smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)c1cccc(-n3nc(C)cc3C)c1)CCO2 ZINC000011881366 562957883 /nfs/dbraw/zinc/95/78/83/562957883.db2.gz TVQNTYWVMCCFFZ-UHFFFAOYSA-N 0 1 495.627 4.941 1 0 JJAFMN CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1cccn1-c1cccnc1)CC2 ZINC000012031939 562958874 /nfs/dbraw/zinc/95/88/74/562958874.db2.gz IWDOFIDFGOOZIY-SXOMAYOGSA-N 0 1 498.652 4.967 1 0 JJAFMN CCO[C@@H](Cc1ccc(OCC[N@@H+](C)C2c3ccccc3CCc3ccccc32)cc1)C(=O)[O-] ZINC000012358172 562959553 /nfs/dbraw/zinc/95/95/53/562959553.db2.gz YXUKYZQBPFMUTF-MHZLTWQESA-N 0 1 459.586 4.918 1 0 JJAFMN COc1ccc([N-]S(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CC[N@H+]2CCC[C@H]2C1 ZINC000013441439 562963287 /nfs/dbraw/zinc/96/32/87/562963287.db2.gz DVALOPXWVWHIHY-SFHVURJKSA-N 0 1 492.066 4.957 1 0 JJAFMN CCC(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl ZINC000013560319 562975327 /nfs/dbraw/zinc/97/53/27/562975327.db2.gz XVUMUXQGASWUED-UHFFFAOYSA-N 0 1 481.983 4.961 1 0 JJAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C(=O)C2CC2)c1Cl ZINC000013560321 562975337 /nfs/dbraw/zinc/97/53/37/562975337.db2.gz YRPFAUGLERVXFY-UHFFFAOYSA-N 0 1 493.994 4.961 1 0 JJAFMN COc1ccc(C(OCC[N@H+]2CCC[C@H](C(=O)[O-])C2)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000013737898 562986323 /nfs/dbraw/zinc/98/63/23/562986323.db2.gz WARULQPHNNRCJG-QFIPXVFZSA-N 0 1 475.585 4.809 1 0 JJAFMN C[C@@H](O)c1cnc([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[nH]1 ZINC000013738585 562986475 /nfs/dbraw/zinc/98/64/75/562986475.db2.gz IZBZXMFQVPZEGF-BRXVMWLGSA-N 0 1 479.621 4.676 1 0 JJAFMN Nc1ccc(S(=O)(=O)Nc2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761665 562990031 /nfs/dbraw/zinc/99/00/31/562990031.db2.gz CDWYOPDREJTKQH-XMMPIXPASA-N 0 1 494.613 4.929 1 0 JJAFMN COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCCN3CCOCC3)c21 ZINC000013817345 562996801 /nfs/dbraw/zinc/99/68/01/562996801.db2.gz KRAJWPRRKULWHQ-LVPRMVSMSA-N 0 1 467.654 4.625 1 0 JJAFMN O=S1(=O)c2cccc3cccc(c23)N1CCN1CC=C(Cc2c[nH]c3ccc(F)cc23)CC1 ZINC000013826843 562998536 /nfs/dbraw/zinc/99/85/36/562998536.db2.gz DXRDZPVBTJXJJM-UHFFFAOYSA-N 0 1 461.562 4.844 1 0 JJAFMN COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6n5C)CC4)C(=O)O3)c2c1 ZINC000013976088 563004901 /nfs/dbraw/zinc/00/49/01/563004901.db2.gz BMPKSWZOAVAYOT-MHZLTWQESA-N 0 1 470.573 4.893 1 0 JJAFMN C[C@](O)(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000023360855 563020180 /nfs/dbraw/zinc/02/01/80/563020180.db2.gz AIFFHNCKAUEKKT-LJAQVGFWSA-N 0 1 480.599 4.986 1 0 JJAFMN O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@H](CCc2ccccc2)C1 ZINC000025981456 563020972 /nfs/dbraw/zinc/02/09/72/563020972.db2.gz DUQYLOPGLOOVAP-HSZRJFAPSA-N 0 1 478.643 4.684 1 0 JJAFMN O[C@@H](COc1ccccc1)CN1CCN([C@H](c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000026156543 563022613 /nfs/dbraw/zinc/02/26/13/563022613.db2.gz QANOARAUKJDLGL-AOYPEHQESA-N 0 1 470.535 4.852 1 0 JJAFMN O[C@@H](COc1ccccc1)CN1CCN([C@@H](c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000026156529 563022657 /nfs/dbraw/zinc/02/26/57/563022657.db2.gz QANOARAUKJDLGL-RSXGOPAZSA-N 0 1 470.535 4.852 1 0 JJAFMN CCOc1ccccc1N(CC)C(=O)[C@@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1 ZINC000027554633 563046248 /nfs/dbraw/zinc/04/62/48/563046248.db2.gz PQXIXGWYUSOJLV-HXUWFJFHSA-N 0 1 459.030 4.797 1 0 JJAFMN Cc1ccc(Cl)c(O[C@H](CC(C)C)[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028130997 563057357 /nfs/dbraw/zinc/05/73/57/563057357.db2.gz VYTBQMRFXSJOGU-ILBGXUMGSA-N 0 1 472.029 4.783 1 0 JJAFMN Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc12 ZINC000028375926 563062707 /nfs/dbraw/zinc/06/27/07/563062707.db2.gz YBRITUILEXAIBS-UHFFFAOYSA-N 0 1 455.027 4.820 1 0 JJAFMN Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2Cc1cccnc1 ZINC000028529967 563068692 /nfs/dbraw/zinc/06/86/92/563068692.db2.gz UIBIPJLWIWSEAN-UHFFFAOYSA-N 0 1 475.980 4.938 1 0 JJAFMN COc1ccccc1N1CCN(CCCOc2ccc(-c3cn4cc(C)ccc4n3)cc2)CC1 ZINC000028711417 563076486 /nfs/dbraw/zinc/07/64/86/563076486.db2.gz KAURFNYKOIEFHA-UHFFFAOYSA-N 0 1 456.590 4.909 1 0 JJAFMN COC(=O)c1nc(N2CCN(c3ncccc3C(F)(F)F)CC2)[nH]c1-c1ccc(C(F)(F)F)cc1 ZINC000028953855 563088099 /nfs/dbraw/zinc/08/80/99/563088099.db2.gz NBKDYHQVHPQTED-UHFFFAOYSA-N 0 1 499.415 4.623 1 0 JJAFMN C[N@@H+](CCOc1ccc(-c2ccc3c(c2)OCCO3)cc1-c1ccccc1Cl)CC(=O)[O-] ZINC000028958415 563088652 /nfs/dbraw/zinc/08/86/52/563088652.db2.gz AGISHHMJNYUOPX-UHFFFAOYSA-N 0 1 453.922 4.840 1 0 JJAFMN O=C(N[C@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc54)CC3)cc21)c1ccco1 ZINC000029038686 563090864 /nfs/dbraw/zinc/09/08/64/563090864.db2.gz XBIPCIFARHCNNE-QHCPKHFHSA-N 0 1 472.614 4.671 1 0 JJAFMN O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1-c1ccsc1 ZINC000029125837 563094912 /nfs/dbraw/zinc/09/49/12/563094912.db2.gz KXDOWKGEEUCMND-UHFFFAOYSA-N 0 1 491.078 4.721 1 0 JJAFMN O[C@H]1CCC[N@@H+](CCCNc2nc([N-]c3nc(-c4ccccc4)cs3)nc3ccccc32)C1 ZINC000029205269 563098300 /nfs/dbraw/zinc/09/83/00/563098300.db2.gz DWXZBLWZRUENHM-IBGZPJMESA-N 0 1 460.607 4.756 1 0 JJAFMN COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)OC2=O)cc1 ZINC000029409744 563103077 /nfs/dbraw/zinc/10/30/77/563103077.db2.gz UWERSZSISRYZKK-SFHVURJKSA-N 0 1 484.902 4.676 1 0 JJAFMN Cc1ccc(S(=O)(=O)N(CCN(Cc2cnc[nH]2)c2ccccc2)Cc2ccccc2)cc1 ZINC000035049855 563118522 /nfs/dbraw/zinc/11/85/22/563118522.db2.gz UKKKJOVSZGYUPC-UHFFFAOYSA-N 0 1 460.603 4.616 1 0 JJAFMN COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccc2CCc2ccc(cc2)CC3)CC1 ZINC000036215309 563124232 /nfs/dbraw/zinc/12/42/32/563124232.db2.gz ZKXPPFSIRYLWQE-UHFFFAOYSA-N 0 1 497.683 4.911 1 0 JJAFMN CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc2ncn(CC=C(C)C)c2c(Br)c1 ZINC000036330263 563125903 /nfs/dbraw/zinc/12/59/03/563125903.db2.gz FFRXVGBRWDDENU-UHFFFAOYSA-N 0 1 499.481 4.665 1 0 JJAFMN CC(=O)N1CCC[C@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1ccc(S(C)(=O)=O)cc1 ZINC000038336116 563133888 /nfs/dbraw/zinc/13/38/88/563133888.db2.gz LSEWGJQXTKGXRV-QHCPKHFHSA-N 0 1 476.558 4.504 1 0 JJAFMN CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1 ZINC000038389772 563134284 /nfs/dbraw/zinc/13/42/84/563134284.db2.gz XLZSBGWFJTXBDS-UHFFFAOYSA-N 0 1 452.312 4.626 1 0 JJAFMN COc1cc(C(C)=O)ccc1OCCCN1CCC([C@](O)(c2ccc(F)cc2)c2ccccn2)CC1 ZINC000040505528 563144910 /nfs/dbraw/zinc/14/49/10/563144910.db2.gz PRACCFGFOKCDIC-GDLZYMKVSA-N 0 1 492.591 4.849 1 0 JJAFMN C[C@@H](Nc1cc(-c2[nH]c(SC[C@@H](O)CO)nc2-c2ccc(F)cc2)ccn1)c1ccccc1 ZINC000040872642 563151525 /nfs/dbraw/zinc/15/15/25/563151525.db2.gz QUSYAENBUUNCFF-IERDGZPVSA-N 0 1 464.566 4.896 1 0 JJAFMN Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cc[nH]c(=O)c2c1 ZINC000040972870 563161400 /nfs/dbraw/zinc/16/14/00/563161400.db2.gz CGIUUKJIGQUUHJ-UHFFFAOYSA-N 0 1 466.585 4.503 1 0 JJAFMN O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(C(F)(F)F)c1 ZINC000043060509 563165638 /nfs/dbraw/zinc/16/56/38/563165638.db2.gz VZIOYZFIZGDCDE-UHFFFAOYSA-N 0 1 485.344 4.915 1 0 JJAFMN CS(=O)(=O)c1ccc(Nc2[nH+]c3cc(C(=O)[O-])ccc3n2Cc2ccccc2C(F)(F)F)cc1 ZINC000043076998 563166678 /nfs/dbraw/zinc/16/66/78/563166678.db2.gz PBODNFSXTGVHIU-UHFFFAOYSA-N 0 1 489.475 4.949 1 0 JJAFMN O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCN(CCNC(=O)c2cccc(Cl)c2)CC1 ZINC000045168929 563173928 /nfs/dbraw/zinc/17/39/28/563173928.db2.gz RMEXNSQQBFWDTO-FNORWQNLSA-N 0 1 480.823 4.671 1 0 JJAFMN CN1CCC[N@@H+](Cc2cccc(-c3ccc([N-]S(=O)(=O)c4cccc5cccnc54)cc3)c2)CC1 ZINC000045194365 563177014 /nfs/dbraw/zinc/17/70/14/563177014.db2.gz INGWSPPMZBSNTQ-UHFFFAOYSA-N 0 1 486.641 4.840 1 0 JJAFMN C[N@@H+]1CCCN(Cc2cccc(-c3ccc([N-]S(=O)(=O)c4cccc5cccnc54)cc3)c2)CC1 ZINC000045194365 563177016 /nfs/dbraw/zinc/17/70/16/563177016.db2.gz INGWSPPMZBSNTQ-UHFFFAOYSA-N 0 1 486.641 4.840 1 0 JJAFMN C[N@H+]1CCCN(Cc2cccc(-c3ccc([N-]S(=O)(=O)c4cccc5cccnc54)cc3)c2)CC1 ZINC000045194365 563177018 /nfs/dbraw/zinc/17/70/18/563177018.db2.gz INGWSPPMZBSNTQ-UHFFFAOYSA-N 0 1 486.641 4.840 1 0 JJAFMN CCCCCN1CCC[C@H](NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)C1 ZINC000045201334 563178085 /nfs/dbraw/zinc/17/80/85/563178085.db2.gz KWEVGQKRQVGYFY-NRFANRHFSA-N 0 1 497.583 4.891 1 0 JJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)nc(NCCc2ccc(F)cc2)n1 ZINC000045202886 563179147 /nfs/dbraw/zinc/17/91/47/563179147.db2.gz RENILWYQCVQVEZ-VWLOTQADSA-N 0 1 493.627 4.533 1 0 JJAFMN COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCOc3ccccc3)n2)cc1 ZINC000045302041 563186079 /nfs/dbraw/zinc/18/60/79/563186079.db2.gz ASURPOSFLMZQRD-SANMLTNESA-N 0 1 497.599 4.946 1 0 JJAFMN Cc1cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCCc2ccc(F)cc2)n1 ZINC000045319287 563187811 /nfs/dbraw/zinc/18/78/11/563187811.db2.gz ZKTYESLPEFGZHH-DEOSSOPVSA-N 0 1 479.600 4.601 1 0 JJAFMN O=C(Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3)C1CCCC1 ZINC000049088374 563201693 /nfs/dbraw/zinc/20/16/93/563201693.db2.gz LHBIEQDJQZBDIU-UHFFFAOYSA-N 0 1 458.610 4.635 1 0 JJAFMN O[C@@H](CO[C@H](c1ccccc1)c1cccc2ccccc21)CN1CCN(c2ccccn2)CC1 ZINC000049089001 563201748 /nfs/dbraw/zinc/20/17/48/563201748.db2.gz RGLVMZCURNVYNU-VAVYLYDRSA-N 0 1 453.586 4.524 1 0 JJAFMN CCC(C)(C)C(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3 ZINC000049089884 563202055 /nfs/dbraw/zinc/20/20/55/563202055.db2.gz QQXDCLSUQHUKKQ-UHFFFAOYSA-N 0 1 460.626 4.881 1 0 JJAFMN CC(C)(C)c1cc(C(=O)Cn2c3cc(N)ccc3nc2NCCCO)cc(C(C)(C)C)c1O ZINC000053313348 563205879 /nfs/dbraw/zinc/20/58/79/563205879.db2.gz PYXBKLPBXMYBFM-UHFFFAOYSA-N 0 1 452.599 4.596 1 0 JJAFMN CCCN(c1cc(/C=C\[C@@H]2C[C@H]2C)cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c1)S(C)(=O)=O ZINC000058541870 563207209 /nfs/dbraw/zinc/20/72/09/563207209.db2.gz ATBRTKCWBKAENR-UMZYZFFBSA-N 0 1 494.661 4.998 1 0 JJAFMN CCC(CC)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1 ZINC000058604294 563208462 /nfs/dbraw/zinc/20/84/62/563208462.db2.gz MTQZXEPQQIJYAY-UHFFFAOYSA-N 0 1 481.681 4.729 1 0 JJAFMN CN1CCN(c2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1 ZINC000003815480 562928915 /nfs/dbraw/zinc/92/89/15/562928915.db2.gz PQCDARQYKPNDHN-UHFFFAOYSA-N 0 1 495.414 4.798 1 0 JJAFMN COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 ZINC000013526336 562971511 /nfs/dbraw/zinc/97/15/11/562971511.db2.gz BDDILKIYGPCTCK-PKNBQFBNSA-N 0 1 462.421 4.734 1 0 JJAFMN COc1ccccc1N1CCN(CCCCNC(=O)c2sc3ccccc3c2Cl)CC1 ZINC000013526214 562971518 /nfs/dbraw/zinc/97/15/18/562971518.db2.gz SFJPQQAKXJGNOP-UHFFFAOYSA-N 0 1 458.027 4.896 1 0 JJAFMN C[NH+]1CCN(C(=O)Cn2c3ccc(C(=O)[O-])cc3c(C3CCCCC3)c2-c2ccccc2)CC1 ZINC000013646620 562980780 /nfs/dbraw/zinc/98/07/80/562980780.db2.gz ZFMAYNXSMHGXFT-UHFFFAOYSA-N 0 1 459.590 4.828 1 0 JJAFMN COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1 ZINC000013677364 562983681 /nfs/dbraw/zinc/98/36/81/562983681.db2.gz ZZFIFEVVRSMBSF-UHFFFAOYSA-N 0 1 455.602 4.599 1 0 JJAFMN O=C(N(CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)N1CCOCC1 ZINC000013682634 562984282 /nfs/dbraw/zinc/98/42/82/562984282.db2.gz RYZQCXZUKJQLBT-UHFFFAOYSA-N 0 1 476.417 4.500 1 0 JJAFMN C[C@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3cccc(Cl)c32)C[C@H](C)N1C ZINC000013758963 562989117 /nfs/dbraw/zinc/98/91/17/562989117.db2.gz QZMPDJDTESUUCE-HOTGVXAUSA-N 0 1 453.949 4.796 1 0 JJAFMN C[C@@H]1SC(C)(C)C(=O)N1CCCCN1CCN(c2nsc3cc(Cl)ccc32)CC1 ZINC000013759382 562989245 /nfs/dbraw/zinc/98/92/45/562989245.db2.gz JLTMLNZUNUBPBT-HNNXBMFYSA-N 0 1 453.077 4.552 1 0 JJAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760921 562989721 /nfs/dbraw/zinc/98/97/21/562989721.db2.gz FLKHEWXEYTUALG-KZQOYIJHSA-N 0 1 496.648 4.974 1 0 JJAFMN COc1cc2c(cc1OCCCCN1CCOCC1)ncnc2Nc1ccc(Cl)cc1F ZINC000013803326 562994782 /nfs/dbraw/zinc/99/47/82/562994782.db2.gz HFMHGWWJWDMFFN-UHFFFAOYSA-N 0 1 460.937 4.666 1 0 JJAFMN COc1ccccc1N(C)C1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1 ZINC000013804944 562995039 /nfs/dbraw/zinc/99/50/39/562995039.db2.gz DLHGSZRCHURVAU-UHFFFAOYSA-N 0 1 450.627 4.604 1 0 JJAFMN O=C(CCN1CCN(c2ccc(F)cc2)CC1)N[C@@H]1c2ccccc2CSc2ccccc21 ZINC000013820585 562997488 /nfs/dbraw/zinc/99/74/88/562997488.db2.gz FCKJJBUPRCAWSV-HHHXNRCGSA-N 0 1 461.606 4.849 1 0 JJAFMN O=C(C1=C2C(=C(O)N(c3ccc(Cl)c(Cl)c3)C2O)[C@H](c2ccccc2)N1)c1ccccc1 ZINC000013915974 563004643 /nfs/dbraw/zinc/00/46/43/563004643.db2.gz WMWJWVVDNQAKMI-LRSLUSHPSA-N 0 1 465.336 4.695 1 0 JJAFMN CCCCN1C(=O)[C@@H](CC2CCCCC2)NC(=O)C12CCN(Cc1cnc(-c3ccccc3)[nH]1)CC2 ZINC000013919295 563004756 /nfs/dbraw/zinc/00/47/56/563004756.db2.gz ODQZDIKXBXEYOO-RUZDIDTESA-N 0 1 491.680 4.509 1 0 JJAFMN O[C@@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccc(F)c1 ZINC000022927610 563017812 /nfs/dbraw/zinc/01/78/12/563017812.db2.gz BHHJTFXBOFBIOD-MHZLTWQESA-N 0 1 484.562 4.951 1 0 JJAFMN C[C@](O)(CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022927043 563017898 /nfs/dbraw/zinc/01/78/98/563017898.db2.gz OHPAOOGXAIKXAT-NDEPHWFRSA-N 0 1 466.572 4.596 1 0 JJAFMN CO[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360837 563020026 /nfs/dbraw/zinc/02/00/26/563020026.db2.gz SPVLIWURVCWIKT-NDEPHWFRSA-N 0 1 480.599 4.946 1 0 JJAFMN O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@H](CCc2ccccc2)C1 ZINC000025984514 563021075 /nfs/dbraw/zinc/02/10/75/563021075.db2.gz YKHPFCVXIGYTRM-RUZDIDTESA-N 0 1 490.604 4.761 1 0 JJAFMN Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@@H](CCN1CCN(c2ccc(C)cn2)CC1)O3 ZINC000026474456 563028033 /nfs/dbraw/zinc/02/80/33/563028033.db2.gz QWHSBYINCXCKII-XMMPIXPASA-N 0 1 468.601 4.999 1 0 JJAFMN CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccc3sccc3c2)ccc1O ZINC000026824564 563035809 /nfs/dbraw/zinc/03/58/09/563035809.db2.gz LWCOXYXAWDASLT-XUZZJYLKSA-N 0 1 482.627 4.585 1 0 JJAFMN CCN(C(=O)C(C)(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC ZINC000027556375 563046420 /nfs/dbraw/zinc/04/64/20/563046420.db2.gz HPXJRERRHPEUAT-UHFFFAOYSA-N 0 1 459.030 4.797 1 0 JJAFMN CN(Cc1nn[nH]n1)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000027638139 563047926 /nfs/dbraw/zinc/04/79/26/563047926.db2.gz HKEDNGJQBGWNSF-QGZVFWFLSA-N 0 1 459.394 4.627 1 0 JJAFMN O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc(Cl)cnc1NCc1ccco1 ZINC000028523767 563066987 /nfs/dbraw/zinc/06/69/87/563066987.db2.gz CBNHBNWNTKQCFT-UHFFFAOYSA-N 0 1 459.377 4.988 1 0 JJAFMN COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Oc1cccc(C(F)(F)F)c1F)CC2 ZINC000028524690 563067221 /nfs/dbraw/zinc/06/72/21/563067221.db2.gz WDHCYJJLJDGDGA-GASCZTMLSA-N 0 1 481.490 4.943 1 0 JJAFMN C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(=O)c2c(O)cc(-c3ccccc3Cl)oc1-2 ZINC000028639832 563072126 /nfs/dbraw/zinc/07/21/26/563072126.db2.gz FGIYCQIAITURAD-GFCCVEGCSA-N 0 1 458.898 4.671 1 0 JJAFMN COc1cc2c(cc1[N-]S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CC[N@@H+](C)CC2 ZINC000028704268 563075170 /nfs/dbraw/zinc/07/51/70/563075170.db2.gz ZVIRWXRCUVYDPI-UHFFFAOYSA-N 0 1 456.995 4.847 1 0 JJAFMN COc1ccccc1N1CCN(CCCOc2ccc(-c3cn4ccc(C)cc4n3)cc2)CC1 ZINC000028711419 563076473 /nfs/dbraw/zinc/07/64/73/563076473.db2.gz NTRYGIZSQHIHMD-UHFFFAOYSA-N 0 1 456.590 4.909 1 0 JJAFMN O=C(C1=C2C(=C(O)N(c3ccc(Cl)c(Cl)c3)C2O)[C@@H](c2ccccc2)N1)c1ccccc1 ZINC000028763469 563078346 /nfs/dbraw/zinc/07/83/46/563078346.db2.gz WMWJWVVDNQAKMI-CBPXPLCBSA-N 0 1 465.336 4.695 1 0 JJAFMN CCN(CC)C(=O)c1ccc([C@@H](c2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000028762491 563078353 /nfs/dbraw/zinc/07/83/53/563078353.db2.gz GOLMFFFPKWMDPL-GDLZYMKVSA-N 0 1 485.628 4.805 1 0 JJAFMN COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5ccc6ccccc6n5)CC4)C(=O)O3)c2c1 ZINC000028893414 563085440 /nfs/dbraw/zinc/08/54/40/563085440.db2.gz WRUAHFQBYNBLLM-MHZLTWQESA-N 0 1 468.557 4.950 1 0 JJAFMN CS(=O)(=O)c1ccc(-c2noc([C@H](CC3CC3)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1 ZINC000029126542 563095275 /nfs/dbraw/zinc/09/52/75/563095275.db2.gz XCCSSVMRGIQMGF-APWZRJJASA-N 0 1 453.967 4.802 1 0 JJAFMN CCOc1cc(C[NH+]2CCC(Nc3nc4ccc(C(=O)[O-])cc4o3)CC2)cc(OCC)c1F ZINC000034963972 563117719 /nfs/dbraw/zinc/11/77/19/563117719.db2.gz GPUPSEARQVSUKB-UHFFFAOYSA-N 0 1 457.502 4.539 1 0 JJAFMN Cc1cc2c(cccc2OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1 ZINC000038941560 563135799 /nfs/dbraw/zinc/13/57/99/563135799.db2.gz XGYCZQLTMCLJJN-RUZDIDTESA-N 0 1 455.602 4.623 1 0 JJAFMN CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(-c4ccncc4)c2)n3C)ccn1 ZINC000040409079 563140473 /nfs/dbraw/zinc/14/04/73/563140473.db2.gz NELAFYWTTAJIPE-UHFFFAOYSA-N 0 1 450.502 4.926 1 0 JJAFMN CN1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2Cl)C1 ZINC000040413733 563141159 /nfs/dbraw/zinc/14/11/59/563141159.db2.gz XWVPAMSXCIHGDF-ZWKOTPCHSA-N 0 1 482.839 4.734 1 0 JJAFMN COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[C@H](C)N1CCOCC1 ZINC000040913470 563154911 /nfs/dbraw/zinc/15/49/11/563154911.db2.gz SBGGEGBXNPOMAC-GIZXNFQBSA-N 0 1 484.959 4.995 1 0 JJAFMN CN(CCC[N@@H+](C)Cc1ccc(C(=O)[O-])cc1)CC(=O)Nc1ccc(Oc2ccc(F)cc2)cc1 ZINC000040933982 563157041 /nfs/dbraw/zinc/15/70/41/563157041.db2.gz AGZATRQKWBZWEJ-UHFFFAOYSA-N 0 1 479.552 4.709 1 0 JJAFMN COc1ccc2c(c1)n(-c1ccccc1)c(Cc1cccc(F)c1C)c2C(=O)N1CCNCC1 ZINC000043206835 563168828 /nfs/dbraw/zinc/16/88/28/563168828.db2.gz KYBHINSMPOVFDS-UHFFFAOYSA-N 0 1 457.549 4.723 1 0 JJAFMN C[NH+](C)CCOc1ccc(-c2cc(-c3ccnc(N)n3)c(-c3ccc(Cl)c([O-])c3)o2)cc1 ZINC000045195247 563177444 /nfs/dbraw/zinc/17/74/44/563177444.db2.gz MMWDAIWECGYLGW-UHFFFAOYSA-N 0 1 450.926 4.952 1 0 JJAFMN Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@H]2CCN(Cc3ccc(F)cc3Cl)C2)no1 ZINC000045321787 563188279 /nfs/dbraw/zinc/18/82/79/563188279.db2.gz DMGPOSNKCIDPJT-FQEVSTJZSA-N 0 1 454.933 4.665 1 0 JJAFMN Nc1cc(CN2CCC(N(C(=O)NCc3ccc(F)cc3)c3ccc(Cl)cc3)CC2)ccn1 ZINC000049072019 563201426 /nfs/dbraw/zinc/20/14/26/563201426.db2.gz SLKZDILCMYJAFM-UHFFFAOYSA-N 0 1 467.976 4.837 1 0 JJAFMN CN(C)c1ncc(C(=O)Nc2ccc(F)cc2F)c(Nc2ccc(Oc3ccnc(N)c3)c(F)c2)n1 ZINC000049088140 563201631 /nfs/dbraw/zinc/20/16/31/563201631.db2.gz BIZAUQGRBCDFSE-UHFFFAOYSA-N 0 1 495.465 4.725 1 0 JJAFMN CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn32)c(F)c1 ZINC000049111584 563202325 /nfs/dbraw/zinc/20/23/25/563202325.db2.gz BBYIZUORJHYAIY-VXKWHMMOSA-N 0 1 492.558 4.863 1 0 JJAFMN CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4)cn2)CC1 ZINC000049803298 563204121 /nfs/dbraw/zinc/20/41/21/563204121.db2.gz CSYSNPSPLOLFFI-UHFFFAOYSA-N 0 1 469.420 4.634 1 0 in-vitro JJAFMN N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000053006621 563204930 /nfs/dbraw/zinc/20/49/30/563204930.db2.gz PLIQWXNVJOPJOT-BJKOFHAPSA-N 0 1 450.475 4.856 1 0 JJAFMN CCC(CC)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000058590515 563208025 /nfs/dbraw/zinc/20/80/25/563208025.db2.gz BLRAWZSIIAPMMK-UHFFFAOYSA-N 0 1 451.636 4.976 1 0 JJAFMN CC1=Nc2ccc(Cl)cc2[C@H](c2ccccc2)N1CCN1CCN(C(=O)c2ccco2)CC1 ZINC000058650384 563208593 /nfs/dbraw/zinc/20/85/93/563208593.db2.gz LZBVDXKZVXPKHV-VWLOTQADSA-N 0 1 462.981 4.846 1 0 in-vitro JJAFMN COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2CC(C)=O)cc1 ZINC000003795968 562928339 /nfs/dbraw/zinc/92/83/39/562928339.db2.gz VBQCTFVNGZBNTP-FCHUYYIVSA-N 0 1 462.512 4.544 1 0 JJAFMN Cc1csc([C@H](C)N(C)C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)n1 ZINC000012304507 562959430 /nfs/dbraw/zinc/95/94/30/562959430.db2.gz BRTLNMWPMYIBGH-IBGZPJMESA-N 0 1 450.608 4.723 3 0 JJAFMN O=c1ccc(-n2cnc3ccccc32)nn1CCCCCCN1CCN(c2ccccc2Cl)CC1 ZINC000013475437 562966953 /nfs/dbraw/zinc/96/69/53/562966953.db2.gz QJBKKZFBLFTQSP-UHFFFAOYSA-N 0 1 491.039 4.618 1 0 JJAFMN O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)ccc1NCc1nccs1 ZINC000013685215 562984456 /nfs/dbraw/zinc/98/44/56/562984456.db2.gz FDKOBCYTMUKPAV-UHFFFAOYSA-N 0 1 485.009 4.532 1 0 JJAFMN COc1cc(NC(=O)C2CCCCC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000013756905 562988777 /nfs/dbraw/zinc/98/87/77/562988777.db2.gz WBQWTTNQBIPRBR-FQEVSTJZSA-N 0 1 470.013 4.872 1 0 JJAFMN COc1cc(NC(=O)c2ccccc2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000013756907 562988791 /nfs/dbraw/zinc/98/87/91/562988791.db2.gz ZLDLWKBRAOVFDO-FQEVSTJZSA-N 0 1 463.965 4.605 1 0 JJAFMN N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)cc(Cl)c1)C(c1ccccc1)c1ccccc1 ZINC000013779045 562991314 /nfs/dbraw/zinc/99/13/14/562991314.db2.gz MHIRPWIZCYBJQX-UKILVPOCSA-N 0 1 496.438 4.760 1 0 JJAFMN COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@@]2(C1)CCCN(Cc1nnc[nH]1)[C@H]2c1ccccc1 ZINC000013818514 562996982 /nfs/dbraw/zinc/99/69/82/562996982.db2.gz CUFZTGAKJQIXIH-PUZWTLIVSA-N 0 1 488.510 4.992 1 0 JJAFMN Brc1cccc(Nc2ncnc3cc4c(ccn4CCCN4CCOCC4)cc32)c1 ZINC000021289313 563016680 /nfs/dbraw/zinc/01/66/80/563016680.db2.gz NFCOOGUSNHUTQY-UHFFFAOYSA-N 0 1 466.383 4.813 1 0 JJAFMN O[C@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022032712 563016757 /nfs/dbraw/zinc/01/67/57/563016757.db2.gz FRNMVZXBCHKPGE-HHHXNRCGSA-N 0 1 466.572 4.812 1 0 JJAFMN CS(=O)(=O)c1ccc(CN2CCCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022451505 563017062 /nfs/dbraw/zinc/01/70/62/563017062.db2.gz HCFDUPSAZMNUPP-UHFFFAOYSA-N 0 1 462.659 4.820 1 0 JJAFMN C[C@@H](O)[C@H](c1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927047 563017842 /nfs/dbraw/zinc/01/78/42/563017842.db2.gz RFFDKCHSEPZTDT-JIPXPUAJSA-N 0 1 466.572 4.811 1 0 JJAFMN O=C([O-])c1ccc2c(c1)[C@@H](SCCN1CC[NH+](Cc3ccccc3)CC1)c1ccccc1CO2 ZINC000022941735 563019862 /nfs/dbraw/zinc/01/98/62/563019862.db2.gz AAGQTOSVLSYVDV-MHZLTWQESA-N 0 1 474.626 4.918 1 0 JJAFMN Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4cccc5cccnc54)cc3)cc2N)cc1 ZINC000026376924 563026242 /nfs/dbraw/zinc/02/62/42/563026242.db2.gz MRDUHZZITQBHNA-UHFFFAOYSA-N 0 1 455.543 4.779 1 0 JJAFMN CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(Cl)c(Cl)c2)ccc1O ZINC000026820795 563035635 /nfs/dbraw/zinc/03/56/35/563035635.db2.gz GQJAVNFENAKQBP-OFNKIYASSA-N 0 1 495.428 4.678 1 0 JJAFMN CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2cccc3ccccc32)ccc1O ZINC000026835620 563036581 /nfs/dbraw/zinc/03/65/81/563036581.db2.gz BXVUSXZDBIYIGC-SQHAQQRYSA-N 0 1 476.598 4.524 1 0 JJAFMN CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2c3cccc4cccc(c34)C2=O)CC1 ZINC000027986969 563053791 /nfs/dbraw/zinc/05/37/91/563053791.db2.gz PPVDAAUUVUIOTL-UHFFFAOYSA-N 0 1 471.601 4.724 1 0 JJAFMN CN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1 ZINC000028114721 563056564 /nfs/dbraw/zinc/05/65/64/563056564.db2.gz JUMPCWAQQRLNBV-UHFFFAOYSA-N 0 1 498.414 4.640 1 0 JJAFMN Cc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1 ZINC000028235319 563058469 /nfs/dbraw/zinc/05/84/69/563058469.db2.gz CONLBRJPCFRHHU-UHFFFAOYSA-N 0 1 459.981 4.991 1 0 JJAFMN COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Nc1cccc(C(F)(F)F)c1F)CC2 ZINC000028524604 563067208 /nfs/dbraw/zinc/06/72/08/563067208.db2.gz FNAMOYCZOLUALI-GASCZTMLSA-N 0 1 480.506 4.977 1 0 JJAFMN O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCN3CCCCC3)c2=O)cc1 ZINC000028526705 563068002 /nfs/dbraw/zinc/06/80/02/563068002.db2.gz TVUDGMKSVPODMY-UHFFFAOYSA-N 0 1 487.629 4.618 1 0 JJAFMN COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1 ZINC000028528898 563068321 /nfs/dbraw/zinc/06/83/21/563068321.db2.gz LJBGICYMBISKHE-UHFFFAOYSA-N 0 1 452.558 4.847 1 0 JJAFMN CC(C)(C)c1nc(N2CCN(CCCCn3c(=O)ccc4ccccc43)CC2)cc(C(F)(F)F)n1 ZINC000028568380 563070067 /nfs/dbraw/zinc/07/00/67/563070067.db2.gz LRTWYJMSDIOBGF-UHFFFAOYSA-N 0 1 487.570 4.710 1 0 JJAFMN O=C(C1=C2C(=C(O)N(c3ccc(Cl)c(Cl)c3)C2O)[C@@H](c2ccccc2)N1)c1ccccc1 ZINC000028763471 563078368 /nfs/dbraw/zinc/07/83/68/563078368.db2.gz WMWJWVVDNQAKMI-CIAFKFPVSA-N 0 1 465.336 4.695 1 0 JJAFMN CCCc1ccc([C@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC)N3C/C=C/I)cc1 ZINC000028768123 563078865 /nfs/dbraw/zinc/07/88/65/563078865.db2.gz LRZIIDDMLMCOJY-ROFMWPMVSA-N 0 1 453.364 4.697 1 0 JJAFMN COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C(\C)Br ZINC000028878842 563084567 /nfs/dbraw/zinc/08/45/67/563084567.db2.gz XBBMUPXDWVQMOZ-ZGXSERFNSA-N 0 1 466.420 4.608 1 0 JJAFMN Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4nc(C(F)(F)F)oc4c3CC2)n1C ZINC000029127526 563095784 /nfs/dbraw/zinc/09/57/84/563095784.db2.gz ABWRXTVIPWIMTE-UHFFFAOYSA-N 0 1 492.527 4.522 1 0 JJAFMN COc1ccc([C@H](c2cccs2)c2ccc(OC[C@H](O)CN3CCSCC3)cc2)cc1 ZINC000029130293 563097014 /nfs/dbraw/zinc/09/70/14/563097014.db2.gz AHDKFRZJRKFUCV-BWKNWUBXSA-N 0 1 455.645 4.725 1 0 JJAFMN O=C1C[C@H](c2nn[nH]n2)Oc2cc(COc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 ZINC000029462264 563103827 /nfs/dbraw/zinc/10/38/27/563103827.db2.gz IAGCJPRHIHQXHK-AREMUKBSSA-N 0 1 479.496 4.612 1 0 JJAFMN O=C1C[C@@H](c2nn[nH]n2)Oc2cc(COc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 ZINC000029462260 563103868 /nfs/dbraw/zinc/10/38/68/563103868.db2.gz IAGCJPRHIHQXHK-SANMLTNESA-N 0 1 479.496 4.612 1 0 JJAFMN O=c1[nH]c2ccccc2n1CCCN1CCC(Nc2nc3cccnc3n2Cc2ccc(F)cc2)CC1 ZINC000029563370 563107200 /nfs/dbraw/zinc/10/72/00/563107200.db2.gz CPYYVNPUVWBHCB-UHFFFAOYSA-N 0 1 499.594 4.641 1 0 JJAFMN Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc23)ccc1-n1ccnc1 ZINC000034356803 563113235 /nfs/dbraw/zinc/11/32/35/563113235.db2.gz GDPUKPSOVRKLCI-HDICACEKSA-N 0 1 461.541 4.847 1 0 JJAFMN S=C(NCCCc1cnc[nH]1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccccn1 ZINC000036382095 563127968 /nfs/dbraw/zinc/12/79/68/563127968.db2.gz ZKFFYFQIUVCSBM-UHFFFAOYSA-N 0 1 477.465 4.605 1 0 JJAFMN Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(Cl)c(Cl)c3)C2)n1C ZINC000038360690 563134034 /nfs/dbraw/zinc/13/40/34/563134034.db2.gz OTIQETSFLFLTJQ-YCRPNKLZSA-N 0 1 464.422 4.841 1 0 JJAFMN C[C@H](Nc1cc(-c2[nH]c(SC[C@@H](O)CO)nc2-c2ccc(F)cc2)ccn1)c1ccccc1 ZINC000040872640 563151495 /nfs/dbraw/zinc/15/14/95/563151495.db2.gz QUSYAENBUUNCFF-KKSFZXQISA-N 0 1 464.566 4.896 1 0 JJAFMN CN(CCC[N@@H+](C)Cc1ccc(C(=O)[O-])cc1F)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040934685 563157536 /nfs/dbraw/zinc/15/75/36/563157536.db2.gz KWPPULAADZMARI-UHFFFAOYSA-N 0 1 479.552 4.709 1 0 JJAFMN CS(=O)(=O)N1CCC[C@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1ccc(F)cc1 ZINC000043119352 563167263 /nfs/dbraw/zinc/16/72/63/563167263.db2.gz NJFKMVKAUCLNDA-NRFANRHFSA-N 0 1 452.511 4.653 1 0 JJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCc2ccccc2)n1 ZINC000045168037 563173447 /nfs/dbraw/zinc/17/34/47/563173447.db2.gz JIFLAMJSRJSNOK-SANMLTNESA-N 0 1 483.591 4.918 1 0 JJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCOc2ccccc2)n1 ZINC000045169100 563174039 /nfs/dbraw/zinc/17/40/39/563174039.db2.gz GMQIUNCUPQJSPN-DEOSSOPVSA-N 0 1 487.629 4.677 1 0 JJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCc2ccccc2C)n1 ZINC000045187915 563174512 /nfs/dbraw/zinc/17/45/12/563174512.db2.gz SYWMQLFOWUZOPZ-MHZLTWQESA-N 0 1 495.627 4.924 1 0 JJAFMN CCC[C@H](C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)n1 ZINC000045188029 563174688 /nfs/dbraw/zinc/17/46/88/563174688.db2.gz ORYOIZWEGXWEJL-RDPSFJRHSA-N 0 1 461.610 4.604 1 0 JJAFMN CCCCCN1CC[C@H](NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 ZINC000045196432 563177975 /nfs/dbraw/zinc/17/79/75/563177975.db2.gz FTOPEIFYVHWIBB-FQEVSTJZSA-N 0 1 483.556 4.501 1 0 JJAFMN O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(Nc2ccc(Br)cc2)nc1 ZINC000045201708 563178360 /nfs/dbraw/zinc/17/83/60/563178360.db2.gz PPLKFSZLXIYFIY-NRFANRHFSA-N 0 1 451.368 4.592 1 0 JJAFMN CCCCCN1CC[C@@H](NS(=O)(=O)c2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)C1 ZINC000045230406 563181191 /nfs/dbraw/zinc/18/11/91/563181191.db2.gz OCFKMJPRNQJUMM-HXUWFJFHSA-N 0 1 483.556 4.501 1 0 JJAFMN Nc1ncc(-c2cccc(CCN3CCOCC3)c2)cc1-c1nc2cc(Br)ccc2[nH]1 ZINC000045334427 563189437 /nfs/dbraw/zinc/18/94/37/563189437.db2.gz XDXSYZMTHFHBTG-UHFFFAOYSA-N 0 1 478.394 4.511 1 0 JJAFMN CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CN2CCCC2)cc1 ZINC000045385552 563194393 /nfs/dbraw/zinc/19/43/93/563194393.db2.gz LZHSKPVMSXCTTB-UHFFFAOYSA-N 0 1 462.575 4.807 1 0 JJAFMN CN(C(=O)Nc1c(Cl)cccc1Cl)c1cc(Nc2ccc(N3CCN(C)CC3)cc2)ncn1 ZINC000052961780 563204824 /nfs/dbraw/zinc/20/48/24/563204824.db2.gz BEHOVGWUVGMGHL-UHFFFAOYSA-N 0 1 486.407 4.947 1 0 JJAFMN CCN1CCN(CC(=O)Nc2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)n3C)cc2)CC1 ZINC000058602575 563208391 /nfs/dbraw/zinc/20/83/91/563208391.db2.gz UKLKEGQMDNBDNY-UHFFFAOYSA-N 0 1 479.628 4.997 1 0 JJAFMN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C[N@H+](C)CCOc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000001488188 562920280 /nfs/dbraw/zinc/92/02/80/562920280.db2.gz KMNLASVDSCDDGU-KBMSDVMXSA-N 0 1 496.629 4.736 1 0 JJAFMN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C[N@@H+](C)CCOc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000001488188 562920282 /nfs/dbraw/zinc/92/02/82/562920282.db2.gz KMNLASVDSCDDGU-KBMSDVMXSA-N 0 1 496.629 4.736 1 0 JJAFMN CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3F)cc21 ZINC000006718464 562938315 /nfs/dbraw/zinc/93/83/15/562938315.db2.gz KIPJKVFPFLSCTH-UHFFFAOYSA-N 0 1 473.549 4.838 1 0 JJAFMN CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1cccn1-c1ccccn1)CC2 ZINC000011791445 562957815 /nfs/dbraw/zinc/95/78/15/562957815.db2.gz HBUOZKVLVIEQOW-SXOMAYOGSA-N 0 1 498.652 4.967 1 0 JJAFMN COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4OC)CC3)on2)cc1OC ZINC000013441302 562963325 /nfs/dbraw/zinc/96/33/25/562963325.db2.gz GDILZWFRCXVWFM-UHFFFAOYSA-N 0 1 451.567 4.512 1 0 JJAFMN O=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1CN1CCC(C(=O)c2ccccc2)CC1 ZINC000013475791 562967069 /nfs/dbraw/zinc/96/70/69/562967069.db2.gz RGQULMBULIGJHL-UHFFFAOYSA-N 0 1 471.557 4.832 1 0 JJAFMN CCCN(C)C(=O)C[N@H+]1C[C@H](c2cccc3ccccc32)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760904 562989644 /nfs/dbraw/zinc/98/96/44/562989644.db2.gz HQYUSLKXUOBZCW-IEUSDUHPSA-N 0 1 460.574 4.558 1 0 JJAFMN CC(=O)Nc1ccc(SC[C@@H](CC(C)C)N2CCN(CCc3ccccc3)CCC2=O)cc1 ZINC000013829755 562999139 /nfs/dbraw/zinc/99/91/39/562999139.db2.gz GOQZLHYAKYXTHV-RUZDIDTESA-N 0 1 467.679 4.929 1 0 JJAFMN CCCN(c1cc(/C=C\[C@H]2C[C@@H]2C)cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c1)S(C)(=O)=O ZINC000014961919 563008422 /nfs/dbraw/zinc/00/84/22/563008422.db2.gz ATBRTKCWBKAENR-VCZZCCNYSA-N 0 1 494.661 4.998 1 0 JJAFMN COc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CCN(C4CCCCC4)[C@@H](C)C3)cc2)cc1 ZINC000022924590 563017419 /nfs/dbraw/zinc/01/74/19/563017419.db2.gz RSOCHPRSLOSOOO-LEWJYISDSA-N 0 1 456.652 4.928 1 0 JJAFMN C=C1N=C(C)C(C(=O)OC)[C@H](c2cc(C(=O)c3ccc(C)cc3)c(OC)cc2OC)C1C(=O)OC ZINC000026391756 563027263 /nfs/dbraw/zinc/02/72/63/563027263.db2.gz VFPCWDNJZUDNHS-NSEBISDSSA-N 0 1 479.529 4.664 1 0 JJAFMN Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@@H](CCN1CCN(c2ncccc2C)CC1)O3 ZINC000026400250 563027555 /nfs/dbraw/zinc/02/75/55/563027555.db2.gz GFJVFGMXSQBUES-XMMPIXPASA-N 0 1 468.601 4.999 1 0 JJAFMN O=C([O-])[C@H](OCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000026644232 563031651 /nfs/dbraw/zinc/03/16/51/563031651.db2.gz PQAPWPWSTXNXTL-CLJLJLNGSA-N 0 1 464.993 4.890 1 0 JJAFMN O=C(CCc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1)Nc1ccc(N2CCOCC2=O)cc1 ZINC000027209508 563041863 /nfs/dbraw/zinc/04/18/63/563041863.db2.gz XCRMSONDHWBPJX-UHFFFAOYSA-N 0 1 480.977 4.879 1 0 JJAFMN O=[S@@](CC1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1 ZINC000027894367 563053045 /nfs/dbraw/zinc/05/30/45/563053045.db2.gz YPKSAFDKUNDMOL-JGCGQSQUSA-N 0 1 450.579 4.637 1 0 JJAFMN Cc1cc(C(=O)Nc2ccc(-n3ccnc3CN)cc2F)n(-c2cc3ccccc3cc2F)n1 ZINC000028239857 563058622 /nfs/dbraw/zinc/05/86/22/563058622.db2.gz ZJRHNZQKYOYSNO-UHFFFAOYSA-N 0 1 458.472 4.509 1 0 JJAFMN COc1cc(OC)c(-c2cc(-c3ccncc3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1OC ZINC000028466904 563065034 /nfs/dbraw/zinc/06/50/34/563065034.db2.gz MVKSCGANVLUMPD-UHFFFAOYSA-N 0 1 497.599 4.554 1 0 JJAFMN O=C(c1cscn1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21 ZINC000028529973 563068669 /nfs/dbraw/zinc/06/86/69/563068669.db2.gz BILMIPXQRPJSTI-UHFFFAOYSA-N 0 1 495.992 4.640 1 0 JJAFMN O=C(c1cccnc1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21 ZINC000028529960 563068673 /nfs/dbraw/zinc/06/86/73/563068673.db2.gz MNCBMBGKEPQQPH-UHFFFAOYSA-N 0 1 489.963 4.578 1 0 JJAFMN CCc1nc(N)nc(NCc2ccccc2)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000028572562 563071303 /nfs/dbraw/zinc/07/13/03/563071303.db2.gz KMLUWVPGJPHDFB-UHFFFAOYSA-N 0 1 487.629 4.916 1 0 JJAFMN CCCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000028817812 563079889 /nfs/dbraw/zinc/07/98/89/563079889.db2.gz SBPSJQLYVXFZFV-AREMUKBSSA-N 0 1 477.649 4.987 1 0 JJAFMN CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000028817813 563079922 /nfs/dbraw/zinc/07/99/22/563079922.db2.gz SBPSJQLYVXFZFV-SANMLTNESA-N 0 1 477.649 4.987 1 0 JJAFMN Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(C)(F)F)oc4cc3CC2)n1C ZINC000029126995 563095382 /nfs/dbraw/zinc/09/53/82/563095382.db2.gz KGDPFNITOFAOLP-UHFFFAOYSA-N 0 1 488.564 4.614 1 0 JJAFMN Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(F)c(F)c2)n1C)CC3 ZINC000029127299 563095619 /nfs/dbraw/zinc/09/56/19/563095619.db2.gz ZTSFFHIKWHSHGP-UHFFFAOYSA-N 0 1 469.561 4.793 1 0 JJAFMN CCC1(CC)CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1 ZINC000029411130 563103266 /nfs/dbraw/zinc/10/32/66/563103266.db2.gz SKGRTEMWUXRRIA-MXFKJGIDSA-N 0 1 473.698 4.644 1 0 JJAFMN COC(=O)Cc1cc(Br)c([O-])c(-c2[nH]c3ccc(C(N)=[NH2+])cc3c2Cc2ccccc2)c1 ZINC000029482691 563105434 /nfs/dbraw/zinc/10/54/34/563105434.db2.gz ALMDEWURCSIRPS-UHFFFAOYSA-N 0 1 492.373 4.893 1 0 JJAFMN CC(C)C[C@@H]1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC(C)C)C1=O ZINC000034252194 563112834 /nfs/dbraw/zinc/11/28/34/563112834.db2.gz DFTIVEDQZSJGFD-SANMLTNESA-N 0 1 477.649 4.843 1 0 JJAFMN Cc1cc(C)c2c(-c3ccccc3)nn(CCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c2n1 ZINC000035080200 563119037 /nfs/dbraw/zinc/11/90/37/563119037.db2.gz POKBGRITKPDMIG-UHFFFAOYSA-N 0 1 488.035 4.941 1 0 JJAFMN Cc1cc(C)c2c(c1)N(CCCN1CCN(c3ccccc3)CC1)C(=O)c1cc(Cl)nnc1O2 ZINC000038943077 563135920 /nfs/dbraw/zinc/13/59/20/563135920.db2.gz XRZIVBKESMOPEZ-UHFFFAOYSA-N 0 1 477.996 4.712 1 0 JJAFMN CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(Br)c2)n3C)ccn1 ZINC000040394282 563138617 /nfs/dbraw/zinc/13/86/17/563138617.db2.gz QAJOXJZSGDUPMT-UHFFFAOYSA-N 0 1 452.312 4.626 1 0 JJAFMN COc1cc(C(C)=O)ccc1OCCCN1CCC([C@@](O)(c2ccc(F)cc2)c2ccccn2)CC1 ZINC000040505526 563144912 /nfs/dbraw/zinc/14/49/12/563144912.db2.gz PRACCFGFOKCDIC-LJAQVGFWSA-N 0 1 492.591 4.849 1 0 JJAFMN CN(CC(N)=O)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000040575338 563146387 /nfs/dbraw/zinc/14/63/87/563146387.db2.gz GUZKLWUGCGHFHH-SVFBPWRDSA-N 0 1 474.445 4.973 1 0 JJAFMN COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(Br)ccc3o2)CC1 ZINC000040584403 563146683 /nfs/dbraw/zinc/14/66/83/563146683.db2.gz ABNWTYHEAATIEC-UHFFFAOYSA-N 0 1 486.410 4.536 1 0 JJAFMN FC(F)(F)c1nc2c(cccc2OCCN2CCN(c3cccc4[nH]c(C(F)(F)F)nc43)CC2)[nH]1 ZINC000040894319 563153640 /nfs/dbraw/zinc/15/36/40/563153640.db2.gz RAWNXBFPDHQTHO-UHFFFAOYSA-N 0 1 498.431 4.678 1 0 JJAFMN COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H](C)N1CCOCC1 ZINC000040913472 563154926 /nfs/dbraw/zinc/15/49/26/563154926.db2.gz SBGGEGBXNPOMAC-WUTVXBCWSA-N 0 1 484.959 4.995 1 0 JJAFMN COc1ccc(-c2ccc3c(c2)[nH]nc3-c2nc3c(cccc3N3CCN(C)CC3)[nH]2)c(OC)c1 ZINC000040916868 563155754 /nfs/dbraw/zinc/15/57/54/563155754.db2.gz YWCPAMUOHSOOGH-UHFFFAOYSA-N 0 1 468.561 4.542 1 0 JJAFMN O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(Cl)c1 ZINC000042923235 563163775 /nfs/dbraw/zinc/16/37/75/563163775.db2.gz MIMKNLQHPAODPM-UHFFFAOYSA-N 0 1 451.792 4.550 1 0 JJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCc2ccccc2)n1 ZINC000045167961 563173443 /nfs/dbraw/zinc/17/34/43/563173443.db2.gz HGWUPFIURIZHGE-DEOSSOPVSA-N 0 1 471.630 4.841 1 0 JJAFMN C[NH+](C)CCOc1ccc(-c2cc(-c3ccc(Cl)c([O-])c3)c(-c3ccnc(N)n3)o2)cc1 ZINC000045190112 563175397 /nfs/dbraw/zinc/17/53/97/563175397.db2.gz DBWCXLNNIVSHLQ-UHFFFAOYSA-N 0 1 450.926 4.952 1 0 JJAFMN O=S(=O)([N-]c1cccc(CCN2CCC([NH+]3CCCCC3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000045192530 563176403 /nfs/dbraw/zinc/17/64/03/563176403.db2.gz MAEKIYLJGUOMOJ-UHFFFAOYSA-N 0 1 495.611 4.999 1 0 JJAFMN Cc1cc(N[C@@H](CC(C)C)C(=O)NCCc2ccccc2)nc(NCCc2cccs2)n1 ZINC000045193507 563176640 /nfs/dbraw/zinc/17/66/40/563176640.db2.gz SFSDBARJKKNFOJ-QFIPXVFZSA-N 0 1 451.640 4.687 1 0 JJAFMN Cc1c2ccc(N(C)c3ccnc(Nc4ccc5c(c4)nc(NC(C)C)n5C)n3)cc2nn1C ZINC000045195543 563177599 /nfs/dbraw/zinc/17/75/99/563177599.db2.gz VMJUMDHYUZCKRK-UHFFFAOYSA-N 0 1 455.570 4.890 1 0 JJAFMN CCCCCN1CC[C@@H](NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 ZINC000045196435 563177957 /nfs/dbraw/zinc/17/79/57/563177957.db2.gz FTOPEIFYVHWIBB-HXUWFJFHSA-N 0 1 483.556 4.501 1 0 JJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCc2ccc(F)cc2)n1 ZINC000045202123 563178611 /nfs/dbraw/zinc/17/86/11/563178611.db2.gz VOROZEOBSSXAAM-DEOSSOPVSA-N 0 1 489.620 4.980 1 0 JJAFMN CCCCCN1CCC[C@H](NS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)C1 ZINC000045228900 563180573 /nfs/dbraw/zinc/18/05/73/563180573.db2.gz SOTLNERHSXRFBK-NRFANRHFSA-N 0 1 497.583 4.891 1 0 JJAFMN Cc1cc(N[C@@H](CC(C)C)C(=O)NCc2cccc(F)c2)nc(NCCc2ccc(F)cc2)n1 ZINC000045322363 563188495 /nfs/dbraw/zinc/18/84/95/563188495.db2.gz ZFBBWFAKXJVOPC-QHCPKHFHSA-N 0 1 467.564 4.861 1 0 JJAFMN CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1 ZINC000049036265 563198931 /nfs/dbraw/zinc/19/89/31/563198931.db2.gz DAZCBQNFGSWSQG-UHFFFAOYSA-N 0 1 499.619 4.602 1 0 JJAFMN CN1CCN(c2ccc(-c3cnc4c(c3)[C@@H](Oc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1 ZINC000049918350 563204698 /nfs/dbraw/zinc/20/46/98/563204698.db2.gz MJFRZJXTJYZAKJ-FQEVSTJZSA-N 0 1 471.939 4.763 1 0 JJAFMN O=C(/C=C\C(=O)N1CCCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)NC1CCCCC1 ZINC000053199505 563205195 /nfs/dbraw/zinc/20/51/95/563205195.db2.gz NQHABEXWRRBCHF-ZPENIWFXSA-N 0 1 480.052 4.969 1 0 JJAFMN Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccccc3C(F)(F)F)C2)n1C ZINC000058512492 563206817 /nfs/dbraw/zinc/20/68/17/563206817.db2.gz KYPWROFHQUYOCS-QVKFZJNVSA-N 0 1 463.529 4.553 1 0 JJAFMN CC(=O)Nc1cccc(C2CCN(CCNC(=O)c3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1 ZINC000058590597 563208063 /nfs/dbraw/zinc/20/80/63/563208063.db2.gz SDERZCOZZNDDDM-UHFFFAOYSA-N 0 1 499.590 4.732 1 0 JJAFMN CCCc1nc2c(nc(C(=O)OC)cc2C)n1Cc1cc(Br)c(O)c(Br)c1 ZINC000001482990 562920088 /nfs/dbraw/zinc/92/00/88/562920088.db2.gz IAIUZFCPCKFKRG-UHFFFAOYSA-N 0 1 497.187 4.758 1 0 JJAFMN O=Cc1coc2cc(OCCCN3CCC(c4noc5cc(F)ccc54)CC3)ccc2c1=O ZINC000002007418 562924491 /nfs/dbraw/zinc/92/44/91/562924491.db2.gz KXQSQOALQLSOII-UHFFFAOYSA-N 0 1 450.466 4.534 1 0 JJAFMN Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)[nH]c1=O ZINC000003819041 562929154 /nfs/dbraw/zinc/92/91/54/562929154.db2.gz JQURUANNPOVYFL-UHFFFAOYSA-N 0 1 491.595 4.892 1 0 JJAFMN Cc1nc(-c2ccc(CN3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)c(-c2ccccc2)[nH]c1=O ZINC000003819040 562929176 /nfs/dbraw/zinc/92/91/76/562929176.db2.gz VQEYGNWUFJMZPZ-UHFFFAOYSA-N 0 1 491.595 4.892 1 0 JJAFMN CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1cnc(-c3ccccc3)[nH]1)CC2 ZINC000003942900 562930385 /nfs/dbraw/zinc/93/03/85/562930385.db2.gz ODQZDIKXBXEYOO-VWLOTQADSA-N 0 1 491.680 4.509 1 0 JJAFMN Cc1ccc2nc(SCC(=O)N3CCC4(C[C@H]4C(=O)Nc4ccc(F)c(F)c4)CC3)[nH]c2c1 ZINC000011881647 562957898 /nfs/dbraw/zinc/95/78/98/562957898.db2.gz IWPVEFPVFALIIX-INIZCTEOSA-N 0 1 470.545 4.509 1 0 JJAFMN CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cccn1-c1ccccn1)CC2 ZINC000012031518 562958802 /nfs/dbraw/zinc/95/88/02/562958802.db2.gz IMZPNACTHQKQLN-SXOMAYOGSA-N 0 1 498.652 4.967 1 0 JJAFMN C[NH+]1CCN(C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c2-c2ccccc2)CC1 ZINC000013646577 562980775 /nfs/dbraw/zinc/98/07/75/562980775.db2.gz VNBCCYFAHNMDDY-UHFFFAOYSA-N 0 1 459.590 4.828 1 0 JJAFMN N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1Cl)C(c1ccccc1)c1ccccc1 ZINC000013779041 562991344 /nfs/dbraw/zinc/99/13/44/562991344.db2.gz XKTFBARBMJMPTK-WIOPSUGQSA-N 0 1 496.438 4.760 1 0 JJAFMN O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1 ZINC000013782635 562992610 /nfs/dbraw/zinc/99/26/10/562992610.db2.gz SXQSGPCTXZOSBC-UHFFFAOYSA-N 0 1 481.571 4.579 1 0 JJAFMN COc1c(C)cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c1C ZINC000013801644 562994135 /nfs/dbraw/zinc/99/41/35/562994135.db2.gz FRUNRCAIPICADD-UHFFFAOYSA-N 0 1 469.972 4.685 1 0 JJAFMN COc1ccccc1N1CCN(CC[C@@H](Oc2ccc3c(c2)OCO3)c2ccsc2)CC1 ZINC000013861757 563002605 /nfs/dbraw/zinc/00/26/05/563002605.db2.gz WQAAOVBGEWCQHV-JOCHJYFZSA-N 0 1 452.576 4.818 1 0 JJAFMN CO[C@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360840 563020265 /nfs/dbraw/zinc/02/02/65/563020265.db2.gz SPVLIWURVCWIKT-MUUNZHRXSA-N 0 1 480.599 4.946 1 0 JJAFMN Cc1c2c(c(C)c(O)c1C)[C@H](C[N@H+](C)CCOc1ccc(C=C3SC(=O)[N-]C3=O)cc1)C(C)(C)O2 ZINC000025964871 563020558 /nfs/dbraw/zinc/02/05/58/563020558.db2.gz UQTBFJKRXXWVLC-GAASDFDMSA-N 0 1 496.629 4.907 1 0 JJAFMN Cc1c2c(c(C)c(O)c1C)[C@H](C[N@@H+](C)CCOc1ccc(C=C3SC(=O)[N-]C3=O)cc1)C(C)(C)O2 ZINC000025964871 563020559 /nfs/dbraw/zinc/02/05/59/563020559.db2.gz UQTBFJKRXXWVLC-GAASDFDMSA-N 0 1 496.629 4.907 1 0 JJAFMN N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)cc(Cl)c1)C(c1ccccc1)c1ccccc1 ZINC000025969790 563020681 /nfs/dbraw/zinc/02/06/81/563020681.db2.gz MHIRPWIZCYBJQX-ZCYQVOJMSA-N 0 1 496.438 4.760 1 0 JJAFMN N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1Cl)C(c1ccccc1)c1ccccc1 ZINC000025968190 563020698 /nfs/dbraw/zinc/02/06/98/563020698.db2.gz XKTFBARBMJMPTK-DHLKQENFSA-N 0 1 496.438 4.760 1 0 JJAFMN O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](CCc2ccccc2)C1 ZINC000025982909 563020944 /nfs/dbraw/zinc/02/09/44/563020944.db2.gz GMWYRWYOPACUFK-VWLOTQADSA-N 0 1 472.614 4.622 1 0 JJAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(C)cc2C(=O)OC(C)C)c1Cl ZINC000026154442 563022556 /nfs/dbraw/zinc/02/25/56/563022556.db2.gz LXAOXSSCLDXQCM-UHFFFAOYSA-N 0 1 497.982 4.625 1 0 JJAFMN Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@H](CCN1CCN(c2ncccc2C)CC1)O3 ZINC000026400254 563027583 /nfs/dbraw/zinc/02/75/83/563027583.db2.gz GFJVFGMXSQBUES-DEOSSOPVSA-N 0 1 468.601 4.999 1 0 JJAFMN O=C(/C=C/c1cccnc1)NCCCCN1CCN([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000027648507 563048436 /nfs/dbraw/zinc/04/84/36/563048436.db2.gz JJHIAKYLUPUQOV-MEQIQYKBSA-N 0 1 472.608 4.538 1 0 JJAFMN Cc1ccc(Cl)c(O[C@H](CC(C)C)[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028130986 563057297 /nfs/dbraw/zinc/05/72/97/563057297.db2.gz VYTBQMRFXSJOGU-UKILVPOCSA-N 0 1 472.029 4.783 1 0 JJAFMN COc1ccc(NCC2CCCCC2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000028522522 563066626 /nfs/dbraw/zinc/06/66/26/563066626.db2.gz FACXCSYTDSUMIQ-UHFFFAOYSA-N 0 1 479.621 4.811 1 0 JJAFMN CCCc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC)N3C/C=C/I)cc1 ZINC000028768121 563078858 /nfs/dbraw/zinc/07/88/58/563078858.db2.gz LRZIIDDMLMCOJY-LZMGIFGNSA-N 0 1 453.364 4.697 1 0 JJAFMN COc1ccc(Cn2cc(/C=C3/[C@H](O)C4CCN3CC4)c3cc(Br)ccc32)cc1 ZINC000028826460 563082510 /nfs/dbraw/zinc/08/25/10/563082510.db2.gz JNQUKMRSIQVMFE-YBFHISRDSA-N 0 1 453.380 4.888 1 0 JJAFMN COc1ccc(Cn2cc(/C=C3/[C@@H](O)C4CCN3CC4)c3cc(Br)ccc32)cc1 ZINC000028826459 563082513 /nfs/dbraw/zinc/08/25/13/563082513.db2.gz JNQUKMRSIQVMFE-PCZPJENVSA-N 0 1 453.380 4.888 1 0 JJAFMN Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(C)C)oc4cc3CC2)n1C ZINC000029127511 563095798 /nfs/dbraw/zinc/09/57/98/563095798.db2.gz GKDLNLYIGUXYSK-UHFFFAOYSA-N 0 1 466.611 4.626 1 0 JJAFMN O=C1C[C@@H](c2nn[nH]n2)Oc2cc(CCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 ZINC000029406004 563102934 /nfs/dbraw/zinc/10/29/34/563102934.db2.gz JGJWEDAVARVCGK-MHZLTWQESA-N 0 1 477.524 4.819 1 0 JJAFMN O=C1C[C@H](c2nn[nH]n2)Oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 ZINC000029411127 563103182 /nfs/dbraw/zinc/10/31/82/563103182.db2.gz LGLNPUXSMUAKSS-AREMUKBSSA-N 0 1 479.496 4.612 1 0 JJAFMN COC(=O)Nc1nc2ccc(CCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2[nH]1 ZINC000036426532 563130145 /nfs/dbraw/zinc/13/01/45/563130145.db2.gz NWHCBJSFIXGQTE-UHFFFAOYSA-N 0 1 455.824 4.778 1 0 JJAFMN CC(C)NC(=O)c1cccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc32)c1 ZINC000040392735 563138110 /nfs/dbraw/zinc/13/81/10/563138110.db2.gz YOGFIUUAUFTAKN-UHFFFAOYSA-N 0 1 483.503 4.921 1 0 JJAFMN O=C(COc1cccc(Cl)c1)N[C@@H]1CCCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)C1 ZINC000040422523 563141890 /nfs/dbraw/zinc/14/18/90/563141890.db2.gz GHUKLTCOUXCITL-HXUWFJFHSA-N 0 1 492.929 4.704 1 0 JJAFMN C[C@@H](Nc1cc(-c2[nH]c(SC[C@H](O)CO)nc2-c2ccc(F)cc2)ccn1)c1ccccc1 ZINC000040872638 563151530 /nfs/dbraw/zinc/15/15/30/563151530.db2.gz QUSYAENBUUNCFF-IIBYNOLFSA-N 0 1 464.566 4.896 1 0 JJAFMN C[C@@H](Oc1cc(-c2cnc3ccccn32)sc1C(N)=O)c1ccc(CN2CC[C@H](O)C2)cc1Cl ZINC000042989681 563163927 /nfs/dbraw/zinc/16/39/27/563163927.db2.gz KSZQDCYDVPKHGA-WBVHZDCISA-N 0 1 497.020 4.522 1 0 JJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCCc2ccc(F)cc2)n1 ZINC000045168050 563173418 /nfs/dbraw/zinc/17/34/18/563173418.db2.gz VNBGHKVRDAKTJJ-MHZLTWQESA-N 0 1 497.618 4.961 1 0 JJAFMN CN(C)c1ccc(-c2ccc(C(=O)NC3CCN(Cc4ccc5c(c4)OCCO5)CC3)s2)cc1 ZINC000045188173 563174650 /nfs/dbraw/zinc/17/46/50/563174650.db2.gz JFDLKLRHJCKDDE-UHFFFAOYSA-N 0 1 477.630 4.647 1 0 JJAFMN COc1ccccc1CCNc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCc2cccc(F)c2)n1 ZINC000045317778 563187635 /nfs/dbraw/zinc/18/76/35/563187635.db2.gz QZPBXGFWHYIULS-QHCPKHFHSA-N 0 1 479.600 4.730 1 0 JJAFMN 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ZINC000058591166 563208131 /nfs/dbraw/zinc/20/81/31/563208131.db2.gz KISLMUFPBIQGQG-UHFFFAOYSA-N 0 1 486.595 4.747 1 0 JJAFMN COc1ccc([C@H](C)NC(=O)C2CCN(CCOc3ccc(Cl)cc3Cl)CC2)cc1OC ZINC000061895909 563209769 /nfs/dbraw/zinc/20/97/69/563209769.db2.gz SSAXFTYSILEPAC-INIZCTEOSA-N 0 1 481.420 4.979 3 0 JJAFMN CN1CCN(c2ccc(-c3cc(NC=O)c4ncc(-c5ccc(F)c(Cl)c5)n4c3)cc2)CC1 ZINC000061905311 563210310 /nfs/dbraw/zinc/21/03/10/563210310.db2.gz PYBGCHHCTJWOPW-UHFFFAOYSA-N 0 1 463.944 4.781 3 0 JJAFMN O=c1oc2c(c(O)c1[C@H](c1cccc(CS(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2 ZINC000100044682 581101453 /nfs/dbraw/zinc/10/14/53/581101453.db2.gz FKTMHPFYSWFORA-DEOSSOPVSA-N 0 1 479.598 4.915 1 0 JJAFMN CCO[C@H](Cc1ccc(OCC[N@@H+](C)C2c3ccccc3CCc3ccccc32)cc1)C(=O)[O-] ZINC000000588579 562918070 /nfs/dbraw/zinc/91/80/70/562918070.db2.gz YXUKYZQBPFMUTF-HHHXNRCGSA-N 0 1 459.586 4.918 1 0 JJAFMN CCOC(=O)c1sc(=NN=c2[nH]c3ccccc3cc2C2OCCO2)n(Cc2ccccc2)c1C ZINC000001631625 562921866 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O=C([O-])Cc1ccc(COCC[NH+]2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000026647261 563031840 /nfs/dbraw/zinc/03/18/40/563031840.db2.gz PCPNCWCLBSPENB-MUUNZHRXSA-N 0 1 479.020 4.891 1 0 JJAFMN CSc1ccc2c(c1)[C@H](c1ccc(F)cc1)C[C@@H]2N1CCN(CCN2CCN(C(C)C)C2=O)CC1 ZINC000026660069 563032675 /nfs/dbraw/zinc/03/26/75/563032675.db2.gz AYQDRJYOATYGDZ-BDYUSTAISA-N 0 1 496.696 4.888 1 0 JJAFMN CSc1ccc2c(c1)[C@@H](c1ccc(F)cc1)C[C@@H]2N1CCN(CCN2CCN(C(C)C)C2=O)CC1 ZINC000026660075 563032754 /nfs/dbraw/zinc/03/27/54/563032754.db2.gz AYQDRJYOATYGDZ-VPUSJEBWSA-N 0 1 496.696 4.888 1 0 JJAFMN COc1ccccc1NC(=O)c1ccc(OCCCN2CCN(c3ccccc3OC)CC2)cc1 ZINC000026752606 563035334 /nfs/dbraw/zinc/03/53/34/563035334.db2.gz GTPPOFBCTHCHPX-UHFFFAOYSA-N 0 1 475.589 4.547 1 0 JJAFMN CCCN(C(=O)[C@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC ZINC000027554700 563046289 /nfs/dbraw/zinc/04/62/89/563046289.db2.gz IHLLICBOJJVCOZ-FQEVSTJZSA-N 0 1 459.030 4.797 1 0 JJAFMN O=C1CC[C@@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1C1CCCCC1 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COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCC1 ZINC000040409172 563140478 /nfs/dbraw/zinc/14/04/78/563140478.db2.gz NRDFOMRXSXXTEM-NSCUHMNNSA-N 0 1 470.932 4.606 1 0 JJAFMN CCCN(Cc1ccc(Cl)cc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918614 563156388 /nfs/dbraw/zinc/15/63/88/563156388.db2.gz OQGAPUUSPDEYSK-NRFANRHFSA-N 0 1 455.336 4.663 1 0 JJAFMN CCO[C@@H](Cc1ccc(OCC[N@@H+]2CC=C(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)[O-] ZINC000040918939 563156441 /nfs/dbraw/zinc/15/64/41/563156441.db2.gz DORWILXWIYVQKT-QHCPKHFHSA-N 0 1 463.496 4.906 1 0 JJAFMN CN(CCC[N@@H+](C)CC1CCC(C(=O)[O-])CC1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040934683 563157550 /nfs/dbraw/zinc/15/75/50/563157550.db2.gz LJDVNJXFHPZSQC-UHFFFAOYSA-N 0 1 467.610 4.562 1 0 JJAFMN CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(C6=CC[C@H]7C=COC7=C6)ccc54)nc32)CC1 ZINC000040935224 563157665 /nfs/dbraw/zinc/15/76/65/563157665.db2.gz VENFRXLUNURMMX-KRWDZBQOSA-N 0 1 450.546 4.689 1 0 JJAFMN CN(CCC[N@@H+](C)Cc1ccc(C(=O)[O-])cc1)CC(=O)Nc1ccc(Oc2ccccc2F)cc1 ZINC000040936114 563157923 /nfs/dbraw/zinc/15/79/23/563157923.db2.gz BEGLRRWWMXMJFJ-UHFFFAOYSA-N 0 1 479.552 4.709 1 0 JJAFMN CN(CCC[N@@H+](C)Cc1ccc(C(=O)[O-])cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040936113 563157931 /nfs/dbraw/zinc/15/79/31/563157931.db2.gz GBAHLBKZCVVWKG-UHFFFAOYSA-N 0 1 461.562 4.570 1 0 JJAFMN C[N@H+](Cc1ccc(C(=O)[O-])cc1)C[C@@H]1CCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040936706 563158111 /nfs/dbraw/zinc/15/81/11/563158111.db2.gz FUUFTTHBAIVYFY-DEOSSOPVSA-N 0 1 473.573 4.712 1 0 JJAFMN Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2[nH]c(=O)ccc2c1 ZINC000040973625 563161556 /nfs/dbraw/zinc/16/15/56/563161556.db2.gz PMVXZCCMMGCYLP-UHFFFAOYSA-N 0 1 466.585 4.503 1 0 JJAFMN Cc1cc(C(=O)N2CCC(F)(F)C2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O ZINC000042889001 563163390 /nfs/dbraw/zinc/16/33/90/563163390.db2.gz ONHNSNLGKLENBX-SFHVURJKSA-N 0 1 464.896 4.518 1 0 JJAFMN CS(=O)(=O)N1CCC[C@@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1ccc(F)cc1 ZINC000043119346 563167298 /nfs/dbraw/zinc/16/72/98/563167298.db2.gz NJFKMVKAUCLNDA-OAQYLSRUSA-N 0 1 452.511 4.653 1 0 JJAFMN CN1CCC[N@@H+](Cc2cccc(-c3cccc([N-]S(=O)(=O)c4cccc5cccnc54)c3)c2)CC1 ZINC000045211305 563179606 /nfs/dbraw/zinc/17/96/06/563179606.db2.gz ZHQZRECTDRAVCX-UHFFFAOYSA-N 0 1 486.641 4.840 1 0 JJAFMN C[N@@H+]1CCCN(Cc2cccc(-c3cccc([N-]S(=O)(=O)c4cccc5cccnc54)c3)c2)CC1 ZINC000045211305 563179608 /nfs/dbraw/zinc/17/96/08/563179608.db2.gz ZHQZRECTDRAVCX-UHFFFAOYSA-N 0 1 486.641 4.840 1 0 JJAFMN C[N@H+]1CCCN(Cc2cccc(-c3cccc([N-]S(=O)(=O)c4cccc5cccnc54)c3)c2)CC1 ZINC000045211305 563179609 /nfs/dbraw/zinc/17/96/09/563179609.db2.gz ZHQZRECTDRAVCX-UHFFFAOYSA-N 0 1 486.641 4.840 1 0 JJAFMN CCCCCN1CCC[C@@H](NS(=O)(=O)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)C1 ZINC000045228904 563180556 /nfs/dbraw/zinc/18/05/56/563180556.db2.gz SOTLNERHSXRFBK-OAQYLSRUSA-N 0 1 497.583 4.891 1 0 JJAFMN CCCCCN1CCC[C@@H](NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 ZINC000045231135 563181388 /nfs/dbraw/zinc/18/13/88/563181388.db2.gz RWFCGHLDAASRLC-OAQYLSRUSA-N 0 1 497.583 4.891 1 0 JJAFMN COc1ccc([C@@H](C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC ZINC000045253525 563182153 /nfs/dbraw/zinc/18/21/53/563182153.db2.gz ABGDCDADBTYYKP-NHCUHLMSSA-N 0 1 499.611 4.944 1 0 JJAFMN COc1ccc(-c2ccc(S(=O)(=O)[N-]c3cc4c(cc3OC(C)C)CC[N@@H+](C)CC4)cc2)cc1 ZINC000045302912 563186811 /nfs/dbraw/zinc/18/68/11/563186811.db2.gz YOWNVRCVPXTYHF-UHFFFAOYSA-N 0 1 480.630 4.981 1 0 JJAFMN CN(C)C(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1 ZINC000045484697 563195429 /nfs/dbraw/zinc/19/54/29/563195429.db2.gz IZEKXRNALORAHP-UHFFFAOYSA-N 0 1 466.339 4.969 1 0 JJAFMN Cc1cc(C(=O)N2CCC(F)(F)C2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O ZINC000045495023 563195502 /nfs/dbraw/zinc/19/55/02/563195502.db2.gz ONHNSNLGKLENBX-GOSISDBHSA-N 0 1 464.896 4.518 1 0 JJAFMN Cc1cccc(Cl)c1NC(=O)N(C)c1cc(Nc2ccc(N3CCN(C)CC3)cc2)ncn1 ZINC000053274888 563205467 /nfs/dbraw/zinc/20/54/67/563205467.db2.gz RUCIMVRTSHOQMT-UHFFFAOYSA-N 0 1 465.989 4.602 1 0 JJAFMN COc1ccc([C@@H](C)NC(=O)C2CCN(CCOc3ccc(Cl)cc3Cl)CC2)cc1OC ZINC000061895910 563209771 /nfs/dbraw/zinc/20/97/71/563209771.db2.gz SSAXFTYSILEPAC-MRXNPFEDSA-N 0 1 481.420 4.979 3 0 JJAFMN CC[C@H]1CCCCN1CC(=O)N1CCCc2c3cc(OCc4ccccc4)ccc3oc(=O)c21 ZINC000008590038 523017260 /nfs/dbraw/zinc/01/72/60/523017260.db2.gz LZFDXUZRNOQSES-NRFANRHFSA-N 0 1 460.574 4.916 1 0 JJAFMN Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@@H](CCN1CCN(c2cc(C)ccn2)CC1)O3 ZINC000001484291 562920131 /nfs/dbraw/zinc/92/01/31/562920131.db2.gz XGXWMCQDPKEMSG-XMMPIXPASA-N 0 1 468.601 4.999 1 0 JJAFMN Cc1cc(NC(=O)Cc2ccc3nc(-c4ccc(Cl)s4)[nH]c3c2)ccc1N1CCOCC1=O ZINC000003820008 562929266 /nfs/dbraw/zinc/92/92/66/562929266.db2.gz CVKABHBQSLFBAR-UHFFFAOYSA-N 0 1 480.977 4.798 1 0 JJAFMN O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CN(Cc3ccncc3)C2)CC1 ZINC000003955780 562930839 /nfs/dbraw/zinc/93/08/39/562930839.db2.gz HQYIHYCCXGTABB-UHFFFAOYSA-N 0 1 457.418 4.857 1 0 JJAFMN Cc1ccc2nc(SCC(=O)N3CCC4(C[C@@H]4C(=O)Nc4ccc(F)c(F)c4)CC3)[nH]c2c1 ZINC000011881646 562957876 /nfs/dbraw/zinc/95/78/76/562957876.db2.gz IWPVEFPVFALIIX-MRXNPFEDSA-N 0 1 470.545 4.509 1 0 JJAFMN Cc1csc([C@@H](C)N(C)C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)n1 ZINC000012304506 562959428 /nfs/dbraw/zinc/95/94/28/562959428.db2.gz BRTLNMWPMYIBGH-LJQANCHMSA-N 0 1 450.608 4.723 3 0 JJAFMN COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4OC)CC3)on2)c(OC)c1 ZINC000013441304 562963329 /nfs/dbraw/zinc/96/33/29/562963329.db2.gz GNYOQFHOPOYCQH-UHFFFAOYSA-N 0 1 451.567 4.512 1 0 JJAFMN COc1cccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1 ZINC000013492658 562969884 /nfs/dbraw/zinc/96/98/84/562969884.db2.gz SPVJCKMDCFPHSX-UHFFFAOYSA-N 0 1 450.410 4.724 1 0 JJAFMN C[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)C(=O)c1ccc(Cl)c(Cl)c1 ZINC000013520469 562970777 /nfs/dbraw/zinc/97/07/77/562970777.db2.gz PJENHTMXBGYAQN-OYLFLEFRSA-N 0 1 494.378 4.769 1 0 JJAFMN C[C@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)C(=O)c1ccc(Cl)c(Cl)c1 ZINC000013520474 562970839 /nfs/dbraw/zinc/97/08/39/562970839.db2.gz PJENHTMXBGYAQN-IZHWHUGBSA-N 0 1 494.378 4.769 1 0 JJAFMN CC(=O)c1cc(C)cc(C)c1NC(=O)c1sc(C)cc1S(=O)(=O)Nc1onc(C)c1Cl ZINC000013560330 562975334 /nfs/dbraw/zinc/97/53/34/562975334.db2.gz JVLWFOCFTARHQQ-UHFFFAOYSA-N 0 1 481.983 4.879 1 0 JJAFMN CCCCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682631 562984293 /nfs/dbraw/zinc/98/42/93/562984293.db2.gz ZVJPTTYECVNKHY-UHFFFAOYSA-N 0 1 456.427 4.838 1 0 JJAFMN CC(=O)Oc1c(C)cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c1C ZINC000013801636 562994101 /nfs/dbraw/zinc/99/41/01/562994101.db2.gz ONUUTOGWBHNELU-UHFFFAOYSA-N 0 1 497.982 4.602 1 0 JJAFMN Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1 ZINC000013805063 562995202 /nfs/dbraw/zinc/99/52/02/562995202.db2.gz OXWCQAJYVSZJIP-UHFFFAOYSA-N 0 1 483.572 4.730 1 0 JJAFMN Cc1noc(NS(=O)(=O)c2ccsc2COc2ccc(C)cc2C)c1Br ZINC000013815842 562996422 /nfs/dbraw/zinc/99/64/22/562996422.db2.gz PSFPUHKZCRACEN-UHFFFAOYSA-N 0 1 457.371 4.804 1 0 JJAFMN CCCCNc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832284 562999626 /nfs/dbraw/zinc/99/96/26/562999626.db2.gz GRIMYPQEIIHKDQ-UHFFFAOYSA-N 0 1 467.533 4.842 1 0 JJAFMN Clc1cccc(N2CCN(CCN3CCc4c5ccccc5[nH]c4[C@H]3c3cccnc3)CC2)c1 ZINC000023478166 563020215 /nfs/dbraw/zinc/02/02/15/563020215.db2.gz NNFQREQCAICLQH-MUUNZHRXSA-N 0 1 472.036 4.986 1 0 JJAFMN O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](CCc2ccccc2)C1 ZINC000025984172 563020995 /nfs/dbraw/zinc/02/09/95/563020995.db2.gz KVWMHJWVMWYMFJ-MHZLTWQESA-N 0 1 486.641 4.763 1 0 JJAFMN O=C(CN1CCCCC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 ZINC000026492178 563028531 /nfs/dbraw/zinc/02/85/31/563028531.db2.gz ZWVCAEVEKZEWBS-UHFFFAOYSA-N 0 1 456.631 4.574 1 0 JJAFMN COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@@]2(C1)CCCN(Cc1nnc[nH]1)[C@@H]2c1ccccc1 ZINC000026647647 563031885 /nfs/dbraw/zinc/03/18/85/563031885.db2.gz CUFZTGAKJQIXIH-DQMJNTIXSA-N 0 1 488.510 4.992 1 0 JJAFMN COc1ccccc1N1CCN(CCCOc2nc(SC)nc3sc4c(c32)CCCC4)CC1 ZINC000027647436 563048448 /nfs/dbraw/zinc/04/84/48/563048448.db2.gz FSQAZOFYPUHOEO-UHFFFAOYSA-N 0 1 484.691 4.892 1 0 JJAFMN Cc1cc(C(=O)Nc2ccc(N3CCNCCC3=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1 ZINC000028232407 563058371 /nfs/dbraw/zinc/05/83/71/563058371.db2.gz VSODADSYPYIUCR-UHFFFAOYSA-N 0 1 473.964 4.566 1 0 JJAFMN CCC[C@@H](Oc1cc(C)ccc1Cl)[C@H](O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028355913 563061402 /nfs/dbraw/zinc/06/14/02/563061402.db2.gz AZPDSENEWXRPQS-DHIUTWEWSA-N 0 1 458.002 4.537 1 0 JJAFMN CCC[C@H](Oc1cc(C)ccc1Cl)[C@@H](O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028355902 563061473 /nfs/dbraw/zinc/06/14/73/563061473.db2.gz AZPDSENEWXRPQS-GOTSBHOMSA-N 0 1 458.002 4.537 1 0 JJAFMN O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1C[C@@H](N1CCCCC1)C2 ZINC000028369294 563062212 /nfs/dbraw/zinc/06/22/12/563062212.db2.gz JPADCKOBPNVCGJ-NRFANRHFSA-N 0 1 471.536 4.573 1 0 JJAFMN Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3cccc(Cl)c3Cl)cc12 ZINC000028376737 563062746 /nfs/dbraw/zinc/06/27/46/563062746.db2.gz BPOYDOUERYWSNN-UHFFFAOYSA-N 0 1 459.377 4.619 1 0 JJAFMN Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2Cc1ccccn1 ZINC000028529893 563068531 /nfs/dbraw/zinc/06/85/31/563068531.db2.gz KLQRCGQZHOHLSO-UHFFFAOYSA-N 0 1 475.980 4.938 1 0 JJAFMN CC(C)(C)c1nc(N2CCN(CCCCNC(=O)NCC3CCCCC3)CC2)cc(C(F)(F)F)n1 ZINC000028572070 563071244 /nfs/dbraw/zinc/07/12/44/563071244.db2.gz OICMTYRVBGKDDA-UHFFFAOYSA-N 0 1 498.638 4.575 1 0 JJAFMN CN1C[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c43)C[C@H]21 ZINC000029038713 563090947 /nfs/dbraw/zinc/09/09/47/563090947.db2.gz MNZMPCHHDZNYHL-AYPBNUJASA-N 0 1 483.443 4.784 1 0 JJAFMN O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1-c1ccccc1 ZINC000029125980 563095018 /nfs/dbraw/zinc/09/50/18/563095018.db2.gz URMQTQIRNDXWJK-UHFFFAOYSA-N 0 1 485.049 4.659 1 0 JJAFMN COc1ccc([C@H](c2cccs2)c2ccc(OC[C@@H](O)CN3CCSCC3)cc2)cc1 ZINC000029130289 563097012 /nfs/dbraw/zinc/09/70/12/563097012.db2.gz AHDKFRZJRKFUCV-OFVILXPXSA-N 0 1 455.645 4.725 1 0 JJAFMN Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc(=O)n2C ZINC000029322930 563100256 /nfs/dbraw/zinc/10/02/56/563100256.db2.gz JVAQVSBUXYDHFX-AREMUKBSSA-N 0 1 490.394 4.891 1 0 JJAFMN O=C1C[C@@H](c2nn[nH]n2)Oc2c(COc3ccc(OCc4ccc5ccccc5n4)cc3)cccc21 ZINC000029462381 563103849 /nfs/dbraw/zinc/10/38/49/563103849.db2.gz VYUVQHQQLJVMFW-VWLOTQADSA-N 0 1 479.496 4.612 1 0 JJAFMN O=C(NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000029566680 563107425 /nfs/dbraw/zinc/10/74/25/563107425.db2.gz AIOVAHUMBIFLPR-UHFFFAOYSA-N 0 1 489.570 4.669 1 0 JJAFMN CC(C)(C)c1nc(N2CCN(CCCCCC(=O)NCc3ccccc3)CC2)cc(C(F)(F)F)n1 ZINC000036089323 563121932 /nfs/dbraw/zinc/12/19/32/563121932.db2.gz FGUAFUHOYLNTRN-UHFFFAOYSA-N 0 1 491.602 4.792 1 0 JJAFMN CCCCN1C(=O)[C@H](CCC)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000038404606 563134383 /nfs/dbraw/zinc/13/43/83/563134383.db2.gz AHUGIKXKNXWOLV-VWLOTQADSA-N 0 1 463.622 4.741 1 0 JJAFMN CN(CCC[N@@H+](C)CCc1ccc(C(=O)[O-])cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040409765 563140560 /nfs/dbraw/zinc/14/05/60/563140560.db2.gz FJWIPWDDCSSDMJ-UHFFFAOYSA-N 0 1 475.589 4.612 1 0 JJAFMN COCCNc1nc2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2[nH]1 ZINC000040567848 563146092 /nfs/dbraw/zinc/14/60/92/563146092.db2.gz LZWYOBQGPUJFQP-UHFFFAOYSA-N 0 1 451.939 4.702 1 0 JJAFMN C[C@](N)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1 ZINC000040914642 563155306 /nfs/dbraw/zinc/15/53/06/563155306.db2.gz YHLBRCANJLXYFQ-DEOSSOPVSA-N 0 1 458.480 4.642 1 0 JJAFMN CC(C)N(Cc1ccc(Cl)cc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916642 563155717 /nfs/dbraw/zinc/15/57/17/563155717.db2.gz FUPNSCWQMGLFQG-NRFANRHFSA-N 0 1 455.336 4.662 1 0 JJAFMN CCCCc1cccc(-c2nc(Cc3ccc(S(N)(=O)=O)cc3)[nH]c2-c2ccc3nccnc3c2)n1 ZINC000040916756 563155727 /nfs/dbraw/zinc/15/57/27/563155727.db2.gz YMWLECGFICWASP-UHFFFAOYSA-N 0 1 498.612 4.663 1 0 JJAFMN CCO[C@H](Cc1ccc(OCC[N@@H+]2CC=C(c3ccccc3C(F)(F)F)CC2)cc1)C(=O)[O-] ZINC000040918348 563156218 /nfs/dbraw/zinc/15/62/18/563156218.db2.gz WSRNUWPUHUILDY-HSZRJFAPSA-N 0 1 463.496 4.906 1 0 JJAFMN COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)c3nn[nH]n3)c2)n1 ZINC000043129409 563167822 /nfs/dbraw/zinc/16/78/22/563167822.db2.gz WJXFPYRZBRXTOU-UHFFFAOYSA-N 0 1 492.317 4.767 1 0 JJAFMN COc1ccc(S(=O)(=O)Nc2cnc(Oc3cnc4ccccc4c3)c(Cl)c2)cc1OC ZINC000043194884 563168257 /nfs/dbraw/zinc/16/82/57/563168257.db2.gz NTMPTZVLGPNHAL-UHFFFAOYSA-N 0 1 471.922 4.894 1 0 JJAFMN CC(C)(C[NH2+]Cc1ccc(F)c(F)c1)c1nc(-c2ccc(Cl)c([O-])c2)c(-c2ccnc(N)n2)[nH]1 ZINC000045192538 563176365 /nfs/dbraw/zinc/17/63/65/563176365.db2.gz JMOPQDYNTPLODK-UHFFFAOYSA-N 0 1 484.938 4.821 1 0 JJAFMN Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@@H](C)N(C)[C@H](C)C4)cc23)ccc1-n1ccnc1 ZINC000045201918 563178499 /nfs/dbraw/zinc/17/84/99/563178499.db2.gz GDPUKPSOVRKLCI-QZTJIDSGSA-N 0 1 461.541 4.847 1 0 JJAFMN CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4C)cn2)CC1 ZINC000049918353 563204693 /nfs/dbraw/zinc/20/46/93/563204693.db2.gz ZFSZROSVVXNAEG-UHFFFAOYSA-N 0 1 483.447 4.659 1 0 JJAFMN N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1 ZINC000052955673 563204852 /nfs/dbraw/zinc/20/48/52/563204852.db2.gz VTUWWZYFAXSACB-UKILVPOCSA-N 0 1 496.438 4.760 1 0 in-vitro JJAFMN CN(CC(N)=O)[C@@H]1CC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1 ZINC000058565823 563207403 /nfs/dbraw/zinc/20/74/03/563207403.db2.gz GUZKLWUGCGHFHH-SBHAEUEKSA-N 0 1 474.445 4.973 1 0 JJAFMN CCCCC[C@H]1[C@H](C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)C[N@H+]1CC(=O)N(CCCC)CCCC ZINC000003941213 562930391 /nfs/dbraw/zinc/93/03/91/562930391.db2.gz VISZBFCVBJBRBV-TVZXLZGTSA-N 0 1 474.642 4.893 1 0 JJAFMN COc1ccc2nccc([C@H]3CN(C4CCN(Cc5cc6ccccc6n5C)CC4)C(=O)O3)c2c1 ZINC000003948851 562930628 /nfs/dbraw/zinc/93/06/28/562930628.db2.gz BMPKSWZOAVAYOT-HHHXNRCGSA-N 0 1 470.573 4.893 1 0 JJAFMN CN1CCC(S(=O)(=O)c2ccc(-c3nc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)cc2)CC1 ZINC000008536373 562939547 /nfs/dbraw/zinc/93/95/47/562939547.db2.gz IXEJTYMWNGQTPQ-UHFFFAOYSA-N 0 1 476.577 4.813 1 0 JJAFMN Nc1ccccc1NC(=O)/C=C/c1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)nc1 ZINC000013493400 562970333 /nfs/dbraw/zinc/97/03/33/562970333.db2.gz NXBKVLUVOQBPCG-GZTJUZNOSA-N 0 1 470.554 4.784 1 0 JJAFMN CC(=O)c1c(C)c(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl ZINC000013560322 562975331 /nfs/dbraw/zinc/97/53/31/562975331.db2.gz QJNGGDAAGROZDM-UHFFFAOYSA-N 0 1 481.983 4.879 1 0 JJAFMN CC(C)N(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1noc2ccccc21 ZINC000013737879 562986360 /nfs/dbraw/zinc/98/63/60/562986360.db2.gz GVJMXEUUBIGHPA-UHFFFAOYSA-N 0 1 451.542 4.803 1 0 JJAFMN Nc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761666 562990034 /nfs/dbraw/zinc/99/00/34/562990034.db2.gz CDWYOPDREJTKQH-DEOSSOPVSA-N 0 1 494.613 4.929 1 0 JJAFMN CCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C/C=C/I)cc1 ZINC000013761890 562990141 /nfs/dbraw/zinc/99/01/41/562990141.db2.gz LRZIIDDMLMCOJY-LUVSFPRASA-N 0 1 453.364 4.697 1 0 JJAFMN O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1 ZINC000013782633 562992632 /nfs/dbraw/zinc/99/26/32/562992632.db2.gz WSEDALHSRBCEIG-UHFFFAOYSA-N 0 1 483.587 4.599 1 0 JJAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)[C@@H](C)c2cc3c(cc2C)OCO3)c1Cl ZINC000013801668 562994055 /nfs/dbraw/zinc/99/40/55/562994055.db2.gz FUMIZNBXGCMQOQ-JTQLQIEISA-N 0 1 468.940 4.522 1 0 JJAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(C(C)C)cc2)c1Br ZINC000013815577 562996349 /nfs/dbraw/zinc/99/63/49/562996349.db2.gz BFXDKRQKGCLOJU-UHFFFAOYSA-N 0 1 484.397 4.984 1 0 JJAFMN O=C(/C=C/CN1CCSCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863673 563003501 /nfs/dbraw/zinc/00/35/01/563003501.db2.gz WFWOGZGJIURUFA-GORDUTHDSA-N 0 1 484.423 4.679 1 0 JJAFMN CC[C@H](Nc1ncnc2[nH]cnc21)c1nc2cccc(Cl)c2c(=O)n1-c1c(F)cccc1F ZINC000013986664 563005472 /nfs/dbraw/zinc/00/54/72/563005472.db2.gz XSSYYHQNXNHAIK-AWEZNQCLSA-N 0 1 467.867 4.547 1 0 JJAFMN CCCN(c1cc(/C=C\[C@@H]2C[C@@H]2C)cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c1)S(C)(=O)=O ZINC000014961915 563008468 /nfs/dbraw/zinc/00/84/68/563008468.db2.gz ATBRTKCWBKAENR-SGKWMDOXSA-N 0 1 494.661 4.998 1 0 JJAFMN C[C@@H](c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1)N1CCN(C2CCCCC2)C[C@H]1C ZINC000022924599 563017368 /nfs/dbraw/zinc/01/73/68/563017368.db2.gz GQMBOHPGAUQZPU-UXHICEINSA-N 0 1 470.635 4.648 1 0 JJAFMN O=C(N[C@@H](Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000022939474 563019444 /nfs/dbraw/zinc/01/94/44/563019444.db2.gz FPCGZBYCAHIMKC-BGYSBVQDSA-N 0 1 471.689 4.748 1 0 JJAFMN CNc1nccc(Oc2ccc3oc(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)nc3c2)n1 ZINC000023359487 563020080 /nfs/dbraw/zinc/02/00/80/563020080.db2.gz INTAKWINMAJSDR-UHFFFAOYSA-N 0 1 479.972 4.596 1 0 JJAFMN O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](CCc2ccccc2)C1 ZINC000025981464 563020924 /nfs/dbraw/zinc/02/09/24/563020924.db2.gz DUQYLOPGLOOVAP-QHCPKHFHSA-N 0 1 478.643 4.684 1 0 JJAFMN O=C([O-])[C@H](OCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000026644220 563031699 /nfs/dbraw/zinc/03/16/99/563031699.db2.gz PQAPWPWSTXNXTL-IZZNHLLZSA-N 0 1 464.993 4.890 1 0 JJAFMN Cc1cc(NC(=O)COc2ccc3nc(-c4ccc(Cl)s4)[nH]c3c2)ccc1N1CCOCC1=O ZINC000027204254 563041644 /nfs/dbraw/zinc/04/16/44/563041644.db2.gz OZVIVMCNSAPOTE-UHFFFAOYSA-N 0 1 496.976 4.634 1 0 JJAFMN CCC[C@H](Oc1cc(C)ccc1Cl)[C@H](O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028355920 563061423 /nfs/dbraw/zinc/06/14/23/563061423.db2.gz AZPDSENEWXRPQS-PKTZIBPZSA-N 0 1 458.002 4.537 1 0 JJAFMN COc1ccc(CNc2nc(NCc3ccc(OC)cc3)nc(NCc3ccc(OC)cc3)n2)cc1 ZINC000028367572 563062154 /nfs/dbraw/zinc/06/21/54/563062154.db2.gz AMMABYCLHWNTTR-UHFFFAOYSA-N 0 1 486.576 4.734 1 0 JJAFMN O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1C[C@H](N1CCCCC1)C2 ZINC000028369288 563062205 /nfs/dbraw/zinc/06/22/05/563062205.db2.gz JPADCKOBPNVCGJ-OAQYLSRUSA-N 0 1 471.536 4.573 1 0 JJAFMN COc1ccc(OC)c(-c2cc(-c3ccncc3)nc(N3CCN(Cc4ccccc4)CC3)n2)c1 ZINC000028466900 563065030 /nfs/dbraw/zinc/06/50/30/563065030.db2.gz XNXXKYILYWXULK-UHFFFAOYSA-N 0 1 467.573 4.545 1 0 JJAFMN COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1OC ZINC000028528899 563068340 /nfs/dbraw/zinc/06/83/40/563068340.db2.gz MIYRROSWZNRASO-UHFFFAOYSA-N 0 1 482.584 4.856 1 0 JJAFMN CC[C@H](C)[C@H]1CN(C(=O)c2cc(Cc3ccccc3)c(-c3nc(CC(C)C)co3)nn2)CCN1C ZINC000028953894 563088103 /nfs/dbraw/zinc/08/81/03/563088103.db2.gz SIDVBQDFMHLOEZ-NBGIEHNGSA-N 0 1 475.637 4.723 1 0 JJAFMN COc1ccc([C@@H](c2cccs2)c2ccc(OC[C@H](O)CN3CCSCC3)cc2)cc1 ZINC000029130295 563096952 /nfs/dbraw/zinc/09/69/52/563096952.db2.gz AHDKFRZJRKFUCV-PXDATVDWSA-N 0 1 455.645 4.725 1 0 JJAFMN O=C1C[C@H](c2nn[nH]n2)Oc2c(COc3ccc(OCc4ccc5ccccc5n4)cc3)cccc21 ZINC000029462385 563103832 /nfs/dbraw/zinc/10/38/32/563103832.db2.gz VYUVQHQQLJVMFW-RUZDIDTESA-N 0 1 479.496 4.612 1 0 JJAFMN CN(CC(N)=O)[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000036324379 563125923 /nfs/dbraw/zinc/12/59/23/563125923.db2.gz GUZKLWUGCGHFHH-IRFCIJBXSA-N 0 1 474.445 4.973 1 0 JJAFMN FC(F)(F)c1cc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c(-c2cnccn2)c1 ZINC000038157642 563132854 /nfs/dbraw/zinc/13/28/54/563132854.db2.gz QOHJMVYILJDCMJ-UHFFFAOYSA-N 0 1 493.415 4.779 1 0 JJAFMN CN1CCN(c2cccc3nc(CN(Cc4ccccc4)[C@H]4CCCc5cccnc54)cn32)CC1 ZINC000038211155 563133174 /nfs/dbraw/zinc/13/31/74/563133174.db2.gz BNOPLAIRDVCQBH-SANMLTNESA-N 0 1 466.633 4.561 1 0 JJAFMN CC(=O)N1CCC[C@@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1ccc(S(C)(=O)=O)cc1 ZINC000038336115 563133856 /nfs/dbraw/zinc/13/38/56/563133856.db2.gz LSEWGJQXTKGXRV-HSZRJFAPSA-N 0 1 476.558 4.504 1 0 JJAFMN O=C(COc1cccc(Cl)c1)N[C@H]1CCCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)C1 ZINC000040422525 563141882 /nfs/dbraw/zinc/14/18/82/563141882.db2.gz GHUKLTCOUXCITL-FQEVSTJZSA-N 0 1 492.929 4.704 1 0 JJAFMN C[N@H+](Cc1ccc(C(=O)[O-])cc1)C[C@H]1CCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040936709 563158126 /nfs/dbraw/zinc/15/81/26/563158126.db2.gz FUUFTTHBAIVYFY-XMMPIXPASA-N 0 1 473.573 4.712 1 0 JJAFMN O=C(Cc1cc(=O)oc2cc([O-])ccc12)N1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1 ZINC000045191025 563175760 /nfs/dbraw/zinc/17/57/60/563175760.db2.gz AMFFFFAIMZLXFO-UHFFFAOYSA-N 0 1 499.611 4.641 1 0 JJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCCc2cccs2)n1 ZINC000045193993 563176916 /nfs/dbraw/zinc/17/69/16/563176916.db2.gz NEGLQJLWGWXISE-VWLOTQADSA-N 0 1 485.657 4.883 1 0 JJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCOc2ccccc2)n1 ZINC000045195705 563177545 /nfs/dbraw/zinc/17/75/45/563177545.db2.gz LKFYBCWPJWDDSB-SANMLTNESA-N 0 1 499.590 4.755 1 0 JJAFMN COC1CCN(Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)CC1 ZINC000045289996 563184790 /nfs/dbraw/zinc/18/47/90/563184790.db2.gz NZKQCNATTHZNGP-UHFFFAOYSA-N 0 1 498.430 4.667 1 0 JJAFMN Cc1[nH]c2ccccc2c1C1=CCN(CCN2CCOc3c(Br)cccc3C2=O)CC1 ZINC000045320610 563188039 /nfs/dbraw/zinc/18/80/39/563188039.db2.gz XIKFYWHFMDTDFE-UHFFFAOYSA-N 0 1 480.406 4.863 1 0 JJAFMN Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCSCC1 ZINC000045322570 563188560 /nfs/dbraw/zinc/18/85/60/563188560.db2.gz UTSIHDOKWQWVHL-UHFFFAOYSA-N 0 1 472.014 4.812 1 0 JJAFMN CN1c2ccc(OC(=O)NCCc3ccccc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12 ZINC000049036026 563198850 /nfs/dbraw/zinc/19/88/50/563198850.db2.gz GYECRVSSPZVULV-YTMVLYRLSA-N 0 1 455.602 5.000 1 0 JJAFMN CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C[NH+]2CCOCC2)cc1 ZINC000049807991 563204265 /nfs/dbraw/zinc/20/42/65/563204265.db2.gz OQTSHPVMHAJJLG-UHFFFAOYSA-N 0 1 494.679 4.661 1 0 JJAFMN CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3cccc(C(C)=O)c3)cnc12 ZINC000061906099 563210457 /nfs/dbraw/zinc/21/04/57/563210457.db2.gz CVRXBWHPGSWVHX-UHFFFAOYSA-N 0 1 467.573 4.581 3 0 JJAFMN CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1 ZINC000000835564 562919219 /nfs/dbraw/zinc/91/92/19/562919219.db2.gz FNIOXNWZCPVAER-UHFFFAOYSA-N 0 1 469.585 4.592 1 0 JJAFMN COc1ccc(CCNC(=O)[C@H]2CCCN(Cc3nc(-c4ccccc4C)oc3C)C2)cc1OC ZINC000004099239 562932312 /nfs/dbraw/zinc/93/23/12/562932312.db2.gz JWIFXVSSCMAOEP-QFIPXVFZSA-N 0 1 477.605 4.547 3 0 JJAFMN COc1ccccc1N1CCN(CCCCNC(=O)C2(c3ccc(Cl)cc3)CCCC2)CC1 ZINC000013526234 562971515 /nfs/dbraw/zinc/97/15/15/562971515.db2.gz FDRALTFJSNMYQH-UHFFFAOYSA-N 0 1 470.057 4.879 1 0 JJAFMN COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1 ZINC000013526333 562971569 /nfs/dbraw/zinc/97/15/69/562971569.db2.gz IEARDXOAQBZYGW-PKNBQFBNSA-N 0 1 462.421 4.734 1 0 JJAFMN CN(C[C@@H](CCN1CC(n2ccnc2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 ZINC000013534640 562972502 /nfs/dbraw/zinc/97/25/02/562972502.db2.gz XYMTYZDAWWKBMX-HXUWFJFHSA-N 0 1 457.405 4.993 1 0 JJAFMN O=C(NCCCCN1CCN(c2nsc3ccccc32)CC1)c1ccc(C(F)(F)F)cc1 ZINC000013747122 562988380 /nfs/dbraw/zinc/98/83/80/562988380.db2.gz JBRMKWSIIOLAAC-UHFFFAOYSA-N 0 1 462.541 4.647 1 0 JJAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2ccc(C)cc2C)c1Br ZINC000013815796 562996432 /nfs/dbraw/zinc/99/64/32/562996432.db2.gz QMGUTDDCUVERFO-UHFFFAOYSA-N 0 1 469.382 4.650 1 0 JJAFMN O=C(CCN1CCN(c2ccc(F)cc2)CC1)N[C@H]1c2ccccc2CSc2ccccc21 ZINC000013820587 562997553 /nfs/dbraw/zinc/99/75/53/562997553.db2.gz FCKJJBUPRCAWSV-MHZLTWQESA-N 0 1 461.606 4.849 1 0 JJAFMN CC[C@H](Nc1ncnc2[nH]cnc21)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1 ZINC000013986650 563005335 /nfs/dbraw/zinc/00/53/35/563005335.db2.gz TWLUHIZKDUPYPV-HNNXBMFYSA-N 0 1 467.867 4.547 1 0 JJAFMN COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(N)ccc4F)cc3)cc2[nH]1 ZINC000014965508 563009201 /nfs/dbraw/zinc/00/92/01/563009201.db2.gz KOBWXOJJEJSUST-UHFFFAOYSA-N 0 1 450.430 4.899 1 0 JJAFMN COc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CCN(C4CCCCC4)C[C@H]3C)cc2)cc1 ZINC000022924582 563017355 /nfs/dbraw/zinc/01/73/55/563017355.db2.gz DZFNPOZRQHNAAX-NHCUHLMSSA-N 0 1 456.652 4.928 1 0 JJAFMN C[C@@](O)(CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022927040 563017786 /nfs/dbraw/zinc/01/77/86/563017786.db2.gz OHPAOOGXAIKXAT-MUUNZHRXSA-N 0 1 466.572 4.596 1 0 JJAFMN O[C@@H](COc1cccc2ccccc21)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022934341 563018748 /nfs/dbraw/zinc/01/87/48/563018748.db2.gz HCAARZRRSRHWTD-HHHXNRCGSA-N 0 1 452.598 4.987 1 0 JJAFMN Fc1ccc(C(OCCN2CCN(CCCc3cccnc3)CC2)c2ccc(F)cc2)cc1 ZINC000022938605 563019175 /nfs/dbraw/zinc/01/91/75/563019175.db2.gz YSPRAXVSVOUKSE-UHFFFAOYSA-N 0 1 451.561 4.716 1 0 JJAFMN O[C@H](COc1ccccc1)CN1CCN([C@@H](c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000026156536 563022679 /nfs/dbraw/zinc/02/26/79/563022679.db2.gz QANOARAUKJDLGL-AHWVRZQESA-N 0 1 470.535 4.852 1 0 JJAFMN Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@H](CCN1CCN(c2ccc(C)cn2)CC1)O3 ZINC000026474464 563028010 /nfs/dbraw/zinc/02/80/10/563028010.db2.gz QWHSBYINCXCKII-DEOSSOPVSA-N 0 1 468.601 4.999 1 0 JJAFMN CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)c(C(=O)OC)c2)c2c(n1)CCCC2 ZINC000026577372 563030802 /nfs/dbraw/zinc/03/08/02/563030802.db2.gz RAWVDPIMDSZLII-UHFFFAOYSA-N 0 1 469.545 4.736 1 0 JJAFMN O=C([O-])[C@@H](OCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000026644215 563031683 /nfs/dbraw/zinc/03/16/83/563031683.db2.gz PQAPWPWSTXNXTL-UIOOFZCWSA-N 0 1 464.993 4.890 1 0 JJAFMN O=C([O-])Cc1ccc(COCC[NH+]2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000026647256 563031894 /nfs/dbraw/zinc/03/18/94/563031894.db2.gz PCPNCWCLBSPENB-NDEPHWFRSA-N 0 1 479.020 4.891 1 0 JJAFMN COc1cc2c(cc1OC)[C@](CCCN1CCN(c3ccccn3)CC1)(c1ccc(F)cc1)OCC2 ZINC000027891793 563052913 /nfs/dbraw/zinc/05/29/13/563052913.db2.gz JWQQVNKOZLYQGV-LJAQVGFWSA-N 0 1 491.607 4.657 1 0 JJAFMN O=C(CCCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)N1CCN(c2ccccc2)CC1 ZINC000028647039 563073449 /nfs/dbraw/zinc/07/34/49/563073449.db2.gz BKLTUUCUCWMDJW-UHFFFAOYSA-N 0 1 489.491 4.630 1 0 JJAFMN CC(=O)Nc1nc2c(cccc2Oc2cc(N3CCN([C@@H](C)c4ccccc4)CC3)ncn2)s1 ZINC000028701998 563074563 /nfs/dbraw/zinc/07/45/63/563074563.db2.gz YAKTZLCCHRJSRU-KRWDZBQOSA-N 0 1 474.590 4.720 1 0 JJAFMN COc1ccccc1N1CCN(CCCOc2ccc(-c3cn4cccc(C)c4n3)cc2)CC1 ZINC000028711421 563076460 /nfs/dbraw/zinc/07/64/60/563076460.db2.gz WMZWVTIIHJJKKR-UHFFFAOYSA-N 0 1 456.590 4.909 1 0 JJAFMN CC[C@@H](C)[C@H]1CN(C(=O)c2cc(Cc3ccccc3)c(-c3nc(CC(C)C)co3)nn2)CCN1C ZINC000028953892 563088090 /nfs/dbraw/zinc/08/80/90/563088090.db2.gz SIDVBQDFMHLOEZ-CJFMBICVSA-N 0 1 475.637 4.723 1 0 JJAFMN O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1 ZINC000029125937 563095010 /nfs/dbraw/zinc/09/50/10/563095010.db2.gz YHKIFARXBYKNQP-UHFFFAOYSA-N 0 1 485.049 4.659 1 0 JJAFMN Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)n1C ZINC000029127197 563095561 /nfs/dbraw/zinc/09/55/61/563095561.db2.gz TUZSKSVCURDDOD-UHFFFAOYSA-N 0 1 492.527 4.522 1 0 JJAFMN O=c1[nH]c2ccccc2n1CCN1CCC(Nc2nc3ccccc3n2Cc2ccccc2)CC1 ZINC000029556681 563106656 /nfs/dbraw/zinc/10/66/56/563106656.db2.gz HFTSSANFWVUTTO-UHFFFAOYSA-N 0 1 466.589 4.716 1 0 JJAFMN O=C1NCCc2ccc3c(c21)C[C@@H](N(CCCc1c[nH]c2ccc(F)cc12)CCC(F)(F)F)CO3 ZINC000034841902 563116677 /nfs/dbraw/zinc/11/66/77/563116677.db2.gz SPGIAGWDWLGCMY-LJQANCHMSA-N 0 1 489.513 4.784 1 0 JJAFMN CC(C)(C)c1nc(N2CCN(CCCCNC(=O)Nc3ccccc3)CC2)cc(C(F)(F)F)n1 ZINC000036089336 563122009 /nfs/dbraw/zinc/12/20/09/563122009.db2.gz NUYNDLVLQFHYBG-UHFFFAOYSA-N 0 1 478.563 4.517 1 0 JJAFMN CC(=O)c1ccc(-c2ccc3c(c2)[nH]nc3-c2nc3c(cccc3N3CCN(C)CC3)[nH]2)cc1 ZINC000040401136 563139500 /nfs/dbraw/zinc/13/95/00/563139500.db2.gz RYPZLFZFYMAFNB-UHFFFAOYSA-N 0 1 450.546 4.728 1 0 JJAFMN O=C1CC[C@](c2cccc(Cl)c2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000040430191 563143542 /nfs/dbraw/zinc/14/35/42/563143542.db2.gz YUNPCQWVQPGUQN-HSZRJFAPSA-N 0 1 475.814 4.689 1 0 JJAFMN CCN1CCN(CC(=O)Nc2cc(C)nc3ccc(NC(=O)Nc4ccc(C)c(Cl)c4)cc32)CC1 ZINC000040875159 563152249 /nfs/dbraw/zinc/15/22/49/563152249.db2.gz LUIIROHZDFQLOA-UHFFFAOYSA-N 0 1 495.027 4.725 1 0 JJAFMN CCO[C@H](Cc1ccc(OCC[N@@H+]2CC=C(c3cccc(C(F)(F)F)c3)CC2)cc1)C(=O)[O-] ZINC000040918203 563156178 /nfs/dbraw/zinc/15/61/78/563156178.db2.gz OKFKMKHSDAABJS-HSZRJFAPSA-N 0 1 463.496 4.906 1 0 JJAFMN O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(Br)c1 ZINC000043060505 563165635 /nfs/dbraw/zinc/16/56/35/563165635.db2.gz FQVREDBEJMCMBX-UHFFFAOYSA-N 0 1 496.243 4.659 1 0 JJAFMN CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cc2)ncc1C(F)(F)F ZINC000043197985 563168434 /nfs/dbraw/zinc/16/84/34/563168434.db2.gz HUDDQUVHBFKQLZ-UHFFFAOYSA-N 0 1 457.456 4.649 1 0 JJAFMN CN1CCC[N@@H+](Cc2ccc(-c3ccc([N-]S(=O)(=O)c4cccc5cccnc54)cc3)cc2)CC1 ZINC000045193693 563176802 /nfs/dbraw/zinc/17/68/02/563176802.db2.gz CDDXJJMVPARNKJ-UHFFFAOYSA-N 0 1 486.641 4.840 1 0 JJAFMN C[N@@H+]1CCCN(Cc2ccc(-c3ccc([N-]S(=O)(=O)c4cccc5cccnc54)cc3)cc2)CC1 ZINC000045193693 563176804 /nfs/dbraw/zinc/17/68/04/563176804.db2.gz CDDXJJMVPARNKJ-UHFFFAOYSA-N 0 1 486.641 4.840 1 0 JJAFMN C[N@H+]1CCCN(Cc2ccc(-c3ccc([N-]S(=O)(=O)c4cccc5cccnc54)cc3)cc2)CC1 ZINC000045193693 563176806 /nfs/dbraw/zinc/17/68/06/563176806.db2.gz CDDXJJMVPARNKJ-UHFFFAOYSA-N 0 1 486.641 4.840 1 0 JJAFMN Cc1cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(NCC2CCCCC2)n1 ZINC000045226754 563179721 /nfs/dbraw/zinc/17/97/21/563179721.db2.gz WIQUJCPYZJQRSA-QHCPKHFHSA-N 0 1 453.631 4.799 1 0 JJAFMN Cc1cc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc2n1 ZINC000045229621 563180909 /nfs/dbraw/zinc/18/09/09/563180909.db2.gz WKPBQYTUNPPPTR-KRWDZBQOSA-N 0 1 494.444 4.672 1 0 JJAFMN Cc1cc(OCCCN2CC[C@@H](NS(=O)(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc2n1 ZINC000045229624 563180965 /nfs/dbraw/zinc/18/09/65/563180965.db2.gz WKPBQYTUNPPPTR-QGZVFWFLSA-N 0 1 494.444 4.672 1 0 JJAFMN CCCCCN1CCC[C@H](NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 ZINC000045231131 563181295 /nfs/dbraw/zinc/18/12/95/563181295.db2.gz RWFCGHLDAASRLC-NRFANRHFSA-N 0 1 497.583 4.891 1 0 JJAFMN O[C@H](CO[C@H](c1ccccc1)c1cccc2ccccc21)CN1CCN(c2ccccn2)CC1 ZINC000049089003 563201753 /nfs/dbraw/zinc/20/17/53/563201753.db2.gz RGLVMZCURNVYNU-ABYGYWHVSA-N 0 1 453.586 4.524 1 0 JJAFMN O[C@@H](CO[C@@H](c1ccccc1)c1cccc2ccccc21)CN1CCN(c2ccccn2)CC1 ZINC000049089000 563201757 /nfs/dbraw/zinc/20/17/57/563201757.db2.gz RGLVMZCURNVYNU-IRPSRAIASA-N 0 1 453.586 4.524 1 0 JJAFMN C[C@@H](Oc1cc(-c2cnc3ccccn32)sc1C(N)=O)c1ccc(CN2CC[C@@H](O)C2)cc1Cl ZINC000052566038 563204783 /nfs/dbraw/zinc/20/47/83/563204783.db2.gz KSZQDCYDVPKHGA-NVXWUHKLSA-N 0 1 497.020 4.522 1 0 JJAFMN O=C([O-])C[C@H](c1ccc2c(c1)OCO2)n1ccc2cc(OCCc3ccc4c([nH+]3)NCCC4)ccc21 ZINC000003942298 562930389 /nfs/dbraw/zinc/93/03/89/562930389.db2.gz FVYSXFUNKAIEAQ-XMMPIXPASA-N 0 1 485.540 4.809 1 0 JJAFMN COc1ccc2[nH]c(=O)c(CN([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)cc2c1 ZINC000008586243 562940857 /nfs/dbraw/zinc/94/08/57/562940857.db2.gz FFZZWNULPJNLBS-VWLOTQADSA-N 0 1 490.608 4.697 3 0 JJAFMN Fc1ccc(N2CCN(Cc3ccc4c(c3)CN(Cc3cccn3-c3cccnc3)CCO4)CC2)cc1 ZINC000011791514 562957724 /nfs/dbraw/zinc/95/77/24/562957724.db2.gz BNLOMVMWRHRVFA-UHFFFAOYSA-N 0 1 497.618 4.728 1 0 JJAFMN COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5c(cc43)nc(C)n5C)cc2)cc1 ZINC000013451100 562964765 /nfs/dbraw/zinc/96/47/65/562964765.db2.gz SGOORAUJIGKLFK-UHFFFAOYSA-N 0 1 461.587 4.676 1 0 JJAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(C)cc1 ZINC000013470123 562965303 /nfs/dbraw/zinc/96/53/03/562965303.db2.gz DOGQLFXXFWGBFW-QPVYNBJUSA-N 0 1 494.632 4.994 1 0 JJAFMN COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 ZINC000013526217 562971489 /nfs/dbraw/zinc/97/14/89/562971489.db2.gz CMEKWJGRDHWQSI-UHFFFAOYSA-N 0 1 467.997 4.941 1 0 JJAFMN C[C@@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3cccc(Cl)c32)C[C@H](C)N1C ZINC000013758961 562989091 /nfs/dbraw/zinc/98/90/91/562989091.db2.gz QZMPDJDTESUUCE-IYBDPMFKSA-N 0 1 453.949 4.796 1 0 JJAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCC=C1CC1 ZINC000013780889 562991968 /nfs/dbraw/zinc/99/19/68/562991968.db2.gz FBEOFKAHZVXIHK-QSEAXJEQSA-N 0 1 484.637 4.813 1 0 JJAFMN C[C@@H]1CN(C(=O)N2c3cc(Cl)ccc3-n3cnc(C(=O)OC(C)(C)C)c3C2(C)C)C[C@H](C)N1C ZINC000013796084 562993090 /nfs/dbraw/zinc/99/30/90/562993090.db2.gz SONXYIDWJSRGDP-IYBDPMFKSA-N 0 1 488.032 4.681 1 0 JJAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)[C@H](C)c2cc3c(cc2C)OCO3)c1Cl ZINC000013801665 562994151 /nfs/dbraw/zinc/99/41/51/562994151.db2.gz FUMIZNBXGCMQOQ-SNVBAGLBSA-N 0 1 468.940 4.522 1 0 JJAFMN O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3cccc(F)c23)CC1 ZINC000013826839 562998475 /nfs/dbraw/zinc/99/84/75/562998475.db2.gz JQNPXPMENUSCSJ-UHFFFAOYSA-N 0 1 463.578 4.924 1 0 JJAFMN O=C([O-])C[C@@H](c1ccc2c(c1)OCO2)n1ccc2cc(OCCc3ccc4c([nH+]3)NCCC4)ccc21 ZINC000013975730 563004951 /nfs/dbraw/zinc/00/49/51/563004951.db2.gz FVYSXFUNKAIEAQ-DEOSSOPVSA-N 0 1 485.540 4.809 1 0 JJAFMN COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1 ZINC000014020727 563005477 /nfs/dbraw/zinc/00/54/77/563005477.db2.gz CUWYXEKZVGDQDJ-SANMLTNESA-N 0 1 456.546 4.883 1 0 JJAFMN CCN1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)Nc4ccc(F)c(Cl)c4)ccc3n2)CC1 ZINC000020136341 563015693 /nfs/dbraw/zinc/01/56/93/563015693.db2.gz ZFCUCBMTSLQRHQ-UHFFFAOYSA-N 0 1 498.002 4.835 1 0 JJAFMN O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@@H](CCc2ccccc2)C1 ZINC000025984522 563021071 /nfs/dbraw/zinc/02/10/71/563021071.db2.gz YKHPFCVXIGYTRM-VWLOTQADSA-N 0 1 490.604 4.761 1 0 JJAFMN CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccc3sccc3c2)ccc1O ZINC000026824559 563035796 /nfs/dbraw/zinc/03/57/96/563035796.db2.gz LWCOXYXAWDASLT-URXFXBBRSA-N 0 1 482.627 4.585 1 0 JJAFMN NC(=[NH2+])c1cccc(NC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)c1 ZINC000028103561 563056155 /nfs/dbraw/zinc/05/61/55/563056155.db2.gz AGGLCJGMAKPJSY-UHFFFAOYSA-N 0 1 459.531 4.569 1 0 JJAFMN O=C(C1CC1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21 ZINC000028530190 563068688 /nfs/dbraw/zinc/06/86/88/563068688.db2.gz GWWSLIWDJZAGKA-UHFFFAOYSA-N 0 1 452.942 4.545 1 0 JJAFMN CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)CC1 ZINC000028703162 563074893 /nfs/dbraw/zinc/07/48/93/563074893.db2.gz GWGNHAAYLSFCPG-NDEPHWFRSA-N 0 1 455.602 4.580 1 0 JJAFMN Cc1c[nH]c(-c2cc3nc(-c4c(=O)[nH]ccc4NC[C@@H](O)c4cccc(Cl)c4)[nH]c3c(C)c2)n1 ZINC000028703719 563075051 /nfs/dbraw/zinc/07/50/51/563075051.db2.gz ZTSJUQOBFLZJMJ-HXUWFJFHSA-N 0 1 474.952 4.724 1 0 JJAFMN COc1ccc([C@@H](c2cccs2)c2ccc(OC[C@@H](O)CN3CCSCC3)cc2)cc1 ZINC000029130291 563096923 /nfs/dbraw/zinc/09/69/23/563096923.db2.gz AHDKFRZJRKFUCV-SQJMNOBHSA-N 0 1 455.645 4.725 1 0 JJAFMN CCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000038157780 563132952 /nfs/dbraw/zinc/13/29/52/563132952.db2.gz KUHZERKUYOBQDZ-RUZDIDTESA-N 0 1 463.622 4.597 1 0 JJAFMN CCCCN1C(=O)[C@@H](CCC)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000038404607 563134348 /nfs/dbraw/zinc/13/43/48/563134348.db2.gz AHUGIKXKNXWOLV-RUZDIDTESA-N 0 1 463.622 4.741 1 0 JJAFMN Cc1cc2c(cccc2OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1 ZINC000038941561 563135810 /nfs/dbraw/zinc/13/58/10/563135810.db2.gz XGYCZQLTMCLJJN-VWLOTQADSA-N 0 1 455.602 4.623 1 0 JJAFMN Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)[nH]c2c1 ZINC000040393324 563138405 /nfs/dbraw/zinc/13/84/05/563138405.db2.gz PPPMBKRVAHBJJQ-UHFFFAOYSA-N 0 1 480.615 4.639 1 0 JJAFMN CC(C)NC(=O)c1ccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc32)cc1 ZINC000040872513 563151406 /nfs/dbraw/zinc/15/14/06/563151406.db2.gz UVMMYYFIVCXCTA-UHFFFAOYSA-N 0 1 483.503 4.921 1 0 JJAFMN COc1cc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)c[nH]3)c2)cc(OC)c1OC ZINC000040899878 563154623 /nfs/dbraw/zinc/15/46/23/563154623.db2.gz NKOCLDBNQOJITE-UHFFFAOYSA-N 0 1 459.506 4.802 1 0 JJAFMN CCCN(Cc1ccc(Cl)cc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918613 563156368 /nfs/dbraw/zinc/15/63/68/563156368.db2.gz OQGAPUUSPDEYSK-OAQYLSRUSA-N 0 1 455.336 4.663 1 0 JJAFMN COc1cc(F)ccc1-c1ccc2c(c1)[nH]nc2-c1nc2c(cccc2N2CCN(C)CC2)[nH]1 ZINC000040919012 563156490 /nfs/dbraw/zinc/15/64/90/563156490.db2.gz OCBSRJOAZOWGSW-UHFFFAOYSA-N 0 1 456.525 4.673 1 0 JJAFMN O[C@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000040955756 563160827 /nfs/dbraw/zinc/16/08/27/563160827.db2.gz RJGAPHDYUGIZDB-MUUNZHRXSA-N 0 1 465.588 4.714 1 0 JJAFMN CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Br)cc4)n(C)c3c2)ccn1 ZINC000042682853 563162637 /nfs/dbraw/zinc/16/26/37/563162637.db2.gz BFWPDYZEIUKMJV-UHFFFAOYSA-N 0 1 452.312 4.626 1 0 JJAFMN CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(OCc2cccc(O)c2)C1 ZINC000043152664 563167918 /nfs/dbraw/zinc/16/79/18/563167918.db2.gz LOLYQCAGADWETQ-UHFFFAOYSA-N 0 1 458.602 4.623 1 0 JJAFMN Nc1cc(Cl)cc(Cl)c1S(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(F)(F)F ZINC000043195549 563168356 /nfs/dbraw/zinc/16/83/56/563168356.db2.gz DCRMRSLJFCGKKG-OAHLLOKOSA-N 0 1 452.285 4.509 1 0 JJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCCc2ccccc2)n1 ZINC000045194528 563177174 /nfs/dbraw/zinc/17/71/74/563177174.db2.gz FIOPNKZPMLOHHK-MHZLTWQESA-N 0 1 495.627 4.658 1 0 JJAFMN O=C1COC(c2ccccc2)(c2ccccc2)CN1C[C@@H]1CCN(Cc2ccc(O)cc2Cl)C1 ZINC000045195298 563177460 /nfs/dbraw/zinc/17/74/60/563177460.db2.gz FWDPSXUMMUIJCE-OAQYLSRUSA-N 0 1 477.004 4.670 1 0 JJAFMN COc1ccc(NC(=O)Nc2ccc(-c3ccncc3)c(Cl)c2)cc1N1CCN(C)CC1 ZINC000045202145 563178620 /nfs/dbraw/zinc/17/86/20/563178620.db2.gz YPWNMVZQDRJTMB-UHFFFAOYSA-N 0 1 451.958 4.806 1 0 JJAFMN COc1ccc([C@H](C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC ZINC000045253523 563182104 /nfs/dbraw/zinc/18/21/04/563182104.db2.gz ABGDCDADBTYYKP-RTWAWAEBSA-N 0 1 499.611 4.944 1 0 JJAFMN COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCCc3cccs3)n2)cc1 ZINC000045324884 563189276 /nfs/dbraw/zinc/18/92/76/563189276.db2.gz SEWAIYRVTFQFON-NRFANRHFSA-N 0 1 453.612 4.975 1 0 JJAFMN CC1=C([C@@H]2CCC[N@H+](C)C2)c2cc([N-]S(=O)(=O)c3c(Cl)nc4sccn43)ccc2C1 ZINC000045352865 563192034 /nfs/dbraw/zinc/19/20/34/563192034.db2.gz QIPQTFPYMICAEG-OAHLLOKOSA-N 0 1 463.028 4.521 1 0 JJAFMN CC1=C([C@H]2CCC[N@H+](C)C2)c2cc([N-]S(=O)(=O)c3c(Cl)nc4sccn43)ccc2C1 ZINC000045352869 563192054 /nfs/dbraw/zinc/19/20/54/563192054.db2.gz QIPQTFPYMICAEG-HNNXBMFYSA-N 0 1 463.028 4.521 1 0 JJAFMN CCN(Cc1cc2nc(-c3ccccn3)[nH]c2cc1Oc1ccc(S(=O)(=O)CC)cc1)C(C)=O ZINC000045387719 563194722 /nfs/dbraw/zinc/19/47/22/563194722.db2.gz KTHKNAAVLHKTSD-UHFFFAOYSA-N 0 1 478.574 4.579 1 0 JJAFMN Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1C ZINC000049034230 563198330 /nfs/dbraw/zinc/19/83/30/563198330.db2.gz UOMWETDZWZPAFN-UHFFFAOYSA-N 0 1 451.014 4.596 1 0 JJAFMN CCCC[C@H](NC(=O)O[C@@H]1CN(Cc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1 ZINC000049052073 563200082 /nfs/dbraw/zinc/20/00/82/563200082.db2.gz UVTULHSDBOGCQU-IEZKXTBUSA-N 0 1 493.648 4.629 1 0 JJAFMN CC(C)(C)CC(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3 ZINC000049088373 563201725 /nfs/dbraw/zinc/20/17/25/563201725.db2.gz WBNUUTHVNVJVKP-UHFFFAOYSA-N 0 1 460.626 4.881 1 0 JJAFMN COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1OCC[C@@H](O)/C=C/c1ccccc1 ZINC000085632969 291544442 /nfs/dbraw/zinc/54/44/42/291544442.db2.gz JOWSRBGRLFBVGS-OSICKASQSA-N 0 1 460.482 4.723 1 0 biogenic,in-vitro JJAFMN O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3ncc(=O)[nH]c3-c3ccccc3)cc2)CC1 ZINC000003819038 562929119 /nfs/dbraw/zinc/92/91/19/562929119.db2.gz KUIOUPFLVCDGMI-UHFFFAOYSA-N 0 1 477.568 4.584 1 0 JJAFMN CCN1CC[C@H]2[C@H](c3ccc(C(=O)OC)cc3)c3cc(C)c(I)cc3[C@H]2C1 ZINC000003952453 562930741 /nfs/dbraw/zinc/93/07/41/562930741.db2.gz DXESXNDWRLUUIA-AGHHOFFYSA-N 0 1 475.370 4.957 1 0 JJAFMN N=C1OCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000003948383 562930606 /nfs/dbraw/zinc/93/06/06/562930606.db2.gz QTXVVWRWTOUXLI-UHFFFAOYSA-N 0 1 484.343 4.660 1 0 JJAFMN C[C@H]1SC(C)(C)C(=O)N1CCCCN1CCN(c2nsc3cc(Cl)ccc32)CC1 ZINC000013759384 562989195 /nfs/dbraw/zinc/98/91/95/562989195.db2.gz JLTMLNZUNUBPBT-OAHLLOKOSA-N 0 1 453.077 4.552 1 0 JJAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCc1ccco1 ZINC000013780904 562992063 /nfs/dbraw/zinc/99/20/63/562992063.db2.gz YHYMYRBRFGRZEN-QSEAXJEQSA-N 0 1 498.620 4.539 1 0 JJAFMN CCCCCNC(=O)Nc1c(OCCCN2CCN(c3ccccc3)CC2)cccc1N(C)C ZINC000013827577 562998780 /nfs/dbraw/zinc/99/87/80/562998780.db2.gz WCEUIQJKUJZNNO-UHFFFAOYSA-N 0 1 467.658 4.655 1 0 JJAFMN O=C(Nc1cc(-c2ccccc2)ccc1N1CCN(CCO)CC1)c1cccc2ccccc21 ZINC000014962015 563008475 /nfs/dbraw/zinc/00/84/75/563008475.db2.gz ZKWUJSYYFUCRNZ-UHFFFAOYSA-N 0 1 451.570 4.873 1 0 JJAFMN C[C@@](O)(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000023360852 563020201 /nfs/dbraw/zinc/02/02/01/563020201.db2.gz AIFFHNCKAUEKKT-GDLZYMKVSA-N 0 1 480.599 4.986 1 0 JJAFMN O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@H](CCc2ccccc2)C1 ZINC000025982899 563020901 /nfs/dbraw/zinc/02/09/01/563020901.db2.gz GMWYRWYOPACUFK-RUZDIDTESA-N 0 1 472.614 4.622 1 0 JJAFMN O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@H](CCc2ccccc2)C1 ZINC000025984166 563021021 /nfs/dbraw/zinc/02/10/21/563021021.db2.gz KVWMHJWVMWYMFJ-HHHXNRCGSA-N 0 1 486.641 4.763 1 0 JJAFMN Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@H](CCN1CCN(c2ccccn2)CC1)O3 ZINC000026399691 563027592 /nfs/dbraw/zinc/02/75/92/563027592.db2.gz HTPMPIMLAYJXTE-QHCPKHFHSA-N 0 1 454.574 4.691 1 0 JJAFMN O=C([O-])[C@@H](OCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000026644226 563031679 /nfs/dbraw/zinc/03/16/79/563031679.db2.gz PQAPWPWSTXNXTL-FTJBHMTQSA-N 0 1 464.993 4.890 1 0 JJAFMN COc1ccc(OC(F)(F)F)cc1[C@H]1CO[C@]2(C1)CCCN(Cc1nnc[nH]1)[C@@H]2c1ccccc1 ZINC000026647643 563031828 /nfs/dbraw/zinc/03/18/28/563031828.db2.gz CUFZTGAKJQIXIH-QFWMQHCXSA-N 0 1 488.510 4.992 1 0 JJAFMN CCOc1ccccc1N(CC)C(=O)[C@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1 ZINC000027554635 563046276 /nfs/dbraw/zinc/04/62/76/563046276.db2.gz PQXIXGWYUSOJLV-FQEVSTJZSA-N 0 1 459.030 4.797 1 0 JJAFMN COc1cc2c(cc1OC)[C@@](CCCN1CCN(c3ccccn3)CC1)(c1ccc(F)cc1)OCC2 ZINC000027891799 563052936 /nfs/dbraw/zinc/05/29/36/563052936.db2.gz JWQQVNKOZLYQGV-GDLZYMKVSA-N 0 1 491.607 4.657 1 0 JJAFMN O=[S@](CC1(O)CCN(CCc2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1 ZINC000027894361 563053020 /nfs/dbraw/zinc/05/30/20/563053020.db2.gz YPKSAFDKUNDMOL-YTTGMZPUSA-N 0 1 450.579 4.637 1 0 JJAFMN CCC[C@@H](Oc1cc(C)ccc1Cl)[C@@H](O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028355895 563061438 /nfs/dbraw/zinc/06/14/38/563061438.db2.gz AZPDSENEWXRPQS-XZOQPEGZSA-N 0 1 458.002 4.537 1 0 JJAFMN N#CNc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4nc[nH]c4c3)n2)cc1NC#N ZINC000028520782 563066282 /nfs/dbraw/zinc/06/62/82/563066282.db2.gz QXAJGNKSKVWFIR-UHFFFAOYSA-N 0 1 450.388 4.645 1 0 JJAFMN COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Cc1cccc(F)c1C(F)(F)F)CC2 ZINC000028521313 563066425 /nfs/dbraw/zinc/06/64/25/563066425.db2.gz LENSCARMPJQNHV-IYBDPMFKSA-N 0 1 479.518 4.514 1 0 JJAFMN CCCCN(CC)Cc1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1 ZINC000028827407 563083094 /nfs/dbraw/zinc/08/30/94/563083094.db2.gz WOOMNCKEYUWJFD-FQEVSTJZSA-N 0 1 466.598 4.509 1 0 JJAFMN Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(C)(F)F)nc4c3CC2)n1C ZINC000029127198 563095573 /nfs/dbraw/zinc/09/55/73/563095573.db2.gz QJNRRDWLNVGLID-UHFFFAOYSA-N 0 1 488.564 4.614 1 0 JJAFMN Cc1ccc2c(cccc2-c2nnc(SCCCN3CCc4nc5ccccn5c4CC3)n2C)n1 ZINC000029127319 563095663 /nfs/dbraw/zinc/09/56/63/563095663.db2.gz NJIAHBGDDDILFN-UHFFFAOYSA-N 0 1 483.645 4.569 1 0 JJAFMN CCc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3 ZINC000029127507 563095762 /nfs/dbraw/zinc/09/57/62/563095762.db2.gz JNTWHFOMVSHHKK-UHFFFAOYSA-N 0 1 468.652 4.534 1 0 JJAFMN c1ccc(Cn2c3ccccc3nc2NC2CCN(C[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000029564261 563107227 /nfs/dbraw/zinc/10/72/27/563107227.db2.gz WTFWNERLMFCDCM-HSZRJFAPSA-N 0 1 454.574 4.801 1 0 JJAFMN c1ccc(Cn2c3ccccc3nc2NC2CCN(C[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000029564265 563107283 /nfs/dbraw/zinc/10/72/83/563107283.db2.gz WTFWNERLMFCDCM-QHCPKHFHSA-N 0 1 454.574 4.801 1 0 JJAFMN C[C@H](Nc1cc(-c2[nH]c(SC[C@H](O)CO)nc2-c2ccc(F)cc2)ccn1)c1ccccc1 ZINC000040872636 563151518 /nfs/dbraw/zinc/15/15/18/563151518.db2.gz QUSYAENBUUNCFF-HRAATJIYSA-N 0 1 464.566 4.896 1 0 JJAFMN CCCCN(Cc1ccccc1Br)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918821 563156504 /nfs/dbraw/zinc/15/65/04/563156504.db2.gz NSJSKUPUYUFOTI-QFIPXVFZSA-N 0 1 479.369 4.509 1 0 JJAFMN CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@@H]1CCC[N@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000040933786 563156938 /nfs/dbraw/zinc/15/69/38/563156938.db2.gz QVRUIJIYOGIFFN-DEOSSOPVSA-N 0 1 473.573 4.712 1 0 JJAFMN COc1cccc(S(=O)(=O)n2c3ccccc3c3c2CCN(CCc2ccccc2)CC3)c1 ZINC000040936158 563157968 /nfs/dbraw/zinc/15/79/68/563157968.db2.gz ZDTBJKAQUOZWHX-UHFFFAOYSA-N 0 1 460.599 4.530 1 0 JJAFMN O=C1N(CCN2CCC(c3nnc(-c4ccccc4)o3)CC2)CCN1c1cccc(Cl)c1 ZINC000043071422 563166311 /nfs/dbraw/zinc/16/63/11/563166311.db2.gz INZVCQWDAXDGMY-UHFFFAOYSA-N 0 1 451.958 4.512 1 0 JJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCC2CCCCC2)n1 ZINC000045168774 563173937 /nfs/dbraw/zinc/17/39/37/563173937.db2.gz KPWLCPAQTMVYCV-SANMLTNESA-N 0 1 487.648 4.996 1 0 JJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)nc(NCCOc2ccccc2)n1 ZINC000045188707 563174975 /nfs/dbraw/zinc/17/49/75/563174975.db2.gz RYESXMGUMOOGSC-MHZLTWQESA-N 0 1 495.627 4.658 1 0 JJAFMN O=S(=O)([N-]c1cc2c(cc1O)CC[N@@H+](C1CCC1)CC2)c1ccc(-c2ccc(F)cc2)cc1 ZINC000045193214 563176686 /nfs/dbraw/zinc/17/66/86/563176686.db2.gz GBZRMNPRJYLYFJ-UHFFFAOYSA-N 0 1 466.578 4.952 1 0 JJAFMN O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(Nc2ccc(Br)cc2)nc1 ZINC000045201710 563178341 /nfs/dbraw/zinc/17/83/41/563178341.db2.gz PPLKFSZLXIYFIY-OAQYLSRUSA-N 0 1 451.368 4.592 1 0 JJAFMN Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@H](C)N(C)[C@@H](C)C4)cc23)ccc1-n1ccnc1 ZINC000045201921 563178496 /nfs/dbraw/zinc/17/84/96/563178496.db2.gz GDPUKPSOVRKLCI-ROUUACIJSA-N 0 1 461.541 4.847 1 0 JJAFMN Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@@H]2CCN(Cc3ccc(F)cc3Cl)C2)no1 ZINC000045321785 563188264 /nfs/dbraw/zinc/18/82/64/563188264.db2.gz DMGPOSNKCIDPJT-HXUWFJFHSA-N 0 1 454.933 4.665 1 0 JJAFMN O=C(Nc1cccc(CN2CCCN(Cc3ncc[nH]3)CC2)c1)c1ccc(Cl)c(Cl)c1 ZINC000045323402 563188855 /nfs/dbraw/zinc/18/88/55/563188855.db2.gz VAVABODSFKPMOC-UHFFFAOYSA-N 0 1 458.393 4.677 1 0 JJAFMN O=c1oc2c(c(O)c1[C@@H](c1cccc(CS(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2 ZINC000100044685 581101489 /nfs/dbraw/zinc/10/14/89/581101489.db2.gz FKTMHPFYSWFORA-XMMPIXPASA-N 0 1 479.598 4.915 1 0 JJAFMN C[C@@]1(C/C=C/c2ccccc2)Oc2cc3oc([C@H](O)Cc4ccccc4)cc(=O)c3c(O)c2C[C@H]1O ZINC000085593564 560065140 /nfs/dbraw/zinc/06/51/40/560065140.db2.gz WVGYQXMBSRSMKY-MLZFCRCYSA-N 0 1 484.548 4.933 1 0 biogenic,in-vitro JJAFMN COCc1coc2cc(OCCCN3CCC(c4noc5cc(F)ccc54)CC3)ccc2c1=O ZINC000002007415 562924505 /nfs/dbraw/zinc/92/45/05/562924505.db2.gz AWIQJZYUGHZLJB-UHFFFAOYSA-N 0 1 466.509 4.868 1 0 JJAFMN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C[N@H+](C)CCOc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000003985906 562931500 /nfs/dbraw/zinc/93/15/00/562931500.db2.gz KMNLASVDSCDDGU-AARISIMOSA-N 0 1 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O[C@H](COc1ccccc1)CN1CCN([C@H](c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 ZINC000026156550 563022651 /nfs/dbraw/zinc/02/26/51/563022651.db2.gz QANOARAUKJDLGL-AZGAKELHSA-N 0 1 470.535 4.852 1 0 JJAFMN CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 ZINC000026379681 563026620 /nfs/dbraw/zinc/02/66/20/563026620.db2.gz HFJMMMQACHPLEQ-PLQXJYEYSA-N 0 1 465.594 4.980 1 0 JJAFMN Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@@H](CCN1CCN(c2ccccn2)CC1)O3 ZINC000026399687 563027557 /nfs/dbraw/zinc/02/75/57/563027557.db2.gz HTPMPIMLAYJXTE-HSZRJFAPSA-N 0 1 454.574 4.691 1 0 JJAFMN Cc1c2cccc3c2n(c1-c1ccc(O)cc1)C[C@H](CCN1CCN(c2cc(C)ccn2)CC1)O3 ZINC000026474808 563028102 /nfs/dbraw/zinc/02/81/02/563028102.db2.gz XGXWMCQDPKEMSG-DEOSSOPVSA-N 0 1 468.601 4.999 1 0 JJAFMN CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(Cl)c(Cl)c2)ccc1O ZINC000026820798 563035595 /nfs/dbraw/zinc/03/55/95/563035595.db2.gz GQJAVNFENAKQBP-NFBKMPQASA-N 0 1 495.428 4.678 1 0 JJAFMN CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc3sccc3c2)ccc1O ZINC000026824576 563035801 /nfs/dbraw/zinc/03/58/01/563035801.db2.gz LWCOXYXAWDASLT-ZJSXRUAMSA-N 0 1 482.627 4.585 1 0 JJAFMN CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc3sccc3c2)ccc1O ZINC000026824571 563035815 /nfs/dbraw/zinc/03/58/15/563035815.db2.gz LWCOXYXAWDASLT-QPPBQGQZSA-N 0 1 482.627 4.585 1 0 JJAFMN O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2cc3cc(F)ccc3[nH]2)CC1 ZINC000028223845 563058006 /nfs/dbraw/zinc/05/80/06/563058006.db2.gz XQGFTQNMDVGUBZ-UHFFFAOYSA-N 0 1 463.578 4.924 1 0 JJAFMN COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(N3CCN(Cc4ccccc4)CC3)n2)c1 ZINC000028528062 563068193 /nfs/dbraw/zinc/06/81/93/563068193.db2.gz PGASCZDSKXBCMJ-UHFFFAOYSA-N 0 1 482.584 4.856 1 0 JJAFMN Cc1c[nH]c(-c2cc3nc(-c4c(=O)[nH]ccc4NC[C@H](O)c4cccc(Cl)c4)[nH]c3c(C)c2)n1 ZINC000028703721 563075182 /nfs/dbraw/zinc/07/51/82/563075182.db2.gz ZTSJUQOBFLZJMJ-FQEVSTJZSA-N 0 1 474.952 4.724 1 0 JJAFMN CC[C@@H](C)[C@@H]1CN(C(=O)c2cc(Cc3ccccc3)c(-c3nc(CC(C)C)co3)nn2)CCN1C ZINC000028953888 563088122 /nfs/dbraw/zinc/08/81/22/563088122.db2.gz SIDVBQDFMHLOEZ-NLFFAJNJSA-N 0 1 475.637 4.723 1 0 JJAFMN CC[C@@H](CN1CCN(c2ccccc2OC)CC1)Nc1nc(C(F)(F)F)nc2ccccc21 ZINC000029127124 563095451 /nfs/dbraw/zinc/09/54/51/563095451.db2.gz HQSTUFQPVLSVBX-KRWDZBQOSA-N 0 1 459.516 4.670 1 0 JJAFMN Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4nc(C(C)(F)F)oc4c3CC2)n1C ZINC000029127485 563095789 /nfs/dbraw/zinc/09/57/89/563095789.db2.gz YBTBFDQBPQHZEV-UHFFFAOYSA-N 0 1 488.564 4.614 1 0 JJAFMN CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1 ZINC000036475535 563130456 /nfs/dbraw/zinc/13/04/56/563130456.db2.gz FDVIZOQPGHRQNB-UHFFFAOYSA-N 0 1 451.567 4.861 1 0 in-vitro JJAFMN Cc1cc(S(=O)(=O)Nc2nc(=O)c3sccc3[nH]2)c(SCc2ccccc2)cc1Cl ZINC000040395646 563139262 /nfs/dbraw/zinc/13/92/62/563139262.db2.gz AALDLLXQQKNYQY-UHFFFAOYSA-N 0 1 478.020 5.452 1 0 JJAFMN O=C(CCN1CCN(c2ccccc2)CC1)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000040408148 563140388 /nfs/dbraw/zinc/14/03/88/563140388.db2.gz SWMOFOMRSJTCSM-UHFFFAOYSA-N 0 1 450.652 4.762 1 0 JJAFMN CC(C)N(Cc1ccc(Cl)cc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916640 563155692 /nfs/dbraw/zinc/15/56/92/563155692.db2.gz FUPNSCWQMGLFQG-OAQYLSRUSA-N 0 1 455.336 4.662 1 0 JJAFMN CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2[C@@H]2CCCN2C(C)=O)cc1 ZINC000043018626 563164841 /nfs/dbraw/zinc/16/48/41/563164841.db2.gz YKLHMCDLIZAOMC-DEOSSOPVSA-N 0 1 490.585 4.894 1 0 JJAFMN CN(C)CCO/N=C/C=C/C=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000044265452 563172120 /nfs/dbraw/zinc/17/21/20/563172120.db2.gz ZGYKANRQCBGFFJ-GLARFJIISA-N 0 1 458.687 4.798 1 0 JJAFMN COc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1N1CCN(C)CC1 ZINC000045167326 563173006 /nfs/dbraw/zinc/17/30/06/563173006.db2.gz KKCJIDNTTXGRGR-UHFFFAOYSA-N 0 1 478.980 4.605 1 0 JJAFMN COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCc3ccccn3)n2)cc1 ZINC000045189260 563175170 /nfs/dbraw/zinc/17/51/70/563175170.db2.gz ZASQPUWVYSJTKI-VWLOTQADSA-N 0 1 482.588 4.505 1 0 JJAFMN Cc1cccc2nc(-c3cccc(-c4ccc(C(=O)NCCc5ccc(O)c(=O)[nH]5)cc4)c3)[nH]c21 ZINC000045190061 563175442 /nfs/dbraw/zinc/17/54/42/563175442.db2.gz NJOQPFFBJHNZJX-UHFFFAOYSA-N 0 1 464.525 4.572 1 0 JJAFMN Cc1cccc(CNc2nc(C)cc(N[C@@H](Cc3ccccc3)C(=O)NCCOc3ccccc3)n2)c1 ZINC000045196020 563177703 /nfs/dbraw/zinc/17/77/03/563177703.db2.gz CRPSOTRLAGYADX-MHZLTWQESA-N 0 1 495.627 4.924 1 0 JJAFMN COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCCc3cccnc3)n2)cc1 ZINC000045202137 563178600 /nfs/dbraw/zinc/17/86/00/563178600.db2.gz DBIGRWNQZQODRQ-VWLOTQADSA-N 0 1 482.588 4.505 1 0 JJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)nc(NCC2CCCCC2)n1 ZINC000045229335 563180804 /nfs/dbraw/zinc/18/08/04/563180804.db2.gz BOUOZAQJNCEVIO-DEOSSOPVSA-N 0 1 467.658 4.732 1 0 JJAFMN Nc1nc2c(ccnc2-c2[nH]c(Br)c(CCc3ccccc3)c2Br)[nH]1 ZINC000045286602 563184048 /nfs/dbraw/zinc/18/40/48/563184048.db2.gz RVDXCFLIZBRLSI-UHFFFAOYSA-N 0 1 461.161 4.845 1 0 JJAFMN Cc1noc(C)c1C[N@H+]1Cc2ccccc2OC2(CC[NH+](Cc3c[nH]c4cnccc34)CC2)C1 ZINC000045302196 563186164 /nfs/dbraw/zinc/18/61/64/563186164.db2.gz OSFZGYJRURPONN-UHFFFAOYSA-N 0 1 457.578 4.597 1 0 JJAFMN O=C(CSc1nc(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)n[nH]1)c1ccccc1 ZINC000049020094 563197565 /nfs/dbraw/zinc/19/75/65/563197565.db2.gz ZDWKJCPKOBXYNN-UHFFFAOYSA-N 0 1 469.975 4.933 1 0 JJAFMN CN1CCN(c2ccc(-c3cnc4c(c3)[C@H](Oc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1 ZINC000049918351 563204713 /nfs/dbraw/zinc/20/47/13/563204713.db2.gz MJFRZJXTJYZAKJ-HXUWFJFHSA-N 0 1 471.939 4.763 1 0 JJAFMN N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000053006616 563204886 /nfs/dbraw/zinc/20/48/86/563204886.db2.gz PLIQWXNVJOPJOT-ZEQRLZLVSA-N 0 1 450.475 4.856 1 0 JJAFMN