smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1CNC[C@H]1O[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC[C@@H]1O ZINC000096296065 130051674 /nfs/dbraw/zinc/05/16/74/130051674.db2.gz XSWHQEFDHVLYAC-PIZZNKLWSA-N 0 3 490.648 3.546 40 0 biogenic,in-vitro JHABHN Cc1ccc(NC2=N[C@H](c3ccccc3)N3C(=O)C(CC(=O)Nc4ccccc4)N=C3N2)cc1 ZINC000020555891 555808139 /nfs/dbraw/zinc/80/81/39/555808139.db2.gz WIWAMQMEVOWLKG-GMAHTHKFSA-N 0 3 452.518 3.661 40 0 JHABHN COc1cccc(COC[C@@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)c1 ZINC000012172236 555934075 /nfs/dbraw/zinc/93/40/75/555934075.db2.gz ZOVUCKWUOWKINK-QHCPKHFHSA-N 0 3 488.584 3.734 40 0 JHABHN COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)CC1C(=O)Nc1ccc(NC(C)=O)cc1 ZINC000019819104 556387428 /nfs/dbraw/zinc/38/74/28/556387428.db2.gz YBLGBBSSLMPFRJ-LJQANCHMSA-N 0 3 455.898 3.737 40 0 JHABHN COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)CC1C(=O)Nc1ccc(OC)cc1OC ZINC000019819118 556387779 /nfs/dbraw/zinc/38/77/79/556387779.db2.gz WMIZPYAWRBKDBF-KRWDZBQOSA-N 0 3 458.898 3.796 40 0 JHABHN CN1CN(c2ccccc2)C2(CCN(C[C@](C)(c3ccc(F)cc3)C3OCCCO3)CC2)C1=O ZINC000008651994 562948504 /nfs/dbraw/zinc/94/85/04/562948504.db2.gz UTXOHXREBPXNEH-AREMUKBSSA-N 0 3 467.585 3.617 40 0 JHABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000101231008 569787652 /nfs/dbraw/zinc/78/76/52/569787652.db2.gz NSOLINBOXUOZHN-HFMPRLQTSA-N 0 3 478.476 3.903 40 0 JHABHN CCOC(=O)[C@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218238081 569883083 /nfs/dbraw/zinc/88/30/83/569883083.db2.gz BOWLFEHJDBTTOD-ZIFCJYIRSA-N 0 3 472.788 3.550 40 0 JHABHN CN1CCC(Oc2ccc(NC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)CC1 ZINC000223479767 569912726 /nfs/dbraw/zinc/91/27/26/569912726.db2.gz GZEHUBQUAUHUPT-UHFFFAOYSA-N 0 3 481.565 3.623 40 0 JHABHN CN1CCC(Oc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)CC1 ZINC000225554651 570005311 /nfs/dbraw/zinc/00/53/11/570005311.db2.gz LONNOJWDXHUERO-GOSISDBHSA-N 0 3 492.041 3.852 40 0 JHABHN CN1CCN(C(=O)c2cccc(-c3c[nH]nc3[C@@H]3CCCN(CCOCc4ccccc4)C3)c2)CC1 ZINC000257256666 570125261 /nfs/dbraw/zinc/12/52/61/570125261.db2.gz KMKGEBMDMMNXGG-AREMUKBSSA-N 0 3 487.648 3.861 40 0 JHABHN CC(=O)Nc1cc(NC(=O)CN2CCN(C)C[C@@H](Cc3cncc4ccccc43)C2)ccc1C ZINC000257305149 570139872 /nfs/dbraw/zinc/13/98/72/570139872.db2.gz SOQOBISPMPATCU-OAQYLSRUSA-N 0 3 459.594 3.546 40 0 JHABHN Cc1noc(C)c1COc1ccc(CN2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257307858 570140787 /nfs/dbraw/zinc/14/07/87/570140787.db2.gz TUKKHBVWSNYICT-MUUNZHRXSA-N 0 3 476.621 3.629 40 0 JHABHN COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCN(C)C)n2)cc1OC ZINC000329024815 570182193 /nfs/dbraw/zinc/18/21/93/570182193.db2.gz PBQLKOMMFXORCH-UHFFFAOYSA-N 0 3 477.487 3.620 40 0 JHABHN CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(OC)cc1 ZINC000001352718 194099656 /nfs/dbraw/zinc/09/96/56/194099656.db2.gz GGZBUZKFFZEGAW-FQEVSTJZSA-N 0 3 478.549 3.784 40 0 JHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1cccc(Cl)c1 ZINC000020801695 195227154 /nfs/dbraw/zinc/22/71/54/195227154.db2.gz OYMPSBYCNJGZJC-PMACEKPBSA-N 0 3 475.376 3.522 40 0 JHABHN Cc1nc(-c2nc(C(=O)NCCN3CCCC3)c3ccccn32)cn1Cc1ccc(F)cc1F ZINC000096155186 129978988 /nfs/dbraw/zinc/97/89/88/129978988.db2.gz XIFHMEMPGBKFQD-UHFFFAOYSA-N 0 3 464.520 3.658 40 0 JHABHN COc1cc2c(cc1Br)n(C)c(CN1CCCCC1)c2C(=O)OCCN(C)C ZINC000014944636 522995072 /nfs/dbraw/zinc/99/50/72/522995072.db2.gz KWPZHYFRYHOSEC-UHFFFAOYSA-N 0 3 452.393 3.654 40 0 JHABHN C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000002104875 526237813 /nfs/dbraw/zinc/23/78/13/526237813.db2.gz MFEBZGVGGHPYMT-LABLHSEPSA-N 0 3 460.014 3.908 40 0 JHABHN COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)N[C@@]23C(=O)Nc2ccc(C)cc23)c1 ZINC000008972284 554844364 /nfs/dbraw/zinc/84/43/64/554844364.db2.gz JVHZBBCMKZLDJA-PQNFPLSNSA-N 0 3 455.580 3.530 40 0 JHABHN Cc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@@H]4C3C2=O)c(C)c1 ZINC000009111514 554899050 /nfs/dbraw/zinc/89/90/50/554899050.db2.gz AEWDXOCFAGWXFQ-POTDNYQPSA-N 0 3 489.535 3.778 40 0 JHABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(NC(C)=O)cc4)[C@@H]3C2=O)cc1 ZINC000009307018 555079839 /nfs/dbraw/zinc/07/98/39/555079839.db2.gz DSHAQGUAJNATGI-VXNXHJTFSA-N 0 3 457.486 3.705 40 0 JHABHN Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)cc12 ZINC000020083253 555630946 /nfs/dbraw/zinc/63/09/46/555630946.db2.gz LXVLEBOUIDAJJX-XMMPIXPASA-N 0 3 477.657 3.926 40 0 JHABHN COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1OC ZINC000022929373 555981712 /nfs/dbraw/zinc/98/17/12/555981712.db2.gz NBRBFCDSJFPIJE-AREMUKBSSA-N 0 3 494.615 3.917 40 0 JHABHN CCOc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccccc1F ZINC000023471977 556074233 /nfs/dbraw/zinc/07/42/33/556074233.db2.gz FIXNUJQETOOESI-UHFFFAOYSA-N 0 3 467.379 3.988 40 0 JHABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C(=O)OC)cc4)[C@@H]3C2=O)cc1 ZINC000035843178 569714127 /nfs/dbraw/zinc/71/41/27/569714127.db2.gz OXQIDEMFQNVDET-VXNXHJTFSA-N 0 3 472.497 3.923 40 0 JHABHN Cc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@H]4C3C2=O)c(C)c1 ZINC000104100953 569840954 /nfs/dbraw/zinc/84/09/54/569840954.db2.gz AEWDXOCFAGWXFQ-SSUZURRFSA-N 0 3 489.535 3.778 40 0 JHABHN CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218670891 569883492 /nfs/dbraw/zinc/88/34/92/569883492.db2.gz QKKZJRGUJBBEID-LQWHRVPQSA-N 0 3 454.951 3.641 40 0 JHABHN COC(=O)CSc1nnc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)s1 ZINC000223382770 569909407 /nfs/dbraw/zinc/90/94/07/569909407.db2.gz WUGDTSKODXIDIP-UHFFFAOYSA-N 0 3 454.577 3.614 40 0 JHABHN CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000224832674 569959570 /nfs/dbraw/zinc/95/95/70/569959570.db2.gz UDPWUZXDMXZPEH-DEOSSOPVSA-N 0 3 457.640 3.842 40 0 JHABHN COc1cccc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 ZINC000224846740 569960148 /nfs/dbraw/zinc/96/01/48/569960148.db2.gz JOJXITOAQXZHOO-UHFFFAOYSA-N 0 3 473.639 3.544 40 0 JHABHN Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)S(C)(=O)=O)c1 ZINC000225772495 570020874 /nfs/dbraw/zinc/02/08/74/570020874.db2.gz XXUOLLZGGZQDHO-UHFFFAOYSA-N 0 3 473.639 3.961 40 0 JHABHN CCN(c1ccc(C(=O)NCCN2CCCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000408701357 570021788 /nfs/dbraw/zinc/02/17/88/570021788.db2.gz WPZPUVQWWCDPTF-UHFFFAOYSA-N 0 3 461.653 3.839 40 0 JHABHN CN1CCN(C(=O)C(C)(C)NC(=O)c2ccc(F)cc2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257218137 570113611 /nfs/dbraw/zinc/11/36/11/570113611.db2.gz DBZIBFNXPJZUJC-LJQANCHMSA-N 0 3 462.569 3.515 40 0 JHABHN CN1CCN(C(=O)c2cccc(-c3c[nH]nc3[C@H]3CCCN(CCOCc4ccccc4)C3)c2)CC1 ZINC000257256667 570125283 /nfs/dbraw/zinc/12/52/83/570125283.db2.gz KMKGEBMDMMNXGG-SANMLTNESA-N 0 3 487.648 3.861 40 0 JHABHN OCCCOc1ccc(CN(CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 ZINC000257266803 570128592 /nfs/dbraw/zinc/12/85/92/570128592.db2.gz MEOPMJQNHWSTET-QHCPKHFHSA-N 0 3 462.590 3.801 40 0 JHABHN CCN1CCN(CCCNC(=O)[C@@]2(Cc3cccc(-c4ccccc4OC)c3)CCCO2)CC1 ZINC000257267426 570128759 /nfs/dbraw/zinc/12/87/59/570128759.db2.gz MHGWVIMGSOTZLU-NDEPHWFRSA-N 0 3 465.638 3.598 40 0 JHABHN O=C(NC1CCCC1)c1cnn2c1nccc2[C@H]1CCCN1C(=O)c1ccc(CN2CCCC2)cc1 ZINC000257290421 570135717 /nfs/dbraw/zinc/13/57/17/570135717.db2.gz QCWTYAQCZSTCJS-XMMPIXPASA-N 0 3 486.620 3.975 40 0 JHABHN COCCN(Cc1ccc(OCCOCCO)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257315717 570143212 /nfs/dbraw/zinc/14/32/12/570143212.db2.gz VCMZNOPKEVBBBU-XMMPIXPASA-N 0 3 492.616 3.692 40 0 JHABHN Cc1cc(C(=O)N2CCOC[C@H](Cc3cccc4occc43)C2)nc(C2(C)CCN(C)CC2)n1 ZINC000257334166 570148899 /nfs/dbraw/zinc/14/88/99/570148899.db2.gz YEUQVIUATLABLK-HXUWFJFHSA-N 0 3 462.594 3.846 40 0 JHABHN CCn1cc(C(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c(=O)c2cc3c(cc21)OCO3 ZINC000257360788 570153911 /nfs/dbraw/zinc/15/39/11/570153911.db2.gz HJDYTPQRSBDNJD-FBRPZDKASA-N 0 3 475.589 3.785 40 0 JHABHN COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O ZINC000260899842 570162711 /nfs/dbraw/zinc/16/27/11/570162711.db2.gz QILUAJYWDTVWIQ-GOSISDBHSA-N 0 3 494.057 3.805 40 0 JHABHN C[C@H](C(=O)NCCN1CCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O ZINC000030883703 291514805 /nfs/dbraw/zinc/51/48/05/291514805.db2.gz LGZBVQKVXZUYSN-MJBMUZESSA-N 0 3 463.707 3.579 40 0 biogenic,in-vitro JHABHN COC(=O)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102865834 130339026 /nfs/dbraw/zinc/33/90/26/130339026.db2.gz TVMHIMKEVYLVGY-RJGXRXQPSA-N 0 3 458.470 3.533 40 0 JHABHN C[C@]1(CN2CCCC2)COc2c(I)cc(I)cc2C1=O ZINC000016578167 525243289 /nfs/dbraw/zinc/24/32/89/525243289.db2.gz RNZUKTHJGBVSBO-HNNXBMFYSA-N 0 3 497.114 3.573 40 0 JHABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC)cc4)[C@@H]3C2=O)cc1 ZINC000008741576 554644008 /nfs/dbraw/zinc/64/40/08/554644008.db2.gz BVKWTDPJMPEXCZ-VXNXHJTFSA-N 0 3 472.497 3.923 40 0 JHABHN COc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000009062517 554880202 /nfs/dbraw/zinc/88/02/02/554880202.db2.gz VKDMJPMNWLTPLT-UHFFFAOYSA-N 0 3 471.623 3.721 40 0 JHABHN Cc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@H]4C3C2=O)c(C)c1 ZINC000009111513 554899039 /nfs/dbraw/zinc/89/90/39/554899039.db2.gz AEWDXOCFAGWXFQ-QUMGSSFMSA-N 0 3 489.535 3.778 40 0 JHABHN Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000019941463 555560623 /nfs/dbraw/zinc/56/06/23/555560623.db2.gz MKPZGFUXMUVHQO-HHHXNRCGSA-N 0 3 497.647 3.911 40 0 JHABHN Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@@H]4C3)c(=O)[nH]c2c1 ZINC000020083549 555631331 /nfs/dbraw/zinc/63/13/31/555631331.db2.gz YFUFSDDIJJIUDO-HYBUGGRVSA-N 0 3 461.614 3.506 40 0 JHABHN CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000022924958 555977342 /nfs/dbraw/zinc/97/73/42/555977342.db2.gz JLXKBSWKEPPCTM-DEOSSOPVSA-N 0 3 493.656 3.708 40 0 JHABHN COc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1 ZINC000019367140 556346238 /nfs/dbraw/zinc/34/62/38/556346238.db2.gz QTLRAYBBJLKXOP-XMMPIXPASA-N 0 3 450.562 3.519 40 0 JHABHN Cc1cccc(N(CCCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)S(C)(=O)=O)c1C ZINC000223264517 569905397 /nfs/dbraw/zinc/90/53/97/569905397.db2.gz QVPUSOUUHKDFOB-UHFFFAOYSA-N 0 3 473.639 3.961 40 0 JHABHN CC1CCN(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1 ZINC000224318836 569940357 /nfs/dbraw/zinc/94/03/57/569940357.db2.gz BCTOFOQLHFWRQU-UHFFFAOYSA-N 0 3 485.650 3.512 40 0 JHABHN COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCN2CCc3ccccc3C2)cc1 ZINC000224565393 569948629 /nfs/dbraw/zinc/94/86/29/569948629.db2.gz KOUMIVZBQNDMMU-BWAHOGKJSA-N 0 3 459.546 3.624 40 0 JHABHN CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccccc1Br ZINC000224815616 569958870 /nfs/dbraw/zinc/95/88/70/569958870.db2.gz XXMKDYZCVHJOEL-UHFFFAOYSA-N 0 3 494.455 3.517 40 0 JHABHN C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000224821156 569959169 /nfs/dbraw/zinc/95/91/69/569959169.db2.gz WZQUWRZPRUOMAM-GOSISDBHSA-N 0 3 464.031 3.797 40 0 JHABHN COc1ccc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 ZINC000224846798 569960203 /nfs/dbraw/zinc/96/02/03/569960203.db2.gz ZQVUXIZJWZQDTL-UHFFFAOYSA-N 0 3 473.639 3.544 40 0 JHABHN CCOC(=O)[C@]1(CN)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000242425557 570053757 /nfs/dbraw/zinc/05/37/57/570053757.db2.gz BOWLFEHJDBTTOD-YQVWRLOYSA-N 0 3 472.788 3.550 40 0 JHABHN CN1CCN(C(=O)C(C)(C)NC(=O)c2ccc(F)cc2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257218136 570113574 /nfs/dbraw/zinc/11/35/74/570113574.db2.gz DBZIBFNXPJZUJC-IBGZPJMESA-N 0 3 462.569 3.515 40 0 JHABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CC[C@@]3(C2)CN(c2cccc(F)c2)C(=O)O3)CC1 ZINC000257230942 570117264 /nfs/dbraw/zinc/11/72/64/570117264.db2.gz GEOSUKVXJJFSCY-AREMUKBSSA-N 0 3 469.532 3.847 40 0 JHABHN OCCCOc1ccc(CN(CCCO)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 ZINC000257266802 570128537 /nfs/dbraw/zinc/12/85/37/570128537.db2.gz MEOPMJQNHWSTET-HSZRJFAPSA-N 0 3 462.590 3.801 40 0 JHABHN CN(C)CCOc1ccccc1C(=O)N1CCCC[C@H]1c1ccc2c(N)c(C(=O)N(C)C)sc2n1 ZINC000257310424 570141571 /nfs/dbraw/zinc/14/15/71/570141571.db2.gz UFAIAWLCSLAHNF-FQEVSTJZSA-N 0 3 495.649 3.888 40 0 JHABHN CN(C)CCN(CCO)C(=O)CCc1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)c(F)c1)O2 ZINC000257338929 570150134 /nfs/dbraw/zinc/15/01/34/570150134.db2.gz YZLRFFFNCLETOX-RUZDIDTESA-N 0 3 462.993 3.731 40 0 JHABHN COc1cc2cc(CN(CCN(C)C)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC ZINC000001335661 194094145 /nfs/dbraw/zinc/09/41/45/194094145.db2.gz LZOLGVDORKYTQE-UHFFFAOYSA-N 0 3 458.946 3.794 40 0 JHABHN CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1 ZINC000001336017 194095146 /nfs/dbraw/zinc/09/51/46/194095146.db2.gz YUYKXIJAZVFSIW-NRFANRHFSA-N 0 3 462.550 3.818 40 0 JHABHN O=C(Nc1ccc(F)cc1)N(CCN1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 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/nfs/dbraw/zinc/00/68/52/555006852.db2.gz NRTFNFICVDMJJL-SDHSZQHLSA-N 0 3 490.512 3.772 40 0 JHABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000013617764 555537229 /nfs/dbraw/zinc/53/72/29/555537229.db2.gz SGZMIGCRNWUUFO-SGNDLWITSA-N 0 3 460.486 3.764 40 0 JHABHN O=C(NCc1ccccc1CN1CCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000010281049 555672237 /nfs/dbraw/zinc/67/22/37/555672237.db2.gz KRAKAJULNGYSFP-UHFFFAOYSA-N 0 3 473.614 3.529 40 0 JHABHN O=C(COc1ccc(I)cc1)NCc1ccccc1CN1CCCCC1 ZINC000010280865 555672264 /nfs/dbraw/zinc/67/22/64/555672264.db2.gz RMQAILAGVHYSKG-UHFFFAOYSA-N 0 3 464.347 3.972 40 0 JHABHN COc1cc(CN[C@@H](C)[C@H](O)c2ccccc2)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108421 555875278 /nfs/dbraw/zinc/87/52/78/555875278.db2.gz BEGYHYMLVWORMA-SIBVEZHUSA-N 0 3 459.550 3.770 40 0 JHABHN CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000022924935 555976926 /nfs/dbraw/zinc/97/69/26/555976926.db2.gz YLYGKJMBWJYKND-XMMPIXPASA-N 0 3 477.657 3.872 40 0 JHABHN O=C(NCCN1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 ZINC000026109862 556242286 /nfs/dbraw/zinc/24/22/86/556242286.db2.gz QSVNVKOSMVILKS-QGZVFWFLSA-N 0 3 476.470 3.527 40 0 JHABHN COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CN2CCC(C)CC2)cc1 ZINC000038772276 569807614 /nfs/dbraw/zinc/80/76/14/569807614.db2.gz UFSDAPBTJAIHPL-UHFFFAOYSA-N 0 3 471.623 3.964 40 0 JHABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccnc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102005404 569808951 /nfs/dbraw/zinc/80/89/51/569808951.db2.gz SMLHYNNBOPRNJA-AABGKKOBSA-N 0 3 450.292 3.895 40 0 JHABHN COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218121103 569882831 /nfs/dbraw/zinc/88/28/31/569882831.db2.gz CQYWBLJYLUSQRQ-KNKQGSTJSA-N 0 3 466.987 3.511 40 0 JHABHN Cc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1S(=O)(=O)N1CCCC1 ZINC000224824605 569959326 /nfs/dbraw/zinc/95/93/26/569959326.db2.gz XETPUPKYHFGKOM-UHFFFAOYSA-N 0 3 455.624 3.695 40 0 JHABHN O=C(NCc1ccccc1CN1CCCCC1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000224841682 569959904 /nfs/dbraw/zinc/95/99/04/569959904.db2.gz DRQRIALOLFCZRA-HSZRJFAPSA-N 0 3 476.042 3.795 40 0 JHABHN CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccccc1F)S(C)(=O)=O ZINC000224844977 569960060 /nfs/dbraw/zinc/96/00/60/569960060.db2.gz CJRPNXNBWMSIGP-JOCHJYFZSA-N 0 3 461.603 3.673 40 0 JHABHN CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(C)c1)S(C)(=O)=O ZINC000224844594 569960071 /nfs/dbraw/zinc/96/00/71/569960071.db2.gz UKFUCXSINLJVHQ-DEOSSOPVSA-N 0 3 457.640 3.842 40 0 JHABHN CC(=O)N1CCN(C(=O)c2ccccc2CN2CCCC2)C[C@@H](Cc2ccc3ncccc3c2)C1 ZINC000257232483 570117831 /nfs/dbraw/zinc/11/78/31/570117831.db2.gz GLBHVMZUHUQLLO-DEOSSOPVSA-N 0 3 470.617 3.994 40 0 JHABHN CN1C(=O)C2(C[C@@H]1Cc1ccccc1)CCN(Cc1ccc(C(C)(C)C)cc1OCC(N)=O)CC2 ZINC000257254578 570124516 /nfs/dbraw/zinc/12/45/16/570124516.db2.gz KDSXNNNOCWCIGW-DEOSSOPVSA-N 0 3 477.649 3.904 40 0 JHABHN CN1C(=O)C2(C[C@H]1Cc1ccccc1)CCN(Cc1cc(C(C)(C)C)ccc1OCC(N)=O)CC2 ZINC000257255867 570124895 /nfs/dbraw/zinc/12/48/95/570124895.db2.gz KJFFFULDVVTLGB-XMMPIXPASA-N 0 3 477.649 3.904 40 0 JHABHN COc1ccccc1[C@@H]1CN(C(=O)C2(Cc3ccc(F)cc3)CCN(C)CC2)CCN1C(C)=O ZINC000257294567 570136820 /nfs/dbraw/zinc/13/68/20/570136820.db2.gz QUSHAHZXGWZWPU-DEOSSOPVSA-N 0 3 467.585 3.521 40 0 JHABHN COCCN(Cc1ccc(OCCOCCO)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257315716 570143160 /nfs/dbraw/zinc/14/31/60/570143160.db2.gz VCMZNOPKEVBBBU-DEOSSOPVSA-N 0 3 492.616 3.692 40 0 JHABHN Cc1cc(C(=O)N2CCN(C)[C@H](c3ccc(OC(C)C)cc3)C2)nc(C2(C)CCN(C)CC2)n1 ZINC000257323546 570145567 /nfs/dbraw/zinc/14/55/67/570145567.db2.gz WKUODTUMKKKOFI-DEOSSOPVSA-N 0 3 465.642 3.684 40 0 JHABHN OC1(c2csc(CN3CCN(c4ccccn4)CC3)n2)CCN(CC2CCCCC2)CC1 ZINC000225476864 291517318 /nfs/dbraw/zinc/51/73/18/291517318.db2.gz QVFWWBCFNAOWCP-UHFFFAOYSA-N 0 3 455.672 3.724 40 0 biogenic,in-vitro JHABHN COc1ccc(NC(=O)N(CCN2CCCC2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 ZINC000012707860 195093624 /nfs/dbraw/zinc/09/36/24/195093624.db2.gz BAHPREQVSDVFHZ-UHFFFAOYSA-N 0 3 450.539 3.675 40 0 JHABHN COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1OC ZINC000006300342 554529408 /nfs/dbraw/zinc/52/94/08/554529408.db2.gz VIJIMBWEOOJXNX-UHFFFAOYSA-N 0 3 496.677 3.643 40 0 JHABHN Cc1ccc(S(=O)(=O)C2C(=O)N(C)[C@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1 ZINC000009407604 555168874 /nfs/dbraw/zinc/16/88/74/555168874.db2.gz MLAQLZSKAUFZPB-QRFRQXIXSA-N 0 3 450.354 3.654 40 0 JHABHN CCOC(=O)c1sc2sc(C(=O)OCC)c(CNCCCOC)c2c1CNCCCOC ZINC000013563242 555498113 /nfs/dbraw/zinc/49/81/13/555498113.db2.gz BQVWBGYOOCIUBS-UHFFFAOYSA-N 0 3 486.656 3.568 40 0 JHABHN COc1ccc(Br)cc1S(=O)(=O)NCc1ccccc1CN1CCCCC1 ZINC000015360783 555900870 /nfs/dbraw/zinc/90/08/70/555900870.db2.gz AFZJCJFJFWRMTP-UHFFFAOYSA-N 0 3 453.402 3.922 40 0 JHABHN COc1ccc(CCn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1OC ZINC000022930001 555983085 /nfs/dbraw/zinc/98/30/85/555983085.db2.gz FDIZARDLPZJYKK-AREMUKBSSA-N 0 3 494.615 3.722 40 0 JHABHN COc1ccc(CCn2nnnc2[C@H](c2ccccc2)N2CCN(C3CCCC3)CC2)cc1OC ZINC000022929989 555983107 /nfs/dbraw/zinc/98/31/07/555983107.db2.gz SMFUVQRSYHPECJ-SANMLTNESA-N 0 3 476.625 3.583 40 0 JHABHN CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)COc3ccccc3)n(C)n2)cc1 ZINC000008635342 560107139 /nfs/dbraw/zinc/10/71/39/560107139.db2.gz SFMGXSUNKPNXIJ-PWWKTKHKSA-N 0 3 473.621 3.526 40 0 biogenic,in-vitro JHABHN O=C(NCc1ccc(F)cc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1 ZINC000008299326 565094463 /nfs/dbraw/zinc/09/44/63/565094463.db2.gz DZQMFZHHOQETFT-KWOQKUFVSA-N 0 3 465.598 3.736 40 0 biogenic,in-vitro JHABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccn3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000100733340 569768095 /nfs/dbraw/zinc/76/80/95/569768095.db2.gz PXQSRQFGAHTJNW-UFYCRDLUSA-N 0 3 450.292 3.895 40 0 JHABHN COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCC(=O)c1ccccc1 ZINC000036612935 569777962 /nfs/dbraw/zinc/77/79/62/569777962.db2.gz DMOLMYHVBOLZAL-UHFFFAOYSA-N 0 3 477.399 3.531 40 0 JHABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C(=O)OC)cc4)[C@@H]3C2=O)cc1 ZINC000101175963 569786086 /nfs/dbraw/zinc/78/60/86/569786086.db2.gz OXQIDEMFQNVDET-HJOGWXRNSA-N 0 3 472.497 3.923 40 0 JHABHN O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CC[C@H](Cn2cnc3ccccc3c2=O)CC1 ZINC000101702923 569803092 /nfs/dbraw/zinc/80/30/92/569803092.db2.gz AHCYPWYDRXIJKT-ZRZAMGCNSA-N 0 3 458.606 3.984 40 0 JHABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccnc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102005392 569808946 /nfs/dbraw/zinc/80/89/46/569808946.db2.gz SMLHYNNBOPRNJA-UFYCRDLUSA-N 0 3 450.292 3.895 40 0 JHABHN Cc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@@H]4C3C2=O)c(C)c1 ZINC000104100958 569840936 /nfs/dbraw/zinc/84/09/36/569840936.db2.gz AEWDXOCFAGWXFQ-ZJSPYRCASA-N 0 3 489.535 3.778 40 0 JHABHN COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218120917 569882862 /nfs/dbraw/zinc/88/28/62/569882862.db2.gz CQYWBLJYLUSQRQ-DXIQSLLYSA-N 0 3 466.987 3.511 40 0 JHABHN Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2ccccc2CN2CCCCC2)CC1 ZINC000224834692 569959705 /nfs/dbraw/zinc/95/97/05/569959705.db2.gz PDMKNKHZIBMYNC-UHFFFAOYSA-N 0 3 483.678 3.839 40 0 JHABHN Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000242548036 570053872 /nfs/dbraw/zinc/05/38/72/570053872.db2.gz KZUVDLYIOIXBSS-XQBPLPMBSA-N 0 3 450.988 3.810 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3cccc(Cl)c3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000242750525 570054070 /nfs/dbraw/zinc/05/40/70/570054070.db2.gz ZQMRKJPOIJTHCF-JQVVWYNYSA-N 0 3 450.988 3.810 40 0 JHABHN CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@H]4C3)cc2c1 ZINC000253499309 570100889 /nfs/dbraw/zinc/10/08/89/570100889.db2.gz XNXAZYSOQWRUJH-XUZZJYLKSA-N 0 3 461.614 3.864 40 0 JHABHN CNc1cc(C)nc([C@]2(C)CCCN(C(=O)C3(Cc4cccc(F)c4)CCN(C)CC3)C2)n1 ZINC000257200294 570107933 /nfs/dbraw/zinc/10/79/33/570107933.db2.gz ACTYDVRORPIUIC-RUZDIDTESA-N 0 3 453.606 3.801 40 0 JHABHN COCCN1CC[C@H](CNC(=O)C2(Cc3cccc(-c4cccc(F)c4)c3)CCOCC2)C1 ZINC000257216644 570113199 /nfs/dbraw/zinc/11/31/99/570113199.db2.gz CVMRTXWHVSMORJ-JOCHJYFZSA-N 0 3 454.586 3.917 40 0 JHABHN CCOc1ccccc1OC[C@H](O)CN(C)Cc1ccc(OCCn2nc(C)cc2C)cc1 ZINC000257220708 570114306 /nfs/dbraw/zinc/11/43/06/570114306.db2.gz DLUPAZFXYJJFQT-HSZRJFAPSA-N 0 3 453.583 3.849 40 0 JHABHN CN1CCC(Cc2ccccc2F)(C(=O)N2CC[C@]3(C2)CN(Cc2ccccc2)C(=O)O3)CC1 ZINC000257250769 570123361 /nfs/dbraw/zinc/12/33/61/570123361.db2.gz JNXJWKSZFZIAPL-MHZLTWQESA-N 0 3 465.569 3.704 40 0 JHABHN COCCN1CC[C@@H](CNC(=O)C2(Cc3cccc(-c4cccc(OC)c4)c3)CCOCC2)C1 ZINC000257300266 570138546 /nfs/dbraw/zinc/13/85/46/570138546.db2.gz RTRDRCQMSHDZQW-QHCPKHFHSA-N 0 3 466.622 3.786 40 0 JHABHN CCCc1ccc(OCc2ccccc2)c(CN2CC[C@H](O)[C@@H](N3CCN(C(C)=O)CC3)CC2)c1 ZINC000257309148 570141025 /nfs/dbraw/zinc/14/10/25/570141025.db2.gz TZTPZDUEKJDVPD-NSOVKSMOSA-N 0 3 479.665 3.708 40 0 JHABHN CN(C)CCNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccncc2)n1 ZINC000328956509 570179246 /nfs/dbraw/zinc/17/92/46/570179246.db2.gz AGQGQYJDPDTBIB-UHFFFAOYSA-N 0 3 452.868 3.652 40 0 JHABHN CN(C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(-c2ccccn2)n1 ZINC000329018895 570181934 /nfs/dbraw/zinc/18/19/34/570181934.db2.gz NTKFGQAOUQQLQB-UHFFFAOYSA-N 0 3 481.320 3.881 40 0 JHABHN CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(OC)cc1 ZINC000001352719 194099786 /nfs/dbraw/zinc/09/97/86/194099786.db2.gz GGZBUZKFFZEGAW-HXUWFJFHSA-N 0 3 478.549 3.784 40 0 JHABHN CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)N[C@H](C)c3ccccc3)cc2c1 ZINC000006196621 521283811 /nfs/dbraw/zinc/28/38/11/521283811.db2.gz UBHQWZLGKZGRAF-GOSISDBHSA-N 0 3 452.624 3.926 40 0 JHABHN COc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1Cl ZINC000016228278 526017690 /nfs/dbraw/zinc/01/76/90/526017690.db2.gz ICTJYVKBXBECDS-UHFFFAOYSA-N 0 3 460.983 3.907 40 0 JHABHN CC(=O)N1CCC(N2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(NC(=O)c4ccc5ccccc5c4)c23)CC1 ZINC000008300419 554565894 /nfs/dbraw/zinc/56/58/94/554565894.db2.gz YYDMMNYQABLJDZ-GBXCKJPGSA-N 0 3 484.600 3.684 40 0 biogenic,in-vitro JHABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000013810861 555626195 /nfs/dbraw/zinc/62/61/95/555626195.db2.gz NSOLINBOXUOZHN-DPLHUUCSSA-N 0 3 478.476 3.903 40 0 JHABHN CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000020080223 555629153 /nfs/dbraw/zinc/62/91/53/555629153.db2.gz SLAISXYDMPKPKA-DEOSSOPVSA-N 0 3 493.656 3.708 40 0 JHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1ccc(OCCC(C)C)cc1 ZINC000019817779 556384050 /nfs/dbraw/zinc/38/40/50/556384050.db2.gz YDWHIEPHOJDWTJ-DNQXCXABSA-N 0 3 463.578 3.876 40 0 JHABHN COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)CC1C(=O)Nc1ccc(OC)cc1OC ZINC000019819120 556387690 /nfs/dbraw/zinc/38/76/90/556387690.db2.gz WMIZPYAWRBKDBF-QGZVFWFLSA-N 0 3 458.898 3.796 40 0 JHABHN Cc1cc(=O)c(C(=O)N[C@@H](C)CN2C[C@@H](C)C[C@H](C)C2)nn1-c1ccccc1C(F)(F)F ZINC000060015894 569608387 /nfs/dbraw/zinc/60/83/87/569608387.db2.gz FSLPRWVLGXBJGR-JYJNAYRXSA-N 0 3 450.505 3.656 40 0 JHABHN O=C(c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1)N1CCN(c2ccncc2)CC1 ZINC000096147742 569736485 /nfs/dbraw/zinc/73/64/85/569736485.db2.gz SYKUYWAFZMEUSL-UHFFFAOYSA-N 0 3 465.561 3.775 40 0 JHABHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)c1 ZINC000101241931 569787924 /nfs/dbraw/zinc/78/79/24/569787924.db2.gz JREKFDACKUMLND-SLSDLSHTSA-N 0 3 490.512 3.772 40 0 JHABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccncc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102730169 569818055 /nfs/dbraw/zinc/81/80/55/569818055.db2.gz VHGXZBAMWQAXLX-UFYCRDLUSA-N 0 3 450.292 3.895 40 0 JHABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccncc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102730173 569818149 /nfs/dbraw/zinc/81/81/49/569818149.db2.gz VHGXZBAMWQAXLX-AABGKKOBSA-N 0 3 450.292 3.895 40 0 JHABHN Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218656282 569883488 /nfs/dbraw/zinc/88/34/88/569883488.db2.gz KZUVDLYIOIXBSS-KNKQGSTJSA-N 0 3 450.988 3.810 40 0 JHABHN Cc1c(Cl)cccc1N(CCCC(=O)NCCCN1CCc2ccccc2C1)S(C)(=O)=O ZINC000224431230 569944326 /nfs/dbraw/zinc/94/43/26/569944326.db2.gz UUKOKJYOELEJEC-UHFFFAOYSA-N 0 3 478.058 3.759 40 0 JHABHN CCOc1ccc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 ZINC000224816001 569958928 /nfs/dbraw/zinc/95/89/28/569958928.db2.gz QRVJHMXNBWCPGE-FQEVSTJZSA-N 0 3 473.639 3.542 40 0 JHABHN Cc1ccc(C)c(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 ZINC000224825073 569959324 /nfs/dbraw/zinc/95/93/24/569959324.db2.gz DGQQEMZNIQXRQF-NRFANRHFSA-N 0 3 457.640 3.760 40 0 JHABHN O=C(NCc1ccccc1CN1CCCCC1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 ZINC000224830061 569959454 /nfs/dbraw/zinc/95/94/54/569959454.db2.gz VXMRTCOGNNXCPH-UHFFFAOYSA-N 0 3 497.705 3.963 40 0 JHABHN O=C(NCc1ccccc1CN1CCCCC1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 ZINC000224842090 569959953 /nfs/dbraw/zinc/95/99/53/569959953.db2.gz UCOFPTRDHBZIAC-UHFFFAOYSA-N 0 3 455.624 3.528 40 0 JHABHN CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(OC)c1)S(C)(=O)=O ZINC000224845049 569960036 /nfs/dbraw/zinc/96/00/36/569960036.db2.gz STOOCCJBJBGMSF-DEOSSOPVSA-N 0 3 473.639 3.542 40 0 JHABHN CCOc1ccc(N([C@@H](CC)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 ZINC000224845269 569960117 /nfs/dbraw/zinc/96/01/17/569960117.db2.gz NSEMICATJBQFML-VWLOTQADSA-N 0 3 487.666 3.932 40 0 JHABHN Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OC4CCN(C)CC4)cc3)C2)cc1 ZINC000225527081 570002680 /nfs/dbraw/zinc/00/26/80/570002680.db2.gz CDUCNUFVVBBWGB-HXUWFJFHSA-N 0 3 471.623 3.507 40 0 JHABHN CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000252515836 570082801 /nfs/dbraw/zinc/08/28/01/570082801.db2.gz NYGLKNUWDMPYNP-WAOWUJCRSA-N 0 3 481.412 3.611 40 0 JHABHN CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@H]56)[C@H]43)cc2O1 ZINC000257198769 570107386 /nfs/dbraw/zinc/10/73/86/570107386.db2.gz IBBOWHCQFLNGOV-GTLXUPCDSA-N 0 3 480.605 3.936 40 0 JHABHN CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@H+]6CCCC[C@H]56)[C@H]43)cc2O1 ZINC000257198769 570107387 /nfs/dbraw/zinc/10/73/87/570107387.db2.gz IBBOWHCQFLNGOV-GTLXUPCDSA-N 0 3 480.605 3.936 40 0 JHABHN CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCOC[C@H](Cc3cccc4n[nH]cc43)C2)CC1 ZINC000257221755 570114558 /nfs/dbraw/zinc/11/45/58/570114558.db2.gz DQJXJHLEIGUDFU-OAQYLSRUSA-N 0 3 464.585 3.674 40 0 JHABHN CN1CCC(Cc2ccccc2)(C(=O)N2CC[C@@]3(C2)CN(c2cccc(F)c2)C(=O)O3)CC1 ZINC000257225604 570115904 /nfs/dbraw/zinc/11/59/04/570115904.db2.gz FGZCEIHHLBOLEA-AREMUKBSSA-N 0 3 451.542 3.708 40 0 JHABHN Cc1cc(C(=O)N2CCC3(C[C@@H](Oc4ccccc4)CO3)CC2)nc(C2(C)CCN(C)CC2)n1 ZINC000257241886 570120659 /nfs/dbraw/zinc/12/06/59/570120659.db2.gz IABJUWVXIJKCFL-JOCHJYFZSA-N 0 3 464.610 3.611 40 0 JHABHN CN(C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(C(=O)CCCc4cn[nH]c4)CC[C@H]3O[C@@H]21 ZINC000257263848 570127586 /nfs/dbraw/zinc/12/75/86/570127586.db2.gz LRSSMRDXFFGZSN-DNRBGDKYSA-N 0 3 496.652 3.839 40 0 JHABHN CC1CCN(CC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)CC1 ZINC000257305130 570139893 /nfs/dbraw/zinc/13/98/93/570139893.db2.gz SONSNPMLBRQGDD-URXFXBBRSA-N 0 3 459.606 3.556 40 0 JHABHN CCN1CCN(CCCNC(=O)C2(Cc3cccc(-c4cc(F)ccc4OC)c3)CCOCC2)CC1 ZINC000257312386 570142331 /nfs/dbraw/zinc/14/23/31/570142331.db2.gz UNSJDMYLFYQTEQ-UHFFFAOYSA-N 0 3 497.655 3.984 40 0 JHABHN O=C(c1nc([C@H]2CCCN2C(=O)c2ccccc2)n2ccccc12)N1CCN(c2ccncc2)CC1 ZINC000306129675 570178260 /nfs/dbraw/zinc/17/82/60/570178260.db2.gz IJGCCFQPSDPSRL-XMMPIXPASA-N 0 3 480.572 3.669 40 0 JHABHN COc1ccccc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCC2)CC1 ZINC000022929350 524743164 /nfs/dbraw/zinc/74/31/64/524743164.db2.gz UMYULNKZYOFERF-DEOSSOPVSA-N 0 3 450.562 3.519 40 0 JHABHN Cc1noc(C)c1Cn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)N1CCOCC1)C2 ZINC000049171814 526539006 /nfs/dbraw/zinc/53/90/06/526539006.db2.gz VQHKIPCIKKRWKP-GOTSBHOMSA-N 0 3 450.583 3.755 40 0 biogenic,in-vitro JHABHN COC(=O)c1ccccc1NC(=S)N(CCN(C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000000885330 553824514 /nfs/dbraw/zinc/82/45/14/553824514.db2.gz FIIWJNUWMUMJSH-UHFFFAOYSA-N 0 3 466.607 3.692 40 0 JHABHN CCOC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CC(C)(C)NC2(C)C ZINC000009831994 555534955 /nfs/dbraw/zinc/53/49/55/555534955.db2.gz OHHSHJDSWCORSG-UHFFFAOYSA-N 0 3 478.636 3.887 40 0 JHABHN CC[C@H]1CCCCN1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 ZINC000013668494 555557378 /nfs/dbraw/zinc/55/73/78/555557378.db2.gz CTPRIDBXSNJUMT-FQEVSTJZSA-N 0 3 465.660 3.500 40 0 JHABHN Cc1cccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 ZINC000019941539 555560826 /nfs/dbraw/zinc/56/08/26/555560826.db2.gz DIWJRPQUZFARRN-MHZLTWQESA-N 0 3 497.647 3.911 40 0 JHABHN Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 ZINC000019941538 555560880 /nfs/dbraw/zinc/56/08/80/555560880.db2.gz DIWJRPQUZFARRN-HHHXNRCGSA-N 0 3 497.647 3.911 40 0 JHABHN CS(=O)(=O)N(Cc1ccc(C(=O)NCCN2CCCCC2)cc1)c1cccc(Cl)c1 ZINC000013681587 555574558 /nfs/dbraw/zinc/57/45/58/555574558.db2.gz UXWQMMLRNFMWPK-UHFFFAOYSA-N 0 3 450.004 3.522 40 0 JHABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(NC(C)=O)cc4)[C@@H]3C2=O)cc1 ZINC000013803534 555622134 /nfs/dbraw/zinc/62/21/34/555622134.db2.gz DSHAQGUAJNATGI-HJOGWXRNSA-N 0 3 457.486 3.705 40 0 JHABHN COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(C3CCCC3)CC2)cc1OC ZINC000022928594 555979802 /nfs/dbraw/zinc/97/98/02/555979802.db2.gz DYYBPHVXKXMBQT-DEOSSOPVSA-N 0 3 454.619 3.845 40 0 JHABHN COc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccc(F)cc1 ZINC000022942529 555993006 /nfs/dbraw/zinc/99/30/06/555993006.db2.gz LALGJTNAQSEQDW-UHFFFAOYSA-N 0 3 453.352 3.598 40 0 JHABHN COc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccccc1F ZINC000022942554 555993165 /nfs/dbraw/zinc/99/31/65/555993165.db2.gz RMABQRMWFWLACG-UHFFFAOYSA-N 0 3 453.352 3.598 40 0 JHABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4OC)[C@@H]3C2=O)cc1 ZINC000018067791 556283178 /nfs/dbraw/zinc/28/31/78/556283178.db2.gz MDFLMIAVBBVGBU-HJOGWXRNSA-N 0 3 488.496 3.542 40 0 JHABHN O=C(c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000034684079 569645046 /nfs/dbraw/zinc/64/50/46/569645046.db2.gz MKVMDESNZRLADX-UHFFFAOYSA-N 0 3 468.645 3.962 40 0 JHABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000101212990 569787286 /nfs/dbraw/zinc/78/72/86/569787286.db2.gz WUNNJFWYEKBKLU-DPLHUUCSSA-N 0 3 478.476 3.903 40 0 JHABHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC)c(OC)c4OC)[C@@H]3C2=O)c1 ZINC000101241943 569787959 /nfs/dbraw/zinc/78/79/59/569787959.db2.gz JREKFDACKUMLND-FBLLAGFSSA-N 0 3 490.512 3.772 40 0 JHABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000102701294 569816221 /nfs/dbraw/zinc/81/62/21/569816221.db2.gz SGZMIGCRNWUUFO-TZRRMPRUSA-N 0 3 460.486 3.764 40 0 JHABHN CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218671843 569883504 /nfs/dbraw/zinc/88/35/04/569883504.db2.gz CCVGTPKYBPVLDW-LQWHRVPQSA-N 0 3 454.951 3.641 40 0 JHABHN COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)c1 ZINC000223292962 569906444 /nfs/dbraw/zinc/90/64/44/569906444.db2.gz ICMVLGZNGOSSKI-FCHUYYIVSA-N 0 3 450.564 3.662 40 0 JHABHN COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1C(=O)N1CCCCCC1 ZINC000224775967 569957096 /nfs/dbraw/zinc/95/70/96/569957096.db2.gz XEYACWCDVXHYPR-UHFFFAOYSA-N 0 3 485.650 3.786 40 0 JHABHN C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000224824154 569959250 /nfs/dbraw/zinc/95/92/50/569959250.db2.gz CJVJAFPPNQSVSZ-SFHVURJKSA-N 0 3 464.031 3.797 40 0 JHABHN CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccccc1F)S(C)(=O)=O ZINC000224844926 569960046 /nfs/dbraw/zinc/96/00/46/569960046.db2.gz CJRPNXNBWMSIGP-QFIPXVFZSA-N 0 3 461.603 3.673 40 0 JHABHN CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(OC)c1)S(C)(=O)=O ZINC000224845094 569960053 /nfs/dbraw/zinc/96/00/53/569960053.db2.gz STOOCCJBJBGMSF-XMMPIXPASA-N 0 3 473.639 3.542 40 0 JHABHN COc1ccc(NC(C)=O)cc1CNC(=O)CN1C[C@@H]2[C@@H](Cc3ccc(F)cc3)CC[C@@H]2C1 ZINC000257202014 570108363 /nfs/dbraw/zinc/10/83/63/570108363.db2.gz AKCYHPZZQVTVCK-YOSAUDMPSA-N 0 3 453.558 3.610 40 0 JHABHN Cc1nn(C)c(C)c1CN1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 ZINC000257205462 570109379 /nfs/dbraw/zinc/10/93/79/570109379.db2.gz AZEAKYJGHFIHKW-AREMUKBSSA-N 0 3 489.060 3.909 40 0 JHABHN Cc1nn(C)c(C)c1CN1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 ZINC000257205463 570109441 /nfs/dbraw/zinc/10/94/41/570109441.db2.gz AZEAKYJGHFIHKW-SANMLTNESA-N 0 3 489.060 3.909 40 0 JHABHN CN1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257209538 570110863 /nfs/dbraw/zinc/11/08/63/570110863.db2.gz BQUJSNKOCWPDCY-JOCHJYFZSA-N 0 3 456.590 3.604 40 0 JHABHN Cc1cc(C(=O)N2CCOC[C@H](Cc3cccc4cccnc43)C2)nc(C2(C)CCN(C)CC2)n1 ZINC000257220952 570114416 /nfs/dbraw/zinc/11/44/16/570114416.db2.gz DMXUBNNPDRZYJZ-OAQYLSRUSA-N 0 3 473.621 3.648 40 0 JHABHN Cc1nc(C(=O)N2CCOC[C@H](Cc3cccc4cnccc43)C2)cc(C2(C)CCN(C)CC2)n1 ZINC000257260331 570126451 /nfs/dbraw/zinc/12/64/51/570126451.db2.gz LCIUPIUSJKNAHP-OAQYLSRUSA-N 0 3 473.621 3.648 40 0 JHABHN CCOCCOc1ccc(CN(C)C[C@H](O)Cn2c3ccccc3nc2C(F)(F)F)cc1 ZINC000257281577 570133197 /nfs/dbraw/zinc/13/31/97/570133197.db2.gz OPXWJAJWKRJISG-SFHVURJKSA-N 0 3 451.489 3.963 40 0 JHABHN CC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccccc1)CN2C(=O)c1ccc(OCCN2CCCC2)cc1 ZINC000257287214 570134790 /nfs/dbraw/zinc/13/47/90/570134790.db2.gz POZOTNUULJETML-ZONZVBGPSA-N 0 3 461.606 3.638 40 0 JHABHN CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CC[C@@]3(C2)CN(Cc2ccccc2)C(=O)O3)CC1 ZINC000257304194 570139578 /nfs/dbraw/zinc/13/95/78/570139578.db2.gz SKLUBUKGORRSPP-HHHXNRCGSA-N 0 3 465.569 3.704 40 0 JHABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCOC[C@H](Cc3cccc4n[nH]cc43)C2)CC1 ZINC000257304707 570139750 /nfs/dbraw/zinc/13/97/50/570139750.db2.gz SMUMDWRPHBAABF-OAQYLSRUSA-N 0 3 464.585 3.674 40 0 JHABHN Cc1cc(C(=O)N(C)C)nc(C2(C)CCN(C(=O)c3ccccc3CN3CCCCC3)CC2)n1 ZINC000257306546 570140311 /nfs/dbraw/zinc/14/03/11/570140311.db2.gz SURUNBDWSQZZLW-UHFFFAOYSA-N 0 3 463.626 3.667 40 0 JHABHN Cc1noc(C)c1COc1ccc(CN2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1 ZINC000257307859 570140699 /nfs/dbraw/zinc/14/06/99/570140699.db2.gz TUKKHBVWSNYICT-NDEPHWFRSA-N 0 3 476.621 3.629 40 0 JHABHN CN1CCC(Cc2ccccc2F)(C(=O)N2CC[C@@]3(C2)CN(c2cccc(F)c2)C(=O)O3)CC1 ZINC000257316741 570143559 /nfs/dbraw/zinc/14/35/59/570143559.db2.gz VGUJAMNPWPMSEF-AREMUKBSSA-N 0 3 469.532 3.847 40 0 JHABHN Cc1cc(C(=O)N2CCCC[C@@H]2CCNC(=O)c2ccccc2)nc(C2(C)CCN(C)CC2)n1 ZINC000257338900 570150171 /nfs/dbraw/zinc/15/01/71/570150171.db2.gz YZJHXFTVDOPYHX-JOCHJYFZSA-N 0 3 463.626 3.583 40 0 JHABHN CN(C)CCNc1nc(Nc2ccc(F)c(F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328971295 570179958 /nfs/dbraw/zinc/17/99/58/570179958.db2.gz DPZRHMZATMIFLI-UHFFFAOYSA-N 0 3 453.415 3.881 40 0 JHABHN CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)NC1CCCCC1 ZINC000001342318 194098731 /nfs/dbraw/zinc/09/87/31/194098731.db2.gz HICRBMGFLAUUBC-HXUWFJFHSA-N 0 3 454.571 3.585 40 0 JHABHN Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCCC3)CC2)cc1 ZINC000016781335 525520675 /nfs/dbraw/zinc/52/06/75/525520675.db2.gz ACIGCKWPIKJBCP-UHFFFAOYSA-N 0 3 469.651 3.698 40 0 JHABHN CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 ZINC000000896119 553832587 /nfs/dbraw/zinc/83/25/87/553832587.db2.gz XMKFOKGGJUILCL-UHFFFAOYSA-N 0 3 484.622 3.705 40 0 JHABHN CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 ZINC000010544228 555726051 /nfs/dbraw/zinc/72/60/51/555726051.db2.gz HBTHSCVHKCIFRS-HXUWFJFHSA-N 0 3 465.660 3.644 40 0 JHABHN COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccccc1F ZINC000022074090 555871111 /nfs/dbraw/zinc/87/11/11/555871111.db2.gz NMJFESPMAWMQGD-UHFFFAOYSA-N 0 3 467.379 3.988 40 0 JHABHN COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(C3CCCC3)CC2)cc1OC ZINC000022928591 555979778 /nfs/dbraw/zinc/97/97/78/555979778.db2.gz DYYBPHVXKXMBQT-XMMPIXPASA-N 0 3 454.619 3.845 40 0 JHABHN COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1OC ZINC000022929375 555981691 /nfs/dbraw/zinc/98/16/91/555981691.db2.gz NBRBFCDSJFPIJE-SANMLTNESA-N 0 3 494.615 3.917 40 0 JHABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC ZINC000018009279 556276125 /nfs/dbraw/zinc/27/61/25/556276125.db2.gz JWRCGTJYUIJFDO-FIXSFTCYSA-N 0 3 478.476 3.903 40 0 JHABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000018120408 556290384 /nfs/dbraw/zinc/29/03/84/556290384.db2.gz WUNNJFWYEKBKLU-HFMPRLQTSA-N 0 3 478.476 3.903 40 0 JHABHN Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019220776 556334903 /nfs/dbraw/zinc/33/49/03/556334903.db2.gz QGHCWLWUMMJDSL-RUZDIDTESA-N 0 3 475.641 3.978 40 0 JHABHN Cc1cccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 ZINC000019236415 556336994 /nfs/dbraw/zinc/33/69/94/556336994.db2.gz QHNYPVVNRNZBOT-RUZDIDTESA-N 0 3 475.641 3.978 40 0 JHABHN COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1OC ZINC000019560029 556354185 /nfs/dbraw/zinc/35/41/85/556354185.db2.gz CJDHWSBFULEDGS-SANMLTNESA-N 0 3 476.625 3.583 40 0 JHABHN CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@@H](Cc3ccccc3)N[C@@]23c2ccccc2NC3=O)cc1 ZINC000035877483 569719818 /nfs/dbraw/zinc/71/98/18/569719818.db2.gz FFOALPJGGMCZEU-PRKAKTJASA-N 0 3 469.541 3.870 40 0 JHABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2ccccc2)cc(OC)c1OC ZINC000101193702 569786819 /nfs/dbraw/zinc/78/68/19/569786819.db2.gz JWRCGTJYUIJFDO-GPXNEJASSA-N 0 3 478.476 3.903 40 0 JHABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC ZINC000101193702 569786821 /nfs/dbraw/zinc/78/68/21/569786821.db2.gz JWRCGTJYUIJFDO-GPXNEJASSA-N 0 3 478.476 3.903 40 0 JHABHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cc(OC)c(OC)cc3OC)[C@H]2C1=O ZINC000102766509 569823014 /nfs/dbraw/zinc/82/30/14/569823014.db2.gz TVBOVCNRTANOIX-DSNGMDLFSA-N 0 3 490.512 3.772 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218228499 569883068 /nfs/dbraw/zinc/88/30/68/569883068.db2.gz LUIVTCSJUVULPM-WOIUINJBSA-N 0 3 495.439 3.919 40 0 JHABHN CC(C)(C)OC(=O)N[C@@]1(CN)[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218671041 569883556 /nfs/dbraw/zinc/88/35/56/569883556.db2.gz QKKZJRGUJBBEID-WFXMLNOXSA-N 0 3 454.951 3.641 40 0 JHABHN COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1 ZINC000223292644 569906464 /nfs/dbraw/zinc/90/64/64/569906464.db2.gz BUZBCYZZTNAYRG-YADHBBJMSA-N 0 3 450.564 3.662 40 0 JHABHN C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000224821105 569959159 /nfs/dbraw/zinc/95/91/59/569959159.db2.gz WZQUWRZPRUOMAM-SFHVURJKSA-N 0 3 464.031 3.797 40 0 JHABHN Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCCC3)CC2)c1 ZINC000224834753 569959687 /nfs/dbraw/zinc/95/96/87/569959687.db2.gz PKMBPTSTOATUJN-UHFFFAOYSA-N 0 3 483.678 3.839 40 0 JHABHN O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1)Nc1ccccc1 ZINC000225498904 570000099 /nfs/dbraw/zinc/00/00/99/570000099.db2.gz MERDLFDNHWIZNT-BJKOFHAPSA-N 0 3 454.559 3.879 40 0 JHABHN CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CC[C@]3(C2)CN(c2ccccc2)C(=O)O3)CC1 ZINC000257201471 570108132 /nfs/dbraw/zinc/10/81/32/570108132.db2.gz AHVHNSCTUFLNKV-SANMLTNESA-N 0 3 451.542 3.708 40 0 JHABHN COCCN1CC[C@H](CNC(=O)[C@]2(Cc3ccc(-c4cc(F)ccc4OC)cc3)CCCO2)C1 ZINC000257209728 570111002 /nfs/dbraw/zinc/11/10/02/570111002.db2.gz BRRCXZCYDYWTIS-JIPXPUAJSA-N 0 3 470.585 3.678 40 0 JHABHN COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)CC1 ZINC000257264204 570127667 /nfs/dbraw/zinc/12/76/67/570127667.db2.gz LTIMNKMEBKVCFT-UHFFFAOYSA-N 0 3 489.012 3.638 40 0 JHABHN Cc1cc(OC[C@@]2(O)CCCN(Cc3ccc(OCCN4CCNC4=O)cc3)C2)cc(C)c1Cl ZINC000257271344 570130069 /nfs/dbraw/zinc/13/00/69/570130069.db2.gz MXXXGUGCKIKDSN-AREMUKBSSA-N 0 3 488.028 3.767 40 0 JHABHN CC1(C(=O)N2CC[C@]3(CN(CCc4ccccc4)C(=O)O3)C2)CCN(Cc2ccccc2)CC1 ZINC000257296567 570137535 /nfs/dbraw/zinc/13/75/35/570137535.db2.gz RDIZUPGFLFYQCS-MUUNZHRXSA-N 0 3 461.606 3.955 40 0 JHABHN COCCOc1cc(CN(C)C[C@H](O)Cn2c3ccccc3nc2C(F)(F)F)ccc1OC ZINC000257331524 570147990 /nfs/dbraw/zinc/14/79/90/570147990.db2.gz XTGLMUAGIQIHBK-KRWDZBQOSA-N 0 3 467.488 3.582 40 0 JHABHN Cc1cc(C(=O)N2CCCC[C@H]2CCNC(=O)c2ccccc2)nc(C2(C)CCN(C)CC2)n1 ZINC000257338901 570150153 /nfs/dbraw/zinc/15/01/53/570150153.db2.gz YZJHXFTVDOPYHX-QFIPXVFZSA-N 0 3 463.626 3.583 40 0 JHABHN CCn1cc(C(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)c(=O)c2cc3c(cc21)OCO3 ZINC000257360787 570153917 /nfs/dbraw/zinc/15/39/17/570153917.db2.gz HJDYTPQRSBDNJD-BFFCPOFVSA-N 0 3 475.589 3.785 40 0 JHABHN CN(C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(-c2cccnc2)n1 ZINC000328970762 570179953 /nfs/dbraw/zinc/17/99/53/570179953.db2.gz DMDHLRMOHWWWAR-UHFFFAOYSA-N 0 3 481.320 3.881 40 0 JHABHN CN(C)CCNc1nc(Nc2cccc(F)c2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329003885 570181194 /nfs/dbraw/zinc/18/11/94/570181194.db2.gz KOVMDLMCPXABDM-UHFFFAOYSA-N 0 3 453.415 3.881 40 0 JHABHN CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(F)cc1 ZINC000001342331 194098572 /nfs/dbraw/zinc/09/85/72/194098572.db2.gz ADDOGVFTGJTFFA-HXUWFJFHSA-N 0 3 466.513 3.914 40 0 JHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1cccc(Cl)c1 ZINC000020801686 195227207 /nfs/dbraw/zinc/22/72/07/195227207.db2.gz OYMPSBYCNJGZJC-WOJBJXKFSA-N 0 3 475.376 3.522 40 0 JHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1ccc(OCCC(C)C)cc1 ZINC000019817786 521092680 /nfs/dbraw/zinc/09/26/80/521092680.db2.gz YDWHIEPHOJDWTJ-ZEQRLZLVSA-N 0 3 463.578 3.876 40 0 JHABHN COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CN2CCCCC2)cc1 ZINC000044939291 525023150 /nfs/dbraw/zinc/02/31/50/525023150.db2.gz QDSJWVXCDWSMCW-UHFFFAOYSA-N 0 3 457.596 3.718 40 0 JHABHN Cc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(C)c1 ZINC000000891534 553829421 /nfs/dbraw/zinc/82/94/21/553829421.db2.gz JBPFDGWFYHXZOV-UHFFFAOYSA-N 0 3 466.607 3.677 40 0 JHABHN COc1ccc(CCN2C(=O)C(CC(=O)Nc3ccc4c(c3)OCO4)n3c4ccccc4nc32)cc1 ZINC000019962225 555573679 /nfs/dbraw/zinc/57/36/79/555573679.db2.gz FZNWFJGFHRGKCZ-JOCHJYFZSA-N 0 3 484.512 3.933 40 0 JHABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000010111550 555622841 /nfs/dbraw/zinc/62/28/41/555622841.db2.gz AYKHJLFKUCVFLO-UHFFFAOYSA-N 0 3 477.936 3.540 40 0 JHABHN CCOc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1 ZINC000022929924 555982771 /nfs/dbraw/zinc/98/27/71/555982771.db2.gz QYOIAANYWZWXII-AREMUKBSSA-N 0 3 460.626 3.964 40 0 JHABHN O=C(NCCN1CCCCCC1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 ZINC000026109354 556241919 /nfs/dbraw/zinc/24/19/19/556241919.db2.gz YONGPLSPFZGOPR-UHFFFAOYSA-N 0 3 476.470 3.527 40 0 JHABHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(Br)c3)cc2)CC1 ZINC000032125261 556429326 /nfs/dbraw/zinc/42/93/26/556429326.db2.gz HJBPZPYHFNDZAJ-UHFFFAOYSA-N 0 3 477.428 3.726 40 0 JHABHN COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218121004 569882810 /nfs/dbraw/zinc/88/28/10/569882810.db2.gz CQYWBLJYLUSQRQ-IPJJNNNSSA-N 0 3 466.987 3.511 40 0 JHABHN Cc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218656201 569883529 /nfs/dbraw/zinc/88/35/29/569883529.db2.gz KZUVDLYIOIXBSS-IPJJNNNSSA-N 0 3 450.988 3.810 40 0 JHABHN O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCCCC2)cc1 ZINC000224383735 569942717 /nfs/dbraw/zinc/94/27/17/569942717.db2.gz XSXXYYBFAKERIU-UHFFFAOYSA-N 0 3 485.650 3.656 40 0 JHABHN CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1cccc(Br)c1 ZINC000224814028 569958746 /nfs/dbraw/zinc/95/87/46/569958746.db2.gz DPQDZKASSDHWOF-UHFFFAOYSA-N 0 3 494.455 3.517 40 0 JHABHN CN1CCC(Oc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)CC1 ZINC000225554683 570005307 /nfs/dbraw/zinc/00/53/07/570005307.db2.gz LONNOJWDXHUERO-SFHVURJKSA-N 0 3 492.041 3.852 40 0 JHABHN CN1CCN(c2cc(C(=O)N3CCC[C@@H](c4[nH]ncc4-c4ccc(Cl)cc4)C3)ccn2)CC1 ZINC000257262266 570127010 /nfs/dbraw/zinc/12/70/10/570127010.db2.gz LKSYXBSFJNDFED-HXUWFJFHSA-N 0 3 465.001 3.897 40 0 JHABHN O=C(CN1CCCC1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1 ZINC000257321922 570145064 /nfs/dbraw/zinc/14/50/64/570145064.db2.gz WDVSCAMZQNZHPJ-UHFFFAOYSA-N 0 3 462.034 3.826 40 0 JHABHN Cc1nccn1CCCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)c1 ZINC000257329608 570147328 /nfs/dbraw/zinc/14/73/28/570147328.db2.gz XKSFMGRLVJMSEG-UIOOFZCWSA-N 0 3 486.012 3.691 40 0 JHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1cccc(C)c1 ZINC000020801565 195227097 /nfs/dbraw/zinc/22/70/97/195227097.db2.gz PWKUDDAUAZEOHO-RTWAWAEBSA-N 0 3 488.510 3.542 40 0 JHABHN COC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102865838 130338970 /nfs/dbraw/zinc/33/89/70/130338970.db2.gz TVMHIMKEVYLVGY-XPWALMASSA-N 0 3 458.470 3.533 40 0 JHABHN CC(=O)Oc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccncc4)[C@@H]3C2=O)cc1 ZINC000004531298 519759180 /nfs/dbraw/zinc/75/91/80/519759180.db2.gz NTOSEPWAYNONFU-BDTNDASRSA-N 0 3 463.877 3.711 40 0 JHABHN C[C@H]1CCN2C[C@]34C[C@]5(c6ccc7c(c6NC5=O)OC=CC(C)(C)O7)C(C)(C)[C@@H]3C[C@]12C(=O)N4C ZINC000000603253 553711565 /nfs/dbraw/zinc/71/15/65/553711565.db2.gz XNXXZRQPTAQILV-PYGUQFFJSA-N 0 3 477.605 3.681 40 0 biogenic,in-vitro JHABHN COc1cc2cc(CN(CCN(C)C)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1OC ZINC000000896106 553832533 /nfs/dbraw/zinc/83/25/33/553832533.db2.gz QZUKEGSBERLNEA-UHFFFAOYSA-N 0 3 475.014 3.959 40 0 JHABHN Cn1c(SCCN2CCCC2)nnc1[C@H]1CCCN1C(=O)Cc1c(F)cccc1Cl ZINC000013565258 555501519 /nfs/dbraw/zinc/50/15/19/555501519.db2.gz NUHLPOJMGDLUBH-GOSISDBHSA-N 0 3 451.999 3.702 40 0 JHABHN O=C(NCc1ccccc1CN1CCCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000010281557 555672629 /nfs/dbraw/zinc/67/26/29/555672629.db2.gz HSYCVVVSPIBYFE-UHFFFAOYSA-N 0 3 455.624 3.777 40 0 JHABHN COc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000022929488 555981654 /nfs/dbraw/zinc/98/16/54/555981654.db2.gz KDQBJOPLHMMGGF-VWLOTQADSA-N 0 3 464.589 3.909 40 0 JHABHN CC1(C)CC([N-]S(=O)(=O)c2ccc(Br)cc2Br)CC(C)(C)[NH2+]1 ZINC000018004994 556275351 /nfs/dbraw/zinc/27/53/51/556275351.db2.gz AEAIYSNUSXLSSC-UHFFFAOYSA-N 0 3 454.228 3.799 40 0 JHABHN O=C(NCCN1CCCCCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000026110336 556242472 /nfs/dbraw/zinc/24/24/72/556242472.db2.gz AKAFHRROOSLAOU-SFHVURJKSA-N 0 3 476.470 3.527 40 0 JHABHN O=C(NCCN1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000026110328 556242585 /nfs/dbraw/zinc/24/25/85/556242585.db2.gz AKAFHRROOSLAOU-GOSISDBHSA-N 0 3 476.470 3.527 40 0 JHABHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3I)cc2)CC1 ZINC000032125089 556428637 /nfs/dbraw/zinc/42/86/37/556428637.db2.gz FINFXHACFQUVRN-UHFFFAOYSA-N 0 3 494.402 3.560 40 0 JHABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000100901588 569774834 /nfs/dbraw/zinc/77/48/34/569774834.db2.gz SGZMIGCRNWUUFO-HJOGWXRNSA-N 0 3 460.486 3.764 40 0 JHABHN CC(C)(C)OC(=O)N[C@@]1(CN)[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218671997 569883490 /nfs/dbraw/zinc/88/34/90/569883490.db2.gz CCVGTPKYBPVLDW-WFXMLNOXSA-N 0 3 454.951 3.641 40 0 JHABHN CC(C)c1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 ZINC000224813810 569958774 /nfs/dbraw/zinc/95/87/74/569958774.db2.gz MXRKHWPFRDEAPD-UHFFFAOYSA-N 0 3 457.640 3.878 40 0 JHABHN CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(F)c(Cl)c1 ZINC000224820484 569959157 /nfs/dbraw/zinc/95/91/57/569959157.db2.gz AMZYNVXGJQQNMS-UHFFFAOYSA-N 0 3 467.994 3.547 40 0 JHABHN CCCOc1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 ZINC000224833897 569959654 /nfs/dbraw/zinc/95/96/54/569959654.db2.gz UJCLIGUVVZJIEV-UHFFFAOYSA-N 0 3 473.639 3.544 40 0 JHABHN CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(OC)cc1)S(C)(=O)=O ZINC000224845206 569960113 /nfs/dbraw/zinc/96/01/13/569960113.db2.gz RCAAHHBFMIAKSW-XMMPIXPASA-N 0 3 473.639 3.542 40 0 JHABHN O=c1sc2cc(S(=O)(=O)NCCCN3CCCCC3)ccc2n1Cc1ccc(Cl)cc1 ZINC000225788342 570021756 /nfs/dbraw/zinc/02/17/56/570021756.db2.gz ZNNJHTNWRLLLNH-UHFFFAOYSA-N 0 3 480.055 3.919 40 0 JHABHN CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000242437491 570053739 /nfs/dbraw/zinc/05/37/39/570053739.db2.gz CCVGTPKYBPVLDW-WAOWUJCRSA-N 0 3 454.951 3.641 40 0 JHABHN CC(C)(C)c1ccc(CN2CCC3(CC2)CC(=O)NC[C@H]3c2cccc(F)c2)c(OCC(N)=O)c1 ZINC000257201462 570108173 /nfs/dbraw/zinc/10/81/73/570108173.db2.gz AHUVSVQHBBPUAB-QHCPKHFHSA-N 0 3 481.612 3.873 40 0 JHABHN CN(Cc1ccc(OCC(=O)N2CCCC2)cc1)C[C@@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257246334 570122001 /nfs/dbraw/zinc/12/20/01/570122001.db2.gz ITPUAOMIKWBDSC-LJQANCHMSA-N 0 3 490.526 3.549 40 0 JHABHN COc1ccccc1[C@H]1CN(C(=O)C2(Cc3ccc(F)cc3)CCN(C)CC2)CCN1C(C)=O ZINC000257294568 570136824 /nfs/dbraw/zinc/13/68/24/570136824.db2.gz QUSHAHZXGWZWPU-XMMPIXPASA-N 0 3 467.585 3.521 40 0 JHABHN CC(C)(C)c1ccc(CN2CCC3(CC2)CC(=O)NC[C@H]3c2ccc(F)cc2)c(OCC(N)=O)c1 ZINC000257301238 570138802 /nfs/dbraw/zinc/13/88/02/570138802.db2.gz RXORBVBCAABYJU-QHCPKHFHSA-N 0 3 481.612 3.873 40 0 JHABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CC[C@]3(C2)CN(Cc2ccccc2)C(=O)O3)CC1 ZINC000257323137 570145544 /nfs/dbraw/zinc/14/55/44/570145544.db2.gz WIXCJFSDECVNMJ-MHZLTWQESA-N 0 3 465.569 3.704 40 0 JHABHN Cc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1C ZINC000260892696 570162065 /nfs/dbraw/zinc/16/20/65/570162065.db2.gz DGYPXNGELVAEDY-OAQYLSRUSA-N 0 3 457.640 3.760 40 0 JHABHN CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1OC ZINC000001342336 194098613 /nfs/dbraw/zinc/09/86/13/194098613.db2.gz ZBCHQFLQFGUTDY-LJQANCHMSA-N 0 3 478.549 3.784 40 0 JHABHN COc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c3ccc(-c3ccccc3CN(C)C)c2=O)cc1 ZINC000004237214 523675473 /nfs/dbraw/zinc/67/54/73/523675473.db2.gz KWCWRGJXMZFLRT-SIKLNZKXSA-N 0 3 457.574 3.845 40 0 biogenic,in-vitro JHABHN C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000008917922 554813569 /nfs/dbraw/zinc/81/35/69/554813569.db2.gz MFEBZGVGGHPYMT-WVBGXPNBSA-N 0 3 460.014 3.908 40 0 JHABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(C(=O)OC)cc3)[C@H]2C1=O ZINC000009461832 555230226 /nfs/dbraw/zinc/23/02/26/555230226.db2.gz PHYDEOSRZXMINB-SMIHKQSGSA-N 0 3 472.497 3.923 40 0 JHABHN COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1OC ZINC000022929391 555981640 /nfs/dbraw/zinc/98/16/40/555981640.db2.gz CARNRNMYCTYGAG-VWLOTQADSA-N 0 3 480.588 3.527 40 0 JHABHN COc1ccccc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCC2)CC1 ZINC000022929346 555981677 /nfs/dbraw/zinc/98/16/77/555981677.db2.gz UMYULNKZYOFERF-XMMPIXPASA-N 0 3 450.562 3.519 40 0 JHABHN CN(C)C(=O)n1c(C(=O)N2CCN(c3ccncc3)CC2)cc2c1c1ccccc1n2CC1CC1 ZINC000096146528 569736527 /nfs/dbraw/zinc/73/65/27/569736527.db2.gz QSIBXYJCUHJKBT-UHFFFAOYSA-N 0 3 470.577 3.893 40 0 JHABHN CC(=O)Oc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccncc4)[C@@H]3C2=O)cc1 ZINC000100566272 569764900 /nfs/dbraw/zinc/76/49/00/569764900.db2.gz NTOSEPWAYNONFU-FKBYEOEOSA-N 0 3 463.877 3.711 40 0 JHABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(C(=O)OC)cc3)[C@H]2C1=O ZINC000101025804 569779971 /nfs/dbraw/zinc/77/99/71/569779971.db2.gz PHYDEOSRZXMINB-SGNDLWITSA-N 0 3 472.497 3.923 40 0 JHABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000101239835 569787946 /nfs/dbraw/zinc/78/79/46/569787946.db2.gz CPFPTKVDOSSGQS-HFMPRLQTSA-N 0 3 478.476 3.903 40 0 JHABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000102762428 569822524 /nfs/dbraw/zinc/82/25/24/569822524.db2.gz WUNNJFWYEKBKLU-ZFGGDYGUSA-N 0 3 478.476 3.903 40 0 JHABHN O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc21 ZINC000205126836 569873991 /nfs/dbraw/zinc/87/39/91/569873991.db2.gz BENUHBSJOJMZEE-UHFFFAOYSA-N 0 3 462.569 3.699 40 0 JHABHN Cc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218656360 569883525 /nfs/dbraw/zinc/88/35/25/569883525.db2.gz KZUVDLYIOIXBSS-JQVVWYNYSA-N 0 3 450.988 3.810 40 0 JHABHN Cc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O ZINC000224815130 569958885 /nfs/dbraw/zinc/95/88/85/569958885.db2.gz GLRGSUZORJRCAC-UHFFFAOYSA-N 0 3 464.031 3.717 40 0 JHABHN Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCCC3)CC2)cc1 ZINC000224834823 569959667 /nfs/dbraw/zinc/95/96/67/569959667.db2.gz GABOFVLNHJOXRV-UHFFFAOYSA-N 0 3 483.678 3.839 40 0 JHABHN O=C(NCc1ccccc1CN1CCCCC1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000224835608 569959699 /nfs/dbraw/zinc/95/96/99/569959699.db2.gz KKUIYBKFDKFXII-MHZLTWQESA-N 0 3 497.705 3.963 40 0 JHABHN COc1ccccc1N(CCCC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O ZINC000224846666 569960154 /nfs/dbraw/zinc/96/01/54/569960154.db2.gz BGEWCEHJQQTDDF-UHFFFAOYSA-N 0 3 473.639 3.544 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000242495188 570053844 /nfs/dbraw/zinc/05/38/44/570053844.db2.gz FYRLKGWBFZAGTM-JQVVWYNYSA-N 0 3 450.988 3.810 40 0 JHABHN Cc1nonc1COc1ccccc1C(=O)N1CCN(C)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257200454 570107936 /nfs/dbraw/zinc/10/79/36/570107936.db2.gz ADKJERGWZICWQK-FQEVSTJZSA-N 0 3 471.561 3.752 40 0 JHABHN CN(Cc1ccc(OCCn2cccn2)cc1)C[C@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257200987 570108075 /nfs/dbraw/zinc/10/80/75/570108075.db2.gz AFQZOKAHWFJTEY-IBGZPJMESA-N 0 3 473.499 3.824 40 0 JHABHN CN1C(=O)C2(C[C@@H]1Cc1ccccc1)CCN(Cc1cc(C(C)(C)C)ccc1OCC(N)=O)CC2 ZINC000257255866 570124961 /nfs/dbraw/zinc/12/49/61/570124961.db2.gz KJFFFULDVVTLGB-DEOSSOPVSA-N 0 3 477.649 3.904 40 0 JHABHN CN(Cc1ccc(OCCN2CCCC2=O)cc1)C[C@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257265228 570128085 /nfs/dbraw/zinc/12/80/85/570128085.db2.gz LXUZCNORRMVTCS-IBGZPJMESA-N 0 3 490.526 3.549 40 0 JHABHN CN(Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)C2(c3ccc(Cl)cc3)CCOCC2)C1 ZINC000257269908 570129577 /nfs/dbraw/zinc/12/95/77/570129577.db2.gz MRXSVKROEDQBET-DEOSSOPVSA-N 0 3 460.977 3.623 40 0 JHABHN CNc1cc(C)nc([C@]2(C)CCCN(C(=O)C3(Cc4ccc(F)cc4)CCN(C)CC3)C2)n1 ZINC000257305507 570140013 /nfs/dbraw/zinc/14/00/13/570140013.db2.gz SQIDCRXYWHSZOW-RUZDIDTESA-N 0 3 453.606 3.801 40 0 JHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(C)cc1 ZINC000020674556 195199573 /nfs/dbraw/zinc/19/95/73/195199573.db2.gz UBHTVSSEGBNXJY-RTWAWAEBSA-N 0 3 488.510 3.542 40 0 JHABHN CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)N[C@@H](C)c3ccccc3)cc2c1 ZINC000006196620 521283899 /nfs/dbraw/zinc/28/38/99/521283899.db2.gz UBHQWZLGKZGRAF-SFHVURJKSA-N 0 3 452.624 3.926 40 0 JHABHN C[C@@]1(CN2CCCC2)COc2c(I)cc(I)cc2C1=O ZINC000016578164 525830144 /nfs/dbraw/zinc/83/01/44/525830144.db2.gz RNZUKTHJGBVSBO-OAHLLOKOSA-N 0 3 497.114 3.573 40 0 JHABHN COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1OC ZINC000006320696 554530522 /nfs/dbraw/zinc/53/05/22/554530522.db2.gz YMRKHXFVUDFSJM-UHFFFAOYSA-N 0 3 496.677 3.643 40 0 JHABHN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN4CCc5ccccc5C4)cc3)CC2)cc1 ZINC000013613430 555535310 /nfs/dbraw/zinc/53/53/10/555535310.db2.gz JLDAPZLROLWKON-UHFFFAOYSA-N 0 3 489.641 3.700 40 0 JHABHN CN(CC(=O)NCc1ccccc1CN1CCCCC1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000010282051 555672891 /nfs/dbraw/zinc/67/28/91/555672891.db2.gz CQSKEKPWFWVRQM-UHFFFAOYSA-N 0 3 465.619 3.763 40 0 JHABHN COc1cc(CN[C@H](C)[C@@H](O)c2ccccc2)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108416 555875318 /nfs/dbraw/zinc/87/53/18/555875318.db2.gz BEGYHYMLVWORMA-NIYFSFCBSA-N 0 3 459.550 3.770 40 0 JHABHN O=C(NCCN1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 ZINC000026110812 556242920 /nfs/dbraw/zinc/24/29/20/556242920.db2.gz YYFSJBMFDAIZCF-QGZVFWFLSA-N 0 3 476.470 3.527 40 0 JHABHN COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019563360 556354214 /nfs/dbraw/zinc/35/42/14/556354214.db2.gz JVJVDDFAHRILNF-RUZDIDTESA-N 0 3 491.640 3.678 40 0 JHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1ccc(OCCC(C)C)cc1 ZINC000019817781 556384195 /nfs/dbraw/zinc/38/41/95/556384195.db2.gz YDWHIEPHOJDWTJ-BJKOFHAPSA-N 0 3 463.578 3.876 40 0 JHABHN COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC2CCCCC2)n(C)n1 ZINC000012602016 560091314 /nfs/dbraw/zinc/09/13/14/560091314.db2.gz NSVPZGBIUNTPOM-DWLFOUALSA-N 0 3 451.615 3.905 40 0 biogenic,in-vitro JHABHN COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000102763328 569822439 /nfs/dbraw/zinc/82/24/39/569822439.db2.gz RHPRQVORZDVIRZ-TZRRMPRUSA-N 0 3 478.476 3.903 40 0 JHABHN CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218216835 569883029 /nfs/dbraw/zinc/88/30/29/569883029.db2.gz NYGLKNUWDMPYNP-LVCYWYKZSA-N 0 3 481.412 3.611 40 0 JHABHN COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 ZINC000223293155 569906449 /nfs/dbraw/zinc/90/64/49/569906449.db2.gz GVHHZYDEMXZMSH-YADHBBJMSA-N 0 3 450.564 3.662 40 0 JHABHN Cc1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1Cl ZINC000224815284 569958883 /nfs/dbraw/zinc/95/88/83/569958883.db2.gz RZCQIZGJMHCHKK-UHFFFAOYSA-N 0 3 464.031 3.717 40 0 JHABHN O=C(NCc1ccccc1CN1CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000224834955 569959692 /nfs/dbraw/zinc/95/96/92/569959692.db2.gz XYGFGDCKAXZBHY-UHFFFAOYSA-N 0 3 487.641 3.670 40 0 JHABHN CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1CN1CCCCC1 ZINC000224851746 569960325 /nfs/dbraw/zinc/96/03/25/569960325.db2.gz BRNNMZRHFIHVGS-XMMPIXPASA-N 0 3 473.639 3.542 40 0 JHABHN O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccccc1 ZINC000225498865 570000078 /nfs/dbraw/zinc/00/00/78/570000078.db2.gz MERDLFDNHWIZNT-RPWUZVMVSA-N 0 3 454.559 3.879 40 0 JHABHN O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1)Nc1ccccc1 ZINC000225498937 570000112 /nfs/dbraw/zinc/00/01/12/570000112.db2.gz MERDLFDNHWIZNT-DNQXCXABSA-N 0 3 454.559 3.879 40 0 JHABHN O=c1sc2cc(S(=O)(=O)NCCCN3CCCC3)ccc2n1Cc1ccc(Cl)cc1 ZINC000225788986 570021721 /nfs/dbraw/zinc/02/17/21/570021721.db2.gz RYPINCPCIAHHSI-UHFFFAOYSA-N 0 3 466.028 3.529 40 0 JHABHN CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CC[C@@]3(C2)CN(c2ccccc2)C(=O)O3)CC1 ZINC000257201470 570108218 /nfs/dbraw/zinc/10/82/18/570108218.db2.gz AHVHNSCTUFLNKV-AREMUKBSSA-N 0 3 451.542 3.708 40 0 JHABHN COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCCN3CC(=O)NC3=O)cc2)CC1 ZINC000257207362 570110204 /nfs/dbraw/zinc/11/02/04/570110204.db2.gz BHKIMTVZNLRKFK-UHFFFAOYSA-N 0 3 495.620 3.684 40 0 JHABHN COCCN1CC[C@@H](CNC(=O)[C@@]2(Cc3ccc(-c4cc(F)ccc4OC)cc3)CCCO2)C1 ZINC000257209727 570110965 /nfs/dbraw/zinc/11/09/65/570110965.db2.gz BRRCXZCYDYWTIS-IDISGSTGSA-N 0 3 470.585 3.678 40 0 JHABHN Cc1nc2cc(NC(=O)CN3CCO[C@@H](c4cc(CCOc5ccc(F)c(F)c5)[nH]n4)C3)ccc2[nH]1 ZINC000257244424 570121289 /nfs/dbraw/zinc/12/12/89/570121289.db2.gz ILGPGYVXPWWEDS-XMMPIXPASA-N 0 3 496.518 3.506 40 0 JHABHN CN1C(=O)C2(C[C@H]1Cc1ccccc1)CCN(Cc1ccc(C(C)(C)C)cc1OCC(N)=O)CC2 ZINC000257254579 570124479 /nfs/dbraw/zinc/12/44/79/570124479.db2.gz KDSXNNNOCWCIGW-XMMPIXPASA-N 0 3 477.649 3.904 40 0 JHABHN Cc1cc(C)cc(C2(C(=O)N3CC[C@@](O)(CN(C)Cc4ccc(F)cc4)C3)CCOCC2)c1 ZINC000257284819 570134096 /nfs/dbraw/zinc/13/40/96/570134096.db2.gz PELNLLDHKCJMAK-AREMUKBSSA-N 0 3 454.586 3.586 40 0 JHABHN CC(C)(C)c1ccc(CN2CCC3(CC2)CC(=O)NC[C@@H]3c2ccc(F)cc2)c(OCC(N)=O)c1 ZINC000257301237 570138819 /nfs/dbraw/zinc/13/88/19/570138819.db2.gz RXORBVBCAABYJU-HSZRJFAPSA-N 0 3 481.612 3.873 40 0 JHABHN CN(C(=O)OC(C)(C)C)[C@H]1CC2(CCN(Cc3ccc(OCCF)cc3)CC2)OC[C@]1(C)O ZINC000257337269 570149597 /nfs/dbraw/zinc/14/95/97/570149597.db2.gz YSBWZGZVQUEMKL-URXFXBBRSA-N 0 3 466.594 3.776 40 0 JHABHN CN(C)CCNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(-c2cccnc2)n1 ZINC000329065357 570183556 /nfs/dbraw/zinc/18/35/56/570183556.db2.gz XQNRFABWTUPQHE-UHFFFAOYSA-N 0 3 481.320 3.881 40 0 JHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1cccc(C)c1 ZINC000020801568 195227267 /nfs/dbraw/zinc/22/72/67/195227267.db2.gz PWKUDDAUAZEOHO-SFTDATJTSA-N 0 3 488.510 3.542 40 0 JHABHN COc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(Cl)cc1 ZINC000016228219 526016439 /nfs/dbraw/zinc/01/64/39/526016439.db2.gz VUJYRBYIEYPPRE-UHFFFAOYSA-N 0 3 460.983 3.907 40 0 JHABHN COc1cc2cc(CN(CCN(C)C)C(=S)Nc3ccc(C)cc3C)c(=O)[nH]c2cc1OC ZINC000000896128 553832596 /nfs/dbraw/zinc/83/25/96/553832596.db2.gz BKANDSMXJHRCFH-UHFFFAOYSA-N 0 3 468.623 3.923 40 0 JHABHN O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000013510319 555482268 /nfs/dbraw/zinc/48/22/68/555482268.db2.gz STSCGJBSYCJODA-UHFFFAOYSA-N 0 3 476.042 3.522 40 0 JHABHN COc1cc(CNCCCSc2nnnn2C)cc(Cl)c1OCc1ccc(F)cc1 ZINC000022109332 555876276 /nfs/dbraw/zinc/87/62/76/555876276.db2.gz WXNRVPNYHRWQDD-UHFFFAOYSA-N 0 3 451.955 3.862 40 0 JHABHN COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1OC ZINC000022929390 555981592 /nfs/dbraw/zinc/98/15/92/555981592.db2.gz CARNRNMYCTYGAG-RUZDIDTESA-N 0 3 480.588 3.527 40 0 JHABHN COc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000022929491 555981627 /nfs/dbraw/zinc/98/16/27/555981627.db2.gz KDQBJOPLHMMGGF-RUZDIDTESA-N 0 3 464.589 3.909 40 0 JHABHN COc1ccc(CCn2nnnc2[C@@H](c2ccccc2)N2CCN(C3CCCC3)CC2)cc1OC ZINC000022929991 555983034 /nfs/dbraw/zinc/98/30/34/555983034.db2.gz SMFUVQRSYHPECJ-AREMUKBSSA-N 0 3 476.625 3.583 40 0 JHABHN Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 ZINC000019236404 556337057 /nfs/dbraw/zinc/33/70/57/556337057.db2.gz QNKVBXWFPIRMGS-HSZRJFAPSA-N 0 3 463.630 3.618 40 0 JHABHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)c1 ZINC000033896753 569637158 /nfs/dbraw/zinc/63/71/58/569637158.db2.gz JREKFDACKUMLND-RQTOMXEWSA-N 0 3 490.512 3.772 40 0 JHABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4OC)[C@H]3C2=O)cc1 ZINC000100556222 569764519 /nfs/dbraw/zinc/76/45/19/569764519.db2.gz MDFLMIAVBBVGBU-SGNDLWITSA-N 0 3 488.496 3.542 40 0 JHABHN COc1ccc(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000039772318 569811912 /nfs/dbraw/zinc/81/19/12/569811912.db2.gz XLRDZIVGXVCPDC-UHFFFAOYSA-N 0 3 489.613 3.860 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218228645 569883058 /nfs/dbraw/zinc/88/30/58/569883058.db2.gz LUIVTCSJUVULPM-NNMXDRDESA-N 0 3 495.439 3.919 40 0 JHABHN COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 ZINC000223293274 569906427 /nfs/dbraw/zinc/90/64/27/569906427.db2.gz GVHHZYDEMXZMSH-VXKWHMMOSA-N 0 3 450.564 3.662 40 0 JHABHN Cc1cccc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 ZINC000224841044 569959871 /nfs/dbraw/zinc/95/98/71/569959871.db2.gz JKZNVSOYORCHQI-UHFFFAOYSA-N 0 3 457.640 3.844 40 0 JHABHN CCCn1c2ccc(S(=O)(=O)[N-]c3ccc(OC4CC[NH+](C)CC4)cc3)cc2sc1=O ZINC000225734314 570018638 /nfs/dbraw/zinc/01/86/38/570018638.db2.gz QPTHHWXANCOGOB-UHFFFAOYSA-N 0 3 461.609 3.747 40 0 JHABHN Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@H]4C3)c(=O)[nH]c2c1 ZINC000253616915 570105029 /nfs/dbraw/zinc/10/50/29/570105029.db2.gz YFUFSDDIJJIUDO-RDPSFJRHSA-N 0 3 461.614 3.918 40 0 JHABHN CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCOC[C@@H](Cc3cccc4n[nH]cc43)C2)CC1 ZINC000257221754 570114536 /nfs/dbraw/zinc/11/45/36/570114536.db2.gz DQJXJHLEIGUDFU-NRFANRHFSA-N 0 3 464.585 3.674 40 0 JHABHN CC(=O)N1CCN(C(=O)c2ccccc2CN2CCCC2)C[C@H](Cc2ccc3ncccc3c2)C1 ZINC000257232484 570117768 /nfs/dbraw/zinc/11/77/68/570117768.db2.gz GLBHVMZUHUQLLO-XMMPIXPASA-N 0 3 470.617 3.994 40 0 JHABHN C[C@]1(O)CCN(C(=O)c2ccc(OCCN3CCCC3)cc2)C[C@@H]1Oc1cccc(Cl)c1 ZINC000257244015 570121267 /nfs/dbraw/zinc/12/12/67/570121267.db2.gz IJMKBXZSDUTJSH-ZCYQVOJMSA-N 0 3 458.986 3.859 40 0 JHABHN O=C(c1ccccc1CN1CCCC1)N1C[C@@H](c2ccc(F)c(F)c2)[C@]2(C1)CCCC(=O)N2 ZINC000257247347 570122373 /nfs/dbraw/zinc/12/23/73/570122373.db2.gz IYOUUFYMYVDSRG-HFZDXXHNSA-N 0 3 453.533 3.839 40 0 JHABHN CN1CC[C@@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4ccc(F)cc4)CC3)cn2)C1 ZINC000257258949 570125970 /nfs/dbraw/zinc/12/59/70/570125970.db2.gz KWEWVRGNUPHICA-HXUWFJFHSA-N 0 3 450.518 3.501 40 0 JHABHN CN(Cc1ccc(OCc2nccn2C)cc1)C[C@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257312442 570142304 /nfs/dbraw/zinc/14/23/04/570142304.db2.gz UNYQMKYFSFBYRT-SFHVURJKSA-N 0 3 473.499 3.861 40 0 JHABHN Cc1cc(N(C)C)nc([C@@]2(C)CCCN(C(=O)C3(Cc4ccc(F)cc4)CCN(C)CC3)C2)n1 ZINC000257316021 570143373 /nfs/dbraw/zinc/14/33/73/570143373.db2.gz VDUCKSNKFLASGG-SANMLTNESA-N 0 3 467.633 3.825 40 0 JHABHN CN(C)CCNc1nc(Nc2ccc(O)cc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329033733 570182487 /nfs/dbraw/zinc/18/24/87/570182487.db2.gz QVKFUMROQNDIEI-UHFFFAOYSA-N 0 3 467.879 3.962 40 0 JHABHN Cc1cc(Cn2cc3c4c2cccc4[C@H](CC(C)C)N[C@H](C(=O)NCc2cncn2C)C3)no1 ZINC000049171942 524923744 /nfs/dbraw/zinc/92/37/44/524923744.db2.gz GZDNDNKATDOVJS-GOTSBHOMSA-N 0 3 460.582 3.637 40 0 biogenic,in-vitro JHABHN Cc1ccc(S(=O)(=O)C2C(=O)N[C@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1C ZINC000009407606 555168996 /nfs/dbraw/zinc/16/89/96/555168996.db2.gz ULYLPVSVZUYLKA-QRFRQXIXSA-N 0 3 450.354 3.621 40 0 JHABHN COc1ccc(CCN2C(=O)C(CC(=O)Nc3ccc4c(c3)OCO4)n3c4ccccc4nc32)cc1 ZINC000019962228 555573710 /nfs/dbraw/zinc/57/37/10/555573710.db2.gz FZNWFJGFHRGKCZ-QFIPXVFZSA-N 0 3 484.512 3.933 40 0 JHABHN O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2 ZINC000014277186 555785428 /nfs/dbraw/zinc/78/54/28/555785428.db2.gz MVHSRCZPOCCFFM-UHFFFAOYSA-N 0 3 488.613 3.907 40 0 JHABHN COc1cc(CN[C@H](C)[C@H](O)c2ccccc2)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108427 555875259 /nfs/dbraw/zinc/87/52/59/555875259.db2.gz BEGYHYMLVWORMA-BCHFMIIMSA-N 0 3 459.550 3.770 40 0 JHABHN COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCc3ccc(OC)c(OC)c3)o2)c1 ZINC000022108512 555875659 /nfs/dbraw/zinc/87/56/59/555875659.db2.gz CRWHTASLCOVYLT-UHFFFAOYSA-N 0 3 453.491 3.869 40 0 JHABHN COc1cc(CNCCCSc2nnnn2C)cc(Br)c1OCc1ccccc1 ZINC000022109153 555876306 /nfs/dbraw/zinc/87/63/06/555876306.db2.gz CSIMFTRHUNQZJM-UHFFFAOYSA-N 0 3 478.416 3.832 40 0 JHABHN O=C(CC1C(=O)N(CCCn2ccnc2)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 ZINC000019819489 556388001 /nfs/dbraw/zinc/38/80/01/556388001.db2.gz RGDGJZFFTHMINU-HXUWFJFHSA-N 0 3 450.449 3.518 40 0 JHABHN C[C@H]1CCN2C[C@]34C[C@]5(c6ccc7c(c6NC5=O)OC=CC(C)(C)O7)C(C)(C)[C@H]3C[C@]12C(=O)N4C ZINC000037538575 560079051 /nfs/dbraw/zinc/07/90/51/560079051.db2.gz XNXXZRQPTAQILV-CMOMLHMOSA-N 0 3 477.605 3.681 40 0 biogenic,in-vitro JHABHN O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000039748525 569811186 /nfs/dbraw/zinc/81/11/86/569811186.db2.gz MNBDFFIXVVJZRQ-UHFFFAOYSA-N 0 3 459.587 3.851 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218634511 569883500 /nfs/dbraw/zinc/88/35/00/569883500.db2.gz FYRLKGWBFZAGTM-XQBPLPMBSA-N 0 3 450.988 3.810 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218634580 569883502 /nfs/dbraw/zinc/88/35/02/569883502.db2.gz FYRLKGWBFZAGTM-NNMXDRDESA-N 0 3 450.988 3.810 40 0 JHABHN CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000224832934 569959635 /nfs/dbraw/zinc/95/96/35/569959635.db2.gz YQPKJFPTCZQNMJ-HSZRJFAPSA-N 0 3 461.603 3.673 40 0 JHABHN CCn1cc(C(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)c(=O)c2cc3c(cc21)OCO3 ZINC000230278586 570046266 /nfs/dbraw/zinc/04/62/66/570046266.db2.gz HJDYTPQRSBDNJD-LEEZHDJYSA-N 0 3 475.589 3.785 40 0 JHABHN O=C(c1cccc(OCCN2CCCC2=O)c1)N1CCCC[C@H]2CN(Cc3ccccc3)C[C@H]21 ZINC000257239259 570120083 /nfs/dbraw/zinc/12/00/83/570120083.db2.gz HOPHXIWVOWUBQS-AZGAKELHSA-N 0 3 461.606 3.815 40 0 JHABHN CC(=O)N[C@]12CN(CC(=O)Nc3ccccc3C(F)(F)F)[C@H](c3ccccc3)[C@H]1CCN(C)C2 ZINC000257247728 570122469 /nfs/dbraw/zinc/12/24/69/570122469.db2.gz JAEZAOKHAUSSOL-AGILITTLSA-N 0 3 474.527 3.527 40 0 JHABHN CN(Cc1ccc(F)cc1)C[C@]1(O)CCN(C(=O)C2(c3ccc(Cl)cc3)CCOCC2)C1 ZINC000257269909 570129587 /nfs/dbraw/zinc/12/95/87/570129587.db2.gz MRXSVKROEDQBET-XMMPIXPASA-N 0 3 460.977 3.623 40 0 JHABHN Cc1cc(C)cc(C2(C(=O)N3CC[C@](O)(CN(C)Cc4ccc(F)cc4)C3)CCOCC2)c1 ZINC000257284820 570134078 /nfs/dbraw/zinc/13/40/78/570134078.db2.gz PELNLLDHKCJMAK-SANMLTNESA-N 0 3 454.586 3.586 40 0 JHABHN CCN(C(=O)c1ccc(-n2cccn2)nc1)[C@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 ZINC000257312209 570142097 /nfs/dbraw/zinc/14/20/97/570142097.db2.gz UMWMCYQSYLQKIN-DEOSSOPVSA-N 0 3 459.594 3.943 40 0 JHABHN Cc1cc(C(=O)N2CCOC[C@H](Cc3ccc4ncccc4c3)C2)nc(C2(C)CCN(C)CC2)n1 ZINC000257344850 570151879 /nfs/dbraw/zinc/15/18/79/570151879.db2.gz ZYWRMJOQFXILDC-JOCHJYFZSA-N 0 3 473.621 3.648 40 0 JHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc(C)cc1 ZINC000020674553 195199345 /nfs/dbraw/zinc/19/93/45/195199345.db2.gz UBHTVSSEGBNXJY-LEWJYISDSA-N 0 3 488.510 3.542 40 0 JHABHN Cc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1 ZINC000006195354 525265401 /nfs/dbraw/zinc/26/54/01/525265401.db2.gz ITVSXGJEQZHFTM-UHFFFAOYSA-N 0 3 452.580 3.634 40 0 JHABHN O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2C(=O)N1c1cccc(Cl)c1 ZINC000009015957 554866349 /nfs/dbraw/zinc/86/63/49/554866349.db2.gz RAKVKTHXXJYLDS-KIHHCIJBSA-N 0 3 495.926 3.815 40 0 JHABHN COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NCc2ccccc2)n(C)n1 ZINC000015672393 555929390 /nfs/dbraw/zinc/92/93/90/555929390.db2.gz FTMAOGIILCFVST-XJUOHMSHSA-N 0 3 459.594 3.773 40 0 biogenic,in-vitro JHABHN COc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NCc3cccc(Cl)c3)CN(C)C(=O)C2)cc1 ZINC000096113446 560061356 /nfs/dbraw/zinc/06/13/56/560061356.db2.gz YZTHYLXHCIFHQQ-IFMALSPDSA-N 0 3 458.002 3.772 40 0 biogenic,in-vitro JHABHN CCOc1cc(CNCCc2ccccc2)c(Br)c(Br)c1OCC(N)=O ZINC000036612927 569778012 /nfs/dbraw/zinc/77/80/12/569778012.db2.gz OSRYCWSNCNDHGQ-UHFFFAOYSA-N 0 3 486.204 3.807 40 0 JHABHN CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218670958 569883508 /nfs/dbraw/zinc/88/35/08/569883508.db2.gz QKKZJRGUJBBEID-LVCYWYKZSA-N 0 3 454.951 3.641 40 0 JHABHN COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 ZINC000223293097 569906435 /nfs/dbraw/zinc/90/64/35/569906435.db2.gz GVHHZYDEMXZMSH-FGZHOGPDSA-N 0 3 450.564 3.662 40 0 JHABHN CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(C(F)(F)F)cc1 ZINC000224842798 569960011 /nfs/dbraw/zinc/96/00/11/569960011.db2.gz BJZFGXUWJYGSIH-UHFFFAOYSA-N 0 3 483.556 3.774 40 0 JHABHN CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 ZINC000225387540 569994392 /nfs/dbraw/zinc/99/43/92/569994392.db2.gz HDWDESUTQGJCCD-GOTSBHOMSA-N 0 3 490.614 3.816 40 0 JHABHN O=c1sc2cc(S(=O)(=O)NCCCN3CCCCCC3)ccc2n1Cc1ccccc1 ZINC000225744808 570019288 /nfs/dbraw/zinc/01/92/88/570019288.db2.gz SDZNJMDJAHCOEA-UHFFFAOYSA-N 0 3 459.637 3.656 40 0 JHABHN CN(C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(C(=O)CCCc4cn[nH]c4)CC[C@@H]3O[C@H]21 ZINC000257263849 570127630 /nfs/dbraw/zinc/12/76/30/570127630.db2.gz LRSSMRDXFFGZSN-PETUGJSASA-N 0 3 496.652 3.839 40 0 JHABHN Cc1cc(C(=O)N2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)nc(C2(C)CCN(C)CC2)n1 ZINC000257286684 570134652 /nfs/dbraw/zinc/13/46/52/570134652.db2.gz PMOHQHAOFMPPSY-QFIPXVFZSA-N 0 3 473.621 3.648 40 0 JHABHN CCN(C(=O)c1ccc(-n2cccn2)nc1)[C@@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 ZINC000257312210 570142148 /nfs/dbraw/zinc/14/21/48/570142148.db2.gz UMWMCYQSYLQKIN-XMMPIXPASA-N 0 3 459.594 3.943 40 0 JHABHN COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)c(OC)c1)CN2Cc1cccc(Cl)c1 ZINC000257316602 570143576 /nfs/dbraw/zinc/14/35/76/570143576.db2.gz VGGOJQXSGQTVOC-YPAWHYETSA-N 0 3 458.986 3.820 40 0 JHABHN CC(C)(C)c1ccc(CN2CC[C@@H]3[C@H](C2)CCCCN3CC2CCOCC2)c(OCC(N)=O)c1 ZINC000257332347 570148246 /nfs/dbraw/zinc/14/82/46/570148246.db2.gz XWXMAFFCZQOIGA-WIOPSUGQSA-N 0 3 471.686 3.951 40 0 JHABHN Cc1cc(C(=O)N2CCOC[C@@H](Cc3cccc4occc43)C2)nc(C2(C)CCN(C)CC2)n1 ZINC000257334165 570148859 /nfs/dbraw/zinc/14/88/59/570148859.db2.gz YEUQVIUATLABLK-FQEVSTJZSA-N 0 3 462.594 3.846 40 0 JHABHN C[C@H](C(=O)NCCN1CCCC1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O ZINC000030883708 291514403 /nfs/dbraw/zinc/51/44/03/291514403.db2.gz LGZBVQKVXZUYSN-HFVUWPSASA-N 0 3 463.707 3.579 40 0 biogenic,in-vitro JHABHN CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(F)cc1 ZINC000001336037 194095167 /nfs/dbraw/zinc/09/51/67/194095167.db2.gz SNVSBJGGKLQAGU-NRFANRHFSA-N 0 3 480.540 3.957 40 0 JHABHN O=C1C2ON(c3ccc(Br)cc3)[C@H](c3cccnc3)[C@H]2C(=O)N1c1ccccc1 ZINC000004199901 194384205 /nfs/dbraw/zinc/38/42/05/194384205.db2.gz RYSRMNZBRQVREE-AQNXPRMDSA-N 0 3 450.292 3.895 40 0 JHABHN CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000004237234 521932750 /nfs/dbraw/zinc/93/27/50/521932750.db2.gz QJBMIXMUVDUPOA-AZUAARDMSA-N 0 3 481.593 3.524 40 0 biogenic,in-vitro JHABHN CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 ZINC000000880687 553817536 /nfs/dbraw/zinc/81/75/36/553817536.db2.gz RFCDMRMHURMKRW-UHFFFAOYSA-N 0 3 454.596 3.696 40 0 JHABHN Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@@H]4C3)c(=O)[nH]c2c1 ZINC000020083552 555631349 /nfs/dbraw/zinc/63/13/49/555631349.db2.gz YFUFSDDIJJIUDO-YKSBVNFPSA-N 0 3 461.614 3.506 40 0 JHABHN Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 ZINC000019236405 556337107 /nfs/dbraw/zinc/33/71/07/556337107.db2.gz QNKVBXWFPIRMGS-QHCPKHFHSA-N 0 3 463.630 3.618 40 0 JHABHN COc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000019563796 556354502 /nfs/dbraw/zinc/35/45/02/556354502.db2.gz VJQIHDOVOJSWLH-VWLOTQADSA-N 0 3 491.640 3.678 40 0 JHABHN O=C(c1nc(-c2cn(Cc3ccccc3)cn2)n2ccccc12)N1CCN(c2ccncc2)CC1 ZINC000096155014 569736591 /nfs/dbraw/zinc/73/65/91/569736591.db2.gz NENMDSMVRMIRHP-UHFFFAOYSA-N 0 3 463.545 3.604 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218634437 569883527 /nfs/dbraw/zinc/88/35/27/569883527.db2.gz FYRLKGWBFZAGTM-WOIUINJBSA-N 0 3 450.988 3.810 40 0 JHABHN COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)c1 ZINC000223292909 569906451 /nfs/dbraw/zinc/90/64/51/569906451.db2.gz ICMVLGZNGOSSKI-YADHBBJMSA-N 0 3 450.564 3.662 40 0 JHABHN Cc1cccc(CN2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c1 ZINC000224402114 569943451 /nfs/dbraw/zinc/94/34/51/569943451.db2.gz YIESJWPNJDJFGW-UHFFFAOYSA-N 0 3 499.677 3.577 40 0 JHABHN CC(C)Oc1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 ZINC000224833759 569959650 /nfs/dbraw/zinc/95/96/50/569959650.db2.gz HNAAZLNKGLZQRZ-UHFFFAOYSA-N 0 3 473.639 3.542 40 0 JHABHN CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)O2 ZINC000224838282 569959780 /nfs/dbraw/zinc/95/97/80/569959780.db2.gz BPEGPBRBUNJHBL-VWLOTQADSA-N 0 3 499.677 3.813 40 0 JHABHN CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1 ZINC000242437490 570053761 /nfs/dbraw/zinc/05/37/61/570053761.db2.gz CCVGTPKYBPVLDW-DBXWQHBBSA-N 0 3 454.951 3.641 40 0 JHABHN Cc1nonc1COc1ccccc1C(=O)N1CCN(C)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257200455 570107922 /nfs/dbraw/zinc/10/79/22/570107922.db2.gz ADKJERGWZICWQK-HXUWFJFHSA-N 0 3 471.561 3.752 40 0 JHABHN CN(CC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCCCC2)C1)C1CCCC1 ZINC000257244773 570121420 /nfs/dbraw/zinc/12/14/20/570121420.db2.gz IMRSEMMDQAWLKF-RDPSFJRHSA-N 0 3 459.606 3.699 40 0 JHABHN CN(C)[C@@H]1C[C@@H](C(N)=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H]1c1ccccc1 ZINC000257245383 570121738 /nfs/dbraw/zinc/12/17/38/570121738.db2.gz IPFPBQDAWIIOFI-USZFVNFHSA-N 0 3 458.562 3.649 40 0 JHABHN Cc1cc(N(C)C)nc([C@@]2(C)CCCN(C(=O)C3(Cc4cccc(F)c4)CCN(C)CC3)C2)n1 ZINC000257252365 570123872 /nfs/dbraw/zinc/12/38/72/570123872.db2.gz JUOITPSKVPEURD-SANMLTNESA-N 0 3 467.633 3.825 40 0 JHABHN Cc1nc(C(=O)N2CCOC[C@@H](Cc3cccc4cnccc43)C2)cc(C2(C)CCN(C)CC2)n1 ZINC000257260330 570126402 /nfs/dbraw/zinc/12/64/02/570126402.db2.gz LCIUPIUSJKNAHP-NRFANRHFSA-N 0 3 473.621 3.648 40 0 JHABHN CC1(C(=O)N2CC[C@@]3(CN(CCc4ccccc4)C(=O)O3)C2)CCN(Cc2ccccc2)CC1 ZINC000257296568 570137442 /nfs/dbraw/zinc/13/74/42/570137442.db2.gz RDIZUPGFLFYQCS-NDEPHWFRSA-N 0 3 461.606 3.955 40 0 JHABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCOC[C@@H](Cc3cccc4n[nH]cc43)C2)CC1 ZINC000257304706 570139739 /nfs/dbraw/zinc/13/97/39/570139739.db2.gz SMUMDWRPHBAABF-NRFANRHFSA-N 0 3 464.585 3.674 40 0 JHABHN CC(C)[C@H](NC(=O)[C@@H](C)N)C(=O)N1CC[C@H]2O[C@H]3c4cc(C(C)(C)C)ccc4OC(C)(C)[C@@H]3C[C@H]21 ZINC000257305407 570140000 /nfs/dbraw/zinc/14/00/00/570140000.db2.gz SPWHLOYMRKCLRB-SMLKQTAFSA-N 0 3 485.669 3.690 40 0 JHABHN Cc1nc2cc(NC(=O)CN3[C@H](Cc4ccccc4)C[C@]4(C)NC(=O)CCC[C@H]34)ccc2n1C ZINC000257307138 570140604 /nfs/dbraw/zinc/14/06/04/570140604.db2.gz SXIYKNINQWSGIL-QURRFSBHSA-N 0 3 459.594 3.565 40 0 JHABHN CN(C)CCOc1ccccc1C(=O)N1CCCC[C@@H]1c1ccc2c(N)c(C(=O)N(C)C)sc2n1 ZINC000257310425 570141566 /nfs/dbraw/zinc/14/15/66/570141566.db2.gz UFAIAWLCSLAHNF-HXUWFJFHSA-N 0 3 495.649 3.888 40 0 JHABHN Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3CN3CCCCC3)C2)cc1 ZINC000260897319 570162479 /nfs/dbraw/zinc/16/24/79/570162479.db2.gz LDTZVUDOBFLCQK-DEOSSOPVSA-N 0 3 469.651 3.698 40 0 JHABHN COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN4CCN(CCO)CC4)C=C3C)o2)cc1 ZINC000030883222 291512975 /nfs/dbraw/zinc/51/29/75/291512975.db2.gz JGQPDGRXOCKCJK-LSQMVHIFSA-N 0 3 468.642 3.752 40 0 biogenic,in-vitro JHABHN O=c1c(NS(=O)(=O)c2cccc(F)c2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1 ZINC000003841488 194363563 /nfs/dbraw/zinc/36/35/63/194363563.db2.gz HPYVHCPWINHKLW-ZWKOTPCHSA-N 0 3 471.529 3.547 40 0 biogenic,in-vitro JHABHN O=S(=O)([N-]C[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCC(Cc2ccccc2)CC1)c1cccs1 ZINC000012602532 195047617 /nfs/dbraw/zinc/04/76/17/195047617.db2.gz ROKRHGAQIAKBKT-KMDXXIMOSA-N 0 3 473.708 3.692 40 0 biogenic,in-vitro JHABHN COc1ccc2[nH]c(=O)c(CNc3ccc(N4CCN(C)CC4)cc3)cc2c1Br ZINC000057719344 195358028 /nfs/dbraw/zinc/35/80/28/195358028.db2.gz VMBHXBZMHHBVMD-UHFFFAOYSA-N 0 3 457.372 3.663 40 0 JHABHN CN1CCC(O)(Cn2nc(-c3cccnc3)c3ccc(NC(=O)Cc4ccccc4)cc32)CC1 ZINC000057775054 195360425 /nfs/dbraw/zinc/36/04/25/195360425.db2.gz GESBZSJPQWYLPG-UHFFFAOYSA-N 0 3 455.562 3.736 40 0 JHABHN CCC(CC)C(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(OC)c(OC)c2)nn1C ZINC000008635495 521496681 /nfs/dbraw/zinc/49/66/81/521496681.db2.gz WNYAYSNQIPQABA-TYPHKJRUSA-N 0 3 454.615 3.835 40 0 biogenic,in-vitro JHABHN CCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCc3ccc(OC)c(OC)c3)cc2c1 ZINC000006197721 524057794 /nfs/dbraw/zinc/05/77/94/524057794.db2.gz CDKDJTBXNHBWEI-UHFFFAOYSA-N 0 3 496.677 3.589 40 0 JHABHN O=C(c1ccc2c(=O)[nH]c3c(-c4ccccc4F)nnn3c2c1)N1CCN(C2CCCCC2)CC1 ZINC000033249245 526721534 /nfs/dbraw/zinc/72/15/34/526721534.db2.gz MAYLMTANBGNLAD-UHFFFAOYSA-N 0 3 474.540 3.880 40 0 JHABHN CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccc(OC)cc3)cc2c1 ZINC000000880700 553817443 /nfs/dbraw/zinc/81/74/43/553817443.db2.gz XMDVFSWUAMSWNM-UHFFFAOYSA-N 0 3 454.596 3.696 40 0 JHABHN COc1cc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccccc4OC)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000013811089 555626987 /nfs/dbraw/zinc/62/69/87/555626987.db2.gz TVBOVCNRTANOIX-SDHOMARFSA-N 0 3 490.512 3.772 40 0 JHABHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cc(OC)c(OC)cc3OC)[C@@H]2C1=O ZINC000013811089 555626992 /nfs/dbraw/zinc/62/69/92/555626992.db2.gz TVBOVCNRTANOIX-SDHOMARFSA-N 0 3 490.512 3.772 40 0 JHABHN Cc1ccc(NC2=N[C@@H](c3ccccc3)N3C(=O)C(CC(=O)Nc4ccccc4)N=C3N2)cc1 ZINC000020555882 555808088 /nfs/dbraw/zinc/80/80/88/555808088.db2.gz WIWAMQMEVOWLKG-FYYLOGMGSA-N 0 3 452.518 3.661 40 0 JHABHN O=C(NCc1ccc(F)cc1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1 ZINC000008299329 565094485 /nfs/dbraw/zinc/09/44/85/565094485.db2.gz DZQMFZHHOQETFT-CKUXNOBLSA-N 0 3 465.598 3.736 40 0 biogenic,in-vitro JHABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(NC(C)=O)cc4)[C@H]3C2=O)cc1 ZINC000101191587 569786710 /nfs/dbraw/zinc/78/67/10/569786710.db2.gz DSHAQGUAJNATGI-SGNDLWITSA-N 0 3 457.486 3.705 40 0 JHABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 ZINC000170591377 569872747 /nfs/dbraw/zinc/87/27/47/569872747.db2.gz KYAWFPFVPGVLAR-SDHOMARFSA-N 0 3 473.504 3.713 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(Cl)c3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218632486 569883475 /nfs/dbraw/zinc/88/34/75/569883475.db2.gz ZQMRKJPOIJTHCF-WOIUINJBSA-N 0 3 450.988 3.810 40 0 JHABHN COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NCCNc1cc(C)nc2ccccc21 ZINC000225230317 569984462 /nfs/dbraw/zinc/98/44/62/569984462.db2.gz ZJTBWWCLQNEESL-UHFFFAOYSA-N 0 3 499.662 3.735 40 0 JHABHN CCOC(=O)[C@@]1(CN)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000242425560 570053734 /nfs/dbraw/zinc/05/37/34/570053734.db2.gz BOWLFEHJDBTTOD-ZHALLVOQSA-N 0 3 472.788 3.550 40 0 JHABHN C[C@]12CCN(CC(=O)NCCc3nc4ccccc4[nH]3)[C@H]1CCCCC(=O)N2Cc1ccccc1 ZINC000257210721 570111267 /nfs/dbraw/zinc/11/12/67/570111267.db2.gz BVVWCQNBIAVBAK-CUBQBAPOSA-N 0 3 473.621 3.657 40 0 JHABHN COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCN3CCNC3=O)cc2)CC1 ZINC000257213573 570112250 /nfs/dbraw/zinc/11/22/50/570112250.db2.gz CIEBVUAYOVZLJB-UHFFFAOYSA-N 0 3 474.001 3.804 40 0 JHABHN OCCOc1ccc(CN(CCO)C[C@@H](O)CN2c3ccccc3Sc3ccccc32)cc1 ZINC000257221823 570114642 /nfs/dbraw/zinc/11/46/42/570114642.db2.gz DQRAUZUHWOVDDA-OAQYLSRUSA-N 0 3 466.603 3.516 40 0 JHABHN CC(=O)N[C@H]1CC2(CCN(Cc3cc(Cl)ccc3OCc3ccccc3)CC2)OC[C@]1(C)O ZINC000257234626 570118459 /nfs/dbraw/zinc/11/84/59/570118459.db2.gz GUKSKXZEVYLHKP-DQEYMECFSA-N 0 3 473.013 3.930 40 0 JHABHN Cc1cc(OC[C@]2(O)CCCN(Cc3ccc(OCCN4CCNC4=O)cc3)C2)cc(C)c1Cl ZINC000257271345 570129984 /nfs/dbraw/zinc/12/99/84/570129984.db2.gz MXXXGUGCKIKDSN-SANMLTNESA-N 0 3 488.028 3.767 40 0 JHABHN Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](N)Cc4ccc(O)cc4)CC[C@@H]3O[C@H]21 ZINC000257278994 570132477 /nfs/dbraw/zinc/13/24/77/570132477.db2.gz OENOHBBEBUCLAT-XHHQFBNASA-N 0 3 450.579 3.736 40 0 JHABHN CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CC[C@H]2O[C@H]3c4cc(C(C)(C)C)ccc4OC(C)(C)[C@@H]3C[C@H]21 ZINC000257305405 570139996 /nfs/dbraw/zinc/13/99/96/570139996.db2.gz SPWHLOYMRKCLRB-LXGAWTIMSA-N 0 3 485.669 3.690 40 0 JHABHN Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC4CCN(C)CC4)cc3)C2)cc1 ZINC000260890328 570161854 /nfs/dbraw/zinc/16/18/54/570161854.db2.gz CDUCNUFVVBBWGB-FQEVSTJZSA-N 0 3 471.623 3.507 40 0 JHABHN CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1 ZINC000001336021 194095260 /nfs/dbraw/zinc/09/52/60/194095260.db2.gz YUYKXIJAZVFSIW-OAQYLSRUSA-N 0 3 462.550 3.818 40 0 JHABHN CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(F)cc1 ZINC000001342330 194098710 /nfs/dbraw/zinc/09/87/10/194098710.db2.gz ADDOGVFTGJTFFA-FQEVSTJZSA-N 0 3 466.513 3.914 40 0 JHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc(C)cc1 ZINC000020674559 195199368 /nfs/dbraw/zinc/19/93/68/195199368.db2.gz UBHTVSSEGBNXJY-SFTDATJTSA-N 0 3 488.510 3.542 40 0 JHABHN CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1cccc(Cl)c1 ZINC000000891524 553829231 /nfs/dbraw/zinc/82/92/31/553829231.db2.gz TVSHJQBXIWACGS-UHFFFAOYSA-N 0 3 472.998 3.713 40 0 JHABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NCc3ccccc3)cc2c1 ZINC000000928156 553865516 /nfs/dbraw/zinc/86/55/16/553865516.db2.gz KAODRJBAHIHKCB-UHFFFAOYSA-N 0 3 464.635 3.899 40 0 JHABHN Cc1ccc(S(=O)(=O)C2C(=O)N[C@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1C ZINC000009407605 555168884 /nfs/dbraw/zinc/16/88/84/555168884.db2.gz ULYLPVSVZUYLKA-HQRMLTQVSA-N 0 3 450.354 3.621 40 0 JHABHN COc1cc(CNCCCSc2nnnn2C)cc(Br)c1OCc1ccccc1F ZINC000022109273 555876218 /nfs/dbraw/zinc/87/62/18/555876218.db2.gz XRTUPLDDVZZQGL-UHFFFAOYSA-N 0 3 496.406 3.971 40 0 JHABHN COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCC3)CC2)c(OC)c1 ZINC000022929366 555981647 /nfs/dbraw/zinc/98/16/47/555981647.db2.gz LQLSKDYTQKXCBX-RUZDIDTESA-N 0 3 480.588 3.527 40 0 JHABHN CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(N4CCN(c5ccc(F)cc5)CC4)CC3)C2=O)cc1 ZINC000102405705 569812904 /nfs/dbraw/zinc/81/29/04/569812904.db2.gz RIAGKKUBNKEDAE-AREMUKBSSA-N 0 3 494.611 3.533 40 0 JHABHN Cc1c(Cl)cccc1N(CC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O ZINC000224815195 569958850 /nfs/dbraw/zinc/95/88/50/569958850.db2.gz IYMBSNLIIAXKLB-UHFFFAOYSA-N 0 3 464.031 3.717 40 0 JHABHN COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1C(=O)N1CCCCC1 ZINC000224824827 569959308 /nfs/dbraw/zinc/95/93/08/569959308.db2.gz CFKBFPOCSOVORD-UHFFFAOYSA-N 0 3 485.650 3.786 40 0 JHABHN C[C@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)C1 ZINC000225751356 570020030 /nfs/dbraw/zinc/02/00/30/570020030.db2.gz BUUXQZRFLZPBHR-SFHVURJKSA-N 0 3 459.637 3.512 40 0 JHABHN O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000409023353 570103741 /nfs/dbraw/zinc/10/37/41/570103741.db2.gz ROZYARXCCXNZTH-UHFFFAOYSA-N 0 3 469.585 3.932 40 0 JHABHN CC(=O)N1CCCCC[C@@H]2[C@@H]1C[C@@H](Cc1ccccc1)N2CC(=O)NCCc1nc2ccccc2[nH]1 ZINC000257200239 570107851 /nfs/dbraw/zinc/10/78/51/570107851.db2.gz ACOCRESIDMKYHY-MVNQZMKCSA-N 0 3 487.648 3.698 40 0 JHABHN CN(Cc1ccc(OCCN2CCCC2=O)cc1)C[C@@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257265229 570128095 /nfs/dbraw/zinc/12/80/95/570128095.db2.gz LXUZCNORRMVTCS-LJQANCHMSA-N 0 3 490.526 3.549 40 0 JHABHN CCN1CCN(CCCNC(=O)[C@]2(Cc3cccc(-c4ccccc4OC)c3)CCCO2)CC1 ZINC000257267425 570128751 /nfs/dbraw/zinc/12/87/51/570128751.db2.gz MHGWVIMGSOTZLU-MUUNZHRXSA-N 0 3 465.638 3.598 40 0 JHABHN CN1CCC(Cc2ccccc2F)(C(=O)N2CC[C@]3(C2)CN(c2cccc(F)c2)C(=O)O3)CC1 ZINC000257316742 570143476 /nfs/dbraw/zinc/14/34/76/570143476.db2.gz VGUJAMNPWPMSEF-SANMLTNESA-N 0 3 469.532 3.847 40 0 JHABHN CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)O2 ZINC000260892645 570162047 /nfs/dbraw/zinc/16/20/47/570162047.db2.gz BPEGPBRBUNJHBL-RUZDIDTESA-N 0 3 499.677 3.813 40 0 JHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccc(Cl)cc1 ZINC000020637105 195192202 /nfs/dbraw/zinc/19/22/02/195192202.db2.gz DGQYPFBQLFCCDA-PMACEKPBSA-N 0 3 475.376 3.522 40 0 JHABHN COc1ccc(CN2C[C@H]3C[C@@H](C2)Cn2c3ccc(-c3ccccc3CN3CCOCC3)c2=O)cc1 ZINC000020503633 524042924 /nfs/dbraw/zinc/04/29/24/524042924.db2.gz SOKRUUNPZIBSHM-UKILVPOCSA-N 0 3 485.628 3.975 40 0 biogenic,in-vitro JHABHN COc1ccc(CCNC(=S)N(CCN(C)C)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1OC ZINC000006321784 554531208 /nfs/dbraw/zinc/53/12/08/554531208.db2.gz MVCDTUFZHQQRDK-UHFFFAOYSA-N 0 3 496.677 3.643 40 0 JHABHN Cc1ccc(S(=O)(=O)C2C(=O)N(C)[C@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1 ZINC000009407603 555168927 /nfs/dbraw/zinc/16/89/27/555168927.db2.gz MLAQLZSKAUFZPB-HQRMLTQVSA-N 0 3 450.354 3.654 40 0 JHABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C(=O)OC)cc4)[C@H]3C2=O)cc1 ZINC000013787269 555619666 /nfs/dbraw/zinc/61/96/66/555619666.db2.gz OXQIDEMFQNVDET-SGNDLWITSA-N 0 3 472.497 3.923 40 0 JHABHN COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1OC ZINC000013806407 555623784 /nfs/dbraw/zinc/62/37/84/555623784.db2.gz DTPFVUPVGPACTP-SGNDLWITSA-N 0 3 478.476 3.903 40 0 JHABHN COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)c(OC)c1 ZINC000022929940 555982846 /nfs/dbraw/zinc/98/28/46/555982846.db2.gz YFMPISZPQVUIGY-SANMLTNESA-N 0 3 476.625 3.583 40 0 JHABHN O=C(NCc1ccccc1CN1CCCCC1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000024182171 556125512 /nfs/dbraw/zinc/12/55/12/556125512.db2.gz DRQRIALOLFCZRA-QHCPKHFHSA-N 0 3 476.042 3.795 40 0 JHABHN COc1ccc(OC)c([C@H](c2nnnn2Cc2ccccc2)N2CCN(C3CCCCC3)CC2)c1 ZINC000019551228 556353792 /nfs/dbraw/zinc/35/37/92/556353792.db2.gz IXMKNOXPOPEECO-AREMUKBSSA-N 0 3 476.625 3.778 40 0 JHABHN COc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1OC ZINC000019560026 556354191 /nfs/dbraw/zinc/35/41/91/556354191.db2.gz CJDHWSBFULEDGS-AREMUKBSSA-N 0 3 476.625 3.583 40 0 JHABHN CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)[nH]c(=O)n4Cc3ccc(OC)cc3)cc2)CC1 ZINC000008690330 562953809 /nfs/dbraw/zinc/95/38/09/562953809.db2.gz VDZRKCWCPDTKLA-UHFFFAOYSA-N 0 3 485.588 3.781 40 0 JHABHN CCN(CC)CCNCc1cc(OC)c(OCC(=O)NCc2ccccc2)cc1Br ZINC000036611749 569777643 /nfs/dbraw/zinc/77/76/43/569777643.db2.gz LVXVDUACLALSJB-UHFFFAOYSA-N 0 3 478.431 3.584 40 0 JHABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C(=O)OC)cc4)[C@H]3C2=O)cc1 ZINC000101175964 569786071 /nfs/dbraw/zinc/78/60/71/569786071.db2.gz OXQIDEMFQNVDET-SMIHKQSGSA-N 0 3 472.497 3.923 40 0 JHABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4OC)[C@@H]3C2=O)cc1 ZINC000101180136 569786344 /nfs/dbraw/zinc/78/63/44/569786344.db2.gz NRTFNFICVDMJJL-GVAUOCQISA-N 0 3 490.512 3.772 40 0 JHABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4C)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 ZINC000101268034 569788535 /nfs/dbraw/zinc/78/85/35/569788535.db2.gz MGUWGZOJWYUPJC-VABKMULXSA-N 0 3 460.461 3.972 40 0 JHABHN COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(Cc2ccccc2)CC1 ZINC000039743202 569811124 /nfs/dbraw/zinc/81/11/24/569811124.db2.gz RXFKQXVFVYLUOK-UHFFFAOYSA-N 0 3 471.623 3.721 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3cccc(Cl)c3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218632614 569883486 /nfs/dbraw/zinc/88/34/86/569883486.db2.gz ZQMRKJPOIJTHCF-NNMXDRDESA-N 0 3 450.988 3.810 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218634660 569883550 /nfs/dbraw/zinc/88/35/50/569883550.db2.gz FYRLKGWBFZAGTM-CNNODRBYSA-N 0 3 450.988 3.810 40 0 JHABHN COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1 ZINC000223292761 569906458 /nfs/dbraw/zinc/90/64/58/569906458.db2.gz BUZBCYZZTNAYRG-VXKWHMMOSA-N 0 3 450.564 3.662 40 0 JHABHN COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCN2CCc3ccccc3C2)cc1OC ZINC000223358079 569908544 /nfs/dbraw/zinc/90/85/44/569908544.db2.gz JTVZIYWTDWOKGN-MOHJPFBDSA-N 0 3 489.572 3.632 40 0 JHABHN CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000224832717 569959567 /nfs/dbraw/zinc/95/95/67/569959567.db2.gz UDPWUZXDMXZPEH-XMMPIXPASA-N 0 3 457.640 3.842 40 0 JHABHN CC(C)c1ccccc1N(CC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O ZINC000224833692 569959628 /nfs/dbraw/zinc/95/96/28/569959628.db2.gz RQJSTFFYOPFREW-UHFFFAOYSA-N 0 3 457.640 3.878 40 0 JHABHN O=C(NCc1ccccc1CN1CCCCC1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000224835559 569959711 /nfs/dbraw/zinc/95/97/11/569959711.db2.gz KKUIYBKFDKFXII-HHHXNRCGSA-N 0 3 497.705 3.963 40 0 JHABHN CC(C)Oc1cccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 ZINC000224843066 569960020 /nfs/dbraw/zinc/96/00/20/569960020.db2.gz KFPJLHYONNZCRI-UHFFFAOYSA-N 0 3 473.639 3.542 40 0 JHABHN Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC4CCN(C)CC4)cc3)CC2)cc1 ZINC000225482479 569998937 /nfs/dbraw/zinc/99/89/37/569998937.db2.gz UNGPRDNBCVXNQP-UHFFFAOYSA-N 0 3 471.623 3.507 40 0 JHABHN CC(=O)N[C@]12CN(C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)Nc1cccc(C(F)(F)F)c1)C2 ZINC000257231984 570117663 /nfs/dbraw/zinc/11/76/63/570117663.db2.gz GIXNWGOWQIUDFF-JRFVFWCSSA-N 0 3 474.527 3.527 40 0 JHABHN CN1CC[C@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4ccc(F)cc4)CC3)cn2)C1 ZINC000257258948 570126032 /nfs/dbraw/zinc/12/60/32/570126032.db2.gz KWEWVRGNUPHICA-FQEVSTJZSA-N 0 3 450.518 3.501 40 0 JHABHN COCCN1CC[C@@H](CNC(=O)C2(Cc3cccc(-c4cc(F)ccc4OC)c3)CCOCC2)C1 ZINC000257291322 570136016 /nfs/dbraw/zinc/13/60/16/570136016.db2.gz QGMARTCOIICXJX-QFIPXVFZSA-N 0 3 484.612 3.925 40 0 JHABHN CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)C3(Cc4ccc(F)cc4)CCN(C)CC3)C2)n1 ZINC000257305508 570140033 /nfs/dbraw/zinc/14/00/33/570140033.db2.gz SQIDCRXYWHSZOW-VWLOTQADSA-N 0 3 453.606 3.801 40 0 JHABHN CCOCCOc1ccc(CN2CCC3(CC2)C[C@H](N(C)C(=O)OC(C)(C)C)[C@@](C)(O)CO3)cc1 ZINC000257315769 570143220 /nfs/dbraw/zinc/14/32/20/570143220.db2.gz VCSBITVCLQDUPM-OZXSUGGESA-N 0 3 492.657 3.843 40 0 JHABHN COc1ccc(C2(C(=O)N3CCN(C)C[C@H](Cc4cnc5ccccc5c4)C3)CCOCC2)cc1 ZINC000257337517 570149712 /nfs/dbraw/zinc/14/97/12/570149712.db2.gz YTCJVXHTGQWXDM-QHCPKHFHSA-N 0 3 473.617 3.925 40 0 JHABHN O=C(c1nc(-c2ccn(Cc3cccnc3)c2)n2ccccc12)N1CCN(c2ccncc2)CC1 ZINC000306144452 570178760 /nfs/dbraw/zinc/17/87/60/570178760.db2.gz ZFRAGLAXTKMVHF-UHFFFAOYSA-N 0 3 463.545 3.604 40 0 JHABHN COC(=O)c1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCN(C)C)n2)cc1 ZINC000328960065 570179454 /nfs/dbraw/zinc/17/94/54/570179454.db2.gz AWQKZELRPDVYCO-UHFFFAOYSA-N 0 3 475.471 4.546 40 0 JHABHN CN(C)CCNc1nc(Nc2c(F)cccc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329003366 570181073 /nfs/dbraw/zinc/18/10/73/570181073.db2.gz KLUSQWXBHUFTJO-UHFFFAOYSA-N 0 3 453.415 3.881 40 0 JHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1ccc(Cl)cc1 ZINC000020637100 195192102 /nfs/dbraw/zinc/19/21/02/195192102.db2.gz DGQYPFBQLFCCDA-VQTJNVASSA-N 0 3 475.376 3.522 40 0 JHABHN COc1ccc2c(c1)NC1(CCN(CCCN3C(=O)c4ccccc4C3=O)CC1)c1cccn1-2 ZINC000057719420 195358284 /nfs/dbraw/zinc/35/82/84/195358284.db2.gz YXVPTFOAWQELAR-UHFFFAOYSA-N 0 3 456.546 3.889 40 0 JHABHN COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019563363 525476953 /nfs/dbraw/zinc/47/69/53/525476953.db2.gz JVJVDDFAHRILNF-VWLOTQADSA-N 0 3 491.640 3.678 40 0 JHABHN COc1cc2cc(CN(CCN(C)C)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2cc1OC ZINC000000896123 553832577 /nfs/dbraw/zinc/83/25/77/553832577.db2.gz APKAOPISVYHSOZ-UHFFFAOYSA-N 0 3 454.596 3.614 40 0 JHABHN O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2C(=O)N1c1ccc(Cl)cc1 ZINC000008739078 554640682 /nfs/dbraw/zinc/64/06/82/554640682.db2.gz MVZUIMZDNCSXOB-KIHHCIJBSA-N 0 3 495.926 3.815 40 0 JHABHN COc1ccc(CCn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1OC ZINC000022929999 555983199 /nfs/dbraw/zinc/98/31/99/555983199.db2.gz FDIZARDLPZJYKK-SANMLTNESA-N 0 3 494.615 3.722 40 0 JHABHN O=C(NCCN1CCCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000026109067 556241706 /nfs/dbraw/zinc/24/17/06/556241706.db2.gz YNKZALLAOIUHEN-UHFFFAOYSA-N 0 3 476.470 3.527 40 0 JHABHN COc1ccc(NC(=O)N(CCN2CCCC2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 ZINC000008582578 562939737 /nfs/dbraw/zinc/93/97/37/562939737.db2.gz IALNXYBUDIKKNC-UHFFFAOYSA-N 0 3 480.565 3.684 40 0 JHABHN CC(=O)Oc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccncc4)[C@H]3C2=O)cc1 ZINC000100566274 569764865 /nfs/dbraw/zinc/76/48/65/569764865.db2.gz NTOSEPWAYNONFU-VSKRKVRLSA-N 0 3 463.877 3.711 40 0 JHABHN O=C1C2ON(c3ccc(Br)cc3)[C@H](c3cccnc3)[C@@H]2C(=O)N1c1ccccc1 ZINC000100869468 569773003 /nfs/dbraw/zinc/77/30/03/569773003.db2.gz RYSRMNZBRQVREE-ZCNNSNEGSA-N 0 3 450.292 3.895 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Br)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218228709 569883097 /nfs/dbraw/zinc/88/30/97/569883097.db2.gz LUIVTCSJUVULPM-CNNODRBYSA-N 0 3 495.439 3.919 40 0 JHABHN CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(Br)cc1 ZINC000224814095 569958737 /nfs/dbraw/zinc/95/87/37/569958737.db2.gz PJDVITRXVYHBRV-UHFFFAOYSA-N 0 3 494.455 3.517 40 0 JHABHN CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 ZINC000225387577 569994351 /nfs/dbraw/zinc/99/43/51/569994351.db2.gz HDWDESUTQGJCCD-PKTZIBPZSA-N 0 3 490.614 3.816 40 0 JHABHN CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@@H]56)[C@@H]43)cc2O1 ZINC000257198770 570107422 /nfs/dbraw/zinc/10/74/22/570107422.db2.gz IBBOWHCQFLNGOV-JMLSTEMRSA-N 0 3 480.605 3.936 40 0 JHABHN CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@H+]6CCCC[C@@H]56)[C@@H]43)cc2O1 ZINC000257198770 570107423 /nfs/dbraw/zinc/10/74/23/570107423.db2.gz IBBOWHCQFLNGOV-JMLSTEMRSA-N 0 3 480.605 3.936 40 0 JHABHN CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)C3(Cc4cccc(F)c4)CCN(C)CC3)C2)n1 ZINC000257200295 570107831 /nfs/dbraw/zinc/10/78/31/570107831.db2.gz ACTYDVRORPIUIC-VWLOTQADSA-N 0 3 453.606 3.801 40 0 JHABHN Cc1nonc1COc1ccccc1C(=O)N1CCN(C)C[C@@H](Cc2ccc3ncccc3c2)C1 ZINC000257245439 570121762 /nfs/dbraw/zinc/12/17/62/570121762.db2.gz IPNRMWVYWUJILH-OAQYLSRUSA-N 0 3 471.561 3.752 40 0 JHABHN CC(=O)N1C[C@H](c2ccccc2)[C@H]2CN(C(=O)c3cccc(OCCN4CCCC4)c3)CC[C@H]21 ZINC000257252724 570123987 /nfs/dbraw/zinc/12/39/87/570123987.db2.gz JVXFTVBCMCWPTJ-ZONZVBGPSA-N 0 3 461.606 3.638 40 0 JHABHN CC(=O)N[C@]12CN(C)[C@H](c3ccccc3)[C@H]1CCN(CC(=O)NC(c1ccccc1)c1ccccc1)C2 ZINC000257266976 570128521 /nfs/dbraw/zinc/12/85/21/570128521.db2.gz MFJUPCKXKMZXKG-UPHHSBJESA-N 0 3 496.655 3.776 40 0 JHABHN C[C@]1(O)CCN(C(=O)c2ccc(OCCN3CCCC3)cc2)C[C@@H]1Oc1ccc(Cl)cc1 ZINC000257267801 570128884 /nfs/dbraw/zinc/12/88/84/570128884.db2.gz MITXWRIZQLUUIT-ZCYQVOJMSA-N 0 3 458.986 3.859 40 0 JHABHN CN(C)C(=O)c1cnn2c1nccc2[C@@H]1CCCCN1C(=O)c1ccccc1CN1CCCCC1 ZINC000257274642 570131029 /nfs/dbraw/zinc/13/10/29/570131029.db2.gz NLYKORJAOWECKT-QHCPKHFHSA-N 0 3 474.609 3.784 40 0 JHABHN COCCN1CC[C@H](CNC(=O)C2(Cc3cccc(-c4cccc(OC)c4)c3)CCOCC2)C1 ZINC000257300265 570138469 /nfs/dbraw/zinc/13/84/69/570138469.db2.gz RTRDRCQMSHDZQW-HSZRJFAPSA-N 0 3 466.622 3.786 40 0 JHABHN Cc1cc(C(=O)N2CCN(C)[C@@H](c3ccc(OC(C)C)cc3)C2)nc(C2(C)CCN(C)CC2)n1 ZINC000257323547 570145473 /nfs/dbraw/zinc/14/54/73/570145473.db2.gz WKUODTUMKKKOFI-XMMPIXPASA-N 0 3 465.642 3.684 40 0 JHABHN Cc1nccn1[C@@H]1CCCC[C@@H](N(C)C(=O)c2ccc(OCCN3CCCCC3)cc2)[C@H]1O ZINC000257327820 570146824 /nfs/dbraw/zinc/14/68/24/570146824.db2.gz XCVZPZJCTBGCDQ-UBFVSLLYSA-N 0 3 454.615 3.673 40 0 JHABHN CN(C)CCNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccccn2)n1 ZINC000328967266 570179814 /nfs/dbraw/zinc/17/98/14/570179814.db2.gz CSLHTVXPWWRLNV-UHFFFAOYSA-N 0 3 452.868 3.652 40 0 JHABHN CN(C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(-c2ccncc2)n1 ZINC000329042527 570182764 /nfs/dbraw/zinc/18/27/64/570182764.db2.gz SNCUJBYMBNVZSE-UHFFFAOYSA-N 0 3 481.320 3.881 40 0 JHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1cccc(C)c1 ZINC000020801562 195227147 /nfs/dbraw/zinc/22/71/47/195227147.db2.gz PWKUDDAUAZEOHO-LEWJYISDSA-N 0 3 488.510 3.542 40 0 JHABHN Cc1noc(C)c1Cn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)N1CCN(C)CC1)C2 ZINC000049171813 526538729 /nfs/dbraw/zinc/53/87/29/526538729.db2.gz VJENEKMFSOKCOW-ZEQRLZLVSA-N 0 3 463.626 3.670 40 0 biogenic,in-vitro JHABHN COc1ccccc1CNC[C@H]1O[C@H](Cc2cc(CN(C)Cc3ccccc3)on2)CC[C@@H]1O ZINC000096268988 537048139 /nfs/dbraw/zinc/04/81/39/537048139.db2.gz ARBOOIHJHIINQP-SCTDOJESSA-N 0 3 465.594 3.556 40 0 biogenic,in-vitro JHABHN CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccccc3OC)cc2c1 ZINC000000880702 553817502 /nfs/dbraw/zinc/81/75/02/553817502.db2.gz PFSABXXWOBUDRT-UHFFFAOYSA-N 0 3 454.596 3.696 40 0 JHABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)NCCc3ccccc3)cc2c1 ZINC000000928157 553865880 /nfs/dbraw/zinc/86/58/80/553865880.db2.gz CIOYHENGSKNBIH-UHFFFAOYSA-N 0 3 478.662 3.942 40 0 JHABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC)cc4OC)[C@H]3C2=O)cc1 ZINC000006924588 554561979 /nfs/dbraw/zinc/56/19/79/554561979.db2.gz MDFLMIAVBBVGBU-SMIHKQSGSA-N 0 3 488.496 3.542 40 0 JHABHN O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2C(=O)N1c1cccc(Cl)c1 ZINC000009015958 554866327 /nfs/dbraw/zinc/86/63/27/554866327.db2.gz RAKVKTHXXJYLDS-LWSSLDFYSA-N 0 3 495.926 3.815 40 0 JHABHN Cc1ccc(NC(=O)N(CCN2CCCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 ZINC000013511813 555483495 /nfs/dbraw/zinc/48/34/95/555483495.db2.gz DIDYXPVIZLLBGA-UHFFFAOYSA-N 0 3 462.550 3.738 40 0 JHABHN COc1cc(OC)c([C@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000013806932 555623654 /nfs/dbraw/zinc/62/36/54/555623654.db2.gz RHPRQVORZDVIRZ-HJOGWXRNSA-N 0 3 478.476 3.903 40 0 JHABHN CC(=O)Oc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccncc4)[C@H]3C2=O)cc1 ZINC000011582553 555788668 /nfs/dbraw/zinc/78/86/68/555788668.db2.gz NTOSEPWAYNONFU-FSSWDIPSSA-N 0 3 463.877 3.711 40 0 JHABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4)[C@H]3C2=O)cc1 ZINC000018082401 556285176 /nfs/dbraw/zinc/28/51/76/556285176.db2.gz BVKWTDPJMPEXCZ-SGNDLWITSA-N 0 3 472.497 3.923 40 0 JHABHN CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218216979 569883021 /nfs/dbraw/zinc/88/30/21/569883021.db2.gz NYGLKNUWDMPYNP-BBTUJRGHSA-N 0 3 481.412 3.611 40 0 JHABHN CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(C)c1)S(C)(=O)=O ZINC000224844641 569960058 /nfs/dbraw/zinc/96/00/58/569960058.db2.gz UKFUCXSINLJVHQ-XMMPIXPASA-N 0 3 457.640 3.842 40 0 JHABHN CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 ZINC000225387622 569994444 /nfs/dbraw/zinc/99/44/44/569994444.db2.gz HDWDESUTQGJCCD-XZOQPEGZSA-N 0 3 490.614 3.816 40 0 JHABHN CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 ZINC000225387661 569994466 /nfs/dbraw/zinc/99/44/66/569994466.db2.gz HDWDESUTQGJCCD-DHIUTWEWSA-N 0 3 490.614 3.816 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000242548810 570053966 /nfs/dbraw/zinc/05/39/66/570053966.db2.gz LUIVTCSJUVULPM-JQVVWYNYSA-N 0 3 495.439 3.919 40 0 JHABHN COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000252514504 570082730 /nfs/dbraw/zinc/08/27/30/570082730.db2.gz CQYWBLJYLUSQRQ-XQBPLPMBSA-N 0 3 466.987 3.511 40 0 JHABHN CCN1CCN(CCC(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)CC1 ZINC000257233289 570118012 /nfs/dbraw/zinc/11/80/12/570118012.db2.gz GOQIYBQKESVYJT-HSZRJFAPSA-N 0 3 485.076 3.944 40 0 JHABHN CC(C)NC(=O)c1cccc(-c2ccccc2CC2(C(=O)NCCN(C)C)CCOCC2)c1 ZINC000257260900 570126537 /nfs/dbraw/zinc/12/65/37/570126537.db2.gz LEYRWGJMUBRMRZ-UHFFFAOYSA-N 0 3 451.611 3.509 40 0 JHABHN CN(Cc1ccc(OCc2nccn2C)cc1)C[C@@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257312441 570142319 /nfs/dbraw/zinc/14/23/19/570142319.db2.gz UNYQMKYFSFBYRT-GOSISDBHSA-N 0 3 473.499 3.861 40 0 JHABHN COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)NCc3ccccc3)n(C)n2)cc1 ZINC000008635389 123058804 /nfs/dbraw/zinc/05/88/04/123058804.db2.gz CSHAFDXSWGLQRB-ZDXQCDESSA-N 0 3 459.594 3.773 40 0 biogenic,in-vitro JHABHN CCOC(=O)c1cc(-c2ccc(OC)c(OC)c2)sc1NC(=O)CCN1CCN(CC)CC1 ZINC000096305837 130055631 /nfs/dbraw/zinc/05/56/31/130055631.db2.gz FYEXOAWTRMVJED-UHFFFAOYSA-N 0 3 475.611 3.575 40 0 JHABHN CCOc1c(Br)cc(Br)cc1CNCCc1ccc(S(N)(=O)=O)cc1 ZINC000016688077 520591396 /nfs/dbraw/zinc/59/13/96/520591396.db2.gz KMXFJJUPWMULRH-UHFFFAOYSA-N 0 3 492.233 3.590 40 0 JHABHN COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4C4CCN(C)CC4)n3)cn2)cc1 ZINC000049155231 523747654 /nfs/dbraw/zinc/74/76/54/523747654.db2.gz YHHUODYVCLGANO-NRFANRHFSA-N 0 3 462.554 3.624 40 0 biogenic,in-vitro JHABHN Cn1c(SCCN2CCCC2)nnc1[C@@H]1CCCN1C(=O)Cc1c(F)cccc1Cl ZINC000013565257 555501511 /nfs/dbraw/zinc/50/15/11/555501511.db2.gz NUHLPOJMGDLUBH-SFHVURJKSA-N 0 3 451.999 3.702 40 0 JHABHN COc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108204 555875325 /nfs/dbraw/zinc/87/53/25/555875325.db2.gz CVHIVKTVWLYNQB-UHFFFAOYSA-N 0 3 459.506 3.577 40 0 JHABHN CCOc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1 ZINC000022929926 555982743 /nfs/dbraw/zinc/98/27/43/555982743.db2.gz QYOIAANYWZWXII-SANMLTNESA-N 0 3 460.626 3.964 40 0 JHABHN Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019220730 556334658 /nfs/dbraw/zinc/33/46/58/556334658.db2.gz QGFLGICJRBJZPA-HSZRJFAPSA-N 0 3 463.630 3.618 40 0 JHABHN COc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1 ZINC000019367139 556346227 /nfs/dbraw/zinc/34/62/27/556346227.db2.gz QTLRAYBBJLKXOP-DEOSSOPVSA-N 0 3 450.562 3.519 40 0 JHABHN O=C(CC1C(=O)N(CCCn2ccnc2)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 ZINC000019819491 556387969 /nfs/dbraw/zinc/38/79/69/556387969.db2.gz RGDGJZFFTHMINU-FQEVSTJZSA-N 0 3 450.449 3.518 40 0 JHABHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cc(OC)c(OC)cc3OC)[C@H]2C1=O ZINC000101240266 569787965 /nfs/dbraw/zinc/78/79/65/569787965.db2.gz TVBOVCNRTANOIX-DSITVLBTSA-N 0 3 490.512 3.772 40 0 JHABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC ZINC000102760664 569822076 /nfs/dbraw/zinc/82/20/76/569822076.db2.gz JWRCGTJYUIJFDO-AOHZBQACSA-N 0 3 478.476 3.903 40 0 JHABHN CCOC(=O)[C@@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218238017 569883112 /nfs/dbraw/zinc/88/31/12/569883112.db2.gz BOWLFEHJDBTTOD-AOIWGVFYSA-N 0 3 472.788 3.550 40 0 JHABHN Cc1cc(C)c(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c(C)c1 ZINC000224833831 569959611 /nfs/dbraw/zinc/95/96/11/569959611.db2.gz XHTGIMCAKIPKKX-UHFFFAOYSA-N 0 3 457.640 3.680 40 0 JHABHN Cc1ccccc1N(CCCC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O ZINC000224846546 569960160 /nfs/dbraw/zinc/96/01/60/569960160.db2.gz VERCDVKUHRJVCF-UHFFFAOYSA-N 0 3 457.640 3.844 40 0 JHABHN O=c1sc2cc(S(=O)(=O)NCCCN3CCCC3)ccc2n1Cc1ccccc1Cl ZINC000225802633 570022515 /nfs/dbraw/zinc/02/25/15/570022515.db2.gz CARPELJSABNLPO-UHFFFAOYSA-N 0 3 466.028 3.529 40 0 JHABHN CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@H]4C3)cc2c1 ZINC000253499307 570100908 /nfs/dbraw/zinc/10/09/08/570100908.db2.gz XNXAZYSOQWRUJH-URXFXBBRSA-N 0 3 461.614 3.864 40 0 JHABHN O=C(c1ccccc1CN1CCCC1)N1CCC[C@]2(CN(c3ccc(F)cc3)C(=O)CO2)CC1 ZINC000257222594 570114832 /nfs/dbraw/zinc/11/48/32/570114832.db2.gz DTXZQPKAQXRMBN-HHHXNRCGSA-N 0 3 465.569 3.850 40 0 JHABHN CN1CCC(Cc2ccccc2F)(C(=O)N2CC[C@@]3(C2)CN(Cc2ccccc2)C(=O)O3)CC1 ZINC000257250768 570123359 /nfs/dbraw/zinc/12/33/59/570123359.db2.gz JNXJWKSZFZIAPL-HHHXNRCGSA-N 0 3 465.569 3.704 40 0 JHABHN CC(=O)N[C@]12CN(CC(=O)NC(c3ccccc3)c3ccccc3)[C@H](c3ccccc3)[C@H]1CCN(C)C2 ZINC000257323417 570145555 /nfs/dbraw/zinc/14/55/55/570145555.db2.gz WKAYANGOPXKNGB-VEIFUORISA-N 0 3 496.655 3.776 40 0 JHABHN COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(C(=O)c4ccccc4CN4CCCC4)C[C@@H]32)cc1 ZINC000257338845 570150173 /nfs/dbraw/zinc/15/01/73/570150173.db2.gz YZDVQELVJOBTPQ-ZONZVBGPSA-N 0 3 461.606 3.768 40 0 JHABHN Cc1cc(C(=O)N2CCOC[C@@H](Cc3ccc4ncccc4c3)C2)nc(C2(C)CCN(C)CC2)n1 ZINC000257344851 570151841 /nfs/dbraw/zinc/15/18/41/570151841.db2.gz ZYWRMJOQFXILDC-QFIPXVFZSA-N 0 3 473.621 3.648 40 0 JHABHN O=C(NCCN1CCCCC1)c1c2c(n3ncc(-c4ccccc4)nc13)CN(Cc1cccnc1)CC2 ZINC000306137723 570178567 /nfs/dbraw/zinc/17/85/67/570178567.db2.gz REBXOLRVJWZMCF-UHFFFAOYSA-N 0 3 495.631 3.565 40 0 JHABHN COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cccnc4)o3)C[C@H]2C(C)C)CC1 ZINC000030882954 291511119 /nfs/dbraw/zinc/51/11/19/291511119.db2.gz GVLJJJFTUVBKIB-HJOGWXRNSA-N 0 3 453.631 3.793 40 0 biogenic,in-vitro JHABHN CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1OC ZINC000012710636 195094817 /nfs/dbraw/zinc/09/48/17/195094817.db2.gz KRMINSCHTDIFRT-FQEVSTJZSA-N 0 3 492.576 3.826 40 0 JHABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@@H]1c1cccc(Cl)c1 ZINC000020801689 195227172 /nfs/dbraw/zinc/22/71/72/195227172.db2.gz OYMPSBYCNJGZJC-VQTJNVASSA-N 0 3 475.376 3.522 40 0 JHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1cccc(C)c1 ZINC000020801559 195227252 /nfs/dbraw/zinc/22/72/52/195227252.db2.gz PWKUDDAUAZEOHO-NHCUHLMSSA-N 0 3 488.510 3.542 40 0 JHABHN COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(CN2CCC(C)CC2)cc1 ZINC000044939488 525053827 /nfs/dbraw/zinc/05/38/27/525053827.db2.gz MOTYLLMCCJVHRC-UHFFFAOYSA-N 0 3 459.612 3.866 40 0 JHABHN Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCN(C)C)cc1 ZINC000013612908 555535085 /nfs/dbraw/zinc/53/50/85/555535085.db2.gz PGNBMRFUZCQVCP-UHFFFAOYSA-N 0 3 451.592 3.682 40 0 JHABHN Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000019941466 555560555 /nfs/dbraw/zinc/56/05/55/555560555.db2.gz BNPIBZNEDMHDKO-VWLOTQADSA-N 0 3 475.641 3.978 40 0 JHABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4OC)[C@H]3C2=O)cc1 ZINC000013787596 555619816 /nfs/dbraw/zinc/61/98/16/555619816.db2.gz NRTFNFICVDMJJL-DSITVLBTSA-N 0 3 490.512 3.772 40 0 JHABHN Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)cc12 ZINC000020083256 555631246 /nfs/dbraw/zinc/63/12/46/555631246.db2.gz LXVLEBOUIDAJJX-DEOSSOPVSA-N 0 3 477.657 3.926 40 0 JHABHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2)CC1 ZINC000014271844 555767850 /nfs/dbraw/zinc/76/78/50/555767850.db2.gz UPBYFZJYBBIQRB-UHFFFAOYSA-N 0 3 470.492 3.520 40 0 JHABHN COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccc(F)cc1 ZINC000022074088 555871104 /nfs/dbraw/zinc/87/11/04/555871104.db2.gz FSMFZZCPHXKTKF-UHFFFAOYSA-N 0 3 467.379 3.988 40 0 JHABHN COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCC3)CC2)cc1 ZINC000022929341 555981549 /nfs/dbraw/zinc/98/15/49/555981549.db2.gz YSAOUXXOCDNWNV-XMMPIXPASA-N 0 3 450.562 3.519 40 0 JHABHN CCOc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccc(F)cc1 ZINC000023471908 556074037 /nfs/dbraw/zinc/07/40/37/556074037.db2.gz QUROXCOLVQOWHX-UHFFFAOYSA-N 0 3 467.379 3.988 40 0 JHABHN Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019220733 556334665 /nfs/dbraw/zinc/33/46/65/556334665.db2.gz QGFLGICJRBJZPA-QHCPKHFHSA-N 0 3 463.630 3.618 40 0 JHABHN Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 ZINC000019236416 556337097 /nfs/dbraw/zinc/33/70/97/556337097.db2.gz QHNYPVVNRNZBOT-VWLOTQADSA-N 0 3 475.641 3.978 40 0 JHABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(NC(C)=O)cc4)[C@H]3C2=O)cc1 ZINC000101191584 569786717 /nfs/dbraw/zinc/78/67/17/569786717.db2.gz DSHAQGUAJNATGI-SMIHKQSGSA-N 0 3 457.486 3.705 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218228559 569883100 /nfs/dbraw/zinc/88/31/00/569883100.db2.gz LUIVTCSJUVULPM-XQBPLPMBSA-N 0 3 495.439 3.919 40 0 JHABHN CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218672068 569883484 /nfs/dbraw/zinc/88/34/84/569883484.db2.gz CCVGTPKYBPVLDW-BBTUJRGHSA-N 0 3 454.951 3.641 40 0 JHABHN COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)cc1 ZINC000223292582 569906432 /nfs/dbraw/zinc/90/64/32/569906432.db2.gz BUZBCYZZTNAYRG-FGZHOGPDSA-N 0 3 450.564 3.662 40 0 JHABHN COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1C(=O)N1CCC(C)CC1 ZINC000224779503 569957207 /nfs/dbraw/zinc/95/72/07/569957207.db2.gz WUNGAHHNQADBLR-UHFFFAOYSA-N 0 3 485.650 3.642 40 0 JHABHN CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1cccc(C(F)(F)F)c1 ZINC000224814655 569958814 /nfs/dbraw/zinc/95/88/14/569958814.db2.gz HWYSCJXNDLXSJB-UHFFFAOYSA-N 0 3 483.556 3.774 40 0 JHABHN COc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O ZINC000224824272 569959240 /nfs/dbraw/zinc/95/92/40/569959240.db2.gz QILUAJYWDTVWIQ-SFHVURJKSA-N 0 3 494.057 3.805 40 0 JHABHN COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 ZINC000224826905 569959361 /nfs/dbraw/zinc/95/93/61/569959361.db2.gz ZCPAOPQXIBXRFL-UHFFFAOYSA-N 0 3 485.650 3.786 40 0 JHABHN O=C(NCc1ccccc1CN1CCCCC1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 ZINC000224842139 569959897 /nfs/dbraw/zinc/95/98/97/569959897.db2.gz CXVPHILNXWHMDI-UHFFFAOYSA-N 0 3 469.651 3.918 40 0 JHABHN COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccccc1CN1CCCCC1 ZINC000224852046 569960365 /nfs/dbraw/zinc/96/03/65/569960365.db2.gz HJZDVLWPOMJBAF-UHFFFAOYSA-N 0 3 499.677 3.715 40 0 JHABHN CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@@H]56)[C@H]43)cc2O1 ZINC000257198768 570107327 /nfs/dbraw/zinc/10/73/27/570107327.db2.gz IBBOWHCQFLNGOV-FMIMRNNVSA-N 0 3 480.605 3.936 40 0 JHABHN CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@H+]6CCCC[C@@H]56)[C@H]43)cc2O1 ZINC000257198768 570107328 /nfs/dbraw/zinc/10/73/28/570107328.db2.gz IBBOWHCQFLNGOV-FMIMRNNVSA-N 0 3 480.605 3.936 40 0 JHABHN CN(CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2F)C[C@H]1NC(=O)OC(C)(C)C ZINC000257212423 570111801 /nfs/dbraw/zinc/11/18/01/570111801.db2.gz CDILADPYNPEUHV-LGKPFJOYSA-N 0 3 462.537 3.913 40 0 JHABHN Cc1cc(C(=O)N2CCOC[C@H](Cc3ccc4ccncc4c3)C2)nc(C2(C)CCN(C)CC2)n1 ZINC000257286683 570134648 /nfs/dbraw/zinc/13/46/48/570134648.db2.gz PMOHQHAOFMPPSY-JOCHJYFZSA-N 0 3 473.621 3.648 40 0 JHABHN CN(C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(C(F)(F)F)n1 ZINC000329052609 570183145 /nfs/dbraw/zinc/18/31/45/570183145.db2.gz VCWCAWJVIUXRMV-UHFFFAOYSA-N 0 3 472.231 3.838 40 0 JHABHN O=C(Cn1cncn1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1F)CN2Cc1ccc(Cl)cc1 ZINC000257319582 570144313 /nfs/dbraw/zinc/14/43/13/570144313.db2.gz VTDFDYWVLMUKIH-MQSCRBSSSA-N 0 3 471.939 3.726 40 0 JHABHN CCOc1ccc(N([C@H](CC)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 ZINC000260897648 570162466 /nfs/dbraw/zinc/16/24/66/570162466.db2.gz NSEMICATJBQFML-RUZDIDTESA-N 0 3 487.666 3.932 40 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C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000224824205 569959281 /nfs/dbraw/zinc/95/92/81/569959281.db2.gz CJVJAFPPNQSVSZ-GOSISDBHSA-N 0 3 464.031 3.797 40 0 JHABHN O=C(NCc1ccccc1CN1CCCCC1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 ZINC000224834891 569959677 /nfs/dbraw/zinc/95/96/77/569959677.db2.gz MREBCLQISDFHCV-UHFFFAOYSA-N 0 3 487.641 3.670 40 0 JHABHN CN(c1ccc(Cl)c(C(=O)NCc2ccccc2CN2CCCCC2)c1)S(C)(=O)=O ZINC000224848502 569960294 /nfs/dbraw/zinc/96/02/94/569960294.db2.gz JZJBSUQAFBAXSY-UHFFFAOYSA-N 0 3 450.004 3.652 40 0 JHABHN Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCCC3)N3CCN4CCC[C@H]4C3)c(=O)[nH]c2c1 ZINC000253616914 570104983 /nfs/dbraw/zinc/10/49/83/570104983.db2.gz YFUFSDDIJJIUDO-GBXCKJPGSA-N 0 3 461.614 3.918 40 0 JHABHN CC(C)(C)c1ccc(CN2CCC3(CC2)CC(=O)NC[C@@H]3c2cccc(F)c2)c(OCC(N)=O)c1 ZINC000257201461 570108137 /nfs/dbraw/zinc/10/81/37/570108137.db2.gz AHUVSVQHBBPUAB-HSZRJFAPSA-N 0 3 481.612 3.873 40 0 JHABHN Cc1cc(C(=O)N2CCOC[C@@H](Cc3cccc4cccnc43)C2)nc(C2(C)CCN(C)CC2)n1 ZINC000257220951 570114445 /nfs/dbraw/zinc/11/44/45/570114445.db2.gz DMXUBNNPDRZYJZ-NRFANRHFSA-N 0 3 473.621 3.648 40 0 JHABHN OCCOc1ccc(CN(CCO)C[C@H](O)CN2c3ccccc3Sc3ccccc32)cc1 ZINC000257221822 570114529 /nfs/dbraw/zinc/11/45/29/570114529.db2.gz DQRAUZUHWOVDDA-NRFANRHFSA-N 0 3 466.603 3.516 40 0 JHABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CC[C@]3(C2)CN(c2cccc(F)c2)C(=O)O3)CC1 ZINC000257230943 570117215 /nfs/dbraw/zinc/11/72/15/570117215.db2.gz GEOSUKVXJJFSCY-SANMLTNESA-N 0 3 469.532 3.847 40 0 JHABHN CC(=O)N[C@]12CN(C(=O)c3cccc(-n4nc(C)cc4C)c3)[C@H](c3ccccc3)[C@H]1CCN(C)C2 ZINC000257256590 570125271 /nfs/dbraw/zinc/12/52/71/570125271.db2.gz KMDKOSVFMXAICF-STROYTFGSA-N 0 3 471.605 3.513 40 0 JHABHN COCCOc1cc(CN(C)C[C@@H](O)Cn2c3ccccc3nc2C(F)(F)F)ccc1OC ZINC000257331525 570147985 /nfs/dbraw/zinc/14/79/85/570147985.db2.gz XTGLMUAGIQIHBK-QGZVFWFLSA-N 0 3 467.488 3.582 40 0 JHABHN O=C(c1nc([C@@H]2CCCN2C(=O)c2ccccc2)n2ccccc12)N1CCN(c2ccncc2)CC1 ZINC000306129674 570178253 /nfs/dbraw/zinc/17/82/53/570178253.db2.gz IJGCCFQPSDPSRL-DEOSSOPVSA-N 0 3 480.572 3.669 40 0 JHABHN CN(C)CCNc1nc(NCc2ccc(F)c(F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329004789 570181199 /nfs/dbraw/zinc/18/11/99/570181199.db2.gz KTPQAWPYDAEBAR-UHFFFAOYSA-N 0 3 467.442 3.750 40 0 JHABHN CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NC1CCCCC1 ZINC000012710595 195094699 /nfs/dbraw/zinc/09/46/99/195094699.db2.gz RAZBRJAULFATGS-NRFANRHFSA-N 0 3 468.598 3.628 40 0 JHABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)N[C@H]1c1ccc(Cl)cc1 ZINC000020637102 195192229 /nfs/dbraw/zinc/19/22/29/195192229.db2.gz DGQYPFBQLFCCDA-UXHICEINSA-N 0 3 475.376 3.522 40 0 JHABHN CC1CC[NH+](CCCNC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(Cl)c2)CC1 ZINC000044845358 521007801 /nfs/dbraw/zinc/00/78/01/521007801.db2.gz PHKBFVQUJUHYSL-UHFFFAOYSA-N 0 3 450.004 3.993 40 0 JHABHN CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1cccc(Cl)c1 ZINC000006198581 521749735 /nfs/dbraw/zinc/74/97/35/521749735.db2.gz JIJKECMEQZBZEF-UHFFFAOYSA-N 0 3 458.971 3.671 40 0 JHABHN COc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000019563793 525641147 /nfs/dbraw/zinc/64/11/47/525641147.db2.gz VJQIHDOVOJSWLH-RUZDIDTESA-N 0 3 491.640 3.678 40 0 JHABHN Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NC2CCN(Cc3ccccc3)CC2)CC1 ZINC000013563291 555498092 /nfs/dbraw/zinc/49/80/92/555498092.db2.gz HDZRLTNYNGAPON-UHFFFAOYSA-N 0 3 490.069 3.830 40 0 JHABHN CC1=C[C@@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000030883415 556387005 /nfs/dbraw/zinc/38/70/05/556387005.db2.gz QLYSCEBJWXFAIS-FUDKSRODSA-N 0 3 456.606 3.883 40 0 biogenic,in-vitro JHABHN OC1(c2csc(CN3CCN(c4ccccn4)CC3)n2)CCN(C2CCC(F)(F)CC2)CC1 ZINC000225427443 560042914 /nfs/dbraw/zinc/04/29/14/560042914.db2.gz SXRBTIJCDCPQGH-UHFFFAOYSA-N 0 3 477.625 3.722 40 0 biogenic,in-vitro JHABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000102765059 569822891 /nfs/dbraw/zinc/82/28/91/569822891.db2.gz NSOLINBOXUOZHN-ZFGGDYGUSA-N 0 3 478.476 3.903 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3cccc(Cl)c3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218632692 569883533 /nfs/dbraw/zinc/88/35/33/569883533.db2.gz ZQMRKJPOIJTHCF-CNNODRBYSA-N 0 3 450.988 3.810 40 0 JHABHN CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(F)cc1 ZINC000224827910 569959470 /nfs/dbraw/zinc/95/94/70/569959470.db2.gz VQAKDZJBWYEJAD-UHFFFAOYSA-N 0 3 461.603 3.674 40 0 JHABHN Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3CN3CCCCC3)C2)cc1 ZINC000224853796 569960390 /nfs/dbraw/zinc/96/03/90/569960390.db2.gz LDTZVUDOBFLCQK-XMMPIXPASA-N 0 3 469.651 3.698 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(Cl)c3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000242750526 570054035 /nfs/dbraw/zinc/05/40/35/570054035.db2.gz ZQMRKJPOIJTHCF-KNKQGSTJSA-N 0 3 450.988 3.810 40 0 JHABHN COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000252514503 570082648 /nfs/dbraw/zinc/08/26/48/570082648.db2.gz CQYWBLJYLUSQRQ-WOIUINJBSA-N 0 3 466.987 3.511 40 0 JHABHN CN(Cc1cc(C(C)(C)C)ccc1OCc1ccccc1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O ZINC000257206358 570109869 /nfs/dbraw/zinc/10/98/69/570109869.db2.gz BDAHRKBGVGUCJQ-INNMJMHTSA-N 0 3 479.665 3.709 40 0 JHABHN CN(CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)c(F)c2)C[C@H]1NC(=O)OC(C)(C)C ZINC000257207285 570110163 /nfs/dbraw/zinc/11/01/63/570110163.db2.gz BHCBXDHTEWRUDZ-LUKWVAJMSA-N 0 3 462.537 3.913 40 0 JHABHN Cc1cc(C(=O)N2CCC3(C[C@H](Oc4ccccc4)CO3)CC2)nc(C2(C)CCN(C)CC2)n1 ZINC000257241887 570120627 /nfs/dbraw/zinc/12/06/27/570120627.db2.gz IABJUWVXIJKCFL-QFIPXVFZSA-N 0 3 464.610 3.611 40 0 JHABHN CN1CCC[C@@]1(Cc1ccccc1)C(=O)N1CCC(CC(=O)Nc2ccc3nccnc3c2)CC1 ZINC000257279694 570132585 /nfs/dbraw/zinc/13/25/85/570132585.db2.gz OHTRFNIKLQIFBQ-MUUNZHRXSA-N 0 3 471.605 3.904 40 0 JHABHN CN1CCC[C@]1(Cc1ccccc1)C(=O)N1CCC(CC(=O)Nc2ccc3nccnc3c2)CC1 ZINC000257279695 570132601 /nfs/dbraw/zinc/13/26/01/570132601.db2.gz OHTRFNIKLQIFBQ-NDEPHWFRSA-N 0 3 471.605 3.904 40 0 JHABHN O=C(NC1CCCC1)c1cnn2c1nccc2[C@@H]1CCCN1C(=O)c1ccc(CN2CCCC2)cc1 ZINC000257290420 570135753 /nfs/dbraw/zinc/13/57/53/570135753.db2.gz QCWTYAQCZSTCJS-DEOSSOPVSA-N 0 3 486.620 3.975 40 0 JHABHN CCn1cc(C(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)c(=O)c2cc3c(cc21)OCO3 ZINC000257360789 570153853 /nfs/dbraw/zinc/15/38/53/570153853.db2.gz HJDYTPQRSBDNJD-GYZFDLLFSA-N 0 3 475.589 3.785 40 0 JHABHN CN(C)CCNc1nc(NCc2cc(F)cc(F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328984503 570180567 /nfs/dbraw/zinc/18/05/67/570180567.db2.gz HNPOPLCQSIPJGF-UHFFFAOYSA-N 0 3 467.442 3.750 40 0 JHABHN CN(C)CCNc1nc(Nc2ccc(F)cc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329065955 570183630 /nfs/dbraw/zinc/18/36/30/570183630.db2.gz XVULWTHANTVHFF-UHFFFAOYSA-N 0 3 453.415 3.881 40 0 JHABHN CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C(C)=C2C(=O)OCC)cc1 ZINC000020798534 195226514 /nfs/dbraw/zinc/22/65/14/195226514.db2.gz WMBBFQIIMHZFTH-FQEVSTJZSA-N 0 3 450.491 3.692 40 0 JHABHN Cc1cc(C)cc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 ZINC000224821038 195461653 /nfs/dbraw/zinc/46/16/53/195461653.db2.gz PJFDFYUYIFCKGB-NRFANRHFSA-N 0 3 457.640 3.760 40 0 JHABHN COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)CC1C(=O)Nc1ccc(NC(C)=O)cc1 ZINC000019819102 522868971 /nfs/dbraw/zinc/86/89/71/522868971.db2.gz YBLGBBSSLMPFRJ-IBGZPJMESA-N 0 3 455.898 3.737 40 0 JHABHN COC(=O)c1ccccc1NC(=S)N(CCN(C)C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000000885328 553824479 /nfs/dbraw/zinc/82/44/79/553824479.db2.gz JSPYYZNVNJCBEO-UHFFFAOYSA-N 0 3 466.607 3.692 40 0 JHABHN Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000019941464 555560497 /nfs/dbraw/zinc/56/04/97/555560497.db2.gz MKPZGFUXMUVHQO-MHZLTWQESA-N 0 3 497.647 3.911 40 0 JHABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(C(=O)OC)cc3)[C@@H]2C1=O ZINC000013750267 555608880 /nfs/dbraw/zinc/60/88/80/555608880.db2.gz PHYDEOSRZXMINB-HJOGWXRNSA-N 0 3 472.497 3.923 40 0 JHABHN COc1ccc(Cn2nnnc2[C@H](c2ccc(OC)cc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000022929511 555981998 /nfs/dbraw/zinc/98/19/98/555981998.db2.gz HYPBGBFPDWGCDC-SANMLTNESA-N 0 3 476.625 3.778 40 0 JHABHN CC1=C[C@@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 ZINC000035442675 560079746 /nfs/dbraw/zinc/07/97/46/560079746.db2.gz NOJUGLUBBHKUNU-GNKBHMEESA-N 0 3 481.685 3.810 40 0 biogenic,in-vitro JHABHN CCOC(=O)[C@@]1(CN)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218238168 569883066 /nfs/dbraw/zinc/88/30/66/569883066.db2.gz BOWLFEHJDBTTOD-LNLFQRSKSA-N 0 3 472.788 3.550 40 0 JHABHN COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)o1 ZINC000223293223 569906421 /nfs/dbraw/zinc/90/64/21/569906421.db2.gz GVHHZYDEMXZMSH-FCHUYYIVSA-N 0 3 450.564 3.662 40 0 JHABHN CC1CCN(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)CC1 ZINC000224395861 569943148 /nfs/dbraw/zinc/94/31/48/569943148.db2.gz WBIYADNKDNURNQ-UHFFFAOYSA-N 0 3 499.677 3.902 40 0 JHABHN Cc1ccc(CN2CCC(C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1 ZINC000224402200 569943400 /nfs/dbraw/zinc/94/34/00/569943400.db2.gz OAHSAVBLLBYUTD-UHFFFAOYSA-N 0 3 499.677 3.577 40 0 JHABHN Cc1ccc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1C ZINC000224820966 569959153 /nfs/dbraw/zinc/95/91/53/569959153.db2.gz DGYPXNGELVAEDY-NRFANRHFSA-N 0 3 457.640 3.760 40 0 JHABHN COc1ccc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1Cl ZINC000224825208 569959344 /nfs/dbraw/zinc/95/93/44/569959344.db2.gz RBPCXWFCNXHUDN-SFHVURJKSA-N 0 3 494.057 3.805 40 0 JHABHN Cc1ccc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 ZINC000224841111 569959838 /nfs/dbraw/zinc/95/98/38/569959838.db2.gz GUQUJBFHQCBBIM-UHFFFAOYSA-N 0 3 457.640 3.844 40 0 JHABHN CCOc1ccc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 ZINC000224846933 569960212 /nfs/dbraw/zinc/96/02/12/569960212.db2.gz YARYGXORADYYKH-UHFFFAOYSA-N 0 3 487.666 3.934 40 0 JHABHN O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccccc1 ZINC000225498829 570000127 /nfs/dbraw/zinc/00/01/27/570000127.db2.gz MERDLFDNHWIZNT-ZEQRLZLVSA-N 0 3 454.559 3.879 40 0 JHABHN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000242548811 570053960 /nfs/dbraw/zinc/05/39/60/570053960.db2.gz LUIVTCSJUVULPM-KNKQGSTJSA-N 0 3 495.439 3.919 40 0 JHABHN CN(Cc1ccc(OCC(=O)N2CCCC2)cc1)C[C@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257246333 570122050 /nfs/dbraw/zinc/12/20/50/570122050.db2.gz ITPUAOMIKWBDSC-IBGZPJMESA-N 0 3 490.526 3.549 40 0 JHABHN CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)C2CCN(C)CC2)CC[C@@H]1Oc1ccccc1 ZINC000257255199 570124653 /nfs/dbraw/zinc/12/46/53/570124653.db2.gz KGNHBXIKAHQIRL-AHWVRZQESA-N 0 3 463.622 3.673 40 0 JHABHN CN(C)C(=O)c1cnn2c1nccc2[C@H]1CCCCN1C(=O)c1ccccc1CN1CCCCC1 ZINC000257274641 570131002 /nfs/dbraw/zinc/13/10/02/570131002.db2.gz NLYKORJAOWECKT-HSZRJFAPSA-N 0 3 474.609 3.784 40 0 JHABHN CC(=O)Nc1cc(NC(=O)CN2CCN(C)C[C@H](Cc3cncc4ccccc43)C2)ccc1C ZINC000257305148 570139900 /nfs/dbraw/zinc/13/99/00/570139900.db2.gz SOQOBISPMPATCU-NRFANRHFSA-N 0 3 459.594 3.546 40 0 JHABHN COc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1Cl ZINC000016363654 522453278 /nfs/dbraw/zinc/45/32/78/522453278.db2.gz NYSYQNWBEQRXIO-UHFFFAOYSA-N 0 3 454.383 3.986 40 0 JHABHN CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000022924953 555977043 /nfs/dbraw/zinc/97/70/43/555977043.db2.gz JLXKBSWKEPPCTM-XMMPIXPASA-N 0 3 493.656 3.708 40 0 JHABHN Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019220779 556334928 /nfs/dbraw/zinc/33/49/28/556334928.db2.gz QGHCWLWUMMJDSL-VWLOTQADSA-N 0 3 475.641 3.978 40 0 JHABHN COc1ccc(OC)c([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C3CCCCC3)CC2)c1 ZINC000019551230 556353676 /nfs/dbraw/zinc/35/36/76/556353676.db2.gz IXMKNOXPOPEECO-SANMLTNESA-N 0 3 476.625 3.778 40 0 JHABHN COc1ccc(CN(C)c2ccc3ccc(C(=O)N4CCN(c5ccncc5)CC4)cn32)cc1 ZINC000096146172 569736562 /nfs/dbraw/zinc/73/65/62/569736562.db2.gz GJYABCRGZOBODJ-UHFFFAOYSA-N 0 3 455.562 3.942 40 0 JHABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4OC)[C@@H]3C2=O)cc1 ZINC000101180132 569786242 /nfs/dbraw/zinc/78/62/42/569786242.db2.gz NRTFNFICVDMJJL-SDHOMARFSA-N 0 3 490.512 3.772 40 0 JHABHN CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218216790 569882993 /nfs/dbraw/zinc/88/29/93/569882993.db2.gz NYGLKNUWDMPYNP-LQWHRVPQSA-N 0 3 481.412 3.611 40 0 JHABHN CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218671113 569883521 /nfs/dbraw/zinc/88/35/21/569883521.db2.gz QKKZJRGUJBBEID-BBTUJRGHSA-N 0 3 454.951 3.641 40 0 JHABHN CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1cccc2ccccc21 ZINC000224815760 569958900 /nfs/dbraw/zinc/95/89/00/569958900.db2.gz HXJIFAPDUFKFIC-UHFFFAOYSA-N 0 3 465.619 3.908 40 0 JHABHN CCCn1c2ccc(S(=O)(=O)NCc3ccccc3CN3CCCCC3)cc2sc1=O ZINC000224854451 569960385 /nfs/dbraw/zinc/96/03/85/569960385.db2.gz HWMICHZCYPJXFW-UHFFFAOYSA-N 0 3 459.637 3.937 40 0 JHABHN CC(C)n1c2ccc(S(=O)(=O)[N-]c3ccc(OC4CC[NH+](C)CC4)cc3)cc2sc1=O ZINC000225717916 570017232 /nfs/dbraw/zinc/01/72/32/570017232.db2.gz ZBMVXFCHORNGJD-UHFFFAOYSA-N 0 3 461.609 3.918 40 0 JHABHN Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000242548035 570053846 /nfs/dbraw/zinc/05/38/46/570053846.db2.gz KZUVDLYIOIXBSS-WOIUINJBSA-N 0 3 450.988 3.810 40 0 JHABHN CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000252516169 570082780 /nfs/dbraw/zinc/08/27/80/570082780.db2.gz QKKZJRGUJBBEID-WAOWUJCRSA-N 0 3 454.951 3.641 40 0 JHABHN COCCN1CC[C@H](CNC(=O)C2(Cc3cccc(-c4cc(F)ccc4OC)c3)CCOCC2)C1 ZINC000257291321 570136021 /nfs/dbraw/zinc/13/60/21/570136021.db2.gz QGMARTCOIICXJX-JOCHJYFZSA-N 0 3 484.612 3.925 40 0 JHABHN CN(Cc1ccc(C(C)(C)C)cc1OCc1ccccc1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O ZINC000257300901 570138775 /nfs/dbraw/zinc/13/87/75/570138775.db2.gz RWDNMWJHVWUMLD-INNMJMHTSA-N 0 3 479.665 3.709 40 0 JHABHN O=C(c1cccc(OCCN2CCCC2)c1)N1[C@H](c2ccc(F)cc2)C[C@H]2NC(=O)CCC[C@@H]21 ZINC000257314366 570142816 /nfs/dbraw/zinc/14/28/16/570142816.db2.gz UWQRFFBYUSNAGG-DSITVLBTSA-N 0 3 465.569 3.925 40 0 JHABHN Cc1ccc(C)c(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 ZINC000260892695 570162039 /nfs/dbraw/zinc/16/20/39/570162039.db2.gz DGQQEMZNIQXRQF-OAQYLSRUSA-N 0 3 457.640 3.760 40 0 JHABHN COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCN(C)C)n2)c(OC)c1 ZINC000329047060 570182888 /nfs/dbraw/zinc/18/28/88/570182888.db2.gz UEJGKAULKAKRJG-UHFFFAOYSA-N 0 3 477.487 3.620 40 0 JHABHN CN(C)CCNc1nc(Nc2ccc(I)cc2Cl)cc(-c2ccccc2)n1 ZINC000329065839 570183614 /nfs/dbraw/zinc/18/36/14/570183614.db2.gz XVHLIXNFWCNNCA-UHFFFAOYSA-N 0 3 493.780 3.963 40 0 JHABHN COc1cc2cc(CN(CCN(C)C)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC ZINC000000896103 553832573 /nfs/dbraw/zinc/83/25/73/553832573.db2.gz YIPSHIPVKDWMIQ-UHFFFAOYSA-N 0 3 454.596 3.614 40 0 JHABHN CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000020080226 555629051 /nfs/dbraw/zinc/62/90/51/555629051.db2.gz SLAISXYDMPKPKA-XMMPIXPASA-N 0 3 493.656 3.708 40 0 JHABHN Cc1ccc(NC2=N[C@H](c3ccccc3)N3C(=O)C(CC(=O)Nc4ccccc4)N=C3N2)cc1 ZINC000020555885 555808116 /nfs/dbraw/zinc/80/81/16/555808116.db2.gz WIWAMQMEVOWLKG-GGAORHGYSA-N 0 3 452.518 3.661 40 0 JHABHN Cc1ccc(NC2=N[C@@H](c3ccccc3)N3C(=O)C(CC(=O)Nc4ccccc4)N=C3N2)cc1 ZINC000020555888 555808192 /nfs/dbraw/zinc/80/81/92/555808192.db2.gz WIWAMQMEVOWLKG-JTHBVZDNSA-N 0 3 452.518 3.661 40 0 JHABHN COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C3CCCC3)CC2)c(OC)c1 ZINC000022929370 555981586 /nfs/dbraw/zinc/98/15/86/555981586.db2.gz LQLSKDYTQKXCBX-VWLOTQADSA-N 0 3 480.588 3.527 40 0 JHABHN Clc1ccccc1[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(C2CCCC2)CC1 ZINC000022929716 555982491 /nfs/dbraw/zinc/98/24/91/555982491.db2.gz CNIPKNYEZBYVPD-XMMPIXPASA-N 0 3 481.000 3.753 40 0 JHABHN COc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)c(OC)c1 ZINC000022929937 555982765 /nfs/dbraw/zinc/98/27/65/555982765.db2.gz YFMPISZPQVUIGY-AREMUKBSSA-N 0 3 476.625 3.583 40 0 JHABHN O=C(NCCN1CCCCCC1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 ZINC000026110819 556242934 /nfs/dbraw/zinc/24/29/34/556242934.db2.gz YYFSJBMFDAIZCF-KRWDZBQOSA-N 0 3 476.470 3.527 40 0 JHABHN O=C1c2cc(Br)cc(Br)c2OCC1(CN1CCCC1)CN1CCCC1 ZINC000028630365 556337835 /nfs/dbraw/zinc/33/78/35/556337835.db2.gz LCUGUZZATMBQCK-UHFFFAOYSA-N 0 3 472.221 3.965 40 0 JHABHN COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1Br ZINC000030503425 556365816 /nfs/dbraw/zinc/36/58/16/556365816.db2.gz YAQFATQNWUOMGB-UHFFFAOYSA-N 0 3 453.402 3.922 40 0 JHABHN COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)NCc3ccccc3)n(C)n2)cc1OC ZINC000008635538 560106998 /nfs/dbraw/zinc/10/69/98/560106998.db2.gz UYJGARGYVQOGEG-WWNPGLIZSA-N 0 3 489.620 3.782 40 0 biogenic,in-vitro JHABHN Cc1cc(=O)c(C(=O)N[C@@H](C)CN2C[C@H](C)C[C@@H](C)C2)nn1-c1ccccc1C(F)(F)F ZINC000106863938 569855843 /nfs/dbraw/zinc/85/58/43/569855843.db2.gz FSLPRWVLGXBJGR-OAGGEKHMSA-N 0 3 450.505 3.656 40 0 JHABHN CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000224832889 569959604 /nfs/dbraw/zinc/95/96/04/569959604.db2.gz YQPKJFPTCZQNMJ-QHCPKHFHSA-N 0 3 461.603 3.673 40 0 JHABHN Cc1ccccc1N(CCCC(=O)Nc1ccc(OC2CCN(C)CC2)cc1)S(C)(=O)=O ZINC000225426081 569996287 /nfs/dbraw/zinc/99/62/87/569996287.db2.gz JZLKPQMLBGOQPP-UHFFFAOYSA-N 0 3 459.612 3.653 40 0 JHABHN C[C@]1(O)CN(C(=O)c2ccc(OCCN3CCCC3)cc2)CC[C@@H]1Oc1cccc(Cl)c1 ZINC000257217898 570113471 /nfs/dbraw/zinc/11/34/71/570113471.db2.gz DBBAMRGQLRCXIW-ZCYQVOJMSA-N 0 3 458.986 3.859 40 0 JHABHN CN1CCC(Cc2ccccc2)(C(=O)N2CC[C@]3(C2)CN(c2cccc(F)c2)C(=O)O3)CC1 ZINC000257225605 570115909 /nfs/dbraw/zinc/11/59/09/570115909.db2.gz FGZCEIHHLBOLEA-SANMLTNESA-N 0 3 451.542 3.708 40 0 JHABHN CCOc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 ZINC000260899909 570162696 /nfs/dbraw/zinc/16/26/96/570162696.db2.gz QRVJHMXNBWCPGE-HXUWFJFHSA-N 0 3 473.639 3.542 40 0 JHABHN COc1cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCN(C)C)n2)cc(OC)c1 ZINC000328994382 570180974 /nfs/dbraw/zinc/18/09/74/570180974.db2.gz JCXVBXQLAPAUPY-UHFFFAOYSA-N 0 3 477.487 3.620 40 0 JHABHN