smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CSc1nc2ccccc2c2nc(CCN3CCCCC3)nn21)NCc1ccccc1 ZINC000002968880 194186652 /nfs/dbraw/zinc/18/66/52/194186652.db2.gz AHBXXLCWMRHTOD-UHFFFAOYSA-N 0 3 460.607 3.714 50 0 JHAAHN OCC(CO)(CO)NC[C@@H](O)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 ZINC000003628223 194343331 /nfs/dbraw/zinc/34/33/31/194343331.db2.gz HPMBBGJAHXMHII-RUZDIDTESA-N 0 3 496.607 3.795 50 0 JHAAHN CN(CCNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1)Cc1ccccc1 ZINC000003670376 194357946 /nfs/dbraw/zinc/35/79/46/194357946.db2.gz HMDKSKAQMIIZSM-VWLOTQADSA-N 0 3 464.953 3.785 50 0 JHAAHN CCN1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)NC4CC4)c(Cl)cc3Cl)cc2)CC1 ZINC000009910223 195021194 /nfs/dbraw/zinc/02/11/94/195021194.db2.gz VDPGSPAVEBDJDG-UHFFFAOYSA-N 0 3 497.448 3.828 50 0 JHAAHN COc1ccc(-c2cc3ncn(CC(=O)N[C@H]4CCN(Cc5ccccc5)C4)c(=O)c3s2)cc1 ZINC000012766177 195113928 /nfs/dbraw/zinc/11/39/28/195113928.db2.gz VKPQIOBPTDZUHD-FQEVSTJZSA-N 0 3 474.586 3.524 50 0 JHAAHN CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(C(C)C)cc2)C(C)C)CC1 ZINC000012873327 195164661 /nfs/dbraw/zinc/16/46/61/195164661.db2.gz DJMWWTLJPAMPTC-GOTSBHOMSA-N 0 3 458.647 3.501 50 0 biogenic JHAAHN CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000012905935 195179663 /nfs/dbraw/zinc/17/96/63/195179663.db2.gz UHSYHNDWGPBXAP-JOCHJYFZSA-N 0 3 460.043 3.972 50 0 JHAAHN O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)NC[C@@H]1CCCN(c2ncccn2)C1 ZINC000020908643 195245554 /nfs/dbraw/zinc/24/55/54/195245554.db2.gz POPZLTKPBAXHCT-NVQXNPDNSA-N 0 3 471.605 3.835 50 0 JHAAHN Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1[C@H](C)C(=O)NCCCN1CCc2ccccc2C1 ZINC000020866729 195234482 /nfs/dbraw/zinc/23/44/82/195234482.db2.gz ZMPUPSZIPKKOPR-JOCHJYFZSA-N 0 3 483.616 3.930 50 0 JHAAHN Cc1nn2c(ncc(C(=O)NCCCN3CCN(Cc4ccccc4)CC3)c2C)c1-c1ccccc1 ZINC000021914897 195331762 /nfs/dbraw/zinc/33/17/62/195331762.db2.gz SUGAIAMZTZZIBL-UHFFFAOYSA-N 0 3 482.632 3.951 50 0 JHAAHN CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCCN(CCCc3ccccc3)CC2)ccc1C ZINC000058246379 195374951 /nfs/dbraw/zinc/37/49/51/195374951.db2.gz BXDGNPYCCCMYDJ-UHFFFAOYSA-N 0 3 471.667 3.806 50 0 JHAAHN CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH2+]CC3)c(C(=O)NCc3ccccc3)c2)cc1 ZINC000033121148 519838695 /nfs/dbraw/zinc/83/86/95/519838695.db2.gz SHCYIEYPDBPWLV-UHFFFAOYSA-N 0 3 492.645 3.950 50 0 JHAAHN CC1(C)CC([N-]S(=O)(=O)c2cc(Br)ccc2Br)CC(C)(C)[NH2+]1 ZINC000008861628 520287966 /nfs/dbraw/zinc/28/79/66/520287966.db2.gz HXZJJAPZTBCFOV-UHFFFAOYSA-N 0 3 454.228 3.799 50 0 JHAAHN CCN(CC)CCN1C(=O)c2ccc(-c3ccco3)n2C[C@]1(C)C(=O)NC1CCC(C)CC1 ZINC000021863572 520663903 /nfs/dbraw/zinc/66/39/03/520663903.db2.gz HWRJNGOJIZFMCF-XYVRPBRGSA-N 0 3 454.615 3.999 50 0 JHAAHN CCOc1cc(CN2CCC(C(=O)N(C)CCc3ccc(OC)c(OC)c3)CC2)ccc1O ZINC000012349897 520697487 /nfs/dbraw/zinc/69/74/87/520697487.db2.gz JLRNSGDLNVRIET-UHFFFAOYSA-N 0 3 456.583 3.721 50 0 JHAAHN CCOc1ccc(C2N=NC(=S)N2CC(=O)NC[C@@H](c2ccccc2)N(CC)CC)cc1 ZINC000022752407 520823989 /nfs/dbraw/zinc/82/39/89/520823989.db2.gz NBYNQCOKFDBLEH-NRFANRHFSA-N 0 3 453.612 3.832 50 0 JHAAHN CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccc(Cl)cc4N4CCN(C)C[C@@H]43)C2=O)cc1 ZINC000033429031 521489255 /nfs/dbraw/zinc/48/92/55/521489255.db2.gz HWFWCNVCYGXCFB-RCZVLFRGSA-N 0 3 466.969 3.602 50 0 JHAAHN COC(=O)c1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)cc1 ZINC000014732958 522005868 /nfs/dbraw/zinc/00/58/68/522005868.db2.gz RUJLGFZYQWWDAI-UHFFFAOYSA-N 0 3 498.583 3.867 50 0 JHAAHN CN(CCc1noc(-c2ccc(C(=O)NCCN3CCCCCC3)cc2)n1)C(=O)c1ccc(F)cc1 ZINC000033114375 522996909 /nfs/dbraw/zinc/99/69/09/522996909.db2.gz UILBCVBULQOLNQ-UHFFFAOYSA-N 0 3 493.583 3.796 50 0 JHAAHN COc1ccc(-c2noc3ncnc(N4CCC(C(=O)NCCN5CCCCCC5)CC4)c32)cc1 ZINC000033084943 523304089 /nfs/dbraw/zinc/30/40/89/523304089.db2.gz NDJFPXHZVFOKMR-UHFFFAOYSA-N 0 3 478.597 3.502 50 0 JHAAHN COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(C/C=C/c1ccccc1OC)CC2 ZINC000014747852 523802239 /nfs/dbraw/zinc/80/22/39/523802239.db2.gz MHQDLFPBNXNUFX-JXMROGBWSA-N 0 3 493.604 3.662 50 0 JHAAHN COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(Cc3cc(C)cc(C)c3)CC2)C1=O ZINC000014957065 523805970 /nfs/dbraw/zinc/80/59/70/523805970.db2.gz CCWKWPVAFDPZHT-MUUNZHRXSA-N 0 3 479.621 3.704 50 0 JHAAHN CCc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccc(OC)cc2)C(=O)N3CCCOC)o1 ZINC000014741377 523925268 /nfs/dbraw/zinc/92/52/68/523925268.db2.gz TYGFHQAWBSIIDL-UHFFFAOYSA-N 0 3 469.582 3.686 50 0 JHAAHN COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CCN(Cc2ccc(NC(C)=O)cc2)CC3)cc1 ZINC000014749820 523945032 /nfs/dbraw/zinc/94/50/32/523945032.db2.gz XXPIOPPOAOPJPI-UHFFFAOYSA-N 0 3 492.620 3.904 50 0 JHAAHN CN(C)C(C)(C)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ncn(C)c1Cl ZINC000048275862 524032461 /nfs/dbraw/zinc/03/24/61/524032461.db2.gz SFQONHRRHYWNHT-UHFFFAOYSA-N 0 3 453.823 3.911 50 0 JHAAHN C[C@@H]1CCCCN1CCN1C(=O)c2ccc(-c3ccco3)n2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021864180 524109184 /nfs/dbraw/zinc/10/91/84/524109184.db2.gz WAHZMLAZTCIQKN-BCHFMIIMSA-N 0 3 452.599 3.896 50 0 JHAAHN COc1ccccc1/C=C/CN1CCc2nnc([C@H](C)NC(=O)CCc3ccccc3)n2CC1 ZINC000012245071 524318822 /nfs/dbraw/zinc/31/88/22/524318822.db2.gz XXEWGWZQXQRBLC-HSRJRILOSA-N 0 3 459.594 3.668 50 0 JHAAHN COc1ccccc1CCn1c(C)cc(=O)c(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c1C ZINC000014997879 524424956 /nfs/dbraw/zinc/42/49/56/524424956.db2.gz BGQJYWFYVJFBOC-XZOQPEGZSA-N 0 3 451.611 3.711 50 0 JHAAHN C[C@H]1CCCCN1CCNC(=O)c1ccc(NC(=O)c2nnc(COc3ccccc3)s2)cc1 ZINC000033027997 526249994 /nfs/dbraw/zinc/24/99/94/526249994.db2.gz HOEYGRIILFBKDS-SFHVURJKSA-N 0 3 479.606 3.974 50 0 JHAAHN O=C(COc1ccccc1)NCCc1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000012455413 526983875 /nfs/dbraw/zinc/98/38/75/526983875.db2.gz LVQKHPZIZRWQTP-UHFFFAOYSA-N 0 3 493.611 3.645 50 0 JHAAHN CN(CCO)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000000626509 553714716 /nfs/dbraw/zinc/71/47/16/553714716.db2.gz YCGMSOVSEWLDIR-AWEZNQCLSA-N 0 3 456.178 3.605 50 0 JHAAHN CC1CCN([C@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2cccs2)CC1 ZINC000008749258 554651823 /nfs/dbraw/zinc/65/18/23/554651823.db2.gz GLZSPKHPLSOHKK-SIKLNZKXSA-N 0 3 493.670 3.877 50 0 JHAAHN COc1cc(OC)cc(C(=O)Nc2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cs2)c1 ZINC000008873914 554770711 /nfs/dbraw/zinc/77/07/11/554770711.db2.gz OCROKWHFSOGOPU-UHFFFAOYSA-N 0 3 480.590 3.807 50 0 JHAAHN Cc1ccc(-c2cn3nc(N4CCC(C(=O)NCCN5CCCCC5)CC4)sc3n2)cc1 ZINC000008911640 554800863 /nfs/dbraw/zinc/80/08/63/554800863.db2.gz SEXNZKVYHKTADO-UHFFFAOYSA-N 0 3 452.628 3.585 50 0 JHAAHN CCOc1ccc(N2C(=O)C3[C@H](C2=O)[C@@H](c2ccccc2F)NN3C(=O)c2ccc(C)cc2)cc1 ZINC000008983859 554847967 /nfs/dbraw/zinc/84/79/67/554847967.db2.gz RKWWFHVUYIASKT-SMIHKQSGSA-N 0 3 473.504 3.793 50 0 JHAAHN CCCn1c2ccccc2c2cnn(CC(=O)NCCN(Cc3ccco3)[C@H](C)CC)c(=O)c21 ZINC000009153447 554943169 /nfs/dbraw/zinc/94/31/69/554943169.db2.gz JPOHYKVEYDKACW-LJQANCHMSA-N 0 3 463.582 3.771 50 0 JHAAHN CCCNCC(=O)Nc1sc2c(c1C(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)CCCC2 ZINC000009282841 555052971 /nfs/dbraw/zinc/05/29/71/555052971.db2.gz HQIXUHMFKOWEDE-UHFFFAOYSA-N 0 3 481.622 3.615 50 0 JHAAHN CC(=O)[C@@H]1C(C(=O)c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000009309813 555085345 /nfs/dbraw/zinc/08/53/45/555085345.db2.gz MNWPLQCHKQSOJI-JPYYHWIRSA-N 0 3 453.473 3.783 50 0 JHAAHN COc1cccc(OC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)c1 ZINC000009404900 555163648 /nfs/dbraw/zinc/16/36/48/555163648.db2.gz UXEFRWPQRRAVAY-OAQYLSRUSA-N 0 3 474.557 3.596 50 0 JHAAHN C[C@@]12C[C@@H](c3cc(Br)ccc3O1)C(S(=O)(=O)c1ccc(Cl)cc1)C(=O)N2 ZINC000009407619 555169226 /nfs/dbraw/zinc/16/92/26/555169226.db2.gz JNYXMABZVFBYJR-ZVZYQTTQSA-N 0 3 456.745 3.657 50 0 JHAAHN COc1ccc([C@@H]2NN(C(=O)c3ccc(C)cc3)C3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)c(OC)c1 ZINC000009673439 555397215 /nfs/dbraw/zinc/39/72/15/555397215.db2.gz KUULVWUZGQGPQX-SDHOMARFSA-N 0 3 485.540 3.581 50 0 JHAAHN O=C(CC1C(=O)N(Cc2ccc3c(c2)OCO3)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2 ZINC000019962034 555573069 /nfs/dbraw/zinc/57/30/69/555573069.db2.gz OJZBLUCRMALEKI-FQEVSTJZSA-N 0 3 498.495 3.653 50 0 JHAAHN COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCN2CCN(C)CC2)cc1 ZINC000020057725 555620642 /nfs/dbraw/zinc/62/06/42/555620642.db2.gz MRRNOWBMZDVAJA-QHCPKHFHSA-N 0 3 485.426 3.773 50 0 JHAAHN O=C(CSc1nnc(N2CCCCC2)n1Cc1ccco1)NC1CCN(Cc2ccccc2)CC1 ZINC000011484663 555783943 /nfs/dbraw/zinc/78/39/43/555783943.db2.gz MSRNHVLXJQFZPJ-UHFFFAOYSA-N 0 3 494.665 3.783 50 0 JHAAHN O=C(CCN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc(N2CCCC2=O)cc1 ZINC000014329214 555794726 /nfs/dbraw/zinc/79/47/26/555794726.db2.gz PNJXUDLWLSFDRD-UHFFFAOYSA-N 0 3 477.561 3.508 50 0 JHAAHN COc1ccc(-c2noc(CSCC(=O)NCCCN(C)Cc3ccccc3)n2)cc1OC ZINC000020557121 555808927 /nfs/dbraw/zinc/80/89/27/555808927.db2.gz OPUFYPLYNROCKW-UHFFFAOYSA-N 0 3 470.595 3.625 50 0 JHAAHN COC(=O)CC[C@H]1CN(Cc2ccc(F)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000011783737 555814869 /nfs/dbraw/zinc/81/48/69/555814869.db2.gz MIDJTJURYYWYSQ-XUZZJYLKSA-N 0 3 457.565 3.931 50 0 JHAAHN CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCc4cccc(F)c4F)CC3)cc2)CC1 ZINC000011785590 555817982 /nfs/dbraw/zinc/81/79/82/555817982.db2.gz HGMDOAQQVWDUAO-UHFFFAOYSA-N 0 3 486.563 3.638 50 0 JHAAHN COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1ccc(OC)c(OC)c1)CC2 ZINC000014531463 555818664 /nfs/dbraw/zinc/81/86/64/555818664.db2.gz YGHBXFDGRXFNJA-UHFFFAOYSA-N 0 3 481.593 3.539 50 0 JHAAHN O=C(C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N1CCN(C2CCCC2)CC1 ZINC000020599565 555841338 /nfs/dbraw/zinc/84/13/38/555841338.db2.gz NVAVGJUKKVYOFA-PMERELPUSA-N 0 3 485.628 3.990 50 0 JHAAHN CCC1(CC)C[C@H]1C(=O)N1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1 ZINC000011873979 555847922 /nfs/dbraw/zinc/84/79/22/555847922.db2.gz FXMJYQYHIIROEM-IBGZPJMESA-N 0 3 450.023 3.828 50 0 JHAAHN CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OC)c(O)c2)CCO3)C1 ZINC000011969026 555872925 /nfs/dbraw/zinc/87/29/25/555872925.db2.gz XUKFWSXXEMQEQW-QHCPKHFHSA-N 0 3 481.637 3.876 50 0 JHAAHN CN(C)S(=O)(=O)Nc1ccc(N2CCC(NCc3csc(-c4cccs4)n3)CC2)cc1 ZINC000011997552 555879446 /nfs/dbraw/zinc/87/94/46/555879446.db2.gz WYXNIMVRSFFBGY-UHFFFAOYSA-N 0 3 477.681 3.849 50 0 JHAAHN Cn1nccc1C(=O)NC[C@H]1CCC2(CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)O1 ZINC000012036299 555889418 /nfs/dbraw/zinc/88/94/18/555889418.db2.gz NNNRRMFISQPHNA-RUZDIDTESA-N 0 3 474.605 3.943 50 0 JHAAHN COc1cc(C(=O)N(CCN(C)C)Cc2cc3cccc(C)c3nc2N(C)C)cc(OC)c1OC ZINC000012038423 555891322 /nfs/dbraw/zinc/89/13/22/555891322.db2.gz CZZFNZPVGMFJCF-UHFFFAOYSA-N 0 3 480.609 3.839 50 0 JHAAHN CCc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)cc(C)n1CCN1CCCCC1 ZINC000012149257 555921395 /nfs/dbraw/zinc/92/13/95/555921395.db2.gz YWLJMTGHUALRBO-UHFFFAOYSA-N 0 3 464.654 3.599 50 0 JHAAHN Cc1cc(C)cc(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)c1 ZINC000012191088 555938213 /nfs/dbraw/zinc/93/82/13/555938213.db2.gz MJSPMGTUHRFRKQ-LJAQVGFWSA-N 0 3 490.648 3.641 50 0 JHAAHN C/C(=C\c1ccccc1)CN1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000012342822 555955571 /nfs/dbraw/zinc/95/55/71/555955571.db2.gz YQBOZKPAGIVSAR-OQKWZONESA-N 0 3 461.606 3.875 50 0 JHAAHN CCN1CCN(Cc2ccc(NC(=O)CN3C(=O)CCc4cc(Br)ccc43)cc2)CC1 ZINC000022937935 555991050 /nfs/dbraw/zinc/99/10/50/555991050.db2.gz MPOVTELYSCWKSZ-UHFFFAOYSA-N 0 3 485.426 3.505 50 0 JHAAHN CN(C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1ccccc1 ZINC000012923735 556142228 /nfs/dbraw/zinc/14/22/28/556142228.db2.gz PFDBIFYXKVZHJM-QFIPXVFZSA-N 0 3 472.010 3.851 50 0 JHAAHN O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1)OCc1ccccc1 ZINC000025052488 556175159 /nfs/dbraw/zinc/17/51/59/556175159.db2.gz JNJDQGFTIYNYPM-CLJLJLNGSA-N 0 3 457.574 3.915 50 0 JHAAHN CN1CCC2(CC1)C[C@H](NS(=O)(=O)c1ccc(Br)s1)c1ccccc1O2 ZINC000013112557 556314191 /nfs/dbraw/zinc/31/41/91/556314191.db2.gz GYMOXNGPWHZETH-AWEZNQCLSA-N 0 3 457.415 3.777 50 0 JHAAHN COc1ccc([C@]2(CC(=O)N3CCN(C4CCCCC4)CC3)CC(=O)N(CCC(C)C)C2=O)cc1 ZINC000019745185 556365901 /nfs/dbraw/zinc/36/59/01/556365901.db2.gz UREXXIYVSRCHNK-NDEPHWFRSA-N 0 3 483.653 3.605 50 0 JHAAHN COCCNC(=O)[C@@H]1C[C@H](NCc2cccc(Oc3ccccc3)c2)CN1C1Cc2ccccc2C1 ZINC000032576326 556445568 /nfs/dbraw/zinc/44/55/68/556445568.db2.gz UWHDXBFQWGGZDH-SVEHJYQDSA-N 0 3 485.628 3.941 50 0 JHAAHN CC[NH+]1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)[N-]c4ccccc4F)c[nH]3)c(C)c2)CC1 ZINC000032932529 556547431 /nfs/dbraw/zinc/54/74/31/556547431.db2.gz LDTPHNJRFBVDDS-UHFFFAOYSA-N 0 3 485.585 3.657 50 0 JHAAHN COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC ZINC000008601353 562945694 /nfs/dbraw/zinc/94/56/94/562945694.db2.gz KIGLQGYAVBZEDA-NRFANRHFSA-N 0 3 456.926 3.961 50 0 JHAAHN OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cccc4nccnc24)CCO3)CC1 ZINC000055035752 563205944 /nfs/dbraw/zinc/20/59/44/563205944.db2.gz QWQNFZDTLICJPG-UHFFFAOYSA-N 0 3 481.600 3.903 50 0 JHAAHN CCN(CC)CCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3)C2=O)cc1 ZINC000008714580 569596253 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/nfs/dbraw/zinc/79/33/24/569793324.db2.gz IXBCPQCWUHDRPG-UHFFFAOYSA-N 0 3 462.638 3.571 50 0 JHAAHN CN(C)CCN(C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCO1)C(=O)c1ccc(F)cc1 ZINC000037610086 569799207 /nfs/dbraw/zinc/79/92/07/569799207.db2.gz RHHDRYGGNSWLFE-LJQANCHMSA-N 0 3 482.383 3.678 50 0 JHAAHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4)[C@@H]3C2=O)cc1 ZINC000101880060 569807031 /nfs/dbraw/zinc/80/70/31/569807031.db2.gz BVKWTDPJMPEXCZ-KMDXXIMOSA-N 0 3 472.497 3.923 50 0 JHAAHN CCN(CC)CCN(C(=O)Cn1cnc2ccccc2c1=O)c1cccc(Br)c1 ZINC000040157909 569821899 /nfs/dbraw/zinc/82/18/99/569821899.db2.gz KGWQGWMDYXQBFO-UHFFFAOYSA-N 0 3 457.372 3.534 50 0 JHAAHN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CCN(C)CC3)N2[C@@H]1c1ccc(Cl)cc1 ZINC000102941092 569829618 /nfs/dbraw/zinc/82/96/18/569829618.db2.gz VLUAXYPFLAUCGL-OAQYLSRUSA-N 0 3 475.014 3.688 50 0 JHAAHN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCCC3)N2[C@H]1c1ccc(C)cc1 ZINC000102941109 569829641 /nfs/dbraw/zinc/82/96/41/569829641.db2.gz 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50 0 JHAAHN COCC(=O)N(C[C@@H]1CN(Cc2cc(OC)cc(OC)c2)C[C@H]1c1cccc(F)c1)C(C)C ZINC000245329645 570066327 /nfs/dbraw/zinc/06/63/27/570066327.db2.gz UQUTVXUXMKAFKL-OFVILXPXSA-N 0 3 458.574 3.942 50 0 JHAAHN COc1cc2c(cc1OC)CN(Cc1cc(=O)c(O)c(CN3CC[C@H](c4ccccc4)C3)n1C)CC2 ZINC000253413632 570098342 /nfs/dbraw/zinc/09/83/42/570098342.db2.gz VGOSIXVUZHATTJ-QFIPXVFZSA-N 0 3 489.616 3.656 50 0 biogenic JHAAHN O=C(CSc1nc2ccccc2c2nc(CCN3CCCCC3)nn21)NC1CCCCC1 ZINC000002968874 194186506 /nfs/dbraw/zinc/18/65/06/194186506.db2.gz IIROVXQATGQIQZ-UHFFFAOYSA-N 0 3 452.628 3.847 50 0 JHAAHN CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3C)N2C1=O ZINC000004110618 194379430 /nfs/dbraw/zinc/37/94/30/194379430.db2.gz UXJFQCIWWJJBFG-FQEVSTJZSA-N 0 3 477.590 3.632 50 0 JHAAHN COc1cc(C(=O)NCc2ccccc2CN(C)C)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000009917255 195023105 /nfs/dbraw/zinc/02/31/05/195023105.db2.gz ITAKPWMIKDWZBP-UHFFFAOYSA-N 0 3 465.525 3.843 50 0 JHAAHN CC1CCN([C@@H](CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c2cccs2)CC1 ZINC000012850859 195154785 /nfs/dbraw/zinc/15/47/85/195154785.db2.gz AUTVMHXTSJDZCL-NRFANRHFSA-N 0 3 461.653 3.663 50 0 JHAAHN CCCCNC(=O)CC1N=C2c3ccccc3N=C(S[C@@H](CC)C(=O)NC3CCCCC3)N2C1=O ZINC000020643112 195194175 /nfs/dbraw/zinc/19/41/75/195194175.db2.gz BQUIQNJSIRATHZ-SFTDATJTSA-N 0 3 497.665 3.912 50 0 JHAAHN CCN(CC)CCN1C(=O)c2cc3ccc(OC)cc3n2C[C@]1(C)C(=O)NC1CCCCC1 ZINC000020902951 195242370 /nfs/dbraw/zinc/24/23/70/195242370.db2.gz VNOOGIMANVZHLP-AREMUKBSSA-N 0 3 454.615 3.655 50 0 JHAAHN COc1ccc(-c2noc(N3CCC[C@H](C(=O)NCCCN(C)Cc4ccccc4)C3)n2)cc1 ZINC000020924054 195248903 /nfs/dbraw/zinc/24/89/03/195248903.db2.gz INBWAFOYGOKPMI-QFIPXVFZSA-N 0 3 463.582 3.600 50 0 JHAAHN COc1ccc(-c2noc(N3CCC[C@@H](C(=O)NCCCN(C)Cc4ccccc4)C3)n2)cc1 ZINC000020924048 195248967 /nfs/dbraw/zinc/24/89/67/195248967.db2.gz INBWAFOYGOKPMI-JOCHJYFZSA-N 0 3 463.582 3.600 50 0 JHAAHN Cc1ccc(Cn2c(CN3CCC(C(=O)NCCN4CCOCC4)CC3)cc3ccccc32)cc1 ZINC000021116293 195278859 /nfs/dbraw/zinc/27/88/59/195278859.db2.gz IEIXIQAONOXCLD-UHFFFAOYSA-N 0 3 474.649 3.658 50 0 JHAAHN Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2C[C@@H]3CCCN3[C@]23C(=O)Nc2ccccc23)CC1 ZINC000057991838 195361039 /nfs/dbraw/zinc/36/10/39/195361039.db2.gz QJWNJKHSANGATK-ZVOVDXHFSA-N 0 3 464.997 3.629 50 0 biogenic JHAAHN CN(C)CCOc1ccc(CNC(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)cc1 ZINC000058167165 195370315 /nfs/dbraw/zinc/37/03/15/195370315.db2.gz FUJNCUNNUBVKNH-UHFFFAOYSA-N 0 3 453.562 3.930 50 0 JHAAHN CCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000058215785 195373717 /nfs/dbraw/zinc/37/37/17/195373717.db2.gz LICQDIJPIGBMMT-AREMUKBSSA-N 0 3 450.627 3.838 50 0 JHAAHN CCCOc1ccc(N2C(=O)C[C@H](NCCCN3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 ZINC000096299569 130053226 /nfs/dbraw/zinc/05/32/26/130053226.db2.gz YRSDDZJPNXJACF-DEOSSOPVSA-N 0 3 485.028 3.563 50 0 JHAAHN COCCCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@H]12 ZINC000096457228 130085984 /nfs/dbraw/zinc/08/59/84/130085984.db2.gz SOZJCASWIUHEIB-LADGPHEKSA-N 0 3 491.554 3.600 50 0 JHAAHN CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCC(C)CC3)c2)cc1 ZINC000033121146 519838838 /nfs/dbraw/zinc/83/88/38/519838838.db2.gz KGMCNJMCMRZRHR-UHFFFAOYSA-N 0 3 484.666 3.893 50 0 JHAAHN CCCN1CCN(CCNC(=O)c2ccc(Nc3cc(-c4cccc(F)c4)ncn3)cc2)CC1 ZINC000033261309 519858237 /nfs/dbraw/zinc/85/82/37/519858237.db2.gz NNPKBGFWIFNOMJ-UHFFFAOYSA-N 0 3 462.573 3.784 50 0 JHAAHN CCCCN(CC)C(=O)c1cc([N-]S(=O)(=O)c2ccc(C)cc2C)ccc1N1CC[NH2+]CC1 ZINC000033121129 520470210 /nfs/dbraw/zinc/47/02/10/520470210.db2.gz RNBSICVKHYYPBD-UHFFFAOYSA-N 0 3 472.655 3.776 50 0 JHAAHN CCCCN(CCNC(=O)c1sc2ncnc(N3CCN(C)CC3)c2c1C)Cc1cccs1 ZINC000033048310 520508903 /nfs/dbraw/zinc/50/89/03/520508903.db2.gz PFQDKASACRZVAW-UHFFFAOYSA-N 0 3 486.711 3.845 50 0 JHAAHN COc1cc(-c2noc(CCN(Cc3ccccc3)C[C@H](O)COCC(C)C)n2)cc(OC)c1OC ZINC000036154787 521915100 /nfs/dbraw/zinc/91/51/00/521915100.db2.gz ROQSLYWCJMHOKK-QFIPXVFZSA-N 0 3 499.608 3.841 50 0 JHAAHN COC[C@@H](O)CN(CCC(C)C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036309854 522399196 /nfs/dbraw/zinc/39/91/96/522399196.db2.gz MAMCSUYSOXGHHV-REWPJTCUSA-N 0 3 478.630 3.747 50 0 JHAAHN COCCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cccc4cccnc43)CC2)C1=O ZINC000014741406 523802222 /nfs/dbraw/zinc/80/22/22/523802222.db2.gz QHAWSELGNPJRET-UHFFFAOYSA-N 0 3 472.589 3.723 50 0 JHAAHN COc1ccc(CN2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)c(C)c1C ZINC000014881765 524039448 /nfs/dbraw/zinc/03/94/48/524039448.db2.gz URIUKDCLGFGAQS-HSZRJFAPSA-N 0 3 451.571 3.682 50 0 JHAAHN COc1ccc(CN2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)N3CCCC3)C2)cc1OC ZINC000014747740 524041944 /nfs/dbraw/zinc/04/19/44/524041944.db2.gz OQNNRTPXLDXQSI-RPWUZVMVSA-N 0 3 491.632 3.892 50 0 JHAAHN Cc1ccc(CNc2cc(C(=O)NC[C@@H]3CCCN(C)C3)cc(S(=O)(=O)NC(C)(C)C)c2)s1 ZINC000014752955 524611401 /nfs/dbraw/zinc/61/14/01/524611401.db2.gz FXJXHDDKYOYZMH-SFHVURJKSA-N 0 3 492.711 3.817 50 0 JHAAHN C[C@@H]1CN(C(=O)CCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc2O1 ZINC000020466035 524765603 /nfs/dbraw/zinc/76/56/03/524765603.db2.gz STFRTILQSUIZEX-OAQYLSRUSA-N 0 3 499.055 3.558 50 0 JHAAHN C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1cc3ccccc3s1)CC2 ZINC000014957214 524972743 /nfs/dbraw/zinc/97/27/43/524972743.db2.gz URZXAHOUMQALDF-SFHVURJKSA-N 0 3 461.591 3.807 50 0 JHAAHN COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC ZINC000016741922 525440242 /nfs/dbraw/zinc/44/02/42/525440242.db2.gz WNAMNGVPWSRYDU-QHCPKHFHSA-N 0 3 450.535 3.924 50 0 JHAAHN Cc1c(C(=O)NCC2CCN(Cc3ccc(F)cc3)CC2)sc2ncnc(N3CCN(C)CC3)c12 ZINC000033048311 525607496 /nfs/dbraw/zinc/60/74/96/525607496.db2.gz OBZBJXHEHNPMSZ-UHFFFAOYSA-N 0 3 496.656 3.533 50 0 JHAAHN Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(C5CCCCC5)CC4)ccn3n2)cc1C ZINC000067262264 525736479 /nfs/dbraw/zinc/73/64/79/525736479.db2.gz HBLDNLHEIOWYFW-UHFFFAOYSA-N 0 3 461.610 3.647 50 0 JHAAHN Cc1nnc(SCC(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)n1Cc1ccccc1 ZINC000014170604 526379887 /nfs/dbraw/zinc/37/98/87/526379887.db2.gz XBFCHXYOVMKARQ-JOCHJYFZSA-N 0 3 477.634 3.831 50 0 JHAAHN O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(C1Cc3ccccc3C1)CC2 ZINC000014732322 526765288 /nfs/dbraw/zinc/76/52/88/526765288.db2.gz PAPKBXUGBOEOPK-UHFFFAOYSA-N 0 3 477.612 3.976 50 0 JHAAHN Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H](NCc1cnc3ccccc3c1)C2 ZINC000014749471 527543132 /nfs/dbraw/zinc/54/31/32/527543132.db2.gz WNLHPINTRHNCFG-HSZRJFAPSA-N 0 3 451.574 3.814 50 0 JHAAHN O=C(NCC1CCN(Cc2ccccc2F)CC1)c1nnc(C(=O)Nc2ccccc2)s1 ZINC000033061282 527610586 /nfs/dbraw/zinc/61/05/86/527610586.db2.gz MJPRDVPNLHXKDZ-UHFFFAOYSA-N 0 3 453.543 3.572 50 0 JHAAHN COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1 ZINC000008437906 554588791 /nfs/dbraw/zinc/58/87/91/554588791.db2.gz SZWDKYLRWWCXMV-UHFFFAOYSA-N 0 3 482.379 3.581 50 0 JHAAHN CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC[C@H]3CCCN3CC)c2c1 ZINC000008814297 554696537 /nfs/dbraw/zinc/69/65/37/554696537.db2.gz 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/nfs/dbraw/zinc/63/84/59/555638459.db2.gz KDHFOQDIKSDQMN-XMMPIXPASA-N 0 3 496.652 3.609 50 0 JHAAHN Cc1cccc(N2CCN(CCCNC(=O)c3ccc4c(c3)nc3n(c4=O)CCCCC3)C[C@H]2C)c1 ZINC000020105299 555638682 /nfs/dbraw/zinc/63/86/82/555638682.db2.gz PTFUOMLHRCIIIB-JOCHJYFZSA-N 0 3 487.648 3.762 50 0 JHAAHN Cc1nc2ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N3CCN(C4CCCCC4)CC3)cc2s1 ZINC000020285460 555754446 /nfs/dbraw/zinc/75/44/46/555754446.db2.gz UFEYOEFWYZMWIY-QFIPXVFZSA-N 0 3 492.711 3.775 50 0 JHAAHN CCn1nc(C)c(CN2CCC3(C[C@@H]3C(=O)N3CCN(Cc4cccs4)CC3)CC2)c1C ZINC000011783819 555814925 /nfs/dbraw/zinc/81/49/25/555814925.db2.gz BXEKLLRUZNMLPM-HSZRJFAPSA-N 0 3 455.672 3.528 50 0 JHAAHN COc1ccc(CN2C[C@H](C(=O)N3CCCC3)C[C@H](COc3ccc(C)nc3)C2)cc1OC ZINC000014531290 555818745 /nfs/dbraw/zinc/81/87/45/555818745.db2.gz BIHXSVRAICUOMJ-FCHUYYIVSA-N 0 3 453.583 3.547 50 0 JHAAHN O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCc2ccc(F)cc2)CN(Cc2ccncc2)C1 ZINC000014532728 555820543 /nfs/dbraw/zinc/82/05/43/555820543.db2.gz 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50 0 JHAAHN Cc1cccc(CNC2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)n1 ZINC000011973488 555874897 /nfs/dbraw/zinc/87/48/97/555874897.db2.gz MKIUPGSXNQLASD-UHFFFAOYSA-N 0 3 458.562 3.807 50 0 JHAAHN Cc1cc(=O)c(C(=O)NCC[C@H]2CCCN2C)c(CCc2ccccc2)n1Cc1ccncc1 ZINC000012097358 555904866 /nfs/dbraw/zinc/90/48/66/555904866.db2.gz LUTZIFNFNPRNEH-XMMPIXPASA-N 0 3 458.606 3.599 50 0 JHAAHN CCn1cc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)c(=O)c2cc3c(cc21)OCO3 ZINC000012323004 555952758 /nfs/dbraw/zinc/95/27/58/555952758.db2.gz PKARDJOAYLQAEK-UHFFFAOYSA-N 0 3 461.562 3.782 50 0 JHAAHN O=C(NCCN1CCC(Cc2ccccc2)CC1)C1CCN(c2nc3cccnc3s2)CC1 ZINC000015770267 555988621 /nfs/dbraw/zinc/98/86/21/555988621.db2.gz JYNCBZWNFYXVGH-UHFFFAOYSA-N 0 3 463.651 3.979 50 0 JHAAHN O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1cnn(-c2cccc(F)c2)c1-n1cccc1 ZINC000022937303 555990290 /nfs/dbraw/zinc/99/02/90/555990290.db2.gz VWDIFXYYSDMFQR-UHFFFAOYSA-N 0 3 486.595 3.740 50 0 JHAAHN COC(=O)CC[C@H]1CN(Cc2cccc(F)c2)CC[C@H]1N1CCN(c2ccccc2OC)CC1 ZINC000023338547 556047737 /nfs/dbraw/zinc/04/77/37/556047737.db2.gz JDUPVUDBTHFAIH-LADGPHEKSA-N 0 3 469.601 3.800 50 0 JHAAHN CC(=O)[C@@H]1C(C(=O)c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N21 ZINC000016006881 556107497 /nfs/dbraw/zinc/10/74/97/556107497.db2.gz MNWPLQCHKQSOJI-ZOJNDGCKSA-N 0 3 453.473 3.783 50 0 JHAAHN Cc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)sc2nc3n(c(=O)c12)CCCCC3 ZINC000012932668 556148822 /nfs/dbraw/zinc/14/88/22/556148822.db2.gz OIHOSFMEYFVYEM-UHFFFAOYSA-N 0 3 450.608 3.887 50 0 JHAAHN CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@H]3C=C12 ZINC000019370033 556346576 /nfs/dbraw/zinc/34/65/76/556346576.db2.gz ZGWLOBCQHKCSSG-QTPICFERSA-N 0 3 450.579 3.767 50 0 biogenic JHAAHN COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@@H](C)N1CCN(C2CCCCC2)CC1 ZINC000019372485 556347370 /nfs/dbraw/zinc/34/73/70/556347370.db2.gz AYLOKHVPAXGQAA-OAHLLOKOSA-N 0 3 491.430 3.994 50 0 JHAAHN COCCNC(=O)[C@@H]1C[C@@H](NCc2cccc(OCc3ccccc3)c2)CN1C1Cc2ccccc2C1 ZINC000019745031 556365924 /nfs/dbraw/zinc/36/59/24/556365924.db2.gz CAXZXKNNJPSHQY-OFSOJUDTSA-N 0 3 499.655 3.728 50 0 JHAAHN COc1ccc(CN2C(=O)C(CC(=O)Nc3ccc4c(c3)OCCO4)n3c4ccccc4nc32)cc1 ZINC000019819392 556388196 /nfs/dbraw/zinc/38/81/96/556388196.db2.gz XCWRGLOYOYOMSY-QFIPXVFZSA-N 0 3 484.512 3.933 50 0 JHAAHN COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)N(C)C)cc1 ZINC000032960903 556577299 /nfs/dbraw/zinc/57/72/99/556577299.db2.gz RPDDBCOBMDUWPU-AREMUKBSSA-N 0 3 493.629 3.869 50 0 JHAAHN O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000057290024 569595676 /nfs/dbraw/zinc/59/56/76/569595676.db2.gz QHWPMHHNMNFSLD-UHFFFAOYSA-N 0 3 475.618 3.773 50 0 JHAAHN NC(=O)N[C@H](CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1 ZINC000057392199 569599666 /nfs/dbraw/zinc/59/96/66/569599666.db2.gz UJRBKEYLCGYVAZ-RUZDIDTESA-N 0 3 457.578 3.747 50 0 JHAAHN CCOC(=O)C1C(CN2CCC(Cc3ccccc3)CC2)=NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000057415602 569601083 /nfs/dbraw/zinc/60/10/83/569601083.db2.gz UUYMLEXBMUWXCA-XMMPIXPASA-N 0 3 451.542 3.952 50 0 JHAAHN Cc1nnc(C(=O)Nc2cccc(C(=O)NCCN3CCC(Cc4ccccc4)CC3)c2)s1 ZINC000033022650 569619455 /nfs/dbraw/zinc/61/94/55/569619455.db2.gz XSIXGTWIQAHLPL-UHFFFAOYSA-N 0 3 463.607 3.783 50 0 JHAAHN C[C@@H]1CCCCN1CCNC(=O)CCCn1c(=O)c2cccn2c2ccc(Br)cc21 ZINC000033332054 569624661 /nfs/dbraw/zinc/62/46/61/569624661.db2.gz OOLTYKUJRVGFDP-QGZVFWFLSA-N 0 3 473.415 3.788 50 0 JHAAHN O=C(/C=C/c1ccccc1)Nc1ccc(N2CCCN(C[C@@H](O)Cc3ccccc3)CC2)nc1 ZINC000034682262 569643701 /nfs/dbraw/zinc/64/37/01/569643701.db2.gz GOZVXQGZBNKJBZ-UMEWRJQLSA-N 0 3 456.590 3.849 50 0 JHAAHN CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)c2ccccc2C)cnc1N1CCNCC1 ZINC000065025358 569650832 /nfs/dbraw/zinc/65/08/32/569650832.db2.gz DYEZSNOXBVDVSF-UHFFFAOYSA-N 0 3 457.578 3.714 50 0 JHAAHN Cc1noc2nc(CCC(=O)NCCCN3CCc4ccccc4C3)nc(N3CCCCCC3)c12 ZINC000065056608 569654098 /nfs/dbraw/zinc/65/40/98/569654098.db2.gz QRCKISOYUXPMON-UHFFFAOYSA-N 0 3 476.625 3.804 50 0 JHAAHN Cc1noc2nc(CCC(=O)NCCCN3CCc4ccccc4C3)nc(N3C[C@@H](C)C[C@H](C)C3)c12 ZINC000065056763 569654215 /nfs/dbraw/zinc/65/42/15/569654215.db2.gz GWHRLDRXURZVQH-PMACEKPBSA-N 0 3 490.652 3.906 50 0 JHAAHN COC(=O)c1ccc2c(c1)nc(N1CCN(C3CCCCC3)CC1)n(CCc1ccccc1)c2=O ZINC000065306587 569672187 /nfs/dbraw/zinc/67/21/87/569672187.db2.gz HJWXWAXSUWZCJT-UHFFFAOYSA-N 0 3 474.605 3.881 50 0 JHAAHN CC(=O)[C@@H]1C(C(=O)c2ccccn2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000035387408 569686844 /nfs/dbraw/zinc/68/68/44/569686844.db2.gz MNWPLQCHKQSOJI-ANNHOSHMSA-N 0 3 453.473 3.783 50 0 JHAAHN COc1ccc(OC)c(-c2cc(C(=O)NC[C@@H](c3cn(C)c4ccccc34)N(C)C)n(C)n2)c1 ZINC000077200998 569705226 /nfs/dbraw/zinc/70/52/26/569705226.db2.gz MAKHMQBMDZLUPS-DEOSSOPVSA-N 0 3 461.566 3.629 50 0 JHAAHN COc1ccc(OC)c(-c2cc(C(=O)NC[C@H](c3cn(C)c4ccccc34)N(C)C)n(C)n2)c1 ZINC000077200997 569705260 /nfs/dbraw/zinc/70/52/60/569705260.db2.gz MAKHMQBMDZLUPS-XMMPIXPASA-N 0 3 461.566 3.629 50 0 JHAAHN COc1ccc([C@H](CNC(=O)CCc2nc3cc(Br)cnc3[nH]2)N2CCCC2)cc1 ZINC000079487744 569707651 /nfs/dbraw/zinc/70/76/51/569707651.db2.gz KUVZLXLCLGPLBY-IBGZPJMESA-N 0 3 472.387 3.615 50 0 JHAAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1cnn2c1nccc2-c1ccc2c(c1)OCO2 ZINC000035932991 569731533 /nfs/dbraw/zinc/73/15/33/569731533.db2.gz FQEGYNQTPUXTCM-UHFFFAOYSA-N 0 3 455.518 3.519 50 0 JHAAHN COc1cccc(N2C(=O)C[C@H](NC3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)c1 ZINC000101163754 569785242 /nfs/dbraw/zinc/78/52/42/569785242.db2.gz DKRDYRWFZXUQFQ-SFHVURJKSA-N 0 3 482.890 3.653 50 0 JHAAHN CN1CCCN(c2ccc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc43)cc2F)CC1 ZINC000040145540 569817919 /nfs/dbraw/zinc/81/79/19/569817919.db2.gz DISWUMWAPONCBT-UHFFFAOYSA-N 0 3 471.536 3.919 50 0 JHAAHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)c1 ZINC000102766751 569823007 /nfs/dbraw/zinc/82/30/07/569823007.db2.gz JREKFDACKUMLND-TZBSWOFLSA-N 0 3 490.512 3.772 50 0 JHAAHN CC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)CC1CC1 ZINC000245279547 570061492 /nfs/dbraw/zinc/06/14/92/570061492.db2.gz HVTACURRZDTDQP-AUSIDOKSSA-N 0 3 458.624 3.744 50 0 JHAAHN COC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)CC(C)C ZINC000245327493 570065251 /nfs/dbraw/zinc/06/52/51/570065251.db2.gz JQXKBJAXEKUDGA-DENIHFKCSA-N 0 3 481.058 3.872 50 0 JHAAHN CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)sc2c1CC(C)(C)NC2(C)C ZINC000003273640 194259414 /nfs/dbraw/zinc/25/94/14/194259414.db2.gz UECSPUZBLCUHHT-UHFFFAOYSA-N 0 3 493.651 3.587 50 0 JHAAHN CCOc1cc(C(=O)NC[C@H](c2ccc(OC)cc2)N(C)C)cc(Br)c1OC ZINC000003415479 194317117 /nfs/dbraw/zinc/31/71/17/194317117.db2.gz XZUAUCJVHKLNSD-GOSISDBHSA-N 0 3 451.361 3.898 50 0 JHAAHN COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccc(CN(C)C)cc3)c2)cc1 ZINC000009315020 194686652 /nfs/dbraw/zinc/68/66/52/194686652.db2.gz LVXKIPFFMQEVAB-UHFFFAOYSA-N 0 3 467.591 3.512 50 0 JHAAHN COC(=O)c1sc(NC(=O)CCN(C)Cc2ccc(OC(F)F)cc2)c(C(=O)OC)c1C ZINC000012805830 195141461 /nfs/dbraw/zinc/14/14/61/195141461.db2.gz COXIBZRTZHGGDL-UHFFFAOYSA-N 0 3 470.494 3.692 50 0 JHAAHN CC(=O)N1CCCSc2ccc(S(=O)(=O)N3CCC[C@H](CN4CCc5ccccc5C4)C3)cc21 ZINC000021154561 195284540 /nfs/dbraw/zinc/28/45/40/195284540.db2.gz JGPHZZNWBZGRPO-OAQYLSRUSA-N 0 3 499.702 3.994 50 0 JHAAHN CCOC(=O)c1sc(NC(=O)N2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)c(C(=O)OCC)c1C ZINC000062613785 195426819 /nfs/dbraw/zinc/42/68/19/195426819.db2.gz XBFZVKAPOKCLJP-HZPDHXFCSA-N 0 3 495.642 3.763 50 0 JHAAHN CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc3c(c1)CCO3)CC2 ZINC000014530670 519719321 /nfs/dbraw/zinc/71/93/21/519719321.db2.gz XPMKSUXWIHAXOK-UHFFFAOYSA-N 0 3 476.621 3.904 50 0 JHAAHN CCCN1CCN(c2ncnc3sc(C(=O)NCc4ccccc4OCC)c(C)c32)CC1 ZINC000033048406 519860751 /nfs/dbraw/zinc/86/07/51/519860751.db2.gz GBOXZLQMLUHFQE-UHFFFAOYSA-N 0 3 453.612 3.860 50 0 JHAAHN CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@@H]3CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020410633 520850854 /nfs/dbraw/zinc/85/08/54/520850854.db2.gz IACWTIIFAZUYBT-OFOOKADWSA-N 0 3 452.595 3.991 50 0 biogenic JHAAHN COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN([C@H](C)CCc1ccc(OC)cc1)CC2 ZINC000014982730 521773739 /nfs/dbraw/zinc/77/37/39/521773739.db2.gz OBWYOAZTIYWYKQ-LJQANCHMSA-N 0 3 468.594 3.844 50 0 JHAAHN CC[C@H]1CCCCN1Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)o1 ZINC000033077332 523027548 /nfs/dbraw/zinc/02/75/48/523027548.db2.gz UGEANAKYQPURKA-FQEVSTJZSA-N 0 3 459.612 3.822 50 0 JHAAHN CO[C@H](C(=O)N1CCc2c(cc(-c3ccncc3)c(=O)n2CCN2CCCCC2)C1)c1ccccc1 ZINC000014732914 523825067 /nfs/dbraw/zinc/82/50/67/523825067.db2.gz YYORYMGWVWGIDO-MHZLTWQESA-N 0 3 486.616 3.669 50 0 JHAAHN COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2ccc(O)cc2)CC3)cc1 ZINC000014748813 523944457 /nfs/dbraw/zinc/94/44/57/523944457.db2.gz UGNVINFARISYTJ-UHFFFAOYSA-N 0 3 465.594 3.898 50 0 JHAAHN Cc1ccc(CNc2cc(C(=O)NC[C@H]3CCCN(C)C3)cc(S(=O)(=O)NC(C)(C)C)c2)s1 ZINC000014752957 524612893 /nfs/dbraw/zinc/61/28/93/524612893.db2.gz FXJXHDDKYOYZMH-GOSISDBHSA-N 0 3 492.711 3.817 50 0 JHAAHN Cc1cc(N2CCC(C(=O)NCCN3CCCC3)CC2)n2nc(-c3ccc(Cl)cc3)cc2n1 ZINC000033274956 525052196 /nfs/dbraw/zinc/05/21/96/525052196.db2.gz UXKHRMZMUSJBSO-UHFFFAOYSA-N 0 3 467.017 3.787 50 0 JHAAHN Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH2+]CC3)c(C(=O)N(CC(C)C)CC(C)C)c2)cc1 ZINC000033121038 525606387 /nfs/dbraw/zinc/60/63/87/525606387.db2.gz LFAYQENPGYSYAF-UHFFFAOYSA-N 0 3 486.682 3.960 50 0 JHAAHN Cc1c2c(nn1-c1ccccc1)c(C)nn([C@@H](C)C(=O)NC1CCN(Cc3ccccc3)CC1)c2=O ZINC000064971221 525938390 /nfs/dbraw/zinc/93/83/90/525938390.db2.gz SFDLMGDCPBRMES-NRFANRHFSA-N 0 3 484.604 3.541 50 0 JHAAHN O=C(NCC1CCN(Cc2ccccc2F)CC1)C1CCN(c2ccc(N3CCCCC3)nn2)CC1 ZINC000033256216 527611388 /nfs/dbraw/zinc/61/13/88/527611388.db2.gz DGHODVMRTMZNTA-UHFFFAOYSA-N 0 3 494.659 3.851 50 0 JHAAHN Cc1nn(C)c(C)c1CN(C1CC1)[C@@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 ZINC000014990171 527628365 /nfs/dbraw/zinc/62/83/65/527628365.db2.gz SMOVUYCJDORDBN-LJQANCHMSA-N 0 3 458.990 3.965 50 0 JHAAHN Cn1nnnc1SCCCNCc1cc(Br)ccc1OCc1ccccc1F 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/nfs/dbraw/zinc/74/93/78/555749378.db2.gz IJNFFXGYQISPGV-QHCPKHFHSA-N 0 3 493.629 3.590 50 0 JHAAHN CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1ccc(OC)c(C)c1OC)CC2 ZINC000014531875 555819355 /nfs/dbraw/zinc/81/93/55/555819355.db2.gz GHDBUAOQXRWGFA-UHFFFAOYSA-N 0 3 481.593 3.840 50 0 JHAAHN COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1sccc1C)CC2 ZINC000014543096 555833939 /nfs/dbraw/zinc/83/39/39/555833939.db2.gz YNDKVHOGNPORNY-UHFFFAOYSA-N 0 3 457.596 3.511 50 0 JHAAHN COCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000012041171 555893804 /nfs/dbraw/zinc/89/38/04/555893804.db2.gz YIZLCNJVNYWYNT-RUZDIDTESA-N 0 3 473.621 3.757 50 0 JHAAHN CC(C)[C@@H](NCC(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1)c1ccc(C2CCCCC2)cc1 ZINC000015523736 555913224 /nfs/dbraw/zinc/91/32/24/555913224.db2.gz IWSQUIBKNJFXCY-XMMPIXPASA-N 0 3 450.583 3.858 50 0 JHAAHN COc1cccc(-n2c(CNC(=O)C3(c4ccc(Cl)cc4)CC3)nnc2SCCN(C)C)c1 ZINC000012152332 555926081 /nfs/dbraw/zinc/92/60/81/555926081.db2.gz IAGYQAGSAJKGOZ-UHFFFAOYSA-N 0 3 486.041 3.931 50 0 JHAAHN O=C1c2cccc3cccc(c32)C(=O)N1CC1CCN(C[C@H](O)COCc2ccccc2)CC1 ZINC000012170427 555933707 /nfs/dbraw/zinc/93/37/07/555933707.db2.gz MLKXCQNXTCWSRN-QHCPKHFHSA-N 0 3 458.558 3.726 50 0 JHAAHN COc1cc(C(=O)NC(=S)N[C@@H](C)[C@@H](c2cccs2)N2CCCC2)cc(OC)c1OC ZINC000012561701 556055194 /nfs/dbraw/zinc/05/51/94/556055194.db2.gz ZWMFFHVASFZAJB-LIRRHRJNSA-N 0 3 463.625 3.604 50 0 JHAAHN COCCNC(=O)[C@@H]1C[C@H](NCc2cccc(Oc3ccccc3)c2)CN1Cc1ccccc1 ZINC000032573299 556445303 /nfs/dbraw/zinc/44/53/03/556445303.db2.gz FGTCTWLOBJGYHF-IGKIAQTJSA-N 0 3 459.590 3.974 50 0 JHAAHN CN(C)CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nc2ccccc2c1=O ZINC000032865925 556516396 /nfs/dbraw/zinc/51/63/96/556516396.db2.gz VDIILIJPXIZQRH-UHFFFAOYSA-N 0 3 472.614 3.956 50 0 JHAAHN CCN1CCC(N(C(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C2CC2)CC1 ZINC000062566459 569611065 /nfs/dbraw/zinc/61/10/65/569611065.db2.gz YKHJGKKLCKWNCI-UHFFFAOYSA-N 0 3 487.588 3.581 50 0 JHAAHN CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)ccc21 ZINC000062734710 569614696 /nfs/dbraw/zinc/61/46/96/569614696.db2.gz SJELZHHTNMSXNT-UHFFFAOYSA-N 0 3 490.629 3.583 50 0 JHAAHN C[C@H]1CCCCN1CCNC(=O)CCCn1c(=O)c2cccn2c2ccc(Br)cc21 ZINC000033332055 569624687 /nfs/dbraw/zinc/62/46/87/569624687.db2.gz OOLTYKUJRVGFDP-KRWDZBQOSA-N 0 3 473.415 3.788 50 0 JHAAHN Cc1cccc(-n2c(=O)c3ccc(C(=O)NCCN4CCCCC4)cc3nc2N2CCCC2)c1 ZINC000064819453 569635772 /nfs/dbraw/zinc/63/57/72/569635772.db2.gz GZTSPSYQMLYDNY-UHFFFAOYSA-N 0 3 459.594 3.510 50 0 JHAAHN O=C(CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCN(C2CCCCC2)CC1 ZINC000065061968 569655647 /nfs/dbraw/zinc/65/56/47/569655647.db2.gz HJZPWDAUKCIWEY-UHFFFAOYSA-N 0 3 474.092 3.669 50 0 JHAAHN O=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NC1CCN(Cc2ccccc2)CC1 ZINC000065274307 569670144 /nfs/dbraw/zinc/67/01/44/569670144.db2.gz BICUCZZUJGSLAJ-UHFFFAOYSA-N 0 3 462.642 3.828 50 0 JHAAHN COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CCN1CCN(c2cccc(OC)c2)[C@H](C)C1 ZINC000035366125 569682666 /nfs/dbraw/zinc/68/26/66/569682666.db2.gz HSOCWKNBCAPUHR-GOSISDBHSA-N 0 3 464.566 3.811 50 0 JHAAHN Cc1cccc(Nc2nc(C(=O)N(CCC(=O)NCCN(C)C)Cc3ccccc3)cs2)c1 ZINC000037426419 569789149 /nfs/dbraw/zinc/78/91/49/569789149.db2.gz SGYHPTINSQLGIS-UHFFFAOYSA-N 0 3 465.623 3.905 50 0 JHAAHN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCCC3)N2[C@H]1c1cccc(F)c1 ZINC000102746823 569820085 /nfs/dbraw/zinc/82/00/85/569820085.db2.gz WJZMJHKXVHLRFF-QFIPXVFZSA-N 0 3 472.586 3.566 50 0 JHAAHN COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4cccc(F)c4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000102763330 569822480 /nfs/dbraw/zinc/82/24/80/569822480.db2.gz RHPRQVORZDVIRZ-WXFUMESZSA-N 0 3 478.476 3.903 50 0 JHAAHN CCC1=C(C(=O)OC)[C@H](c2ccccc2F)N2C(CC(=O)NCCN3CCCC3)=CSC2=N1 ZINC000102937023 569829346 /nfs/dbraw/zinc/82/93/46/569829346.db2.gz CGKMAMCVRRQWTB-QFIPXVFZSA-N 0 3 472.586 3.566 50 0 JHAAHN COc1ccc(N2C(=O)C3ON(c4ccc(Br)cc4)[C@H](c4cccnc4)[C@H]3C2=O)cc1 ZINC000239611814 570052632 /nfs/dbraw/zinc/05/26/32/570052632.db2.gz FFBHEJYHCCZFAR-NJDAHSKKSA-N 0 3 480.318 3.904 50 0 JHAAHN COC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)CC(C)C ZINC000245327495 570065350 /nfs/dbraw/zinc/06/53/50/570065350.db2.gz JQXKBJAXEKUDGA-SIKLNZKXSA-N 0 3 481.058 3.872 50 0 JHAAHN COCC(=O)N(C[C@H]1CN(Cc2cc(OC)cc(OC)c2)C[C@H]1c1cccc(F)c1)C(C)C ZINC000245329644 570066274 /nfs/dbraw/zinc/06/62/74/570066274.db2.gz UQUTVXUXMKAFKL-BWKNWUBXSA-N 0 3 458.574 3.942 50 0 JHAAHN CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@H]1[C@@H]1CCCN12 ZINC000249694572 570078706 /nfs/dbraw/zinc/07/87/06/570078706.db2.gz PEGRHPCEDBXBQM-TVQWTUMOSA-N 0 3 451.526 3.685 50 0 JHAAHN 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 ZINC000257198767 570107402 /nfs/dbraw/zinc/10/74/02/570107402.db2.gz IBBOWHCQFLNGOV-CIVIXNTOSA-N 0 3 480.605 3.936 50 0 biogenic JHAAHN 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 ZINC000257198767 570107403 /nfs/dbraw/zinc/10/74/03/570107403.db2.gz IBBOWHCQFLNGOV-CIVIXNTOSA-N 0 3 480.605 3.936 50 0 biogenic JHAAHN CN(C)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3 ZINC000002378712 194160438 /nfs/dbraw/zinc/16/04/38/194160438.db2.gz MSUHRVPCQMHEDS-UHFFFAOYSA-N 0 3 458.657 3.618 50 0 JHAAHN Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3)N(C)C)CC2)c1C ZINC000003292828 194268447 /nfs/dbraw/zinc/26/84/47/194268447.db2.gz BVYBTXBNAJZOBT-DEOSSOPVSA-N 0 3 471.667 3.740 50 0 JHAAHN CCCCOc1ccc(C(=O)NCC(=O)NC[C@H](c2ccc(OC)cc2)N2CCCC2)cc1 ZINC000012875969 195166142 /nfs/dbraw/zinc/16/61/42/195166142.db2.gz WREGPFATGCSOLQ-XMMPIXPASA-N 0 3 453.583 3.557 50 0 JHAAHN CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000012905940 195179581 /nfs/dbraw/zinc/17/95/81/195179581.db2.gz UHSYHNDWGPBXAP-QFIPXVFZSA-N 0 3 460.043 3.972 50 0 JHAAHN O=C(CNC(=O)N1CCc2c3cc(Cl)ccc3[nH]c2C1)NC1CCN(Cc2ccccc2)CC1 ZINC000020730160 195209565 /nfs/dbraw/zinc/20/95/65/195209565.db2.gz KWYAHADCQUQOMY-UHFFFAOYSA-N 0 3 480.012 3.670 50 0 JHAAHN CCc1nn(CCCC(=O)NCCCN(C)Cc2ccccc2)c(=O)c2cc3oc(C)cc3n21 ZINC000020862483 195233677 /nfs/dbraw/zinc/23/36/77/195233677.db2.gz WPXIVUIQSQOIRJ-UHFFFAOYSA-N 0 3 463.582 3.532 50 0 JHAAHN CCCN1CCN([C@@H]2CCc3c(sc4ncn(CCc5cccc(OC)c5)c(=O)c43)C2)CC1 ZINC000020999099 195265255 /nfs/dbraw/zinc/26/52/55/195265255.db2.gz XTCXZSZVCAGFKD-HXUWFJFHSA-N 0 3 466.651 3.594 50 0 JHAAHN CCN1CCC2(CC1)N=C(c1ccccc1)C(=S)N2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000021148553 195281830 /nfs/dbraw/zinc/28/18/30/195281830.db2.gz NLDDOCJTEIBXRT-UHFFFAOYSA-N 0 3 467.591 3.797 50 0 JHAAHN CCCN1CCN(CCCN2C(=O)c3cc4occc4n3C[C@@]2(C)C(=O)NC2CCCCCC2)CC1 ZINC000021526715 195305481 /nfs/dbraw/zinc/30/54/81/195305481.db2.gz QKCCRPZJFDJBSX-NDEPHWFRSA-N 0 3 497.684 3.706 50 0 JHAAHN CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@@]21O ZINC000059410359 195399134 /nfs/dbraw/zinc/39/91/34/195399134.db2.gz ZIXDIMQUKHSJHV-MWRVFVKCSA-N 0 3 477.045 3.740 50 0 biogenic JHAAHN CC(=O)N1CCCc2cc(S(=O)(=O)NCC3CCN(Cc4cc(C)ccc4C)CC3)ccc21 ZINC000033077337 519563158 /nfs/dbraw/zinc/56/31/58/519563158.db2.gz BAASLMWLFGMSNT-UHFFFAOYSA-N 0 3 469.651 3.793 50 0 JHAAHN CCN(CC)CCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccc(C(=O)OC)cc1 ZINC000016750962 520663200 /nfs/dbraw/zinc/66/32/00/520663200.db2.gz KZTVCSDPXXZPRY-OAQYLSRUSA-N 0 3 452.482 3.606 50 0 JHAAHN CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(Cc2ccccc2-c2ccco2)CC3)CC1 ZINC000014953215 520947826 /nfs/dbraw/zinc/94/78/26/520947826.db2.gz MTGHEGNGVRGOAM-QFIPXVFZSA-N 0 3 451.567 3.849 50 0 JHAAHN CCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@H](O)CN1CCOCC1 ZINC000036307747 521678510 /nfs/dbraw/zinc/67/85/10/521678510.db2.gz QKRVXCSHXLSTRO-HSZRJFAPSA-N 0 3 482.600 3.924 50 0 JHAAHN CN(C)CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)cc1)C(=O)NC(C)(C)C ZINC000036045087 521748236 /nfs/dbraw/zinc/74/82/36/521748236.db2.gz ZCDSSIKZIBSRJV-UHFFFAOYSA-N 0 3 480.588 3.989 50 0 JHAAHN CC[C@@H](C(=O)NC1CCN(Cc2ccccc2)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064970967 521830704 /nfs/dbraw/zinc/83/07/04/521830704.db2.gz VEWIODXADICTJJ-VWLOTQADSA-N 0 3 498.631 3.931 50 0 JHAAHN CN(CCO)C(=O)c1cn(C2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)nn1 ZINC000012280112 522880093 /nfs/dbraw/zinc/88/00/93/522880093.db2.gz IPMNUPGACIZEMF-UHFFFAOYSA-N 0 3 469.973 3.625 50 0 JHAAHN CN(CCc1noc(-c2ccc(C(=O)NCCN3CCCCCC3)cc2)n1)C(=O)c1ccccc1F ZINC000033114383 522996405 /nfs/dbraw/zinc/99/64/05/522996405.db2.gz BZDHYLQCXWOXHA-UHFFFAOYSA-N 0 3 493.583 3.796 50 0 JHAAHN CCn1c2ccccc2nc(SCC(=O)NCC2CCN(Cc3ccc(C)cc3)CC2)c1=O ZINC000033259827 523284472 /nfs/dbraw/zinc/28/44/72/523284472.db2.gz YVVCNBPVBWLWRF-UHFFFAOYSA-N 0 3 464.635 3.845 50 0 JHAAHN COc1ccc(-c2noc3ncnc(N4CCC(C(=O)NCCN5CCCC[C@@H]5C)CC4)c32)cc1 ZINC000033084948 523305202 /nfs/dbraw/zinc/30/52/02/523305202.db2.gz IEPBFPDRPDWUMW-SFHVURJKSA-N 0 3 478.597 3.500 50 0 JHAAHN COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CCN(Cc3cc4ccccc4o3)CC2)C1=O 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Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000015972089 526221960 /nfs/dbraw/zinc/22/19/60/526221960.db2.gz JYXGCELVKVPXJF-ZRIOWSNCSA-N 0 3 490.563 3.952 50 0 JHAAHN O=C(NCCN1CCCCC1)C1CCN(c2ncccc2-c2nc(-c3cccc(F)c3)no2)CC1 ZINC000049006525 526306257 /nfs/dbraw/zinc/30/62/57/526306257.db2.gz LZMNPGLOCCMVHN-UHFFFAOYSA-N 0 3 478.572 3.756 50 0 JHAAHN O=C(CC1CCN(S(=O)(=O)c2cccs2)CC1)NCCN1CCC(Cc2ccccc2)CC1 ZINC000035459746 526367222 /nfs/dbraw/zinc/36/72/22/526367222.db2.gz OIAYGJDWWNYFLO-UHFFFAOYSA-N 0 3 489.707 3.610 50 0 JHAAHN O=C(Nc1cccc(C(=O)NCCN2CCCCC2)c1)c1nnc(COc2ccc(F)cc2)s1 ZINC000033027687 527328328 /nfs/dbraw/zinc/32/83/28/527328328.db2.gz IRGRZKCZKVKBJO-UHFFFAOYSA-N 0 3 483.569 3.724 50 0 JHAAHN Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H](NCc1cnc3ccccc3c1)C2 ZINC000014749470 527543652 /nfs/dbraw/zinc/54/36/52/527543652.db2.gz WNLHPINTRHNCFG-QHCPKHFHSA-N 0 3 451.574 3.814 50 0 JHAAHN CC1CCN([C@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2cccs2)CC1 ZINC000008749242 554651799 /nfs/dbraw/zinc/65/17/99/554651799.db2.gz GLZSPKHPLSOHKK-DENIHFKCSA-N 0 3 493.670 3.877 50 0 JHAAHN COc1ccccc1N1CCN(C2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)CC1 ZINC000009069001 554886016 /nfs/dbraw/zinc/88/60/16/554886016.db2.gz JSALYRNCFPKVML-UHFFFAOYSA-N 0 3 455.599 3.508 50 0 JHAAHN O=C1C2ON(c3ccccc3)[C@H](c3cccnc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000009087350 554889341 /nfs/dbraw/zinc/88/93/41/554889341.db2.gz SMLHYNNBOPRNJA-VAMGGRTRSA-N 0 3 450.292 3.895 50 0 JHAAHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cc(OC)c(OC)cc3OC)[C@@H]2C1=O ZINC000009087636 554889498 /nfs/dbraw/zinc/88/94/98/554889498.db2.gz TVBOVCNRTANOIX-GVAUOCQISA-N 0 3 490.512 3.772 50 0 JHAAHN CN(CCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21)Cc1ccccc1 ZINC000009276497 555048598 /nfs/dbraw/zinc/04/85/98/555048598.db2.gz GADPVRNFLAJRNI-UHFFFAOYSA-N 0 3 496.677 3.844 50 0 JHAAHN COc1ccc(CN2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1OC ZINC000009434533 555205534 /nfs/dbraw/zinc/20/55/34/555205534.db2.gz BPMDCNRLLCSMJH-UHFFFAOYSA-N 0 3 451.611 3.881 50 0 JHAAHN O=C(NCC1CCN(Cc2ccccc2F)CC1)c1ccc2c(c1)NC(=O)[C@@H]1CCCCN21 ZINC000009528784 555322478 /nfs/dbraw/zinc/32/24/78/555322478.db2.gz QDIFTXZJFPIYAW-DEOSSOPVSA-N 0 3 450.558 3.779 50 0 JHAAHN COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)N2CCCC2)cc1 ZINC000009665515 555376454 /nfs/dbraw/zinc/37/64/54/555376454.db2.gz NWFWLDZKXCSJNW-ZJSXRUAMSA-N 0 3 450.583 3.892 50 0 JHAAHN CCCCOc1ccc(NC(=O)CSC2=N[C@@H](c3c[nH]c4ccccc43)NC(=N)N2)cc1 ZINC000013579108 555517975 /nfs/dbraw/zinc/51/79/75/555517975.db2.gz RRTQEEAALFJUMH-NRFANRHFSA-N 0 3 450.568 3.991 50 0 JHAAHN Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCCN3CCCCCC3)nn2c1C ZINC000009841031 555543963 /nfs/dbraw/zinc/54/39/63/555543963.db2.gz YATXFRSYZXFEBT-UHFFFAOYSA-N 0 3 466.655 3.725 50 0 JHAAHN O=C(CC1C(=O)N(Cc2ccc3c(c2)OCO3)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2 ZINC000019962032 555573016 /nfs/dbraw/zinc/57/30/16/555573016.db2.gz OJZBLUCRMALEKI-HXUWFJFHSA-N 0 3 498.495 3.653 50 0 JHAAHN CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2CN2CCCCC2)c1 ZINC000010280697 555672268 /nfs/dbraw/zinc/67/22/68/555672268.db2.gz BZPJPSKVQSIDNU-UHFFFAOYSA-N 0 3 450.004 3.506 50 0 JHAAHN CN1CCN(CCCNC(=O)CCCn2nc(-c3ccccc3)c3cc(Cl)ccc32)CC1 ZINC000020355670 555784494 /nfs/dbraw/zinc/78/44/94/555784494.db2.gz ULLBQWCFBIFOKO-UHFFFAOYSA-N 0 3 454.018 3.891 50 0 JHAAHN CN1CCC[C@H](CNC(=O)c2cc(NC[C@H]3CC=CCC3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 ZINC000014539575 555829307 /nfs/dbraw/zinc/82/93/07/555829307.db2.gz FKMZUGRADZPTIS-VQTJNVASSA-N 0 3 476.687 3.603 50 0 JHAAHN CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OCCO)cc2)CCO3)C1 ZINC000011871377 555846644 /nfs/dbraw/zinc/84/66/44/555846644.db2.gz VNYNZYKOTWFTQL-VWLOTQADSA-N 0 3 495.664 3.533 50 0 JHAAHN CCc1ccc(CN2CCC([C@@]3(Cc4cccc(OC)c4)NC(=O)N(CCOC)C3=O)CC2)cc1 ZINC000011909651 555856668 /nfs/dbraw/zinc/85/66/68/555856668.db2.gz WNKKNFPXJILISO-MUUNZHRXSA-N 0 3 479.621 3.649 50 0 JHAAHN COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(CC3CCCCC3)C2)nn1 ZINC000015072608 555871626 /nfs/dbraw/zinc/87/16/26/555871626.db2.gz JROHFOLLKDUPAV-CTNGQTDRSA-N 0 3 493.530 3.596 50 0 JHAAHN CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(Cc1ccc(OCCO)cc1)CC2 ZINC000011967616 555872544 /nfs/dbraw/zinc/87/25/44/555872544.db2.gz RVMUOKXHTJUTOJ-FTJBHMTQSA-N 0 3 452.595 3.578 50 0 JHAAHN Cc1ccc(CN2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)c(C)c1 ZINC000012025100 555885916 /nfs/dbraw/zinc/88/59/16/555885916.db2.gz MUEMHGRYDQTYMZ-HOFKKMOUSA-N 0 3 462.594 3.537 50 0 JHAAHN CN1CCN(C2(CNC(=O)COc3ccc4c(c3)occ(-c3ccccc3)c4=O)CCCCC2)CC1 ZINC000022935621 555988154 /nfs/dbraw/zinc/98/81/54/555988154.db2.gz ZXSXQNGHVALGJT-UHFFFAOYSA-N 0 3 489.616 3.905 50 0 biogenic JHAAHN O=C(NCCN1CCC(Cc2ccccc2)CC1)[C@@H]1CCCN(c2nc3cccnc3s2)C1 ZINC000015770473 555988676 /nfs/dbraw/zinc/98/86/76/555988676.db2.gz ULZJXUGYOVQMOE-JOCHJYFZSA-N 0 3 463.651 3.979 50 0 JHAAHN CCN1CCN(CCNC(=O)c2ccc(-c3nc(C[S@@](=O)c4ccc(C)cc4)c(C)o3)cc2)CC1 ZINC000022936604 555989468 /nfs/dbraw/zinc/98/94/68/555989468.db2.gz YBZLFQIJYCOTHC-DHUJRADRSA-N 0 3 494.661 3.634 50 0 JHAAHN C[C@H](N[C@@H](C)c1ccc(-n2ccnc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012532436 556002629 /nfs/dbraw/zinc/00/26/29/556002629.db2.gz YLAWPHFNAPVCBL-PMACEKPBSA-N 0 3 481.622 3.725 50 0 JHAAHN CC(C)(CNC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCc2ccccc2C1 ZINC000025463641 556217382 /nfs/dbraw/zinc/21/73/82/556217382.db2.gz UFPRXEXAIWAYCA-XDJHFCHBSA-N 0 3 481.662 3.652 50 0 JHAAHN COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(C2CCCCC2)CC1 ZINC000019371985 556346879 /nfs/dbraw/zinc/34/68/79/556346879.db2.gz QMKBNQSBQGDFHU-UHFFFAOYSA-N 0 3 477.403 3.606 50 0 JHAAHN COc1ccc(CN2C(=O)C(CC(=O)Nc3ccc4c(c3)OCCO4)n3c4ccccc4nc32)cc1 ZINC000019819390 556387937 /nfs/dbraw/zinc/38/79/37/556387937.db2.gz XCWRGLOYOYOMSY-JOCHJYFZSA-N 0 3 484.512 3.933 50 0 JHAAHN Cc1cc(NC(=O)CSCC(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)no1 ZINC000031077338 556391991 /nfs/dbraw/zinc/39/19/91/556391991.db2.gz MWJXZHRVFFRRMP-UHFFFAOYSA-N 0 3 452.580 3.700 50 0 JHAAHN CCOc1ccccc1C(=O)NCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000057363129 569599361 /nfs/dbraw/zinc/59/93/61/569599361.db2.gz KTHAPXSGWHQNKK-UHFFFAOYSA-N 0 3 472.589 3.776 50 0 JHAAHN NC(=O)N[C@@H](CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1 ZINC000057392196 569599658 /nfs/dbraw/zinc/59/96/58/569599658.db2.gz UJRBKEYLCGYVAZ-VWLOTQADSA-N 0 3 457.578 3.747 50 0 JHAAHN O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(N2CCCS2(=O)=O)cc1 ZINC000062734760 569614800 /nfs/dbraw/zinc/61/48/00/569614800.db2.gz CVSBIYHSIXGWTG-UHFFFAOYSA-N 0 3 490.629 3.801 50 0 JHAAHN Cc1ccc(Cn2c3ccccc3nc(SCC(=O)NCCN3CCCC[C@@H]3C)c2=O)cc1 ZINC000033006837 569614925 /nfs/dbraw/zinc/61/49/25/569614925.db2.gz CUYYCXNCEHXSGS-FQEVSTJZSA-N 0 3 464.635 3.836 50 0 JHAAHN O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN(c2nc3ncccc3n3cccc23)C1 ZINC000033018887 569618304 /nfs/dbraw/zinc/61/83/04/569618304.db2.gz HMXIZZZCAVCHBG-JOCHJYFZSA-N 0 3 468.605 3.880 50 0 JHAAHN CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CCN(C)C[C@H]12 ZINC000033428992 569626236 /nfs/dbraw/zinc/62/62/36/569626236.db2.gz WCLPROWZLCLCAL-JTHBVZDNSA-N 0 3 453.384 3.843 50 0 JHAAHN C[C@@H](C(=O)NCC1CCN(Cc2ccccc2F)CC1)n1c2ccccc2c2cnn(C)c(=O)c21 ZINC000064839677 569637457 /nfs/dbraw/zinc/63/74/57/569637457.db2.gz FPCGATUBUBCYHV-SFHVURJKSA-N 0 3 475.568 3.617 50 0 JHAAHN CN1CCC(Oc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)cc2)CC1 ZINC000065362039 569675128 /nfs/dbraw/zinc/67/51/28/569675128.db2.gz CKGSSBIUXFMBBR-UHFFFAOYSA-N 0 3 478.014 3.850 50 0 JHAAHN C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)N[C@H](Cc1ccccc1)CN1CCCCC1 ZINC000065626738 569676484 /nfs/dbraw/zinc/67/64/84/569676484.db2.gz NHBODSOCYKHPEK-SJLPKXTDSA-N 0 3 478.456 3.842 50 0 JHAAHN CCn1c2ccccc2nc(SCC(=O)NCCCN2CCN(c3cccc(C)c3)[C@H](C)C2)c1=O ZINC000035212219 569678255 /nfs/dbraw/zinc/67/82/55/569678255.db2.gz YMHXDSLIJXGCLH-OAQYLSRUSA-N 0 3 493.677 3.534 50 0 JHAAHN C[C@H]1CCCCN1CCNC(=O)c1cc2cc(S(=O)(=O)N(C)C)ccc2n1Cc1ccccc1 ZINC000035561406 569704457 /nfs/dbraw/zinc/70/44/57/569704457.db2.gz NLJZXWGSDIUTGH-FQEVSTJZSA-N 0 3 482.650 3.544 50 0 JHAAHN CCOC(=O)[C@H](C)N(CCN1CCCCC1)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844821 569715433 /nfs/dbraw/zinc/71/54/33/569715433.db2.gz XNDICDBNCYMFHA-DEOSSOPVSA-N 0 3 483.653 3.899 50 0 JHAAHN CCCNC(=S)N1CCC2(CC1)N[C@@H]([C@H](C)CC)C(=O)N2C1CCN(Cc2ccccc2)CC1 ZINC000036028065 569751069 /nfs/dbraw/zinc/75/10/69/569751069.db2.gz LKILRSJWGMPWAS-QPPBQGQZSA-N 0 3 485.742 3.574 50 0 JHAAHN COc1ccc(C(=O)N(CCN(C)C)Cc2c(-c3cccc(C)c3)noc2N2CCOCC2)cc1 ZINC000036314323 569761909 /nfs/dbraw/zinc/76/19/09/569761909.db2.gz BXGTVFOYUVHLMB-UHFFFAOYSA-N 0 3 478.593 3.699 50 0 JHAAHN COc1ccc(S(=O)(=O)Oc2cc(CN(CCN(C)C)C(=O)CC(C)(C)C)ccc2OC)cc1 ZINC000037401135 569788299 /nfs/dbraw/zinc/78/82/99/569788299.db2.gz FYOFSAAUZRXJGN-UHFFFAOYSA-N 0 3 492.638 3.798 50 0 JHAAHN 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