smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CCN1CCN(c2cccc(Cl)c2)CC1)N1CCc2c3ccccc3[nH]c2[C@H]1c1cccnc1 ZINC000001622987 561677850 /nfs/dbraw/zinc/67/78/50/561677850.db2.gz WBNHOLRZSALXBA-GDLZYMKVSA-N 0 1 500.046 4.903 1 0 KJAFMN CCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)C(F)(F)F)CC2 ZINC000001638773 561678108 /nfs/dbraw/zinc/67/81/08/561678108.db2.gz GARIEDXBHKTNKL-HNNXBMFYSA-N 0 1 527.517 4.654 1 0 KJAFMN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(O)c2)cc1 ZINC000001758620 561679513 /nfs/dbraw/zinc/67/95/13/561679513.db2.gz GKLPPVHSFIVRLC-IZLXSDGUSA-N 0 1 506.558 4.826 1 0 KJAFMN CC[C@@H](NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1 ZINC000003819827 561683154 /nfs/dbraw/zinc/68/31/54/561683154.db2.gz BGKRQXRINOKEMF-OAQYLSRUSA-N 0 1 502.644 4.510 1 0 in-vitro KJAFMN CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(F)c2)CC1 ZINC000003916166 561685014 /nfs/dbraw/zinc/68/50/14/561685014.db2.gz WBZBAOVCJATDCS-WJOKGBTCSA-N 0 1 614.805 4.710 1 0 KJAFMN CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1 ZINC000003916167 561685002 /nfs/dbraw/zinc/68/50/02/561685002.db2.gz COHWEVSELQDEED-WJOKGBTCSA-N 0 1 596.815 4.571 1 0 KJAFMN CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1 ZINC000003916180 561685041 /nfs/dbraw/zinc/68/50/41/561685041.db2.gz COHWEVSELQDEED-HKBQPEDESA-N 0 1 596.815 4.571 1 0 KJAFMN O=C(NCCc1cnc[nH]1)[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CCCCC1 ZINC000003917289 561685157 /nfs/dbraw/zinc/68/51/57/561685157.db2.gz HQHGMTIPVQADEA-PXJZQJOASA-N 0 1 655.041 4.796 1 0 KJAFMN CCCCN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1(C)C ZINC000003922825 561686052 /nfs/dbraw/zinc/68/60/52/561686052.db2.gz KJQYIOYOHBXLEG-ZTTXAYQISA-N 0 1 708.945 4.816 1 0 KJAFMN O=C(c1ccnc2ccccc21)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1 ZINC000003933049 561688053 /nfs/dbraw/zinc/68/80/53/561688053.db2.gz OTXAXKSCCRXPDR-UHFFFAOYSA-N 0 1 599.709 4.944 1 0 KJAFMN CCCCCS(=O)(=O)N(CCC)CC[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)c(F)c1 ZINC000003936863 561688645 /nfs/dbraw/zinc/68/86/45/561688645.db2.gz JVWVTPZZEHLARL-OFEZKSIWSA-N 0 1 578.703 4.636 1 0 KJAFMN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1 ZINC000003938825 561689009 /nfs/dbraw/zinc/68/90/09/561689009.db2.gz SJSSSYBVJSMWNW-UOJUTNHLSA-N 0 1 571.809 4.545 1 0 KJAFMN CCOP(=O)(Cc1ccc(NC(=O)[C@@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1)OCC ZINC000003939253 561689013 /nfs/dbraw/zinc/68/90/13/561689013.db2.gz CDJVEGFGUHCFGR-JDXGNMNLSA-N 0 1 649.703 4.716 1 0 KJAFMN Cc1cc(COc2ccc(S(=O)(=O)C[C@@H](C=C3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1 ZINC000003944472 561689775 /nfs/dbraw/zinc/68/97/75/561689775.db2.gz ODPDWLUYVWCNHO-AREMUKBSSA-N 0 1 551.709 4.790 1 0 KJAFMN CCCCn1nc(C[C@H](CC(=O)[O-])c2ccc3c(c2)OCO3)cc1OCCc1ccc2c([nH+]1)NCCC2 ZINC000003962002 561691131 /nfs/dbraw/zinc/69/11/31/561691131.db2.gz NQIOUHXNYUMMLV-OAQYLSRUSA-N 0 1 506.603 4.588 1 0 KJAFMN COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc(C)c6N)CC5)CC4)OCCO3)cc2)cc1 ZINC000003980623 561692408 /nfs/dbraw/zinc/69/24/08/561692408.db2.gz AEYQIDXHXHKLQR-UHFFFAOYSA-N 0 1 619.784 4.635 1 0 KJAFMN O=C(CCN1CCN(c2cccc(Cl)c2)CC1)N1CCc2c3ccccc3[nH]c2[C@@H]1c1cccnc1 ZINC000005616144 561697571 /nfs/dbraw/zinc/69/75/71/561697571.db2.gz WBNHOLRZSALXBA-LJAQVGFWSA-N 0 1 500.046 4.903 1 0 KJAFMN CC[C@@H]1C[C@@H]2C[N@H+]3CCc4c5cc(OC)ccc5[nH]c4[C@](COC(=O)c4ccc(OC)c(OC)c4)(C2)[C@@H]13 ZINC000005884492 561699952 /nfs/dbraw/zinc/69/99/52/561699952.db2.gz VWFYUUBLQUOKET-MHRINIEPSA-N 0 1 504.627 4.965 1 0 KJAFMN COc1ccccc1N1CCN(CCCCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1 ZINC000008399000 561705463 /nfs/dbraw/zinc/70/54/63/561705463.db2.gz ZCMZZNFJNSIGCM-UHFFFAOYSA-N 0 1 509.650 4.858 1 0 KJAFMN COc1ccccc1N1CCN(CCCNC(=O)c2cnn(-c3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000008597256 561706180 /nfs/dbraw/zinc/70/61/80/561706180.db2.gz MIZLGOWOEQDZLK-UHFFFAOYSA-N 0 1 602.780 4.938 1 0 KJAFMN COc1cc2nc(N3CCC[C@@H](O)C3)c(CNCc3ccccc3C(F)(F)F)cc2c(OC)c1OC ZINC000012131982 561709874 /nfs/dbraw/zinc/70/98/74/561709874.db2.gz NFHGLBLTHXXMDR-GOSISDBHSA-N 0 1 505.537 4.530 1 0 KJAFMN COc1cc2nc(N3CCC[C@H](O)C3)c(CNCc3ccccc3C(F)(F)F)cc2c(OC)c1OC ZINC000012131987 561709922 /nfs/dbraw/zinc/70/99/22/561709922.db2.gz NFHGLBLTHXXMDR-SFHVURJKSA-N 0 1 505.537 4.530 1 0 KJAFMN O=C([O-])C[C@H]1c2ccccc2C(=O)N(CC(=O)NCCCCCNc2[nH]c3ccccc3[nH+]2)c2ccccc21 ZINC000013437690 561712081 /nfs/dbraw/zinc/71/20/81/561712081.db2.gz INPCVLZXNPZINF-QHCPKHFHSA-N 0 1 525.609 4.528 1 0 KJAFMN O=C([O-])C[C@@H]1c2ccccc2C(=O)N(CC(=O)NCCCCCNc2[nH]c3ccccc3[nH+]2)c2ccccc21 ZINC000013437693 561712105 /nfs/dbraw/zinc/71/21/05/561712105.db2.gz INPCVLZXNPZINF-HSZRJFAPSA-N 0 1 525.609 4.528 1 0 KJAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(F)c(F)c1 ZINC000013470125 561713787 /nfs/dbraw/zinc/71/37/87/561713787.db2.gz HZYXDFYJDODHTN-UIFDUCBYSA-N 0 1 516.585 4.964 1 0 KJAFMN CCCCN(CCCC)C(=O)C[N@@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(F)c(F)c1 ZINC000013470125 561713786 /nfs/dbraw/zinc/71/37/86/561713786.db2.gz HZYXDFYJDODHTN-UIFDUCBYSA-N 0 1 516.585 4.964 1 0 KJAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013470126 561713792 /nfs/dbraw/zinc/71/37/92/561713792.db2.gz VLYHLACLMBVNJD-ZJGIAAPESA-N 0 1 508.659 4.900 1 0 KJAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCC3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013470127 561713814 /nfs/dbraw/zinc/71/38/14/561713814.db2.gz AFEYCZJMYZYJSC-ZJGIAAPESA-N 0 1 508.659 4.900 1 0 KJAFMN Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NCC(=O)N2C ZINC000013489502 561715927 /nfs/dbraw/zinc/71/59/27/561715927.db2.gz NOECLYKTPGJCOD-MHZLTWQESA-N 0 1 504.421 4.791 1 0 KJAFMN Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NCC(=O)N2C ZINC000013489503 561715903 /nfs/dbraw/zinc/71/59/03/561715903.db2.gz NOECLYKTPGJCOD-HHHXNRCGSA-N 0 1 504.421 4.791 1 0 KJAFMN O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccsc1)Nc1ccccc1 ZINC000013489683 561715989 /nfs/dbraw/zinc/71/59/89/561715989.db2.gz RDWLSMJKDZGGQQ-FTJBHMTQSA-N 0 1 519.740 4.836 1 0 KJAFMN CN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(NC(=O)CCc1ccccc1)Cc1c2ccccc2[nH]c1[C@@H]3O5 ZINC000013517836 561716805 /nfs/dbraw/zinc/71/68/05/561716805.db2.gz ZKVYRXMIRABJJO-DZVDWBIPSA-N 0 1 505.618 4.549 1 0 KJAFMN COc1ccc(-c2cc(-c3ccc(N(C)C)cc3)nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1 ZINC000013583213 561720307 /nfs/dbraw/zinc/72/03/07/561720307.db2.gz KTSWYJBLLHNRLO-UHFFFAOYSA-N 0 1 517.611 4.644 1 0 KJAFMN CCN(CCCS(C)(=O)=O)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1Br ZINC000013584804 561720435 /nfs/dbraw/zinc/72/04/35/561720435.db2.gz SOLYPEQZYXAPKM-UHFFFAOYSA-N 0 1 523.497 4.627 1 0 KJAFMN COc1ccccc1N1CCN(CCCNc2cc(=O)[nH]c(Nc3c(Cl)cccc3Cl)n2)CC1 ZINC000013609411 561721864 /nfs/dbraw/zinc/72/18/64/561721864.db2.gz GGYXZWUYGWBTAP-UHFFFAOYSA-N 0 1 503.434 4.865 1 0 KJAFMN COc1cc(OC)cc(-c2cc3cnc(NCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1 ZINC000013647826 561722716 /nfs/dbraw/zinc/72/27/16/561722716.db2.gz YEIRROBVFZDCIW-UHFFFAOYSA-N 0 1 536.677 4.758 1 0 KJAFMN CCN(CC)c1ccc(N2CCN(C(=O)[C@@]3(C)CCc4c(C)c(O)c(C)c(C)c4O3)CC2)nc1N(CC)CC ZINC000013651281 561723023 /nfs/dbraw/zinc/72/30/23/561723023.db2.gz XHFCTOFWIDVQQC-WJOKGBTCSA-N 0 1 537.749 4.837 1 0 KJAFMN CCN(CC)c1ccc(N2CCN(C(=O)[C@]3(C)CCc4c(C)c(O)c(C)c(C)c4O3)CC2)nc1N(CC)CC ZINC000013651282 561723019 /nfs/dbraw/zinc/72/30/19/561723019.db2.gz XHFCTOFWIDVQQC-HKBQPEDESA-N 0 1 537.749 4.837 1 0 KJAFMN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2 ZINC000013651355 561723139 /nfs/dbraw/zinc/72/31/39/561723139.db2.gz ZUNUPLVDEOWLST-WJOKGBTCSA-N 0 1 534.749 4.604 1 0 KJAFMN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2 ZINC000013651356 561723154 /nfs/dbraw/zinc/72/31/54/561723154.db2.gz ZUNUPLVDEOWLST-HKBQPEDESA-N 0 1 534.749 4.604 1 0 KJAFMN COc1cc(/C=C/C(=O)OCCN(C)CCOC(=O)C2c3ccccc3-c3ccccc32)cc(OC)c1OC ZINC000013676194 561724089 /nfs/dbraw/zinc/72/40/89/561724089.db2.gz AXBIXFGNNOXFDZ-BUHFOSPRSA-N 0 1 531.605 4.556 1 0 KJAFMN COc1ccc(C(OCC[N@H+]2CCC=C(C(=O)[O-])C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000013737921 561725669 /nfs/dbraw/zinc/72/56/69/561725669.db2.gz YTEOXXBKHDDXII-UHFFFAOYSA-N 0 1 503.595 4.738 1 0 KJAFMN CCCCc1ncc(C=C2C(=O)N(CCCC)C(=O)N2Cc2cnc(C)[nH]2)n1Cc1ccc(C(=O)OC)cc1 ZINC000013743393 561726470 /nfs/dbraw/zinc/72/64/70/561726470.db2.gz CJGYJSWDKGWHBU-MYYYXRDXSA-N 0 1 532.645 4.698 1 0 KJAFMN CC(C)(C)OC(=O)Nc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc43)CC2)cc1 ZINC000013747133 561727001 /nfs/dbraw/zinc/72/70/01/561727001.db2.gz HNZXNNAOSSPHBX-UHFFFAOYSA-N 0 1 509.676 4.976 1 0 KJAFMN CC(C)(C)OC(=O)Nc1cccc(C(=O)NCCCCN2CCN(c3nsc4ccccc43)CC2)c1 ZINC000013747135 561727037 /nfs/dbraw/zinc/72/70/37/561727037.db2.gz RLABTUZUPMOGFQ-UHFFFAOYSA-N 0 1 509.676 4.976 1 0 KJAFMN CCc1cc(Cl)c(OC)c(C(=O)NCCCCN2CCN(c3nsc4ccccc43)CC2)c1OC ZINC000013747162 561727065 /nfs/dbraw/zinc/72/70/65/561727065.db2.gz DJJDVFVEIPWRBN-UHFFFAOYSA-N 0 1 517.095 4.862 1 0 KJAFMN CCc1cc(Cl)c(OC)c(C(=O)NCCCCN2CCN(c3nsc4ccccc43)CC2)c1O ZINC000013747197 561727016 /nfs/dbraw/zinc/72/70/16/561727016.db2.gz QPEHKOOZIPJYAU-UHFFFAOYSA-N 0 1 503.068 4.559 1 0 KJAFMN CN(C)C(=O)c1cnc2ccccc2c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1 ZINC000013764583 561728299 /nfs/dbraw/zinc/72/82/99/561728299.db2.gz ASVLTVMZMRWUDI-UHFFFAOYSA-N 0 1 515.580 4.502 1 0 KJAFMN CCCCN(CC[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)C(=O)CCC ZINC000013765580 561728379 /nfs/dbraw/zinc/72/83/79/561728379.db2.gz GZQLLPOYDZGARN-QPVYNBJUSA-N 0 1 510.631 4.694 1 0 KJAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCC1SCCS1 ZINC000013780900 561729273 /nfs/dbraw/zinc/72/92/73/561729273.db2.gz CJBDUYWFKOIDFK-YZIHRLCOSA-N 0 1 536.760 4.899 1 0 KJAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CC[C@@H]1CCCCO1 ZINC000013780901 561729313 /nfs/dbraw/zinc/72/93/13/561729313.db2.gz GNMAMXURTVIVSJ-NLJXWPIHSA-N 0 1 516.679 4.662 1 0 KJAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CC[C@H]1CCCCO1 ZINC000013780902 561729330 /nfs/dbraw/zinc/72/93/30/561729330.db2.gz GNMAMXURTVIVSJ-QUIZSENMSA-N 0 1 516.679 4.662 1 0 KJAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCC1CCOCC1 ZINC000013780903 561729266 /nfs/dbraw/zinc/72/92/66/561729266.db2.gz AOYNZEMYNLSHBX-FMGHJNRGSA-N 0 1 516.679 4.520 1 0 KJAFMN COc1ccccc1N1CCN(CCCCN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1 ZINC000013782636 561729824 /nfs/dbraw/zinc/72/98/24/561729824.db2.gz NONPAEZYCDCBMY-UHFFFAOYSA-N 0 1 507.634 4.839 1 0 KJAFMN COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(=O)Nc2cccc(C)c2C)cc1 ZINC000013800400 561730524 /nfs/dbraw/zinc/73/05/24/561730524.db2.gz UHXUKJPNFOYGKB-OFEZKSIWSA-N 0 1 502.567 4.521 1 0 KJAFMN COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(=O)Nc2ccc(C)cc2C)cc1 ZINC000013800403 561730520 /nfs/dbraw/zinc/73/05/20/561730520.db2.gz PUEQTWGTNQUURY-OFEZKSIWSA-N 0 1 502.567 4.521 1 0 KJAFMN COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(=O)Nc2cc(C)ccc2C)cc1 ZINC000013800406 561730505 /nfs/dbraw/zinc/73/05/05/561730505.db2.gz KNUFDNSKLOOTIB-OFEZKSIWSA-N 0 1 502.567 4.521 1 0 KJAFMN COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(=O)Nc2c(C)cccc2C)cc1 ZINC000013800408 561730509 /nfs/dbraw/zinc/73/05/09/561730509.db2.gz OSRCBCUYZBTKBZ-QIDLSXJSSA-N 0 1 502.567 4.521 1 0 KJAFMN COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000013800411 561730554 /nfs/dbraw/zinc/73/05/54/561730554.db2.gz ZHWQNJCSTDEVGM-QPVYNBJUSA-N 0 1 502.567 4.521 1 0 KJAFMN COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(=O)Nc2cc(C)cc(C)c2)cc1 ZINC000013800414 561730517 /nfs/dbraw/zinc/73/05/17/561730517.db2.gz LQXOOIIURWJKRN-QPVYNBJUSA-N 0 1 502.567 4.521 1 0 KJAFMN CC(=O)OCc1c(C)cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c1C ZINC000013801638 561730735 /nfs/dbraw/zinc/73/07/35/561730735.db2.gz AJDYXXCWHDGBML-UHFFFAOYSA-N 0 1 512.009 4.739 1 0 KJAFMN COC(=O)Oc1c(C)cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c1C ZINC000013801650 561730664 /nfs/dbraw/zinc/73/06/64/561730664.db2.gz JWQKBCGKPMHCKQ-UHFFFAOYSA-N 0 1 513.981 4.821 1 0 KJAFMN CC(=O)OCc1c(C)cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2noc(C)c2Cl)c1C ZINC000013801689 561730638 /nfs/dbraw/zinc/73/06/38/561730638.db2.gz ANUTZIVOORYOLE-UHFFFAOYSA-N 0 1 512.009 4.739 1 0 KJAFMN Cc1noc(NS(=O)(=O)c2ccsc2COc2cc3c(cc2Cl)OCO3)c1Br ZINC000013815650 561732017 /nfs/dbraw/zinc/73/20/17/561732017.db2.gz DTRNHYYWARQBED-UHFFFAOYSA-N 0 1 507.771 4.569 1 0 KJAFMN O=C(c1ccc(Cl)cc1)C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1 ZINC000013819800 561732490 /nfs/dbraw/zinc/73/24/90/561732490.db2.gz UKCOOKOJJMPVCG-HSZRJFAPSA-N 0 1 500.064 4.959 1 0 KJAFMN CCCCn1nc(C[C@@H](CC(=O)[O-])c2ccc3c(c2)OCO3)cc1OCCc1ccc2c([nH+]1)NCCC2 ZINC000013976917 561735912 /nfs/dbraw/zinc/73/59/12/561735912.db2.gz NQIOUHXNYUMMLV-NRFANRHFSA-N 0 1 506.603 4.588 1 0 KJAFMN Cc1cc(COc2ccc(S(=O)(=O)C[C@H](C=C3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1 ZINC000014175331 561737310 /nfs/dbraw/zinc/73/73/10/561737310.db2.gz ODPDWLUYVWCNHO-SANMLTNESA-N 0 1 551.709 4.790 1 0 KJAFMN Cc1ccccc1COC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C ZINC000014943141 561740916 /nfs/dbraw/zinc/74/09/16/561740916.db2.gz CFKNTKGMEUMOTC-OKDNLZPVSA-N 0 1 602.776 4.553 1 0 KJAFMN Cc1cccc(C)c1COC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C ZINC000014943144 561740927 /nfs/dbraw/zinc/74/09/27/561740927.db2.gz PCEGWKGFACRWOO-NWAHQLIBSA-N 0 1 616.803 4.861 1 0 KJAFMN Cc1cccc(C)c1CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C ZINC000014943145 561741017 /nfs/dbraw/zinc/74/10/17/561741017.db2.gz SNOCIZXDQHKVNO-SBLQOOQRSA-N 0 1 614.831 4.684 1 0 KJAFMN Cc1cccc(C)c1O[C@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C ZINC000014943147 561741024 /nfs/dbraw/zinc/74/10/24/561741024.db2.gz CMBBYMMNBCVVGO-OSLHAYNWSA-N 0 1 630.830 4.519 1 0 KJAFMN Cc1cccc(C)c1O[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C ZINC000014943148 561741070 /nfs/dbraw/zinc/74/10/70/561741070.db2.gz CMBBYMMNBCVVGO-BOYVGMIQSA-N 0 1 630.830 4.519 1 0 KJAFMN Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](SCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C ZINC000014943151 561741061 /nfs/dbraw/zinc/74/10/61/561741061.db2.gz FIWNNAIJMGZTNA-OKDNLZPVSA-N 0 1 632.871 4.847 1 0 KJAFMN Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](SCc2cccnc2)C[C@H]1C(=O)NC(C)(C)C ZINC000014943152 561741067 /nfs/dbraw/zinc/74/10/67/561741067.db2.gz HQARCNFWJWVJSV-OKDNLZPVSA-N 0 1 632.871 4.847 1 0 KJAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC(F)(F)F)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966488 561750004 /nfs/dbraw/zinc/75/00/04/561750004.db2.gz JJWMJWGVQCRRFZ-DEOSSOPVSA-N 0 1 537.489 4.716 1 0 KJAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC(F)(F)F)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966491 561750033 /nfs/dbraw/zinc/75/00/33/561750033.db2.gz JJWMJWGVQCRRFZ-XMMPIXPASA-N 0 1 537.489 4.716 1 0 KJAFMN O=C(NCCCN1CCN(CCCNC(=O)c2cccc3ccccc32)CC1)c1cccc2ccccc21 ZINC000019362762 561758399 /nfs/dbraw/zinc/75/83/99/561758399.db2.gz UHAKJHCEGCIVSA-UHFFFAOYSA-N 0 1 508.666 4.551 1 0 KJAFMN O=C1CC[C@](CCN2CC(N3CCCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1 ZINC000022927731 561759953 /nfs/dbraw/zinc/75/99/53/561759953.db2.gz OJBWZYNMKJKQQS-MUUNZHRXSA-N 0 1 516.513 4.850 1 0 KJAFMN O=C1CC[C@@](CCN2CC(N3CCCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1 ZINC000022927736 561759910 /nfs/dbraw/zinc/75/99/10/561759910.db2.gz OJBWZYNMKJKQQS-NDEPHWFRSA-N 0 1 516.513 4.850 1 0 KJAFMN Cc1ccccc1CN1C[C@@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CCC1=O ZINC000022927803 561759878 /nfs/dbraw/zinc/75/98/78/561759878.db2.gz IUTJVYXENVBOEH-MUUNZHRXSA-N 0 1 516.513 4.769 1 0 KJAFMN Cc1ccccc1CN1C[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CCC1=O ZINC000022927807 561759888 /nfs/dbraw/zinc/75/98/88/561759888.db2.gz IUTJVYXENVBOEH-NDEPHWFRSA-N 0 1 516.513 4.769 1 0 KJAFMN Cc1cccc(CN2C[C@@](CCN3CC(N4CCOCC4)C3)(c3ccc(Cl)c(Cl)c3)CCC2=O)c1 ZINC000022927811 561759855 /nfs/dbraw/zinc/75/98/55/561759855.db2.gz VLDSZNQLCKJCMQ-MUUNZHRXSA-N 0 1 516.513 4.769 1 0 KJAFMN Cc1cccc(CN2C[C@](CCN3CC(N4CCOCC4)C3)(c3ccc(Cl)c(Cl)c3)CCC2=O)c1 ZINC000022927815 561760125 /nfs/dbraw/zinc/76/01/25/561760125.db2.gz VLDSZNQLCKJCMQ-NDEPHWFRSA-N 0 1 516.513 4.769 1 0 KJAFMN Cc1ccc(CN2C[C@@](CCN3CC(N4CCOCC4)C3)(c3ccc(Cl)c(Cl)c3)CCC2=O)cc1 ZINC000022927819 561760061 /nfs/dbraw/zinc/76/00/61/561760061.db2.gz OXXXPXAXVJVONM-MUUNZHRXSA-N 0 1 516.513 4.769 1 0 KJAFMN Cc1ccc(CN2C[C@](CCN3CC(N4CCOCC4)C3)(c3ccc(Cl)c(Cl)c3)CCC2=O)cc1 ZINC000022927823 561760133 /nfs/dbraw/zinc/76/01/33/561760133.db2.gz OXXXPXAXVJVONM-NDEPHWFRSA-N 0 1 516.513 4.769 1 0 KJAFMN O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccc(F)cc1 ZINC000022927827 561760107 /nfs/dbraw/zinc/76/01/07/561760107.db2.gz AALWUTFIDZBLOW-HHHXNRCGSA-N 0 1 520.476 4.599 1 0 KJAFMN O=C1CC[C@@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccc(F)cc1 ZINC000022927831 561760028 /nfs/dbraw/zinc/76/00/28/561760028.db2.gz AALWUTFIDZBLOW-MHZLTWQESA-N 0 1 520.476 4.599 1 0 KJAFMN O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCCCC1 ZINC000022927843 561760100 /nfs/dbraw/zinc/76/01/00/561760100.db2.gz GUIGWNGIQKNZBN-HHHXNRCGSA-N 0 1 508.534 4.840 1 0 KJAFMN O=C1CC[C@@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCCCC1 ZINC000022927847 561760115 /nfs/dbraw/zinc/76/01/15/561760115.db2.gz GUIGWNGIQKNZBN-MHZLTWQESA-N 0 1 508.534 4.840 1 0 KJAFMN O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022932272 561760333 /nfs/dbraw/zinc/76/03/33/561760333.db2.gz FGUKVULLKASFOX-UHFFFAOYSA-N 0 1 516.645 4.847 1 0 KJAFMN O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022932282 561760322 /nfs/dbraw/zinc/76/03/22/561760322.db2.gz FSIHZKQOUQIZBS-UHFFFAOYSA-N 0 1 530.672 4.889 1 0 KJAFMN CCOC(=N)c1cc2c(cccc2OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 ZINC000022934137 561760452 /nfs/dbraw/zinc/76/04/52/561760452.db2.gz JAZXKCYAHPDUFT-VWLOTQADSA-N 0 1 513.638 4.942 1 0 KJAFMN CCOC(=N)c1cc2c(cccc2OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 ZINC000022934141 561760436 /nfs/dbraw/zinc/76/04/36/561760436.db2.gz JAZXKCYAHPDUFT-RUZDIDTESA-N 0 1 513.638 4.942 1 0 KJAFMN CN(c1ccc(NC(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1 ZINC000023254586 561761468 /nfs/dbraw/zinc/76/14/68/561761468.db2.gz WUUXQSKAAWHECK-UHFFFAOYSA-N 0 1 614.776 4.924 1 0 KJAFMN CN1CC[NH+](CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c([N-]S(=O)(=O)c4ccccc4)nc3n2)CC1 ZINC000023357790 561761753 /nfs/dbraw/zinc/76/17/53/561761753.db2.gz YLYQCDIBBXQWFP-UHFFFAOYSA-N 0 1 586.549 4.849 1 0 KJAFMN CN1CCN(CCOc2cc(F)c(C(=O)c3c(N)nc4ccc(C(=O)c5c(Cl)cccc5Cl)cn43)c(F)c2)CC1 ZINC000023357935 561762010 /nfs/dbraw/zinc/76/20/10/561762010.db2.gz DDPXHKZKKGHHCY-UHFFFAOYSA-N 0 1 588.442 4.590 1 0 KJAFMN CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)nc3c2)ccn1 ZINC000023359478 561762215 /nfs/dbraw/zinc/76/22/15/561762215.db2.gz QLGYPFBXPCFQHJ-UHFFFAOYSA-N 0 1 506.994 4.519 1 0 KJAFMN COc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)[C@H](CCc3ccccc3)C2)cc1 ZINC000025981598 561763934 /nfs/dbraw/zinc/76/39/34/561763934.db2.gz AZPRVIIDMNLACN-RUZDIDTESA-N 0 1 502.640 4.631 1 0 KJAFMN COc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)[C@@H](CCc3ccccc3)C2)cc1 ZINC000025981606 561763958 /nfs/dbraw/zinc/76/39/58/561763958.db2.gz AZPRVIIDMNLACN-VWLOTQADSA-N 0 1 502.640 4.631 1 0 KJAFMN CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)[C@H](CCc3ccccc3)C2)cc1 ZINC000025982057 561764045 /nfs/dbraw/zinc/76/40/45/561764045.db2.gz LIUNHKQLKIOFTF-HHHXNRCGSA-N 0 1 529.666 4.581 1 0 KJAFMN CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3cnc[nH]3)[C@@H](CCc3ccccc3)C2)cc1 ZINC000025982065 561764032 /nfs/dbraw/zinc/76/40/32/561764032.db2.gz LIUNHKQLKIOFTF-MHZLTWQESA-N 0 1 529.666 4.581 1 0 KJAFMN CC(C)NC(=O)N(CCN(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCN1CCOCC1 ZINC000026019201 561766642 /nfs/dbraw/zinc/76/66/42/561766642.db2.gz OZXSADUUGFAWPU-UHFFFAOYSA-N 0 1 550.773 4.520 1 0 KJAFMN CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2cccc(Cl)c2)c2ccc(OC(F)F)cc2)ccc1O ZINC000026144790 561766995 /nfs/dbraw/zinc/76/69/95/561766995.db2.gz DSEGFUSAJVUFLK-OFNKIYASSA-N 0 1 526.989 4.626 1 0 KJAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2S(=O)(=O)C(C)C)c1Cl ZINC000026146617 561767334 /nfs/dbraw/zinc/76/73/34/561767334.db2.gz UVUWLXDVDIDTJA-UHFFFAOYSA-N 0 1 532.065 4.550 1 0 KJAFMN CCCS(=O)(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl ZINC000026146664 561767336 /nfs/dbraw/zinc/76/73/36/561767336.db2.gz KPNPQTMBAQGOSY-UHFFFAOYSA-N 0 1 532.065 4.552 1 0 KJAFMN COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN3CCC[C@@H]3c3ccccn3)c2=O)c1 ZINC000026165027 561768972 /nfs/dbraw/zinc/76/89/72/561768972.db2.gz NGJKXQHQBCAGBD-HHHXNRCGSA-N 0 1 532.591 4.553 1 0 KJAFMN COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN3CCC[C@H]3c3ccccn3)c2=O)c1 ZINC000026165032 561768961 /nfs/dbraw/zinc/76/89/61/561768961.db2.gz NGJKXQHQBCAGBD-MHZLTWQESA-N 0 1 532.591 4.553 1 0 KJAFMN 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561776522 /nfs/dbraw/zinc/77/65/22/561776522.db2.gz ULIGEVVLHYBGIH-UHFFFAOYSA-N 0 1 623.242 4.879 1 0 KJAFMN CC(C)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026269396 561776851 /nfs/dbraw/zinc/77/68/51/561776851.db2.gz RWOYVLPPDFJQSW-KRCBVYEFSA-N 0 1 643.895 4.778 1 0 KJAFMN COc1cc(OC2CCN(Cc3ccncc3)CC2)ccc1C(=O)N1CCC(N2c3ccccc3COC2=O)CC1 ZINC000026274235 561777867 /nfs/dbraw/zinc/77/78/67/561777867.db2.gz MBMFZPKGMUGQHS-UHFFFAOYSA-N 0 1 556.663 4.895 1 0 KJAFMN Cc1ccc(N2C(=O)c3ccc(C(=O)NCCCN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1 ZINC000026277090 561778428 /nfs/dbraw/zinc/77/84/28/561778428.db2.gz CSXUKDQJFRHATO-UHFFFAOYSA-N 0 1 540.664 4.525 1 0 KJAFMN COc1cc(OC2CCN(Cc3cccnc3)CC2)ccc1C(=O)N1CCC(N2c3ccccc3COC2=O)CC1 ZINC000026280135 561778885 /nfs/dbraw/zinc/77/88/85/561778885.db2.gz ZXKPMCMERGPPGO-UHFFFAOYSA-N 0 1 556.663 4.895 1 0 KJAFMN CC(C)Cc1nc(-c2ccccc2)cn2c(CC(=O)NC(=O)C[C@H](O)[C@H](CC3CCCCC3)NC(=O)[C@@H](CC(C)C)NCc3ccccn3)nnc12 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ZINC000027104438 561839554 /nfs/dbraw/zinc/83/95/54/561839554.db2.gz UWTHZWYOVGNKQD-SMCANUKXSA-N 0 1 591.686 4.742 1 0 KJAFMN COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cc(N)ccc6Cl)CC5)CC4)OCCO3)cc2)cc1 ZINC000027104526 561839690 /nfs/dbraw/zinc/83/96/90/561839690.db2.gz LJROKSIGZSEBEL-UHFFFAOYSA-N 0 1 640.202 4.980 1 0 KJAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1 ZINC000027104574 561839746 /nfs/dbraw/zinc/83/97/46/561839746.db2.gz BEFLIBGMQADGKE-ORYMTKCHSA-N 0 1 678.900 4.967 1 0 KJAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1 ZINC000027104580 561839759 /nfs/dbraw/zinc/83/97/59/561839759.db2.gz BEFLIBGMQADGKE-BHSUFKTOSA-N 0 1 678.900 4.967 1 0 KJAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)CCSc1ccccn1 ZINC000027104584 561839711 /nfs/dbraw/zinc/83/97/11/561839711.db2.gz BEFLIBGMQADGKE-XHPANXIASA-N 0 1 678.900 4.967 1 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CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1 ZINC000027105055 561839806 /nfs/dbraw/zinc/83/98/06/561839806.db2.gz PKLACMNPILZKAG-DNUNIWOASA-N 0 1 697.968 4.903 1 0 KJAFMN COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cc(Cl)c(Cl)c(Cl)c2)cc1 ZINC000027105541 561839998 /nfs/dbraw/zinc/83/99/98/561839998.db2.gz RAOCKXZPQJALPA-DHLKQENFSA-N 0 1 602.924 4.910 1 0 KJAFMN COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc(N)c6Cl)CC5)CC4)OCCO3)cc2)cc1 ZINC000027105717 561840041 /nfs/dbraw/zinc/84/00/41/561840041.db2.gz MOIJGRGTLXBMOM-UHFFFAOYSA-N 0 1 640.202 4.980 1 0 KJAFMN CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1 ZINC000027179363 561841498 /nfs/dbraw/zinc/84/14/98/561841498.db2.gz PKLACMNPILZKAG-MCEBTLFFSA-N 0 1 697.968 4.903 1 0 KJAFMN C[C@H](Nc1nccc(-n2c3ccc(N4CCN(C)CC4)nc3nc2-c2ccc(F)cc2)n1)c1ccccc1 ZINC000027180668 561841708 /nfs/dbraw/zinc/84/17/08/561841708.db2.gz XUQRICHQPSQKSS-FQEVSTJZSA-N 0 1 508.605 4.942 1 0 KJAFMN COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(=O)N[C@H](c2ccccc2)C(C)C)cc1 ZINC000027185912 561842539 /nfs/dbraw/zinc/84/25/39/561842539.db2.gz DASGRKPWAFYAFD-QIJSHVLRSA-N 0 1 530.621 4.779 1 0 KJAFMN COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(=O)N[C@@H](c2ccccc2)C(C)C)cc1 ZINC000027185918 561842536 /nfs/dbraw/zinc/84/25/36/561842536.db2.gz DASGRKPWAFYAFD-MCILKKLMSA-N 0 1 530.621 4.779 1 0 KJAFMN CCc1cccc(C)c1NC(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000027192987 561843862 /nfs/dbraw/zinc/84/38/62/561843862.db2.gz JPBZOZDHBRRLBM-LFOKJVLGSA-N 0 1 516.594 4.775 1 0 KJAFMN CCC[C@@H](NC(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000027195965 561844224 /nfs/dbraw/zinc/84/42/24/561844224.db2.gz NSROWKBSRVFCCQ-WKWAFRKPSA-N 0 1 530.621 4.923 1 0 KJAFMN CCC[C@H](NC(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000027195972 561844273 /nfs/dbraw/zinc/84/42/73/561844273.db2.gz NSROWKBSRVFCCQ-FGMVWKIJSA-N 0 1 530.621 4.923 1 0 KJAFMN CC[C@@H](NC(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000027196450 561844443 /nfs/dbraw/zinc/84/44/43/561844443.db2.gz ZWURMMRAUYXFRY-CGWFDZAZSA-N 0 1 516.594 4.533 1 0 KJAFMN CC[C@H](NC(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000027196454 561844383 /nfs/dbraw/zinc/84/43/83/561844383.db2.gz ZWURMMRAUYXFRY-MVJSRWOSSA-N 0 1 516.594 4.533 1 0 KJAFMN Cc1cc(NC(=O)Cc2ccc3nc(-c4ccc(Br)s4)[nH]c3c2)ccc1N1CCOCC1=O ZINC000027212316 561847483 /nfs/dbraw/zinc/84/74/83/561847483.db2.gz GEIOUZHNIQBXPT-UHFFFAOYSA-N 0 1 525.428 4.907 1 0 KJAFMN CC(C)CCN1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1 ZINC000027216931 561848681 /nfs/dbraw/zinc/84/86/81/561848681.db2.gz 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ZINC000027433019 561859570 /nfs/dbraw/zinc/85/95/70/561859570.db2.gz QKFMQLOWHWCJRM-HNPKZYAISA-N 0 1 523.697 4.656 1 0 KJAFMN CCCN(c1ccncn1)C1CCN(C[C@H]2C[N@@H+]([C@H](CC3CCC3)C(=O)[O-])C[C@@H]2c2cccc(F)c2)CC1 ZINC000027433019 561859568 /nfs/dbraw/zinc/85/95/68/561859568.db2.gz QKFMQLOWHWCJRM-HNPKZYAISA-N 0 1 523.697 4.656 1 0 KJAFMN CCCN(c1nccc(OC)n1)C1CCN(C[C@H]2C[N@H+]([C@H](CC3CCC3)C(=O)[O-])C[C@@H]2c2cccc(F)c2)CC1 ZINC000027433971 561859743 /nfs/dbraw/zinc/85/97/43/561859743.db2.gz MHNYDKBJIRMLCL-HNPKZYAISA-N 0 1 553.723 4.664 1 0 KJAFMN CCCN(c1nccc(OC)n1)C1CCN(C[C@H]2C[N@@H+]([C@H](CC3CCC3)C(=O)[O-])C[C@@H]2c2cccc(F)c2)CC1 ZINC000027433971 561859741 /nfs/dbraw/zinc/85/97/41/561859741.db2.gz MHNYDKBJIRMLCL-HNPKZYAISA-N 0 1 553.723 4.664 1 0 KJAFMN Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12 ZINC000027434360 561859837 /nfs/dbraw/zinc/85/98/37/561859837.db2.gz XKBOADWPZLOLCO-RUZDIDTESA-N 0 1 501.381 4.630 1 0 KJAFMN Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12 ZINC000027434365 561859847 /nfs/dbraw/zinc/85/98/47/561859847.db2.gz XKBOADWPZLOLCO-VWLOTQADSA-N 0 1 501.381 4.630 1 0 KJAFMN CCCN(c1cncnc1)C1CCN(C[C@H]2C[N@H+]([C@H](CC3CCC3)C(=O)[O-])C[C@@H]2c2cccc(F)c2)CC1 ZINC000027435526 561860083 /nfs/dbraw/zinc/86/00/83/561860083.db2.gz XIUXJGLXQIZUKO-TUMTZTIRSA-N 0 1 523.697 4.656 1 0 KJAFMN CCCN(c1cncnc1)C1CCN(C[C@H]2C[N@@H+]([C@H](CC3CCC3)C(=O)[O-])C[C@@H]2c2cccc(F)c2)CC1 ZINC000027435526 561860082 /nfs/dbraw/zinc/86/00/82/561860082.db2.gz XIUXJGLXQIZUKO-TUMTZTIRSA-N 0 1 523.697 4.656 1 0 KJAFMN COCCOCCOCCOCCOCCSc1cccc(CSc2nc3ccc(N)cc3[nH]2)c1C ZINC000027436526 561860197 /nfs/dbraw/zinc/86/01/97/561860197.db2.gz NAKRTXOTURLHLW-UHFFFAOYSA-N 0 1 535.732 4.551 1 0 KJAFMN CCCN(c1ncccn1)C1CCN(C[C@H]2C[N@H+]([C@@H](C(=O)[O-])C3CCCCC3)C[C@@H]2c2ccccc2)CC1 ZINC000027436544 561860195 /nfs/dbraw/zinc/86/01/95/561860195.db2.gz PBQIQXDKWBWMSH-WIIGKZCBSA-N 0 1 519.734 4.907 1 0 KJAFMN 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0 1 549.581 4.571 1 0 KJAFMN O=C1Nc2ccccc2C(c2ccccc2F)=N[C@@H]1CNC[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O ZINC000027521477 561864036 /nfs/dbraw/zinc/86/40/36/561864036.db2.gz IQUPPIPPEALLIN-HNRBIFIRSA-N 0 1 549.581 4.571 1 0 KJAFMN O=C1Nc2ccccc2C(c2ccccc2F)=N[C@@H]1CNC[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O ZINC000027521480 561864010 /nfs/dbraw/zinc/86/40/10/561864010.db2.gz IQUPPIPPEALLIN-VSGBNLITSA-N 0 1 549.581 4.571 1 0 KJAFMN CCOC(=O)N(C(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)c1c(C)cc(C)c(O)c1C ZINC000027523075 561864726 /nfs/dbraw/zinc/86/47/26/561864726.db2.gz SXOLLDZCCFQLAV-UHFFFAOYSA-N 0 1 528.008 4.933 1 0 KJAFMN S=C(NCCCc1cnc[nH]1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 ZINC000027523215 561864906 /nfs/dbraw/zinc/86/49/06/561864906.db2.gz ZGCGQHXDUDCCCX-UHFFFAOYSA-N 0 1 542.334 4.978 1 0 KJAFMN O=C(NCCCc1cnc[nH]1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 ZINC000027524295 561865534 /nfs/dbraw/zinc/86/55/34/561865534.db2.gz MROIMDQJEATEJZ-UHFFFAOYSA-N 0 1 526.266 4.813 1 0 KJAFMN S=C(NCCc1cnc[nH]1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 ZINC000027525511 561865996 /nfs/dbraw/zinc/86/59/96/561865996.db2.gz MIKPOPGCYPLJSP-UHFFFAOYSA-N 0 1 528.307 4.587 1 0 KJAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(CNC(=O)OCc2ccccc2)cc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O ZINC000027550561 561867905 /nfs/dbraw/zinc/86/79/05/561867905.db2.gz LUNVLERFNLHUJJ-RHAMUZCRSA-N 0 1 708.856 4.843 1 0 KJAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(CNC(=O)CCc2nc3ccccc3[nH]2)cc1)C(=O)N[C@@H](CO)c1ccccc1 ZINC000027552182 561868185 /nfs/dbraw/zinc/86/81/85/561868185.db2.gz ZTQUTWRTAGPZNP-WUELQPERSA-N 0 1 734.898 4.617 1 0 KJAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(CNC(=O)CCc2nc3ccccc3[nH]2)cc1)C(=O)N[C@H](CO)c1ccccc1 ZINC000027552185 561868158 /nfs/dbraw/zinc/86/81/58/561868158.db2.gz ZTQUTWRTAGPZNP-BGZPVFPPSA-N 0 1 734.898 4.617 1 0 KJAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(CNC(=O)Nc2ccccc2)cc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O ZINC000027555187 561869338 /nfs/dbraw/zinc/86/93/38/561869338.db2.gz BINOTCGOOKKVGX-YQYWCZHNSA-N 0 1 693.845 4.738 1 0 KJAFMN O=C(N[C@H](COCc1ccccc1)CN1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000027556809 561869768 /nfs/dbraw/zinc/86/97/68/561869768.db2.gz UCTUSCULLMPPTK-BYCWZPCPSA-N 0 1 501.715 4.722 1 0 KJAFMN CCCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc2cc3ncn(Cc4ccc(Cl)cc4)c3cc2c(=O)[nH]1 ZINC000027558266 561869978 /nfs/dbraw/zinc/86/99/78/561869978.db2.gz CJARGMIUILVFOW-JOCHJYFZSA-N 0 1 621.163 4.755 1 0 KJAFMN COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3C)cc2)cc1N1CCN(C)CC1 ZINC000027564210 561871654 /nfs/dbraw/zinc/87/16/54/561871654.db2.gz JKUCDLNLWFSEAR-UHFFFAOYSA-N 0 1 533.654 4.582 1 0 KJAFMN CC(C)SC[C@H](O)[C@H](CCC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000027624477 561872876 /nfs/dbraw/zinc/87/28/76/561872876.db2.gz SOTZDMBUIDTGCD-KRCBVYEFSA-N 0 1 643.895 4.921 1 0 KJAFMN CCOP(=O)(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OCC ZINC000027625982 561873067 /nfs/dbraw/zinc/87/30/67/561873067.db2.gz NRPBAVWIOYZNFJ-KRCBVYEFSA-N 0 1 691.807 4.655 1 0 KJAFMN Cc1cc(C)c(C[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@@H](O)CSC(C)C)c(C)c1 ZINC000027627222 561873188 /nfs/dbraw/zinc/87/31/88/561873188.db2.gz ZFMKNLNUYLHVEH-YDPTYEFTSA-N 0 1 665.901 4.728 1 0 KJAFMN [NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(C(=O)c3ccccc3)c2)c(I)c1)C(=O)[O-] ZINC000027627534 561873409 /nfs/dbraw/zinc/87/34/09/561873409.db2.gz QBHZYMFLRMHCJC-SFHVURJKSA-N 0 1 629.188 4.579 1 0 KJAFMN [NH3+][C@H](Cc1cc(I)c(Oc2ccc(O)c(C(=O)c3ccccc3)c2)c(I)c1)C(=O)[O-] ZINC000027627539 561873383 /nfs/dbraw/zinc/87/33/83/561873383.db2.gz QBHZYMFLRMHCJC-GOSISDBHSA-N 0 1 629.188 4.579 1 0 KJAFMN COc1ccc(C[N@@H+](Cc2cc(OC)c(OC)c(OC)c2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000027645438 561875772 /nfs/dbraw/zinc/87/57/72/561875772.db2.gz LNOAJWXBYDIVDO-VWLOTQADSA-N 0 1 504.583 4.900 1 0 KJAFMN COc1ccc(C[N@@H+](Cc2cc(OC)c(OC)c(OC)c2)[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000027645444 561875812 /nfs/dbraw/zinc/87/58/12/561875812.db2.gz LNOAJWXBYDIVDO-RUZDIDTESA-N 0 1 504.583 4.900 1 0 KJAFMN COc1c(I)cc(C[C@@H]2[NH2+]CCc3c(Br)c([O-])ccc32)cc1I ZINC000027656488 561877674 /nfs/dbraw/zinc/87/76/74/561877674.db2.gz WWUKDSVQJLPEJM-AWEZNQCLSA-N 0 1 600.032 4.802 1 0 KJAFMN COc1c(I)cc(C[C@H]2[NH2+]CCc3c(Br)c([O-])ccc32)cc1I ZINC000027656490 561877642 /nfs/dbraw/zinc/87/76/42/561877642.db2.gz WWUKDSVQJLPEJM-CQSZACIVSA-N 0 1 600.032 4.802 1 0 KJAFMN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCCC4)n3)c(F)c2)CC1 ZINC000027733817 561881551 /nfs/dbraw/zinc/88/15/51/561881551.db2.gz ZYECDSFAIRQISQ-JOCHJYFZSA-N 0 1 581.689 4.713 1 0 KJAFMN COc1ccc(C(=O)N[C@H](C)C(=O)N2CCCN(CCCOc3ccc(-c4noc(CC5CCCC5)n4)c(F)c3)CC2)cc1 ZINC000027735681 561881844 /nfs/dbraw/zinc/88/18/44/561881844.db2.gz NFAZKKMRAFRYGN-HSZRJFAPSA-N 0 1 607.727 4.739 1 0 KJAFMN CC(C)[C@@H](NC(=O)OC(C)(C)C)c1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1 ZINC000027736777 561882041 /nfs/dbraw/zinc/88/20/41/561882041.db2.gz QPBWMZAPPPAVNA-AJTFRIOCSA-N 0 1 656.756 4.812 1 0 KJAFMN CC(C)[C@H](NC(=O)OC(C)(C)C)c1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1 ZINC000027736784 561882056 /nfs/dbraw/zinc/88/20/56/561882056.db2.gz QPBWMZAPPPAVNA-AMGIVPHBSA-N 0 1 656.756 4.812 1 0 KJAFMN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CCCCC4)n3)c(F)c2)CC1 ZINC000027736831 561882022 /nfs/dbraw/zinc/88/20/22/561882022.db2.gz UYRJATNVESIING-OAQYLSRUSA-N 0 1 567.662 4.638 1 0 KJAFMN CC(C)CCC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027737123 561882013 /nfs/dbraw/zinc/88/20/13/561882013.db2.gz NPOXRVVTJDQJOG-HSZRJFAPSA-N 0 1 571.738 4.853 1 0 KJAFMN C[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027743365 561882781 /nfs/dbraw/zinc/88/27/81/561882781.db2.gz XJRXDJKXSDLZCA-JOCHJYFZSA-N 0 1 595.691 4.869 1 0 KJAFMN C[C@@H](NC(=O)CC(C)(C)C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027744044 561882764 /nfs/dbraw/zinc/88/27/64/561882764.db2.gz UGJHGPVSUBYPSF-JOCHJYFZSA-N 0 1 571.738 4.853 1 0 KJAFMN CCCCC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027744252 561882741 /nfs/dbraw/zinc/88/27/41/561882741.db2.gz OQJFTCCJWPTBBU-JOCHJYFZSA-N 0 1 557.711 4.607 1 0 KJAFMN CC(C)(C)NC(=O)c1ccccc1SC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc2ccccc2n1 ZINC000027843061 561885331 /nfs/dbraw/zinc/88/53/31/561885331.db2.gz WUKJEFNPEGTCHI-OWHBQTKESA-N 0 1 664.832 4.708 1 0 KJAFMN [NH3+][C@H](Cc1cc(I)c(Oc2cc(Br)c(O)c(Br)c2)c(I)c1)C(=O)[O-] ZINC000027873526 561888485 /nfs/dbraw/zinc/88/84/85/561888485.db2.gz VYKUVPUUTYTWLY-GFCCVEGCSA-N 0 1 682.872 4.873 1 0 KJAFMN O=C(c1ccc(O)c(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000027880503 561889050 /nfs/dbraw/zinc/88/90/50/561889050.db2.gz BDCSQZCFFDGRCJ-UHFFFAOYSA-N 0 1 539.463 4.624 1 0 KJAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1Cc1ccccc1 ZINC000027982172 561891815 /nfs/dbraw/zinc/89/18/15/561891815.db2.gz BJHRGIVVJRVBQV-DITALETJSA-N 0 1 587.724 4.547 1 0 KJAFMN CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1Cc2ccccc2C[C@H](N)C1=O)C(C)C ZINC000027986254 561892227 /nfs/dbraw/zinc/89/22/27/561892227.db2.gz ATPBQJUSFYKOML-XDIGFQIYSA-N 0 1 598.873 4.852 1 0 KJAFMN COc1cc(C(=O)N2CO[C@](CCN3CCN(c4ccccn4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC ZINC000027994239 561893580 /nfs/dbraw/zinc/89/35/80/561893580.db2.gz YIKQIZZOMKFKOQ-PMERELPUSA-N 0 1 601.531 4.952 1 0 KJAFMN O=C(c1cccc2cccnc21)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1 ZINC000027996951 561893946 /nfs/dbraw/zinc/89/39/46/561893946.db2.gz BWMKIVQRZVFYNH-UHFFFAOYSA-N 0 1 599.709 4.944 1 0 KJAFMN O=C(c1cccc2ncccc21)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1 ZINC000027996959 561893896 /nfs/dbraw/zinc/89/38/96/561893896.db2.gz LDKQMVNAADRXLY-UHFFFAOYSA-N 0 1 599.709 4.944 1 0 KJAFMN CCCC[NH+]1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccccc3OC)cc2)C(=O)[O-])(S(=O)(=O)c2ccccc2)CC1 ZINC000027997919 561894176 /nfs/dbraw/zinc/89/41/76/561894176.db2.gz MOTXXRASOGAEQI-NDEPHWFRSA-N 0 1 578.731 4.583 1 0 KJAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(C2CCCCC2)C1=O ZINC000028003948 561895198 /nfs/dbraw/zinc/89/51/98/561895198.db2.gz PRTZELVVYWACOX-LJADHVKFSA-N 0 1 706.929 4.570 1 0 KJAFMN COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccccc3)CC[NH+](C(C)(C)C)CC2)C(=O)[O-])cc1 ZINC000028004904 561895352 /nfs/dbraw/zinc/89/53/52/561895352.db2.gz MBRSCYVIFIHNTQ-MHZLTWQESA-N 0 1 578.731 4.581 1 0 KJAFMN CN1CCC[C@@H](OC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)C1 ZINC000028005772 561895512 /nfs/dbraw/zinc/89/55/12/561895512.db2.gz IBLLBUYPYLZUSC-ZJSXRUAMSA-N 0 1 533.898 4.534 1 0 KJAFMN CN1CCC[C@H](OC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)C1 ZINC000028005776 561895503 /nfs/dbraw/zinc/89/55/03/561895503.db2.gz IBLLBUYPYLZUSC-XUZZJYLKSA-N 0 1 533.898 4.534 1 0 KJAFMN CCCc1cc2c(cc1OCc1sccc1S(=O)(=O)Nc1onc(C)c1Br)OCO2 ZINC000028016590 561897477 /nfs/dbraw/zinc/89/74/77/561897477.db2.gz IISLJISTBMPEAA-UHFFFAOYSA-N 0 1 515.407 4.868 1 0 KJAFMN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc3ccccc3c1)N(C)[C@@H]2c1ccc2ccccc2c1 ZINC000028108380 561902674 /nfs/dbraw/zinc/90/26/74/561902674.db2.gz LYVQZPNNQFAZIO-CUTKCQJKSA-N 0 1 536.628 4.554 1 0 KJAFMN Cc1cccc(C)c1CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1 ZINC000028114259 561903518 /nfs/dbraw/zinc/90/35/18/561903518.db2.gz AJHSIXVBBILTDG-OXSNFKKISA-N 0 1 612.859 4.719 1 0 KJAFMN Cc1ccc(Cl)c(O[C@@H](Cc2ccccc2)[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028135437 561906444 /nfs/dbraw/zinc/90/64/44/561906444.db2.gz FBQUGLKXRXJVGZ-XCZPVHLTSA-N 0 1 506.046 4.980 1 0 KJAFMN Cc1ccc(Cl)c(O[C@H](Cc2ccccc2)[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028135443 561906462 /nfs/dbraw/zinc/90/64/62/561906462.db2.gz FBQUGLKXRXJVGZ-XTEPFMGCSA-N 0 1 506.046 4.980 1 0 KJAFMN Cc1ccc(Cl)c(O[C@@H](Cc2ccccc2)[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028135449 561906457 /nfs/dbraw/zinc/90/64/57/561906457.db2.gz FBQUGLKXRXJVGZ-IAPPQJPRSA-N 0 1 506.046 4.980 1 0 KJAFMN Cc1ccc(Cl)c(O[C@H](Cc2ccccc2)[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028135456 561906439 /nfs/dbraw/zinc/90/64/39/561906439.db2.gz FBQUGLKXRXJVGZ-IXCJQBJRSA-N 0 1 506.046 4.980 1 0 KJAFMN O=C([O-])[C@@H](CC1CC1)[N@H+]1C[C@H](C[NH+]2CCC(CC[P@](=O)([O-])c3ccccc3)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028236290 561909772 /nfs/dbraw/zinc/90/97/72/561909772.db2.gz WDNJDEHYMQIMMS-RFYMFKDESA-N 0 1 542.632 4.792 1 0 KJAFMN CC(C)[C@H](C(=O)[O-])[N@H+]1C[C@H](CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1 ZINC000028236996 561909953 /nfs/dbraw/zinc/90/99/53/561909953.db2.gz 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/nfs/dbraw/zinc/96/71/07/561967107.db2.gz SQTLEUFZUIDUFR-RUZDIDTESA-N 0 1 535.069 4.830 1 0 KJAFMN CN(Cc1cc2c(s1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C)C[C@H](O)c1c[nH]c2ccccc21 ZINC000028822504 561967104 /nfs/dbraw/zinc/96/71/04/561967104.db2.gz SQTLEUFZUIDUFR-VWLOTQADSA-N 0 1 535.069 4.830 1 0 KJAFMN Cc1c(CN(C)[C@@H](CO)Cc2ccccc2)sc2c1n(C)cc(C(=O)NCc1ccc(Cl)cc1)c2=O ZINC000028822535 561967134 /nfs/dbraw/zinc/96/71/34/561967134.db2.gz JXCAHVPPVPTQRV-JOCHJYFZSA-N 0 1 524.086 4.527 1 0 KJAFMN Cc1c(CN(C)[C@H](CO)Cc2ccccc2)sc2c1n(C)cc(C(=O)NCc1ccc(Cl)cc1)c2=O ZINC000028822536 561967179 /nfs/dbraw/zinc/96/71/79/561967179.db2.gz JXCAHVPPVPTQRV-QFIPXVFZSA-N 0 1 524.086 4.527 1 0 KJAFMN CC(=O)Nc1cccc([C@H](O)CN(C)Cc2sc3c(c2C)n(C)cc(C(=O)NCc2ccc(Cl)cc2)c3=O)c1 ZINC000028822555 561967371 /nfs/dbraw/zinc/96/73/71/561967371.db2.gz HTSVOAFCEWPZJO-XMMPIXPASA-N 0 1 567.111 4.616 1 0 KJAFMN CC(=O)Nc1cccc([C@@H](O)CN(C)Cc2sc3c(c2C)n(C)cc(C(=O)NCc2ccc(Cl)cc2)c3=O)c1 ZINC000028822556 561967333 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C[C@@H]1COC[C@H](C)N1Cc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 ZINC000029047254 561993339 /nfs/dbraw/zinc/99/33/39/561993339.db2.gz PHTTXEWJAVGJAX-VDZJOXJSSA-N 0 1 534.607 4.799 1 0 KJAFMN O=C(CCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000029123489 561996836 /nfs/dbraw/zinc/99/68/36/561996836.db2.gz DQDCPCBHMSWWKP-UHFFFAOYSA-N 0 1 550.490 4.911 1 0 KJAFMN C[C@H]1C[N@@H+](C[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC[C@@]1(C)c1cccc(O)c1 ZINC000029126344 561998579 /nfs/dbraw/zinc/99/85/79/561998579.db2.gz SRDVMFLKEOZHGC-BIPWTBDMSA-N 0 1 514.666 4.663 1 0 KJAFMN C[C@H]1C[N@@H+](CCC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CC[C@@]1(C)c1cccc(O)c1 ZINC000029126548 561998708 /nfs/dbraw/zinc/99/87/08/561998708.db2.gz KSBKSXFVNXPLNA-PKSNBKSCSA-N 0 1 500.639 4.861 1 0 KJAFMN Cn1c2cc(CCCCN3CCOCC3)c(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000029126852 561999008 /nfs/dbraw/zinc/99/90/08/561999008.db2.gz ZPHXRUNWRGJFDV-UHFFFAOYSA-N 0 1 518.013 4.896 1 0 KJAFMN Nc1nn(CCO)c2nc(-c3ccc(CN4CCC(n5c6ccccc6[nH]c5=O)CC4)cc3)c(-c3ccccc3)cc12 ZINC000029126872 561998996 /nfs/dbraw/zinc/99/89/96/561998996.db2.gz YRJDTLJIZXAPEA-UHFFFAOYSA-N 0 1 559.674 4.820 1 0 KJAFMN O=C1NC(=O)c2c1c1c(cc2-c2ccccc2Cl)[nH]c2cc(CCCCN3CCOCC3)c(O)cc21 ZINC000029126938 561999156 /nfs/dbraw/zinc/99/91/56/561999156.db2.gz XGLYUVWSAYIXMW-UHFFFAOYSA-N 0 1 503.986 4.886 1 0 KJAFMN Cc1ccc(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)cn1 ZINC000029127061 561999427 /nfs/dbraw/zinc/99/94/27/561999427.db2.gz YROMCCIDISNCOF-UHFFFAOYSA-N 0 1 502.566 4.929 1 0 KJAFMN Cc1ncccc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)n1C ZINC000029127062 561999437 /nfs/dbraw/zinc/99/94/37/561999437.db2.gz IQFXDOJWHPEPAA-UHFFFAOYSA-N 0 1 502.566 4.929 1 0 KJAFMN Cn1c2cc(S(=O)(=O)CCC[NH+]3CCCC3)c([O-])cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000029127503 561999917 /nfs/dbraw/zinc/99/99/17/561999917.db2.gz CAJABNJZFXQFQH-UHFFFAOYSA-N 0 1 552.052 4.501 1 0 KJAFMN CN1CCN(C[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)CC1 ZINC000029128111 562000608 /nfs/dbraw/zinc/00/06/08/562000608.db2.gz CRNBLUOPQLCADK-YTTGMZPUSA-N 0 1 577.770 4.577 1 0 KJAFMN C[NH+]1CCN(Cc2ccc(-c3ccc(CCC(=O)c4ncc(-c5cccc(C(=O)[O-])n5)o4)cc3)cc2)CC1 ZINC000029136082 562004677 /nfs/dbraw/zinc/00/46/77/562004677.db2.gz JMNFMTDESAZLRL-UHFFFAOYSA-N 0 1 510.594 4.665 1 0 KJAFMN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3cccc(Cl)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029202917 562004778 /nfs/dbraw/zinc/00/47/78/562004778.db2.gz PRGFQFIIJRHFIM-QNMIOERPSA-N 0 1 523.969 4.557 1 0 KJAFMN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3ccc(C(F)(F)F)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029205847 562005188 /nfs/dbraw/zinc/00/51/88/562005188.db2.gz DWKOBIPGIHYBBK-QNMIOERPSA-N 0 1 557.521 4.923 1 0 KJAFMN CCCCCc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1 ZINC000029220766 562007065 /nfs/dbraw/zinc/00/70/65/562007065.db2.gz IOGUTFPQVFMFNM-SANMLTNESA-N 0 1 535.670 4.531 1 0 KJAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(COc3ccc(F)cc3)no2)cc1 ZINC000029220939 562007213 /nfs/dbraw/zinc/00/72/13/562007213.db2.gz VUBVDTJIMAQHEL-NDEPHWFRSA-N 0 1 589.649 4.516 1 0 KJAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(COc3ccc(F)c(F)c3)no2)cc1 ZINC000029221610 562007358 /nfs/dbraw/zinc/00/73/58/562007358.db2.gz QVHQWXKVOOHROG-NDEPHWFRSA-N 0 1 607.639 4.655 1 0 KJAFMN CC(C)CCCc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1 ZINC000029222177 562007283 /nfs/dbraw/zinc/00/72/83/562007283.db2.gz NBNRSFFDMVCNEX-MHZLTWQESA-N 0 1 549.697 4.777 1 0 KJAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(F)cc3)n2)cc1 ZINC000029222198 562007378 /nfs/dbraw/zinc/00/73/78/562007378.db2.gz MLCHPVHJKNLRMJ-NDEPHWFRSA-N 0 1 573.650 4.528 1 0 KJAFMN CCCCCCc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1 ZINC000029222568 562007487 /nfs/dbraw/zinc/00/74/87/562007487.db2.gz TVOUXLLNJXDHQR-MHZLTWQESA-N 0 1 549.697 4.921 1 0 KJAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)cc1 ZINC000029222939 562007476 /nfs/dbraw/zinc/00/74/76/562007476.db2.gz SBACQNMIKWVEKA-NDEPHWFRSA-N 0 1 573.650 4.528 1 0 KJAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc(F)c(F)c3)no2)cc1 ZINC000029222956 562007480 /nfs/dbraw/zinc/00/74/80/562007480.db2.gz OMHTUKCBMNBXBB-NDEPHWFRSA-N 0 1 591.640 4.667 1 0 KJAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc(F)cc3)no2)cc1 ZINC000029223834 562007730 /nfs/dbraw/zinc/00/77/30/562007730.db2.gz UTZXUJPJYMGIIJ-NDEPHWFRSA-N 0 1 573.650 4.528 1 0 KJAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)cc3)n2)cc1 ZINC000029223878 562007728 /nfs/dbraw/zinc/00/77/28/562007728.db2.gz YSJZVTFHHMATEW-NDEPHWFRSA-N 0 1 589.649 4.516 1 0 KJAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(F)c(F)c3)n2)cc1 ZINC000029224027 562007725 /nfs/dbraw/zinc/00/77/25/562007725.db2.gz IGERMRCCCAUOJJ-NDEPHWFRSA-N 0 1 591.640 4.667 1 0 KJAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(COc3ccc(F)c(F)c3)n2)cc1 ZINC000029225382 562008001 /nfs/dbraw/zinc/00/80/01/562008001.db2.gz LJGZBXGXTXKHNC-NDEPHWFRSA-N 0 1 607.639 4.655 1 0 KJAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cc(F)c(F)c(F)c3)n2)cc1 ZINC000029226070 562008194 /nfs/dbraw/zinc/00/81/94/562008194.db2.gz CICBQAJZSVDNQP-MHZLTWQESA-N 0 1 609.630 4.806 1 0 KJAFMN O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCN1CCN(c2nsc3ccccc32)CC1 ZINC000029248518 562011056 /nfs/dbraw/zinc/01/10/56/562011056.db2.gz MWYWEZQRISXVNW-UHFFFAOYSA-N 0 1 524.690 4.944 1 0 KJAFMN O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CCC(=O)N2CCNCC2)C1=O)NCc1cccc2ccccc21 ZINC000029390420 562017125 /nfs/dbraw/zinc/01/71/25/562017125.db2.gz KZLZDUDTNDAOLI-VAVYLYDRSA-N 0 1 585.557 4.618 1 0 KJAFMN O=C([O-])[C@H](Cn1cc(CCc2ccccc2)c(N2CCC(CNc3[nH]c4ccccc4[nH+]3)CC2)nc1=O)NC(=O)OCc1ccccc1 ZINC000029406972 562020803 /nfs/dbraw/zinc/02/08/03/562020803.db2.gz FQTMTTZENZSMQU-HKBQPEDESA-N 0 1 649.752 4.613 1 0 KJAFMN CCCCc1[nH+]cc(C(=O)[O-])n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)OC)cc1 ZINC000029412355 562022084 /nfs/dbraw/zinc/02/20/84/562022084.db2.gz HHJGMYHIEKPIRE-VWLOTQADSA-N 0 1 528.609 4.983 1 0 KJAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCSCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000029412623 562022111 /nfs/dbraw/zinc/02/21/11/562022111.db2.gz ZFGRKMRYECPSSS-AIIVFDHXSA-N 0 1 689.919 4.934 1 0 KJAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCSCC2)cc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000029412626 562022068 /nfs/dbraw/zinc/02/20/68/562022068.db2.gz ZFGRKMRYECPSSS-AACMMHMGSA-N 0 1 689.919 4.934 1 0 KJAFMN CCCOC(=O)N[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C ZINC000029462038 562023243 /nfs/dbraw/zinc/02/32/43/562023243.db2.gz KPSREJUIWGMDLW-ZTTXAYQISA-N 0 1 712.933 4.940 1 0 KJAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000029462254 562023264 /nfs/dbraw/zinc/02/32/64/562023264.db2.gz GTKXWDRHECRXIZ-VCPMIQRASA-N 0 1 671.879 4.772 1 0 KJAFMN CN(C)C(=O)Cc1cc(Br)c([O-])c(-c2[nH]c3ccc(C(N)=[NH2+])cc3c2Cc2ccccc2)c1 ZINC000029477316 562026646 /nfs/dbraw/zinc/02/66/46/562026646.db2.gz OWGBZUAZGHDJGM-UHFFFAOYSA-N 0 1 505.416 4.809 1 0 KJAFMN CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1)N(C)C ZINC000029481503 562027322 /nfs/dbraw/zinc/02/73/22/562027322.db2.gz PUFFERRQUTYALU-LQJZCPKCSA-N 0 1 570.778 4.614 1 0 KJAFMN CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@H](c2nn[nH]n2)O3)ccc(C(C)=O)c1O ZINC000029485211 562028150 /nfs/dbraw/zinc/02/81/50/562028150.db2.gz DCVYHNJBDHAQJR-XMMPIXPASA-N 0 1 522.602 4.957 1 0 KJAFMN CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@@H](c2nn[nH]n2)O3)ccc(C(C)=O)c1O ZINC000029485214 562028105 /nfs/dbraw/zinc/02/81/05/562028105.db2.gz DCVYHNJBDHAQJR-DEOSSOPVSA-N 0 1 522.602 4.957 1 0 KJAFMN CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](CNCc3ccc(Cl)c(Cl)c3)NCc3ccccc3)CC2)c2ccccc21 ZINC000029485672 562028233 /nfs/dbraw/zinc/02/82/33/562028233.db2.gz GEEALAPMSFLPLQ-HHHXNRCGSA-N 0 1 601.600 4.581 1 0 KJAFMN CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](CNCc3ccc(Cl)c(Cl)c3)NCc3ccccc3)CC2)c2ccccc21 ZINC000029485677 562028237 /nfs/dbraw/zinc/02/82/37/562028237.db2.gz GEEALAPMSFLPLQ-MHZLTWQESA-N 0 1 601.600 4.581 1 0 KJAFMN CN(Cc1ccc(Cl)c(Cl)c1)C[C@@H](NCc1ccccc1)C(=O)N1CCC2(CN(S(C)(=O)=O)c3ccccc32)CC1 ZINC000029488495 562028964 /nfs/dbraw/zinc/02/89/64/562028964.db2.gz JUCCJJMYIFPLSB-MUUNZHRXSA-N 0 1 615.627 4.924 1 0 KJAFMN CN(Cc1ccc(Cl)c(Cl)c1)C[C@H](NCc1ccccc1)C(=O)N1CCC2(CN(S(C)(=O)=O)c3ccccc32)CC1 ZINC000029488498 562028978 /nfs/dbraw/zinc/02/89/78/562028978.db2.gz JUCCJJMYIFPLSB-NDEPHWFRSA-N 0 1 615.627 4.924 1 0 KJAFMN CS(=O)(=O)NCC1(c2ccccc2)CCN(C(=O)[C@H](COCc2ccc(Cl)c(Cl)c2)NCc2ccccc2)CC1 ZINC000029545502 562029694 /nfs/dbraw/zinc/02/96/94/562029694.db2.gz CDDNZYHWARLMKA-NDEPHWFRSA-N 0 1 604.600 4.778 1 0 KJAFMN CC(=O)c1ccc(OC[C@@H](O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000029566047 562034491 /nfs/dbraw/zinc/03/44/91/562034491.db2.gz WSIORDLGIWQZTD-SANMLTNESA-N 0 1 516.617 4.743 1 0 KJAFMN CC(=O)c1ccc(OC[C@H](O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000029566051 562034458 /nfs/dbraw/zinc/03/44/58/562034458.db2.gz WSIORDLGIWQZTD-AREMUKBSSA-N 0 1 516.617 4.743 1 0 KJAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccccn3)cs2)cc1 ZINC000029568147 562034789 /nfs/dbraw/zinc/03/47/89/562034789.db2.gz OPZGSCRXDKKBJQ-NDEPHWFRSA-N 0 1 557.701 4.934 1 0 KJAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccnc3)cs2)cc1 ZINC000029568151 562034777 /nfs/dbraw/zinc/03/47/77/562034777.db2.gz BUWGPRARTGCDQE-NDEPHWFRSA-N 0 1 557.701 4.934 1 0 KJAFMN COc1ccc(C(=O)OCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000029568857 562035001 /nfs/dbraw/zinc/03/50/01/562035001.db2.gz JUMZPZOSZBGRGN-UHFFFAOYSA-N 0 1 502.590 4.966 1 0 KJAFMN CC(=O)NCCCCCc1csc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)n1 ZINC000029570315 562035439 /nfs/dbraw/zinc/03/54/39/562035439.db2.gz PFUQHECIXMHSSX-PMERELPUSA-N 0 1 607.802 4.721 1 0 KJAFMN COc1ccc(C(OCC[N@H+]2CCC[C@@H]2CC(=O)[O-])(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000033974051 562037859 /nfs/dbraw/zinc/03/78/59/562037859.db2.gz LVXQSLPHTYSBIW-RUZDIDTESA-N 0 1 505.611 4.960 1 0 in-vitro KJAFMN O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3sc(Br)cc32)CC1 ZINC000034186864 562038382 /nfs/dbraw/zinc/03/83/82/562038382.db2.gz DRRBJWHZVHKSCN-UHFFFAOYSA-N 0 1 523.522 4.969 1 0 KJAFMN COc1ccc(NC(=O)c2cc(Cl)cc([O-])c2NC(=O)c2ccc(N3CCC[N@@H+](C)CC3)cc2)cc1 ZINC000034314487 562038731 /nfs/dbraw/zinc/03/87/31/562038731.db2.gz OQTOLUNCQBFIQW-UHFFFAOYSA-N 0 1 509.006 4.701 1 0 KJAFMN CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCC3=CCCCC3)c(=O)c2c1 ZINC000034860624 562043793 /nfs/dbraw/zinc/04/37/93/562043793.db2.gz SLMDRLHAAXCTAB-UHFFFAOYSA-N 0 1 500.020 4.627 1 0 KJAFMN CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c(Cl)c1 ZINC000035836711 562045491 /nfs/dbraw/zinc/04/54/91/562045491.db2.gz LXEUJQNDOXTGHH-NRFANRHFSA-N 0 1 522.496 4.842 1 0 KJAFMN CC(C)(C)c1nc(N2CCN(CCCCn3ccc(C(F)(F)F)cc3=O)CC2)cc(C(F)(F)F)n1 ZINC000036089310 562046943 /nfs/dbraw/zinc/04/69/43/562046943.db2.gz QAWQNXXSPFROGF-UHFFFAOYSA-N 0 1 505.507 4.576 1 0 KJAFMN CCN(Cc1ccccc1)C(=O)NCCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1 ZINC000036089320 562046932 /nfs/dbraw/zinc/04/69/32/562046932.db2.gz ZZXVDSCUNRLYPT-UHFFFAOYSA-N 0 1 520.644 4.927 1 0 KJAFMN CC(C)(C)c1nc(N2CCN(CCCCn3cc(C(F)(F)F)ccc3=O)CC2)cc(C(F)(F)F)n1 ZINC000036089338 562046913 /nfs/dbraw/zinc/04/69/13/562046913.db2.gz BLTHFABFQPUZNT-UHFFFAOYSA-N 0 1 505.507 4.576 1 0 KJAFMN O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccncc1 ZINC000036126673 562047605 /nfs/dbraw/zinc/04/76/05/562047605.db2.gz RMXXLBXAQDDMHW-UHFFFAOYSA-N 0 1 503.002 4.903 1 0 KJAFMN O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccccn1 ZINC000036126674 562047642 /nfs/dbraw/zinc/04/76/42/562047642.db2.gz XKVMOBBNFSXUMW-UHFFFAOYSA-N 0 1 503.002 4.903 1 0 KJAFMN CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1 ZINC000036126689 562047591 /nfs/dbraw/zinc/04/75/91/562047591.db2.gz SCXSQUUTGCWHFU-WJOKGBTCSA-N 0 1 632.795 4.849 1 0 investigational KJAFMN COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(CC(C)C)CC3)cn2)c(F)c1 ZINC000036161458 562048759 /nfs/dbraw/zinc/04/87/59/562048759.db2.gz XWIQLYZWDVAJFF-UHFFFAOYSA-N 0 1 522.596 4.839 1 0 KJAFMN CC[C@@H](C)N1CCN(C(=O)c2ccc(NCc3ccc(-c4cccc(F)c4C(=O)OC)cc3F)nc2)CC1 ZINC000036161488 562048748 /nfs/dbraw/zinc/04/87/48/562048748.db2.gz TXCQAQYYRPLPMQ-LJQANCHMSA-N 0 1 522.596 4.982 1 0 KJAFMN CC[C@H](C)N1CCN(C(=O)c2ccc(NCc3ccc(-c4cccc(F)c4C(=O)OC)cc3F)nc2)CC1 ZINC000036161493 562048792 /nfs/dbraw/zinc/04/87/92/562048792.db2.gz TXCQAQYYRPLPMQ-IBGZPJMESA-N 0 1 522.596 4.982 1 0 KJAFMN COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(CC4CC4)CC3)cn2)c(F)c1 ZINC000036161525 562048738 /nfs/dbraw/zinc/04/87/38/562048738.db2.gz WBTMJUOEQZVHQI-UHFFFAOYSA-N 0 1 520.580 4.593 1 0 KJAFMN COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(CC4CCC4)CC3)cn2)c(F)c1 ZINC000036161529 562048769 /nfs/dbraw/zinc/04/87/69/562048769.db2.gz WPSZFFRTRLFRLY-UHFFFAOYSA-N 0 1 534.607 4.983 1 0 KJAFMN CCCCN1CCN(C(=O)c2ccc(NCc3ccc(-c4cccc(F)c4C(=O)OC)cc3F)nc2)CC1 ZINC000036161606 562048755 /nfs/dbraw/zinc/04/87/55/562048755.db2.gz PXUIGIMTWQGKPS-UHFFFAOYSA-N 0 1 522.596 4.983 1 0 KJAFMN O=C([O-])C[C@H](Cc1cc(OCCc2ccc3c([nH+]2)NCCC3)n(Cc2ccccc2)n1)c1ccc2c(c1)OCO2 ZINC000036269221 562052911 /nfs/dbraw/zinc/05/29/11/562052911.db2.gz KRAZOLZZRSRPAE-DEOSSOPVSA-N 0 1 540.620 4.836 1 0 KJAFMN O=C([O-])C[C@@H](Cc1cc(OCCc2ccc3c([nH+]2)NCCC3)n(Cc2ccccc2)n1)c1ccc2c(c1)OCO2 ZINC000036269226 562052902 /nfs/dbraw/zinc/05/29/02/562052902.db2.gz KRAZOLZZRSRPAE-XMMPIXPASA-N 0 1 540.620 4.836 1 0 KJAFMN CCN(C[C@@H](C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H]2Cc3ccccc3N2)CC1)C(C)=O ZINC000036284799 562053498 /nfs/dbraw/zinc/05/34/98/562053498.db2.gz XKRMRAGFVNZMRO-SIABPNFTSA-N 0 1 622.254 4.756 1 0 KJAFMN CCN(C[C@H](C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H]2Cc3ccccc3N2)CC1)C(C)=O ZINC000036284803 562053422 /nfs/dbraw/zinc/05/34/22/562053422.db2.gz XKRMRAGFVNZMRO-FCIJAXDVSA-N 0 1 622.254 4.756 1 0 KJAFMN CCN(C[C@@H](C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@H]2Cc3ccccc3N2)CC1)C(C)=O ZINC000036284808 562053436 /nfs/dbraw/zinc/05/34/36/562053436.db2.gz XKRMRAGFVNZMRO-QYAQUCTESA-N 0 1 622.254 4.756 1 0 KJAFMN CCN(C[C@H](C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@H]2Cc3ccccc3N2)CC1)C(C)=O ZINC000036284812 562053507 /nfs/dbraw/zinc/05/35/07/562053507.db2.gz XKRMRAGFVNZMRO-JORIVFIJSA-N 0 1 622.254 4.756 1 0 KJAFMN O=C(C[C@H]1Cc2ccccc2N1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@@H](CC2CCCCC2)CN2CCOCC2)CC1 ZINC000036284929 562053636 /nfs/dbraw/zinc/05/36/36/562053636.db2.gz CWLXCMLJHMVDRL-HWIYEDSRSA-N 0 1 636.281 4.610 1 0 KJAFMN O=C(C[C@@H]1Cc2ccccc2N1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@@H](CC2CCCCC2)CN2CCOCC2)CC1 ZINC000036284933 562053612 /nfs/dbraw/zinc/05/36/12/562053612.db2.gz CWLXCMLJHMVDRL-VDCPHJTRSA-N 0 1 636.281 4.610 1 0 KJAFMN O=C(C[C@H]1Cc2ccccc2N1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@H](CC2CCCCC2)CN2CCOCC2)CC1 ZINC000036284936 562053652 /nfs/dbraw/zinc/05/36/52/562053652.db2.gz CWLXCMLJHMVDRL-JBIUIVRGSA-N 0 1 636.281 4.610 1 0 KJAFMN O=C(C[C@@H]1Cc2ccccc2N1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@H](CC2CCCCC2)CN2CCOCC2)CC1 ZINC000036284941 562053648 /nfs/dbraw/zinc/05/36/48/562053648.db2.gz CWLXCMLJHMVDRL-VOTWKOMSSA-N 0 1 636.281 4.610 1 0 KJAFMN CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc2c(ncn2Cc2c(F)cccc2F)c(Cl)c1 ZINC000036330260 562055468 /nfs/dbraw/zinc/05/54/68/562055468.db2.gz SVIKHJGSUOTANK-UHFFFAOYSA-N 0 1 513.016 4.916 1 0 KJAFMN CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc2ncn(Cc3c(F)cccc3F)c2c(Cl)c1 ZINC000036330261 562055466 /nfs/dbraw/zinc/05/54/66/562055466.db2.gz HSWLNDVLTBAZKG-UHFFFAOYSA-N 0 1 513.016 4.916 1 0 KJAFMN CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc2ncn(-c3ccccc3)c2c(Br)c1 ZINC000036330273 562055531 /nfs/dbraw/zinc/05/55/31/562055531.db2.gz QJGLOGPUPPPHLN-UHFFFAOYSA-N 0 1 507.460 4.688 1 0 KJAFMN CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc2c(ncn2-c2ccccc2)c(Br)c1 ZINC000036330274 562055523 /nfs/dbraw/zinc/05/55/23/562055523.db2.gz AARDIRCUIOPQQO-UHFFFAOYSA-N 0 1 507.460 4.688 1 0 KJAFMN CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc2c(ncn2Cc2ccccc2)c(Br)c1 ZINC000036330279 562055514 /nfs/dbraw/zinc/05/55/14/562055514.db2.gz QWVVKVFMDBTSNX-UHFFFAOYSA-N 0 1 521.487 4.747 1 0 KJAFMN CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc2ncn(Cc3ccccc3)c2c(Br)c1 ZINC000036330286 562055543 /nfs/dbraw/zinc/05/55/43/562055543.db2.gz CSMDKHNWKDQKAP-UHFFFAOYSA-N 0 1 521.487 4.747 1 0 KJAFMN CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCc3ccccn3)C2)C1 ZINC000036351590 562058680 /nfs/dbraw/zinc/05/86/80/562058680.db2.gz YHTOYRUGAYOESS-SXOMAYOGSA-N 0 1 551.613 4.898 1 0 KJAFMN CC[C@H](NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1 ZINC000036473703 562060858 /nfs/dbraw/zinc/06/08/58/562060858.db2.gz BGKRQXRINOKEMF-NRFANRHFSA-N 0 1 502.644 4.510 1 0 KJAFMN CC[C@H]1CN(c2ncc(-c3nc[nH]n3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1 ZINC000036480128 562060960 /nfs/dbraw/zinc/06/09/60/562060960.db2.gz TUAHPCBZDUMIPN-FQEVSTJZSA-N 0 1 518.468 4.878 1 0 KJAFMN S=C(NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)NCCc1cnc[nH]1 ZINC000038142451 562063607 /nfs/dbraw/zinc/06/36/07/562063607.db2.gz IBNAIEPRPQHZLP-UHFFFAOYSA-N 0 1 542.334 4.978 1 0 KJAFMN CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1 ZINC000038157768 562069452 /nfs/dbraw/zinc/06/94/52/562069452.db2.gz SCXSQUUTGCWHFU-HKBQPEDESA-N 0 1 632.795 4.849 1 0 KJAFMN CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(OC)c2)CC1 ZINC000038157769 562069423 /nfs/dbraw/zinc/06/94/23/562069423.db2.gz LOKAYLGXGZCBJB-JGCGQSQUSA-N 0 1 626.841 4.580 1 0 KJAFMN CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccc(OC)cc2)c2ccc(S(C)(=O)=O)cc2)CC1 ZINC000038157775 562069409 /nfs/dbraw/zinc/06/94/09/562069409.db2.gz MFRAZCUYDKFADY-YTTGMZPUSA-N 0 1 626.841 4.580 1 0 KJAFMN CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2ccc(F)c(F)c2)CC1 ZINC000038157776 562069369 /nfs/dbraw/zinc/06/93/69/562069369.db2.gz HVNVMPKJCJCVHJ-GDLZYMKVSA-N 0 1 632.795 4.849 1 0 KJAFMN CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)CC1 ZINC000038157777 562069471 /nfs/dbraw/zinc/06/94/71/562069471.db2.gz HEQNNPHUJZSSCR-HKBQPEDESA-N 0 1 614.805 4.710 1 0 KJAFMN COc1cc([C@@H](O)[C@H]2C(=O)O[C@@H](O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)C2=C(O)c2ccc3c(c2OC)OCO3)cc(OC)c1OC ZINC000038159384 562070420 /nfs/dbraw/zinc/07/04/20/562070420.db2.gz STFHCRUNLPKGNS-HNYWZHMISA-N 0 1 614.688 4.959 1 0 KJAFMN COc1cc([C@@H](O)[C@H]2C(=O)O[C@@H](O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)C2=C(O)c2ccc3c(c2OC)OCO3)cc(OC)c1OC ZINC000038159385 562070451 /nfs/dbraw/zinc/07/04/51/562070451.db2.gz STFHCRUNLPKGNS-OMEOZLQRSA-N 0 1 614.688 4.959 1 0 KJAFMN O=C(NCCc1cnc[nH]1)[C@@H]1CN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CCCCC1 ZINC000038372491 562071374 /nfs/dbraw/zinc/07/13/74/562071374.db2.gz HQHGMTIPVQADEA-LMSSTIIKSA-N 0 1 655.041 4.796 1 0 KJAFMN O=C(NCCc1cnc[nH]1)[C@@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CCCCC1 ZINC000038372492 562071439 /nfs/dbraw/zinc/07/14/39/562071439.db2.gz HQHGMTIPVQADEA-YTMVLYRLSA-N 0 1 655.041 4.796 1 0 KJAFMN CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](c2cnc3ccccc3c2N2CCCCC2)NC1=O ZINC000038377710 562071659 /nfs/dbraw/zinc/07/16/59/562071659.db2.gz JPJYOPNEGMWFJL-RVNUKJHSSA-N 0 1 674.887 4.722 1 0 KJAFMN C[N@H+]1CCCN(c2ccc(C(=O)Nc3c([O-])cc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1 ZINC000038385033 562071689 /nfs/dbraw/zinc/07/16/89/562071689.db2.gz NPXOVTDQSPOCHS-UHFFFAOYSA-N 0 1 514.413 4.741 1 0 KJAFMN CS(=O)(=O)NCCc1ccc(NC(=O)c2ccc(O)c3nc(-c4ccc(Cl)cc4Cl)[nH]c32)cc1 ZINC000038433279 562071889 /nfs/dbraw/zinc/07/18/89/562071889.db2.gz NFDYSISVOLLZEU-UHFFFAOYSA-N 0 1 519.410 4.586 1 0 KJAFMN COc1cc(C(C)=O)ccc1OCCCN1CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)CC1 ZINC000040640072 562078694 /nfs/dbraw/zinc/07/86/94/562078694.db2.gz MWAXBFOAMXTMLN-UHFFFAOYSA-N 0 1 500.639 4.850 1 0 KJAFMN FC(F)(F)C(F)(F)c1nc2c(cccc2N2CCN(CCOc3cccc4[nH]c(=S)[nH]c43)CC2)[nH]1 ZINC000040836403 562080143 /nfs/dbraw/zinc/08/01/43/562080143.db2.gz CMUMRMJYVCLJBN-UHFFFAOYSA-N 0 1 512.508 4.957 1 0 KJAFMN CCN1CCN(CC(=O)Nc2cc(C)nc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc32)CC1 ZINC000040875157 562081972 /nfs/dbraw/zinc/08/19/72/562081972.db2.gz VTPQMTWRCBXJFC-UHFFFAOYSA-N 0 1 514.552 4.782 1 0 KJAFMN CCOc1cc2nccc(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN1CCOCC1 ZINC000040899909 562083442 /nfs/dbraw/zinc/08/34/42/562083442.db2.gz DSLGUZCGVWLDBV-QPJJXVBHSA-N 0 1 511.420 4.967 1 0 KJAFMN CCCCc1cccc(-c2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2-c2ccc3nccnc3c2)n1 ZINC000040918184 562084183 /nfs/dbraw/zinc/08/41/83/562084183.db2.gz CABJHICCVKXTFT-UHFFFAOYSA-N 0 1 512.639 4.857 1 0 KJAFMN COC1CCN(c2cc3[nH]c(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)nc3c(C)c2)CC1 ZINC000040935287 562084998 /nfs/dbraw/zinc/08/49/98/562084998.db2.gz AZFITEALNSCCOH-HSZRJFAPSA-N 0 1 508.022 4.641 1 0 KJAFMN O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2cc[nH]c3ncc(C(=O)NCc4cccnc4)c2-3)c(F)c1 ZINC000042805246 562089020 /nfs/dbraw/zinc/08/90/20/562089020.db2.gz WGRLPFLJQGNPHU-UHFFFAOYSA-N 0 1 556.529 4.849 1 0 KJAFMN CC(C)COc1ccc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 ZINC000042806560 562089718 /nfs/dbraw/zinc/08/97/18/562089718.db2.gz IECZSHWARQTGFD-UHFFFAOYSA-N 0 1 613.224 4.630 1 0 KJAFMN COc1cc2nccc(Oc3ccc(-c4cnc([C@H](NC(=O)CN(C)C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC ZINC000042807749 581097464 /nfs/dbraw/zinc/09/74/64/581097464.db2.gz HYTIIUMBEDDHGX-WJOKGBTCSA-N 0 1 597.647 4.711 1 0 KJAFMN COc1cc2nccc(Oc3ccc(-c4cnc([C@@H](NC(=O)CN(C)C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC ZINC000042807754 581097425 /nfs/dbraw/zinc/09/74/25/581097425.db2.gz HYTIIUMBEDDHGX-HKBQPEDESA-N 0 1 597.647 4.711 1 0 KJAFMN O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cc(Br)cs1 ZINC000043023898 562645048 /nfs/dbraw/zinc/64/50/48/562645048.db2.gz YGENVMKFLVUACP-UHFFFAOYSA-N 0 1 502.272 4.720 1 0 KJAFMN CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc(-c4ccc(Cl)cc4Cl)[nH]c32)cc1 ZINC000043073116 562645617 /nfs/dbraw/zinc/64/56/17/562645617.db2.gz KZGDKWJGMKTJGJ-UHFFFAOYSA-N 0 1 533.437 4.976 1 0 KJAFMN O=C(C=C1CCN(C(=O)c2ccc(Cl)cc2[O-])CC1)N[C@@H]1CC[N@@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043074620 562645641 /nfs/dbraw/zinc/64/56/41/562645641.db2.gz ADGYFBWBQIOUQC-RUZDIDTESA-N 0 1 522.020 4.891 1 0 KJAFMN O=C(C=C1CCN(C(=O)c2ccc(Cl)cc2[O-])CC1)N[C@@H]1CC[N@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043074620 562645640 /nfs/dbraw/zinc/64/56/40/562645640.db2.gz ADGYFBWBQIOUQC-RUZDIDTESA-N 0 1 522.020 4.891 1 0 KJAFMN O=C(c1ccc(Cl)cc1)N(CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)C(=O)c1ccc(Cl)cc1 ZINC000043202325 562646921 /nfs/dbraw/zinc/64/69/21/562646921.db2.gz KIOMHAPZIAUVSW-UHFFFAOYSA-N 0 1 551.474 4.705 1 0 KJAFMN O=C1CCNC(=O)CCc2cc(Br)c(cc2Br)Oc2cc(cc(Br)c2O)CCN1 ZINC000043524451 562649066 /nfs/dbraw/zinc/64/90/66/562649066.db2.gz DECFUXKCDWUXBU-UHFFFAOYSA-N 0 1 591.094 4.583 1 0 KJAFMN CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccc(F)cc4[nH]3)[C@H]2SC1 ZINC000043628058 562650305 /nfs/dbraw/zinc/65/03/05/562650305.db2.gz BSEGRNAFIKTZAI-UFHPHHKVSA-N 0 1 572.618 4.548 1 0 KJAFMN CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccc(F)cc4[nH]3)[C@@H]2SC1 ZINC000043628061 562650314 /nfs/dbraw/zinc/65/03/14/562650314.db2.gz BSEGRNAFIKTZAI-YWEHKCAJSA-N 0 1 572.618 4.548 1 0 KJAFMN CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4cccc(C)c4[nH]3)[C@H]2SC1 ZINC000043628142 562650364 /nfs/dbraw/zinc/65/03/64/562650364.db2.gz ISDAUNBPOQSUPX-VAVYLYDRSA-N 0 1 568.655 4.717 1 0 KJAFMN CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4cccc(C)c4[nH]3)[C@@H]2SC1 ZINC000043628146 562650373 /nfs/dbraw/zinc/65/03/73/562650373.db2.gz ISDAUNBPOQSUPX-IRPSRAIASA-N 0 1 568.655 4.717 1 0 KJAFMN CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4cc(C)ccc4[nH]3)[C@H]2SC1 ZINC000043649091 562650563 /nfs/dbraw/zinc/65/05/63/562650563.db2.gz CLBHBPHMHPTRIQ-VAVYLYDRSA-N 0 1 568.655 4.717 1 0 KJAFMN CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4cc(C)ccc4[nH]3)[C@@H]2SC1 ZINC000043649094 562650558 /nfs/dbraw/zinc/65/05/58/562650558.db2.gz CLBHBPHMHPTRIQ-IRPSRAIASA-N 0 1 568.655 4.717 1 0 KJAFMN C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[N@@H+]4C=C(C5=C[C@@H]6[C@@H]7CC(=O)[C@H]8CCCN(C5=O)[C@@]86C[C@H](C)C7)C[C@H]2[C@]34C1 ZINC000044070068 562652149 /nfs/dbraw/zinc/65/21/49/562652149.db2.gz WIKLMEPVJASSRU-YSXVRAOPSA-N 0 1 502.699 4.912 1 0 KJAFMN COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1OCC(C)C ZINC000044281483 562653140 /nfs/dbraw/zinc/65/31/40/562653140.db2.gz APARDBNFWVLXJI-UHFFFAOYSA-N 0 1 643.250 4.638 1 0 KJAFMN CN1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)CC1 ZINC000044305640 562653509 /nfs/dbraw/zinc/65/35/09/562653509.db2.gz GMOZDFDTQHRGRM-PLRJNAJWSA-N 0 1 566.052 4.872 1 0 KJAFMN COC(=O)c1ccc(C(=O)Nc2ccc(CC[N@H+]3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cccnc1 ZINC000044358165 562655279 /nfs/dbraw/zinc/65/52/79/562655279.db2.gz PLGXAYFAOKJBKP-UHFFFAOYSA-N 0 1 594.668 4.991 1 0 KJAFMN Oc1ccc2c3c1O[C@H]1c4c(c5c6c(ccc5Br)CCCn64)C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000044359073 562655416 /nfs/dbraw/zinc/65/54/16/562655416.db2.gz YRJAYXKAEVHWMP-QYHPOFIQSA-N 0 1 533.466 4.755 1 0 KJAFMN CS(=O)(=O)c1ccc(C[NH2+]Cc2cc(C(=O)[O-])c(Nc3ccc(I)cc3F)c(F)c2F)cc1 ZINC000044404479 562656406 /nfs/dbraw/zinc/65/64/06/562656406.db2.gz FHSZADDMYZNJFY-UHFFFAOYSA-N 0 1 590.361 4.844 1 0 KJAFMN COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(CCN5CCOCC5)CC4)cc2)CC3)cc1 ZINC000044405511 562656702 /nfs/dbraw/zinc/65/67/02/562656702.db2.gz XKJOPHHXVLKFOE-UHFFFAOYSA-N 0 1 540.586 4.857 1 0 KJAFMN Cc1ccc(-n2c(CSc3nnc(-c4ccncc4)n3-c3ccccc3)nn(CN3CCN(C)CC3)c2=S)cc1 ZINC000044417171 562657050 /nfs/dbraw/zinc/65/70/50/562657050.db2.gz PQSSZKNGSWFBTQ-UHFFFAOYSA-N 0 1 569.764 4.852 1 0 KJAFMN CCC[NH+]1CCN(c2ccccc2[N-]S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 ZINC000045169180 562658234 /nfs/dbraw/zinc/65/82/34/562658234.db2.gz MUKDVROGPAKOFH-UHFFFAOYSA-N 0 1 513.063 4.925 1 0 KJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCCc2ccc(F)cc2)n1 ZINC000045189004 562658391 /nfs/dbraw/zinc/65/83/91/562658391.db2.gz PWIUVYJNQJIOBX-MHZLTWQESA-N 0 1 513.617 4.797 1 0 KJAFMN COc1ccccc1CCNc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)n1 ZINC000045192930 562658712 /nfs/dbraw/zinc/65/87/12/562658712.db2.gz OKNKMFKRTOONLV-SANMLTNESA-N 0 1 513.617 4.927 1 0 KJAFMN COc1ccccc1CCNc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)n1 ZINC000045195093 562658856 /nfs/dbraw/zinc/65/88/56/562658856.db2.gz LRWHYNYVGLBJBS-MHZLTWQESA-N 0 1 525.653 4.667 1 0 KJAFMN CC(=O)Nc1cccc(C(=O)Nc2nc3ccc(-c4cc(=O)[nH]c(Nc5ccccc5Cl)n4)cc3[nH]2)c1 ZINC000045202231 562659116 /nfs/dbraw/zinc/65/91/16/562659116.db2.gz HWWDMATVTWRNRO-UHFFFAOYSA-N 0 1 513.945 4.921 1 0 KJAFMN O=C(NC1CCN(CCNC(=O)c2ccc(Cl)c(Cl)c2)CC1)c1ccc(-c2ccccn2)s1 ZINC000045202333 562659167 /nfs/dbraw/zinc/65/91/67/562659167.db2.gz QQIWXGOWOLFDAZ-UHFFFAOYSA-N 0 1 503.455 4.741 1 0 KJAFMN COc1ccccc1CCNc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)n1 ZINC000045203025 562659242 /nfs/dbraw/zinc/65/92/42/562659242.db2.gz OPLZEIYKSLRFME-MHZLTWQESA-N 0 1 509.654 4.830 1 0 KJAFMN COc1ccc(C=CC(=O)Nc2cc(-c3nc([S@](C)=O)[nH]c3-c3ccc(F)cc3)ccn2)c(OC)c1 ZINC000045284962 562660138 /nfs/dbraw/zinc/66/01/38/562660138.db2.gz UEKDFQFEWKRBPE-JDVHCHKWSA-N 0 1 506.559 4.684 1 0 KJAFMN COc1ccc(C=CC(=O)Nc2cc(-c3nc([S@@](C)=O)[nH]c3-c3ccc(F)cc3)ccn2)c(OC)c1 ZINC000045284964 562660151 /nfs/dbraw/zinc/66/01/51/562660151.db2.gz UEKDFQFEWKRBPE-HOQCHYNFSA-N 0 1 506.559 4.684 1 0 KJAFMN COCC1CCN(Cc2c(C)[nH]c(=O)c(I)c2Sc2cc(C)cc(C)c2)CC1 ZINC000045286543 562660173 /nfs/dbraw/zinc/66/01/73/562660173.db2.gz WQIJWVPCDDLACY-UHFFFAOYSA-N 0 1 512.457 4.914 1 0 KJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCCc2cccs2)n1 ZINC000045302389 562660647 /nfs/dbraw/zinc/66/06/47/562660647.db2.gz WARXBSVOWVQQCQ-VWLOTQADSA-N 0 1 501.656 4.720 1 0 KJAFMN CCCCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1 ZINC000045302798 562660751 /nfs/dbraw/zinc/66/07/51/562660751.db2.gz UMFHHXDLQZXPTI-UHFFFAOYSA-N 0 1 504.506 4.705 1 0 KJAFMN COc1ccccc1CCNc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)n1 ZINC000045303157 562660797 /nfs/dbraw/zinc/66/07/97/562660797.db2.gz GFQJNFLBOIGAAV-DEOSSOPVSA-N 0 1 501.656 4.849 1 0 KJAFMN Cc1cn(CC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)c3)c2)c(=O)[nH]c1=O ZINC000045321739 562661039 /nfs/dbraw/zinc/66/10/39/562661039.db2.gz BZFZDHDMVIYBDA-UHFFFAOYSA-N 0 1 519.483 4.713 1 0 KJAFMN O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n32)ccc1F)N1CCN(C2CCCCC2)CC1 ZINC000045338939 562661543 /nfs/dbraw/zinc/66/15/43/562661543.db2.gz ZUKBGLCCKRTMPF-UHFFFAOYSA-N 0 1 505.421 4.755 1 0 KJAFMN COc1ccc(CNC(=O)/C=C\C(=O)N2CCCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000045354459 562661807 /nfs/dbraw/zinc/66/18/07/562661807.db2.gz DROKJYUWWSMRQM-SFYKUEKMSA-N 0 1 518.057 4.845 1 0 KJAFMN COc1ccc(CNC(=O)/C=C\C(=O)N2CCCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000045354463 562661887 /nfs/dbraw/zinc/66/18/87/562661887.db2.gz DROKJYUWWSMRQM-PAWAISHBSA-N 0 1 518.057 4.845 1 0 KJAFMN CCCCCCN1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1 ZINC000045354882 562661845 /nfs/dbraw/zinc/66/18/45/562661845.db2.gz JOKADRPLJINYMK-MHZLTWQESA-N 0 1 536.717 4.693 1 0 KJAFMN CC(C)OC(=O)C1=CN(C(=O)c2cccc(CN3CCN(C)CC3)c2)CC(C)(C)c2c3ccccc3[nH]c21 ZINC000045371148 562662220 /nfs/dbraw/zinc/66/22/20/562662220.db2.gz HPKMHMNYXOQVCI-UHFFFAOYSA-N 0 1 514.670 4.641 1 0 KJAFMN Cn1c2cccc(N3CCN(CCOc4cccc5[nH]c(C(F)(F)F)nc54)CC3)c2nc1C(F)(F)F ZINC000045496501 562662657 /nfs/dbraw/zinc/66/26/57/562662657.db2.gz KFGKURZRACKBMR-UHFFFAOYSA-N 0 1 512.458 4.688 1 0 KJAFMN O=C1C[C@H](c2ccccc2C(F)(F)F)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000045497386 562662733 /nfs/dbraw/zinc/66/27/33/562662733.db2.gz NOGZQXLSDNYYMT-HXUWFJFHSA-N 0 1 513.482 4.779 1 0 KJAFMN CN1CCN(CCOc2ccc([C@@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)cc2)CC1 ZINC000049035092 562663510 /nfs/dbraw/zinc/66/35/10/562663510.db2.gz MTMBGVPCVUHLQO-PMERELPUSA-N 0 1 500.595 4.551 1 0 KJAFMN CN1CCN(CCOc2cccc([C@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)c2)CC1 ZINC000049037408 562663689 /nfs/dbraw/zinc/66/36/89/562663689.db2.gz YOSGIAVXRSUEKW-SSEXGKCCSA-N 0 1 500.595 4.551 1 0 KJAFMN CN1CCN(CCOc2cccc([C@@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)c2)CC1 ZINC000049037436 562663681 /nfs/dbraw/zinc/66/36/81/562663681.db2.gz YOSGIAVXRSUEKW-PMERELPUSA-N 0 1 500.595 4.551 1 0 KJAFMN Cc1cc(NC(=O)OCC(C)C)ccc1-c1cnc2c(-c3cccc(N4CCN(C)CC4)c3)cnn2c1N ZINC000049051640 562663791 /nfs/dbraw/zinc/66/37/91/562663791.db2.gz SRDCKXVGOFJLJK-UHFFFAOYSA-N 0 1 513.646 4.910 1 0 KJAFMN COc1cc(-c2cnc3c(-c4cccc(N5CCN(C)CC5)c4)cnn3c2N)ccc1NC(=O)OCC(C)C ZINC000049089169 562664351 /nfs/dbraw/zinc/66/43/51/562664351.db2.gz RZZRUWWETOHEPU-UHFFFAOYSA-N 0 1 529.645 4.610 1 0 KJAFMN CN1CCN(CCOc2ccc([C@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)cc2)CC1 ZINC000049110686 562664544 /nfs/dbraw/zinc/66/45/44/562664544.db2.gz MTMBGVPCVUHLQO-SSEXGKCCSA-N 0 1 500.595 4.551 1 0 KJAFMN CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1 ZINC000049111971 562664570 /nfs/dbraw/zinc/66/45/70/562664570.db2.gz LBZZVBOHWAZYRL-UHFFFAOYSA-N 0 1 515.608 4.826 1 0 KJAFMN Cc1nc2c(-c3cccc(N4CCN(C)CC4)c3)cnn2c(N)c1-c1ccc(NC(=O)OCC(C)C)cc1 ZINC000049114690 562664682 /nfs/dbraw/zinc/66/46/82/562664682.db2.gz LVPFKJJHXQHRCM-UHFFFAOYSA-N 0 1 513.646 4.910 1 0 KJAFMN COc1ccc(CN2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC)c1 ZINC000049605169 562665479 /nfs/dbraw/zinc/66/54/79/562665479.db2.gz NTCGVIZEMJKEOH-UHFFFAOYSA-N 0 1 565.114 4.937 1 0 KJAFMN COc1cc2nc(N3CCC(CNC(=O)c4ccc(-c5ccc(C(=O)N(C)C)cc5C)cc4)CC3)nc(N3CCN(C)CC3)c2cc1OC ZINC000049605185 562665433 /nfs/dbraw/zinc/66/54/33/562665433.db2.gz LQXVWHIRNLUZIX-UHFFFAOYSA-N 0 1 665.839 4.722 1 0 KJAFMN COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)cc1N1CC[NH+](CC2CC2)CC1 ZINC000049605214 562665538 /nfs/dbraw/zinc/66/55/38/562665538.db2.gz OQCBSYIOBZKWMY-UHFFFAOYSA-N 0 1 602.679 4.977 1 0 KJAFMN COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)CCC(=O)c4cc(C(C)(C)C)ccc4OC)CC3)c2c1 ZINC000049605488 562665945 /nfs/dbraw/zinc/66/59/45/562665945.db2.gz YCNVIESRJGMVDR-LJAQVGFWSA-N 0 1 547.696 4.827 1 0 KJAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)c1nc2ccccc2[nH]1 ZINC000049605626 562666160 /nfs/dbraw/zinc/66/61/60/562666160.db2.gz NJHBOQUHSQOEQQ-RCTKZWLUSA-N 0 1 654.771 4.800 1 0 KJAFMN CN1CCN(c2cccc(-c3nnc(-c4cccc(OCC(=O)NCc5ccc(C(F)(F)F)cc5)c4)o3)c2)CC1 ZINC000049605651 562666173 /nfs/dbraw/zinc/66/61/73/562666173.db2.gz GCTURQBWGUDYRQ-UHFFFAOYSA-N 0 1 551.569 4.869 1 0 KJAFMN Cc1cc(S[C@@H]2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)COc3c(C)cccc3C)[C@H](C(=O)NC(C)(C)C)C2)nc(C)n1 ZINC000049605877 562666425 /nfs/dbraw/zinc/66/64/25/562666425.db2.gz FDYJWNQORWMJFP-QNRWOPMTSA-N 0 1 647.886 4.717 1 0 KJAFMN COc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc(-c3nc4cc[nH]cc-4n3)c(Br)c2)CC1 ZINC000049625732 562666805 /nfs/dbraw/zinc/66/68/05/562666805.db2.gz SHPXCHDHWYHRBD-UHFFFAOYSA-N 0 1 583.918 4.992 1 0 KJAFMN CCC[NH+]1CCN(c2cc(S(=O)(=O)[N-]c3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3)ccc2OC)CC1 ZINC000049626631 562667272 /nfs/dbraw/zinc/66/72/72/562667272.db2.gz JSLDGHOJKADTEH-UHFFFAOYSA-N 0 1 590.668 4.977 1 0 KJAFMN O=C(Nc1ccc(C(=O)OCC2CCCCC2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCN(Cc2ccc(O)cc2)C1 ZINC000049626719 562667346 /nfs/dbraw/zinc/66/73/46/562667346.db2.gz SRPLLSJIBXETIY-PPTMTGTBSA-N 0 1 614.743 4.958 1 0 KJAFMN O=C(Nc1ccc(C(=O)OCC2CCCCC2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCN(Cc2ccc(O)cc2)C1 ZINC000049626728 562667304 /nfs/dbraw/zinc/66/73/04/562667304.db2.gz SRPLLSJIBXETIY-NYDCQLBNSA-N 0 1 614.743 4.958 1 0 KJAFMN COc1ccc(S(=O)(=O)Nc2cc(C)cc(Br)c2OC)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1 ZINC000049639174 562667684 /nfs/dbraw/zinc/66/76/84/562667684.db2.gz UPBCWFGVGOEOKD-UHFFFAOYSA-N 0 1 615.761 4.594 1 0 KJAFMN COc1ccc([C@@H](CCCNS(=O)(=O)c2cn(C)c(C)n2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC ZINC000049670070 562668228 /nfs/dbraw/zinc/66/82/28/562668228.db2.gz ZCRXAIKJRXENCZ-FYBSXPHGSA-N 0 1 700.862 4.725 1 0 KJAFMN COc1ccc([C@@H](CCCNS(=O)(=O)c2cnoc2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC ZINC000049670136 562668251 /nfs/dbraw/zinc/66/82/51/562668251.db2.gz ROMKSVQSGOXCBT-FUFSCUOVSA-N 0 1 687.819 4.979 1 0 KJAFMN CCN1CCN(c2cccc3c2CN([C@H](CCCNc2cncc(Cl)n2)c2ccc(OC)c(OC)c2)C3=O)CC1 ZINC000049677904 562668384 /nfs/dbraw/zinc/66/83/84/562668384.db2.gz PUAHOGRCDQZHHA-XMMPIXPASA-N 0 1 565.118 4.879 1 0 KJAFMN O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1 ZINC000049678245 562668478 /nfs/dbraw/zinc/66/84/78/562668478.db2.gz CVNHNOAFFQHDMM-UHFFFAOYSA-N 0 1 568.549 4.984 1 0 KJAFMN COc1ccc([C@H](CNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC ZINC000049680154 562669095 /nfs/dbraw/zinc/66/90/95/562669095.db2.gz XXTPMBVPKVOGOB-FIPFOOKPSA-N 0 1 660.818 4.964 1 0 KJAFMN COc1ccc([C@@H](CNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC ZINC000049680157 562669104 /nfs/dbraw/zinc/66/91/04/562669104.db2.gz XXTPMBVPKVOGOB-NEKDWFFYSA-N 0 1 660.818 4.964 1 0 KJAFMN CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1 ZINC000049694577 562669498 /nfs/dbraw/zinc/66/94/98/562669498.db2.gz DVCVBMAAHFGXPO-RUZDIDTESA-N 0 1 562.736 4.815 1 0 KJAFMN CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C(C)(C)C)[nH]1)C(=O)NCc1ccccc1 ZINC000049694600 562669537 /nfs/dbraw/zinc/66/95/37/562669537.db2.gz HXWRFSFRMADVTE-SVBPBHIXSA-N 0 1 586.737 4.668 1 0 KJAFMN COC(=O)[C@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000049694741 562669713 /nfs/dbraw/zinc/66/97/13/562669713.db2.gz CCBXSBQNPRYVHB-LBSWLTFXSA-N 0 1 589.737 4.695 1 0 KJAFMN CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C2CCC2)[nH]1)C(=O)NCc1ccccc1 ZINC000049694846 562669862 /nfs/dbraw/zinc/66/98/62/562669862.db2.gz QSLRURJBZJRNST-NSOVKSMOSA-N 0 1 584.721 4.638 1 0 KJAFMN CCN1CCN(c2cccc3c2CN([C@H](CCCN(C)S(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1 ZINC000049694973 562670044 /nfs/dbraw/zinc/67/00/44/562670044.db2.gz PKYMOQVCDUAWSB-AREMUKBSSA-N 0 1 612.818 4.705 1 0 KJAFMN COc1cc2nccc(Oc3ccc(NC(=O)c4c(N5CCN(C)CC5)ccn(-c5ccccc5)c4=O)nc3)c2cc1OC ZINC000049695446 562670566 /nfs/dbraw/zinc/67/05/66/562670566.db2.gz KKIIRQGJRIUEDS-UHFFFAOYSA-N 0 1 592.656 4.594 1 0 KJAFMN CC(C)(C)NC(=O)[C@@H]1C[N@@H+](Cc2ccc(Br)cc2[S-])CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000049720449 562672080 /nfs/dbraw/zinc/67/20/80/562672080.db2.gz FWDLLMHEAFMLAW-MWENIVGLSA-N 0 1 723.778 4.523 1 0 KJAFMN CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2ccc(Br)cc2[S-])CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000049720449 562672079 /nfs/dbraw/zinc/67/20/79/562672079.db2.gz FWDLLMHEAFMLAW-MWENIVGLSA-N 0 1 723.778 4.523 1 0 KJAFMN COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC ZINC000049722752 562672538 /nfs/dbraw/zinc/67/25/38/562672538.db2.gz WKSXYCNWZUFKAC-HHHXNRCGSA-N 0 1 624.829 4.848 1 0 KJAFMN COc1ccc2[nH]c(-c3ccc(C(=O)NCCCN4CCN(c5cc(Cl)ccc5OC)CC4)cc3)nc2c1 ZINC000049723041 562672865 /nfs/dbraw/zinc/67/28/65/562672865.db2.gz XGKRCSULJJMJAU-UHFFFAOYSA-N 0 1 534.060 4.843 1 0 KJAFMN CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(c2cccc(CCO)c2)CC1 ZINC000049723114 562672981 /nfs/dbraw/zinc/67/29/81/562672981.db2.gz XASIYVDIRMWQCO-KPAPGVEOSA-N 0 1 557.522 4.882 1 0 KJAFMN CC(=O)NCCCC[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccc(C(C)(C)C)cc3)C2=O)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 ZINC000049723188 562673059 /nfs/dbraw/zinc/67/30/59/562673059.db2.gz VGVAOHKPBKEDPW-VOVFHQBESA-N 0 1 598.788 4.938 1 0 KJAFMN COC(=O)c1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC)c1 ZINC000049723348 562673233 /nfs/dbraw/zinc/67/32/33/562673233.db2.gz DUEPNJHENSIGLC-UHFFFAOYSA-N 0 1 579.097 4.720 1 0 KJAFMN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(O)c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000049745541 562673934 /nfs/dbraw/zinc/67/39/34/562673934.db2.gz UMHUIUBPLNPTMK-ABYGYWHVSA-N 0 1 548.544 4.804 1 0 KJAFMN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(O)c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000049745543 562673982 /nfs/dbraw/zinc/67/39/82/562673982.db2.gz UMHUIUBPLNPTMK-SVEHJYQDSA-N 0 1 548.544 4.804 1 0 KJAFMN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000049745545 562673953 /nfs/dbraw/zinc/67/39/53/562673953.db2.gz UMHUIUBPLNPTMK-VAVYLYDRSA-N 0 1 548.544 4.804 1 0 KJAFMN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000049745547 562673977 /nfs/dbraw/zinc/67/39/77/562673977.db2.gz UMHUIUBPLNPTMK-IRPSRAIASA-N 0 1 548.544 4.804 1 0 KJAFMN Cc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1 ZINC000049745681 562674027 /nfs/dbraw/zinc/67/40/27/562674027.db2.gz XTIWITBMTVGYLG-PMERELPUSA-N 0 1 584.790 4.644 1 0 KJAFMN COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)[C@@](Cc3cc[nH]n3)(Cc3n[nH]c4ccccc43)C2=O)C(C)C)cc1 ZINC000049745979 562674165 /nfs/dbraw/zinc/67/41/65/562674165.db2.gz JGMDZJQNTNTJQG-DHUJRADRSA-N 0 1 617.710 4.854 1 0 KJAFMN COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)[C@](Cc3cc[nH]n3)(Cc3n[nH]c4ccccc43)C2=O)C(C)C)cc1 ZINC000049745981 562674159 /nfs/dbraw/zinc/67/41/59/562674159.db2.gz JGMDZJQNTNTJQG-PGUFJCEWSA-N 0 1 617.710 4.854 1 0 KJAFMN COc1ccc2[nH]c(-c3ccc(C(=O)NCCCN4CCN(c5cc(Cl)ccc5OC)CC4)cc3OC)nc2c1 ZINC000049746118 562674241 /nfs/dbraw/zinc/67/42/41/562674241.db2.gz OQFFRRVCSKXRNV-UHFFFAOYSA-N 0 1 564.086 4.851 1 0 KJAFMN C[C@@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)C[C@H](C)N1C ZINC000049756002 562674783 /nfs/dbraw/zinc/67/47/83/562674783.db2.gz IBWXGSQQEHOLIJ-HDICACEKSA-N 0 1 588.087 4.705 1 0 KJAFMN C[C@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)C[C@H](C)N1C ZINC000049756004 562674743 /nfs/dbraw/zinc/67/47/43/562674743.db2.gz IBWXGSQQEHOLIJ-ROUUACIJSA-N 0 1 588.087 4.705 1 0 KJAFMN C[C@@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)C[C@@H](C)N1C ZINC000049756006 562674780 /nfs/dbraw/zinc/67/47/80/562674780.db2.gz IBWXGSQQEHOLIJ-QZTJIDSGSA-N 0 1 588.087 4.705 1 0 KJAFMN CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCC[NH+]3CCN(C)CC3)cc2)CC(C)(C)c2c3ccccc3[nH]c21 ZINC000049756147 562674868 /nfs/dbraw/zinc/67/48/68/562674868.db2.gz IDTFOXWTCZBUNZ-UHFFFAOYSA-N 0 1 558.723 4.910 1 0 KJAFMN CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCN3CCN(C)CC3)c2)CC(C)(C)c2c3ccccc3[nH]c21 ZINC000049766510 562677078 /nfs/dbraw/zinc/67/70/78/562677078.db2.gz NAYHXMGKHBSSPS-UHFFFAOYSA-N 0 1 544.696 4.520 1 0 KJAFMN CN1CCCN(C(=S)[C@@H]2CCCN2C(=O)NCc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)CC1 ZINC000049766753 562677177 /nfs/dbraw/zinc/67/71/77/562677177.db2.gz CQQCQRQIFMWQMH-LJAQVGFWSA-N 0 1 605.208 4.989 1 0 KJAFMN CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCN(C)CC3)cc2)CC(C)(C)c2c3ccccc3[nH]c21 ZINC000049767149 562677365 /nfs/dbraw/zinc/67/73/65/562677365.db2.gz UFOOUSROGOQPAY-UHFFFAOYSA-N 0 1 544.696 4.520 1 0 KJAFMN CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)cc(OCC)c1-n1cccc1 ZINC000049774851 562678758 /nfs/dbraw/zinc/67/87/58/562678758.db2.gz NYMPDEKHLLUZPU-UHFFFAOYSA-N 0 1 567.712 4.743 1 0 KJAFMN CN(C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)C=Cc1ccc(-c2ccccc2)cc1)[C@H](C[NH2+][C@@H](Cc1ccc(O)cc1)C(=O)[O-])Cc1ccc(O)cc1 ZINC000049775136 562678907 /nfs/dbraw/zinc/67/89/07/562678907.db2.gz QTIKZSXUSSQKFM-DHTDMAJHSA-N 0 1 687.797 4.584 1 0 KJAFMN Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(C=O)CC4)Cc4ccccc4)CCCC3)sc2c1 ZINC000049775577 562679098 /nfs/dbraw/zinc/67/90/98/562679098.db2.gz RVHXEDOVFTTWSW-MHZLTWQESA-N 0 1 560.764 4.534 1 0 KJAFMN O=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]12CC[C@H]3NS(=O)(=O)[C@@H](CCN4CCCC4)C[C@H]3[C@@H]1COc1c(F)ccc(F)c12 ZINC000049775694 562679214 /nfs/dbraw/zinc/67/92/14/562679214.db2.gz UCQHHMLMQNHFJV-CRMOKXKKSA-N 0 1 634.689 4.618 1 0 KJAFMN O=S(=O)(c1ccc(C(F)(F)F)cc1)[C@@]12CC[C@H]3NS(=O)(=O)[C@H](CCN4CCCC4)C[C@H]3[C@@H]1COc1c(F)ccc(F)c12 ZINC000049775696 562679194 /nfs/dbraw/zinc/67/91/94/562679194.db2.gz UCQHHMLMQNHFJV-ROVJPAFYSA-N 0 1 634.689 4.618 1 0 KJAFMN CN1c2cc(CN3CCCCC3)ccc2[C@@H](NC(=O)C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2)CS1(=O)=O ZINC000049776257 562679292 /nfs/dbraw/zinc/67/92/92/562679292.db2.gz QYMPXSTWRPJPKL-ZWXJPIIXSA-N 0 1 646.835 4.873 1 0 KJAFMN COCCN1CCN(c2ccc(-c3cnn4c3ncc(-c3ccc(NC(=O)OCC(C)C)cc3)c4N)cc2)CC1 ZINC000049777019 562679531 /nfs/dbraw/zinc/67/95/31/562679531.db2.gz YXLKDESGHOQYDJ-UHFFFAOYSA-N 0 1 543.672 4.618 1 0 KJAFMN CC(C)c1nc(CN2CCN(c3c4nc(-c5ccc(CN6CCOCC6)cc5)[nH]c4ncc3Br)CC2)co1 ZINC000049777128 562679711 /nfs/dbraw/zinc/67/97/11/562679711.db2.gz ZZBXTDWYODKLOO-UHFFFAOYSA-N 0 1 580.531 4.653 1 0 KJAFMN CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(OC2CCOCC2)c1 ZINC000049777136 562679671 /nfs/dbraw/zinc/67/96/71/562679671.db2.gz FRDOPYUUNJUZKI-UHFFFAOYSA-N 0 1 543.686 4.654 1 0 in-vitro KJAFMN CN(C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1OCc1ccccc1)[C@H](C[NH2+][C@@H](Cc1ccccc1)C(=O)[O-])Cc1ccc(O)cc1 ZINC000049777377 562679955 /nfs/dbraw/zinc/67/99/55/562679955.db2.gz GNOUEZLCODIJQM-GSGZQRTFSA-N 0 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627.772 4.602 1 0 KJAFMN CNS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)o1 ZINC000049917918 562694115 /nfs/dbraw/zinc/69/41/15/562694115.db2.gz GPURBJOXKSEHNK-UHFFFAOYSA-N 0 1 543.649 4.851 1 0 KJAFMN CS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000049937669 562695036 /nfs/dbraw/zinc/69/50/36/562695036.db2.gz GHWFPMGRAHZAFP-UHFFFAOYSA-N 0 1 644.687 4.746 1 0 KJAFMN Cc1ccc(NC(=O)c2ccccc2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1 ZINC000053059146 562696160 /nfs/dbraw/zinc/69/61/60/562696160.db2.gz ANLGZXDPMDHZMP-UHFFFAOYSA-N 0 1 521.625 4.785 1 0 KJAFMN COc1cc(OC)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3)c2)c1 ZINC000053059366 562696187 /nfs/dbraw/zinc/69/61/87/562696187.db2.gz IRPDQNYYMPGXNV-UHFFFAOYSA-N 0 1 581.677 4.802 1 0 KJAFMN COC(C)(C)CCn1nc(Nc2ccccc2)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21 ZINC000053194109 562696408 /nfs/dbraw/zinc/69/64/08/562696408.db2.gz JMFNLTDBFUBZBV-UHFFFAOYSA-N 0 1 500.651 4.880 1 0 KJAFMN 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CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)[nH]c43)c3oc4ccccc4c32)CC1 ZINC000066259284 562715196 /nfs/dbraw/zinc/71/51/96/562715196.db2.gz QUHTWXPQODDPDZ-UHFFFAOYSA-N 0 1 565.674 4.507 1 0 KJAFMN C[C@@H]1CN(CCC(=O)Nc2ccc(-c3cccn4c(=O)cc(N5CCOCC5)nc34)c3oc4ccccc4c32)C[C@H](C)O1 ZINC000066263776 562715573 /nfs/dbraw/zinc/71/55/73/562715573.db2.gz XBRCIVXDHXRSGB-SZPZYZBQSA-N 0 1 581.673 4.535 1 0 KJAFMN C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1F ZINC000066264044 562715577 /nfs/dbraw/zinc/71/55/77/562715577.db2.gz WWWPWNPDHPUEFV-UHFFFAOYSA-N 0 1 512.973 4.690 1 0 KJAFMN C=CC(=O)Nc1cc(F)cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 ZINC000066264047 562715587 /nfs/dbraw/zinc/71/55/87/562715587.db2.gz MUOSQROTKVXTFE-UHFFFAOYSA-N 0 1 512.973 4.690 1 0 KJAFMN C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Br)c1 ZINC000066264054 562715575 /nfs/dbraw/zinc/71/55/75/562715575.db2.gz FGAVPNSDOPBZNB-UHFFFAOYSA-N 0 1 509.408 4.651 1 0 KJAFMN COc1ccc(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1Cl ZINC000068045338 562715698 /nfs/dbraw/zinc/71/56/98/562715698.db2.gz HIBULDBIIVNLNE-UHFFFAOYSA-N 0 1 516.433 4.956 1 0 KJAFMN COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c3nccnc23)c1F ZINC000068152929 562715826 /nfs/dbraw/zinc/71/58/26/562715826.db2.gz UCGPWBGSZPBDQD-UHFFFAOYSA-N 0 1 551.022 4.501 1 0 KJAFMN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[N@H+]1C)C(=O)N(C)[C@H](CCc1nc(C(=O)N[C@H](CCC(=O)[O-])Cc2ccccc2)cs1)C(C)C ZINC000068202325 562716000 /nfs/dbraw/zinc/71/60/00/562716000.db2.gz FKIOTJIIPTVHIL-FPEIFXNNSA-N 0 1 655.906 4.780 1 0 KJAFMN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[N@@H+]1C)C(=O)N(C)[C@H](CCc1nc(C(=O)N[C@H](CCC(=O)[O-])Cc2ccccc2)cs1)C(C)C ZINC000068202325 562715999 /nfs/dbraw/zinc/71/59/99/562715999.db2.gz FKIOTJIIPTVHIL-FPEIFXNNSA-N 0 1 655.906 4.780 1 0 KJAFMN COCC[C@@H]1CCCCN1C(=O)CN1c2ccccc2-n2c(-c3ccccc3)nnc2[C@H](Cc2n[nH]c3ccccc32)C1=O ZINC000068207451 562716043 /nfs/dbraw/zinc/71/60/43/562716043.db2.gz 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/nfs/dbraw/zinc/73/78/45/562737845.db2.gz RTNMCXPSBQOACA-UHFFFAOYSA-N 0 1 540.645 4.941 1 0 KJAFMN Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN(CCO)Cc2ccc3c(c2)OCO3)cc1 ZINC000073311818 562737928 /nfs/dbraw/zinc/73/79/28/562737928.db2.gz KVCLJRMRZPBUCP-UHFFFAOYSA-N 0 1 501.608 4.973 1 0 KJAFMN CN(C[C@H](CCN1CCC2(C[S@](=O)c3ccccc32)CC1)c1ccsc1)S(=O)(=O)c1ccccc1 ZINC000078922957 562738835 /nfs/dbraw/zinc/73/88/35/562738835.db2.gz LMEAYDYZNSAFOP-XSJBNIOMSA-N 0 1 528.765 4.698 1 0 KJAFMN Cc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(C(=O)Nc2ccc(C(N)=O)nc2)c2cccc(F)c2)CC1 ZINC000082137897 562738999 /nfs/dbraw/zinc/73/89/99/562738999.db2.gz VWOGNHRJPYAPIX-UHFFFAOYSA-N 0 1 647.733 4.890 1 0 KJAFMN COc1cc(=O)oc(C2[C@@H](c3ccc4c(c3)OCO4)[C@@H](c3ccc4c(c3)OCO4)[C@@H]2c2cc(OC)cc(=O)o2)c1 ZINC000082150675 562739874 /nfs/dbraw/zinc/73/98/74/562739874.db2.gz TVFKEDHLIOUCTR-LPOKLPNDSA-N 0 1 544.512 4.516 1 0 KJAFMN CC(C)S(=O)(=O)c1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2 ZINC000082151210 562739926 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CCN1CCN(C[C@H]2S[C@H](c3ccc(O)cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082164810 562741253 /nfs/dbraw/zinc/74/12/53/562741253.db2.gz MLBRGPVLHGEPSK-QIKUIUABSA-N 0 1 707.861 4.816 1 0 KJAFMN CCN1CCN(C[C@@H]2S[C@H](c3ccc(O)cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082164813 562741250 /nfs/dbraw/zinc/74/12/50/562741250.db2.gz MLBRGPVLHGEPSK-AFPLUKJUSA-N 0 1 707.861 4.816 1 0 KJAFMN CC[NH+]1CCN(C[C@H]2S[C@@H](c3ccccc3C(=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082165117 562741391 /nfs/dbraw/zinc/74/13/91/562741391.db2.gz OMGLRXVFYXBMQO-FJQKOURKSA-N 0 1 735.871 4.808 1 0 KJAFMN CC[NH+]1CCN(C[C@@H]2S[C@@H](c3ccccc3C(=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082165122 562741385 /nfs/dbraw/zinc/74/13/85/562741385.db2.gz OMGLRXVFYXBMQO-VBTAUBHQSA-N 0 1 735.871 4.808 1 0 KJAFMN CC[NH+]1CCN(C[C@H]2S[C@H](c3ccccc3C(=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082165126 562741394 /nfs/dbraw/zinc/74/13/94/562741394.db2.gz OMGLRXVFYXBMQO-QIKUIUABSA-N 0 1 735.871 4.808 1 0 KJAFMN CC[NH+]1CCN(C[C@@H]2S[C@H](c3ccccc3C(=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082165129 562741425 /nfs/dbraw/zinc/74/14/25/562741425.db2.gz OMGLRXVFYXBMQO-AFPLUKJUSA-N 0 1 735.871 4.808 1 0 KJAFMN O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2Cl)cc1 ZINC000084596768 562743821 /nfs/dbraw/zinc/74/38/21/562743821.db2.gz SOUAEJKSAIJWNB-DEOSSOPVSA-N 0 1 504.974 4.738 1 0 KJAFMN Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNC(=O)OC(C)(C)C ZINC000084615666 562744530 /nfs/dbraw/zinc/74/45/30/562744530.db2.gz MDTICLULVWNTBA-UHFFFAOYSA-N 0 1 511.711 4.890 1 0 KJAFMN CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(F)cc3)CC2)c2ccc(C)c(Cl)c2)CC1 ZINC000084619159 562745190 /nfs/dbraw/zinc/74/51/90/562745190.db2.gz ZAMLSFUEYHPQPA-UHFFFAOYSA-N 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522.633 4.677 1 0 KJAFMN CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2C)[nH+]1 ZINC000084654726 562747310 /nfs/dbraw/zinc/74/73/10/562747310.db2.gz AYXKDCNGRBXXLP-FQEVSTJZSA-N 0 1 502.398 4.786 1 0 KJAFMN O=C([O-])[C@H](Cc1ccc(OCCNc2[nH]c3ccccc3[nH+]2)cc1)NC(=O)c1c(Cl)cccc1Cl ZINC000084654958 562747345 /nfs/dbraw/zinc/74/73/45/562747345.db2.gz IFDCMTYFWOPBHL-NRFANRHFSA-N 0 1 513.381 4.786 1 0 KJAFMN CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2F)[nH+]1 ZINC000084655499 562747568 /nfs/dbraw/zinc/74/75/68/562747568.db2.gz RQGAXIDPYFPPMW-IBGZPJMESA-N 0 1 506.361 4.616 1 0 KJAFMN CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)[nH]n3)cc2)CC1 ZINC000084669642 562748016 /nfs/dbraw/zinc/74/80/16/562748016.db2.gz YADAQXVHBLKOIU-UHFFFAOYSA-N 0 1 524.625 4.507 1 0 KJAFMN COc1cc(N2C(=O)N(c3ccc(-c4ccc(-c5cc(=O)[nH][n-]5)cc4)cc3)C(=O)C23CC[NH+](Cc2ncccc2C)CC3)ncn1 ZINC000084669747 562748061 /nfs/dbraw/zinc/74/80/61/562748061.db2.gz YEDDTSUKSZDINS-UHFFFAOYSA-N 0 1 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CC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(NC(=O)c3ccncc3)cc(F)cc2C1=O ZINC000095665599 562788213 /nfs/dbraw/zinc/78/82/13/562788213.db2.gz ULWIYYALOANDMA-JOCHJYFZSA-N 0 1 510.997 4.870 1 0 KJAFMN CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095680050 562788352 /nfs/dbraw/zinc/78/83/52/562788352.db2.gz RURUHYNYQQVMIA-NOMHHCBYSA-N 0 1 573.719 4.950 1 0 KJAFMN CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@H](C)N(Cc2cccnc2)C[C@@H]1C ZINC000095690402 562788416 /nfs/dbraw/zinc/78/84/16/562788416.db2.gz HCXQDEKJJPGAJR-NOMHHCBYSA-N 0 1 573.719 4.950 1 0 KJAFMN CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@H]1C ZINC000095690406 562788445 /nfs/dbraw/zinc/78/84/45/562788445.db2.gz HCXQDEKJJPGAJR-LGVUCKNBSA-N 0 1 573.719 4.950 1 0 KJAFMN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O ZINC000095702102 562788640 /nfs/dbraw/zinc/78/86/40/562788640.db2.gz YLUIFZNBWDKEKC-DVHCVUMVSA-N 0 1 530.637 4.532 1 0 KJAFMN C[C@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)CC2CC2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3cccs3)cc2C1=O ZINC000095772113 562788974 /nfs/dbraw/zinc/78/89/74/562788974.db2.gz IYCVLTDEPWEIGA-FPZRTEDSSA-N 0 1 607.839 4.686 1 0 KJAFMN CCC[N@@H+](C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3cccs3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095773174 562788991 /nfs/dbraw/zinc/78/89/91/562788991.db2.gz NZFAVQJJGPFPMC-MTPWMDRRSA-N 0 1 595.828 4.686 1 0 KJAFMN Cc1noc(C)c1S(=O)(=O)[N-]c1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](C[N@@H+](C)Cc1ccc3c(c1)OCO3)OCCCC[C@@H](C)O2 ZINC000095781674 562789051 /nfs/dbraw/zinc/78/90/51/562789051.db2.gz JMAGDYLBMGAGJH-MHKBJHHRSA-N 0 1 700.855 4.748 1 0 KJAFMN COc1ccc2c(c1)[nH]c1c2C2(CN(Cc3ccccc3OC)C2)CN(C(=O)Nc2ccc(F)cc2)[C@@H]1CO ZINC000095795973 562789121 /nfs/dbraw/zinc/78/91/21/562789121.db2.gz URCVRRDIBGNQFM-RUZDIDTESA-N 0 1 530.600 4.659 1 0 KJAFMN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O ZINC000095808033 562789267 /nfs/dbraw/zinc/78/92/67/562789267.db2.gz JVPVFFAAKYHQAE-TXAHVWHTSA-N 0 1 636.753 4.521 1 0 KJAFMN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O ZINC000095809581 562789239 /nfs/dbraw/zinc/78/92/39/562789239.db2.gz JVPVFFAAKYHQAE-XNSHOJTPSA-N 0 1 636.753 4.521 1 0 KJAFMN Cc1noc(C)c1S(=O)(=O)[N-]c1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](C[N@@H+](C)Cc1ccc3c(c1)OCO3)OCCCC[C@@H](C)O2 ZINC000095820348 562789261 /nfs/dbraw/zinc/78/92/61/562789261.db2.gz JMAGDYLBMGAGJH-RIVRSQNBSA-N 0 1 700.855 4.748 1 0 KJAFMN CCC[N@@H+](C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095821983 562789197 /nfs/dbraw/zinc/78/91/97/562789197.db2.gz ZAMGSALMCFAIEX-RPQPUBLWSA-N 0 1 589.799 4.625 1 0 KJAFMN CCC[N@H+](C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095821983 562789196 /nfs/dbraw/zinc/78/91/96/562789196.db2.gz ZAMGSALMCFAIEX-RPQPUBLWSA-N 0 1 589.799 4.625 1 0 KJAFMN C[C@@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccc(C(F)(F)F)cc2)Oc2c([N-]S(=O)(=O)c3ccc(F)cc3)cccc2C1=O ZINC000095846577 562789537 /nfs/dbraw/zinc/78/95/37/562789537.db2.gz FEYBLBFDAMWCAP-OSOCVKALSA-N 0 1 623.669 4.997 1 0 KJAFMN C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O ZINC000095850483 562789592 /nfs/dbraw/zinc/78/95/92/562789592.db2.gz XWYASVXGKKAPNO-BVFVYWQFSA-N 0 1 634.677 4.890 1 0 KJAFMN C[C@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc(C(=O)[O-])cc2)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O ZINC000095862627 562789695 /nfs/dbraw/zinc/78/96/95/562789695.db2.gz BETMRPFKYDXCSX-HIRWGAFWSA-N 0 1 578.641 4.520 1 0 KJAFMN COc1ccc2c(c1)n(C)c1c2C2(CN(Cc3cccc(OC)c3)C2)CN(C(=O)Nc2ccc(F)cc2)[C@H]1CO ZINC000095865381 562789775 /nfs/dbraw/zinc/78/97/75/562789775.db2.gz NPSDRWUFVIOEIU-MHZLTWQESA-N 0 1 544.627 4.669 1 0 KJAFMN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cc(Cl)cc(Cl)c2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O ZINC000095872142 562790004 /nfs/dbraw/zinc/79/00/04/562790004.db2.gz NLEAZVYOBBBRRZ-LZJCXSABSA-N 0 1 571.505 4.993 1 0 KJAFMN COc1cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c(O)c1C[C@@H]1C(=O)CCCC1(C)C ZINC000095912143 560057557 /nfs/dbraw/zinc/05/75/57/560057557.db2.gz UXFOPNAVDQIGLR-LJQANCHMSA-N 0 1 522.550 4.963 1 0 biogenic,in-vitro KJAFMN Cc1cc(-c2cccc3cc[nH]c32)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12 ZINC000096167759 562790525 /nfs/dbraw/zinc/79/05/25/562790525.db2.gz AELDOLQIMDACJE-UHFFFAOYSA-N 0 1 527.654 4.599 1 0 KJAFMN CC(=O)Nc1cc(-c2c(C)cccc2C)cc2nnc(Nc3ccc(S(=O)(=O)N(CCN4CCCC4)C(C)=O)cc3)nc21 ZINC000096167765 562790587 /nfs/dbraw/zinc/79/05/87/562790587.db2.gz XAOYXVXFTLCFFS-UHFFFAOYSA-N 0 1 601.733 4.644 1 0 KJAFMN Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1ccc(Cl)s1 ZINC000096167767 562790572 /nfs/dbraw/zinc/79/05/72/562790572.db2.gz QSFAEMGTGUGFJM-UHFFFAOYSA-N 0 1 529.091 4.833 1 0 KJAFMN CCOc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1ccccc1C ZINC000096167784 562790563 /nfs/dbraw/zinc/79/05/63/562790563.db2.gz RABWWHDTLCYSAK-UHFFFAOYSA-N 0 1 532.670 4.517 1 0 KJAFMN Cc1cc2nc(Nc3ccc(S(=O)(=O)N(C)CCN4CCCC4)cc3)nnc2cc1-c1cc(O)ccc1Cl ZINC000096167817 562790658 /nfs/dbraw/zinc/79/06/58/562790658.db2.gz QMYFDPSEBZLKFW-UHFFFAOYSA-N 0 1 553.088 4.819 1 0 KJAFMN COc1ccc(C(F)(F)F)cc1-c1cccc2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nn21 ZINC000096169747 562790813 /nfs/dbraw/zinc/79/08/13/562790813.db2.gz PPWUHEVYHPGQSX-UHFFFAOYSA-N 0 1 538.574 4.656 1 0 KJAFMN COc1ncc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(C4CCN(CC(=O)N(C)C)CC4)cc3)nc12 ZINC000096169784 562790844 /nfs/dbraw/zinc/79/08/44/562790844.db2.gz SIJHEZJMLCLWJK-UHFFFAOYSA-N 0 1 553.589 4.830 1 0 KJAFMN CN(C)C(=O)CN1CCC(c2ccc(Nc3nc4c(-c5cnn(-c6ccc(F)cc6)c5)cccn4n3)cc2)CC1 ZINC000096169788 562790820 /nfs/dbraw/zinc/79/08/20/562790820.db2.gz WRKUJCHNZTZQDY-UHFFFAOYSA-N 0 1 538.631 4.732 1 0 KJAFMN COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nc12 ZINC000096169820 562790828 /nfs/dbraw/zinc/79/08/28/562790828.db2.gz WCSBGNBUVBTZDJ-UHFFFAOYSA-N 0 1 538.574 4.656 1 0 KJAFMN COc1cccc(-c2cccn3nc(Nc4ccc(C5CCN(CC(=O)N(C)C)CC5)cc4)nc23)c1F ZINC000096169853 562790916 /nfs/dbraw/zinc/79/09/16/562790916.db2.gz LTYFMRWWVMIIDH-UHFFFAOYSA-N 0 1 502.594 4.555 1 0 KJAFMN COc1ccc(-c2cccn3nc(Nc4ccc(C5CCN(CC(=O)N(C)C)CC5)cc4)nc23)c(F)c1 ZINC000096169863 562790873 /nfs/dbraw/zinc/79/08/73/562790873.db2.gz OMJRJJUYVFIFHZ-UHFFFAOYSA-N 0 1 502.594 4.555 1 0 KJAFMN CN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5cc(Cl)ccc5OCC(F)F)cccn4n3)cc2CC1 ZINC000096169881 562790878 /nfs/dbraw/zinc/79/08/78/562790878.db2.gz LEIBZNRWKCLSOA-UHFFFAOYSA-N 0 1 555.029 4.926 1 0 KJAFMN CCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(C)cc(OC)c4C)c4nccnc34)nc2)CC1 ZINC000096173413 562791382 /nfs/dbraw/zinc/79/13/82/562791382.db2.gz KSTQBMSGBOVDHJ-UHFFFAOYSA-N 0 1 510.642 4.707 1 0 KJAFMN COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c3ncccc23)c1F ZINC000096173431 562791412 /nfs/dbraw/zinc/79/14/12/562791412.db2.gz LYMUUHRXBLNABW-UHFFFAOYSA-N 0 1 533.579 4.592 1 0 KJAFMN c1ccc2c(c1)Nc1ncccc1-n1c(-c3ccc(CN4CCN(Cc5ccncc5)CC4)cc3)nnc1-2 ZINC000096174004 562791602 /nfs/dbraw/zinc/79/16/02/562791602.db2.gz GSHGZXZQZKSFGB-UHFFFAOYSA-N 0 1 500.610 4.766 1 0 KJAFMN COC(=O)c1sccc1S(=O)(=O)NC1CCN(Cc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CC1 ZINC000096174078 562791648 /nfs/dbraw/zinc/79/16/48/562791648.db2.gz IPOMQFKSRKWRFO-UHFFFAOYSA-N 0 1 627.752 4.844 1 0 KJAFMN Cc1noc(C)c1S(=O)(=O)NC1CCN(Cc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CC1 ZINC000096174079 562791619 /nfs/dbraw/zinc/79/16/19/562791619.db2.gz FNSLAJGDRDCPBK-UHFFFAOYSA-N 0 1 582.690 4.601 1 0 KJAFMN CC(=O)Nc1ccc(S(=O)(=O)NC2CCN(Cc3ccc(-c4nnc5n4-c4cccnc4Nc4ccccc4-5)cc3)CC2)cc1 ZINC000096174084 562791615 /nfs/dbraw/zinc/79/16/15/562791615.db2.gz UJYJYCOMACPPJS-UHFFFAOYSA-N 0 1 620.739 4.955 1 0 KJAFMN CC(C)CS(=O)(=O)NC1CCN(Cc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CC1 ZINC000096174087 562791642 /nfs/dbraw/zinc/79/16/42/562791642.db2.gz FUMKLKRMWDGWEZ-UHFFFAOYSA-N 0 1 543.697 4.593 1 0 KJAFMN O=S(=O)(NC1CCN(Cc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CC1)c1ccc2c(c1)OCCO2 ZINC000096174089 562791667 /nfs/dbraw/zinc/79/16/67/562791667.db2.gz APJRQHYPFKVIGN-UHFFFAOYSA-N 0 1 621.723 4.767 1 0 KJAFMN CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1 ZINC000096174204 562791788 /nfs/dbraw/zinc/79/17/88/562791788.db2.gz UKVHZKDIIKSUPY-BHVANESWSA-N 0 1 628.737 4.736 1 0 KJAFMN COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Nc2ncnc3ccc(C4=CC[NH2+]C4)nc32)c1 ZINC000096175753 562792014 /nfs/dbraw/zinc/79/20/14/562792014.db2.gz TYFKCSQYJXKFDZ-UHFFFAOYSA-N 0 1 601.733 4.993 1 0 KJAFMN COCCN1CCN(c2ccc3ncnc(Sc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4C)c3n2)CC1 ZINC000096175774 562791959 /nfs/dbraw/zinc/79/19/59/562791959.db2.gz AJNDDEPZBXJTQD-UHFFFAOYSA-N 0 1 561.712 4.791 1 0 KJAFMN C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl ZINC000096258151 562792854 /nfs/dbraw/zinc/79/28/54/562792854.db2.gz QALHYNRHVGLOEL-MRXNPFEDSA-N 0 1 533.431 4.961 1 0 KJAFMN C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl ZINC000096258159 562792815 /nfs/dbraw/zinc/79/28/15/562792815.db2.gz CEYWYXBKNMNKBH-OAHLLOKOSA-N 0 1 519.404 4.965 1 0 KJAFMN CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Nc5cc(C(C)(C)C)on5)cc4)[nH]n3)cc2)CC1 ZINC000096270649 562793305 /nfs/dbraw/zinc/79/33/05/562793305.db2.gz DVJRDKAXQCFWKO-UHFFFAOYSA-N 0 1 570.698 4.684 1 0 KJAFMN Cc1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]3)cc2Cl)no1 ZINC000096270661 562793312 /nfs/dbraw/zinc/79/33/12/562793312.db2.gz MCTMTSDANQESNV-UHFFFAOYSA-N 0 1 535.008 4.675 1 0 KJAFMN COc1cc(=O)oc2cc(OCCCCN3CCN(CC(=O)Nc4c5ccccc5nc5c4CCCC5)CC3)ccc12 ZINC000096271826 562793871 /nfs/dbraw/zinc/79/38/71/562793871.db2.gz XYMNXQZLQMQWHO-UHFFFAOYSA-N 0 1 570.690 4.644 1 0 KJAFMN O=C(CN1CCN(CCCCOc2ccc3ccc(=O)oc3c2)CC1)Nc1c2ccccc2nc2c1CCCC2 ZINC000096271841 562793924 /nfs/dbraw/zinc/79/39/24/562793924.db2.gz HRESYZKNQSWLGX-UHFFFAOYSA-N 0 1 540.664 4.635 1 0 KJAFMN Cc1cc(=O)oc2cc(OCCCCN3CCN(CC(=O)Nc4c5ccccc5nc5c4CCCC5)CC3)ccc12 ZINC000096271843 562793917 /nfs/dbraw/zinc/79/39/17/562793917.db2.gz JIZMVVINYFLRDM-UHFFFAOYSA-N 0 1 554.691 4.944 1 0 KJAFMN CCN(CC)c1nc(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)[O-])c(N(CC)c2cccnc2)c[nH+]1 ZINC000096273504 562794504 /nfs/dbraw/zinc/79/45/04/562794504.db2.gz XZFJCAFPBMJEOX-DEOSSOPVSA-N 0 1 547.660 4.578 1 0 KJAFMN COc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc3c(N)[nH+]ccc3c2)n1 ZINC000096283213 562794774 /nfs/dbraw/zinc/79/47/74/562794774.db2.gz UVNHLBMANWDQRC-UHFFFAOYSA-N 0 1 527.581 4.614 1 0 KJAFMN CNc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc3c(N)[nH+]ccc3c2)n1 ZINC000096283218 562794843 /nfs/dbraw/zinc/79/48/43/562794843.db2.gz OGSWPCCMSSMXTK-UHFFFAOYSA-N 0 1 526.597 4.647 1 0 KJAFMN CN(C)c1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc3c(N)[nH+]ccc3c2)n1 ZINC000096283219 562794817 /nfs/dbraw/zinc/79/48/17/562794817.db2.gz YWIXUJBYTOCIRC-UHFFFAOYSA-N 0 1 540.624 4.671 1 0 KJAFMN Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5Cc5ccccc54)CC3)CC2)ccn1 ZINC000096285181 562795498 /nfs/dbraw/zinc/79/54/98/562795498.db2.gz AUKNZSATOILHNI-UHFFFAOYSA-N 0 1 513.661 4.570 1 0 KJAFMN Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4c5ccccc5Sc5cccnc54)CC3)CC2)ccn1 ZINC000096285182 562795487 /nfs/dbraw/zinc/79/54/87/562795487.db2.gz PFMVLMOJJHQYJP-UHFFFAOYSA-N 0 1 518.662 4.657 1 0 KJAFMN Cc1nc(Oc2ccc(C(N)=O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1 ZINC000096285395 562795573 /nfs/dbraw/zinc/79/55/73/562795573.db2.gz OKRZBWWJVVVKHT-PMERELPUSA-N 0 1 569.706 4.904 1 0 KJAFMN CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12 ZINC000096900190 562796726 /nfs/dbraw/zinc/79/67/26/562796726.db2.gz LKBQETKGWDWQQB-PXJZQJOASA-N 0 1 500.728 4.987 1 0 KJAFMN COc1cc(C(=O)N[C@H](CN2CCN(c3cccc(O)c3)[C@@H](C)C2)C(C)C)ccc1Oc1ccccc1O ZINC000096909589 562799669 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ZINC000148273479 562840817 /nfs/dbraw/zinc/84/08/17/562840817.db2.gz FNTMBSGOSLNBSV-IBGZPJMESA-N 0 1 611.604 4.526 1 0 KJAFMN CCN1CCN(c2ncc3ncnc(Nc4cc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)ccc4F)c3n2)CC1 ZINC000148282319 562840842 /nfs/dbraw/zinc/84/08/42/562840842.db2.gz WYKPACSMDZZALX-UHFFFAOYSA-N 0 1 570.551 4.724 1 0 KJAFMN COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5C[C@H]6C[C@@H]5CN6C)nc43)c2)cc1C(F)(F)F ZINC000148293209 562840883 /nfs/dbraw/zinc/84/08/83/562840883.db2.gz VAWXXZSPNUXHLH-RTBURBONSA-N 0 1 564.572 4.644 1 0 KJAFMN CCN1CCN(c2cc(NC(=O)c3ccc(C)c(Nc4ncnc5cnc(N6CCOCC6)nc54)c3)cc(C(F)(F)F)c2)CC1 ZINC000148298323 562840885 /nfs/dbraw/zinc/84/08/85/562840885.db2.gz YVHAKUDUBZKXRW-UHFFFAOYSA-N 0 1 621.668 4.721 1 0 KJAFMN CCN1CCN(c2cc(NC(=O)c3ccc(C)c(Nc4ncnc5cnc(N(C)CCOC)nc54)c3)cc(C(F)(F)F)c2)CC1 ZINC000148310730 562840957 /nfs/dbraw/zinc/84/09/57/562840957.db2.gz UOZBUPKINCADSV-UHFFFAOYSA-N 0 1 623.684 4.967 1 0 KJAFMN Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2cnc(N3CCN(C(C)C)CC3)nc21 ZINC000148321042 562841018 /nfs/dbraw/zinc/84/10/18/562841018.db2.gz JXDQBQJDLDMFRY-UHFFFAOYSA-N 0 1 529.649 4.540 1 0 KJAFMN Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N(C)CCF)nc21 ZINC000148338291 562841035 /nfs/dbraw/zinc/84/10/35/562841035.db2.gz SDFGLXDINNJUKG-UHFFFAOYSA-N 0 1 597.621 4.900 1 0 KJAFMN CCN1CCN(c2ncc3ncnc(Nc4cc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)ccc4C)c3n2)CC1 ZINC000148350410 562841135 /nfs/dbraw/zinc/84/11/35/562841135.db2.gz VTALXZIIPKYSJR-UHFFFAOYSA-N 0 1 566.588 4.893 1 0 KJAFMN Cc1ccc(C(=O)Nc2ccnc(C(C)(C)C)c2)cc1Nc1ncnc2cnc(N(C)C3CC(N4CCN(C)CC4)C3)nc21 ZINC000148373361 562841224 /nfs/dbraw/zinc/84/12/24/562841224.db2.gz YQCUDFRQGAIASS-UHFFFAOYSA-N 0 1 594.768 4.631 1 0 KJAFMN CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc43)c(NCCF)c2)CC1 ZINC000148522036 562841469 /nfs/dbraw/zinc/84/14/69/562841469.db2.gz HXYIPFOMCPLBAX-UHFFFAOYSA-N 0 1 522.575 4.817 1 0 KJAFMN COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 ZINC000148739267 562841726 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O=C(CNc1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc21)NC1CN([C@H]2CC[C@H](n3ccccc3=O)CC2)C1 ZINC000149171363 562842308 /nfs/dbraw/zinc/84/23/08/562842308.db2.gz BCQMWAUVNRXNEG-KDURUIRLSA-N 0 1 567.534 4.830 1 0 KJAFMN Cc1cc(F)ccc1Nc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)cnc2c(S(=O)(=O)NCC(F)(F)F)cnn21 ZINC000149377442 562842660 /nfs/dbraw/zinc/84/26/60/562842660.db2.gz QURQYSNPKJFMGS-UHFFFAOYSA-N 0 1 608.593 4.920 1 0 KJAFMN O=C(NC1CCN(c2ncccc2Cl)CC1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1 ZINC000149799305 562842731 /nfs/dbraw/zinc/84/27/31/562842731.db2.gz SBXVIUHANNPIPC-UHFFFAOYSA-N 0 1 545.087 4.640 1 0 KJAFMN O=C(NC1CCN(c2ccccc2)CC1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1 ZINC000149931242 562842830 /nfs/dbraw/zinc/84/28/30/562842830.db2.gz CIHLCQQNJXQNIW-UHFFFAOYSA-N 0 1 509.654 4.591 1 0 KJAFMN NC(=O)C1(NC(=O)[C@@H](CCCC(=O)[O-])NC(=O)[C@@H](CCCCNC(=O)C=Cc2cccnc2)NC(=O)c2cccc(Nc3[nH]c4cc(Br)ccc4[nH+]3)c2)CCCCC1 ZINC000150522020 562843508 /nfs/dbraw/zinc/84/35/08/562843508.db2.gz QWIJSVXVEPHLFX-IDPUZZCCSA-N 0 1 858.795 4.606 1 0 KJAFMN NC(=O)C1(NC(=O)[C@@H](CCCC(=O)[O-])NC(=O)[C@@H](CCCCNC(=O)C=Cc2cccnc2)NC(=O)c2cccc(Nc3[nH]c4ccc(Br)cc4[nH+]3)c2)CCCCC1 ZINC000150522020 562843506 /nfs/dbraw/zinc/84/35/06/562843506.db2.gz QWIJSVXVEPHLFX-IDPUZZCCSA-N 0 1 858.795 4.606 1 0 KJAFMN CCS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3c(NC(=O)/C=C/c4ccc(OC(C)=O)c(OC(C)=O)c4)cccc32)cc1 ZINC000150522839 562843581 /nfs/dbraw/zinc/84/35/81/562843581.db2.gz MRMJJYYMBYCCON-LDADJPATSA-N 0 1 636.704 4.937 1 0 KJAFMN O=C(CCN1CCN(CCOCCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc32)c2sc3ccccc3c21 ZINC000150546467 562844464 /nfs/dbraw/zinc/84/44/64/562844464.db2.gz MWPHIKVBDOYVMC-UHFFFAOYSA-N 0 1 656.805 4.620 1 0 KJAFMN CC(C)[C@H](C(=O)N[C@H]1C(=O)Cc2ccccc21)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc21 ZINC000150552082 562844608 /nfs/dbraw/zinc/84/46/08/562844608.db2.gz DFNKWPRURUYDIC-GRQIATABSA-N 0 1 737.898 4.888 1 0 KJAFMN NC(=O)C1(NC(=O)[C@@H](CCCC(=O)[O-])NC(=O)[C@@H](CCCCNC(=O)C=Cc2cccnc2)NC(=O)Cc2ccc(Nc3[nH]c4cc(Br)ccc4[nH+]3)cc2)CCCCC1 ZINC000150556124 562844741 /nfs/dbraw/zinc/84/47/41/562844741.db2.gz IMKRQIMVWJMELO-SNZCJXDOSA-N 0 1 872.822 4.535 1 0 KJAFMN NC(=O)C1(NC(=O)[C@@H](CCCC(=O)[O-])NC(=O)[C@@H](CCCCNC(=O)C=Cc2cccnc2)NC(=O)Cc2ccc(Nc3[nH]c4ccc(Br)cc4[nH+]3)cc2)CCCCC1 ZINC000150556124 562844739 /nfs/dbraw/zinc/84/47/39/562844739.db2.gz IMKRQIMVWJMELO-SNZCJXDOSA-N 0 1 872.822 4.535 1 0 KJAFMN CC[N@@H+]1C[C@H]2C[C@@H](C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)[N-]S(=O)(=O)N(C)C)cc3n1C2 ZINC000150597772 562846816 /nfs/dbraw/zinc/84/68/16/562846816.db2.gz IUJMDPKKCAMEQP-QDFUAKMASA-N 0 1 659.853 4.693 1 0 KJAFMN CC[N@H+]1C[C@H]2C[C@@H](C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)[N-]S(=O)(=O)N(C)C)cc3n1C2 ZINC000150597772 562846815 /nfs/dbraw/zinc/84/68/15/562846815.db2.gz IUJMDPKKCAMEQP-QDFUAKMASA-N 0 1 659.853 4.693 1 0 KJAFMN COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1C[C@H]3CC[C@@H](C1)[N@@H+]3C)Cn1c3cc(C(=O)[N-]S(=O)(=O)N(C)C)ccc3c(C3CCCCC3)c1-2 ZINC000150598297 562846831 /nfs/dbraw/zinc/84/68/31/562846831.db2.gz NGOKHMMSOIFOKA-JXOBZBRWSA-N 0 1 659.853 4.693 1 0 KJAFMN COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1C[C@@H](C)[N@H+](C)[C@@H](C)C1)Cn1c3cc(C(=O)[N-]S(=O)(=O)N(C)C)ccc3c(C3CCCCC3)c1-2 ZINC000150598434 562846875 /nfs/dbraw/zinc/84/68/75/562846875.db2.gz BDIRYRDVYCQVOY-RZGMUYKTSA-N 0 1 661.869 4.939 1 0 KJAFMN COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1)Cn1c3cc(C(=O)[N-]S(=O)(=O)N(C)C)ccc3c(C3CCCCC3)c1-2 ZINC000150598434 562846874 /nfs/dbraw/zinc/84/68/74/562846874.db2.gz BDIRYRDVYCQVOY-RZGMUYKTSA-N 0 1 661.869 4.939 1 0 KJAFMN COc1ccc2c(c1)[C@H]1C[C@]1(C(=O)N1C[C@@H](C)[N@H+](C)[C@@H](C)C1)Cn1c3cc(C(=O)[N-]S(=O)(=O)N(C)C)ccc3c(C3CCCCC3)c1-2 ZINC000150598437 562846857 /nfs/dbraw/zinc/84/68/57/562846857.db2.gz BDIRYRDVYCQVOY-VCBBNLLWSA-N 0 1 661.869 4.939 1 0 KJAFMN COc1ccc2c(c1)[C@H]1C[C@]1(C(=O)N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1)Cn1c3cc(C(=O)[N-]S(=O)(=O)N(C)C)ccc3c(C3CCCCC3)c1-2 ZINC000150598437 562846856 /nfs/dbraw/zinc/84/68/56/562846856.db2.gz BDIRYRDVYCQVOY-VCBBNLLWSA-N 0 1 661.869 4.939 1 0 KJAFMN COc1ccc2c(c1)[C@@H]1C[C@@]1(C(=O)N1C[C@@H](C)[N@H+](C)[C@@H](C)C1)Cn1c3cc(C(=O)[N-]S(=O)(=O)N(C)C)ccc3c(C3CCCCC3)c1-2 ZINC000150598440 562846888 /nfs/dbraw/zinc/84/68/88/562846888.db2.gz BDIRYRDVYCQVOY-VOLSJNRBSA-N 0 1 661.869 4.939 1 0 KJAFMN COc1ccc2c(c1)[C@@H]1C[C@@]1(C(=O)N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1)Cn1c3cc(C(=O)[N-]S(=O)(=O)N(C)C)ccc3c(C3CCCCC3)c1-2 ZINC000150598440 562846887 /nfs/dbraw/zinc/84/68/87/562846887.db2.gz BDIRYRDVYCQVOY-VOLSJNRBSA-N 0 1 661.869 4.939 1 0 KJAFMN COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C[C@@H](C)[N@H+](C)[C@@H](C)C1)Cn1c3cc(C(=O)[N-]S(=O)(=O)N(C)C)ccc3c(C3CCCCC3)c1-2 ZINC000150598442 562846872 /nfs/dbraw/zinc/84/68/72/562846872.db2.gz BDIRYRDVYCQVOY-GMLOMHQKSA-N 0 1 661.869 4.939 1 0 KJAFMN COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1)Cn1c3cc(C(=O)[N-]S(=O)(=O)N(C)C)ccc3c(C3CCCCC3)c1-2 ZINC000150598442 562846871 /nfs/dbraw/zinc/84/68/71/562846871.db2.gz BDIRYRDVYCQVOY-GMLOMHQKSA-N 0 1 661.869 4.939 1 0 KJAFMN O=C(COc1ccc(-c2cc(=O)c3c(O)cc(OCC(=O)OCCCCCCO[N+](=O)[O-])cc3o2)cc1)OCCCCCCO[N+](=O)[O-] ZINC000150602576 562847332 /nfs/dbraw/zinc/84/73/32/562847332.db2.gz KINCNTHEJKJJCC-UHFFFAOYSA-N 0 1 676.628 4.547 1 0 KJAFMN O=C(COc1ccc(-c2cc(O)c3c(=O)cc(OCC(=O)OCCCCCCO[N+](=O)[O-])cc-3o2)cc1)OCCCCCCO[N+](=O)[O-] ZINC000150602576 562847330 /nfs/dbraw/zinc/84/73/30/562847330.db2.gz KINCNTHEJKJJCC-UHFFFAOYSA-N 0 1 676.628 4.547 1 0 KJAFMN CC(C)(C)CCN1C(=O)[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)S[C@H]1c1ccccc1N1CCN(CCO)CC1 ZINC000150606222 562847870 /nfs/dbraw/zinc/84/78/70/562847870.db2.gz JGNOPXGYDFBQQX-FJQKOURKSA-N 0 1 662.901 4.609 1 0 KJAFMN CC(C)(C)CCN1C(=O)[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)S[C@@H]1c1ccccc1N1CCN(CCO)CC1 ZINC000150606225 562847858 /nfs/dbraw/zinc/84/78/58/562847858.db2.gz JGNOPXGYDFBQQX-QIKUIUABSA-N 0 1 662.901 4.609 1 0 KJAFMN CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)S[C@H]1c1ccccc1N1CCN(CCO)CC1 ZINC000150606229 562847878 /nfs/dbraw/zinc/84/78/78/562847878.db2.gz JGNOPXGYDFBQQX-VBTAUBHQSA-N 0 1 662.901 4.609 1 0 KJAFMN CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)S[C@@H]1c1ccccc1N1CCN(CCO)CC1 ZINC000150606233 562847864 /nfs/dbraw/zinc/84/78/64/562847864.db2.gz JGNOPXGYDFBQQX-AFPLUKJUSA-N 0 1 662.901 4.609 1 0 KJAFMN COC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@@H](O)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C ZINC000163815553 562849433 /nfs/dbraw/zinc/84/94/33/562849433.db2.gz OAFWGNRJKQOTQZ-JORZLXMFSA-N 0 1 794.910 4.803 1 0 KJAFMN COC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5[nH]c([C@@H]6C[C@@H](O)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)cc3)cc2[nH]1)C(C)C ZINC000163815553 562849432 /nfs/dbraw/zinc/84/94/32/562849432.db2.gz OAFWGNRJKQOTQZ-JORZLXMFSA-N 0 1 794.910 4.803 1 0 KJAFMN COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Nc2ncnc3ccc(C[C@@H]4C[NH2+]CCOC4)nc32)c1 ZINC000165026906 562849810 /nfs/dbraw/zinc/84/98/10/562849810.db2.gz BSLRFNAVGVDTIM-OAQYLSRUSA-N 0 1 647.802 4.785 1 0 KJAFMN COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Nc2ncnc3ccc(C[C@H]4C[NH2+]CCOC4)nc32)c1 ZINC000165027024 562849823 /nfs/dbraw/zinc/84/98/23/562849823.db2.gz BSLRFNAVGVDTIM-NRFANRHFSA-N 0 1 647.802 4.785 1 0 KJAFMN CCOC(=O)[C@@H]1CCCC[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2nc(C)c([nH]2)-c2ccc(NC(=O)OC)cc2N1 ZINC000165142873 562849848 /nfs/dbraw/zinc/84/98/48/562849848.db2.gz HUQIVGQYQXYCFB-BJQPXWLRSA-N 0 1 648.124 4.981 1 0 KJAFMN CCN1CCN(c2cc(NC(=O)c3ccc(C)c(Nc4ncnc5c(N)nc(N6CCCOCC6)nc45)c3)cc(C(F)(F)F)c2)CC1 ZINC000165256971 562849960 /nfs/dbraw/zinc/84/99/60/562849960.db2.gz GUNQASMOQKWWHV-UHFFFAOYSA-N 0 1 650.710 4.694 1 0 KJAFMN COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Nc2ncnc3cnc(N4CCC[N@@H+](C)CC4)nc32)c1 ZINC000165265941 562850032 /nfs/dbraw/zinc/85/00/32/562850032.db2.gz CBDMTQKVXYKZOT-UHFFFAOYSA-N 0 1 647.806 4.544 1 0 KJAFMN COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Nc2ncnc3cnc(N4CCC[N@H+](C)CC4)nc32)c1 ZINC000165265941 562850031 /nfs/dbraw/zinc/85/00/31/562850031.db2.gz CBDMTQKVXYKZOT-UHFFFAOYSA-N 0 1 647.806 4.544 1 0 KJAFMN CCOCC[N@@H+]1C[C@@]23COC[C@@]2(CN(C(=O)[C@]24C[C@H]2c2cc(OC)ccc2-c2c(C5CCCCC5)c5ccc(C(=O)[N-]S(=O)(=O)N(C)C)cc5n2C4)C3)C1 ZINC000165423680 562850253 /nfs/dbraw/zinc/85/02/53/562850253.db2.gz JNBHSPWUMIZNOO-MRIFCXHNSA-N 0 1 759.970 4.585 1 0 KJAFMN Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncnc2c(N)nc(N3CCN(C(C)C)CC3)nc12 ZINC000166171433 562850335 /nfs/dbraw/zinc/85/03/35/562850335.db2.gz KWVUFWMRGILKBR-UHFFFAOYSA-N 0 1 565.604 4.856 1 0 KJAFMN Cc1ccc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N(C)C)nc21 ZINC000166184224 562850399 /nfs/dbraw/zinc/85/03/99/562850399.db2.gz BGLBZTRKZFFOML-UHFFFAOYSA-N 0 1 565.604 4.561 1 0 KJAFMN COc1ncc2ncnc(Nc3cc(NC(=O)c4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)c2n1 ZINC000166185239 562850387 /nfs/dbraw/zinc/85/03/87/562850387.db2.gz YDFOZWNOBIFARV-UHFFFAOYSA-N 0 1 552.561 4.503 1 0 KJAFMN Cc1nc2cnccc2n1-c1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1 ZINC000167974222 562851195 /nfs/dbraw/zinc/85/11/95/562851195.db2.gz IDJGZIRMUKWDTN-UHFFFAOYSA-N 0 1 530.632 4.899 1 0 KJAFMN CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1ccn2C(C)C ZINC000168983065 562851589 /nfs/dbraw/zinc/85/15/89/562851589.db2.gz XTCIYPDQRLMSDH-UHFFFAOYSA-N 0 1 540.712 4.915 1 0 KJAFMN COCCCCN1CCN(C(=O)c2cc3c4c(cnn4C4CCC(F)(F)CC4)c(=O)[nH]c3cc2C)C[C@@H]1C ZINC000169271959 562851703 /nfs/dbraw/zinc/85/17/03/562851703.db2.gz WHBJTVHQIUCXKB-IBGZPJMESA-N 0 1 529.632 4.510 1 0 KJAFMN COCCCC[N@H+]1CCN(C(=O)c2cc3c4c(cnn4C4CCC(F)(F)CC4)c(=O)[nH]c3cc2C)C[C@@H]1C ZINC000169271959 562851702 /nfs/dbraw/zinc/85/17/02/562851702.db2.gz WHBJTVHQIUCXKB-IBGZPJMESA-N 0 1 529.632 4.510 1 0 KJAFMN COc1ccc([C@@H]2SCC(=O)N2NC(=O)c2nc3c(C)nn(-c4ccccc4)c3nc2-c2ccccc2)cc1OC ZINC000169307134 562853760 /nfs/dbraw/zinc/85/37/60/562853760.db2.gz RVVXSGYHOUEPSB-PMERELPUSA-N 0 1 566.643 4.727 1 0 KJAFMN COc1ccc([C@H]2SCC(=O)N2NC(=O)c2nc3c(C)nn(-c4ccccc4)c3nc2-c2ccccc2)cc1OC ZINC000169307137 562853758 /nfs/dbraw/zinc/85/37/58/562853758.db2.gz RVVXSGYHOUEPSB-SSEXGKCCSA-N 0 1 566.643 4.727 1 0 KJAFMN Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)c(C(=O)NN3C(=O)CS[C@@H]3c3ccccc3)nc12 ZINC000169307138 562853745 /nfs/dbraw/zinc/85/37/45/562853745.db2.gz SZHVAGVRAVNJOX-MUUNZHRXSA-N 0 1 506.591 4.710 1 0 KJAFMN Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)c(C(=O)NN3C(=O)CS[C@H]3c3ccccc3)nc12 ZINC000169307139 562853754 /nfs/dbraw/zinc/85/37/54/562853754.db2.gz SZHVAGVRAVNJOX-NDEPHWFRSA-N 0 1 506.591 4.710 1 0 KJAFMN Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccnc1 ZINC000169311226 562855030 /nfs/dbraw/zinc/85/50/30/562855030.db2.gz VXEZGARHOOQROF-UHFFFAOYSA-N 0 1 511.548 4.661 1 0 KJAFMN Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccccn1 ZINC000169311229 562855055 /nfs/dbraw/zinc/85/50/55/562855055.db2.gz QZQHIZMWLSSLTB-UHFFFAOYSA-N 0 1 511.548 4.661 1 0 KJAFMN Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1ccncc1 ZINC000169311233 562855021 /nfs/dbraw/zinc/85/50/21/562855021.db2.gz TZCHORVPIABICS-UHFFFAOYSA-N 0 1 511.548 4.661 1 0 KJAFMN Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC(C)C)nc1 ZINC000169311248 562855043 /nfs/dbraw/zinc/85/50/43/562855043.db2.gz ZCMYRJKAOMVSNJ-UHFFFAOYSA-N 0 1 569.632 4.876 1 0 KJAFMN Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC2CC2)nc1 ZINC000169311250 562855026 /nfs/dbraw/zinc/85/50/26/562855026.db2.gz NYDFTEKCLAIVPQ-UHFFFAOYSA-N 0 1 567.616 4.630 1 0 KJAFMN Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2n[nH]cc2c1 ZINC000169311255 562855122 /nfs/dbraw/zinc/85/51/22/562855122.db2.gz RPGBOGQFYIGBSZ-UHFFFAOYSA-N 0 1 551.573 4.537 1 0 KJAFMN CC1(C)C(=O)N(Cc2ccc(F)cc2)C(=O)N1CCCCCN1CCN(c2ccc(F)cc2F)CC1 ZINC000169311324 562855148 /nfs/dbraw/zinc/85/51/48/562855148.db2.gz MRJXFXITVBOGKG-UHFFFAOYSA-N 0 1 502.581 4.639 1 0 KJAFMN CN1CCN(Cc2ccc(NC(=O)c3cccc(NC(=O)c4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1 ZINC000169311388 562855142 /nfs/dbraw/zinc/85/51/42/562855142.db2.gz JQWHOTXNAZAESI-UHFFFAOYSA-N 0 1 536.558 4.834 1 0 KJAFMN O=c1[nH][nH]c(=S)n1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000169319625 562856269 /nfs/dbraw/zinc/85/62/69/562856269.db2.gz RORWXOHVJZWEMG-VEYUFSJPSA-N 0 1 519.623 4.519 1 0 KJAFMN N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 ZINC000169321164 562856572 /nfs/dbraw/zinc/85/65/72/562856572.db2.gz ZGBDBEBSHACLIT-NNUTVPELSA-N 0 1 627.745 4.717 1 0 KJAFMN C=CC(=O)Nc1cccc(N2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3C(=O)N(C)[C@@H](Cc3ccc(F)cc3)C2=O)c1 ZINC000169323538 562857082 /nfs/dbraw/zinc/85/70/82/562857082.db2.gz OEOIRLZBJMOEMP-PMERELPUSA-N 0 1 664.742 4.606 1 0 KJAFMN C=CC(=O)Nc1cccc(N2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3C(=O)N(C)[C@H](Cc3ccc(F)cc3)C2=O)c1 ZINC000169323540 562857091 /nfs/dbraw/zinc/85/70/91/562857091.db2.gz OEOIRLZBJMOEMP-SSEXGKCCSA-N 0 1 664.742 4.606 1 0 KJAFMN CC[C@@H](c1ccc(C(=O)[O-])c(Oc2cccc(Cl)c2)c1OC)[N@H+]1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 ZINC000169326870 562857828 /nfs/dbraw/zinc/85/78/28/562857828.db2.gz LWVFVEIAPUMILP-AVRDEDQJSA-N 0 1 528.005 4.786 1 0 KJAFMN C=CC(=O)Nc1cccc(N2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3C(=O)N(C)[C@@H](c3ccccc3)C2=O)c1 ZINC000169326932 562857876 /nfs/dbraw/zinc/85/78/76/562857876.db2.gz BMYOQJPJJPXZBN-HKBQPEDESA-N 0 1 632.725 4.597 1 0 KJAFMN C=CC(=O)Nc1cccc(N2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3C(=O)N(C)[C@H](c3ccccc3)C2=O)c1 ZINC000169326934 562857929 /nfs/dbraw/zinc/85/79/29/562857929.db2.gz BMYOQJPJJPXZBN-WJOKGBTCSA-N 0 1 632.725 4.597 1 0 KJAFMN O=c1c2cc(Br)ccc2occ1[C@@H]1c2c(O)n(-c3ccccc3)c(O)c2ON1c1ccccc1 ZINC000169327156 562858022 /nfs/dbraw/zinc/85/80/22/562858022.db2.gz XGGAHKTYOICZKD-AKFKNWHVSA-N 0 1 517.335 4.607 1 0 KJAFMN CC[C@H](c1ccc(C(=O)[O-])c(Oc2cccc(Cl)c2)c1F)[N@H+]1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 ZINC000169329352 562858493 /nfs/dbraw/zinc/85/84/93/562858493.db2.gz JZHGXKCQSQSQTR-LAUBAEHRSA-N 0 1 515.969 4.916 1 0 KJAFMN CC[C@@H](c1ccc(C(=O)[O-])c(Oc2cccc(Cl)c2)c1F)[N@H+]1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 ZINC000169329353 562858534 /nfs/dbraw/zinc/85/85/34/562858534.db2.gz JZHGXKCQSQSQTR-UWJYYQICSA-N 0 1 515.969 4.916 1 0 KJAFMN [NH3+][C@@H](Cc1cc(Cl)c(Oc2cc(Cl)c(O)c(I)c2)c(I)c1)C(=O)[O-] ZINC000169342212 562860979 /nfs/dbraw/zinc/86/09/79/562860979.db2.gz HGLVUDKKHIIYCJ-LBPRGKRZSA-N 0 1 593.970 4.655 1 0 KJAFMN [NH3+][C@H](Cc1cc(Cl)c(Oc2cc(Cl)c(O)c(I)c2)c(I)c1)C(=O)[O-] ZINC000169342213 562860977 /nfs/dbraw/zinc/86/09/77/562860977.db2.gz HGLVUDKKHIIYCJ-GFCCVEGCSA-N 0 1 593.970 4.655 1 0 KJAFMN [NH3+][C@@H](Cc1cc(Br)c(Oc2cc(Br)c(O)c(I)c2)c(I)c1)C(=O)[O-] ZINC000169342220 562860975 /nfs/dbraw/zinc/86/09/75/562860975.db2.gz YIMUPVAJXIKSNV-LBPRGKRZSA-N 0 1 682.872 4.873 1 0 KJAFMN [NH3+][C@H](Cc1cc(Br)c(Oc2cc(Br)c(O)c(I)c2)c(I)c1)C(=O)[O-] ZINC000169342221 562860993 /nfs/dbraw/zinc/86/09/93/562860993.db2.gz YIMUPVAJXIKSNV-GFCCVEGCSA-N 0 1 682.872 4.873 1 0 KJAFMN C[C@@H](N1CCc2nc(-c3ccc(Cl)cc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000169343636 562861222 /nfs/dbraw/zinc/86/12/22/562861222.db2.gz CZCIRBUVHZEMQP-OYLFLEFRSA-N 0 1 501.990 4.668 1 0 KJAFMN C[C@@H](N1CCc2nc(-c3ccc(Br)cc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000169343641 562861230 /nfs/dbraw/zinc/86/12/30/562861230.db2.gz NJTMKVPGCRYNNL-OYLFLEFRSA-N 0 1 546.441 4.777 1 0 KJAFMN C[C@@H](N1CCc2nc(-c3cccc(Cl)c3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000169343643 562861204 /nfs/dbraw/zinc/86/12/04/562861204.db2.gz VMODJGDIVSQRMZ-OYLFLEFRSA-N 0 1 501.990 4.668 1 0 KJAFMN C[C@@H](N1CCc2nc(-c3cccc(Br)c3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000169343646 562861219 /nfs/dbraw/zinc/86/12/19/562861219.db2.gz SJGIAKRFGACQAI-OYLFLEFRSA-N 0 1 546.441 4.777 1 0 KJAFMN COc1ccccc1Cn1cc(-c2ccc(C(=O)NCCCCN3CCc4cc(OC)c(OC)cc4C3)cc2)nn1 ZINC000169344536 562861433 /nfs/dbraw/zinc/86/14/33/562861433.db2.gz PDMZNJVJMWVYSE-UHFFFAOYSA-N 0 1 555.679 4.588 1 0 KJAFMN COc1cccc(Cn2cc(-c3ccc(C(=O)NCCCCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)c1 ZINC000169344537 562861388 /nfs/dbraw/zinc/86/13/88/562861388.db2.gz CAGCVZHDPUUWEC-UHFFFAOYSA-N 0 1 555.679 4.588 1 0 KJAFMN COc1ccc(Cn2cc(-c3ccc(C(=O)NCCCCN4CCc5cc(OC)c(OC)cc5C4)cc3)nn2)cc1 ZINC000169344538 562861406 /nfs/dbraw/zinc/86/14/06/562861406.db2.gz SZMAHJRTRLOUAZ-UHFFFAOYSA-N 0 1 555.679 4.588 1 0 KJAFMN COc1cccc(Cn2cc(-c3cccc(C(=O)NCCCCN4CCc5cc(OC)c(OC)cc5C4)c3)nn2)c1 ZINC000169344539 562861385 /nfs/dbraw/zinc/86/13/85/562861385.db2.gz BZWZNZLYPPDXKU-UHFFFAOYSA-N 0 1 555.679 4.588 1 0 KJAFMN COc1ccc(-c2nc3ccc(-c4nc5cc(N6CCN(c7ncccn7)CC6)ccc5[nH]4)cc3[nH]2)cc1OC ZINC000169352834 562863260 /nfs/dbraw/zinc/86/32/60/562863260.db2.gz KPFBXLSZRCTESJ-UHFFFAOYSA-N 0 1 532.608 4.907 1 0 KJAFMN CCOc1ccc(-c2nc3ccc(-c4nc5cc(N6CCN(CCNC(=O)C(F)(F)F)CC6)ccc5[nH]4)cc3[nH]2)cc1 ZINC000169352844 562863284 /nfs/dbraw/zinc/86/32/84/562863284.db2.gz FKUBXBKMAQGRBJ-UHFFFAOYSA-N 0 1 577.611 4.972 1 0 KJAFMN COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C\O[C@@]2(C)Oc3c(c4c(O)cc(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C2=O ZINC000169355313 562863736 /nfs/dbraw/zinc/86/37/36/562863736.db2.gz BZOQTGADCSFWHV-PESQADFFSA-N 0 1 697.778 4.612 1 0 KJAFMN CN(C)C1=N[C@H]2[C@H](O[C@H]([C@@H](O)C3SCCCS3)[C@@H](COCc3ccccc3)[C@@H]2OCc2ccccc2)S1 ZINC000169688165 562865138 /nfs/dbraw/zinc/86/51/38/562865138.db2.gz IYBLYBDKLNYSLR-GKLJYDMOSA-N 0 1 560.807 4.720 1 0 KJAFMN CN(C)C1=N[C@H]2[C@H](O[C@H]([C@H](O)C3SCCCS3)[C@@H](COCc3ccccc3)[C@@H]2OCc2ccccc2)S1 ZINC000169688166 562865124 /nfs/dbraw/zinc/86/51/24/562865124.db2.gz IYBLYBDKLNYSLR-FBQZJRKBSA-N 0 1 560.807 4.720 1 0 KJAFMN CCCS(=O)(=O)Nc1cc(Cl)cc(-c2[nH]c(C(C)(C)C)nc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1 ZINC000169694637 562865459 /nfs/dbraw/zinc/86/54/59/562865459.db2.gz PGXGXIXGUIYWLH-HNNXBMFYSA-N 0 1 564.112 4.793 1 0 KJAFMN COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cc(Cl)cc(NS(=O)(=O)C3CC3)c2)n1 ZINC000169694638 562865453 /nfs/dbraw/zinc/86/54/53/562865453.db2.gz MAMHCUGUNJMIFH-AWEZNQCLSA-N 0 1 562.096 4.545 1 0 KJAFMN COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cc(Cl)cc(NS(=O)(=O)C(C)C)c2)n1 ZINC000169694642 562865490 /nfs/dbraw/zinc/86/54/90/562865490.db2.gz DAANUDBROOGTIX-HNNXBMFYSA-N 0 1 564.112 4.791 1 0 KJAFMN COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cc(Cl)cc(NS(=O)(=O)C3CC3)c2C)n1 ZINC000169694646 562865468 /nfs/dbraw/zinc/86/54/68/562865468.db2.gz XADYXVPCODESLX-AWEZNQCLSA-N 0 1 576.123 4.854 1 0 KJAFMN COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cc(NS(=O)(=O)C(C)C)cc(OC(F)F)c2)n1 ZINC000169694648 562865479 /nfs/dbraw/zinc/86/54/79/562865479.db2.gz DEOQVTWMGPOGMK-HNNXBMFYSA-N 0 1 595.673 4.739 1 0 KJAFMN CCCS(=O)(=O)Nc1cc(Cl)cc(-c2nc(C3CC3)[nH]c2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F ZINC000169694655 562865580 /nfs/dbraw/zinc/86/55/80/562865580.db2.gz IWPXOINNGKEFRV-ZDUSSCGKSA-N 0 1 566.059 4.512 1 0 KJAFMN COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(Cl)cc(NS(=O)(=O)CC3CC3)c2F)n1 ZINC000169694661 562865540 /nfs/dbraw/zinc/86/55/40/562865540.db2.gz HBTNXSOJJINMPX-ZDUSSCGKSA-N 0 1 578.070 4.512 1 0 KJAFMN CCCS(=O)(=O)Nc1ccc(F)c(-c2nc(C3CC3)[nH]c2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1Cl ZINC000169694664 562865532 /nfs/dbraw/zinc/86/55/32/562865532.db2.gz OXYPKVAZLSIWCF-ZDUSSCGKSA-N 0 1 566.059 4.512 1 0 KJAFMN CCCS(=O)(=O)Nc1cc(F)cc(-c2nc(C(C)(C)C)[nH]c2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1Cl ZINC000169694666 562865516 /nfs/dbraw/zinc/86/55/16/562865516.db2.gz CLJCDHLKXNEKHU-AWEZNQCLSA-N 0 1 582.102 4.932 1 0 KJAFMN CCS(=O)(=O)Nc1cc(Cl)cc(-c2nc(C(C)(C)C)[nH]c2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F ZINC000169694668 562865544 /nfs/dbraw/zinc/86/55/44/562865544.db2.gz JDPRCFICOAYFFG-ZDUSSCGKSA-N 0 1 568.075 4.542 1 0 KJAFMN COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(-c3ccc(F)cc3F)nc2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1 ZINC000169694686 562865530 /nfs/dbraw/zinc/86/55/30/562865530.db2.gz GTKCEVAUHKGKKS-LBPRGKRZSA-N 0 1 610.018 4.799 1 0 KJAFMN COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)CCC(F)(F)F)c2F)n1 ZINC000169694698 562865635 /nfs/dbraw/zinc/86/56/35/562865635.db2.gz CFFDFVPWHCZKAM-AWEZNQCLSA-N 0 1 601.627 4.821 1 0 KJAFMN CCCS(=O)(=O)Nc1cc(Cl)cc(-c2nc(C(C)(C)C)[nH]c2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F ZINC000169694699 562865612 /nfs/dbraw/zinc/86/56/12/562865612.db2.gz AAJPLZPFHRBEMQ-AWEZNQCLSA-N 0 1 582.102 4.932 1 0 KJAFMN Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1 ZINC000169697121 562866387 /nfs/dbraw/zinc/86/63/87/562866387.db2.gz CIQDQPSLIUICPX-SFHVURJKSA-N 0 1 522.886 4.819 1 0 KJAFMN Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@H]3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1 ZINC000169697122 562866409 /nfs/dbraw/zinc/86/64/09/562866409.db2.gz CIQDQPSLIUICPX-GOSISDBHSA-N 0 1 522.886 4.819 1 0 KJAFMN Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCC[C@@H]3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1 ZINC000169697130 562866438 /nfs/dbraw/zinc/86/64/38/562866438.db2.gz BRUUOQFUWNUOGV-KRWDZBQOSA-N 0 1 538.885 4.655 1 0 KJAFMN Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCC[C@H]3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1 ZINC000169697131 562866406 /nfs/dbraw/zinc/86/64/06/562866406.db2.gz BRUUOQFUWNUOGV-QGZVFWFLSA-N 0 1 538.885 4.655 1 0 KJAFMN Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@]3(C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1 ZINC000169697137 562866404 /nfs/dbraw/zinc/86/64/04/562866404.db2.gz HJCJUXBDBHUVCI-HSZRJFAPSA-N 0 1 536.913 4.993 1 0 KJAFMN Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@]3(C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1 ZINC000169697138 562866440 /nfs/dbraw/zinc/86/64/40/562866440.db2.gz HJCJUXBDBHUVCI-QHCPKHFHSA-N 0 1 536.913 4.993 1 0 KJAFMN C[C@@H](NC(=O)C(F)(F)F)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1 ZINC000169698639 562867412 /nfs/dbraw/zinc/86/74/12/562867412.db2.gz YHCFJDHOCLZHNL-LJQANCHMSA-N 0 1 625.677 4.995 1 0 KJAFMN C[C@H](NC(=O)C(F)(F)F)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1 ZINC000169698640 562867398 /nfs/dbraw/zinc/86/73/98/562867398.db2.gz YHCFJDHOCLZHNL-IBGZPJMESA-N 0 1 625.677 4.995 1 0 KJAFMN O=C([O-])[C@@H]1CCC[N@H+]([C@@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@@H]2O)C1 ZINC000169700227 562867633 /nfs/dbraw/zinc/86/76/33/562867633.db2.gz HKMGIGALVDWQLN-CDMIOBSGSA-N 0 1 556.497 4.668 1 0 KJAFMN O=C([O-])[C@H]1CCC[N@H+]([C@@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@@H]2O)C1 ZINC000169700228 562867662 /nfs/dbraw/zinc/86/76/62/562867662.db2.gz HKMGIGALVDWQLN-CECAUBDESA-N 0 1 556.497 4.668 1 0 KJAFMN COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccc(C)cc1C)CC2 ZINC000169702199 562868296 /nfs/dbraw/zinc/86/82/96/562868296.db2.gz HINUZWNLEIZIIA-UHFFFAOYSA-N 0 1 509.658 4.764 1 0 KJAFMN COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 ZINC000169702214 562868280 /nfs/dbraw/zinc/86/82/80/562868280.db2.gz VLMVSIQLDXZHRU-UHFFFAOYSA-N 0 1 516.049 4.800 1 0 KJAFMN COc1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc2-3)c(Cl)c1 ZINC000169702243 562868292 /nfs/dbraw/zinc/86/82/92/562868292.db2.gz LEINQMIHMSXYGR-UHFFFAOYSA-N 0 1 546.075 4.809 1 0 KJAFMN CC[C@@H](C)N(C)C(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1 ZINC000169702552 562868476 /nfs/dbraw/zinc/86/84/76/562868476.db2.gz XQJLPJZZKJPBNB-QFQXNSOFSA-N 0 1 554.135 4.816 1 0 KJAFMN CC[C@H](C)N(C)C(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1 ZINC000169702553 562868484 /nfs/dbraw/zinc/86/84/84/562868484.db2.gz XQJLPJZZKJPBNB-HFZDXXHNSA-N 0 1 554.135 4.816 1 0 KJAFMN C[C@@]1(Cc2ccccc2)C(=O)NC2(CCCC2)CN1Cc1ccc2cc3c(cc2n1)C[C@@]1(C3)c2cccnc2NC1=O ZINC000169703599 562868840 /nfs/dbraw/zinc/86/88/40/562868840.db2.gz UACVZJDYLGCPBW-OQBISYOISA-N 0 1 557.698 4.865 1 0 KJAFMN C[C@]1(Cc2ccccc2)C(=O)NC2(CCCC2)CN1Cc1ccc2cc3c(cc2n1)C[C@@]1(C3)c2cccnc2NC1=O ZINC000169703600 562868870 /nfs/dbraw/zinc/86/88/70/562868870.db2.gz UACVZJDYLGCPBW-LRHLLKFHSA-N 0 1 557.698 4.865 1 0 KJAFMN CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccnc(N5CCC(F)(F)C5)c4F)C3)cc2)s1 ZINC000169709641 562870436 /nfs/dbraw/zinc/87/04/36/562870436.db2.gz MBXRVVDVOJAZJM-HRAATJIYSA-N 0 1 588.656 4.938 1 0 KJAFMN CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@H]3CCN(c4ccnc(N5CCC(F)(F)C5)c4F)C3)cc2)s1 ZINC000169709642 562870453 /nfs/dbraw/zinc/87/04/53/562870453.db2.gz MBXRVVDVOJAZJM-KKSFZXQISA-N 0 1 588.656 4.938 1 0 KJAFMN C[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 ZINC000169709645 562870447 /nfs/dbraw/zinc/87/04/47/562870447.db2.gz CESDPKYLHTYFGK-QFBILLFUSA-N 0 1 517.577 4.671 1 0 KJAFMN C[C@H](NC(=O)c1cncs1)c1ccc(O[C@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 ZINC000169709646 562870442 /nfs/dbraw/zinc/87/04/42/562870442.db2.gz CESDPKYLHTYFGK-LPHOPBHVSA-N 0 1 517.577 4.671 1 0 KJAFMN CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(C3CN(C)C3)cc2)c1 ZINC000169711523 562870986 /nfs/dbraw/zinc/87/09/86/562870986.db2.gz ROYMPAYADCOZNW-UHFFFAOYSA-N 0 1 543.624 4.713 1 0 KJAFMN CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CCC[C@@H]3CO)s2)c1 ZINC000169711597 562871108 /nfs/dbraw/zinc/87/11/08/562871108.db2.gz CMOCISPQIUCIHX-OAQYLSRUSA-N 0 1 593.706 4.702 1 0 KJAFMN CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CCC[C@H]3CO)s2)c1 ZINC000169711598 562871093 /nfs/dbraw/zinc/87/10/93/562871093.db2.gz CMOCISPQIUCIHX-NRFANRHFSA-N 0 1 593.706 4.702 1 0 KJAFMN CC(=O)NCCCC[C@@H]1N[C@@]2(c3ccccc3N(Cc3ccc(C(C)(C)C)cc3)C2=O)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]12 ZINC000195210240 562871544 /nfs/dbraw/zinc/87/15/44/562871544.db2.gz VGVAOHKPBKEDPW-KGQFRXFDSA-N 0 1 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