smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H]2CCCCC[N@@H+]2CC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000012751041 195105851 /nfs/dbraw/zinc/10/58/51/195105851.db2.gz XNOMHQOLECYNMB-SANMLTNESA-N 2 2 451.611 3.761 50 0 JHAALP COc1ccc([C@@H]2CCCCC[N@H+]2CC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000012751041 195105853 /nfs/dbraw/zinc/10/58/53/195105853.db2.gz XNOMHQOLECYNMB-SANMLTNESA-N 2 2 451.611 3.761 50 0 JHAALP CC1CC[NH+](Cc2nc3sc4c(c3c(NC[C@H]([C@H]3CCOC3)[NH+]3CCOCC3)n2)CCC4)CC1 ZINC000012864345 195160722 /nfs/dbraw/zinc/16/07/22/195160722.db2.gz JETZIUDLKNRJKB-PZJWPPBQSA-N 2 2 485.698 3.561 50 0 JHAALP O=C(CN1c2ccccc2Sc2ncccc2C1=O)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000021919973 195333594 /nfs/dbraw/zinc/33/35/94/195333594.db2.gz GXCGWVASOQDUBO-UHFFFAOYSA-N 2 2 493.677 3.650 50 0 JHAALP COc1cc(CNC(=O)N[C@H](C[N@H+](C)C2CC[NH+](C)CC2)c2ccccc2)ccc1OC(F)F ZINC000058152980 195367193 /nfs/dbraw/zinc/36/71/93/195367193.db2.gz IZSRTBJLJQMZTL-OAQYLSRUSA-N 2 2 476.568 3.863 50 0 JHAALP COc1cc(CNC(=O)N[C@H](C[N@@H+](C)C2CC[NH+](C)CC2)c2ccccc2)ccc1OC(F)F ZINC000058152980 195367196 /nfs/dbraw/zinc/36/71/96/195367196.db2.gz IZSRTBJLJQMZTL-OAQYLSRUSA-N 2 2 476.568 3.863 50 0 JHAALP CCc1cc2c(ncnc2N2CCC[C@H](C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)C2)s1 ZINC000033078426 523849574 /nfs/dbraw/zinc/84/95/74/523849574.db2.gz CZUKORCOAAEPJW-NRFANRHFSA-N 2 2 498.741 3.927 50 0 JHAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)N3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000013574225 555512823 /nfs/dbraw/zinc/51/28/23/555512823.db2.gz IEDHLQKLMLOOKX-UHFFFAOYSA-N 2 2 461.635 3.894 50 0 JHAALP CCCn1c2ccccc2n(CCOCCOCCn2c3ccccc3n(CCC)c2=[NH2+])c1=[NH2+] ZINC000019901285 555535505 /nfs/dbraw/zinc/53/55/05/555535505.db2.gz SGQFOHYMYJZIPO-UHFFFAOYSA-N 2 2 464.614 3.711 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(F)cc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000011783737 555814861 /nfs/dbraw/zinc/81/48/61/555814861.db2.gz MIDJTJURYYWYSQ-XUZZJYLKSA-N 2 2 457.565 3.931 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(F)cc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000011783737 555814865 /nfs/dbraw/zinc/81/48/65/555814865.db2.gz MIDJTJURYYWYSQ-XUZZJYLKSA-N 2 2 457.565 3.931 50 0 JHAALP CC[NH+]1CCC([N@H+]2CC(=O)N(C(C)C)C[C@H](OCc3ccc(OC(F)(F)F)cc3)C2)CC1 ZINC000014534780 555823575 /nfs/dbraw/zinc/82/35/75/555823575.db2.gz YNTOYRKZPKTAPY-OAQYLSRUSA-N 2 2 457.537 3.507 50 0 JHAALP CC[NH+]1CCC([N@@H+]2CC(=O)N(C(C)C)C[C@H](OCc3ccc(OC(F)(F)F)cc3)C2)CC1 ZINC000014534780 555823577 /nfs/dbraw/zinc/82/35/77/555823577.db2.gz YNTOYRKZPKTAPY-OAQYLSRUSA-N 2 2 457.537 3.507 50 0 JHAALP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)c(O)c2)CCO3)C1 ZINC000011969026 555872910 /nfs/dbraw/zinc/87/29/10/555872910.db2.gz XUKFWSXXEMQEQW-QHCPKHFHSA-N 2 2 481.637 3.876 50 0 JHAALP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)c(O)c2)CCO3)C1 ZINC000011969026 555872913 /nfs/dbraw/zinc/87/29/13/555872913.db2.gz XUKFWSXXEMQEQW-QHCPKHFHSA-N 2 2 481.637 3.876 50 0 JHAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(OC)c(O)c2)CCO3)C1 ZINC000011969026 555872919 /nfs/dbraw/zinc/87/29/19/555872919.db2.gz XUKFWSXXEMQEQW-QHCPKHFHSA-N 2 2 481.637 3.876 50 0 JHAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(OC)c(O)c2)CCO3)C1 ZINC000011969026 555872922 /nfs/dbraw/zinc/87/29/22/555872922.db2.gz XUKFWSXXEMQEQW-QHCPKHFHSA-N 2 2 481.637 3.876 50 0 JHAALP C/C(=C\c1ccccc1)C[NH+]1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000012342822 555955566 /nfs/dbraw/zinc/95/55/66/555955566.db2.gz YQBOZKPAGIVSAR-OQKWZONESA-N 2 2 461.606 3.875 50 0 JHAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000036256894 569758820 /nfs/dbraw/zinc/75/88/20/569758820.db2.gz QBDMXLHSCBAFKB-PXDATVDWSA-N 2 2 472.649 3.523 50 0 JHAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000036256894 569758821 /nfs/dbraw/zinc/75/88/21/569758821.db2.gz QBDMXLHSCBAFKB-PXDATVDWSA-N 2 2 472.649 3.523 50 0 JHAALP Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@H](O)COc3ccc(F)cc3)CC2)cc1 ZINC000036340512 569763966 /nfs/dbraw/zinc/76/39/66/569763966.db2.gz PUCKWAAIWHRJFT-DEOSSOPVSA-N 2 2 464.585 3.694 50 0 JHAALP COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[N@@H+]3CC[C@H](c4ccccc4)C3)c2O)CC1 ZINC000101371324 569794509 /nfs/dbraw/zinc/79/45/09/569794509.db2.gz FNNYHJIZLAXPCW-QFIPXVFZSA-N 2 2 475.589 3.666 50 0 JHAALP COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[N@H+]3CC[C@H](c4ccccc4)C3)c2O)CC1 ZINC000101371324 569794510 /nfs/dbraw/zinc/79/45/10/569794510.db2.gz FNNYHJIZLAXPCW-QFIPXVFZSA-N 2 2 475.589 3.666 50 0 JHAALP FC(F)(F)c1ccc(N2CC[NH+](C3CC[NH+](C[C@H]4COc5ccccc5O4)CC3)CC2)nc1 ZINC000240122683 570052840 /nfs/dbraw/zinc/05/28/40/570052840.db2.gz WGXHLKRHMPJGAM-FQEVSTJZSA-N 2 2 462.516 3.527 50 0 JHAALP Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCC[NH+]3CCOCC3)CC2)c1 ZINC000021159635 195286267 /nfs/dbraw/zinc/28/62/67/195286267.db2.gz GWXMHZHIMHVXCK-UHFFFAOYSA-N 2 2 489.664 3.756 50 0 JHAALP C[C@H](C(=O)Nc1ccc(OC(F)F)cc1)[N@@H+]1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058157433 195367336 /nfs/dbraw/zinc/36/73/36/195367336.db2.gz ODMUHLLGFBKAMT-WOJBJXKFSA-N 2 2 473.568 3.544 50 0 JHAALP C[C@H](C(=O)Nc1ccc(OC(F)F)cc1)[N@H+]1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058157433 195367342 /nfs/dbraw/zinc/36/73/42/195367342.db2.gz ODMUHLLGFBKAMT-WOJBJXKFSA-N 2 2 473.568 3.544 50 0 JHAALP CCc1cc2c(ncnc2N2CCC[C@@H](C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)C2)s1 ZINC000033078425 523848311 /nfs/dbraw/zinc/84/83/11/523848311.db2.gz CZUKORCOAAEPJW-OAQYLSRUSA-N 2 2 498.741 3.927 50 0 JHAALP Cc1cccc(N2CC[N@@H+](CCCNC(=O)C3CCN(c4[nH]c5ccccc5[nH+]4)CC3)C[C@@H]2C)c1 ZINC000033071066 524556113 /nfs/dbraw/zinc/55/61/13/524556113.db2.gz ZKUZPNSGTVECBC-QFIPXVFZSA-N 2 2 474.653 3.805 50 0 JHAALP Cc1cccc(N2CC[N@H+](CCCNC(=O)C3CCN(c4[nH]c5ccccc5[nH+]4)CC3)C[C@@H]2C)c1 ZINC000033071066 524556125 /nfs/dbraw/zinc/55/61/25/524556125.db2.gz ZKUZPNSGTVECBC-QFIPXVFZSA-N 2 2 474.653 3.805 50 0 JHAALP COc1cccc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCC[NH+](C)C)co2)c1 ZINC000036065718 525922214 /nfs/dbraw/zinc/92/22/14/525922214.db2.gz FKULIHMHNXZOSJ-UHFFFAOYSA-N 2 2 475.593 3.701 50 0 JHAALP COc1cccc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCC[NH+](C)C)co2)c1 ZINC000036065718 525922224 /nfs/dbraw/zinc/92/22/24/525922224.db2.gz FKULIHMHNXZOSJ-UHFFFAOYSA-N 2 2 475.593 3.701 50 0 JHAALP Cc1ccc2c(c1)cc(C[NH+]1CCC(C(N)=O)([NH+]3CCCCC3)CC1)c(=O)n2Cc1cccc(F)c1 ZINC000014985116 526217667 /nfs/dbraw/zinc/21/76/67/526217667.db2.gz GBAULJDFBRXAHS-UHFFFAOYSA-N 2 2 490.623 3.803 50 0 JHAALP O=C(C1CC[NH+](Cc2cccc(Cl)c2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012463925 526302904 /nfs/dbraw/zinc/30/29/04/526302904.db2.gz ZHXLADFCRJETNM-UHFFFAOYSA-N 2 2 455.986 3.625 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000008856865 554753023 /nfs/dbraw/zinc/75/30/23/554753023.db2.gz STCFINHHCXKXIR-UPVQGACJSA-N 2 2 452.595 3.906 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000008856865 554753025 /nfs/dbraw/zinc/75/30/25/554753025.db2.gz STCFINHHCXKXIR-UPVQGACJSA-N 2 2 452.595 3.906 50 0 JHAALP COC(=O)CC[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000008856865 554753027 /nfs/dbraw/zinc/75/30/27/554753027.db2.gz STCFINHHCXKXIR-UPVQGACJSA-N 2 2 452.595 3.906 50 0 JHAALP COC(=O)CC[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000008856865 554753029 /nfs/dbraw/zinc/75/30/29/554753029.db2.gz STCFINHHCXKXIR-UPVQGACJSA-N 2 2 452.595 3.906 50 0 JHAALP COc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)cc1O ZINC000012036612 555889787 /nfs/dbraw/zinc/88/97/87/555889787.db2.gz BFRWMXGHAYQCLC-JLEGMICCSA-N 2 2 475.633 3.861 50 0 JHAALP O=C(c1ccc(N2CCC([NH2+][C@@H](CCn3cc[nH+]c3)c3ccccc3)CC2)cc1)N1CCOCC1 ZINC000012150919 555923425 /nfs/dbraw/zinc/92/34/25/555923425.db2.gz PXXQJMQKMFNLMF-MHZLTWQESA-N 2 2 473.621 3.746 50 0 JHAALP COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000015731257 555974483 /nfs/dbraw/zinc/97/44/83/555974483.db2.gz ICZMRZFFWOXRER-UHFFFAOYSA-N 2 2 490.670 3.586 50 0 JHAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)[C@@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015774003 555992382 /nfs/dbraw/zinc/99/23/82/555992382.db2.gz XHFLLAVWZWDCFR-MHZLTWQESA-N 2 2 474.649 3.715 50 0 JHAALP CCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCC[NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 ZINC000018190252 556300841 /nfs/dbraw/zinc/30/08/41/556300841.db2.gz YRSDDZJPNXJACF-XMMPIXPASA-N 2 2 485.028 3.563 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(OC)cc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000019337263 556342961 /nfs/dbraw/zinc/34/29/61/556342961.db2.gz IJZKSSYWEOXAOE-WIOPSUGQSA-N 2 2 469.601 3.800 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(OC)cc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000019337263 556342963 /nfs/dbraw/zinc/34/29/63/556342963.db2.gz IJZKSSYWEOXAOE-WIOPSUGQSA-N 2 2 469.601 3.800 50 0 JHAALP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc4c(c2)OCCO4)CCO3)C1 ZINC000055281769 569591451 /nfs/dbraw/zinc/59/14/51/569591451.db2.gz LUOGLAAMXIHFBW-XMMPIXPASA-N 2 2 493.648 3.933 50 0 JHAALP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc4c(c2)OCCO4)CCO3)C1 ZINC000055281769 569591453 /nfs/dbraw/zinc/59/14/53/569591453.db2.gz LUOGLAAMXIHFBW-XMMPIXPASA-N 2 2 493.648 3.933 50 0 JHAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc4c(c2)OCCO4)CCO3)C1 ZINC000055281769 569591455 /nfs/dbraw/zinc/59/14/55/569591455.db2.gz LUOGLAAMXIHFBW-XMMPIXPASA-N 2 2 493.648 3.933 50 0 JHAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc4c(c2)OCCO4)CCO3)C1 ZINC000055281769 569591456 /nfs/dbraw/zinc/59/14/56/569591456.db2.gz LUOGLAAMXIHFBW-XMMPIXPASA-N 2 2 493.648 3.933 50 0 JHAALP COc1cccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2C[N@H+](Cc2ccc(C)cc2)CC3)c1 ZINC000034755568 569655837 /nfs/dbraw/zinc/65/58/37/569655837.db2.gz MWRWAIHZEUUKJZ-UHFFFAOYSA-N 2 2 459.594 3.896 50 0 JHAALP COc1cccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2C[N@@H+](Cc2ccc(C)cc2)CC3)c1 ZINC000034755568 569655838 /nfs/dbraw/zinc/65/58/38/569655838.db2.gz MWRWAIHZEUUKJZ-UHFFFAOYSA-N 2 2 459.594 3.896 50 0 JHAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](CCOC)Cc1cccc(C)n1 ZINC000034837002 569666335 /nfs/dbraw/zinc/66/63/35/569666335.db2.gz YGMKXEDXYUJTOI-UHFFFAOYSA-N 2 2 476.669 3.929 50 0 JHAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](CCOC)Cc1cccc(C)n1 ZINC000034837002 569666336 /nfs/dbraw/zinc/66/63/36/569666336.db2.gz YGMKXEDXYUJTOI-UHFFFAOYSA-N 2 2 476.669 3.929 50 0 JHAALP Cc1ccccc1OC[C@@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(F)c2)CC1 ZINC000036340175 569763833 /nfs/dbraw/zinc/76/38/33/569763833.db2.gz BXKYTBJWQKZVTD-DEOSSOPVSA-N 2 2 464.585 3.694 50 0 JHAALP Cc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)cc1 ZINC000248171306 570076016 /nfs/dbraw/zinc/07/60/16/570076016.db2.gz WEODNKSSRYCEDO-BVAGGSTKSA-N 2 2 468.686 3.692 50 0 JHAALP Cc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@@H+]3CCCC[C@H]3C)C3CCCC3)CC2)cc1 ZINC000248171306 570076018 /nfs/dbraw/zinc/07/60/18/570076018.db2.gz WEODNKSSRYCEDO-BVAGGSTKSA-N 2 2 468.686 3.692 50 0 JHAALP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+][C@@H]4CCC[N@H+](Cc5ccccc5)C4)CC3)cc2)CC1 ZINC000299776180 570176166 /nfs/dbraw/zinc/17/61/66/570176166.db2.gz LFDITWRZOSJPGW-MUUNZHRXSA-N 3 2 489.708 3.687 50 0 JHAALP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+][C@@H]4CCC[N@@H+](Cc5ccccc5)C4)CC3)cc2)CC1 ZINC000299776180 570176168 /nfs/dbraw/zinc/17/61/68/570176168.db2.gz LFDITWRZOSJPGW-MUUNZHRXSA-N 3 2 489.708 3.687 50 0 JHAALP CC1CC[NH+](Cc2nc3sc4c(c3c(NC[C@@H]([C@@H]3CCOC3)[NH+]3CCOCC3)n2)CCC4)CC1 ZINC000012864322 195160737 /nfs/dbraw/zinc/16/07/37/195160737.db2.gz JETZIUDLKNRJKB-CTNGQTDRSA-N 2 2 485.698 3.561 50 0 JHAALP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(C(=O)OC)cc2)CCO3)C1 ZINC000014992756 520526067 /nfs/dbraw/zinc/52/60/67/520526067.db2.gz VTQIDNVPEJRDGH-RUZDIDTESA-N 2 2 493.648 3.948 50 0 JHAALP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(C(=O)OC)cc2)CCO3)C1 ZINC000014992756 520526073 /nfs/dbraw/zinc/52/60/73/520526073.db2.gz VTQIDNVPEJRDGH-RUZDIDTESA-N 2 2 493.648 3.948 50 0 JHAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(C(=O)OC)cc2)CCO3)C1 ZINC000014992756 520526081 /nfs/dbraw/zinc/52/60/81/520526081.db2.gz VTQIDNVPEJRDGH-RUZDIDTESA-N 2 2 493.648 3.948 50 0 JHAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(C(=O)OC)cc2)CCO3)C1 ZINC000014992756 520526090 /nfs/dbraw/zinc/52/60/90/520526090.db2.gz VTQIDNVPEJRDGH-RUZDIDTESA-N 2 2 493.648 3.948 50 0 JHAALP COc1cc(C)c(C[NH+]2CCN(C(=O)C[N@H+](C)Cc3ccc(C(F)(F)F)cc3)CC2)cc1OC ZINC000016378566 522190369 /nfs/dbraw/zinc/19/03/69/522190369.db2.gz GJWQFJWEHNQLEX-UHFFFAOYSA-N 2 2 479.543 3.807 50 0 JHAALP COc1cc(C)c(C[NH+]2CCN(C(=O)C[N@@H+](C)Cc3ccc(C(F)(F)F)cc3)CC2)cc1OC ZINC000016378566 522190380 /nfs/dbraw/zinc/19/03/80/522190380.db2.gz GJWQFJWEHNQLEX-UHFFFAOYSA-N 2 2 479.543 3.807 50 0 JHAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1 ZINC000036311041 526248018 /nfs/dbraw/zinc/24/80/18/526248018.db2.gz VHQBMUYRVVWCNV-WIOPSUGQSA-N 2 2 469.674 3.776 50 0 JHAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1 ZINC000036311041 526248023 /nfs/dbraw/zinc/24/80/23/526248023.db2.gz VHQBMUYRVVWCNV-WIOPSUGQSA-N 2 2 469.674 3.776 50 0 JHAALP Cc1cccn2cc(COc3ccc(C(=O)Nc4ccc(N5CC[NH+](C)CC5)nc4)cc3)[nH+]c12 ZINC000023078253 556005911 /nfs/dbraw/zinc/00/59/11/556005911.db2.gz WKJQANYSKDDIQD-UHFFFAOYSA-N 2 2 456.550 3.621 50 0 JHAALP COc1ccccc1Oc1nc(N2CC[NH+](C)CC2)nc2c1C[N@H+](Cc1cccc(C)c1)CC2 ZINC000034755905 569656304 /nfs/dbraw/zinc/65/63/04/569656304.db2.gz XSHNBPMPXNDDGB-UHFFFAOYSA-N 2 2 459.594 3.896 50 0 JHAALP COc1ccccc1Oc1nc(N2CC[NH+](C)CC2)nc2c1C[N@@H+](Cc1cccc(C)c1)CC2 ZINC000034755905 569656305 /nfs/dbraw/zinc/65/63/05/569656305.db2.gz XSHNBPMPXNDDGB-UHFFFAOYSA-N 2 2 459.594 3.896 50 0 JHAALP CCNc1cc(N2CCC(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2)nc[nH+]1 ZINC000065274274 569670086 /nfs/dbraw/zinc/67/00/86/569670086.db2.gz KFIPSXBQEMBCEC-UHFFFAOYSA-N 2 2 450.631 3.686 50 0 JHAALP CCNc1cc(N2CCC(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2)[nH+]cn1 ZINC000065274274 569670088 /nfs/dbraw/zinc/67/00/88/569670088.db2.gz KFIPSXBQEMBCEC-UHFFFAOYSA-N 2 2 450.631 3.686 50 0 JHAALP O=C(NCCC[NH+]1CCOCC1)C1CCN(c2[nH+]c3ccccc3n2CC2CCCCC2)CC1 ZINC000034906526 569670916 /nfs/dbraw/zinc/67/09/16/569670916.db2.gz MKJOMHCMYXPZFT-UHFFFAOYSA-N 2 2 467.658 3.672 50 0 JHAALP COC(=O)CC[C@@H]1C[N@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000247841787 570069897 /nfs/dbraw/zinc/06/98/97/570069897.db2.gz OIJYVUARTLZTEQ-DNQXCXABSA-N 2 2 451.611 3.661 50 0 JHAALP COC(=O)CC[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000247841787 570069898 /nfs/dbraw/zinc/06/98/98/570069898.db2.gz OIJYVUARTLZTEQ-DNQXCXABSA-N 2 2 451.611 3.661 50 0 JHAALP CCC(CC)C(=O)N(CC[NH+](C)C)Cc1cc2c(cc(OC)c(OC)c2OC)[nH+]c1N(C)C ZINC000020389183 521483980 /nfs/dbraw/zinc/48/39/80/521483980.db2.gz BKRHCWIIYURXSB-UHFFFAOYSA-N 2 2 460.619 3.653 50 0 JHAALP c1ccc(Cn2c(SCC[NH+]3CCOCC3)nnc2C2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000014883703 526480257 /nfs/dbraw/zinc/48/02/57/526480257.db2.gz IIDNORZPIIMORW-UHFFFAOYSA-N 2 2 478.666 3.525 50 0 JHAALP Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[NH+]3CCOCC3)cc12 ZINC000020138606 555662221 /nfs/dbraw/zinc/66/22/21/555662221.db2.gz KWANIVQBIARZKT-OYRHEFFESA-N 2 2 495.668 3.583 50 0 JHAALP CCn1nc(C)c(C[NH+]2CCC3(C[C@H]3C(=O)N3CC[NH+](Cc4cccs4)CC3)CC2)c1C ZINC000011783820 555814891 /nfs/dbraw/zinc/81/48/91/555814891.db2.gz BXEKLLRUZNMLPM-QHCPKHFHSA-N 2 2 455.672 3.528 50 0 JHAALP COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1C1CC[NH+](C)CC1 ZINC000015071627 555870877 /nfs/dbraw/zinc/87/08/77/555870877.db2.gz NBITXVJNERYKRW-PKTZIBPZSA-N 2 2 457.615 3.780 50 0 JHAALP COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@H+]1C1CC[NH+](C)CC1 ZINC000015071627 555870881 /nfs/dbraw/zinc/87/08/81/555870881.db2.gz NBITXVJNERYKRW-PKTZIBPZSA-N 2 2 457.615 3.780 50 0 JHAALP CC(C)[C@@H]([NH2+]CC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc2c(c1)OCCCO2 ZINC000012916857 556136144 /nfs/dbraw/zinc/13/61/44/556136144.db2.gz LOWYQTOWYAWZRX-AREMUKBSSA-N 2 2 453.583 3.606 50 0 JHAALP CCN(CC)C(=O)C[N@@H+]1CCCN(c2nc(C[NH+]3CCC(C)CC3)nc3sc(C)c(C)c32)CC1 ZINC000013013160 556204524 /nfs/dbraw/zinc/20/45/24/556204524.db2.gz PQLAEYDVLHFWCK-UHFFFAOYSA-N 2 2 486.730 3.921 50 0 JHAALP CCN(CC)C(=O)C[N@H+]1CCCN(c2nc(C[NH+]3CCC(C)CC3)nc3sc(C)c(C)c32)CC1 ZINC000013013160 556204526 /nfs/dbraw/zinc/20/45/26/556204526.db2.gz PQLAEYDVLHFWCK-UHFFFAOYSA-N 2 2 486.730 3.921 50 0 JHAALP O=C(C[N@@H+]1CCC[C@@H](c2nnc3n2CCCCC3)C1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000032894957 556525074 /nfs/dbraw/zinc/52/50/74/556525074.db2.gz JSRVJCULIDCCHL-RUZDIDTESA-N 2 2 486.664 3.682 50 0 JHAALP O=C(C[N@H+]1CCC[C@@H](c2nnc3n2CCCCC3)C1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000032894957 556525076 /nfs/dbraw/zinc/52/50/76/556525076.db2.gz JSRVJCULIDCCHL-RUZDIDTESA-N 2 2 486.664 3.682 50 0 JHAALP CCOC[C@H](O)C[N@H+](CCC(C)C)Cc1nc(=O)c2c3c(sc2[nH]1)C[NH+](Cc1ccccc1)CC3 ZINC000040404262 569827723 /nfs/dbraw/zinc/82/77/23/569827723.db2.gz QSXJNMNCRGIDBW-OAQYLSRUSA-N 2 2 498.693 3.788 50 0 JHAALP CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1nc(=O)c2c3c(sc2[nH]1)C[NH+](Cc1ccccc1)CC3 ZINC000040404262 569827724 /nfs/dbraw/zinc/82/77/24/569827724.db2.gz QSXJNMNCRGIDBW-OAQYLSRUSA-N 2 2 498.693 3.788 50 0 JHAALP CCOC[C@H](O)C[NH+](CCC(C)C)Cc1nc(=O)c2c3c(sc2[nH]1)C[N@@H+](Cc1ccccc1)CC3 ZINC000040404262 569827725 /nfs/dbraw/zinc/82/77/25/569827725.db2.gz QSXJNMNCRGIDBW-OAQYLSRUSA-N 2 2 498.693 3.788 50 0 JHAALP CCOC[C@H](O)C[NH+](CCC(C)C)Cc1nc(=O)c2c3c(sc2[nH]1)C[N@H+](Cc1ccccc1)CC3 ZINC000040404262 569827726 /nfs/dbraw/zinc/82/77/26/569827726.db2.gz QSXJNMNCRGIDBW-OAQYLSRUSA-N 2 2 498.693 3.788 50 0 JHAALP CCCCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NCC[NH+]3CCCCC3)C3CCCC3)CC2)cc1 ZINC000036255075 521268438 /nfs/dbraw/zinc/26/84/38/521268438.db2.gz RCXGLPZZTXPBEC-MHZLTWQESA-N 2 2 482.713 3.948 50 0 JHAALP C[N@@H+]1CCc2c(sc3c2c(N2CC[NH+](C(c4ccccc4)c4ccccc4)CC2)nc2nnnn23)C1 ZINC000020518206 523996308 /nfs/dbraw/zinc/99/63/08/523996308.db2.gz OSOLLODEATYMON-UHFFFAOYSA-N 2 2 496.644 3.634 50 0 JHAALP C[N@H+]1CCc2c(sc3c2c(N2CC[NH+](C(c4ccccc4)c4ccccc4)CC2)nc2nnnn23)C1 ZINC000020518206 523996316 /nfs/dbraw/zinc/99/63/16/523996316.db2.gz OSOLLODEATYMON-UHFFFAOYSA-N 2 2 496.644 3.634 50 0 JHAALP COc1ccc([S@](=O)Cc2ccc(C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)o2)cc1 ZINC000020515007 525474338 /nfs/dbraw/zinc/47/43/38/525474338.db2.gz DYULNTYQXQQHMW-UMSFTDKQSA-N 2 2 487.666 3.666 50 0 JHAALP COc1ccc([S@@](=O)Cc2ccc(C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)o2)cc1 ZINC000020515001 525474399 /nfs/dbraw/zinc/47/43/99/525474399.db2.gz DYULNTYQXQQHMW-UUWRZZSWSA-N 2 2 487.666 3.666 50 0 JHAALP OC[C@H](Cc1c[nH]c[nH+]1)[NH2+]Cc1cc2ccc(Cl)cc2nc1OCCOc1ccccc1 ZINC000015068616 555868563 /nfs/dbraw/zinc/86/85/63/555868563.db2.gz MZDSSTOJNBTIGM-NRFANRHFSA-N 2 2 452.942 3.762 50 0 JHAALP OC[C@H](Cc1c[nH+]c[nH]1)[NH2+]Cc1cc2ccc(Cl)cc2nc1OCCOc1ccccc1 ZINC000015068616 555868565 /nfs/dbraw/zinc/86/85/65/555868565.db2.gz MZDSSTOJNBTIGM-NRFANRHFSA-N 2 2 452.942 3.762 50 0 JHAALP Cc1c(Nc2ccc(C[NH2+]C[C@@H]3C[N@H+](CC(C)C)CCO3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000013113299 556317488 /nfs/dbraw/zinc/31/74/88/556317488.db2.gz CXXLRUMAEPMQLV-RUZDIDTESA-N 2 2 463.626 3.674 50 0 JHAALP Cc1c(Nc2ccc(C[NH2+]C[C@@H]3C[N@@H+](CC(C)C)CCO3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000013113299 556317490 /nfs/dbraw/zinc/31/74/90/556317490.db2.gz CXXLRUMAEPMQLV-RUZDIDTESA-N 2 2 463.626 3.674 50 0 JHAALP COc1cc(OC)c(OC)cc1C[N@@H+]1CCOc2ccc(C[NH+]3C[C@@H](C)O[C@@H](C)C3)cc2C1 ZINC000020203180 563015835 /nfs/dbraw/zinc/01/58/35/563015835.db2.gz ZLWUTVKHDLCUBG-KDURUIRLSA-N 2 2 456.583 3.716 50 0 JHAALP COc1cc(OC)c(OC)cc1C[N@H+]1CCOc2ccc(C[NH+]3C[C@@H](C)O[C@@H](C)C3)cc2C1 ZINC000020203180 563015837 /nfs/dbraw/zinc/01/58/37/563015837.db2.gz ZLWUTVKHDLCUBG-KDURUIRLSA-N 2 2 456.583 3.716 50 0 JHAALP COc1cc(OC)c(OC)cc1C[NH+]1CCOc2ccc(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)cc2C1 ZINC000020203180 563015839 /nfs/dbraw/zinc/01/58/39/563015839.db2.gz ZLWUTVKHDLCUBG-KDURUIRLSA-N 2 2 456.583 3.716 50 0 JHAALP COc1cc(OC)c(OC)cc1C[NH+]1CCOc2ccc(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)cc2C1 ZINC000020203180 563015841 /nfs/dbraw/zinc/01/58/41/563015841.db2.gz ZLWUTVKHDLCUBG-KDURUIRLSA-N 2 2 456.583 3.716 50 0 JHAALP Cc1ccc(C(=O)N2CCC(CC(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)CC2)cc1 ZINC000032974213 569605278 /nfs/dbraw/zinc/60/52/78/569605278.db2.gz REIUHYQVKSWBNY-UHFFFAOYSA-N 2 2 468.686 3.694 50 0 JHAALP COc1ccccc1Oc1nc(N2CC[NH+](C)CC2)nc2c1C[N@H+](Cc1cccs1)CC2 ZINC000034755626 569656088 /nfs/dbraw/zinc/65/60/88/569656088.db2.gz RCAAAMSKKOFWQK-UHFFFAOYSA-N 2 2 451.596 3.649 50 0 JHAALP COc1ccccc1Oc1nc(N2CC[NH+](C)CC2)nc2c1C[N@@H+](Cc1cccs1)CC2 ZINC000034755626 569656090 /nfs/dbraw/zinc/65/60/90/569656090.db2.gz RCAAAMSKKOFWQK-UHFFFAOYSA-N 2 2 451.596 3.649 50 0 JHAALP CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)NCCC[N@H+]4CCC[C@@H](C)C4)CC3)cc(C)c2c1 ZINC000021704261 519734966 /nfs/dbraw/zinc/73/49/66/519734966.db2.gz AOZFXKNUCOMFOI-LJQANCHMSA-N 2 2 465.642 3.956 50 0 JHAALP CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)NCCC[N@@H+]4CCC[C@@H](C)C4)CC3)cc(C)c2c1 ZINC000021704261 519734968 /nfs/dbraw/zinc/73/49/68/519734968.db2.gz AOZFXKNUCOMFOI-LJQANCHMSA-N 2 2 465.642 3.956 50 0 JHAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1 ZINC000036311039 524103213 /nfs/dbraw/zinc/10/32/13/524103213.db2.gz VHQBMUYRVVWCNV-RCZVLFRGSA-N 2 2 469.674 3.776 50 0 JHAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1 ZINC000036311039 524103229 /nfs/dbraw/zinc/10/32/29/524103229.db2.gz VHQBMUYRVVWCNV-RCZVLFRGSA-N 2 2 469.674 3.776 50 0 JHAALP O=C([C@H]1CC12CC[NH+](Cc1cccc3c1OCO3)CC2)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000011870251 555846388 /nfs/dbraw/zinc/84/63/88/555846388.db2.gz GTEKXJAFMKPYDY-JLEGMICCSA-N 2 2 473.617 3.875 50 0 JHAALP CCn1cc(C[NH+]2CCC3(C[C@H]3C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)c(C)n1 ZINC000012155952 555928296 /nfs/dbraw/zinc/92/82/96/555928296.db2.gz WOUOZGMYWTUHRY-ZRFNAWPJSA-N 2 2 461.654 3.671 50 0 JHAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036256903 569758766 /nfs/dbraw/zinc/75/87/66/569758766.db2.gz BKIXRZUYWAJKFU-PXDATVDWSA-N 2 2 472.649 3.523 50 0 JHAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036256903 569758767 /nfs/dbraw/zinc/75/87/67/569758767.db2.gz BKIXRZUYWAJKFU-PXDATVDWSA-N 2 2 472.649 3.523 50 0 JHAALP Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@@H](O)COc3ccc(F)cc3)CC2)cc1 ZINC000036340514 569764041 /nfs/dbraw/zinc/76/40/41/569764041.db2.gz PUCKWAAIWHRJFT-XMMPIXPASA-N 2 2 464.585 3.694 50 0 JHAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000105000595 569849028 /nfs/dbraw/zinc/84/90/28/569849028.db2.gz REFUMEYOVRLNOT-OFVILXPXSA-N 2 2 472.649 3.523 50 0 JHAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000105000595 569849029 /nfs/dbraw/zinc/84/90/29/569849029.db2.gz REFUMEYOVRLNOT-OFVILXPXSA-N 2 2 472.649 3.523 50 0 JHAALP Cc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)cc1 ZINC000230105691 570044863 /nfs/dbraw/zinc/04/48/63/570044863.db2.gz WEODNKSSRYCEDO-ZEQKJWHPSA-N 2 2 468.686 3.692 50 0 JHAALP Cc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@@H+]3CCCC[C@H]3C)C3CCCC3)CC2)cc1 ZINC000230105691 570044864 /nfs/dbraw/zinc/04/48/64/570044864.db2.gz WEODNKSSRYCEDO-ZEQKJWHPSA-N 2 2 468.686 3.692 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](Cc2cccc(OC)c2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000299800152 570177485 /nfs/dbraw/zinc/17/74/85/570177485.db2.gz SWQXVTUAISZGPS-UKILVPOCSA-N 2 2 481.637 3.670 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(OC)c2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000299800152 570177486 /nfs/dbraw/zinc/17/74/86/570177486.db2.gz SWQXVTUAISZGPS-UKILVPOCSA-N 2 2 481.637 3.670 50 0 JHAALP O=C(C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020682591 195204453 /nfs/dbraw/zinc/20/44/53/195204453.db2.gz XSJMRPOQFYSSQN-MUUNZHRXSA-N 2 2 499.659 3.865 50 0 JHAALP CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)NCC[NH+]4CCC(C)CC4)CC3)cc(C)c2c1 ZINC000021704286 519735031 /nfs/dbraw/zinc/73/50/31/519735031.db2.gz MRZUNGXPKBFILQ-UHFFFAOYSA-N 2 2 451.615 3.566 50 0 JHAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)[C@@H]1CCCN(c2nccc3sccc32)C1 ZINC000033174395 527660567 /nfs/dbraw/zinc/66/05/67/527660567.db2.gz GKDBEAKQRBRLKS-OAQYLSRUSA-N 2 2 469.699 3.969 50 0 JHAALP O=C(C1CC[NH+](Cc2c(F)cccc2Cl)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013943734 555654733 /nfs/dbraw/zinc/65/47/33/555654733.db2.gz YXCPSPNDLFAXBP-UHFFFAOYSA-N 2 2 473.976 3.764 50 0 JHAALP CCc1[nH+]ccn1CCC(=O)N1CCOc2ccc(C[NH+]3CCN(c4ccc(F)cc4)CC3)cc2C1 ZINC000011911563 555859283 /nfs/dbraw/zinc/85/92/83/555859283.db2.gz DTVUDONMDXTPRZ-UHFFFAOYSA-N 2 2 491.611 3.718 50 0 JHAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1cnn(-c2cccc(F)c2)c1-n1cccc1 ZINC000015731290 555974515 /nfs/dbraw/zinc/97/45/15/555974515.db2.gz DNGNFIYUUHAYEZ-UHFFFAOYSA-N 2 2 478.616 3.872 50 0 JHAALP COc1ccc(OC)c(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)c1 ZINC000055061185 563205998 /nfs/dbraw/zinc/20/59/98/563205998.db2.gz MCRWTXIHRQUHAV-UHFFFAOYSA-N 2 2 489.616 3.977 50 0 JHAALP COc1ccc(OC)c(C[N@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)c1 ZINC000055061185 563205999 /nfs/dbraw/zinc/20/59/99/563205999.db2.gz MCRWTXIHRQUHAV-UHFFFAOYSA-N 2 2 489.616 3.977 50 0 JHAALP COc1ccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2C[N@H+](Cc2cccs2)CC3)cc1 ZINC000034755656 569656031 /nfs/dbraw/zinc/65/60/31/569656031.db2.gz OPGQDHYVWIARQP-UHFFFAOYSA-N 2 2 451.596 3.649 50 0 JHAALP COc1ccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2C[N@@H+](Cc2cccs2)CC3)cc1 ZINC000034755656 569656032 /nfs/dbraw/zinc/65/60/32/569656032.db2.gz OPGQDHYVWIARQP-UHFFFAOYSA-N 2 2 451.596 3.649 50 0 JHAALP O=C(C[N@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000035404568 569691581 /nfs/dbraw/zinc/69/15/81/569691581.db2.gz RXWQNWMMNFUXPU-UHFFFAOYSA-N 2 2 451.590 3.577 50 0 JHAALP O=C(C[N@@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000035404568 569691582 /nfs/dbraw/zinc/69/15/82/569691582.db2.gz RXWQNWMMNFUXPU-UHFFFAOYSA-N 2 2 451.590 3.577 50 0 JHAALP CCCCCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(CC[NH+]4CCOCC4)CC3)C2=O)cc1 ZINC000100199625 569755140 /nfs/dbraw/zinc/75/51/40/569755140.db2.gz MSILTAHCWQROOS-VWLOTQADSA-N 2 2 471.642 3.712 50 0 JHAALP COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[N@@H+]3CC[C@@H](c4ccccc4)C3)c2O)CC1 ZINC000101371326 569794622 /nfs/dbraw/zinc/79/46/22/569794622.db2.gz FNNYHJIZLAXPCW-JOCHJYFZSA-N 2 2 475.589 3.666 50 0 JHAALP COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[N@H+]3CC[C@@H](c4ccccc4)C3)c2O)CC1 ZINC000101371326 569794624 /nfs/dbraw/zinc/79/46/24/569794624.db2.gz FNNYHJIZLAXPCW-JOCHJYFZSA-N 2 2 475.589 3.666 50 0 JHAALP O=C(c1ccccc1)N1CC[NH+](Cc2ccccc2C[NH+]2CCN(C(=O)c3ccccc3)CC2)CC1 ZINC000040156908 569821286 /nfs/dbraw/zinc/82/12/86/569821286.db2.gz UIHDOQHSNQHKCQ-UHFFFAOYSA-N 2 2 482.628 3.603 50 0 JHAALP Cc1nn([C@H](C)C(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)c(=O)c2c3ccccc3sc21 ZINC000020466989 526305681 /nfs/dbraw/zinc/30/56/81/526305681.db2.gz KZQPIKZKCVGCPM-HXUWFJFHSA-N 2 2 495.693 3.937 50 0 JHAALP O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)[C@@H]1CCCN(c2[nH]c3ccc(Cl)cc3[nH+]2)C1 ZINC000033071546 527667653 /nfs/dbraw/zinc/66/76/53/527667653.db2.gz TVHDTJPSWPYUFG-LJQANCHMSA-N 2 2 499.034 3.900 50 0 JHAALP CC1=C(C(=O)Nc2ccccc2C(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)SCCO1 ZINC000009115130 554901804 /nfs/dbraw/zinc/90/18/04/554901804.db2.gz OGKRZYSPTJVONE-UHFFFAOYSA-N 2 2 486.682 3.690 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](Cc2cccc(OC)c2OC)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000020109811 555645937 /nfs/dbraw/zinc/64/59/37/555645937.db2.gz OJGCRLZTZGRDGT-XUZZJYLKSA-N 2 2 499.627 3.809 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(OC)c2OC)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000020109811 555645939 /nfs/dbraw/zinc/64/59/39/555645939.db2.gz OJGCRLZTZGRDGT-XUZZJYLKSA-N 2 2 499.627 3.809 50 0 JHAALP CC1(C)C[C@@]1(C[NH2+]C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1)c1ccccc1 ZINC000011788524 555822889 /nfs/dbraw/zinc/82/28/89/555822889.db2.gz YKNGLKZVZJAFCC-SSEXGKCCSA-N 2 2 490.692 3.675 50 0 JHAALP CC(=O)Nc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CC[NH+](Cc4cccs4)CC3)CC2)cc1 ZINC000012097704 555904968 /nfs/dbraw/zinc/90/49/68/555904968.db2.gz LITZGCMZASUJEZ-XMMPIXPASA-N 2 2 466.651 3.653 50 0 JHAALP CCn1cc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)c(C)n1 ZINC000012155944 555928377 /nfs/dbraw/zinc/92/83/77/555928377.db2.gz WOUOZGMYWTUHRY-GYAHLDOBSA-N 2 2 461.654 3.671 50 0 JHAALP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([N@H+](C)Cc4nc(-c5ccccc5)no4)CC3)cc2)CC1 ZINC000012453654 555981264 /nfs/dbraw/zinc/98/12/64/555981264.db2.gz VMZWYYTWHXEJPH-UHFFFAOYSA-N 2 2 488.636 3.615 50 0 JHAALP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([N@@H+](C)Cc4nc(-c5ccccc5)no4)CC3)cc2)CC1 ZINC000012453654 555981270 /nfs/dbraw/zinc/98/12/70/555981270.db2.gz VMZWYYTWHXEJPH-UHFFFAOYSA-N 2 2 488.636 3.615 50 0 JHAALP COc1cc(C)c(C[NH+]2CCN(C(=O)C[N@H+]3CC=C(c4c[nH]c5ccccc54)CC3)CC2)cc1OC ZINC000025047199 556173935 /nfs/dbraw/zinc/17/39/35/556173935.db2.gz PEWYUNIXHSTLPO-UHFFFAOYSA-N 2 2 488.632 3.927 50 0 JHAALP COc1cc(C)c(C[NH+]2CCN(C(=O)C[N@@H+]3CC=C(c4c[nH]c5ccccc54)CC3)CC2)cc1OC ZINC000025047199 556173938 /nfs/dbraw/zinc/17/39/38/556173938.db2.gz PEWYUNIXHSTLPO-UHFFFAOYSA-N 2 2 488.632 3.927 50 0 JHAALP COC(=O)CN1C(CC[NH+]2CCOCC2)=[NH+]c2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000019707378 556361028 /nfs/dbraw/zinc/36/10/28/556361028.db2.gz DHAFBYZCCBTVEW-HSZRJFAPSA-N 2 2 472.383 3.779 50 0 JHAALP O=C(C[N@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000035404445 569691614 /nfs/dbraw/zinc/69/16/14/569691614.db2.gz FCUILZYZSVYHRL-UHFFFAOYSA-N 2 2 473.596 3.881 50 0 JHAALP O=C(C[N@@H+]1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000035404445 569691615 /nfs/dbraw/zinc/69/16/15/569691615.db2.gz FCUILZYZSVYHRL-UHFFFAOYSA-N 2 2 473.596 3.881 50 0 JHAALP Cc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)cc1 ZINC000036256864 569758790 /nfs/dbraw/zinc/75/87/90/569758790.db2.gz WEODNKSSRYCEDO-JYFHCDHNSA-N 2 2 468.686 3.692 50 0 JHAALP Cc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)cc1 ZINC000036256864 569758791 /nfs/dbraw/zinc/75/87/91/569758791.db2.gz WEODNKSSRYCEDO-JYFHCDHNSA-N 2 2 468.686 3.692 50 0 JHAALP CCCCOC[C@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(CC)c2Cc2ccc(Cl)cc2)CC1 ZINC000036340771 569763992 /nfs/dbraw/zinc/76/39/92/569763992.db2.gz VKFCXVIBJRJLGC-JOCHJYFZSA-N 2 2 461.050 3.891 50 0 JHAALP COc1cc2c(cc1OC)C[N@H+](Cc1coc(=O)c(C[NH+](C)Cc3ccccc3)c1O)CC2 ZINC000100796219 569770268 /nfs/dbraw/zinc/77/02/68/569770268.db2.gz OQQIXKYVDYWZBP-UHFFFAOYSA-N 2 2 450.535 3.553 50 0 biogenic JHAALP COc1cc2c(cc1OC)C[N@@H+](Cc1coc(=O)c(C[NH+](C)Cc3ccccc3)c1O)CC2 ZINC000100796219 569770269 /nfs/dbraw/zinc/77/02/69/569770269.db2.gz OQQIXKYVDYWZBP-UHFFFAOYSA-N 2 2 450.535 3.553 50 0 biogenic JHAALP COc1cc2c(cc1OC)C[NH+](Cc1coc(=O)c(C[N@H+](C)Cc3ccccc3)c1O)CC2 ZINC000100796219 569770270 /nfs/dbraw/zinc/77/02/70/569770270.db2.gz OQQIXKYVDYWZBP-UHFFFAOYSA-N 2 2 450.535 3.553 50 0 biogenic JHAALP COc1cc2c(cc1OC)C[NH+](Cc1coc(=O)c(C[N@@H+](C)Cc3ccccc3)c1O)CC2 ZINC000100796219 569770271 /nfs/dbraw/zinc/77/02/71/569770271.db2.gz OQQIXKYVDYWZBP-UHFFFAOYSA-N 2 2 450.535 3.553 50 0 biogenic JHAALP COc1cc(CNC(=O)N[C@@H](C[N@H+](C)C2CC[NH+](C)CC2)c2ccccc2)ccc1OC(F)F ZINC000058152977 195367256 /nfs/dbraw/zinc/36/72/56/195367256.db2.gz IZSRTBJLJQMZTL-NRFANRHFSA-N 2 2 476.568 3.863 50 0 JHAALP COc1cc(CNC(=O)N[C@@H](C[N@@H+](C)C2CC[NH+](C)CC2)c2ccccc2)ccc1OC(F)F ZINC000058152977 195367259 /nfs/dbraw/zinc/36/72/59/195367259.db2.gz IZSRTBJLJQMZTL-NRFANRHFSA-N 2 2 476.568 3.863 50 0 JHAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@@H+](CCC1=C(C)CCCC1(C)C)CC2 ZINC000012242627 522019018 /nfs/dbraw/zinc/01/90/18/522019018.db2.gz ORVWOTJNOWYVRN-UHFFFAOYSA-N 2 2 495.668 3.648 50 0 JHAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[N@H+](CCC1=C(C)CCCC1(C)C)CC2 ZINC000012242627 522019031 /nfs/dbraw/zinc/01/90/31/522019031.db2.gz ORVWOTJNOWYVRN-UHFFFAOYSA-N 2 2 495.668 3.648 50 0 JHAALP Cc1ccc(C)c(N2CCN(C(=O)CC[C@H]3C[N@@H+](Cc4cccnc4)CC[C@H]3[NH+](C)C)CC2)c1 ZINC000012038820 555891695 /nfs/dbraw/zinc/89/16/95/555891695.db2.gz TZZVLUXYPPNMPU-IZZNHLLZSA-N 2 2 463.670 3.580 50 0 JHAALP Cc1ccc(C)c(N2CCN(C(=O)CC[C@H]3C[N@H+](Cc4cccnc4)CC[C@H]3[NH+](C)C)CC2)c1 ZINC000012038820 555891699 /nfs/dbraw/zinc/89/16/99/555891699.db2.gz TZZVLUXYPPNMPU-IZZNHLLZSA-N 2 2 463.670 3.580 50 0 JHAALP C[C@@H]([NH2+][C@@H](C)c1ccc(-n2cc[nH+]c2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012532435 556002641 /nfs/dbraw/zinc/00/26/41/556002641.db2.gz YLAWPHFNAPVCBL-VQTJNVASSA-N 2 2 481.622 3.725 50 0 JHAALP COc1cc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc(OC)c1 ZINC000011786848 562957666 /nfs/dbraw/zinc/95/76/66/562957666.db2.gz SDHGTVUDSPZIAU-UHFFFAOYSA-N 2 2 489.616 3.977 50 0 JHAALP COc1cc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc(OC)c1 ZINC000011786848 562957667 /nfs/dbraw/zinc/95/76/67/562957667.db2.gz SDHGTVUDSPZIAU-UHFFFAOYSA-N 2 2 489.616 3.977 50 0 JHAALP Cc1cccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)c1 ZINC000245280881 570062129 /nfs/dbraw/zinc/06/21/29/570062129.db2.gz VGSLTLKICPXZFV-BVAGGSTKSA-N 2 2 468.686 3.692 50 0 JHAALP Cc1cccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@@H+]3CCCC[C@H]3C)C3CCCC3)CC2)c1 ZINC000245280881 570062130 /nfs/dbraw/zinc/06/21/30/570062130.db2.gz VGSLTLKICPXZFV-BVAGGSTKSA-N 2 2 468.686 3.692 50 0 JHAALP COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(O)c(C[NH+]3CC[C@H](c4ccccc4)C3)n1C)CC2 ZINC000253413632 570098336 /nfs/dbraw/zinc/09/83/36/570098336.db2.gz VGOSIXVUZHATTJ-QFIPXVFZSA-N 2 2 489.616 3.656 50 0 biogenic JHAALP COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(O)c(C[NH+]3CC[C@H](c4ccccc4)C3)n1C)CC2 ZINC000253413632 570098337 /nfs/dbraw/zinc/09/83/37/570098337.db2.gz VGOSIXVUZHATTJ-QFIPXVFZSA-N 2 2 489.616 3.656 50 0 biogenic JHAALP COc1cc2c(cc1OC)C[NH+](Cc1cc(=O)c(O)c(C[N@@H+]3CC[C@H](c4ccccc4)C3)n1C)CC2 ZINC000253413632 570098339 /nfs/dbraw/zinc/09/83/39/570098339.db2.gz VGOSIXVUZHATTJ-QFIPXVFZSA-N 2 2 489.616 3.656 50 0 biogenic JHAALP COc1cc2c(cc1OC)C[NH+](Cc1cc(=O)c(O)c(C[N@H+]3CC[C@H](c4ccccc4)C3)n1C)CC2 ZINC000253413632 570098341 /nfs/dbraw/zinc/09/83/41/570098341.db2.gz VGOSIXVUZHATTJ-QFIPXVFZSA-N 2 2 489.616 3.656 50 0 biogenic JHAALP CC(C)C[NH+](CCCNC(=O)C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)CC(C)C ZINC000020682557 195204457 /nfs/dbraw/zinc/20/44/57/195204457.db2.gz PUYSFMBJOVWLFM-XMMPIXPASA-N 2 2 453.631 3.524 50 0 JHAALP Cc1ccc(Cn2c(C[NH+]3CCC(C(=O)NCC[NH+]4CCOCC4)CC3)cc3ccccc32)cc1 ZINC000021116293 195278857 /nfs/dbraw/zinc/27/88/57/195278857.db2.gz IEIXIQAONOXCLD-UHFFFAOYSA-N 2 2 474.649 3.658 50 0 JHAALP CCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCC[NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 ZINC000096299569 130053224 /nfs/dbraw/zinc/05/32/24/130053224.db2.gz YRSDDZJPNXJACF-DEOSSOPVSA-N 2 2 485.028 3.563 50 0 JHAALP c1coc(C[NH+]2CCC(c3nnc(SCC[NH+]4CCOCC4)n3Cc3ccccc3)CC2)c1 ZINC000020255611 555743799 /nfs/dbraw/zinc/74/37/99/555743799.db2.gz ADYBONYWUCGLMS-UHFFFAOYSA-N 2 2 467.639 3.723 50 0 JHAALP O=C([C@@H]1CC12CC[NH+](Cc1cccc3c1OCO3)CC2)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000011870248 555846333 /nfs/dbraw/zinc/84/63/33/555846333.db2.gz GTEKXJAFMKPYDY-AAHGLTIQSA-N 2 2 473.617 3.875 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(F)c(F)c2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000012041660 555894026 /nfs/dbraw/zinc/89/40/26/555894026.db2.gz WHOBREUVHTWBQG-XUZZJYLKSA-N 2 2 487.591 3.939 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(F)c(F)c2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000012041660 555894029 /nfs/dbraw/zinc/89/40/29/555894029.db2.gz WHOBREUVHTWBQG-XUZZJYLKSA-N 2 2 487.591 3.939 50 0 JHAALP COc1ccccc1[C@H]1CCC[N@@H+]1C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000019217889 556334662 /nfs/dbraw/zinc/33/46/62/556334662.db2.gz GXWLXNFSEKPBKR-HHHXNRCGSA-N 2 2 492.664 3.563 50 0 JHAALP COc1ccccc1[C@H]1CCC[N@H+]1C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000019217889 556334663 /nfs/dbraw/zinc/33/46/63/556334663.db2.gz GXWLXNFSEKPBKR-HHHXNRCGSA-N 2 2 492.664 3.563 50 0 JHAALP CCNc1cc(N2CCC[C@@H](CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)nc[nH+]1 ZINC000065244949 569669844 /nfs/dbraw/zinc/66/98/44/569669844.db2.gz OPLSJQBPMIPDSF-QFIPXVFZSA-N 2 2 450.631 3.686 50 0 JHAALP CCNc1cc(N2CCC[C@@H](CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)[nH+]cn1 ZINC000065244949 569669845 /nfs/dbraw/zinc/66/98/45/569669845.db2.gz OPLSJQBPMIPDSF-QFIPXVFZSA-N 2 2 450.631 3.686 50 0 JHAALP CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(C(=O)NC(C)(C)C)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027904 569751052 /nfs/dbraw/zinc/75/10/52/569751052.db2.gz QNANRKDUCORGHA-QPPBQGQZSA-N 2 2 483.701 3.798 50 0 JHAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036256907 569758786 /nfs/dbraw/zinc/75/87/86/569758786.db2.gz BKIXRZUYWAJKFU-SQJMNOBHSA-N 2 2 472.649 3.523 50 0 JHAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036256907 569758787 /nfs/dbraw/zinc/75/87/87/569758787.db2.gz BKIXRZUYWAJKFU-SQJMNOBHSA-N 2 2 472.649 3.523 50 0 JHAALP Cc1cccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)c1 ZINC000036257027 569758805 /nfs/dbraw/zinc/75/88/05/569758805.db2.gz VGSLTLKICPXZFV-OZXSUGGESA-N 2 2 468.686 3.692 50 0 JHAALP Cc1cccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)c1 ZINC000036257027 569758806 /nfs/dbraw/zinc/75/88/06/569758806.db2.gz VGSLTLKICPXZFV-OZXSUGGESA-N 2 2 468.686 3.692 50 0 JHAALP O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c(O)c1C[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101412441 569797311 /nfs/dbraw/zinc/79/73/11/569797311.db2.gz NVNUSXZBLFZYDO-OAQYLSRUSA-N 2 2 463.553 3.796 50 0 JHAALP O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c(O)c1C[N@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101412441 569797312 /nfs/dbraw/zinc/79/73/12/569797312.db2.gz NVNUSXZBLFZYDO-OAQYLSRUSA-N 2 2 463.553 3.796 50 0 JHAALP C[C@@H](C(=O)Nc1ccc(OC(F)F)cc1)[N@@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000229741307 570041112 /nfs/dbraw/zinc/04/11/12/570041112.db2.gz ODMUHLLGFBKAMT-PMACEKPBSA-N 2 2 473.568 3.544 50 0 JHAALP C[C@@H](C(=O)Nc1ccc(OC(F)F)cc1)[N@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000229741307 570041113 /nfs/dbraw/zinc/04/11/13/570041113.db2.gz ODMUHLLGFBKAMT-PMACEKPBSA-N 2 2 473.568 3.544 50 0 JHAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000245328845 570066165 /nfs/dbraw/zinc/06/61/65/570066165.db2.gz QBDMXLHSCBAFKB-BWKNWUBXSA-N 2 2 472.649 3.523 50 0 JHAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000245328845 570066166 /nfs/dbraw/zinc/06/61/66/570066166.db2.gz QBDMXLHSCBAFKB-BWKNWUBXSA-N 2 2 472.649 3.523 50 0 JHAALP COC(=O)CC[C@@H]1C[N@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000247967190 570071827 /nfs/dbraw/zinc/07/18/27/570071827.db2.gz STCFINHHCXKXIR-ISKFKSNPSA-N 2 2 452.595 3.906 50 0 JHAALP COC(=O)CC[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000247967190 570071829 /nfs/dbraw/zinc/07/18/29/570071829.db2.gz STCFINHHCXKXIR-ISKFKSNPSA-N 2 2 452.595 3.906 50 0 JHAALP COC(=O)CC[C@@H]1C[NH+](Cc2ccccc2)CC[C@H]1[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000247967190 570071831 /nfs/dbraw/zinc/07/18/31/570071831.db2.gz STCFINHHCXKXIR-ISKFKSNPSA-N 2 2 452.595 3.906 50 0 JHAALP COC(=O)CC[C@@H]1C[NH+](Cc2ccccc2)CC[C@H]1[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000247967190 570071832 /nfs/dbraw/zinc/07/18/32/570071832.db2.gz STCFINHHCXKXIR-ISKFKSNPSA-N 2 2 452.595 3.906 50 0 JHAALP CC[N@H+](CCCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)c1cccc(C)c1 ZINC000033048225 521022870 /nfs/dbraw/zinc/02/28/70/521022870.db2.gz YLEMKJVXORGTSQ-UHFFFAOYSA-N 2 2 466.655 3.706 50 0 JHAALP CC[N@@H+](CCCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)c1cccc(C)c1 ZINC000033048225 521022878 /nfs/dbraw/zinc/02/28/78/521022878.db2.gz YLEMKJVXORGTSQ-UHFFFAOYSA-N 2 2 466.655 3.706 50 0 JHAALP O=C(c1ccccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022739972 526801644 /nfs/dbraw/zinc/80/16/44/526801644.db2.gz SVCDULBARKWMBJ-UHFFFAOYSA-N 2 2 482.628 3.603 50 0 JHAALP CC1(C)C[C@]1(C[NH2+]C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1)c1ccccc1 ZINC000011788525 555822958 /nfs/dbraw/zinc/82/29/58/555822958.db2.gz YKNGLKZVZJAFCC-PMERELPUSA-N 2 2 490.692 3.675 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2F)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000015069890 555869531 /nfs/dbraw/zinc/86/95/31/555869531.db2.gz DPLPCCYAJDUSKX-XUZZJYLKSA-N 2 2 457.565 3.931 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2F)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000015069890 555869533 /nfs/dbraw/zinc/86/95/33/555869533.db2.gz DPLPCCYAJDUSKX-XUZZJYLKSA-N 2 2 457.565 3.931 50 0 JHAALP O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023909066 556100627 /nfs/dbraw/zinc/10/06/27/556100627.db2.gz WXQOIKIGJRJHPE-UHFFFAOYSA-N 2 2 478.618 3.549 50 0 JHAALP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc4c(c2)OCCO4)CCO3)C1 ZINC000055281773 569591527 /nfs/dbraw/zinc/59/15/27/569591527.db2.gz LUOGLAAMXIHFBW-DEOSSOPVSA-N 2 2 493.648 3.933 50 0 JHAALP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc4c(c2)OCCO4)CCO3)C1 ZINC000055281773 569591528 /nfs/dbraw/zinc/59/15/28/569591528.db2.gz LUOGLAAMXIHFBW-DEOSSOPVSA-N 2 2 493.648 3.933 50 0 JHAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc4c(c2)OCCO4)CCO3)C1 ZINC000055281773 569591529 /nfs/dbraw/zinc/59/15/29/569591529.db2.gz LUOGLAAMXIHFBW-DEOSSOPVSA-N 2 2 493.648 3.933 50 0 JHAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc4c(c2)OCCO4)CCO3)C1 ZINC000055281773 569591530 /nfs/dbraw/zinc/59/15/30/569591530.db2.gz LUOGLAAMXIHFBW-DEOSSOPVSA-N 2 2 493.648 3.933 50 0 JHAALP COc1ccc(C[N@@H+]2CCc3nc(N4CC[NH+](C)CC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000034755508 569655925 /nfs/dbraw/zinc/65/59/25/569655925.db2.gz UPDULAHRPQAAHA-UHFFFAOYSA-N 2 2 463.557 3.727 50 0 JHAALP COc1ccc(C[N@H+]2CCc3nc(N4CC[NH+](C)CC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000034755508 569655926 /nfs/dbraw/zinc/65/59/26/569655926.db2.gz UPDULAHRPQAAHA-UHFFFAOYSA-N 2 2 463.557 3.727 50 0 JHAALP COCCn1c2ccccc2[nH+]c1N1CCC(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000034906730 569670989 /nfs/dbraw/zinc/67/09/89/569670989.db2.gz RLZBELQEJFJNQK-UHFFFAOYSA-N 2 2 475.637 3.680 50 0 JHAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@H](O)COc3ccccc3)CC2)c1Cc1ccc(C)cc1 ZINC000036340610 569763936 /nfs/dbraw/zinc/76/39/36/569763936.db2.gz LGNUVNDAHGNUCA-DEOSSOPVSA-N 2 2 460.622 3.809 50 0 JHAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000245325620 570064254 /nfs/dbraw/zinc/06/42/54/570064254.db2.gz BKIXRZUYWAJKFU-BWKNWUBXSA-N 2 2 472.649 3.523 50 0 JHAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000245325620 570064255 /nfs/dbraw/zinc/06/42/55/570064255.db2.gz BKIXRZUYWAJKFU-BWKNWUBXSA-N 2 2 472.649 3.523 50 0 JHAALP CCCCCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCC(CC[NH+]4CCOCC4)CC3)C2=O)cc1 ZINC000009933882 195026027 /nfs/dbraw/zinc/02/60/27/195026027.db2.gz MSILTAHCWQROOS-RUZDIDTESA-N 2 2 471.642 3.712 50 0 JHAALP CC1CC[NH+](Cc2nc3sc4c(c3c(NC[C@@H]([C@H]3CCOC3)[NH+]3CCOCC3)n2)CCC4)CC1 ZINC000012864339 195160855 /nfs/dbraw/zinc/16/08/55/195160855.db2.gz JETZIUDLKNRJKB-FPOVZHCZSA-N 2 2 485.698 3.561 50 0 JHAALP CCc1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(=O)cc(C)n1C[C@@H]1CCC[N@H+]1CC ZINC000014980899 523687150 /nfs/dbraw/zinc/68/71/50/523687150.db2.gz ANZZDVXGJIWBDQ-DVOKUDDGSA-N 2 2 476.665 3.675 50 0 JHAALP CCc1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(=O)cc(C)n1C[C@@H]1CCC[N@@H+]1CC ZINC000014980899 523687155 /nfs/dbraw/zinc/68/71/55/523687155.db2.gz ANZZDVXGJIWBDQ-DVOKUDDGSA-N 2 2 476.665 3.675 50 0 JHAALP Cc1ccc2[nH]c(N3CCC(C(=O)NCC[NH+]4CCN(c5cccc(C)c5C)CC4)CC3)[nH+]c2c1 ZINC000033070874 526252750 /nfs/dbraw/zinc/25/27/50/526252750.db2.gz SKZBZDYOKZFJRY-UHFFFAOYSA-N 2 2 474.653 3.643 50 0 JHAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)cc12 ZINC000009597571 555414723 /nfs/dbraw/zinc/41/47/23/555414723.db2.gz PPJLGRPBBLPMAW-SFTDATJTSA-N 2 2 495.668 3.583 50 0 JHAALP O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000022926367 555977794 /nfs/dbraw/zinc/97/77/94/555977794.db2.gz NUIHSCKLLVVZBM-UHFFFAOYSA-N 2 2 498.671 3.542 50 0 JHAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)[C@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015774005 555992451 /nfs/dbraw/zinc/99/24/51/555992451.db2.gz XHFLLAVWZWDCFR-HHHXNRCGSA-N 2 2 474.649 3.715 50 0 JHAALP CCNc1cc(N2CCC[C@H](CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)nc[nH+]1 ZINC000065244948 569669869 /nfs/dbraw/zinc/66/98/69/569669869.db2.gz OPLSJQBPMIPDSF-JOCHJYFZSA-N 2 2 450.631 3.686 50 0 JHAALP CCNc1cc(N2CCC[C@H](CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)[nH+]cn1 ZINC000065244948 569669870 /nfs/dbraw/zinc/66/98/70/569669870.db2.gz OPLSJQBPMIPDSF-JOCHJYFZSA-N 2 2 450.631 3.686 50 0 JHAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1ccn2c(c1)nnc2-c1ccc(F)cc1 ZINC000065296324 569670344 /nfs/dbraw/zinc/67/03/44/569670344.db2.gz KPVOJLFOSFAGSL-UHFFFAOYSA-N 2 2 464.589 3.606 50 0 JHAALP Cc1ccccc1OC[C@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(F)c2)CC1 ZINC000036340174 569763722 /nfs/dbraw/zinc/76/37/22/569763722.db2.gz BXKYTBJWQKZVTD-XMMPIXPASA-N 2 2 464.585 3.694 50 0 JHAALP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+]CC[N@@H+]4CC[C@@H](c5ccccc5)C4)CC3)cc2)CC1 ZINC000299779352 570176303 /nfs/dbraw/zinc/17/63/03/570176303.db2.gz TYPCIBZBPABGIZ-HHHXNRCGSA-N 3 2 489.708 3.512 50 0 JHAALP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+]CC[N@H+]4CC[C@@H](c5ccccc5)C4)CC3)cc2)CC1 ZINC000299779352 570176305 /nfs/dbraw/zinc/17/63/05/570176305.db2.gz TYPCIBZBPABGIZ-HHHXNRCGSA-N 3 2 489.708 3.512 50 0 JHAALP CC(C)C[NH+](CCCNC(=O)C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)CC(C)C ZINC000020682549 195204287 /nfs/dbraw/zinc/20/42/87/195204287.db2.gz PUYSFMBJOVWLFM-DEOSSOPVSA-N 2 2 453.631 3.524 50 0 JHAALP CC[NH+]1CCN(C(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(Cl)cc5)CC4)c3c2)CC1 ZINC000065002144 521670696 /nfs/dbraw/zinc/67/06/96/521670696.db2.gz MRVJOBGOULTZQA-UHFFFAOYSA-N 2 2 464.013 3.993 50 0 JHAALP Cc1cc2c(ccnc2N2CCC[C@H](C(=O)NCC[NH+]3CCC([NH+]4CCCCC4)CC3)C2)s1 ZINC000033174093 525621029 /nfs/dbraw/zinc/62/10/29/525621029.db2.gz JBIWVDJSBBCJES-NRFANRHFSA-N 2 2 469.699 3.888 50 0 JHAALP Cc1c(Nc2ccc(C[NH2+]C[C@H]3C[N@H+](CC(C)C)CCO3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000013113298 556317426 /nfs/dbraw/zinc/31/74/26/556317426.db2.gz CXXLRUMAEPMQLV-VWLOTQADSA-N 2 2 463.626 3.674 50 0 JHAALP Cc1c(Nc2ccc(C[NH2+]C[C@H]3C[N@@H+](CC(C)C)CCO3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000013113298 556317428 /nfs/dbraw/zinc/31/74/28/556317428.db2.gz CXXLRUMAEPMQLV-VWLOTQADSA-N 2 2 463.626 3.674 50 0 JHAALP COc1cccc(C[N@@H+]2CCc3nc(N4CC[NH+](C)CC4)nc(Oc4ccc(F)cc4)c3C2)c1 ZINC000034755779 569656059 /nfs/dbraw/zinc/65/60/59/569656059.db2.gz IWSNMFOGHWYLKL-UHFFFAOYSA-N 2 2 463.557 3.727 50 0 JHAALP COc1cccc(C[N@H+]2CCc3nc(N4CC[NH+](C)CC4)nc(Oc4ccc(F)cc4)c3C2)c1 ZINC000034755779 569656060 /nfs/dbraw/zinc/65/60/60/569656060.db2.gz IWSNMFOGHWYLKL-UHFFFAOYSA-N 2 2 463.557 3.727 50 0 JHAALP CCc1[nH+]c(C)nc(N2CC[NH+](C[C@@H](O)COc3ccccc3)CC2)c1Cc1ccc(C)cc1 ZINC000036340612 569763972 /nfs/dbraw/zinc/76/39/72/569763972.db2.gz LGNUVNDAHGNUCA-XMMPIXPASA-N 2 2 460.622 3.809 50 0 JHAALP Cn1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2[nH+]c1CC[NH+]1CCN(c2ccccc2)CC1 ZINC000038701897 569806199 /nfs/dbraw/zinc/80/61/99/569806199.db2.gz RQWODQHSTOYPAH-UHFFFAOYSA-N 2 2 493.608 3.878 50 0 JHAALP Cc1ccc2[nH]c(N3CCC[C@@H](C(=O)NCCC[NH+]4CCN(c5ccc(F)cc5)CC4)C3)[nH+]c2c1 ZINC000033072142 526252538 /nfs/dbraw/zinc/25/25/38/526252538.db2.gz DEPDPSDPFDQPPW-OAQYLSRUSA-N 2 2 478.616 3.555 50 0 JHAALP Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[NH+]3CCOCC3)cc12 ZINC000020138613 555662008 /nfs/dbraw/zinc/66/20/08/555662008.db2.gz KWANIVQBIARZKT-SFTDATJTSA-N 2 2 495.668 3.583 50 0 JHAALP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)N3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000020153753 555673149 /nfs/dbraw/zinc/67/31/49/555673149.db2.gz PYWWPPWHMXQZSQ-UHFFFAOYSA-N 2 2 474.678 3.810 50 0 JHAALP C[C@@H](c1ccccc1)[NH+]1CCN(C(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)CC1 ZINC000025064727 556178069 /nfs/dbraw/zinc/17/80/69/556178069.db2.gz DCMQJRSNPYJYIQ-QFIPXVFZSA-N 2 2 490.677 3.861 50 0 JHAALP O=c1occ(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c(O)c1C[N@@H+]1CCc2ccccc2C1 ZINC000101374056 569794887 /nfs/dbraw/zinc/79/48/87/569794887.db2.gz MMDKFFURERPZPV-UHFFFAOYSA-N 2 2 465.981 3.879 50 0 JHAALP O=c1occ(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c(O)c1C[N@H+]1CCc2ccccc2C1 ZINC000101374056 569794889 /nfs/dbraw/zinc/79/48/89/569794889.db2.gz MMDKFFURERPZPV-UHFFFAOYSA-N 2 2 465.981 3.879 50 0 JHAALP COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(O)c(C[NH+]3CC[C@@H](c4ccccc4)C3)n1C)CC2 ZINC000253413630 570098383 /nfs/dbraw/zinc/09/83/83/570098383.db2.gz VGOSIXVUZHATTJ-JOCHJYFZSA-N 2 2 489.616 3.656 50 0 biogenic JHAALP COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(O)c(C[NH+]3CC[C@@H](c4ccccc4)C3)n1C)CC2 ZINC000253413630 570098385 /nfs/dbraw/zinc/09/83/85/570098385.db2.gz VGOSIXVUZHATTJ-JOCHJYFZSA-N 2 2 489.616 3.656 50 0 biogenic JHAALP COc1cc2c(cc1OC)C[NH+](Cc1cc(=O)c(O)c(C[N@@H+]3CC[C@@H](c4ccccc4)C3)n1C)CC2 ZINC000253413630 570098387 /nfs/dbraw/zinc/09/83/87/570098387.db2.gz VGOSIXVUZHATTJ-JOCHJYFZSA-N 2 2 489.616 3.656 50 0 biogenic JHAALP COc1cc2c(cc1OC)C[NH+](Cc1cc(=O)c(O)c(C[N@H+]3CC[C@@H](c4ccccc4)C3)n1C)CC2 ZINC000253413630 570098389 /nfs/dbraw/zinc/09/83/89/570098389.db2.gz VGOSIXVUZHATTJ-JOCHJYFZSA-N 2 2 489.616 3.656 50 0 biogenic JHAALP COc1ccc([C@H]2CCCCC[N@@H+]2CC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000012751046 195105878 /nfs/dbraw/zinc/10/58/78/195105878.db2.gz XNOMHQOLECYNMB-AREMUKBSSA-N 2 2 451.611 3.761 50 0 JHAALP COc1ccc([C@H]2CCCCC[N@H+]2CC(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000012751046 195105881 /nfs/dbraw/zinc/10/58/81/195105881.db2.gz XNOMHQOLECYNMB-AREMUKBSSA-N 2 2 451.611 3.761 50 0 JHAALP CC[NH+](CC)CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000036256321 520679180 /nfs/dbraw/zinc/67/91/80/520679180.db2.gz YSXJIBMNAZEZPN-JOCHJYFZSA-N 2 2 483.484 3.768 50 0 JHAALP c1cc(C[NH+]2CCN(c3ccccn3)CC2)n(-c2nnc(N3CC[NH+](C4CCCCC4)CC3)s2)c1 ZINC000015728180 555967879 /nfs/dbraw/zinc/96/78/79/555967879.db2.gz HZPQKORRTQAWOT-UHFFFAOYSA-N 2 2 492.697 3.501 50 0 JHAALP O=C(C[N@@H+]1CCC[C@H](c2nnc3n2CCCCC3)C1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000032894958 556525089 /nfs/dbraw/zinc/52/50/89/556525089.db2.gz JSRVJCULIDCCHL-VWLOTQADSA-N 2 2 486.664 3.682 50 0 JHAALP O=C(C[N@H+]1CCC[C@H](c2nnc3n2CCCCC3)C1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000032894958 556525091 /nfs/dbraw/zinc/52/50/91/556525091.db2.gz JSRVJCULIDCCHL-VWLOTQADSA-N 2 2 486.664 3.682 50 0 JHAALP COC(=O)Cn1c2cc(Cl)ccc2cc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)c1=O ZINC000064167064 569616335 /nfs/dbraw/zinc/61/63/35/569616335.db2.gz HUXOUNCZGCMDKL-UHFFFAOYSA-N 2 2 453.970 3.582 50 0 JHAALP CC[NH+]1CCN(c2c(C[N@H+](CCOC)Cc3ccoc3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836438 569665548 /nfs/dbraw/zinc/66/55/48/569665548.db2.gz BGIRKVSNNVKQSQ-UHFFFAOYSA-N 2 2 455.578 3.703 50 0 JHAALP CC[NH+]1CCN(c2c(C[N@@H+](CCOC)Cc3ccoc3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836438 569665549 /nfs/dbraw/zinc/66/55/49/569665549.db2.gz BGIRKVSNNVKQSQ-UHFFFAOYSA-N 2 2 455.578 3.703 50 0 JHAALP CC[C@@H](C)[C@H]1[NH2+]C2(CCN(C(=O)NC(C)(C)C)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027902 569751177 /nfs/dbraw/zinc/75/11/77/569751177.db2.gz QNANRKDUCORGHA-ZJSXRUAMSA-N 2 2 483.701 3.798 50 0 JHAALP O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000101411032 569797115 /nfs/dbraw/zinc/79/71/15/569797115.db2.gz PDPQMJWSFGNCBX-UHFFFAOYSA-N 2 2 465.981 3.879 50 0 JHAALP O=c1occ(C[N@H+]2CCc3ccccc3C2)c(O)c1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000101411032 569797116 /nfs/dbraw/zinc/79/71/16/569797116.db2.gz PDPQMJWSFGNCBX-UHFFFAOYSA-N 2 2 465.981 3.879 50 0 JHAALP COc1ccccc1[C@H]1C[N@H+](CCNC(=O)[C@@H](c2cccnc2)[NH+]2CCCC2)Cc2ccccc2O1 ZINC000039413208 569809761 /nfs/dbraw/zinc/80/97/61/569809761.db2.gz SLJCRELKIUPRBY-VSGBNLITSA-N 2 2 486.616 3.979 50 0 JHAALP COc1ccccc1[C@H]1C[N@@H+](CCNC(=O)[C@@H](c2cccnc2)[NH+]2CCCC2)Cc2ccccc2O1 ZINC000039413208 569809763 /nfs/dbraw/zinc/80/97/63/569809763.db2.gz SLJCRELKIUPRBY-VSGBNLITSA-N 2 2 486.616 3.979 50 0 JHAALP FC(F)(F)c1ccc(N2CC[NH+](C3CC[NH+](C[C@@H]4COc5ccccc5O4)CC3)CC2)nc1 ZINC000240122684 570052968 /nfs/dbraw/zinc/05/29/68/570052968.db2.gz WGXHLKRHMPJGAM-HXUWFJFHSA-N 2 2 462.516 3.527 50 0 JHAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cc12 ZINC000009597572 194796492 /nfs/dbraw/zinc/79/64/92/194796492.db2.gz PPJLGRPBBLPMAW-NHCUHLMSSA-N 2 2 495.668 3.583 50 0 JHAALP Cc1cc2n(n1)CCCN2Cc1ccc(C(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000020995964 195264668 /nfs/dbraw/zinc/26/46/68/195264668.db2.gz NIBDKMTZHDHOQR-UHFFFAOYSA-N 2 2 478.685 3.672 50 0 JHAALP Cc1cccc(N2CC[N@@H+](CCCNC(=O)C3CCN(c4[nH]c5ccccc5[nH+]4)CC3)C[C@H]2C)c1 ZINC000033071063 524556669 /nfs/dbraw/zinc/55/66/69/524556669.db2.gz ZKUZPNSGTVECBC-JOCHJYFZSA-N 2 2 474.653 3.805 50 0 JHAALP Cc1cccc(N2CC[N@H+](CCCNC(=O)C3CCN(c4[nH]c5ccccc5[nH+]4)CC3)C[C@H]2C)c1 ZINC000033071063 524556674 /nfs/dbraw/zinc/55/66/74/524556674.db2.gz ZKUZPNSGTVECBC-JOCHJYFZSA-N 2 2 474.653 3.805 50 0 JHAALP Cc1ccccc1[S@@](=O)Cc1ccc(C(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)o1 ZINC000020514661 525451724 /nfs/dbraw/zinc/45/17/24/525451724.db2.gz UWMXUKIFWBYJDE-MGBGTMOVSA-N 2 2 471.667 3.966 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000008856864 554752973 /nfs/dbraw/zinc/75/29/73/554752973.db2.gz STCFINHHCXKXIR-LADGPHEKSA-N 2 2 452.595 3.906 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000008856864 554752974 /nfs/dbraw/zinc/75/29/74/554752974.db2.gz STCFINHHCXKXIR-LADGPHEKSA-N 2 2 452.595 3.906 50 0 JHAALP COC(=O)CC[C@H]1C[NH+](Cc2ccccc2)CC[C@H]1[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000008856864 554752977 /nfs/dbraw/zinc/75/29/77/554752977.db2.gz STCFINHHCXKXIR-LADGPHEKSA-N 2 2 452.595 3.906 50 0 JHAALP COC(=O)CC[C@H]1C[NH+](Cc2ccccc2)CC[C@H]1[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000008856864 554752979 /nfs/dbraw/zinc/75/29/79/554752979.db2.gz STCFINHHCXKXIR-LADGPHEKSA-N 2 2 452.595 3.906 50 0 JHAALP O=C(C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000008939578 554831542 /nfs/dbraw/zinc/83/15/42/554831542.db2.gz SOSJKQYLXVWPGN-FQEVSTJZSA-N 2 2 450.608 3.947 50 0 JHAALP O=C(C[N@H+]1CCC[C@H](c2nc3ccccc3s2)C1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000008939578 554831545 /nfs/dbraw/zinc/83/15/45/554831545.db2.gz SOSJKQYLXVWPGN-FQEVSTJZSA-N 2 2 450.608 3.947 50 0 JHAALP Cc1ccccc1[C@@H]1CC[N@H+](CC[NH2+]C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)C1 ZINC000020351082 555779985 /nfs/dbraw/zinc/77/99/85/555779985.db2.gz UXAFMOXRLDNXTD-RUZDIDTESA-N 2 2 476.665 3.515 50 0 JHAALP Cc1ccccc1[C@@H]1CC[N@@H+](CC[NH2+]C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)C1 ZINC000020351082 555779986 /nfs/dbraw/zinc/77/99/86/555779986.db2.gz UXAFMOXRLDNXTD-RUZDIDTESA-N 2 2 476.665 3.515 50 0 JHAALP C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)C[NH+]2Cc2ccc(F)cc2F)CC1 ZINC000011784920 555817029 /nfs/dbraw/zinc/81/70/29/555817029.db2.gz YERXNTQZGLNLBK-XXBNENTESA-N 2 2 485.604 3.740 50 0 JHAALP C[N@H+]1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)C[NH+]2Cc2ccc(F)cc2F)CC1 ZINC000011784920 555817031 /nfs/dbraw/zinc/81/70/31/555817031.db2.gz YERXNTQZGLNLBK-XXBNENTESA-N 2 2 485.604 3.740 50 0 JHAALP C[NH+]1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)C[N@@H+]2Cc2ccc(F)cc2F)CC1 ZINC000011784920 555817035 /nfs/dbraw/zinc/81/70/35/555817035.db2.gz YERXNTQZGLNLBK-XXBNENTESA-N 2 2 485.604 3.740 50 0 JHAALP C[NH+]1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)C[N@H+]2Cc2ccc(F)cc2F)CC1 ZINC000011784920 555817038 /nfs/dbraw/zinc/81/70/38/555817038.db2.gz YERXNTQZGLNLBK-XXBNENTESA-N 2 2 485.604 3.740 50 0 JHAALP C[C@@H]([NH2+][C@H](C)c1ccc(-n2cc[nH+]c2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012532438 556002656 /nfs/dbraw/zinc/00/26/56/556002656.db2.gz YLAWPHFNAPVCBL-WOJBJXKFSA-N 2 2 481.622 3.725 50 0 JHAALP FC(F)(F)c1cccc(N2CC[NH+](C3CC[NH+](C[C@@H]4COc5ccccc5O4)CC3)CC2)n1 ZINC000252507502 570082499 /nfs/dbraw/zinc/08/24/99/570082499.db2.gz WNICWYUEYMGGNN-LJQANCHMSA-N 2 2 462.516 3.527 50 0 JHAALP CC[NH+](CC)CCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158892 195285724 /nfs/dbraw/zinc/28/57/24/195285724.db2.gz SWRAEYHYQWAZHQ-UHFFFAOYSA-N 2 2 451.590 3.898 50 0 JHAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036256790 524104762 /nfs/dbraw/zinc/10/47/62/524104762.db2.gz REFUMEYOVRLNOT-PXDATVDWSA-N 2 2 472.649 3.523 50 0 JHAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036256790 524104770 /nfs/dbraw/zinc/10/47/70/524104770.db2.gz REFUMEYOVRLNOT-PXDATVDWSA-N 2 2 472.649 3.523 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3ccc(F)c(F)c3)C2)cc1 ZINC000014880266 525109787 /nfs/dbraw/zinc/10/97/87/525109787.db2.gz HXLLLPDVPDMIAI-QPPBQGQZSA-N 2 2 475.605 3.873 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3ccc(F)c(F)c3)C2)cc1 ZINC000014880266 525109793 /nfs/dbraw/zinc/10/97/93/525109793.db2.gz HXLLLPDVPDMIAI-QPPBQGQZSA-N 2 2 475.605 3.873 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3ccc(F)c(F)c3)C2)cc1 ZINC000014880266 525109799 /nfs/dbraw/zinc/10/97/99/525109799.db2.gz HXLLLPDVPDMIAI-QPPBQGQZSA-N 2 2 475.605 3.873 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3ccc(F)c(F)c3)C2)cc1 ZINC000014880266 525109806 /nfs/dbraw/zinc/10/98/06/525109806.db2.gz HXLLLPDVPDMIAI-QPPBQGQZSA-N 2 2 475.605 3.873 50 0 JHAALP O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)C1CCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000033071003 527667208 /nfs/dbraw/zinc/66/72/08/527667208.db2.gz YGABGJNGQIJMFW-UHFFFAOYSA-N 2 2 481.044 3.761 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3ccc(F)cc3F)C2)cc1 ZINC000015067774 555867886 /nfs/dbraw/zinc/86/78/86/555867886.db2.gz RHSVKNHUFDJSLU-VWNXMTODSA-N 2 2 475.605 3.873 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3ccc(F)cc3F)C2)cc1 ZINC000015067774 555867888 /nfs/dbraw/zinc/86/78/88/555867888.db2.gz RHSVKNHUFDJSLU-VWNXMTODSA-N 2 2 475.605 3.873 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3ccc(F)cc3F)C2)cc1 ZINC000015067774 555867891 /nfs/dbraw/zinc/86/78/91/555867891.db2.gz RHSVKNHUFDJSLU-VWNXMTODSA-N 2 2 475.605 3.873 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3ccc(F)cc3F)C2)cc1 ZINC000015067774 555867894 /nfs/dbraw/zinc/86/78/94/555867894.db2.gz RHSVKNHUFDJSLU-VWNXMTODSA-N 2 2 475.605 3.873 50 0 JHAALP O=C(C1CC[NH+](Cc2ccc(Cl)cc2)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015987953 556101584 /nfs/dbraw/zinc/10/15/84/556101584.db2.gz AKJVVCBTTDLKDO-UHFFFAOYSA-N 2 2 455.986 3.625 50 0 JHAALP Cc1[nH+]cn(-c2cc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)[nH+]c(C)n2)c1C ZINC000072437569 569704272 /nfs/dbraw/zinc/70/42/72/569704272.db2.gz KYXGASZSYCPJJK-UHFFFAOYSA-N 2 2 459.476 3.960 50 0 JHAALP CC[C@H](C)[C@H]1[NH2+]C2(CCN(C(=O)NC(C)(C)C)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027903 569751043 /nfs/dbraw/zinc/75/10/43/569751043.db2.gz QNANRKDUCORGHA-XUZZJYLKSA-N 2 2 483.701 3.798 50 0 JHAALP COC(=O)CC[C@@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000101237062 569787756 /nfs/dbraw/zinc/78/77/56/569787756.db2.gz OIJYVUARTLZTEQ-RPWUZVMVSA-N 2 2 451.611 3.661 50 0 JHAALP COC(=O)CC[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000101237062 569787757 /nfs/dbraw/zinc/78/77/57/569787757.db2.gz OIJYVUARTLZTEQ-RPWUZVMVSA-N 2 2 451.611 3.661 50 0 JHAALP O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000101373083 569794757 /nfs/dbraw/zinc/79/47/57/569794757.db2.gz GLANRAKTMQSFTI-UHFFFAOYSA-N 2 2 465.981 3.879 50 0 JHAALP O=c1occ(C[N@H+]2CCc3ccccc3C2)c(O)c1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000101373083 569794759 /nfs/dbraw/zinc/79/47/59/569794759.db2.gz GLANRAKTMQSFTI-UHFFFAOYSA-N 2 2 465.981 3.879 50 0 JHAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1 ZINC000105004999 569849943 /nfs/dbraw/zinc/84/99/43/569849943.db2.gz VHQBMUYRVVWCNV-DHLKQENFSA-N 2 2 469.674 3.776 50 0 JHAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1 ZINC000105004999 569849944 /nfs/dbraw/zinc/84/99/44/569849944.db2.gz VHQBMUYRVVWCNV-DHLKQENFSA-N 2 2 469.674 3.776 50 0 JHAALP CCc1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(=O)cc(C)n1C[C@H]1CCC[N@H+]1CC ZINC000014980897 523686368 /nfs/dbraw/zinc/68/63/68/523686368.db2.gz ANZZDVXGJIWBDQ-RDSFPOOSSA-N 2 2 476.665 3.675 50 0 JHAALP CCc1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(=O)cc(C)n1C[C@H]1CCC[N@@H+]1CC ZINC000014980897 523686382 /nfs/dbraw/zinc/68/63/82/523686382.db2.gz ANZZDVXGJIWBDQ-RDSFPOOSSA-N 2 2 476.665 3.675 50 0 JHAALP O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)[C@H]1CCCN(c2[nH]c3ccccc3[nH+]2)C1 ZINC000033071782 527667318 /nfs/dbraw/zinc/66/73/18/527667318.db2.gz VCBCTSHJIRCZKI-FQEVSTJZSA-N 2 2 481.044 3.761 50 0 JHAALP O=C(C[N@@H+]1CCC[C@@H](c2nc3ccccc3s2)C1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000008939570 554831478 /nfs/dbraw/zinc/83/14/78/554831478.db2.gz SOSJKQYLXVWPGN-HXUWFJFHSA-N 2 2 450.608 3.947 50 0 JHAALP O=C(C[N@H+]1CCC[C@@H](c2nc3ccccc3s2)C1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000008939570 554831480 /nfs/dbraw/zinc/83/14/80/554831480.db2.gz SOSJKQYLXVWPGN-HXUWFJFHSA-N 2 2 450.608 3.947 50 0 JHAALP CC[NH+](CC)CCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCC(C)CC3)cc(C)c2c1 ZINC000009598035 555415784 /nfs/dbraw/zinc/41/57/84/555415784.db2.gz LQBVGCZKDCXSMS-UHFFFAOYSA-N 2 2 453.631 3.956 50 0 JHAALP COc1cc(OC)c(OC)cc1C[NH+]1CCC2(C[C@H]2C(=O)N2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000012157997 555929412 /nfs/dbraw/zinc/92/94/12/555929412.db2.gz BOWPTJDOBLRRSE-DEOSSOPVSA-N 2 2 493.648 3.659 50 0 JHAALP C[C@@H]([NH2+][C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012532440 556002586 /nfs/dbraw/zinc/00/25/86/556002586.db2.gz YLAWPHFNAPVCBL-UXHICEINSA-N 2 2 481.622 3.725 50 0 JHAALP Cc1sc2nc(C[NH+]3CCC(C)CC3)nc(N3CCC[N@@H+](CC(=O)NC(C)C)CC3)c2c1C ZINC000013013158 556204538 /nfs/dbraw/zinc/20/45/38/556204538.db2.gz CIGIWZFUAZZZQL-UHFFFAOYSA-N 2 2 472.703 3.577 50 0 JHAALP Cc1sc2nc(C[NH+]3CCC(C)CC3)nc(N3CCC[N@H+](CC(=O)NC(C)C)CC3)c2c1C ZINC000013013158 556204542 /nfs/dbraw/zinc/20/45/42/556204542.db2.gz CIGIWZFUAZZZQL-UHFFFAOYSA-N 2 2 472.703 3.577 50 0 JHAALP COc1ccccc1[C@@H]1CCC[N@@H+]1C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000019217883 556334537 /nfs/dbraw/zinc/33/45/37/556334537.db2.gz GXWLXNFSEKPBKR-MHZLTWQESA-N 2 2 492.664 3.563 50 0 JHAALP COc1ccccc1[C@@H]1CCC[N@H+]1C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000019217883 556334542 /nfs/dbraw/zinc/33/45/42/556334542.db2.gz GXWLXNFSEKPBKR-MHZLTWQESA-N 2 2 492.664 3.563 50 0 JHAALP O=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000032995319 569610224 /nfs/dbraw/zinc/61/02/24/569610224.db2.gz AFPNLORNMSLFBT-UHFFFAOYSA-N 2 2 498.697 3.570 50 0 JHAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)[nH+]1 ZINC000067622436 569688914 /nfs/dbraw/zinc/68/89/14/569688914.db2.gz SKGQOAQBQHUXSF-UHFFFAOYSA-N 2 2 497.953 3.563 50 0 JHAALP CC[NH+](CC)CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000036256324 520680124 /nfs/dbraw/zinc/68/01/24/520680124.db2.gz YSXJIBMNAZEZPN-QFIPXVFZSA-N 2 2 483.484 3.768 50 0 JHAALP Cc1ccc2[nH]c(N3CCC(C(=O)NCC[NH+]4CCN(c5cccc(Cl)c5)CC4)CC3)[nH+]c2c1 ZINC000033070855 526252213 /nfs/dbraw/zinc/25/22/13/526252213.db2.gz GWIAIAZBYBTQGA-UHFFFAOYSA-N 2 2 481.044 3.680 50 0 JHAALP O=C([C@@H]1CCCO1)N1CC[NH+](CCOc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000014972551 526473568 /nfs/dbraw/zinc/47/35/68/526473568.db2.gz GECMCXYDCFREGQ-LJAQVGFWSA-N 2 2 491.676 3.843 50 0 JHAALP O=C(c1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019805518 526664083 /nfs/dbraw/zinc/66/40/83/526664083.db2.gz MTBNWZHFPYYGOM-UHFFFAOYSA-N 2 2 482.628 3.603 50 0 JHAALP O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)[C@@H]1CCCN(c2[nH]c3ccc(Cl)cc3[nH+]2)C1 ZINC000033071564 527667955 /nfs/dbraw/zinc/66/79/55/527667955.db2.gz KSRNEUAXTCJCPN-HXUWFJFHSA-N 2 2 481.044 3.761 50 0 JHAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cc12 ZINC000009597570 555414728 /nfs/dbraw/zinc/41/47/28/555414728.db2.gz PPJLGRPBBLPMAW-OYRHEFFESA-N 2 2 495.668 3.583 50 0 JHAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[N@@H+]3C[C@H](C)C[C@H](C)C3)cc12 ZINC000009597570 555414729 /nfs/dbraw/zinc/41/47/29/555414729.db2.gz PPJLGRPBBLPMAW-OYRHEFFESA-N 2 2 495.668 3.583 50 0 JHAALP Cc1sc2nc(C[NH+]3CCCC3)nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2c1C ZINC000014123944 555695632 /nfs/dbraw/zinc/69/56/32/555695632.db2.gz QBCFYFYAOKUPQJ-UHFFFAOYSA-N 2 2 465.623 3.955 50 0 JHAALP COc1cc2[nH+]c(N(C)C)c(CN(CC[NH+](C)C)C(=O)CC3CCCC3)cc2c(OC)c1OC ZINC000015000847 555845475 /nfs/dbraw/zinc/84/54/75/555845475.db2.gz RCPSRKJUZPHKBQ-UHFFFAOYSA-N 2 2 472.630 3.797 50 0 JHAALP CC(=O)Nc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CC[NH+](Cc4cccs4)CC3)CC2)cc1 ZINC000012097706 555905102 /nfs/dbraw/zinc/90/51/02/555905102.db2.gz LITZGCMZASUJEZ-DEOSSOPVSA-N 2 2 466.651 3.653 50 0 JHAALP COc1ccccc1[C@@H]1C[N@H+](CCNC(=O)[C@H](c2cccnc2)[NH+]2CCCC2)Cc2ccccc2O1 ZINC000012134556 555912648 /nfs/dbraw/zinc/91/26/48/555912648.db2.gz SLJCRELKIUPRBY-NSOVKSMOSA-N 2 2 486.616 3.979 50 0 JHAALP COc1ccccc1[C@@H]1C[N@@H+](CCNC(=O)[C@H](c2cccnc2)[NH+]2CCCC2)Cc2ccccc2O1 ZINC000012134556 555912651 /nfs/dbraw/zinc/91/26/51/555912651.db2.gz SLJCRELKIUPRBY-NSOVKSMOSA-N 2 2 486.616 3.979 50 0 JHAALP C[NH+](C)[C@@H](CNC(=O)c1ccc(C(=O)NC[C@H](c2ccsc2)[NH+](C)C)cc1)c1ccsc1 ZINC000025332197 556209539 /nfs/dbraw/zinc/20/95/39/556209539.db2.gz QGKZLYLFFUSTCW-SZPZYZBQSA-N 2 2 470.664 3.875 50 0 JHAALP Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)CC2)c(C)c1C ZINC000033024427 569619884 /nfs/dbraw/zinc/61/98/84/569619884.db2.gz JGLBMRZEPNWIQB-UHFFFAOYSA-N 2 2 485.717 3.639 50 0 JHAALP CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cc[nH+]c5cc(Cl)ccc54)CC3)C2=O)cc1 ZINC000100210905 569755455 /nfs/dbraw/zinc/75/54/55/569755455.db2.gz JYDWJAXWSGOTRZ-QHCPKHFHSA-N 2 2 492.963 3.519 50 0 JHAALP Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@@H](O)COc3ccccc3C)CC2)cc1 ZINC000036340488 569763919 /nfs/dbraw/zinc/76/39/19/569763919.db2.gz UNLTWTTYAHHYRP-RUZDIDTESA-N 2 2 460.622 3.863 50 0 JHAALP CC1CC[NH+](Cc2nc3sc4c(c3c(N3CC[NH+](C[C@@H]5CCCO5)CC3)n2)CCC4)CC1 ZINC000012553120 721918538 /nfs/dbraw/zinc/91/85/38/721918538.db2.gz PMNZIURDJVVTEU-IBGZPJMESA-N 2 2 455.672 3.713 50 0 JHAALP C[N@H+](C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058440034 195379587 /nfs/dbraw/zinc/37/95/87/195379587.db2.gz IUVAXEMQHYHZGI-OAQYLSRUSA-N 2 2 471.545 3.631 50 0 JHAALP C[N@@H+](C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058440034 195379590 /nfs/dbraw/zinc/37/95/90/195379590.db2.gz IUVAXEMQHYHZGI-OAQYLSRUSA-N 2 2 471.545 3.631 50 0 JHAALP CCc1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(=O)cc(C)n1CC[NH+]1CCCCC1 ZINC000014879745 523687861 /nfs/dbraw/zinc/68/78/61/523687861.db2.gz BZYSIIUHCQTKEZ-JLHYYAGUSA-N 2 2 476.665 3.676 50 0 JHAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036256795 526247971 /nfs/dbraw/zinc/24/79/71/526247971.db2.gz REFUMEYOVRLNOT-SQJMNOBHSA-N 2 2 472.649 3.523 50 0 JHAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036256795 526247977 /nfs/dbraw/zinc/24/79/77/526247977.db2.gz REFUMEYOVRLNOT-SQJMNOBHSA-N 2 2 472.649 3.523 50 0 JHAALP COc1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc1OC ZINC000012024533 555885671 /nfs/dbraw/zinc/88/56/71/555885671.db2.gz ZPXIGJLMSJSXGZ-UHFFFAOYSA-N 2 2 489.616 3.977 50 0 JHAALP COc1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc1OC ZINC000012024533 555885672 /nfs/dbraw/zinc/88/56/72/555885672.db2.gz ZPXIGJLMSJSXGZ-UHFFFAOYSA-N 2 2 489.616 3.977 50 0 JHAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC([NH2+]Cc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000012152186 555925785 /nfs/dbraw/zinc/92/57/85/555925785.db2.gz RVPPYJNJLXRDDN-UHFFFAOYSA-N 2 2 490.570 3.526 50 0 JHAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008666918 562948982 /nfs/dbraw/zinc/94/89/82/562948982.db2.gz UKWQQECMOSVMNZ-UHFFFAOYSA-N 2 2 481.515 3.543 50 0 JHAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](CCOC)Cc1cccc(O)c1 ZINC000034836988 569666371 /nfs/dbraw/zinc/66/63/71/569666371.db2.gz JWUOXQBSPABSJU-UHFFFAOYSA-N 2 2 477.653 3.931 50 0 JHAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](CCOC)Cc1cccc(O)c1 ZINC000034836988 569666373 /nfs/dbraw/zinc/66/63/73/569666373.db2.gz JWUOXQBSPABSJU-UHFFFAOYSA-N 2 2 477.653 3.931 50 0 JHAALP O=C(CC1CCN(C(=O)Nc2ccccc2)CC1)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000035399211 569689671 /nfs/dbraw/zinc/68/96/71/569689671.db2.gz WSEUQGFEVCFOAI-UHFFFAOYSA-N 2 2 469.674 3.777 50 0 JHAALP Cc1cccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)c1 ZINC000036257031 569758724 /nfs/dbraw/zinc/75/87/24/569758724.db2.gz VGSLTLKICPXZFV-JYFHCDHNSA-N 2 2 468.686 3.692 50 0 JHAALP Cc1cccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)c1 ZINC000036257031 569758726 /nfs/dbraw/zinc/75/87/26/569758726.db2.gz VGSLTLKICPXZFV-JYFHCDHNSA-N 2 2 468.686 3.692 50 0 JHAALP C[C@H](C(=O)Nc1ccc(OC(F)F)cc1)[N@@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000229741312 570041067 /nfs/dbraw/zinc/04/10/67/570041067.db2.gz ODMUHLLGFBKAMT-UXHICEINSA-N 2 2 473.568 3.544 50 0 JHAALP C[C@H](C(=O)Nc1ccc(OC(F)F)cc1)[N@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000229741312 570041069 /nfs/dbraw/zinc/04/10/69/570041069.db2.gz ODMUHLLGFBKAMT-UXHICEINSA-N 2 2 473.568 3.544 50 0 JHAALP C[N@H+](C[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058440032 195379604 /nfs/dbraw/zinc/37/96/04/195379604.db2.gz IUVAXEMQHYHZGI-NRFANRHFSA-N 2 2 471.545 3.631 50 0 JHAALP C[N@@H+](C[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058440032 195379607 /nfs/dbraw/zinc/37/96/07/195379607.db2.gz IUVAXEMQHYHZGI-NRFANRHFSA-N 2 2 471.545 3.631 50 0 JHAALP CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)NCCC[N@H+]4CCC[C@H](C)C4)CC3)cc(C)c2c1 ZINC000021704266 519734982 /nfs/dbraw/zinc/73/49/82/519734982.db2.gz AOZFXKNUCOMFOI-IBGZPJMESA-N 2 2 465.642 3.956 50 0 JHAALP CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)NCCC[N@@H+]4CCC[C@H](C)C4)CC3)cc(C)c2c1 ZINC000021704266 519734984 /nfs/dbraw/zinc/73/49/84/519734984.db2.gz AOZFXKNUCOMFOI-IBGZPJMESA-N 2 2 465.642 3.956 50 0 JHAALP COc1ccc(C[NH+]2CCC(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)cc1OC ZINC000012469470 524022779 /nfs/dbraw/zinc/02/27/79/524022779.db2.gz SHIILWWXFPKMML-RMKNXTFCSA-N 2 2 463.622 3.773 50 0 JHAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)[C@H]1CCCN(c2nccc3sccc32)C1 ZINC000033174398 527660544 /nfs/dbraw/zinc/66/05/44/527660544.db2.gz GKDBEAKQRBRLKS-NRFANRHFSA-N 2 2 469.699 3.969 50 0 JHAALP CC1=C(C(=O)Nc2ccc(C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)cc2)SCCO1 ZINC000009115290 554902145 /nfs/dbraw/zinc/90/21/45/554902145.db2.gz YYURAFOHGJSHQG-UHFFFAOYSA-N 2 2 486.682 3.690 50 0 JHAALP Cc1ccccc1[C@H]1CC[N@H+](CC[NH2+]C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)C1 ZINC000020351086 555780100 /nfs/dbraw/zinc/78/01/00/555780100.db2.gz UXAFMOXRLDNXTD-VWLOTQADSA-N 2 2 476.665 3.515 50 0 JHAALP Cc1ccccc1[C@H]1CC[N@@H+](CC[NH2+]C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)C1 ZINC000020351086 555780101 /nfs/dbraw/zinc/78/01/01/555780101.db2.gz UXAFMOXRLDNXTD-VWLOTQADSA-N 2 2 476.665 3.515 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(OC)cc2OC)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000011782804 555813729 /nfs/dbraw/zinc/81/37/29/555813729.db2.gz KFUSFCUYLRLSLJ-SQJMNOBHSA-N 2 2 499.627 3.809 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(OC)cc2OC)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000011782804 555813731 /nfs/dbraw/zinc/81/37/31/555813731.db2.gz KFUSFCUYLRLSLJ-SQJMNOBHSA-N 2 2 499.627 3.809 50 0 JHAALP O=C(c1ccc(N2CCC([NH2+][C@H](CCn3cc[nH+]c3)c3ccccc3)CC2)cc1)N1CCOCC1 ZINC000012150920 555923406 /nfs/dbraw/zinc/92/34/06/555923406.db2.gz PXXQJMQKMFNLMF-HHHXNRCGSA-N 2 2 473.621 3.746 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000034925621 569673014 /nfs/dbraw/zinc/67/30/14/569673014.db2.gz OIJYVUARTLZTEQ-ZEQRLZLVSA-N 2 2 451.611 3.661 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000034925621 569673017 /nfs/dbraw/zinc/67/30/17/569673017.db2.gz OIJYVUARTLZTEQ-ZEQRLZLVSA-N 2 2 451.611 3.661 50 0 JHAALP Cc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)cc1 ZINC000036256860 569758863 /nfs/dbraw/zinc/75/88/63/569758863.db2.gz WEODNKSSRYCEDO-OZXSUGGESA-N 2 2 468.686 3.692 50 0 JHAALP Cc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)C3CCCC3)CC2)cc1 ZINC000036256860 569758864 /nfs/dbraw/zinc/75/88/64/569758864.db2.gz WEODNKSSRYCEDO-OZXSUGGESA-N 2 2 468.686 3.692 50 0 JHAALP O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c(O)c1C[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000101412442 569797293 /nfs/dbraw/zinc/79/72/93/569797293.db2.gz NVNUSXZBLFZYDO-NRFANRHFSA-N 2 2 463.553 3.796 50 0 JHAALP O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c(O)c1C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000101412442 569797294 /nfs/dbraw/zinc/79/72/94/569797294.db2.gz NVNUSXZBLFZYDO-NRFANRHFSA-N 2 2 463.553 3.796 50 0 JHAALP CC1CC[NH+](Cc2nc3sc4c(c3c(NC[C@H]([C@@H]3CCOC3)[NH+]3CCOCC3)n2)CCC4)CC1 ZINC000012864331 195160911 /nfs/dbraw/zinc/16/09/11/195160911.db2.gz JETZIUDLKNRJKB-TZIWHRDSSA-N 2 2 485.698 3.561 50 0 JHAALP Cc1cccc(C[NH+]2CCC(c3nnc(SCC[NH+]4CCOCC4)n3Cc3ccccc3)CC2)n1 ZINC000012217921 524388985 /nfs/dbraw/zinc/38/89/85/524388985.db2.gz ZNXMICRVXSYPSD-UHFFFAOYSA-N 2 2 492.693 3.834 50 0 JHAALP Cc1ccccc1[S@](=O)Cc1ccc(C(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)o1 ZINC000020514665 525453035 /nfs/dbraw/zinc/45/30/35/525453035.db2.gz UWMXUKIFWBYJDE-XIFFEERXSA-N 2 2 471.667 3.966 50 0 JHAALP O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)[C@H]1CCCN(c2[nH]c3ccc(Cl)cc3[nH+]2)C1 ZINC000033071549 527667448 /nfs/dbraw/zinc/66/74/48/527667448.db2.gz TVHDTJPSWPYUFG-IBGZPJMESA-N 2 2 499.034 3.900 50 0 JHAALP O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)[C@H]1CCCN(c2[nH]c3ccc(Cl)cc3[nH+]2)C1 ZINC000033071566 527667485 /nfs/dbraw/zinc/66/74/85/527667485.db2.gz KSRNEUAXTCJCPN-FQEVSTJZSA-N 2 2 481.044 3.761 50 0 JHAALP COc1cc(OC)c(OC)cc1C[NH+]1CCC2(C[C@@H]2C(=O)N2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000012157993 555929299 /nfs/dbraw/zinc/92/92/99/555929299.db2.gz BOWPTJDOBLRRSE-XMMPIXPASA-N 2 2 493.648 3.659 50 0 JHAALP O=C(C1CC[NH+](Cc2ccccc2Cl)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015856103 556024311 /nfs/dbraw/zinc/02/43/11/556024311.db2.gz CASQADFVSCBDQM-UHFFFAOYSA-N 2 2 455.986 3.625 50 0 JHAALP CC(C)[C@H]([NH2+]CC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc2c(c1)OCCCO2 ZINC000012916862 556136131 /nfs/dbraw/zinc/13/61/31/556136131.db2.gz LOWYQTOWYAWZRX-SANMLTNESA-N 2 2 453.583 3.606 50 0 JHAALP O=C(c1cccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019805514 556379323 /nfs/dbraw/zinc/37/93/23/556379323.db2.gz XUROSOAZLVGBOT-UHFFFAOYSA-N 2 2 482.628 3.603 50 0 JHAALP CC1CC[NH+](Cc2nc3sc4c(c3c(N3CC[NH+](CC(=O)N5CCCCC5)CC3)n2)CCC4)CC1 ZINC000057303799 569596193 /nfs/dbraw/zinc/59/61/93/569596193.db2.gz QEKADPNGQYQQNN-UHFFFAOYSA-N 2 2 496.725 3.546 50 0 JHAALP O=C(CC1CCN(C(=O)NC2CCCCC2)CC1)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000035399197 569689684 /nfs/dbraw/zinc/68/96/84/569689684.db2.gz CASBZFYZBHXQAN-UHFFFAOYSA-N 2 2 475.722 3.587 50 0 JHAALP Cc1cccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@H+]3CCCC[C@H]3C)C3CCCC3)CC2)c1 ZINC000230105759 570044877 /nfs/dbraw/zinc/04/48/77/570044877.db2.gz VGSLTLKICPXZFV-ZEQKJWHPSA-N 2 2 468.686 3.692 50 0 JHAALP Cc1cccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCCC[N@@H+]3CCCC[C@H]3C)C3CCCC3)CC2)c1 ZINC000230105759 570044878 /nfs/dbraw/zinc/04/48/78/570044878.db2.gz VGSLTLKICPXZFV-ZEQKJWHPSA-N 2 2 468.686 3.692 50 0 JHAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000245329168 570066205 /nfs/dbraw/zinc/06/62/05/570066205.db2.gz REFUMEYOVRLNOT-BWKNWUBXSA-N 2 2 472.649 3.523 50 0 JHAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000245329168 570066206 /nfs/dbraw/zinc/06/62/06/570066206.db2.gz REFUMEYOVRLNOT-BWKNWUBXSA-N 2 2 472.649 3.523 50 0 JHAALP O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC([NH2+]Cc3cc4ccccc4s3)CC2)cc1 ZINC000299767211 570175308 /nfs/dbraw/zinc/17/53/08/570175308.db2.gz PIMFGVSOSFAWIF-UHFFFAOYSA-N 2 2 478.662 3.722 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3cccc(OC)c3OC)C2)cc1 ZINC000014994823 525108396 /nfs/dbraw/zinc/10/83/96/525108396.db2.gz AOQJLBKBACIKIO-RPWUZVMVSA-N 2 2 499.677 3.612 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3cccc(OC)c3OC)C2)cc1 ZINC000014994823 525108402 /nfs/dbraw/zinc/10/84/02/525108402.db2.gz AOQJLBKBACIKIO-RPWUZVMVSA-N 2 2 499.677 3.612 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3cccc(OC)c3OC)C2)cc1 ZINC000014994823 525108411 /nfs/dbraw/zinc/10/84/11/525108411.db2.gz AOQJLBKBACIKIO-RPWUZVMVSA-N 2 2 499.677 3.612 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3cccc(OC)c3OC)C2)cc1 ZINC000014994823 525108419 /nfs/dbraw/zinc/10/84/19/525108419.db2.gz AOQJLBKBACIKIO-RPWUZVMVSA-N 2 2 499.677 3.612 50 0 JHAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@H+](Cc2ccccc2)C1 ZINC000014748541 526396252 /nfs/dbraw/zinc/39/62/52/526396252.db2.gz ACAYFFBYXQMQTA-WIOPSUGQSA-N 2 2 458.606 3.774 50 0 JHAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@@H+](Cc2ccccc2)C1 ZINC000014748541 526396257 /nfs/dbraw/zinc/39/62/57/526396257.db2.gz ACAYFFBYXQMQTA-WIOPSUGQSA-N 2 2 458.606 3.774 50 0 JHAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@H+](Cc2ccccc2)C1 ZINC000014748541 526396264 /nfs/dbraw/zinc/39/62/64/526396264.db2.gz ACAYFFBYXQMQTA-WIOPSUGQSA-N 2 2 458.606 3.774 50 0 JHAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@@H+](Cc2ccccc2)C1 ZINC000014748541 526396267 /nfs/dbraw/zinc/39/62/67/526396267.db2.gz ACAYFFBYXQMQTA-WIOPSUGQSA-N 2 2 458.606 3.774 50 0 JHAALP OCCOc1cccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(Oc5cccnc5)CC4)cc3C2)c1 ZINC000012243503 527559097 /nfs/dbraw/zinc/55/90/97/527559097.db2.gz ZXZFLHNVCMKSQP-UHFFFAOYSA-N 2 2 489.616 3.891 50 0 JHAALP OCCOc1cccc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(Oc5cccnc5)CC4)cc3C2)c1 ZINC000012243503 527559103 /nfs/dbraw/zinc/55/91/03/527559103.db2.gz ZXZFLHNVCMKSQP-UHFFFAOYSA-N 2 2 489.616 3.891 50 0 JHAALP C[C@H](c1ccccc1)[NH+]1CCN(C(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)CC1 ZINC000025064719 556178098 /nfs/dbraw/zinc/17/80/98/556178098.db2.gz DCMQJRSNPYJYIQ-JOCHJYFZSA-N 2 2 490.677 3.861 50 0 JHAALP COC(=O)c1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc1 ZINC000011912903 562957913 /nfs/dbraw/zinc/95/79/13/562957913.db2.gz LHJXQLWMURPKSY-UHFFFAOYSA-N 2 2 487.600 3.746 50 0 JHAALP COC(=O)c1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc1 ZINC000011912903 562957915 /nfs/dbraw/zinc/95/79/15/562957915.db2.gz LHJXQLWMURPKSY-UHFFFAOYSA-N 2 2 487.600 3.746 50 0 JHAALP CC[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1ccc2c(c1)OCO2 ZINC000034836501 569665600 /nfs/dbraw/zinc/66/56/00/569665600.db2.gz GKHQXPBSANPNDE-UHFFFAOYSA-N 2 2 465.573 3.822 50 0 JHAALP CC[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1ccc2c(c1)OCO2 ZINC000034836501 569665601 /nfs/dbraw/zinc/66/56/01/569665601.db2.gz GKHQXPBSANPNDE-UHFFFAOYSA-N 2 2 465.573 3.822 50 0 JHAALP CC[C@H](C)[C@@H]1[NH2+]C2(CCN(C(=O)NC(C)(C)C)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027905 569751139 /nfs/dbraw/zinc/75/11/39/569751139.db2.gz QNANRKDUCORGHA-URXFXBBRSA-N 2 2 483.701 3.798 50 0 JHAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000105000133 569848999 /nfs/dbraw/zinc/84/89/99/569848999.db2.gz BKIXRZUYWAJKFU-OFVILXPXSA-N 2 2 472.649 3.523 50 0 JHAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000105000133 569849000 /nfs/dbraw/zinc/84/90/00/569849000.db2.gz BKIXRZUYWAJKFU-OFVILXPXSA-N 2 2 472.649 3.523 50 0 JHAALP Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)C3CCN(c4[nH]c5ccccc5[nH+]4)CC3)CC2)c1 ZINC000033071059 524125163 /nfs/dbraw/zinc/12/51/63/524125163.db2.gz XNQPSMJIJUPQRG-UHFFFAOYSA-N 2 2 474.653 3.725 50 0 JHAALP Cc1ccc2[nH]c(N3CCC[C@H](C(=O)NCCC[NH+]4CCN(c5ccc(F)cc5)CC4)C3)[nH+]c2c1 ZINC000033072145 526251929 /nfs/dbraw/zinc/25/19/29/526251929.db2.gz DEPDPSDPFDQPPW-NRFANRHFSA-N 2 2 478.616 3.555 50 0 JHAALP CCn1nc(C)c(C[NH+]2CCC3(C[C@@H]3C(=O)N3CC[NH+](Cc4cccs4)CC3)CC2)c1C ZINC000011783819 555814922 /nfs/dbraw/zinc/81/49/22/555814922.db2.gz BXEKLLRUZNMLPM-HSZRJFAPSA-N 2 2 455.672 3.528 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](Cc2cccc(F)c2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000023338547 556047735 /nfs/dbraw/zinc/04/77/35/556047735.db2.gz JDUPVUDBTHFAIH-LADGPHEKSA-N 2 2 469.601 3.800 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(F)c2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000023338547 556047736 /nfs/dbraw/zinc/04/77/36/556047736.db2.gz JDUPVUDBTHFAIH-LADGPHEKSA-N 2 2 469.601 3.800 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000034925620 569673070 /nfs/dbraw/zinc/67/30/70/569673070.db2.gz OIJYVUARTLZTEQ-BJKOFHAPSA-N 2 2 451.611 3.661 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000034925620 569673071 /nfs/dbraw/zinc/67/30/71/569673071.db2.gz OIJYVUARTLZTEQ-BJKOFHAPSA-N 2 2 451.611 3.661 50 0 JHAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000036256899 569758778 /nfs/dbraw/zinc/75/87/78/569758778.db2.gz QBDMXLHSCBAFKB-SQJMNOBHSA-N 2 2 472.649 3.523 50 0 JHAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000036256899 569758779 /nfs/dbraw/zinc/75/87/79/569758779.db2.gz QBDMXLHSCBAFKB-SQJMNOBHSA-N 2 2 472.649 3.523 50 0 JHAALP CC1CC[NH+](Cc2nc3sc4c(c3c(N3CC[NH+](C[C@H]5CCCO5)CC3)n2)CCC4)CC1 ZINC000012553122 721918308 /nfs/dbraw/zinc/91/83/08/721918308.db2.gz PMNZIURDJVVTEU-LJQANCHMSA-N 2 2 455.672 3.713 50 0 JHAALP Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[NH+]3CCOCC3)cc12 ZINC000020138603 555662192 /nfs/dbraw/zinc/66/21/92/555662192.db2.gz KWANIVQBIARZKT-NHCUHLMSSA-N 2 2 495.668 3.583 50 0 JHAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](Cc2ccncc2)C1 ZINC000014530377 555816977 /nfs/dbraw/zinc/81/69/77/555816977.db2.gz KLOPGLZOKNTEMW-VQTJNVASSA-N 2 2 487.526 3.700 50 0 JHAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](Cc2ccncc2)C1 ZINC000014530377 555816979 /nfs/dbraw/zinc/81/69/79/555816979.db2.gz KLOPGLZOKNTEMW-VQTJNVASSA-N 2 2 487.526 3.700 50 0 JHAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](Cc2ccncc2)C1 ZINC000014530377 555816981 /nfs/dbraw/zinc/81/69/81/555816981.db2.gz KLOPGLZOKNTEMW-VQTJNVASSA-N 2 2 487.526 3.700 50 0 JHAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](Cc2ccncc2)C1 ZINC000014530377 555816984 /nfs/dbraw/zinc/81/69/84/555816984.db2.gz KLOPGLZOKNTEMW-VQTJNVASSA-N 2 2 487.526 3.700 50 0 JHAALP COC(=O)CC[C@@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000017680822 556263921 /nfs/dbraw/zinc/26/39/21/556263921.db2.gz STCFINHHCXKXIR-VWNXMTODSA-N 2 2 452.595 3.906 50 0 JHAALP COC(=O)CC[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000017680822 556263923 /nfs/dbraw/zinc/26/39/23/556263923.db2.gz STCFINHHCXKXIR-VWNXMTODSA-N 2 2 452.595 3.906 50 0 JHAALP COC(=O)CC[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000017680822 556263925 /nfs/dbraw/zinc/26/39/25/556263925.db2.gz STCFINHHCXKXIR-VWNXMTODSA-N 2 2 452.595 3.906 50 0 JHAALP COC(=O)CC[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000017680822 556263927 /nfs/dbraw/zinc/26/39/27/556263927.db2.gz STCFINHHCXKXIR-VWNXMTODSA-N 2 2 452.595 3.906 50 0 JHAALP C[NH+](C)CC(=O)N1CCN(c2nc(C[NH+]3CCCCC3)nc3scc(-c4ccccc4)c32)CC1 ZINC000032823954 556504444 /nfs/dbraw/zinc/50/44/44/556504444.db2.gz DOGMSDZFMWAMCW-UHFFFAOYSA-N 2 2 478.666 3.554 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3c(F)cccc3F)C2)cc1 ZINC000055132007 569590933 /nfs/dbraw/zinc/59/09/33/569590933.db2.gz KCFPOPIGNUVDDA-YKSBVNFPSA-N 2 2 475.605 3.873 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3c(F)cccc3F)C2)cc1 ZINC000055132007 569590934 /nfs/dbraw/zinc/59/09/34/569590934.db2.gz KCFPOPIGNUVDDA-YKSBVNFPSA-N 2 2 475.605 3.873 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3c(F)cccc3F)C2)cc1 ZINC000055132007 569590936 /nfs/dbraw/zinc/59/09/36/569590936.db2.gz KCFPOPIGNUVDDA-YKSBVNFPSA-N 2 2 475.605 3.873 50 0 JHAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3c(F)cccc3F)C2)cc1 ZINC000055132007 569590938 /nfs/dbraw/zinc/59/09/38/569590938.db2.gz KCFPOPIGNUVDDA-YKSBVNFPSA-N 2 2 475.605 3.873 50 0 JHAALP Cn1cc(C[NH+]2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c2cc(Cl)ccc21 ZINC000035527065 569698945 /nfs/dbraw/zinc/69/89/45/569698945.db2.gz SLTSJRNTTURDAW-UHFFFAOYSA-N 2 2 452.002 3.788 50 0 JHAALP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+][C@H]4CCC[N@H+](Cc5ccccc5)C4)CC3)cc2)CC1 ZINC000299776184 570176136 /nfs/dbraw/zinc/17/61/36/570176136.db2.gz LFDITWRZOSJPGW-NDEPHWFRSA-N 3 2 489.708 3.687 50 0 JHAALP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+][C@H]4CCC[N@@H+](Cc5ccccc5)C4)CC3)cc2)CC1 ZINC000299776184 570176137 /nfs/dbraw/zinc/17/61/37/570176137.db2.gz LFDITWRZOSJPGW-NDEPHWFRSA-N 3 2 489.708 3.687 50 0 JHAALP C[C@@H](C(=O)Nc1ccc(OC(F)F)cc1)[N@@H+]1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058157432 195367561 /nfs/dbraw/zinc/36/75/61/195367561.db2.gz ODMUHLLGFBKAMT-VQTJNVASSA-N 2 2 473.568 3.544 50 0 JHAALP C[C@@H](C(=O)Nc1ccc(OC(F)F)cc1)[N@H+]1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058157432 195367564 /nfs/dbraw/zinc/36/75/64/195367564.db2.gz ODMUHLLGFBKAMT-VQTJNVASSA-N 2 2 473.568 3.544 50 0 JHAALP c1ccc(Cn2c(SCC[NH+]3CCOCC3)nnc2C2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000014992855 526479414 /nfs/dbraw/zinc/47/94/14/526479414.db2.gz MJUUCBVOTBTMOI-UHFFFAOYSA-N 2 2 478.666 3.525 50 0 JHAALP O=C([C@H]1CCCO1)N1CC[NH+](CCOc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000014972556 526543575 /nfs/dbraw/zinc/54/35/75/526543575.db2.gz GECMCXYDCFREGQ-GDLZYMKVSA-N 2 2 491.676 3.843 50 0 JHAALP O[C@H]1c2cc(Br)cc(Br)c2OCC1(C[NH+]1CCCC1)C[NH+]1CCCC1 ZINC000001102036 553908150 /nfs/dbraw/zinc/90/81/50/553908150.db2.gz BJBPAZVHXHHEHX-SFHVURJKSA-N 2 2 474.237 3.815 50 0 JHAALP OCCN1CC[NH+](CCCn2c(-c3ccc(Br)cc3)cn3c4ccccc4[nH+]c32)CC1 ZINC000019939347 555557486 /nfs/dbraw/zinc/55/74/86/555557486.db2.gz HTQACKZLSFVPQQ-UHFFFAOYSA-N 2 2 482.426 3.719 50 0 JHAALP CCOCCCNC(=O)CC[C@H]1C[N@H+](CC(C)C)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000011788876 555823135 /nfs/dbraw/zinc/82/31/35/555823135.db2.gz ZACGLVXNQQHPFT-UKILVPOCSA-N 2 2 476.681 3.617 50 0 JHAALP CCOCCCNC(=O)CC[C@H]1C[N@@H+](CC(C)C)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000011788876 555823138 /nfs/dbraw/zinc/82/31/38/555823138.db2.gz ZACGLVXNQQHPFT-UKILVPOCSA-N 2 2 476.681 3.617 50 0 JHAALP CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)c(O)c2)CCO3)C1 ZINC000011969018 555872984 /nfs/dbraw/zinc/87/29/84/555872984.db2.gz XUKFWSXXEMQEQW-HSZRJFAPSA-N 2 2 481.637 3.876 50 0 JHAALP CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(OC)c(O)c2)CCO3)C1 ZINC000011969018 555872988 /nfs/dbraw/zinc/87/29/88/555872988.db2.gz XUKFWSXXEMQEQW-HSZRJFAPSA-N 2 2 481.637 3.876 50 0 JHAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(OC)c(O)c2)CCO3)C1 ZINC000011969018 555872989 /nfs/dbraw/zinc/87/29/89/555872989.db2.gz XUKFWSXXEMQEQW-HSZRJFAPSA-N 2 2 481.637 3.876 50 0 JHAALP CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(OC)c(O)c2)CCO3)C1 ZINC000011969018 555872993 /nfs/dbraw/zinc/87/29/93/555872993.db2.gz XUKFWSXXEMQEQW-HSZRJFAPSA-N 2 2 481.637 3.876 50 0 JHAALP COc1ccc(C[NH+](C)CC(=O)Nc2ccc(NC(=O)C[N@@H+](C)Cc3ccc(OC)cc3)cc2)cc1 ZINC000015440655 555909055 /nfs/dbraw/zinc/90/90/55/555909055.db2.gz YIQZGCJUSVHYSH-UHFFFAOYSA-N 2 2 490.604 3.845 50 0 JHAALP COc1ccc(C[NH+](C)CC(=O)Nc2ccc(NC(=O)C[N@H+](C)Cc3ccc(OC)cc3)cc2)cc1 ZINC000015440655 555909056 /nfs/dbraw/zinc/90/90/56/555909056.db2.gz YIQZGCJUSVHYSH-UHFFFAOYSA-N 2 2 490.604 3.845 50 0 JHAALP O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000065245162 569669991 /nfs/dbraw/zinc/66/99/91/569669991.db2.gz COXLUVUVRDDWCP-QFIPXVFZSA-N 2 2 462.642 3.828 50 0 JHAALP O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000065245162 569669992 /nfs/dbraw/zinc/66/99/92/569669992.db2.gz COXLUVUVRDDWCP-QFIPXVFZSA-N 2 2 462.642 3.828 50 0 JHAALP O=C(C[N@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000035404201 569691475 /nfs/dbraw/zinc/69/14/75/569691475.db2.gz ODBCDSSWWMSHOI-UHFFFAOYSA-N 2 2 455.606 3.742 50 0 JHAALP O=C(C[N@@H+]1CC=C(c2cnn(-c3ccccc3)c2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000035404201 569691477 /nfs/dbraw/zinc/69/14/77/569691477.db2.gz ODBCDSSWWMSHOI-UHFFFAOYSA-N 2 2 455.606 3.742 50 0 JHAALP COc1ccccc1[C@@H]1C[N@H+](CCNC(=O)[C@@H](c2cccnc2)[NH+]2CCCC2)Cc2ccccc2O1 ZINC000039413207 569809720 /nfs/dbraw/zinc/80/97/20/569809720.db2.gz SLJCRELKIUPRBY-WUFINQPMSA-N 2 2 486.616 3.979 50 0 JHAALP COc1ccccc1[C@@H]1C[N@@H+](CCNC(=O)[C@@H](c2cccnc2)[NH+]2CCCC2)Cc2ccccc2O1 ZINC000039413207 569809721 /nfs/dbraw/zinc/80/97/21/569809721.db2.gz SLJCRELKIUPRBY-WUFINQPMSA-N 2 2 486.616 3.979 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](C2CC[NH+](C)CC2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012242779 523121612 /nfs/dbraw/zinc/12/16/12/523121612.db2.gz BPVYYWZGXDENQT-GBXCKJPGSA-N 3 2 496.618 3.565 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](C2CC[NH+](C)CC2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012242779 523121622 /nfs/dbraw/zinc/12/16/22/523121622.db2.gz BPVYYWZGXDENQT-GBXCKJPGSA-N 3 2 496.618 3.565 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](Cc2cccc(OCc3ccccc3)c2)CC[C@H]1[NH+]1CCOCC1 ZINC000014995296 523122108 /nfs/dbraw/zinc/12/21/08/523122108.db2.gz NWJCMBAZIWWDAF-AZGAKELHSA-N 2 2 452.595 3.742 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(OCc3ccccc3)c2)CC[C@H]1[NH+]1CCOCC1 ZINC000014995296 523122114 /nfs/dbraw/zinc/12/21/14/523122114.db2.gz NWJCMBAZIWWDAF-AZGAKELHSA-N 2 2 452.595 3.742 50 0 JHAALP c1ccc(N2CC[NH+](Cc3ccc4c(c3)C[N@@H+](Cc3cccc5c3OCO5)CCO4)CC2)nc1 ZINC000020472636 526481542 /nfs/dbraw/zinc/48/15/42/526481542.db2.gz WWYFQWNKARKEOH-UHFFFAOYSA-N 2 2 458.562 3.527 50 0 JHAALP c1ccc(N2CC[NH+](Cc3ccc4c(c3)C[N@H+](Cc3cccc5c3OCO5)CCO4)CC2)nc1 ZINC000020472636 526481551 /nfs/dbraw/zinc/48/15/51/526481551.db2.gz WWYFQWNKARKEOH-UHFFFAOYSA-N 2 2 458.562 3.527 50 0 JHAALP O=C(NC1CC1)[C@@H]1C[C@@H](Sc2ccccn2)C[N@@H+]1C1CC[NH+](CCc2ccccc2)CC1 ZINC000014983774 527491186 /nfs/dbraw/zinc/49/11/86/527491186.db2.gz DNHADHVWLVSHLH-RPWUZVMVSA-N 2 2 450.652 3.602 50 0 JHAALP O=C(NC1CC1)[C@@H]1C[C@@H](Sc2ccccn2)C[N@H+]1C1CC[NH+](CCc2ccccc2)CC1 ZINC000014983774 527491191 /nfs/dbraw/zinc/49/11/91/527491191.db2.gz DNHADHVWLVSHLH-RPWUZVMVSA-N 2 2 450.652 3.602 50 0 JHAALP CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5cccc[nH+]5)CC4)ccc3n2)CC1 ZINC000020153563 555672696 /nfs/dbraw/zinc/67/26/96/555672696.db2.gz QJOWKGPIWPDOLH-UHFFFAOYSA-N 2 2 475.666 3.599 50 0 JHAALP CC[NH+]1CCC([N@H+]2CC(=O)N(C(C)C)C[C@@H](OCc3ccc(OC(F)(F)F)cc3)C2)CC1 ZINC000014534781 555823675 /nfs/dbraw/zinc/82/36/75/555823675.db2.gz YNTOYRKZPKTAPY-NRFANRHFSA-N 2 2 457.537 3.507 50 0 JHAALP CC[NH+]1CCC([N@@H+]2CC(=O)N(C(C)C)C[C@@H](OCc3ccc(OC(F)(F)F)cc3)C2)CC1 ZINC000014534781 555823678 /nfs/dbraw/zinc/82/36/78/555823678.db2.gz YNTOYRKZPKTAPY-NRFANRHFSA-N 2 2 457.537 3.507 50 0 JHAALP Cn1c2ccc(NS(=O)(=O)c3ccccc3)cc2[nH+]c1CC[NH+]1CCN(c2ccccc2)CC1 ZINC000057264370 569595173 /nfs/dbraw/zinc/59/51/73/569595173.db2.gz ZNWHLADOXBUABP-UHFFFAOYSA-N 2 2 475.618 3.739 50 0 JHAALP O=C(CCC1CCN(c2cc(NC3CC3)[nH+]cn2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000065274307 569670142 /nfs/dbraw/zinc/67/01/42/569670142.db2.gz BICUCZZUJGSLAJ-UHFFFAOYSA-N 2 2 462.642 3.828 50 0 JHAALP O=C(CCC1CCN(c2cc(NC3CC3)nc[nH+]2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000065274307 569670143 /nfs/dbraw/zinc/67/01/43/569670143.db2.gz BICUCZZUJGSLAJ-UHFFFAOYSA-N 2 2 462.642 3.828 50 0 JHAALP CC[NH+]1CCN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CC[NH+](CC)CC4)cc3)cc2)CC1 ZINC000000908330 553840587 /nfs/dbraw/zinc/84/05/87/553840587.db2.gz IIIUUNWSGPXZME-UHFFFAOYSA-N 2 2 478.641 3.616 50 0 JHAALP CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(-n3c4ccccc4[nH+]c3NCCO)c2c1C ZINC000012547571 556024407 /nfs/dbraw/zinc/02/44/07/556024407.db2.gz GBADEPNKNXBZOB-UHFFFAOYSA-N 2 2 494.621 3.905 50 0 JHAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000105000126 569848860 /nfs/dbraw/zinc/84/88/60/569848860.db2.gz QBDMXLHSCBAFKB-OFVILXPXSA-N 2 2 472.649 3.523 50 0 JHAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2F)CC1 ZINC000105000126 569848861 /nfs/dbraw/zinc/84/88/61/569848861.db2.gz QBDMXLHSCBAFKB-OFVILXPXSA-N 2 2 472.649 3.523 50 0 JHAALP FC(F)(F)c1cccc(N2CC[NH+](C3CC[NH+](C[C@H]4COc5ccccc5O4)CC3)CC2)n1 ZINC000252507501 570082603 /nfs/dbraw/zinc/08/26/03/570082603.db2.gz WNICWYUEYMGGNN-IBGZPJMESA-N 2 2 462.516 3.527 50 0 JHAALP O=C(C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)NCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000020682583 195204416 /nfs/dbraw/zinc/20/44/16/195204416.db2.gz XSJMRPOQFYSSQN-NDEPHWFRSA-N 2 2 499.659 3.865 50 0 JHAALP Cc1oc(-c2ccc(C(=O)NCCc3c[nH+]c[nH]3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000021941746 195339163 /nfs/dbraw/zinc/33/91/63/195339163.db2.gz JJYHVJDTQXBZIX-UHFFFAOYSA-N 2 2 470.577 3.668 50 0 JHAALP Cc1ccc2[nH]c(N3CCC(C(=O)NCCC[NH+]4CCN(c5ccc(F)cc5)CC4)CC3)[nH+]c2c1 ZINC000033070835 526251721 /nfs/dbraw/zinc/25/17/21/526251721.db2.gz MATNGLSMIBCBAS-UHFFFAOYSA-N 2 2 478.616 3.555 50 0 JHAALP C[NH2+][C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCCCn3cc[nH+]c3)c(=O)cc21 ZINC000008740290 554642421 /nfs/dbraw/zinc/64/24/21/554642421.db2.gz QZEAXKCMXUJNPH-HXUWFJFHSA-N 2 2 464.566 3.645 50 0 biogenic JHAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)NCC[N@@H+]3CCc4ccccc4C3)cc12 ZINC000020183227 555690204 /nfs/dbraw/zinc/69/02/04/555690204.db2.gz ODLBTMVNHQOFKJ-UHFFFAOYSA-N 2 2 461.635 3.725 50 0 JHAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)NCC[N@H+]3CCc4ccccc4C3)cc12 ZINC000020183227 555690205 /nfs/dbraw/zinc/69/02/05/555690205.db2.gz ODLBTMVNHQOFKJ-UHFFFAOYSA-N 2 2 461.635 3.725 50 0 JHAALP COc1ccc(-n2cc(C[NH+]3CCC([NH+]4CCOCC4)CC3)c(-c3cccc(F)c3)n2)cc1 ZINC000011843329 555834834 /nfs/dbraw/zinc/83/48/34/555834834.db2.gz ZODKVNFLIIHPBO-UHFFFAOYSA-N 2 2 450.558 3.984 50 0 JHAALP CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cc[nH+]c5cc(Cl)ccc54)CC3)C2=O)cc1 ZINC000018220202 556312919 /nfs/dbraw/zinc/31/29/19/556312919.db2.gz JYDWJAXWSGOTRZ-HSZRJFAPSA-N 2 2 492.963 3.519 50 0 JHAALP O=C(CC[C@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000065245163 569669911 /nfs/dbraw/zinc/66/99/11/569669911.db2.gz COXLUVUVRDDWCP-JOCHJYFZSA-N 2 2 462.642 3.828 50 0 JHAALP O=C(CC[C@H]1CCCN(c2cc(NC3CC3)nc[nH+]2)C1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000065245163 569669913 /nfs/dbraw/zinc/66/99/13/569669913.db2.gz COXLUVUVRDDWCP-JOCHJYFZSA-N 2 2 462.642 3.828 50 0 JHAALP CCCCOC[C@@H](O)C[NH+]1CCN(c2nc(C)[nH+]c(CC)c2Cc2ccc(Cl)cc2)CC1 ZINC000036340773 569764031 /nfs/dbraw/zinc/76/40/31/569764031.db2.gz VKFCXVIBJRJLGC-QFIPXVFZSA-N 2 2 461.050 3.891 50 0 JHAALP CCN(CC)C(=O)[C@H]1CCC[N@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(C(=O)OC)cc2)CCO3)C1 ZINC000014992758 520540486 /nfs/dbraw/zinc/54/04/86/520540486.db2.gz VTQIDNVPEJRDGH-VWLOTQADSA-N 2 2 493.648 3.948 50 0 JHAALP CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2ccc(C(=O)OC)cc2)CCO3)C1 ZINC000014992758 520540492 /nfs/dbraw/zinc/54/04/92/520540492.db2.gz VTQIDNVPEJRDGH-VWLOTQADSA-N 2 2 493.648 3.948 50 0 JHAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2ccc(C(=O)OC)cc2)CCO3)C1 ZINC000014992758 520540501 /nfs/dbraw/zinc/54/05/01/520540501.db2.gz VTQIDNVPEJRDGH-VWLOTQADSA-N 2 2 493.648 3.948 50 0 JHAALP CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)C[N@H+](Cc2ccc(C(=O)OC)cc2)CCO3)C1 ZINC000014992758 520540508 /nfs/dbraw/zinc/54/05/08/520540508.db2.gz VTQIDNVPEJRDGH-VWLOTQADSA-N 2 2 493.648 3.948 50 0 JHAALP CC[NH+]1CCN(c2nnc(-n3cccc3C[NH+]3CCN(c4cc(Cl)ccc4C)CC3)s2)CC1 ZINC000021880867 521701414 /nfs/dbraw/zinc/70/14/14/521701414.db2.gz CISVQGRATBYTDO-UHFFFAOYSA-N 2 2 486.089 3.755 50 0 JHAALP COc1ccc(-c2noc(-c3ccc(NCCC[NH+]4CCC([NH+]5CCCCC5)CC4)nn3)n2)cc1 ZINC000035378723 523274830 /nfs/dbraw/zinc/27/48/30/523274830.db2.gz BXXTTWWNEGYENV-UHFFFAOYSA-N 2 2 477.613 3.955 50 0 JHAALP Cc1cc2c(ccnc2N2CCC[C@@H](C(=O)NCC[NH+]3CCC([NH+]4CCCCC4)CC3)C2)s1 ZINC000033174090 525620116 /nfs/dbraw/zinc/62/01/16/525620116.db2.gz JBIWVDJSBBCJES-OAQYLSRUSA-N 2 2 469.699 3.888 50 0 JHAALP O=C(CCCn1c(=O)c2cccn2c2ccc(F)cc21)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000033031784 526469768 /nfs/dbraw/zinc/46/97/68/526469768.db2.gz CJHAGFLCUJQAQO-UHFFFAOYSA-N 2 2 495.643 3.630 50 0 JHAALP O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000009712054 555435485 /nfs/dbraw/zinc/43/54/85/555435485.db2.gz QLGQGQBNGBAIRM-UHFFFAOYSA-N 2 2 450.608 3.947 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](Cc2cc(OC)cc(OC)c2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000011881787 555850320 /nfs/dbraw/zinc/85/03/20/555850320.db2.gz FTRFBTCMQZFSBW-BKMJKUGQSA-N 2 2 499.627 3.809 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cc(OC)cc(OC)c2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000011881787 555850322 /nfs/dbraw/zinc/85/03/22/555850322.db2.gz FTRFBTCMQZFSBW-BKMJKUGQSA-N 2 2 499.627 3.809 50 0 JHAALP COc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)CC2)cc1O ZINC000012036616 555889752 /nfs/dbraw/zinc/88/97/52/555889752.db2.gz BFRWMXGHAYQCLC-AAHGLTIQSA-N 2 2 475.633 3.861 50 0 JHAALP COc1ccccc1[C@H]1C[N@H+](CCNC(=O)[C@H](c2cccnc2)[NH+]2CCCC2)Cc2ccccc2O1 ZINC000012134559 555912674 /nfs/dbraw/zinc/91/26/74/555912674.db2.gz SLJCRELKIUPRBY-IZLXSDGUSA-N 2 2 486.616 3.979 50 0 JHAALP COc1ccccc1[C@H]1C[N@@H+](CCNC(=O)[C@H](c2cccnc2)[NH+]2CCCC2)Cc2ccccc2O1 ZINC000012134559 555912677 /nfs/dbraw/zinc/91/26/77/555912677.db2.gz SLJCRELKIUPRBY-IZLXSDGUSA-N 2 2 486.616 3.979 50 0 JHAALP COc1cccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2C[N@H+](Cc2ccsc2)CC3)c1 ZINC000034755849 569656240 /nfs/dbraw/zinc/65/62/40/569656240.db2.gz NJAVXIXPPNHDNN-UHFFFAOYSA-N 2 2 451.596 3.649 50 0 JHAALP COc1cccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2C[N@@H+](Cc2ccsc2)CC3)c1 ZINC000034755849 569656242 /nfs/dbraw/zinc/65/62/42/569656242.db2.gz NJAVXIXPPNHDNN-UHFFFAOYSA-N 2 2 451.596 3.649 50 0 JHAALP CC[NH+]1CCN(c2c(C[N@H+](CCOC)Cc3cccc(O)c3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000095546858 569727338 /nfs/dbraw/zinc/72/73/38/569727338.db2.gz MZMNVSUWHSQDEC-UHFFFAOYSA-N 2 2 481.616 3.816 50 0 JHAALP CC[NH+]1CCN(c2c(C[N@@H+](CCOC)Cc3cccc(O)c3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000095546858 569727339 /nfs/dbraw/zinc/72/73/39/569727339.db2.gz MZMNVSUWHSQDEC-UHFFFAOYSA-N 2 2 481.616 3.816 50 0 JHAALP Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CC[NH+](C[C@H](O)COc3ccccc3C)CC2)cc1 ZINC000036340486 569764000 /nfs/dbraw/zinc/76/40/00/569764000.db2.gz UNLTWTTYAHHYRP-VWLOTQADSA-N 2 2 460.622 3.863 50 0 JHAALP O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000101373007 569794603 /nfs/dbraw/zinc/79/46/03/569794603.db2.gz QYTHITRVTSSMRO-RMKNXTFCSA-N 2 2 471.601 3.735 50 0 JHAALP O=c1occ(C[N@H+]2CCc3ccccc3C2)c(O)c1CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000101373007 569794605 /nfs/dbraw/zinc/79/46/05/569794605.db2.gz QYTHITRVTSSMRO-RMKNXTFCSA-N 2 2 471.601 3.735 50 0 JHAALP CCOC[C@@H](O)C[N@H+](CCC(C)C)Cc1nc(=O)c2c3c(sc2[nH]1)C[NH+](Cc1ccccc1)CC3 ZINC000040404265 569827791 /nfs/dbraw/zinc/82/77/91/569827791.db2.gz QSXJNMNCRGIDBW-NRFANRHFSA-N 2 2 498.693 3.788 50 0 JHAALP CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1nc(=O)c2c3c(sc2[nH]1)C[NH+](Cc1ccccc1)CC3 ZINC000040404265 569827793 /nfs/dbraw/zinc/82/77/93/569827793.db2.gz QSXJNMNCRGIDBW-NRFANRHFSA-N 2 2 498.693 3.788 50 0 JHAALP CCOC[C@@H](O)C[NH+](CCC(C)C)Cc1nc(=O)c2c3c(sc2[nH]1)C[N@@H+](Cc1ccccc1)CC3 ZINC000040404265 569827795 /nfs/dbraw/zinc/82/77/95/569827795.db2.gz QSXJNMNCRGIDBW-NRFANRHFSA-N 2 2 498.693 3.788 50 0 JHAALP CCOC[C@@H](O)C[NH+](CCC(C)C)Cc1nc(=O)c2c3c(sc2[nH]1)C[N@H+](Cc1ccccc1)CC3 ZINC000040404265 569827797 /nfs/dbraw/zinc/82/77/97/569827797.db2.gz QSXJNMNCRGIDBW-NRFANRHFSA-N 2 2 498.693 3.788 50 0 JHAALP COc1cc2c(cc1OC)C[N@H+](Cc1coc(=O)c(C[NH+]3CC[C@@H](c4ccccc4)C3)c1O)CC2 ZINC000226890381 570039344 /nfs/dbraw/zinc/03/93/44/570039344.db2.gz BDOYTXBPSGUHRT-OAQYLSRUSA-N 2 2 476.573 3.910 50 0 JHAALP COc1cc2c(cc1OC)C[N@@H+](Cc1coc(=O)c(C[NH+]3CC[C@@H](c4ccccc4)C3)c1O)CC2 ZINC000226890381 570039346 /nfs/dbraw/zinc/03/93/46/570039346.db2.gz BDOYTXBPSGUHRT-OAQYLSRUSA-N 2 2 476.573 3.910 50 0 JHAALP COc1cc2c(cc1OC)C[NH+](Cc1coc(=O)c(C[N@@H+]3CC[C@@H](c4ccccc4)C3)c1O)CC2 ZINC000226890381 570039347 /nfs/dbraw/zinc/03/93/47/570039347.db2.gz BDOYTXBPSGUHRT-OAQYLSRUSA-N 2 2 476.573 3.910 50 0 JHAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1 ZINC000245329667 570066630 /nfs/dbraw/zinc/06/66/30/570066630.db2.gz VHQBMUYRVVWCNV-RDGATRHJSA-N 2 2 469.674 3.776 50 0 JHAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2ccccc2)CC1 ZINC000245329667 570066632 /nfs/dbraw/zinc/06/66/32/570066632.db2.gz VHQBMUYRVVWCNV-RDGATRHJSA-N 2 2 469.674 3.776 50 0 JHAALP Cc1ccc(C(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)cc1NC(=O)C1=CSCCO1 ZINC000021019828 195267322 /nfs/dbraw/zinc/26/73/22/195267322.db2.gz RRZVTDZDTYTPDJ-UHFFFAOYSA-N 2 2 486.682 3.609 50 0 JHAALP COC(=O)CC[C@H]1C[N@H+](Cc2cc(OC)ccc2OC)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000020362964 523120287 /nfs/dbraw/zinc/12/02/87/523120287.db2.gz DZZAHLIILBWCGT-SQJMNOBHSA-N 2 2 499.627 3.809 50 0 JHAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cc(OC)ccc2OC)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000020362964 523120297 /nfs/dbraw/zinc/12/02/97/523120297.db2.gz DZZAHLIILBWCGT-SQJMNOBHSA-N 2 2 499.627 3.809 50 0 JHAALP Cc1ccc2c(c1)cc(C[NH+]1CCC([NH+]3CCC(O)CC3)CC1)c(=O)n2Cc1cccc(F)c1 ZINC000014996648 526217583 /nfs/dbraw/zinc/21/75/83/526217583.db2.gz TVWDULPWYFTDJN-UHFFFAOYSA-N 2 2 463.597 3.918 50 0 JHAALP O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCCN(c2[nH]c3ccccc3[nH+]2)C1 ZINC000033071780 527667841 /nfs/dbraw/zinc/66/78/41/527667841.db2.gz VCBCTSHJIRCZKI-HXUWFJFHSA-N 2 2 481.044 3.761 50 0 JHAALP C[C@H]([NH2+][C@@H](C)c1ccc(-n2cc[nH+]c2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012532436 556002625 /nfs/dbraw/zinc/00/26/25/556002625.db2.gz YLAWPHFNAPVCBL-PMACEKPBSA-N 2 2 481.622 3.725 50 0 JHAALP C[N@H+](CC(=O)N1CCN(c2cccc[nH+]2)CC1)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000013128609 556348301 /nfs/dbraw/zinc/34/83/01/556348301.db2.gz YEPZBFAZMDXKLD-UHFFFAOYSA-N 2 2 466.589 3.715 50 0 JHAALP C[N@@H+](CC(=O)N1CCN(c2cccc[nH+]2)CC1)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000013128609 556348304 /nfs/dbraw/zinc/34/83/04/556348304.db2.gz YEPZBFAZMDXKLD-UHFFFAOYSA-N 2 2 466.589 3.715 50 0 JHAALP O=C(CC1CCN(C(=O)C2CCCCC2)CC1)NCCC[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000032974397 569605519 /nfs/dbraw/zinc/60/55/19/569605519.db2.gz YVTCBQQOJKPXTE-UHFFFAOYSA-N 2 2 460.707 3.652 50 0 JHAALP CCCCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)NCC[NH+]3CCCCC3)C3CCCC3)CC2)cc1 ZINC000036255077 521269613 /nfs/dbraw/zinc/26/96/13/521269613.db2.gz RCXGLPZZTXPBEC-HHHXNRCGSA-N 2 2 482.713 3.948 50 0 JHAALP Cc1nn([C@@H](C)C(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)c(=O)c2c3ccccc3sc21 ZINC000020466987 526301941 /nfs/dbraw/zinc/30/19/41/526301941.db2.gz KZQPIKZKCVGCPM-FQEVSTJZSA-N 2 2 495.693 3.937 50 0 JHAALP O[C@@H]1c2cc(Br)cc(Br)c2OCC1(C[NH+]1CCCC1)C[NH+]1CCCC1 ZINC000001102035 553908081 /nfs/dbraw/zinc/90/80/81/553908081.db2.gz BJBPAZVHXHHEHX-GOSISDBHSA-N 2 2 474.237 3.815 50 0 JHAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(I)c1OCc1ccccc1 ZINC000002890416 554409070 /nfs/dbraw/zinc/40/90/70/554409070.db2.gz JRKJCXLBFCLPHF-UHFFFAOYSA-N 2 2 496.389 3.691 50 0 JHAALP CCC[NH+]1CCN(c2nnc(-n3cccc3C[NH2+]CCC[N@H+](C)C3CCCCC3)s2)CC1 ZINC000009265788 555041678 /nfs/dbraw/zinc/04/16/78/555041678.db2.gz ZZSYFVTTXGLPBO-UHFFFAOYSA-N 3 2 459.708 3.605 50 0 JHAALP CCC[NH+]1CCN(c2nnc(-n3cccc3C[NH2+]CCC[N@@H+](C)C3CCCCC3)s2)CC1 ZINC000009265788 555041682 /nfs/dbraw/zinc/04/16/82/555041682.db2.gz ZZSYFVTTXGLPBO-UHFFFAOYSA-N 3 2 459.708 3.605 50 0 JHAALP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([N@@H+]4CCOc5ccc(Cl)cc5C4)CC3)cc2)CC1 ZINC000011782788 555813778 /nfs/dbraw/zinc/81/37/78/555813778.db2.gz YGXZAEFGDBVTIK-UHFFFAOYSA-N 2 2 483.056 3.981 50 0 JHAALP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([N@H+]4CCOc5ccc(Cl)cc5C4)CC3)cc2)CC1 ZINC000011782788 555813782 /nfs/dbraw/zinc/81/37/82/555813782.db2.gz YGXZAEFGDBVTIK-UHFFFAOYSA-N 2 2 483.056 3.981 50 0 JHAALP CSc1ccc(C[N@@H+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[NH+](C)CC2)cc1 ZINC000014992604 555842289 /nfs/dbraw/zinc/84/22/89/555842289.db2.gz SHZBNSQYWUITJP-PKTZIBPZSA-N 2 2 485.723 3.715 50 0 JHAALP CSc1ccc(C[N@H+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[NH+](C)CC2)cc1 ZINC000014992604 555842290 /nfs/dbraw/zinc/84/22/90/555842290.db2.gz SHZBNSQYWUITJP-PKTZIBPZSA-N 2 2 485.723 3.715 50 0 JHAALP CSc1ccc(C[NH+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[N@H+](C)CC2)cc1 ZINC000014992604 555842291 /nfs/dbraw/zinc/84/22/91/555842291.db2.gz SHZBNSQYWUITJP-PKTZIBPZSA-N 2 2 485.723 3.715 50 0 JHAALP CSc1ccc(C[NH+]2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCC[N@@H+](C)CC2)cc1 ZINC000014992604 555842292 /nfs/dbraw/zinc/84/22/92/555842292.db2.gz SHZBNSQYWUITJP-PKTZIBPZSA-N 2 2 485.723 3.715 50 0 JHAALP COC(=O)CN1C(CC[NH+]2CCOCC2)=[NH+]c2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000019707376 556361155 /nfs/dbraw/zinc/36/11/55/556361155.db2.gz DHAFBYZCCBTVEW-QHCPKHFHSA-N 2 2 472.383 3.779 50 0 JHAALP COc1ccccc1-n1cc(C[N@@H+]2CCOc3ccc(C[NH+]4C[C@@H](C)O[C@@H](C)C4)cc3C2)cn1 ZINC000012020414 562958439 /nfs/dbraw/zinc/95/84/39/562958439.db2.gz LUAHAOQZTKBCFM-OYRHEFFESA-N 2 2 462.594 3.885 50 0 JHAALP COc1ccccc1-n1cc(C[N@H+]2CCOc3ccc(C[NH+]4C[C@@H](C)O[C@@H](C)C4)cc3C2)cn1 ZINC000012020414 562958440 /nfs/dbraw/zinc/95/84/40/562958440.db2.gz LUAHAOQZTKBCFM-OYRHEFFESA-N 2 2 462.594 3.885 50 0 JHAALP COc1ccccc1-n1cc(C[NH+]2CCOc3ccc(C[N@H+]4C[C@@H](C)O[C@@H](C)C4)cc3C2)cn1 ZINC000012020414 562958441 /nfs/dbraw/zinc/95/84/41/562958441.db2.gz LUAHAOQZTKBCFM-OYRHEFFESA-N 2 2 462.594 3.885 50 0 JHAALP COc1ccccc1-n1cc(C[NH+]2CCOc3ccc(C[N@@H+]4C[C@@H](C)O[C@@H](C)C4)cc3C2)cn1 ZINC000012020414 562958442 /nfs/dbraw/zinc/95/84/42/562958442.db2.gz LUAHAOQZTKBCFM-OYRHEFFESA-N 2 2 462.594 3.885 50 0 JHAALP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+]CC[N@@H+]4CC[C@H](c5ccccc5)C4)CC3)cc2)CC1 ZINC000299779361 570176285 /nfs/dbraw/zinc/17/62/85/570176285.db2.gz TYPCIBZBPABGIZ-MHZLTWQESA-N 3 2 489.708 3.512 50 0 JHAALP CC[NH+]1CCN(C(=O)c2ccc(N3CCC([NH2+]CC[N@H+]4CC[C@H](c5ccccc5)C4)CC3)cc2)CC1 ZINC000299779361 570176287 /nfs/dbraw/zinc/17/62/87/570176287.db2.gz TYPCIBZBPABGIZ-MHZLTWQESA-N 3 2 489.708 3.512 50 0 JHAALP