2c2c(-c3ccc(O)c(O)c3)c3c4cc(O)c(O)cc4ccn3c21 ZINC000028476906 563055748 /nfs/dbraw/zinc/05/57/48/563055748.db2.gz GHAOJDMIONVYIF-UHFFFAOYSA-N 0 0 425.396 4.842 1 10 IJCFRN O=C1N=C(NCCc2ccc(Br)cc2)SC1=Cc1ccc2ncccc2c1 ZINC000028821291 563065320 /nfs/dbraw/zinc/06/53/20/563065320.db2.gz AZRZKTBHXBHQRK-UYRXBGFRSA-N 0 0 438.350 4.800 1 10 IJCFRN CC1=NN(c2ccccc2)C(=O)/C1=C1\C=C(C)N(c2ccc(Br)cc2)C(=O)O1 ZINC000029060874 563073674 /nfs/dbraw/zinc/07/36/74/563073674.db2.gz ZNSHYJCNZQBCKE-VHEBQXMUSA-N 0 0 438.281 4.986 1 10 IJCFRN COc1ccc([C@@H]2[C@@H]([C@H](O)CCc3ccccc3)OC(=O)N2c2cccc(F)c2)c(O)c1 ZINC000029129307 563075366 /nfs/dbraw/zinc/07/53/66/563075366.db2.gz NZZRNFIKNPDDKJ-GMKZXUHWSA-N 0 0 437.467 4.600 1 10 IJCFRN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(C(=O)c4ccccc4F)c3[C@@H]12 ZINC000064437201 563153043 /nfs/dbraw/zinc/15/30/43/563153043.db2.gz KOFRRNUJDGKRJS-DEOSSOPVSA-N 0 0 425.463 4.616 1 10 IJCFRN COc1ccc(N2CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000073219570 563170422 /nfs/dbraw/zinc/17/04/22/563170422.db2.gz CTRYPUGODHJJOD-UHFFFAOYSA-N 0 0 441.984 4.546 1 10 IJCFRN CC(C)(O)CCC[C@@]1(C)CCc2c(O)c3c(cc2O1)O[C@H](c1ccc(O)c(O)c1)CC3=O ZINC000096923988 563198061 /nfs/dbraw/zinc/19/80/61/563198061.db2.gz CMJDNOOYGNOVCM-DFBJGRDBSA-N 0 0 442.508 4.535 1 10 IJCFRN CCCCC[C@H](CC(=O)C[C@H](O)CCc1ccc(O)c(O)c1)c1ccc(O)c(OC)c1 ZINC000085626289 291389172 /nfs/dbraw/zinc/38/91/72/291389172.db2.gz CUKAXRFUUWCENR-UYAOXDASSA-N 0 0 430.541 4.819 1 10 biogenic,in-vitro IJCFRN O=C(NCc1ccc(N2CCC(Cc3ccccc3)CC2)c(F)c1)c1ccc([N+](=O)[O-])o1 ZINC000028530253 563057439 /nfs/dbraw/zinc/05/74/39/563057439.db2.gz LBIPOSZDSWPRRL-UHFFFAOYSA-N 0 0 437.471 4.716 1 10 IJCFRN O=c1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1Cc1cc(Cl)ccc1O ZINC000035242371 563089531 /nfs/dbraw/zinc/08/95/31/563089531.db2.gz XHVYOYZRLCYVPJ-UHFFFAOYSA-N 0 0 438.711 4.948 1 10 IJCFRN CCOc1cccc2cc(C(=O)N3N=C(c4cccnc4)C[C@H]3c3ccccc3O)oc21 ZINC000071280562 563161416 /nfs/dbraw/zinc/16/14/16/563161416.db2.gz RYVYKTUEZLLCFU-FQEVSTJZSA-N 0 0 427.460 4.924 1 10 IJCFRN O=C1CSC(N2N=C(c3ccc(O)cc3)C[C@@H]2c2cc3cc(F)ccc3nc2Cl)=N1 ZINC000095575533 563185727 /nfs/dbraw/zinc/18/57/27/563185727.db2.gz URRWSVKEDRFUCA-GOSISDBHSA-N 0 0 440.887 4.513 1 10 IJCFRN COc1ccc(-c2nc([C@@H]3CC(c4ccc(O)cc4)=NN3c3ccccc3)no2)cc1OC ZINC000096911223 563197877 /nfs/dbraw/zinc/19/78/77/563197877.db2.gz CWUPUOOPPGUMPC-NRFANRHFSA-N 0 0 442.475 4.815 1 10 IJCFRN CCCCN(C1=NC(=O)/C(=C/c2ccc(CC)o2)S1)S(=O)(=O)c1ccc(C)cc1 ZINC000028888581 563068220 /nfs/dbraw/zinc/06/82/20/563068220.db2.gz IHGCMGUMWNCGNH-RGEXLXHISA-N 0 0 432.567 4.612 1 10 IJCFRN O=C1c2ccccc2C(=O)c2cc(Cn3cc(-c4cccc(C(F)(F)F)c4)nn3)ccc21 ZINC000036383102 563094202 /nfs/dbraw/zinc/09/42/02/563094202.db2.gz OXPMSDLVBSDYGI-UHFFFAOYSA-N 0 0 433.389 4.788 1 10 IJCFRN CCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049109276 563138183 /nfs/dbraw/zinc/13/81/83/563138183.db2.gz YIZSSRKAWPWUOQ-QFIPXVFZSA-N 0 0 440.547 4.799 1 10 IJCFRN CO[C@H]1C=C[C@](CNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c32)(OC)O1 ZINC000053313169 563142103 /nfs/dbraw/zinc/14/21/03/563142103.db2.gz OIPPCKROLJKWIL-CLOONOSVSA-N 0 0 429.476 4.870 1 10 IJCFRN CCN1Cc2ccc(N3CCN(C(=O)c4c5ccccc5cc5ccccc54)CC3)cc2C1=O ZINC000073140753 563168963 /nfs/dbraw/zinc/16/89/63/563168963.db2.gz ABSYLAQLNZQXAB-UHFFFAOYSA-N 0 0 449.554 4.931 1 10 IJCFRN CN(C)c1ccc(/C=C2\OC(=O)C(c3ccccc3)=C2c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000096929024 563198470 /nfs/dbraw/zinc/19/84/70/563198470.db2.gz HCHJQULAKUGVCE-QJOMJCCJSA-N 0 0 445.540 4.665 1 10 IJCFRN COc1ccc([C@@H](NC(=O)c2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1OC ZINC000017360758 563022014 /nfs/dbraw/zinc/02/20/14/563022014.db2.gz JVQDKPGGCMHFRG-OAQYLSRUSA-N 0 0 449.894 4.525 3 10 IJCFRN CO[C@H]1C=C[C@@](CNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c32)(OC)O1 ZINC000053313163 563142105 /nfs/dbraw/zinc/14/21/05/563142105.db2.gz OIPPCKROLJKWIL-KBMIEXCESA-N 0 0 429.476 4.870 1 10 IJCFRN Cc1ccccc1C=C1C(=O)N(CCc2ccccc2)C(=O)N(CCc2ccccc2)C1=O ZINC000071318375 563162017 /nfs/dbraw/zinc/16/20/17/563162017.db2.gz IVRBQQSJWVXPQP-UHFFFAOYSA-N 0 0 438.527 4.655 1 10 IJCFRN COc1cc(N2C(=O)[C@H](c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc(OC)c1OC ZINC000072119901 563163801 /nfs/dbraw/zinc/16/38/01/563163801.db2.gz SPCNKUVPDBVYLN-DNQXCXABSA-N 0 0 432.520 4.650 1 10 IJCFRN O=C1c2ccccc2C(=O)c2c3nc(CNCc4cccc(C(F)(F)F)c4)[nH]c3ccc21 ZINC000095590931 563190209 /nfs/dbraw/zinc/19/02/09/563190209.db2.gz RFSBHEXPYAGUHY-UHFFFAOYSA-N 0 0 435.405 4.647 1 10 IJCFRN COc1ccc(C2(Cc3ccncc3)C(=O)c3ccccc3C2=O)cc1OC1CCCC1 ZINC000000580262 562918104 /nfs/dbraw/zinc/91/81/04/562918104.db2.gz MEWCMZLEQHMKEB-UHFFFAOYSA-N 0 0 427.500 4.971 1 10 IJCFRN COc1ccc([C@H]2CC(=O)C[C@H](c3ccc(OC)cc3)C23C(=O)c2ccccc2C3=O)cc1 ZINC000003588913 562936566 /nfs/dbraw/zinc/93/65/66/562936566.db2.gz WWLCJZULYFCYTI-JWQCQUIFSA-N 0 0 440.495 5.000 1 10 IJCFRN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(F)cc2nc2c(OC)cccc21 ZINC000029470341 563080663 /nfs/dbraw/zinc/08/06/63/563080663.db2.gz SJTRXOSZSGTLPH-UHFFFAOYSA-N 0 0 440.500 4.693 1 10 IJCFRN O=C(c1cccc2ccccc21)N1NC(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O ZINC000040939635 563113351 /nfs/dbraw/zinc/11/33/51/563113351.db2.gz SULFZWUGHITYHA-KOEQRZSOSA-N 0 0 448.478 4.516 1 10 IJCFRN CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccc(F)cc3)N2)c1O ZINC000002934413 562930770 /nfs/dbraw/zinc/93/07/70/562930770.db2.gz QPMIIEZVJIZOAU-CPJSRVTESA-N 0 0 434.467 4.633 1 10 IJCFRN CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3ccccc3F)N2)c1O ZINC000002935387 562930787 /nfs/dbraw/zinc/93/07/87/562930787.db2.gz ORAXDGDJIROABU-CJFMBICVSA-N 0 0 434.467 4.633 1 10 IJCFRN CCCCn1c2ccc(C(C)=O)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000029125356 563074253 /nfs/dbraw/zinc/07/42/53/563074253.db2.gz PLMNGVCUUJEGFK-UHFFFAOYSA-N 0 0 426.520 4.540 1 10 IJCFRN COc1ccc(O)c([C@@H]2[C@@H]([C@H](O)CCc3ccccc3)OC(=O)N2c2cccc(F)c2)c1 ZINC000029129237 563075426 /nfs/dbraw/zinc/07/54/26/563075426.db2.gz KHGWVOLFCHOGJL-WXFUMESZSA-N 0 0 437.467 4.600 1 10 IJCFRN O=C(Nc1ccc2c(c1)C(=O)c1cc(NC(=O)C3CCCC3)ccc1C2=O)C1CCCC1 ZINC000040934293 563112361 /nfs/dbraw/zinc/11/23/61/563112361.db2.gz IYTIDEOSIOFBPE-UHFFFAOYSA-N 0 0 430.504 4.719 1 10 in-vivo IJCFRN COC(=O)c1c2c(ccc1O)n(Cc1ccccc1Cl)c1c2C(=O)c2ccccc2C1=O ZINC000001663325 562924417 /nfs/dbraw/zinc/92/44/17/562924417.db2.gz QBEJZMUIKAXLBG-UHFFFAOYSA-N 0 0 445.858 4.611 1 10 IJCFRN Cc1cc(N(C)CCO)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671993 562999970 /nfs/dbraw/zinc/99/99/70/562999970.db2.gz WTOMXQPJJMYNRR-BJMVGYQFSA-N 0 0 445.441 4.522 1 10 IJCFRN COc1cccc2c1nc1cc(C)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000026934962 563037826 /nfs/dbraw/zinc/03/78/26/563037826.db2.gz AYBQOHIVXOUGTE-UHFFFAOYSA-N 0 0 437.521 4.829 1 10 IJCFRN O=C(c1cc(F)cc(C(F)(F)F)c1)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O ZINC000071282281 563161538 /nfs/dbraw/zinc/16/15/38/563161538.db2.gz DXTJGSQKTCJUPA-LJQANCHMSA-N 0 0 429.373 4.937 1 10 IJCFRN Oc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccc(Cl)cc1)CC2 ZINC000029123384 563073998 /nfs/dbraw/zinc/07/39/98/563073998.db2.gz VVPNFBJDMSBEHM-UHFFFAOYSA-N 0 0 445.799 4.576 1 10 IJCFRN O=C1O[C@H]([C@H](O)CCc2ccccc2)[C@@H](c2cc(F)ccc2O)N1c1cccc(F)c1 ZINC000029129191 563075396 /nfs/dbraw/zinc/07/53/96/563075396.db2.gz XBKUWUYFYXGJCH-DNVJHFABSA-N 0 0 425.431 4.731 1 10 IJCFRN Nc1ccc(Nc2ccc(Nc3nc(N)nc(OCc4ccccc4)c3[N+](=O)[O-])cc2)cc1 ZINC000066077480 563157699 /nfs/dbraw/zinc/15/76/99/563157699.db2.gz FXTIOWSHKSPXSW-UHFFFAOYSA-N 0 0 443.467 4.615 1 10 IJCFRN CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccccc3F)N2)c1O ZINC000002935399 562930776 /nfs/dbraw/zinc/93/07/76/562930776.db2.gz ORAXDGDJIROABU-CPJSRVTESA-N 0 0 434.467 4.633 1 10 IJCFRN CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccccc3F)N2)c1O ZINC000002935394 562930799 /nfs/dbraw/zinc/93/07/99/562930799.db2.gz ORAXDGDJIROABU-NLFFAJNJSA-N 0 0 434.467 4.633 1 10 IJCFRN CCCCCCOc1cc(OC)c(OC)c2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c12 ZINC000013822671 563010085 /nfs/dbraw/zinc/01/00/85/563010085.db2.gz OBYSICXICMQVSB-UHFFFAOYSA-N 0 0 444.480 4.856 1 10 IJCFRN CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1 ZINC000038839731 563098470 /nfs/dbraw/zinc/09/84/70/563098470.db2.gz QMUBWWRYMZUVPL-UHFFFAOYSA-N 0 0 430.913 4.554 1 10 IJCFRN COc1cc(C(=O)Nc2ccc3nc(-c4ccc(N(C)C)cc4)oc3c2)cc(OC)c1OC ZINC000040875986 563109389 /nfs/dbraw/zinc/10/93/89/563109389.db2.gz GOTJNCSFLYEHQJ-UHFFFAOYSA-N 0 0 447.491 4.839 1 10 IJCFRN COc1cc([C@H]2CC(c3ccccc3O)=NN2C(=S)Nc2ccc(C)cc2)ccc1O ZINC000040895048 563110395 /nfs/dbraw/zinc/11/03/95/563110395.db2.gz UONGQVAFMQJEGK-HXUWFJFHSA-N 0 0 433.533 4.963 1 10 IJCFRN CC(=O)OCN(C)/N=N/c1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013531079 562992028 /nfs/dbraw/zinc/99/20/28/562992028.db2.gz BGAMOZWTRCVNIL-WCWDXBQESA-N 0 0 429.278 4.587 1 10 IJCFRN O=[N+]([O-])c1ccc(C2=NN(c3ccnc4cc(Cl)ccc43)[C@](O)(C(F)(F)F)C2)cc1 ZINC000028568392 563058528 /nfs/dbraw/zinc/05/85/28/563058528.db2.gz SBKUKULJKWRRLF-GOSISDBHSA-N 0 0 436.777 4.662 1 10 IJCFRN CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C(=O)Nc2ccccc2)C1 ZINC000045286095 563128258 /nfs/dbraw/zinc/12/82/58/563128258.db2.gz FXNPEDAMRUWVAY-NTKDMRAZSA-N 0 0 442.563 4.519 1 10 IJCFRN O=C(c1ccc(C(F)(F)F)c(F)c1)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O ZINC000071281286 563161445 /nfs/dbraw/zinc/16/14/45/563161445.db2.gz ZTMVSRJEQFNODC-LJQANCHMSA-N 0 0 429.373 4.937 1 10 IJCFRN CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3ccc(F)cc3)N2)c1O ZINC000002934409 562930813 /nfs/dbraw/zinc/93/08/13/562930813.db2.gz QPMIIEZVJIZOAU-NBGIEHNGSA-N 0 0 434.467 4.633 1 10 IJCFRN COc1cc(N(C)Cc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc(OC)c1OC ZINC000036338680 563093029 /nfs/dbraw/zinc/09/30/29/563093029.db2.gz GKCPAHKDKQGDPA-BUHFOSPRSA-N 0 0 447.535 4.583 1 10 IJCFRN COc1ccc2c(c1)[C@@H](NC(=O)Nc1cccc3n[nH]cc31)CCN2Cc1ccccc1 ZINC000038216400 563097041 /nfs/dbraw/zinc/09/70/41/563097041.db2.gz AYMSYYHWAONOKI-QFIPXVFZSA-N 0 0 427.508 4.845 1 10 IJCFRN O=C1c2ccc(Sc3ccc(Br)cc3)cc2C(=O)c2cc(O)c(O)cc21 ZINC000095576981 563186161 /nfs/dbraw/zinc/18/61/61/563186161.db2.gz SIRXSEBHGHTHGO-UHFFFAOYSA-N 0 0 427.275 4.787 1 10 IJCFRN CCCCCCOc1c(OC)c(OC)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c21 ZINC000013822683 563010276 /nfs/dbraw/zinc/01/02/76/563010276.db2.gz WJPCYLUUHQHBPQ-UHFFFAOYSA-N 0 0 430.453 4.553 1 10 IJCFRN Nc1ccc(S(=O)(=O)[N-]c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cn2)cc1 ZINC000026842135 563037524 /nfs/dbraw/zinc/03/75/24/563037524.db2.gz VGKVVTZRZJGXMQ-UHFFFAOYSA-N 0 0 441.516 4.910 1 10 IJCFRN CC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccccc1)N1CCN(c2ccccc2C)CC1 ZINC000027321829 563041515 /nfs/dbraw/zinc/04/15/15/563041515.db2.gz BZKVKMVLJFZIQQ-RQZHXJHFSA-N 0 0 436.559 4.951 1 10 IJCFRN Cc1cc(=O)c2ccc([O-])c(C[N@H+](CCc3ccccc3)Cc3ccc([N+](=O)[O-])cc3)c2o1 ZINC000064516833 563154331 /nfs/dbraw/zinc/15/43/31/563154331.db2.gz MRIGVCSXIRGYEI-UHFFFAOYSA-N 0 0 444.487 4.960 1 10 IJCFRN CCCCCCOc1c(=O)c2c(O)cc(OC)c(OC)c2oc1-c1ccc(O)c(O)c1 ZINC000013822673 563010197 /nfs/dbraw/zinc/01/01/97/563010197.db2.gz NHFYSGVFQGSRJD-UHFFFAOYSA-N 0 0 430.453 4.553 1 10 IJCFRN CCOC(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3c(C(=O)NC)cccc32)c1 ZINC000027524821 563043155 /nfs/dbraw/zinc/04/31/55/563043155.db2.gz AIICYPPNNOFIRK-UHFFFAOYSA-N 0 0 444.491 4.552 1 10 IJCFRN O=C1O[C@H]([C@H](O)CCc2ccccc2)[C@@H](c2ccc(F)cc2O)N1c1cccc(F)c1 ZINC000029129235 563075362 /nfs/dbraw/zinc/07/53/62/563075362.db2.gz ADWUPXKDZAKHKM-YMPZKCBVSA-N 0 0 425.431 4.731 1 10 IJCFRN O=C(Nc1ccc2c(c1)C(=O)c1cc(NC(=O)c3ccccc3)ccc1C2=O)c1ccccc1 ZINC000040412492 563101848 /nfs/dbraw/zinc/10/18/48/563101848.db2.gz IJKYLKHKCJTQGH-UHFFFAOYSA-N 0 0 446.462 4.967 1 10 in-vivo IJCFRN COc1cc([C@H]2CC(c3ccccc3O)=NN2C(=S)Nc2ccccc2C)ccc1O ZINC000040423073 563102585 /nfs/dbraw/zinc/10/25/85/563102585.db2.gz FDPMSDOQKYGNAQ-HXUWFJFHSA-N 0 0 433.533 4.963 1 10 IJCFRN Nc1ccc(Oc2ccc(Nc3nc(N)nc(OCc4ccccc4)c3[N+](=O)[O-])cc2)cc1 ZINC000066077483 563157701 /nfs/dbraw/zinc/15/77/01/563157701.db2.gz FVZNMXVMBVYCQN-UHFFFAOYSA-N 0 0 444.451 4.664 1 10 IJCFRN Nc1ccc(NC(=O)c2cccnc2[S@@](=O)C(c2ccccc2)c2ccccc2)cc1 ZINC000013605239 562997200 /nfs/dbraw/zinc/99/72/00/562997200.db2.gz MGAFFMOBTACWFX-WJOKGBTCSA-N 0 0 427.529 4.813 1 10 IJCFRN Cc1c([C@@H](O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000013762084 563005303 /nfs/dbraw/zinc/00/53/03/563005303.db2.gz BSQJYQPWHDYDFX-LJQANCHMSA-N 0 0 427.419 4.591 1 10 IJCFRN O=C(NCCc1ccc(O)c(O)c1)C12C[C@@H]3C[C@H](C1)CC(c1ccc(Cl)cc1)(C3)C2 ZINC000034846070 563088246 /nfs/dbraw/zinc/08/82/46/563088246.db2.gz NEOXEHZXYBCPRQ-FLCJAFJVSA-N 0 0 425.956 4.948 1 10 IJCFRN CCOC(=O)[C@]12Cc3cc(N(C)C)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12 ZINC000036382908 563094108 /nfs/dbraw/zinc/09/41/08/563094108.db2.gz PRSVZSBIQGLSAC-NAKRPHOHSA-N 0 0 440.543 4.507 3 10 IJCFRN COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(CCC(C)C)c3)O2)cc(O)c1O ZINC000085596418 291391145 /nfs/dbraw/zinc/39/11/45/291391145.db2.gz GDRIYSAPVTZOPJ-QTEQDKRBSA-N 0 0 430.541 4.614 1 10 biogenic,in-vitro IJCFRN COc1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)Nc2ccc(N)cc2)cc1 ZINC000029038460 563071687 /nfs/dbraw/zinc/07/16/87/563071687.db2.gz UMWVRSOGAPROHF-UHFFFAOYSA-N 0 0 425.448 4.523 1 10 IJCFRN COc1cc([C@@H]2CC(c3ccccc3O)=NN2C(=S)Nc2ccc(C)cc2)ccc1O ZINC000029044414 563072450 /nfs/dbraw/zinc/07/24/50/563072450.db2.gz UONGQVAFMQJEGK-FQEVSTJZSA-N 0 0 433.533 4.963 1 10 IJCFRN Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2cc[nH]c(=O)c2c1 ZINC000040972852 563114926 /nfs/dbraw/zinc/11/49/26/563114926.db2.gz DDZOMVBQBMBGEB-UHFFFAOYSA-N 0 0 439.515 4.592 1 10 IJCFRN CO[C@]12C(=C(c3ccccc3)C1c1ccc(O)c3ncccc13)C(=O)c1ccccc1C2=O ZINC000096934482 563199305 /nfs/dbraw/zinc/19/93/05/563199305.db2.gz NNNRBILAJMIHQJ-CUBQBAPOSA-N 0 0 433.463 4.945 1 10 IJCFRN COc1ccc([C@H](NC(=O)c2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1OC ZINC000017360756 563021989 /nfs/dbraw/zinc/02/19/89/563021989.db2.gz JVQDKPGGCMHFRG-NRFANRHFSA-N 0 0 449.894 4.525 3 10 IJCFRN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2c(OC)cccc21 ZINC000029470885 563080608 /nfs/dbraw/zinc/08/06/08/563080608.db2.gz HUKGIPVRPRQDQF-UHFFFAOYSA-N 0 0 436.537 4.862 1 10 IJCFRN Cc1cccc(NC(=O)CN2C(=O)/C(=C/c3ccc(Cc4ccco4)o3)SC2=S)c1 ZINC000045255041 563127255 /nfs/dbraw/zinc/12/72/55/563127255.db2.gz XVUIMNMSEIKAEO-UNOMPAQXSA-N 0 0 438.530 4.612 1 10 IJCFRN CCOc1ccc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OC ZINC000095557678 563181733 /nfs/dbraw/zinc/18/17/33/563181733.db2.gz DCESOQIBGCABTO-XFFZJAGNSA-N 0 0 426.341 4.596 1 10 IJCFRN CCC(=O)Nc1ccc(N2C(=O)/C(=C/c3ccc(O)c(OC)c3)N=C2c2ccccc2)cc1 ZINC000006040746 562946015 /nfs/dbraw/zinc/94/60/15/562946015.db2.gz MNLQWDMBDYUKBZ-QNGOZBTKSA-N 0 0 441.487 4.584 1 10 IJCFRN O=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)c1cc(Br)ccc1O ZINC000028009728 563049675 /nfs/dbraw/zinc/04/96/75/563049675.db2.gz XKTYQIMDYOETAX-UHFFFAOYSA-N 0 0 428.282 4.603 1 10 IJCFRN COc1cccc([C@@H]2[C@@H]([C@H](O)CCc3ccccc3)OC(=O)N2c2cccc(F)c2)c1O ZINC000029129236 563075392 /nfs/dbraw/zinc/07/53/92/563075392.db2.gz WXWRNUKPILJYGJ-KIFXHHALSA-N 0 0 437.467 4.600 1 10 IJCFRN CN(C)c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1 ZINC000034642797 563086776 /nfs/dbraw/zinc/08/67/76/563086776.db2.gz FMSMQKUCQBYLNX-LHHJGKSTSA-N 0 0 443.463 4.567 1 10 IJCFRN COc1ccc(NC(=S)N2N=C(c3ccccc3O)C[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000040395327 563100708 /nfs/dbraw/zinc/10/07/08/563100708.db2.gz ZFOQLSACIVWGHD-HXUWFJFHSA-N 0 0 449.532 4.663 1 10 IJCFRN CCOc1cccc2cc(C(=O)N3N=C(c4cccnc4)C[C@@H]3c3ccccc3O)oc21 ZINC000071280564 563161447 /nfs/dbraw/zinc/16/14/47/563161447.db2.gz RYVYKTUEZLLCFU-HXUWFJFHSA-N 0 0 427.460 4.924 1 10 IJCFRN CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000095590393 563189999 /nfs/dbraw/zinc/18/99/99/563189999.db2.gz JVGQUBQKBOAEDR-UHFFFAOYSA-N 0 0 438.593 4.933 1 10 IJCFRN COc1ccc(-c2nc([C@H]3CC(c4ccc(O)cc4)=NN3c3ccccc3)no2)cc1OC ZINC000096911224 563197860 /nfs/dbraw/zinc/19/78/60/563197860.db2.gz CWUPUOOPPGUMPC-OAQYLSRUSA-N 0 0 442.475 4.815 1 10 IJCFRN O=C1c2ccccc2C(=O)c2c3nc(-c4ccc(OCCCn5ccnc5)cc4)[nH]c3ccc21 ZINC000028643754 563060624 /nfs/dbraw/zinc/06/06/24/563060624.db2.gz AULJAGKSIXDGBY-UHFFFAOYSA-N 0 0 448.482 4.671 1 10 IJCFRN O=C1c2ccccc2C(=O)c2c(NCCc3ccccn3)ccc(NCCc3ccccn3)c21 ZINC000031440405 563083365 /nfs/dbraw/zinc/08/33/65/563083365.db2.gz UZKTVLLMGQHAOJ-UHFFFAOYSA-N 0 0 448.526 4.561 1 10 IJCFRN CC(C)=CCC/C(C)=C/Cc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc(O)c1O ZINC000040587695 563105541 /nfs/dbraw/zinc/10/55/41/563105541.db2.gz SSQQBMVHIQQAQB-HRNJHOTLSA-N 0 0 426.509 4.781 1 10 IJCFRN CC(C)c1cccc(N2C(=O)c3ccc(OC(=O)CCc4ccc(N)cc4)cc3C2=O)c1 ZINC000053294278 563141732 /nfs/dbraw/zinc/14/17/32/563141732.db2.gz MUBVPSJDBVKXNQ-UHFFFAOYSA-N 0 0 428.488 4.731 1 10 IJCFRN C[C@@H]1CCC[C@H](CO[C@@H]2CCC[C@H](/C=C3\C(=O)[N-]N(C(=O)[s+]4cccc4)C3=O)C2)C1 ZINC000066157554 563159707 /nfs/dbraw/zinc/15/97/07/563159707.db2.gz RPBWERXPOMPCDJ-VJRMETJVSA-O 0 0 431.578 4.605 1 10 IJCFRN CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3ccccc3F)N2)c1O ZINC000002935389 562930766 /nfs/dbraw/zinc/93/07/66/562930766.db2.gz ORAXDGDJIROABU-NBGIEHNGSA-N 0 0 434.467 4.633 1 10 IJCFRN COc1ccccc1[C@H]1NC(c2ccc3c(c2)OCO3)=C[C@@H](c2cc(Cl)ccc2O)N1 ZINC000002934397 562930807 /nfs/dbraw/zinc/93/08/07/562930807.db2.gz BNDCGTJBCUFNCG-CYFREDJKSA-N 0 0 436.895 4.757 1 10 IJCFRN CC(=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(O)c1O)CCCC(C)(C)O ZINC000014680352 563014701 /nfs/dbraw/zinc/01/47/01/563014701.db2.gz WCDJIWAYGSJPBT-LDEBPVJWSA-N 0 0 442.508 4.646 1 10 IJCFRN Cc1c(C(=O)CC(C)C)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000040405984 563101294 /nfs/dbraw/zinc/10/12/94/563101294.db2.gz IPKFVMVQPMZDFF-UHFFFAOYSA-N 0 0 430.957 4.982 1 10 IJCFRN CCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049109278 563138181 /nfs/dbraw/zinc/13/81/81/563138181.db2.gz YIZSSRKAWPWUOQ-JOCHJYFZSA-N 0 0 440.547 4.799 1 10 IJCFRN O=C(c1cc(F)cc(C(F)(F)F)c1)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O ZINC000071282279 563161500 /nfs/dbraw/zinc/16/15/00/563161500.db2.gz DXTJGSQKTCJUPA-IBGZPJMESA-N 0 0 429.373 4.937 1 10 IJCFRN COc1cc([C@H](CCC(C)C)CC(=O)C[C@H](O)CCc2ccc(O)c(O)c2)ccc1O ZINC000085626295 291391177 /nfs/dbraw/zinc/39/11/77/291391177.db2.gz QCUJUMBWCONHDT-UYAOXDASSA-N 0 0 430.541 4.675 1 10 biogenic,in-vitro IJCFRN COc1cc(/C=C/c2cc3oc(-c4ccc(O)c(O)c4)c(C(C)=O)c3c(=O)o2)ccc1O ZINC000014555393 563014514 /nfs/dbraw/zinc/01/45/14/563014514.db2.gz LWDOBNFZTXHPQD-ZZXKWVIFSA-N 0 0 434.400 4.551 1 10 IJCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2nc2c(OC)cccc21 ZINC000027185225 563040234 /nfs/dbraw/zinc/04/02/34/563040234.db2.gz QEEGFEPZHPAAER-UHFFFAOYSA-N 0 0 437.521 4.829 1 10 IJCFRN O=[N+]([O-])c1ccc(C2=NN(c3ccnc4cc(Cl)ccc43)[C@@](O)(C(F)(F)F)C2)cc1 ZINC000028568393 563058569 /nfs/dbraw/zinc/05/85/69/563058569.db2.gz SBKUKULJKWRRLF-SFHVURJKSA-N 0 0 436.777 4.662 1 10 IJCFRN CC(=CCc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)cc2O1)CCCC(C)(C)O ZINC000038800774 563098355 /nfs/dbraw/zinc/09/83/55/563098355.db2.gz CCNNANWAOVGRMQ-XLPSYMGOSA-N 0 0 442.508 4.646 1 10 IJCFRN COc1cc(C(=O)Nc2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)cc(OC)c1OC ZINC000040875983 563109404 /nfs/dbraw/zinc/10/94/04/563109404.db2.gz SYCVPYFTMRCYKT-UHFFFAOYSA-N 0 0 447.491 4.839 1 10 IJCFRN O=C1C=C(OCc2cccc(Cl)c2)C=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12 ZINC000043065223 563117825 /nfs/dbraw/zinc/11/78/25/563117825.db2.gz BIVPHUOIFUDUSK-UHFFFAOYSA-N 0 0 426.808 4.515 1 10 IJCFRN O=C1/C(=C/c2ccccn2)SC(=S)N1CCNc1ccnc2cc(Cl)ccc21 ZINC000095586866 563189232 /nfs/dbraw/zinc/18/92/32/563189232.db2.gz ILCIMJXSHJUNBS-PDGQHHTCSA-N 0 0 426.954 4.597 1 10 IJCFRN O=C1OC[C@H](c2ccc(N3CCN(c4ccccc4)CC3)cc2)N1c1ccc2[nH]cnc2c1 ZINC000096168043 563195191 /nfs/dbraw/zinc/19/51/91/563195191.db2.gz GCUQCDXDDFSUNF-RUZDIDTESA-N 0 0 439.519 4.587 1 10 IJCFRN CO[C@@]12C(=C(c3ccccc3)C1c1ccc(O)c3ncccc13)C(=O)c1ccccc1C2=O ZINC000096934483 563199300 /nfs/dbraw/zinc/19/93/00/563199300.db2.gz NNNRBILAJMIHQJ-UFHPHHKVSA-N 0 0 433.463 4.945 1 10 IJCFRN CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccc(F)cc3)N2)c1O ZINC000002934410 562930797 /nfs/dbraw/zinc/93/07/97/562930797.db2.gz QPMIIEZVJIZOAU-NLFFAJNJSA-N 0 0 434.467 4.633 1 10 IJCFRN COc1ccccc1[C@H]1NC(c2ccc3c(c2)OCO3)=C[C@H](c2cc(Cl)ccc2O)N1 ZINC000002934394 562930777 /nfs/dbraw/zinc/93/07/77/562930777.db2.gz BNDCGTJBCUFNCG-DVECYGJZSA-N 0 0 436.895 4.757 1 10 IJCFRN Cc1c([C@H](O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000013762086 563005383 /nfs/dbraw/zinc/00/53/83/563005383.db2.gz BSQJYQPWHDYDFX-IBGZPJMESA-N 0 0 427.419 4.591 1 10 IJCFRN CCCCCCOc1c(=O)c2c(OC)cc(OC)c(OC)c2oc1-c1ccc(O)c(O)c1 ZINC000013822669 563010193 /nfs/dbraw/zinc/01/01/93/563010193.db2.gz XCXIRTKHQVBVGK-UHFFFAOYSA-N 0 0 444.480 4.856 1 10 IJCFRN CCOc1cccc2c1nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000026940394 563037982 /nfs/dbraw/zinc/03/79/82/563037982.db2.gz AKUPRYXQZYARQV-UHFFFAOYSA-N 0 0 437.521 4.910 1 10 IJCFRN COc1cccc2c1nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027732175 563046219 /nfs/dbraw/zinc/04/62/19/563046219.db2.gz RKUBDCCTOSDWKU-UHFFFAOYSA-N 0 0 436.537 4.578 1 10 IJCFRN COc1ccc2c(c1)[C@H](NC(=O)Nc1cccc3n[nH]cc31)CCN2Cc1ccccc1 ZINC000038216399 563097114 /nfs/dbraw/zinc/09/71/14/563097114.db2.gz AYMSYYHWAONOKI-JOCHJYFZSA-N 0 0 427.508 4.845 1 10 IJCFRN Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2[nH]c(=O)ccc2c1 ZINC000040973502 563115054 /nfs/dbraw/zinc/11/50/54/563115054.db2.gz RMPGQDVYEOONRW-UHFFFAOYSA-N 0 0 439.515 4.592 1 10 IJCFRN CC(C)(C)c1ccc(N2C(=O)c3ccc(OC(=O)CCc4ccc(N)cc4)cc3C2=O)cc1 ZINC000053314944 563142197 /nfs/dbraw/zinc/14/21/97/563142197.db2.gz CCGZCYDVCURNBK-UHFFFAOYSA-N 0 0 442.515 4.905 1 10 IJCFRN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(C(=O)c4ccc(F)cc4)c3[C@@H]12 ZINC000064447829 563153302 /nfs/dbraw/zinc/15/33/02/563153302.db2.gz CKTFTIVZFKPLTM-DEOSSOPVSA-N 0 0 425.463 4.616 1 10 IJCFRN COc1ccccc1[C@@H]1NC(c2ccc3c(c2)OCO3)=C[C@@H](c2cc(Cl)ccc2O)N1 ZINC000002934395 562930788 /nfs/dbraw/zinc/93/07/88/562930788.db2.gz BNDCGTJBCUFNCG-YADARESESA-N 0 0 436.895 4.757 1 10 IJCFRN CCCCCCOc1c(=O)c2c(O)c(OC)c(OC)cc2oc1-c1ccc(O)c(O)c1 ZINC000013822681 563010258 /nfs/dbraw/zinc/01/02/58/563010258.db2.gz LCCJDNOVKBUOHX-UHFFFAOYSA-N 0 0 430.453 4.553 1 10 IJCFRN COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccc(N=Nc2ccccc2)cc1 ZINC000026498738 563032716 /nfs/dbraw/zinc/03/27/16/563032716.db2.gz SVGMDFMENGZGOK-XJPNONJMSA-N 0 0 445.475 4.682 1 10 IJCFRN COc1ccccc1NC(=S)N1N=C(c2ccccc2O)C[C@H]1c1ccc(O)c(OC)c1 ZINC000029044613 563072551 /nfs/dbraw/zinc/07/25/51/563072551.db2.gz WKTYBKVZCRIWLI-IBGZPJMESA-N 0 0 449.532 4.663 1 10 IJCFRN CCCCCc1cc(CC[C@H]2C[C@@H](O)C[C@@H](c3cc(O)c(O)c(OC)c3)O2)ccc1O ZINC000085596420 291389498 /nfs/dbraw/zinc/38/94/98/291389498.db2.gz LMFOOICIYWILJW-QTEQDKRBSA-N 0 0 430.541 4.759 1 10 biogenic,in-vitro IJCFRN COc1ccccc1[C@@H]1NC(c2ccc3c(c2)OCO3)=C[C@H](c2cc(Cl)ccc2O)N1 ZINC000002934392 562930774 /nfs/dbraw/zinc/93/07/74/562930774.db2.gz BNDCGTJBCUFNCG-NTKDMRAZSA-N 0 0 436.895 4.757 1 10 IJCFRN CC(C)=CCc1c(=O)c2c(O)cc3c(c2oc1-c1cc(O)c(O)cc1O)C=CC(C)(C)O3 ZINC000003644941 562937309 /nfs/dbraw/zinc/93/73/09/562937309.db2.gz HDHRTQZSBFUBMJ-UHFFFAOYSA-N 0 0 436.460 4.975 1 10 endogenous,in-man IJCFRN CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(OC)cccc32)c(OC)c1 ZINC000026848043 563037724 /nfs/dbraw/zinc/03/77/24/563037724.db2.gz OHMCPUYRADRRQR-UHFFFAOYSA-N 0 0 437.521 4.910 1 10 IJCFRN COc1ccc(NC(=S)N2N=C(c3ccccc3O)C[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000029044604 563072533 /nfs/dbraw/zinc/07/25/33/563072533.db2.gz ZFOQLSACIVWGHD-FQEVSTJZSA-N 0 0 449.532 4.663 1 10 IJCFRN COc1cc([C@@H]2CC(c3ccccc3O)=NN2C(=S)Nc2ccccc2C)ccc1O ZINC000029044607 563072542 /nfs/dbraw/zinc/07/25/42/563072542.db2.gz FDPMSDOQKYGNAQ-FQEVSTJZSA-N 0 0 433.533 4.963 1 10 IJCFRN Oc1c(O)c(Cl)c2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2 ZINC000029123580 563074038 /nfs/dbraw/zinc/07/40/38/563074038.db2.gz ADPNBQKOFCZDEJ-UHFFFAOYSA-N 0 0 445.799 4.923 1 10 IJCFRN O=C(c1ccc(C(F)(F)F)c(F)c1)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O ZINC000071281284 563161414 /nfs/dbraw/zinc/16/14/14/563161414.db2.gz ZTMVSRJEQFNODC-IBGZPJMESA-N 0 0 429.373 4.937 1 10 IJCFRN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cc(Br)ccc1O ZINC000095558785 563181886 /nfs/dbraw/zinc/18/18/86/563181886.db2.gz PQYBGUPUWLHXKF-MRXNPFEDSA-N 0 0 438.119 4.615 1 10 IJCFRN Nc1ccc(NC(=O)c2cccnc2[S@](=O)C(c2ccccc2)c2ccccc2)cc1 ZINC000013605241 562997191 /nfs/dbraw/zinc/99/71/91/562997191.db2.gz MGAFFMOBTACWFX-HKBQPEDESA-N 0 0 427.529 4.813 1 10 IJCFRN O=C1C=C(OCc2ccc(Cl)cc2)C=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12 ZINC000043012025 563116560 /nfs/dbraw/zinc/11/65/60/563116560.db2.gz BYQBMIHQROWCQG-UHFFFAOYSA-N 0 0 426.808 4.515 1 10 IJCFRN CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3ccc(F)cc3)N2)c1O ZINC000002934407 562930765 /nfs/dbraw/zinc/93/07/65/562930765.db2.gz QPMIIEZVJIZOAU-CJFMBICVSA-N 0 0 434.467 4.633 1 10 IJCFRN CO[C@@H]1C=C[C@](CNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c32)(OC)O1 ZINC000053313166 563142049 /nfs/dbraw/zinc/14/20/49/563142049.db2.gz OIPPCKROLJKWIL-DFBJGRDBSA-N 0 0 429.476 4.870 1 10 IJCFRN CO[C@@H]1C=C[C@@](CNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c32)(OC)O1 ZINC000053313161 563142110 /nfs/dbraw/zinc/14/21/10/563142110.db2.gz OIPPCKROLJKWIL-UQBPGWFLSA-N 0 0 429.476 4.870 1 10 IJCFRN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(C(=O)c4ccccc4F)c3[C@H]12 ZINC000064437199 563153018 /nfs/dbraw/zinc/15/30/18/563153018.db2.gz KOFRRNUJDGKRJS-XMMPIXPASA-N 0 0 425.463 4.616 1 10 IJCFRN