smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1OC)CN(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]13)CC2 ZINC000082051638 523033418 /nfs/dbraw/zinc/03/34/18/523033418.db2.gz RVNNKVFSKICXBT-XEKKGZIOSA-N 0 3 441.568 3.589 50 30 biogenic IHEAHN C[C@H]1Oc2ccccc2C=C1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCCN(C)C ZINC000013131058 525064228 /nfs/dbraw/zinc/06/42/28/525064228.db2.gz ASUQNNFOHVBDDZ-UZUQRXQVSA-N 0 3 432.520 3.708 50 30 IHEAHN O=C(Nc1ccnn1C1CCN(Cc2ccc(C#CCCO)cc2)CC1)c1cccc(F)c1 ZINC000012458631 527461430 /nfs/dbraw/zinc/46/14/30/527461430.db2.gz RKNVCAOVFMHUFB-UHFFFAOYSA-N 0 3 446.526 3.846 50 30 IHEAHN C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C[C@@H](O)COc1ccc(C#N)cc1)OCCO3 ZINC000032900872 556535042 /nfs/dbraw/zinc/53/50/42/556535042.db2.gz HHNPPGPJEGHUBY-UYAOXDASSA-N 0 3 434.536 3.958 50 30 IHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(CC)cc2)cc1 ZINC000016733159 556632287 /nfs/dbraw/zinc/63/22/87/556632287.db2.gz OVEJOYIGYFWVFK-QHCPKHFHSA-N 0 3 434.536 3.954 50 30 IHEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1C ZINC000017138291 556669434 /nfs/dbraw/zinc/66/94/34/556669434.db2.gz LMRXIYALCUKKBL-JOCHJYFZSA-N 0 3 437.540 3.709 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019787713 556914027 /nfs/dbraw/zinc/91/40/27/556914027.db2.gz UXGIVANBJWJPFQ-VOCPSOEZSA-N 0 3 449.507 3.915 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019884192 556938357 /nfs/dbraw/zinc/93/83/57/556938357.db2.gz VXRHOPFXLDKYAZ-LJQANCHMSA-N 0 3 443.887 3.778 50 30 IHEAHN Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1 ZINC000019929602 556947635 /nfs/dbraw/zinc/94/76/35/556947635.db2.gz ROEJOQQGDOEYMB-QFIPXVFZSA-N 0 3 437.540 3.707 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 ZINC000020081823 556978755 /nfs/dbraw/zinc/97/87/55/556978755.db2.gz PZSSSLBUZBKEQM-NRFANRHFSA-N 0 3 426.488 3.754 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 ZINC000020081823 556978757 /nfs/dbraw/zinc/97/87/57/556978757.db2.gz PZSSSLBUZBKEQM-NRFANRHFSA-N 0 3 426.488 3.754 50 30 IHEAHN COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCN(C)C ZINC000020133769 556988210 /nfs/dbraw/zinc/98/82/10/556988210.db2.gz QMPNLMKNJBCRFV-QFIPXVFZSA-N 0 3 434.492 3.971 50 30 IHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(C)o3)oc21 ZINC000020219425 556999665 /nfs/dbraw/zinc/99/96/65/556999665.db2.gz ORRKWIBDBGZGEL-FQEVSTJZSA-N 0 3 438.480 3.873 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)o1 ZINC000020358351 557011710 /nfs/dbraw/zinc/01/17/10/557011710.db2.gz YSXKIBOBRNAHIU-KSFYIVLOSA-N 0 3 438.524 3.832 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)o1 ZINC000020358350 557011768 /nfs/dbraw/zinc/01/17/68/557011768.db2.gz YSXKIBOBRNAHIU-AOMKIAJQSA-N 0 3 438.524 3.832 50 30 IHEAHN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102758750 557384189 /nfs/dbraw/zinc/38/41/89/557384189.db2.gz WJEDZALXCNGPBU-BHDDXSALSA-N 0 3 440.415 3.518 50 30 IHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cnn1-c1ccccc1 ZINC000004042383 562941259 /nfs/dbraw/zinc/94/12/59/562941259.db2.gz BUWDWAZOXAGGKJ-HSZRJFAPSA-N 0 3 444.535 3.711 50 30 IHEAHN CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000011874706 568820849 /nfs/dbraw/zinc/82/08/49/568820849.db2.gz SSIFCIKOYIPXJV-UHFFFAOYSA-N 0 3 426.532 3.568 50 30 IHEAHN C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C[C@H](O)COc1ccc(C#N)cc1)OCCO3 ZINC000036389941 569096721 /nfs/dbraw/zinc/09/67/21/569096721.db2.gz HHNPPGPJEGHUBY-ICSRJNTNSA-N 0 3 434.536 3.958 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020150027 569336340 /nfs/dbraw/zinc/33/63/40/569336340.db2.gz LVIFRBZZSUNPMJ-NRFANRHFSA-N 0 3 449.463 3.871 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020149652 569336375 /nfs/dbraw/zinc/33/63/75/569336375.db2.gz BCUKCVAZCHWNGO-IBGZPJMESA-N 0 3 443.569 3.689 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccco1 ZINC000020219848 569356841 /nfs/dbraw/zinc/35/68/41/569356841.db2.gz JNUHQLORIBJJGA-HXUWFJFHSA-N 0 3 438.480 3.955 50 30 IHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020227536 569357016 /nfs/dbraw/zinc/35/70/16/569357016.db2.gz ZJOZKBDXYXASRW-QFIPXVFZSA-N 0 3 438.499 3.921 50 30 IHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020263842 569358392 /nfs/dbraw/zinc/35/83/92/569358392.db2.gz ICDZZZDJZJFCNK-FQEVSTJZSA-N 0 3 426.538 3.843 50 30 IHEAHN CCN=C(NCc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000008425128 569464144 /nfs/dbraw/zinc/46/41/44/569464144.db2.gz MBLRGJZEPDZPRE-SFHVURJKSA-N 0 3 445.928 3.600 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009178718 569509835 /nfs/dbraw/zinc/50/98/35/569509835.db2.gz XIQNDCAPECBJMZ-HOGKFDNTSA-N 0 3 438.499 3.764 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009350434 569524809 /nfs/dbraw/zinc/52/48/09/569524809.db2.gz IKJHDGNOYIHHIF-JOCHJYFZSA-N 0 3 438.524 3.711 50 30 IHEAHN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1[N+](=O)[O-] ZINC000009380458 569527851 /nfs/dbraw/zinc/52/78/51/569527851.db2.gz JABRPSCQFDFUMC-GOSISDBHSA-N 0 3 425.397 3.881 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 ZINC000019792660 517640555 /nfs/dbraw/zinc/64/05/55/517640555.db2.gz FHDVSHHHQXOUIY-FQEVSTJZSA-N 0 3 441.459 3.654 50 30 IHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc6c(c5)OCO6)CC4)[C@H]3C[C@@H]12 ZINC000061991170 518663740 /nfs/dbraw/zinc/66/37/40/518663740.db2.gz HFHCYGOTYVAQTL-WGFBCYIXSA-N 0 3 438.568 3.852 50 30 biogenic IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1Cl ZINC000102864044 520841875 /nfs/dbraw/zinc/84/18/75/520841875.db2.gz ZCZURIBHEMHREZ-NHFXJNLRSA-N 0 3 443.931 3.507 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000012416270 521268952 /nfs/dbraw/zinc/26/89/52/521268952.db2.gz ZBFSBCITBMLVTN-NRFANRHFSA-N 0 3 442.512 3.607 50 30 IHEAHN COc1ccc(NC(=O)CON=C(N)c2cccc(CN3CCCCC3)c2)cc1Cl ZINC000062582133 524500301 /nfs/dbraw/zinc/50/03/01/524500301.db2.gz QGJIOAOWQXIQIL-UHFFFAOYSA-N 0 3 430.936 3.610 50 30 IHEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1C1=Cc2ccccc2OC1 ZINC000019861494 556933733 /nfs/dbraw/zinc/93/37/33/556933733.db2.gz MEVTVXTTWOZENM-OAQYLSRUSA-N 0 3 438.911 3.583 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000019885270 556938279 /nfs/dbraw/zinc/93/82/79/556938279.db2.gz XQCGHZBUMMQIBK-FQEVSTJZSA-N 0 3 428.916 3.879 50 30 IHEAHN Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000019938565 556952702 /nfs/dbraw/zinc/95/27/02/556952702.db2.gz KNCULBMFJRNXFR-NRFANRHFSA-N 0 3 426.513 3.905 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000020229830 557001696 /nfs/dbraw/zinc/00/16/96/557001696.db2.gz GYLWEILDFIHPAX-QFIPXVFZSA-N 0 3 438.499 3.921 50 30 IHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020264688 557004248 /nfs/dbraw/zinc/00/42/48/557004248.db2.gz LNXVWONZZQOYKP-NRFANRHFSA-N 0 3 426.513 3.907 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccncc2)cc1 ZINC000020437035 557016948 /nfs/dbraw/zinc/01/69/48/557016948.db2.gz CJEIJTPYPOMSOP-JOCHJYFZSA-N 0 3 435.524 3.567 50 30 IHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000101313383 557272217 /nfs/dbraw/zinc/27/22/17/557272217.db2.gz FYBIKRFOIDAECY-MOBKVPTQSA-N 0 3 438.499 3.764 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccco1 ZINC000005799452 557848801 /nfs/dbraw/zinc/84/88/01/557848801.db2.gz QCKKSCFLERTINX-JBCNATCCSA-N 0 3 426.513 3.830 50 30 IHEAHN N#Cc1ccc(OC[C@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000003399442 562935163 /nfs/dbraw/zinc/93/51/63/562935163.db2.gz FUXZYKBZWQNXAX-AREMUKBSSA-N 0 3 442.559 3.946 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000020130435 569335319 /nfs/dbraw/zinc/33/53/19/569335319.db2.gz MYHQTFDOGYOUAX-NRFANRHFSA-N 0 3 437.496 3.823 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020149653 569336367 /nfs/dbraw/zinc/33/63/67/569336367.db2.gz BCUKCVAZCHWNGO-LJQANCHMSA-N 0 3 443.569 3.689 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1OC ZINC000020150206 569336464 /nfs/dbraw/zinc/33/64/64/569336464.db2.gz DHMTWZHPOHINNL-LJQANCHMSA-N 0 3 443.569 3.689 50 30 IHEAHN Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@H]34)CC2)cc1C ZINC000059415289 569461358 /nfs/dbraw/zinc/46/13/58/569461358.db2.gz SIYYOCXGINPJHS-SQISJKOFSA-N 0 3 438.612 3.952 50 30 biogenic IHEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)s1 ZINC000008838070 569478240 /nfs/dbraw/zinc/47/82/40/569478240.db2.gz HCKFGPOWFAZIDP-KRWDZBQOSA-N 0 3 433.961 3.943 50 30 IHEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000008915049 569485498 /nfs/dbraw/zinc/48/54/98/569485498.db2.gz YJHGEIVCATZRBB-YDJIHCHBSA-N 0 3 428.916 3.722 50 30 IHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1 ZINC000009046327 569498339 /nfs/dbraw/zinc/49/83/39/569498339.db2.gz RAOPWVQTHSSRIA-LJQANCHMSA-N 0 3 438.553 3.543 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cc(OC)ccc1OC ZINC000009046869 569498415 /nfs/dbraw/zinc/49/84/15/569498415.db2.gz OICFXBBJNSOVSI-NHFXJNLRSA-N 0 3 444.553 3.529 50 30 IHEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009069985 569500067 /nfs/dbraw/zinc/50/00/67/569500067.db2.gz RPNHUTRSBMYTJU-QFIPXVFZSA-N 0 3 438.524 3.542 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccncc2)cc1 ZINC000020437030 519021568 /nfs/dbraw/zinc/02/15/68/519021568.db2.gz CJEIJTPYPOMSOP-QFIPXVFZSA-N 0 3 435.524 3.567 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013597890 520653455 /nfs/dbraw/zinc/65/34/55/520653455.db2.gz ARPBWAAKMACFGF-XRNAITRYSA-N 0 3 449.507 3.915 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000013552635 521267847 /nfs/dbraw/zinc/26/78/47/521267847.db2.gz RJSPWXSLUXAYIO-QFIPXVFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1 ZINC000008837288 524053878 /nfs/dbraw/zinc/05/38/78/524053878.db2.gz CQZOSDAWZXTKBQ-LFVOPCPISA-N 0 3 443.341 3.823 50 30 IHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)o1 ZINC000017748082 526021927 /nfs/dbraw/zinc/02/19/27/526021927.db2.gz PLOXLVMXQJHVRQ-OAQYLSRUSA-N 0 3 426.513 3.905 50 30 IHEAHN NC(=NOCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1CN1CCCCC1 ZINC000058157152 526804650 /nfs/dbraw/zinc/80/46/50/526804650.db2.gz LVMYQLMWJMTDGY-UHFFFAOYSA-N 0 3 445.907 3.510 50 30 IHEAHN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000229944096 556411962 /nfs/dbraw/zinc/41/19/62/556411962.db2.gz WJEDZALXCNGPBU-BDTNDASRSA-N 0 3 440.415 3.518 50 30 IHEAHN COc1ccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000013726084 556719395 /nfs/dbraw/zinc/71/93/95/556719395.db2.gz HSHRNTRVJKFLNN-QFIPXVFZSA-N 0 3 433.508 3.707 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccs1 ZINC000019972606 556956451 /nfs/dbraw/zinc/95/64/51/556956451.db2.gz SFCKSZJGULZOQB-HXUWFJFHSA-N 0 3 428.554 3.985 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F ZINC000020135465 556988300 /nfs/dbraw/zinc/98/83/00/556988300.db2.gz HXCOUXBQZOGUCD-OAQYLSRUSA-N 0 3 426.488 3.754 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000102516284 557350633 /nfs/dbraw/zinc/35/06/33/557350633.db2.gz SKHZJMQFMOGATC-NHFXJNLRSA-N 0 3 428.554 3.910 50 30 IHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102550749 557358415 /nfs/dbraw/zinc/35/84/15/557358415.db2.gz LXOMYQCCEAIOSR-HOGKFDNTSA-N 0 3 438.524 3.553 50 30 IHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102690342 557364287 /nfs/dbraw/zinc/36/42/87/557364287.db2.gz JDWYEHXOQPVOND-YDJIHCHBSA-N 0 3 428.916 3.722 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000102882992 557408812 /nfs/dbraw/zinc/40/88/12/557408812.db2.gz JGSBQGSMYTZIKI-YDJIHCHBSA-N 0 3 446.906 3.861 50 30 IHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cnn1-c1ccccc1 ZINC000004042375 562941311 /nfs/dbraw/zinc/94/13/11/562941311.db2.gz BUWDWAZOXAGGKJ-QHCPKHFHSA-N 0 3 444.535 3.711 50 30 IHEAHN N#Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000001315865 568779490 /nfs/dbraw/zinc/77/94/90/568779490.db2.gz GMUJGWHJIQSGGT-YPAWHYETSA-N 0 3 440.415 3.518 50 30 IHEAHN CCOC(=O)c1c(NC(=O)COc2ccc(C#N)cc2)sc2c1CC(C)(C)NC2(C)C ZINC000015962398 568860065 /nfs/dbraw/zinc/86/00/65/568860065.db2.gz XSHUBDFBAMHREK-UHFFFAOYSA-N 0 3 441.553 3.973 50 30 IHEAHN N#Cc1c(N)n[nH]c1CCCN[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000013139424 569311492 /nfs/dbraw/zinc/31/14/92/569311492.db2.gz DIUYRPCYIVVQNM-LJQANCHMSA-N 0 3 442.445 3.785 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020171268 569354383 /nfs/dbraw/zinc/35/43/83/569354383.db2.gz DWUOPYLISZIGOV-GOSISDBHSA-N 0 3 429.498 3.576 50 30 IHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020227538 569356968 /nfs/dbraw/zinc/35/69/68/569356968.db2.gz ZJOZKBDXYXASRW-JOCHJYFZSA-N 0 3 438.499 3.921 50 30 IHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1 ZINC000009009434 569496443 /nfs/dbraw/zinc/49/64/43/569496443.db2.gz VZFOADYTLZEGNM-JOCHJYFZSA-N 0 3 437.540 3.791 50 30 IHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009068206 569499989 /nfs/dbraw/zinc/49/99/89/569499989.db2.gz GENYEMWBSDIURA-QFIPXVFZSA-N 0 3 438.524 3.624 50 30 IHEAHN C=C[C@](C)(O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1 ZINC000245328877 569504089 /nfs/dbraw/zinc/50/40/89/569504089.db2.gz QLQLDVPQXKMHLO-RDGATRHJSA-N 0 3 440.609 3.902 50 30 IHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000009177682 569509740 /nfs/dbraw/zinc/50/97/40/569509740.db2.gz VISHSJLEVAZQJE-MRJHHRETSA-N 0 3 440.927 3.888 50 30 IHEAHN C=C(C)COc1cc2oc(=O)c(CC(=O)NC[C@@H]3CCCN3CC)c(C)c2cc1Cl ZINC000009302798 569520887 /nfs/dbraw/zinc/52/08/87/569520887.db2.gz DBTXHKCZHNMONH-INIZCTEOSA-N 0 3 432.948 3.853 50 30 IHEAHN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3ccc(OC)c(C)c3OC)CC2)C1=O ZINC000012212855 518601509 /nfs/dbraw/zinc/60/15/09/518601509.db2.gz ZVBMALRDIOHETQ-DEOSSOPVSA-N 0 3 429.561 3.501 50 30 IHEAHN C=CCOC[C@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCSCC1)CC(C)C ZINC000036249930 518993502 /nfs/dbraw/zinc/99/35/02/518993502.db2.gz UPFNJCXHIHCPPJ-OAQYLSRUSA-N 0 3 445.629 3.916 50 30 IHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102514234 520420397 /nfs/dbraw/zinc/42/03/97/520420397.db2.gz PLEVEPWFKMBMJS-HOGKFDNTSA-N 0 3 440.515 3.988 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009065146 520655052 /nfs/dbraw/zinc/65/50/52/520655052.db2.gz HSJMTMJJKYSAFH-NHFXJNLRSA-N 0 3 444.553 3.529 50 30 IHEAHN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009357144 556285350 /nfs/dbraw/zinc/28/53/50/556285350.db2.gz XFALMFBCIDWAGO-SPLOXXLWSA-N 0 3 440.927 3.803 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1F ZINC000016729155 556631009 /nfs/dbraw/zinc/63/10/09/556631009.db2.gz FRDCOPPXUJRMEB-NRFANRHFSA-N 0 3 426.488 3.673 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1F ZINC000016729481 556631304 /nfs/dbraw/zinc/63/13/04/556631304.db2.gz QGZOMZIWMOMBLY-FQEVSTJZSA-N 0 3 430.451 3.503 50 30 IHEAHN C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ccc(Cl)cc2)CC1 ZINC000061997612 556763761 /nfs/dbraw/zinc/76/37/61/556763761.db2.gz GLPQCIJXHCDCDM-RAEUIGNCSA-N 0 3 445.003 3.989 50 30 biogenic IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 ZINC000019792661 556915618 /nfs/dbraw/zinc/91/56/18/556915618.db2.gz FHDVSHHHQXOUIY-HXUWFJFHSA-N 0 3 441.459 3.654 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1OC ZINC000019938578 556952657 /nfs/dbraw/zinc/95/26/57/556952657.db2.gz BKXSALSVHQFMNZ-JOCHJYFZSA-N 0 3 438.524 3.542 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020057702 556975054 /nfs/dbraw/zinc/97/50/54/556975054.db2.gz CHUOPEDPUREZJS-NRFANRHFSA-N 0 3 426.488 3.754 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020132209 556987690 /nfs/dbraw/zinc/98/76/90/556987690.db2.gz RYDVOZCPAJIIEG-JOCHJYFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020132187 556987874 /nfs/dbraw/zinc/98/78/74/556987874.db2.gz MDOPFPSROPDHKI-QFIPXVFZSA-N 0 3 434.492 3.971 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)cc1 ZINC000020149641 556990982 /nfs/dbraw/zinc/99/09/82/556990982.db2.gz MFOJQPGEOSBSJJ-IBGZPJMESA-N 0 3 443.569 3.689 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccnc1 ZINC000020219842 556999892 /nfs/dbraw/zinc/99/98/92/556999892.db2.gz FGKXFWRQHNRIAC-OAQYLSRUSA-N 0 3 449.507 3.757 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020264958 557004314 /nfs/dbraw/zinc/00/43/14/557004314.db2.gz PMXNHVPABBTPKI-QFIPXVFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1Cl ZINC000009008296 557130515 /nfs/dbraw/zinc/13/05/15/557130515.db2.gz FLBGVXRGOGFFEF-HXUWFJFHSA-N 0 3 443.931 3.664 50 30 IHEAHN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000018069257 557234993 /nfs/dbraw/zinc/23/49/93/557234993.db2.gz RPZFCVKTPLFZJU-ZLNRFVROSA-N 0 3 425.444 3.618 50 30 IHEAHN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000100123869 557319228 /nfs/dbraw/zinc/31/92/28/557319228.db2.gz RPZFCVKTPLFZJU-ZRBLBEILSA-N 0 3 425.444 3.618 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccncc1 ZINC000102488503 557331911 /nfs/dbraw/zinc/33/19/11/557331911.db2.gz QUJKJPPNVBDXRQ-MOBKVPTQSA-N 0 3 437.540 3.632 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000102542618 557348325 /nfs/dbraw/zinc/34/83/25/557348325.db2.gz CIUVMKFDAHHRAB-MOBKVPTQSA-N 0 3 440.515 3.906 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000102542618 557348328 /nfs/dbraw/zinc/34/83/28/557348328.db2.gz CIUVMKFDAHHRAB-MOBKVPTQSA-N 0 3 440.515 3.906 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000102896016 557406431 /nfs/dbraw/zinc/40/64/31/557406431.db2.gz XUMUOHQRHSKIIH-MOBKVPTQSA-N 0 3 438.524 3.554 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000000921981 568637375 /nfs/dbraw/zinc/63/73/75/568637375.db2.gz PMFDKDQKMBDGBV-NRFANRHFSA-N 0 3 426.488 3.673 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccnc1 ZINC000008838349 569478294 /nfs/dbraw/zinc/47/82/94/569478294.db2.gz AOCIQALVMANBDT-JBCNATCCSA-N 0 3 449.507 3.600 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008919455 569486433 /nfs/dbraw/zinc/48/64/33/569486433.db2.gz GOGBKZAZMQZJGK-WOOAAIBNSA-N 0 3 443.887 3.622 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1OC ZINC000009007857 569496225 /nfs/dbraw/zinc/49/62/25/569496225.db2.gz QLTZOPTZYSVHNK-LFVOPCPISA-N 0 3 443.569 3.532 50 30 IHEAHN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000009232575 569513794 /nfs/dbraw/zinc/51/37/94/569513794.db2.gz WJEDZALXCNGPBU-YPAWHYETSA-N 0 3 440.415 3.518 50 30 IHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009271590 569517812 /nfs/dbraw/zinc/51/78/12/569517812.db2.gz BAOBBYTXZZYBIJ-HOGKFDNTSA-N 0 3 438.524 3.916 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccncc1 ZINC000012466027 520656375 /nfs/dbraw/zinc/65/63/75/520656375.db2.gz TWUCAWWJHXNKBT-QFIPXVFZSA-N 0 3 437.540 3.789 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)C2c2ccccc2[N+](=O)[O-])cc1 ZINC000078549939 520876668 /nfs/dbraw/zinc/87/66/68/520876668.db2.gz PDBDYNOKIOFMMU-HXUWFJFHSA-N 0 3 440.452 3.608 50 30 IHEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(C(C)C)cc1 ZINC000013692084 527605548 /nfs/dbraw/zinc/60/55/48/527605548.db2.gz QCQWYGDXYNDKTJ-QFIPXVFZSA-N 0 3 438.572 3.690 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000000913363 555582869 /nfs/dbraw/zinc/58/28/69/555582869.db2.gz LRVQOUPGVQTZNK-NRFANRHFSA-N 0 3 426.488 3.673 50 30 IHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCc1ccc(Cl)cc1 ZINC000032776980 556327295 /nfs/dbraw/zinc/32/72/95/556327295.db2.gz DEFOBQMHAUJTIE-UHFFFAOYSA-N 0 3 434.009 3.554 50 30 IHEAHN CN(CCCNC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1)Cc1ccccc1 ZINC000032766124 556332941 /nfs/dbraw/zinc/33/29/41/556332941.db2.gz VNJSRDAGPNFTRX-UHFFFAOYSA-N 0 3 447.539 3.661 50 30 IHEAHN N#Cc1c(COC(=O)C2CCN(c3cccc(OC(F)(F)F)c3)C2=O)cn2ccccc12 ZINC000032922177 556644800 /nfs/dbraw/zinc/64/48/00/556644800.db2.gz ZKQQLMNTZBZEHG-QGZVFWFLSA-N 0 3 443.381 3.806 50 30 IHEAHN N#Cc1c(COC(=O)C2CCN(c3cccc(OC(F)(F)F)c3)C2=O)cn2ccccc12 ZINC000032922179 556644833 /nfs/dbraw/zinc/64/48/33/556644833.db2.gz ZKQQLMNTZBZEHG-KRWDZBQOSA-N 0 3 443.381 3.806 50 30 IHEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1C ZINC000017138293 556669473 /nfs/dbraw/zinc/66/94/73/556669473.db2.gz LMRXIYALCUKKBL-QFIPXVFZSA-N 0 3 437.540 3.709 50 30 IHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000019358598 556745636 /nfs/dbraw/zinc/74/56/36/556745636.db2.gz RKNVEBPOTFZIDW-JOCHJYFZSA-N 0 3 438.499 3.839 50 30 IHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3)oc21 ZINC000020219818 557000005 /nfs/dbraw/zinc/00/00/05/557000005.db2.gz LBGVZAGWGQJRFC-NRFANRHFSA-N 0 3 434.492 3.971 50 30 IHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc2c(c1)CCC2 ZINC000032777086 557315849 /nfs/dbraw/zinc/31/58/49/557315849.db2.gz HVNDFXBMOFBNSU-UHFFFAOYSA-N 0 3 425.602 3.712 50 30 IHEAHN CC(C)Oc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102374350 557321280 /nfs/dbraw/zinc/32/12/80/557321280.db2.gz CSFGWLSBDAMEPS-NHFXJNLRSA-N 0 3 428.554 3.909 50 30 IHEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)n1 ZINC000102749447 557379196 /nfs/dbraw/zinc/37/91/96/557379196.db2.gz BILPTOOAGHFGSI-HOGKFDNTSA-N 0 3 436.556 3.590 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1 ZINC000102857031 557398853 /nfs/dbraw/zinc/39/88/53/557398853.db2.gz SCKUDFVSJVGQJB-MRJHHRETSA-N 0 3 426.513 3.750 50 30 IHEAHN C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN(C)C)c1 ZINC000016752559 568830396 /nfs/dbraw/zinc/83/03/96/568830396.db2.gz GUYKIKWAUHJQEX-JOCHJYFZSA-N 0 3 436.483 3.994 50 30 IHEAHN COc1cc2c(cc1OC)CN(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@H]13)CC2 ZINC000012885202 569305065 /nfs/dbraw/zinc/30/50/65/569305065.db2.gz RVNNKVFSKICXBT-ZUDIGSLISA-N 0 3 441.568 3.589 50 30 biogenic IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020057909 569332865 /nfs/dbraw/zinc/33/28/65/569332865.db2.gz JKZPMCHWJOYHEX-OAQYLSRUSA-N 0 3 437.496 3.823 50 30 IHEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)cc1Cl ZINC000020263049 569358513 /nfs/dbraw/zinc/35/85/13/569358513.db2.gz QKQPACQKTLFMJM-IBGZPJMESA-N 0 3 432.879 3.628 50 30 IHEAHN C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@H]1C2 ZINC000059409680 569461175 /nfs/dbraw/zinc/46/11/75/569461175.db2.gz COBUSKWZMSWAPG-JWGCJKGUSA-N 0 3 445.003 3.989 50 30 biogenic IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)o2)cc1 ZINC000004312200 569461922 /nfs/dbraw/zinc/46/19/22/569461922.db2.gz ALIRXFGENJHZGR-MRJHHRETSA-N 0 3 426.513 3.750 50 30 IHEAHN N#Cc1ccc(CN2CCC(N3CCN(c4cc(C(F)(F)F)ccn4)CC3)CC2)s1 ZINC000245039115 569497014 /nfs/dbraw/zinc/49/70/14/569497014.db2.gz OFUPALWUAGDTOJ-UHFFFAOYSA-N 0 3 435.519 3.820 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1 ZINC000020229974 519017916 /nfs/dbraw/zinc/01/79/16/519017916.db2.gz PPZJLXZYCRORPL-HXUWFJFHSA-N 0 3 426.538 3.843 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccn1 ZINC000008740902 520652245 /nfs/dbraw/zinc/65/22/45/520652245.db2.gz PYBAEZZTEJNHSD-HOGKFDNTSA-N 0 3 437.540 3.632 50 30 IHEAHN COc1ccc(-c2csc(-c3c(O)cn(-c4ccc(N(C)C)cc4)c3N)n2)cc1OC ZINC000013692877 523162178 /nfs/dbraw/zinc/16/21/78/523162178.db2.gz QSOOJEAYHLLZOD-UHFFFAOYSA-N 0 3 436.537 3.610 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102437298 523372110 /nfs/dbraw/zinc/37/21/10/523372110.db2.gz JRGKTUKHXNSBGM-YDJIHCHBSA-N 0 3 428.916 3.722 50 30 IHEAHN N#Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000229941866 556411743 /nfs/dbraw/zinc/41/17/43/556411743.db2.gz GMUJGWHJIQSGGT-BHDDXSALSA-N 0 3 440.415 3.518 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1F ZINC000015228442 556512742 /nfs/dbraw/zinc/51/27/42/556512742.db2.gz GYNYCLXIHBSWGC-HXUWFJFHSA-N 0 3 430.451 3.503 50 30 IHEAHN C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C[C@@H](O)COc1ccc(C#N)cc1)OCCO3 ZINC000032900871 556534973 /nfs/dbraw/zinc/53/49/73/556534973.db2.gz HHNPPGPJEGHUBY-AZUAARDMSA-N 0 3 434.536 3.958 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1 ZINC000016699794 556629528 /nfs/dbraw/zinc/62/95/28/556629528.db2.gz MJYWBTHODORLSR-NRFANRHFSA-N 0 3 426.488 3.754 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1F ZINC000016729153 556631088 /nfs/dbraw/zinc/63/10/88/556631088.db2.gz FRDCOPPXUJRMEB-OAQYLSRUSA-N 0 3 426.488 3.673 50 30 IHEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)ccc1OC(C)C ZINC000019938367 556952238 /nfs/dbraw/zinc/95/22/38/556952238.db2.gz CMACICZABRVAQT-JOCHJYFZSA-N 0 3 437.540 3.707 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1Cl ZINC000020233985 557002057 /nfs/dbraw/zinc/00/20/57/557002057.db2.gz SCCXDBWYHDCKKD-SFHVURJKSA-N 0 3 434.945 3.940 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccnc2)cc1 ZINC000020391801 557012593 /nfs/dbraw/zinc/01/25/93/557012593.db2.gz LAYCMJXVRDRWTB-QFIPXVFZSA-N 0 3 435.524 3.567 50 30 IHEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)s1 ZINC000102543906 557348634 /nfs/dbraw/zinc/34/86/34/557348634.db2.gz UPCMLWBCNSLIHH-GROYHEBESA-N 0 3 433.961 3.787 50 30 IHEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1C ZINC000102519771 557351448 /nfs/dbraw/zinc/35/14/48/557351448.db2.gz BEHSMFBERMLQCK-HOGKFDNTSA-N 0 3 437.540 3.552 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccn2)cc1 ZINC000102729969 557370851 /nfs/dbraw/zinc/37/08/51/557370851.db2.gz IGBCIVNQILLAEF-HOGKFDNTSA-N 0 3 437.540 3.634 50 30 IHEAHN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3F)ccc2O1 ZINC000102735335 557372893 /nfs/dbraw/zinc/37/28/93/557372893.db2.gz MHEYQQHXVLVCBM-NYSCORLISA-N 0 3 438.499 3.523 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl ZINC000102931814 557413060 /nfs/dbraw/zinc/41/30/60/557413060.db2.gz NNKHEQQGXMUUAR-WOOAAIBNSA-N 0 3 432.904 3.623 50 30 IHEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000017145556 563021394 /nfs/dbraw/zinc/02/13/94/563021394.db2.gz VLXGEFLSPPNMQZ-IBGZPJMESA-N 0 3 432.879 3.628 50 30 IHEAHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@@H]3C2=O)c1 ZINC000137885879 568894416 /nfs/dbraw/zinc/89/44/16/568894416.db2.gz HKOMONGSAWTIIM-RJGXRXQPSA-N 0 3 425.444 3.618 50 30 IHEAHN Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)CC2)cc1C ZINC000082051409 569304780 /nfs/dbraw/zinc/30/47/80/569304780.db2.gz SIYYOCXGINPJHS-OHUMUTJISA-N 0 3 438.612 3.952 50 30 biogenic IHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020192419 569355786 /nfs/dbraw/zinc/35/57/86/569355786.db2.gz FTGIDVOQTWCKSO-JOCHJYFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccco1 ZINC000020219847 569356832 /nfs/dbraw/zinc/35/68/32/569356832.db2.gz JNUHQLORIBJJGA-FQEVSTJZSA-N 0 3 438.480 3.955 50 30 IHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020264104 569358505 /nfs/dbraw/zinc/35/85/05/569358505.db2.gz NBZMRDOMWDUKIO-OAQYLSRUSA-N 0 3 442.512 3.607 50 30 IHEAHN COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000008988182 569494867 /nfs/dbraw/zinc/49/48/67/569494867.db2.gz LUJJYZDACSSRHS-MOBKVPTQSA-N 0 3 434.492 3.815 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(F)cc1 ZINC000009008158 569496157 /nfs/dbraw/zinc/49/61/57/569496157.db2.gz NDIBIGSHZRGCSM-SELCWUDQSA-N 0 3 431.533 3.663 50 30 IHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3cccs3)oc21 ZINC000009008543 569496404 /nfs/dbraw/zinc/49/64/04/569496404.db2.gz OJKCUJBISDGNPH-WOOAAIBNSA-N 0 3 440.521 3.876 50 30 IHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009065062 569499641 /nfs/dbraw/zinc/49/96/41/569499641.db2.gz UONCUVPUNTYCAH-HOGKFDNTSA-N 0 3 440.515 3.988 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009065062 569499642 /nfs/dbraw/zinc/49/96/42/569499642.db2.gz UONCUVPUNTYCAH-HOGKFDNTSA-N 0 3 440.515 3.988 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2F)cc1 ZINC000009241027 569514583 /nfs/dbraw/zinc/51/45/83/569514583.db2.gz IIQGJPJARNVJRG-MOBKVPTQSA-N 0 3 440.515 3.988 50 30 IHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(C)o3)oc21 ZINC000009240872 569514624 /nfs/dbraw/zinc/51/46/24/569514624.db2.gz RYVVLOGTCUPDNN-YDJIHCHBSA-N 0 3 438.480 3.716 50 30 IHEAHN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000009245751 569515407 /nfs/dbraw/zinc/51/54/07/569515407.db2.gz BKNRGHOFCJLHCZ-QFIPXVFZSA-N 0 3 437.540 3.646 50 30 IHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000009350702 569524857 /nfs/dbraw/zinc/52/48/57/569524857.db2.gz QOGAEDOTRDVKKY-JOCHJYFZSA-N 0 3 437.540 3.791 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019787387 520654895 /nfs/dbraw/zinc/65/48/95/520654895.db2.gz PSNYJOBKLQGMBG-WOOPDLCSSA-N 0 3 449.507 3.915 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)cc1 ZINC000013451317 520658383 /nfs/dbraw/zinc/65/83/83/520658383.db2.gz KXLCSMJGUKEIOW-JOCHJYFZSA-N 0 3 438.524 3.629 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)cc1 ZINC000013451317 520658392 /nfs/dbraw/zinc/65/83/92/520658392.db2.gz KXLCSMJGUKEIOW-JOCHJYFZSA-N 0 3 438.524 3.629 50 30 IHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)o1 ZINC000017180710 556672049 /nfs/dbraw/zinc/67/20/49/556672049.db2.gz PLOXLVMXQJHVRQ-NRFANRHFSA-N 0 3 426.513 3.905 50 30 IHEAHN Cc1ccc(C)c(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)CC2)c1 ZINC000061997601 556763742 /nfs/dbraw/zinc/76/37/42/556763742.db2.gz KYEMKRFJBAWDNL-ZOEPIQPZSA-N 0 3 438.612 3.952 50 30 biogenic IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000019898827 556941333 /nfs/dbraw/zinc/94/13/33/556941333.db2.gz SZBLWUMUPLXOQD-NRFANRHFSA-N 0 3 426.488 3.754 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000019898827 556941337 /nfs/dbraw/zinc/94/13/37/556941337.db2.gz SZBLWUMUPLXOQD-NRFANRHFSA-N 0 3 426.488 3.754 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccnc1 ZINC000019957359 556954983 /nfs/dbraw/zinc/95/49/83/556954983.db2.gz LGMGEKNUXNLDGK-JOCHJYFZSA-N 0 3 437.540 3.789 50 30 IHEAHN COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020150055 556991229 /nfs/dbraw/zinc/99/12/29/556991229.db2.gz LALHJRMKPVFVFG-JOCHJYFZSA-N 0 3 434.492 3.971 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1Cl ZINC000102514695 557350758 /nfs/dbraw/zinc/35/07/58/557350758.db2.gz KLIJEYKCWKFUBR-YDJIHCHBSA-N 0 3 446.906 3.861 50 30 IHEAHN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102697343 557365085 /nfs/dbraw/zinc/36/50/85/557365085.db2.gz YJHGEIVCATZRBB-NHFXJNLRSA-N 0 3 428.916 3.722 50 30 IHEAHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@H]3C2=O)c1 ZINC000102760046 557384153 /nfs/dbraw/zinc/38/41/53/557384153.db2.gz HKOMONGSAWTIIM-DNVJHFABSA-N 0 3 425.444 3.618 50 30 IHEAHN N#Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000102762742 557385475 /nfs/dbraw/zinc/38/54/75/557385475.db2.gz GMUJGWHJIQSGGT-FDFHNCONSA-N 0 3 440.415 3.518 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccncc2)cc1 ZINC000102893362 557405867 /nfs/dbraw/zinc/40/58/67/557405867.db2.gz FTIQVYCKIDGPRW-HOGKFDNTSA-N 0 3 437.540 3.634 50 30 IHEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102932598 557412987 /nfs/dbraw/zinc/41/29/87/557412987.db2.gz DYHSHCNEQQRDRU-GROYHEBESA-N 0 3 433.961 3.787 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C)cc1 ZINC000006785248 568985827 /nfs/dbraw/zinc/98/58/27/568985827.db2.gz DVZLXSIVHJWYSF-WOOAAIBNSA-N 0 3 427.570 3.832 50 30 IHEAHN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCc3ccccc3)C[C@@H]12 ZINC000169679277 568990851 /nfs/dbraw/zinc/99/08/51/568990851.db2.gz LHIMMLBBKMPFKV-GGAORHGYSA-N 0 3 443.513 3.913 50 30 IHEAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1cc([N+](=O)[O-])ccc1Sc1nc[nH]n1 ZINC000328590763 569316961 /nfs/dbraw/zinc/31/69/61/569316961.db2.gz YBJCZDBYDXPBRR-UHFFFAOYSA-N 0 3 438.513 3.833 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000020130438 569335259 /nfs/dbraw/zinc/33/52/59/569335259.db2.gz MYHQTFDOGYOUAX-OAQYLSRUSA-N 0 3 437.496 3.823 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020219458 569356783 /nfs/dbraw/zinc/35/67/83/569356783.db2.gz PPSHPMWVJYMYMU-OAQYLSRUSA-N 0 3 426.513 3.987 50 30 IHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020263845 569358525 /nfs/dbraw/zinc/35/85/25/569358525.db2.gz ICDZZZDJZJFCNK-HXUWFJFHSA-N 0 3 426.538 3.843 50 30 IHEAHN CC(C)(C)OC(=O)N[C@@H]1CN(CCC(=O)Nc2ccc(C#N)cc2)C[C@H]1c1ccccc1 ZINC000225733777 569407716 /nfs/dbraw/zinc/40/77/16/569407716.db2.gz ZLESLQFNWVOQAY-FCHUYYIVSA-N 0 3 434.540 3.880 50 30 IHEAHN Cc1ccc(C)c(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)CC2)c1 ZINC000059415266 569461292 /nfs/dbraw/zinc/46/12/92/569461292.db2.gz KYEMKRFJBAWDNL-UDAYZQTFSA-N 0 3 438.612 3.952 50 30 biogenic IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1 ZINC000009232963 569513821 /nfs/dbraw/zinc/51/38/21/569513821.db2.gz AJXGBSORLRINRZ-LFVOPCPISA-N 0 3 443.569 3.532 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccn1 ZINC000013711749 520657239 /nfs/dbraw/zinc/65/72/39/520657239.db2.gz WQNKJRWKBKRGKQ-QFIPXVFZSA-N 0 3 437.540 3.789 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1Cl ZINC000012416268 520873152 /nfs/dbraw/zinc/87/31/52/520873152.db2.gz LOIHRKARDAMNRC-LJQANCHMSA-N 0 3 432.904 3.862 50 30 IHEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)ccc1OC(C)C ZINC000013451518 526199372 /nfs/dbraw/zinc/19/93/72/526199372.db2.gz PIBHIYMDOAOOAH-QFIPXVFZSA-N 0 3 437.540 3.707 50 30 IHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000016700326 556629706 /nfs/dbraw/zinc/62/97/06/556629706.db2.gz IYKKERYJQCBCJR-QFIPXVFZSA-N 0 3 438.524 3.542 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020132191 556987856 /nfs/dbraw/zinc/98/78/56/556987856.db2.gz MDOPFPSROPDHKI-JOCHJYFZSA-N 0 3 434.492 3.971 50 30 IHEAHN COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCN(C)C ZINC000020133772 556988254 /nfs/dbraw/zinc/98/82/54/556988254.db2.gz QMPNLMKNJBCRFV-JOCHJYFZSA-N 0 3 434.492 3.971 50 30 IHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3)oc21 ZINC000020219817 556999963 /nfs/dbraw/zinc/99/99/63/556999963.db2.gz LBGVZAGWGQJRFC-OAQYLSRUSA-N 0 3 434.492 3.971 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cc(OC)ccc1OC ZINC000020265483 557004261 /nfs/dbraw/zinc/00/42/61/557004261.db2.gz VWZSMCZGBCXRKV-FQEVSTJZSA-N 0 3 444.553 3.685 50 30 IHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000102690884 557364341 /nfs/dbraw/zinc/36/43/41/557364341.db2.gz QNYDQIPPSWHNMJ-MOBKVPTQSA-N 0 3 440.515 3.986 50 30 IHEAHN CCOC(=O)c1c(NC(=O)COc2ccccc2C#N)sc2c1CC(C)(C)NC2(C)C ZINC000015940594 563019289 /nfs/dbraw/zinc/01/92/89/563019289.db2.gz FKOCGWKIXOGBBA-UHFFFAOYSA-N 0 3 441.553 3.973 50 30 IHEAHN COc1ccc2[nH]c3c(ncn(/N=C/c4ccc(OC)c(CN5CCCCC5)c4)c3=O)c2c1 ZINC000002288468 569264100 /nfs/dbraw/zinc/26/41/00/569264100.db2.gz LVLMJXDGVGBELZ-MZJWZYIUSA-N 0 3 445.523 3.763 50 30 IHEAHN COc1ccc(OCC(=O)N2CCC[C@]3(C2)Nc2cccnc2N=C3NC2CCCC2)cc1 ZINC000096309823 569392497 /nfs/dbraw/zinc/39/24/97/569392497.db2.gz ZFWGWSKPFTVTCW-RUZDIDTESA-N 0 3 449.555 3.709 50 30 biogenic IHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3cccs3)oc21 ZINC000009008542 569496355 /nfs/dbraw/zinc/49/63/55/569496355.db2.gz OJKCUJBISDGNPH-LFVOPCPISA-N 0 3 440.521 3.876 50 30 IHEAHN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1[N+](=O)[O-] ZINC000009380459 569527882 /nfs/dbraw/zinc/52/78/82/569527882.db2.gz JABRPSCQFDFUMC-SFHVURJKSA-N 0 3 425.397 3.881 50 30 IHEAHN C=CCOC[C@H](O)CN(CCCOC)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036313027 518991784 /nfs/dbraw/zinc/99/17/84/518991784.db2.gz KEVMWGWPMNVMEW-JOCHJYFZSA-N 0 3 443.588 3.734 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccs1 ZINC000024334280 520659380 /nfs/dbraw/zinc/65/93/80/520659380.db2.gz VQHGKSUXXBYJLE-YCRPNKLZSA-N 0 3 440.565 3.992 50 30 IHEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)c1 ZINC000013127757 525782103 /nfs/dbraw/zinc/78/21/03/525782103.db2.gz IFKPBNINGRHWGB-HXUWFJFHSA-N 0 3 428.916 3.879 50 30 IHEAHN O=C(c1ccccc1Br)C(C(=S)[N-]Cc1ccco1)[n+]1cccc(CO)c1 ZINC000020888041 527589830 /nfs/dbraw/zinc/58/98/30/527589830.db2.gz PFZQRQFHAXUQQX-UHFFFAOYSA-O 0 3 446.346 3.551 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)ccc1OC ZINC000019943676 556953773 /nfs/dbraw/zinc/95/37/73/556953773.db2.gz MTVLYBYVDHDCIM-JOCHJYFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)ccc1OC ZINC000019943673 556953921 /nfs/dbraw/zinc/95/39/21/556953921.db2.gz MTVLYBYVDHDCIM-QFIPXVFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1 ZINC000019949002 556954590 /nfs/dbraw/zinc/95/45/90/556954590.db2.gz QGBFRYXCKFYGNE-LJQANCHMSA-N 0 3 443.341 3.979 50 30 IHEAHN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102169906 557314019 /nfs/dbraw/zinc/31/40/19/557314019.db2.gz NUWKPBJRAFOJOU-HOGKFDNTSA-N 0 3 440.515 3.844 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1 ZINC000102517949 557351088 /nfs/dbraw/zinc/35/10/88/557351088.db2.gz WFUZIACCNGJXOT-MOBKVPTQSA-N 0 3 440.515 3.988 50 30 IHEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1C ZINC000102519763 557351411 /nfs/dbraw/zinc/35/14/11/557351411.db2.gz BEHSMFBERMLQCK-MOBKVPTQSA-N 0 3 437.540 3.552 50 30 IHEAHN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3F)ccc2O1 ZINC000102735342 557372817 /nfs/dbraw/zinc/37/28/17/557372817.db2.gz MHEYQQHXVLVCBM-IXBTYZTBSA-N 0 3 438.499 3.523 50 30 IHEAHN COc1ccccc1[C@H]1C(C(=O)c2c[nH]c3ccccc23)=C(O)C(=O)N1CCCN(C)C ZINC000102751215 557382862 /nfs/dbraw/zinc/38/28/62/557382862.db2.gz RQUBXEFUEGHOOH-MOBKVPTQSA-N 0 3 433.508 3.550 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1Cl ZINC000102930917 557412700 /nfs/dbraw/zinc/41/27/00/557412700.db2.gz SMVJMSOXVWLXFP-NHFXJNLRSA-N 0 3 428.916 3.722 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1Cl ZINC000017123487 563021317 /nfs/dbraw/zinc/02/13/17/563021317.db2.gz HNHACOBFDYIYEL-LJQANCHMSA-N 0 3 432.904 3.780 50 30 IHEAHN Cc1ccccc1N1CCN([C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)CC1 ZINC000020385566 568855851 /nfs/dbraw/zinc/85/58/51/568855851.db2.gz HAYCHBOPPMOQNU-SANMLTNESA-N 0 3 431.624 3.904 50 30 IHEAHN Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 ZINC000009067605 568927595 /nfs/dbraw/zinc/92/75/95/568927595.db2.gz GHKDGPYLYOVATO-QFIPXVFZSA-N 0 3 437.540 3.565 50 30 biogenic IHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000006783488 568985219 /nfs/dbraw/zinc/98/52/19/568985219.db2.gz LVTBDBFQBFVJSO-JBCNATCCSA-N 0 3 426.513 3.832 50 30 IHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020263812 569358498 /nfs/dbraw/zinc/35/84/98/569358498.db2.gz JYMXDSPBPQNDRH-OAQYLSRUSA-N 0 3 426.513 3.989 50 30 IHEAHN COc1cccc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(F)cc3)oc21 ZINC000008902131 569484426 /nfs/dbraw/zinc/48/44/26/569484426.db2.gz ACMWODPQKUSPPV-YDJIHCHBSA-N 0 3 438.455 3.564 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009271417 569517723 /nfs/dbraw/zinc/51/77/23/569517723.db2.gz FWTBFNZNURRRLQ-JBCNATCCSA-N 0 3 449.463 3.714 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)cc1 ZINC000009271611 569517870 /nfs/dbraw/zinc/51/78/70/569517870.db2.gz SVOLWZTWELNKMG-WOOAAIBNSA-N 0 3 443.569 3.532 50 30 IHEAHN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCc3ccccc3)C[C@H]12 ZINC000035871974 518930803 /nfs/dbraw/zinc/93/08/03/518930803.db2.gz LHIMMLBBKMPFKV-JTHBVZDNSA-N 0 3 443.513 3.913 50 30 IHEAHN C=CCn1c(CNC(=O)c2ccccc2C(F)(F)F)nnc1SCCN1CCCC1 ZINC000012190342 519182287 /nfs/dbraw/zinc/18/22/87/519182287.db2.gz QVWPCKVUJMROGL-UHFFFAOYSA-N 0 3 439.507 3.601 50 30 IHEAHN CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](CNC(=O)c3cc4ccccc4[nH]3)C2)s1 ZINC000012430323 519331047 /nfs/dbraw/zinc/33/10/47/519331047.db2.gz IERODDQSPCVRDK-SFHVURJKSA-N 0 3 435.593 3.994 50 30 IHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009234648 520465715 /nfs/dbraw/zinc/46/57/15/520465715.db2.gz XRUDIGILMXURTH-HOGKFDNTSA-N 0 3 440.515 3.988 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1 ZINC000102515751 520651584 /nfs/dbraw/zinc/65/15/84/520651584.db2.gz NFRIOPYFNDGANS-JBCNATCCSA-N 0 3 426.488 3.598 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(F)cc1 ZINC000020149929 520660093 /nfs/dbraw/zinc/66/00/93/520660093.db2.gz OMVBDXVCJUNQMK-SFHVURJKSA-N 0 3 431.533 3.819 50 30 IHEAHN COc1ccc(C(=O)N2CCCC2)cc1NC(=O)C(C#N)c1nc2cc(F)ccc2s1 ZINC000095453864 523628858 /nfs/dbraw/zinc/62/88/58/523628858.db2.gz DDTWAVYQRIEVJX-HNNXBMFYSA-N 0 3 438.484 3.926 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019787498 556914149 /nfs/dbraw/zinc/91/41/49/556914149.db2.gz ARPBWAAKMACFGF-SJNBJEQYSA-N 0 3 449.507 3.915 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)cc1 ZINC000019898829 556941352 /nfs/dbraw/zinc/94/13/52/556941352.db2.gz SZBLWUMUPLXOQD-OAQYLSRUSA-N 0 3 426.488 3.754 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)cc1 ZINC000019898829 556941357 /nfs/dbraw/zinc/94/13/57/556941357.db2.gz SZBLWUMUPLXOQD-OAQYLSRUSA-N 0 3 426.488 3.754 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccco1 ZINC000019956660 556954901 /nfs/dbraw/zinc/95/49/01/556954901.db2.gz PLDGJUFWBRDXBZ-NRFANRHFSA-N 0 3 426.513 3.987 50 30 IHEAHN COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000019973989 556956746 /nfs/dbraw/zinc/95/67/46/556956746.db2.gz ZDLLNMQKDPHORB-JOCHJYFZSA-N 0 3 438.524 3.548 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020132205 556987777 /nfs/dbraw/zinc/98/77/77/556987777.db2.gz RYDVOZCPAJIIEG-QFIPXVFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020134968 556988224 /nfs/dbraw/zinc/98/82/24/556988224.db2.gz ZKUPCXVXRAMJDZ-HXUWFJFHSA-N 0 3 441.459 3.654 50 30 IHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020229870 557001675 /nfs/dbraw/zinc/00/16/75/557001675.db2.gz LBTSSCPSXMMBJP-QFIPXVFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102539187 557346678 /nfs/dbraw/zinc/34/66/78/557346678.db2.gz CVAIVAPPGKCPLA-JBCNATCCSA-N 0 3 426.488 3.598 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1 ZINC000102515758 557350709 /nfs/dbraw/zinc/35/07/09/557350709.db2.gz NFRIOPYFNDGANS-MRJHHRETSA-N 0 3 426.488 3.598 50 30 IHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1 ZINC000102553354 557358481 /nfs/dbraw/zinc/35/84/81/557358481.db2.gz DSEMJFSTWYFXNB-MOBKVPTQSA-N 0 3 437.540 3.634 50 30 IHEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c1 ZINC000102690876 557364244 /nfs/dbraw/zinc/36/42/44/557364244.db2.gz KMJZLEQSAAIUOI-LFVOPCPISA-N 0 3 449.334 3.985 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000102878849 557407028 /nfs/dbraw/zinc/40/70/28/557407028.db2.gz PZXNYCOSTFZIGW-JBCNATCCSA-N 0 3 426.488 3.516 50 30 IHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020264205 563024253 /nfs/dbraw/zinc/02/42/53/563024253.db2.gz CJXDIVARYRNKBS-NRFANRHFSA-N 0 3 426.513 3.989 50 30 IHEAHN C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1ccccc1OC(F)(F)F)C2 ZINC000014537825 568781509 /nfs/dbraw/zinc/78/15/09/568781509.db2.gz KBUNBTCZRSEIHK-KRWDZBQOSA-N 0 3 448.489 3.851 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020262950 569358479 /nfs/dbraw/zinc/35/84/79/569358479.db2.gz DOBYHARDVNLNPH-JOCHJYFZSA-N 0 3 438.524 3.542 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020262947 569358530 /nfs/dbraw/zinc/35/85/30/569358530.db2.gz DOBYHARDVNLNPH-QFIPXVFZSA-N 0 3 438.524 3.542 50 30 IHEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000059410099 569461228 /nfs/dbraw/zinc/46/12/28/569461228.db2.gz DCWPIVNDHLQYHM-XHWGUPKXSA-N 0 3 445.003 3.987 50 30 biogenic IHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000009041818 569497566 /nfs/dbraw/zinc/49/75/66/569497566.db2.gz ZGYNSHSDZAREQR-MOBKVPTQSA-N 0 3 440.515 3.988 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009041818 569497567 /nfs/dbraw/zinc/49/75/67/569497567.db2.gz ZGYNSHSDZAREQR-MOBKVPTQSA-N 0 3 440.515 3.988 50 30 IHEAHN N#Cc1ccc(CN2CCC(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)s1 ZINC000245187568 569498206 /nfs/dbraw/zinc/49/82/06/569498206.db2.gz ZOQLCSNWZPMSBW-UHFFFAOYSA-N 0 3 435.519 3.820 50 30 IHEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c1 ZINC000009235185 569514065 /nfs/dbraw/zinc/51/40/65/569514065.db2.gz NKHLHXVVNFZARR-NHFXJNLRSA-N 0 3 428.916 3.722 50 30 IHEAHN COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCN(C)C ZINC000009329063 569522890 /nfs/dbraw/zinc/52/28/90/569522890.db2.gz RLEBMEHILIAGIC-QFIPXVFZSA-N 0 3 438.524 3.622 50 30 IHEAHN C=CCN1C2=C(C(=O)N(CCN3CCCCC3)C2)[C@@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000035834581 518855592 /nfs/dbraw/zinc/85/55/92/518855592.db2.gz AJXKCEWLUXCMOP-HXUWFJFHSA-N 0 3 448.489 3.540 50 30 IHEAHN C=CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCSCC1)CC(C)C ZINC000036249929 518986898 /nfs/dbraw/zinc/98/68/98/518986898.db2.gz UPFNJCXHIHCPPJ-NRFANRHFSA-N 0 3 445.629 3.916 50 30 IHEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000008744124 524109367 /nfs/dbraw/zinc/10/93/67/524109367.db2.gz CIWWOIIKMRNQIJ-OAQYLSRUSA-N 0 3 438.524 3.542 50 30 IHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cnn1-c1ccccc1 ZINC000102873643 525513247 /nfs/dbraw/zinc/51/32/47/525513247.db2.gz FELHINBSEBGECH-AYWGPLOBSA-N 0 3 444.535 3.554 50 30 IHEAHN COc1ccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000013726088 556719367 /nfs/dbraw/zinc/71/93/67/556719367.db2.gz HSHRNTRVJKFLNN-JOCHJYFZSA-N 0 3 433.508 3.707 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1OC ZINC000019771402 556913100 /nfs/dbraw/zinc/91/31/00/556913100.db2.gz HJUWBOSFWNIAKW-JOCHJYFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cccc(Cl)c1 ZINC000019880037 556936920 /nfs/dbraw/zinc/93/69/20/556936920.db2.gz VLQNWYOGFMIFEE-HXUWFJFHSA-N 0 3 442.899 3.599 50 30 IHEAHN Cc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000020149910 556990913 /nfs/dbraw/zinc/99/09/13/556990913.db2.gz GXYLUWPAEGGKSI-QFIPXVFZSA-N 0 3 448.523 3.612 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccncc1 ZINC000020219839 556999950 /nfs/dbraw/zinc/99/99/50/556999950.db2.gz BPAFNMIAJWVRNE-NRFANRHFSA-N 0 3 449.507 3.757 50 30 IHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020264690 557004339 /nfs/dbraw/zinc/00/43/39/557004339.db2.gz LNXVWONZZQOYKP-OAQYLSRUSA-N 0 3 426.513 3.907 50 30 IHEAHN N#Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000018038351 557232238 /nfs/dbraw/zinc/23/22/38/557232238.db2.gz GMUJGWHJIQSGGT-BHIFYINESA-N 0 3 440.415 3.518 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000101287307 557268021 /nfs/dbraw/zinc/26/80/21/557268021.db2.gz XEFBMOBEGUPPQZ-ZHHPLPSFSA-N 0 3 434.536 3.933 50 30 IHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000101313305 557272161 /nfs/dbraw/zinc/27/21/61/557272161.db2.gz NKYWJRVVLLUPOK-AYWGPLOBSA-N 0 3 434.536 3.933 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102535654 557344852 /nfs/dbraw/zinc/34/48/52/557344852.db2.gz QHQKHTXYZWHJEZ-AGGMBTAESA-N 0 3 437.496 3.667 50 30 IHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000102560220 557358894 /nfs/dbraw/zinc/35/88/94/557358894.db2.gz JJGIUEABQOUDIC-MOBKVPTQSA-N 0 3 437.540 3.634 50 30 IHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1 ZINC000102691412 557364163 /nfs/dbraw/zinc/36/41/63/557364163.db2.gz VSXXXJAPVZWJKL-HOGKFDNTSA-N 0 3 440.515 3.986 50 30 IHEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102701204 557365795 /nfs/dbraw/zinc/36/57/95/557365795.db2.gz NODOOUHVAZMGJF-HOGKFDNTSA-N 0 3 436.552 3.976 50 30 IHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1 ZINC000102735211 557373009 /nfs/dbraw/zinc/37/30/09/557373009.db2.gz IMQBSICSUQQALS-NHFXJNLRSA-N 0 3 428.554 3.909 50 30 IHEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)n1 ZINC000102749445 557379154 /nfs/dbraw/zinc/37/91/54/557379154.db2.gz BILPTOOAGHFGSI-MOBKVPTQSA-N 0 3 436.556 3.590 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102860449 557401058 /nfs/dbraw/zinc/40/10/58/557401058.db2.gz YGXDYFUKERSEOX-MRJHHRETSA-N 0 3 449.463 3.714 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccncc2)cc1 ZINC000102893360 557405696 /nfs/dbraw/zinc/40/56/96/557405696.db2.gz FTIQVYCKIDGPRW-MOBKVPTQSA-N 0 3 437.540 3.634 50 30 IHEAHN COc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1 ZINC000002329087 562927017 /nfs/dbraw/zinc/92/70/17/562927017.db2.gz WPYCEJIKZSSNAZ-GOSISDBHSA-N 0 3 445.523 3.524 50 30 aggregator IHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000013127686 562984915 /nfs/dbraw/zinc/98/49/15/562984915.db2.gz GGEWYUXMAVCFLA-JOCHJYFZSA-N 0 3 438.499 3.921 50 30 IHEAHN C[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@]23[C@H]2O[C@@]2(C)CC[C@H]13 ZINC000253487717 569283080 /nfs/dbraw/zinc/28/30/80/569283080.db2.gz ONGHYEJNIVIJGS-KJISOHJZSA-N 0 3 445.003 3.987 50 30 IHEAHN Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)CC2)cc1C ZINC000082051412 569304793 /nfs/dbraw/zinc/30/47/93/569304793.db2.gz SIYYOCXGINPJHS-CKBNKYMLSA-N 0 3 438.612 3.952 50 30 biogenic IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020219457 569356804 /nfs/dbraw/zinc/35/68/04/569356804.db2.gz PPSHPMWVJYMYMU-NRFANRHFSA-N 0 3 426.513 3.987 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C)cc1 ZINC000020308033 569359475 /nfs/dbraw/zinc/35/94/75/569359475.db2.gz DGMJAHXAVALJEN-IBGZPJMESA-N 0 3 427.570 3.988 50 30 IHEAHN COc1ccc(OCC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1 ZINC000096309731 569392519 /nfs/dbraw/zinc/39/25/19/569392519.db2.gz KQIBKPVWKQLKEN-UHFFFAOYSA-N 0 3 449.555 3.709 50 30 biogenic IHEAHN Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@H]34)CC2)cc1C ZINC000059415286 569461314 /nfs/dbraw/zinc/46/13/14/569461314.db2.gz SIYYOCXGINPJHS-PGWRCXFVSA-N 0 3 438.612 3.952 50 30 biogenic IHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCc1nc2sc(C)c(C)c2c(=O)[nH]1 ZINC000008752009 569473500 /nfs/dbraw/zinc/47/35/00/569473500.db2.gz PMXZCCVDRFMNRZ-UHFFFAOYSA-N 0 3 444.630 3.700 50 30 IHEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)s1 ZINC000008838071 569478278 /nfs/dbraw/zinc/47/82/78/569478278.db2.gz HCKFGPOWFAZIDP-QGZVFWFLSA-N 0 3 433.961 3.943 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(OC)c1OC ZINC000009045012 569498095 /nfs/dbraw/zinc/49/80/95/569498095.db2.gz QYTDJLCGMLWSAY-LFVOPCPISA-N 0 3 444.553 3.529 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2F)cc1 ZINC000009241025 569514631 /nfs/dbraw/zinc/51/46/31/569514631.db2.gz IIQGJPJARNVJRG-HOGKFDNTSA-N 0 3 440.515 3.988 50 30 IHEAHN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3F)ccc2O1 ZINC000009312894 569521959 /nfs/dbraw/zinc/52/19/59/569521959.db2.gz IZMLMGSOXFHLBE-QRQCRPRQSA-N 0 3 438.499 3.679 50 30 IHEAHN COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)C(=O)C(=O)N1CCN(C)C ZINC000009329064 569522872 /nfs/dbraw/zinc/52/28/72/569522872.db2.gz RLEBMEHILIAGIC-JOCHJYFZSA-N 0 3 438.524 3.622 50 30 IHEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)c1 ZINC000009353142 569524852 /nfs/dbraw/zinc/52/48/52/569524852.db2.gz MKRXHTVFDKBDIC-JOCHJYFZSA-N 0 3 447.491 3.569 50 30 IHEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)c1 ZINC000009353151 569524890 /nfs/dbraw/zinc/52/48/90/569524890.db2.gz MKRXHTVFDKBDIC-QFIPXVFZSA-N 0 3 447.491 3.569 50 30 IHEAHN CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3cccc(O)c3)CC2)C1=O ZINC000012098202 519343094 /nfs/dbraw/zinc/34/30/94/519343094.db2.gz OOCFUQCSHUEVGS-HHHXNRCGSA-N 0 3 445.563 3.551 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000012438456 520657379 /nfs/dbraw/zinc/65/73/79/520657379.db2.gz MLCNVOJRTLKANY-QFIPXVFZSA-N 0 3 438.524 3.629 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000012438456 520657388 /nfs/dbraw/zinc/65/73/88/520657388.db2.gz MLCNVOJRTLKANY-QFIPXVFZSA-N 0 3 438.524 3.629 50 30 IHEAHN C[C@H]1Oc2ccccc2C=C1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCCN(C)C ZINC000013131055 525064910 /nfs/dbraw/zinc/06/49/10/525064910.db2.gz ASUQNNFOHVBDDZ-HXOBKFHXSA-N 0 3 432.520 3.708 50 30 IHEAHN Cn1ccnc1C[C@@H]1CCCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000089761408 527441826 /nfs/dbraw/zinc/44/18/26/527441826.db2.gz HCUIHPZPPUNMBG-KRWDZBQOSA-N 0 3 425.602 3.905 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009380231 556287247 /nfs/dbraw/zinc/28/72/47/556287247.db2.gz RNKBLXUEHMLNRR-ZVQQDINOSA-N 0 3 449.507 3.915 50 30 IHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCc1ccccc1Cl ZINC000032776997 556327146 /nfs/dbraw/zinc/32/71/46/556327146.db2.gz BGVQVULGFAEYDG-UHFFFAOYSA-N 0 3 434.009 3.554 50 30 IHEAHN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000016729161 556630984 /nfs/dbraw/zinc/63/09/84/556630984.db2.gz WORVYGTVXHCKOS-JOCHJYFZSA-N 0 3 440.515 3.927 50 30 IHEAHN [NH2+]=C(Nc1ccc(F)cc1)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[n-]1 ZINC000018179869 556685936 /nfs/dbraw/zinc/68/59/36/556685936.db2.gz QKRVBYBLZTXTJM-UHFFFAOYSA-N 0 3 426.502 3.869 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000019885268 556938304 /nfs/dbraw/zinc/93/83/04/556938304.db2.gz XQCGHZBUMMQIBK-HXUWFJFHSA-N 0 3 428.916 3.879 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)cc1 ZINC000019972607 556956501 /nfs/dbraw/zinc/95/65/01/556956501.db2.gz KXLCSMJGUKEIOW-QFIPXVFZSA-N 0 3 438.524 3.629 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)cc1 ZINC000019972607 556956503 /nfs/dbraw/zinc/95/65/03/556956503.db2.gz KXLCSMJGUKEIOW-QFIPXVFZSA-N 0 3 438.524 3.629 50 30 IHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000026532710 557243214 /nfs/dbraw/zinc/24/32/14/557243214.db2.gz LJMMCNLVYPHAKP-HXUWFJFHSA-N 0 3 441.459 3.572 50 30 IHEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Cl)c2)c1 ZINC000102541312 557348073 /nfs/dbraw/zinc/34/80/73/557348073.db2.gz VMQWFXXKCKSYPZ-YDJIHCHBSA-N 0 3 428.916 3.722 50 30 IHEAHN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102548709 557348952 /nfs/dbraw/zinc/34/89/52/557348952.db2.gz LHDNKMRQLHZVIW-YHSLPNTHSA-N 0 3 440.927 3.647 50 30 IHEAHN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1[N+](=O)[O-] ZINC000102583325 557355573 /nfs/dbraw/zinc/35/55/73/557355573.db2.gz PROCOEZRDPNTEA-GHNGSUTGSA-N 0 3 425.397 3.725 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102589550 557356588 /nfs/dbraw/zinc/35/65/88/557356588.db2.gz KPCACBYRAWXUTH-JBCNATCCSA-N 0 3 437.496 3.667 50 30 IHEAHN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102651424 557361689 /nfs/dbraw/zinc/36/16/89/557361689.db2.gz LHDNKMRQLHZVIW-ZFGYKHQWSA-N 0 3 440.927 3.647 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccnc2)cc1 ZINC000102889262 557405340 /nfs/dbraw/zinc/40/53/40/557405340.db2.gz UTIAUMADGTXELR-MOBKVPTQSA-N 0 3 437.540 3.634 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1Cl ZINC000102882513 557408420 /nfs/dbraw/zinc/40/84/20/557408420.db2.gz WXLOEUCTODPBST-WOOAAIBNSA-N 0 3 432.904 3.705 50 30 IHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000006783467 568985223 /nfs/dbraw/zinc/98/52/23/568985223.db2.gz KBOAIVBXBXINOK-MRJHHRETSA-N 0 3 426.513 3.832 50 30 IHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000006783461 568985237 /nfs/dbraw/zinc/98/52/37/568985237.db2.gz KBOAIVBXBXINOK-JBCNATCCSA-N 0 3 426.513 3.832 50 30 IHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000006783495 568985284 /nfs/dbraw/zinc/98/52/84/568985284.db2.gz LVTBDBFQBFVJSO-MRJHHRETSA-N 0 3 426.513 3.832 50 30 IHEAHN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCc3ccccc3)C[C@@H]12 ZINC000169679278 568990813 /nfs/dbraw/zinc/99/08/13/568990813.db2.gz LHIMMLBBKMPFKV-GMAHTHKFSA-N 0 3 443.513 3.913 50 30 IHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020192413 569355834 /nfs/dbraw/zinc/35/58/34/569355834.db2.gz FTGIDVOQTWCKSO-QFIPXVFZSA-N 0 3 438.524 3.624 50 30 IHEAHN COc1cc2c(cc1O)CCN(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]13)[C@@H]2C ZINC000230011814 569417494 /nfs/dbraw/zinc/41/74/94/569417494.db2.gz LKNRIAFOBSDUTE-PNDTVERISA-N 0 3 441.568 3.847 50 30 biogenic IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)o2)cc1 ZINC000004312199 569461958 /nfs/dbraw/zinc/46/19/58/569461958.db2.gz ALIRXFGENJHZGR-JBCNATCCSA-N 0 3 426.513 3.750 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 ZINC000008919753 569486504 /nfs/dbraw/zinc/48/65/04/569486504.db2.gz ZBJZNKVAXYJLHJ-LFVOPCPISA-N 0 3 443.341 3.823 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000009007704 569496178 /nfs/dbraw/zinc/49/61/78/569496178.db2.gz DXNXURGSXVHHCW-HOGKFDNTSA-N 0 3 434.492 3.815 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Br)c1 ZINC000009065068 569499604 /nfs/dbraw/zinc/49/96/04/569499604.db2.gz YCGNXQTZDZIQRK-HVESIFNPSA-N 0 3 449.370 3.884 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1OC ZINC000009065442 569499715 /nfs/dbraw/zinc/49/97/15/569499715.db2.gz QLTZOPTZYSVHNK-WOOAAIBNSA-N 0 3 443.569 3.532 50 30 IHEAHN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009312896 569521921 /nfs/dbraw/zinc/52/19/21/569521921.db2.gz IZMLMGSOXFHLBE-IVZQSRNASA-N 0 3 438.499 3.679 50 30 IHEAHN CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3cccc(O)c3)CC2)C1=O ZINC000012098199 519341106 /nfs/dbraw/zinc/34/11/06/519341106.db2.gz OOCFUQCSHUEVGS-MHZLTWQESA-N 0 3 445.563 3.551 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1Cl ZINC000012416269 520873495 /nfs/dbraw/zinc/87/34/95/520873495.db2.gz LOIHRKARDAMNRC-IBGZPJMESA-N 0 3 432.904 3.862 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)cc1 ZINC000009046590 520874372 /nfs/dbraw/zinc/87/43/72/520874372.db2.gz KVZLTCVTOXNQAA-QFIPXVFZSA-N 0 3 438.524 3.624 50 30 IHEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)c1 ZINC000013127758 525781583 /nfs/dbraw/zinc/78/15/83/525781583.db2.gz IFKPBNINGRHWGB-FQEVSTJZSA-N 0 3 428.916 3.879 50 30 IHEAHN OC[C@]1(Cc2ccc(F)cc2F)CCCN(Cc2ccc(C#Cc3cncnc3)cc2)C1 ZINC000012714507 527625303 /nfs/dbraw/zinc/62/53/03/527625303.db2.gz AYQBOGHTCCIRGL-SANMLTNESA-N 0 3 433.502 3.972 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019884088 556937885 /nfs/dbraw/zinc/93/78/85/556937885.db2.gz ZGAAVXGAZHIXFI-LJQANCHMSA-N 0 3 443.887 3.778 50 30 IHEAHN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000019925817 556944925 /nfs/dbraw/zinc/94/49/25/556944925.db2.gz FPTRPZKTUZKPCF-FQEVSTJZSA-N 0 3 428.916 3.879 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(C)o2)cc1 ZINC000019938532 556952632 /nfs/dbraw/zinc/95/26/32/556952632.db2.gz LAIKXJZUTTVATG-NRFANRHFSA-N 0 3 426.513 3.907 50 30 IHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000101313379 557272121 /nfs/dbraw/zinc/27/21/21/557272121.db2.gz FYBIKRFOIDAECY-HOGKFDNTSA-N 0 3 438.499 3.764 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000102530547 557342535 /nfs/dbraw/zinc/34/25/35/557342535.db2.gz ITEQWWJBVIRVNR-JBCNATCCSA-N 0 3 426.488 3.516 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1 ZINC000102857035 557398896 /nfs/dbraw/zinc/39/88/96/557398896.db2.gz SCKUDFVSJVGQJB-JBCNATCCSA-N 0 3 426.513 3.750 50 30 IHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000006783485 568985210 /nfs/dbraw/zinc/98/52/10/568985210.db2.gz XKWLXKJXWCLCAC-JBCNATCCSA-N 0 3 426.513 3.750 50 30 IHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000006783492 568985256 /nfs/dbraw/zinc/98/52/56/568985256.db2.gz XKWLXKJXWCLCAC-MRJHHRETSA-N 0 3 426.513 3.750 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000006785282 568985865 /nfs/dbraw/zinc/98/58/65/568985865.db2.gz GQNXQXCOHQVUOP-MRJHHRETSA-N 0 3 426.513 3.830 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(OC)c1 ZINC000020188349 569355618 /nfs/dbraw/zinc/35/56/18/569355618.db2.gz KTCZCMIYCYQKMW-JOCHJYFZSA-N 0 3 438.524 3.624 50 30 IHEAHN O=C(c1[nH]nc2ccccc21)N1CC[C@@]2(C1)NCc1ccccc1NC2=NC1CCCC1 ZINC000097077606 569402979 /nfs/dbraw/zinc/40/29/79/569402979.db2.gz ZMIBAQQMUZJHLM-VWLOTQADSA-N 0 3 428.540 3.704 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000008903918 569484571 /nfs/dbraw/zinc/48/45/71/569484571.db2.gz POCMJFXEIIEEAA-LFVOPCPISA-N 0 3 443.569 3.532 50 30 IHEAHN COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCN(C)C ZINC000009069735 569500062 /nfs/dbraw/zinc/50/00/62/569500062.db2.gz URGSYZGGULKXGM-HOGKFDNTSA-N 0 3 434.492 3.815 50 30 IHEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009241054 569514606 /nfs/dbraw/zinc/51/46/06/569514606.db2.gz RPNHUTRSBMYTJU-JOCHJYFZSA-N 0 3 438.524 3.542 50 30 IHEAHN C#Cc1ccc(CN2CCC(Oc3ccc(C(=O)NCCOC)cc3Cl)CC2)cc1 ZINC000012299993 518358350 /nfs/dbraw/zinc/35/83/50/518358350.db2.gz QSALTVMBXQISJM-UHFFFAOYSA-N 0 3 426.944 3.741 50 30 IHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc6c(c5)OCO6)CC4)[C@H]3C[C@@H]12 ZINC000059408558 518661819 /nfs/dbraw/zinc/66/18/19/518661819.db2.gz HFHCYGOTYVAQTL-KBDYNSQWSA-N 0 3 438.568 3.852 50 30 biogenic IHEAHN C=CCOC[C@H](O)CN(CCC)Cc1c(-c2ccccc2)noc1N1CCSCC1 ZINC000036249960 518991308 /nfs/dbraw/zinc/99/13/08/518991308.db2.gz GGPZXTKXZKRLKY-HXUWFJFHSA-N 0 3 431.602 3.670 50 30 IHEAHN C=CCOc1ccccc1CN1CCC[C@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1 ZINC000012716625 519070729 /nfs/dbraw/zinc/07/07/29/519070729.db2.gz QAEXFZTWDIQVNH-HSZRJFAPSA-N 0 3 448.611 3.987 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccs1 ZINC000024334284 520660233 /nfs/dbraw/zinc/66/02/33/520660233.db2.gz VQHGKSUXXBYJLE-VFNWGFHPSA-N 0 3 440.565 3.992 50 30 IHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009353937 556284828 /nfs/dbraw/zinc/28/48/28/556284828.db2.gz HPXLDYBHAYZUEL-OAQYLSRUSA-N 0 3 426.488 3.754 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1Cl ZINC000009008869 556412881 /nfs/dbraw/zinc/41/28/81/556412881.db2.gz BFCOKWLEGUNOTN-HXUWFJFHSA-N 0 3 443.931 3.664 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019787385 556914257 /nfs/dbraw/zinc/91/42/57/556914257.db2.gz PSNYJOBKLQGMBG-NSFRLNINSA-N 0 3 449.507 3.915 50 30 IHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1C ZINC000019928629 556946379 /nfs/dbraw/zinc/94/63/79/556946379.db2.gz AFFXAPGOIWINFB-QFIPXVFZSA-N 0 3 438.524 3.542 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1Cl ZINC000009008815 557130476 /nfs/dbraw/zinc/13/04/76/557130476.db2.gz FLBGVXRGOGFFEF-FQEVSTJZSA-N 0 3 443.931 3.664 50 30 IHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000101293999 557269610 /nfs/dbraw/zinc/26/96/10/557269610.db2.gz JRMVPEBCXLENMA-HOGKFDNTSA-N 0 3 438.499 3.764 50 30 IHEAHN CC(C)Oc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102374346 557321431 /nfs/dbraw/zinc/32/14/31/557321431.db2.gz CSFGWLSBDAMEPS-YDJIHCHBSA-N 0 3 428.554 3.909 50 30 IHEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)c1 ZINC000102541320 557348079 /nfs/dbraw/zinc/34/80/79/557348079.db2.gz VMQWFXXKCKSYPZ-NHFXJNLRSA-N 0 3 428.916 3.722 50 30 IHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102514241 557350697 /nfs/dbraw/zinc/35/06/97/557350697.db2.gz PLEVEPWFKMBMJS-MOBKVPTQSA-N 0 3 440.515 3.988 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102710655 557364150 /nfs/dbraw/zinc/36/41/50/557364150.db2.gz ZJTRRPMDSOAHTD-MRJHHRETSA-N 0 3 426.488 3.598 50 30 IHEAHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)c1 ZINC000102760042 557384301 /nfs/dbraw/zinc/38/43/01/557384301.db2.gz HKOMONGSAWTIIM-XPWALMASSA-N 0 3 425.444 3.618 50 30 IHEAHN COc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1 ZINC000002329085 562927002 /nfs/dbraw/zinc/92/70/02/562927002.db2.gz WPYCEJIKZSSNAZ-SFHVURJKSA-N 0 3 445.523 3.524 50 30 aggregator IHEAHN N#Cc1ccc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000003399438 562935194 /nfs/dbraw/zinc/93/51/94/562935194.db2.gz FUXZYKBZWQNXAX-SANMLTNESA-N 0 3 442.559 3.946 50 30 IHEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000017145554 563021377 /nfs/dbraw/zinc/02/13/77/563021377.db2.gz VLXGEFLSPPNMQZ-LJQANCHMSA-N 0 3 432.879 3.628 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020057908 569332878 /nfs/dbraw/zinc/33/28/78/569332878.db2.gz JKZPMCHWJOYHEX-NRFANRHFSA-N 0 3 437.496 3.823 50 30 IHEAHN C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCN(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2 ZINC000059415271 569461342 /nfs/dbraw/zinc/46/13/42/569461342.db2.gz GLPQCIJXHCDCDM-BOMCFWDTSA-N 0 3 445.003 3.989 50 30 biogenic IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1Cl ZINC000008980957 569494362 /nfs/dbraw/zinc/49/43/62/569494362.db2.gz LCEBJBKPNRWBFO-GHNGSUTGSA-N 0 3 434.945 3.784 50 30 IHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1 ZINC000009009433 569496409 /nfs/dbraw/zinc/49/64/09/569496409.db2.gz VZFOADYTLZEGNM-QFIPXVFZSA-N 0 3 437.540 3.791 50 30 IHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(C)cc1 ZINC000009067712 569500051 /nfs/dbraw/zinc/50/00/51/569500051.db2.gz OUFPLJVDCFAKQP-IAMBOQNYSA-N 0 3 446.551 3.633 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000009069394 569500069 /nfs/dbraw/zinc/50/00/69/569500069.db2.gz ZEHLYZKIEQSXDX-MRJHHRETSA-N 0 3 426.488 3.598 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000009069394 569500070 /nfs/dbraw/zinc/50/00/70/569500070.db2.gz ZEHLYZKIEQSXDX-MRJHHRETSA-N 0 3 426.488 3.598 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009178498 569509810 /nfs/dbraw/zinc/50/98/10/569509810.db2.gz HSJMTMJJKYSAFH-YDJIHCHBSA-N 0 3 444.553 3.529 50 30 IHEAHN C=CCn1c(SCC(=O)C(C#N)c2nc(C)cs2)nc2sc(C)c(C)c2c1=O ZINC000009466368 569538126 /nfs/dbraw/zinc/53/81/26/569538126.db2.gz APVSJOSJFMTTIE-ZDUSSCGKSA-N 0 3 430.580 3.994 50 30 IHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000009177679 519057637 /nfs/dbraw/zinc/05/76/37/519057637.db2.gz VISHSJLEVAZQJE-JBCNATCCSA-N 0 3 440.927 3.888 50 30 IHEAHN CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(Cc2ccc(C#CCCO)cc2)C1 ZINC000012592468 521181423 /nfs/dbraw/zinc/18/14/23/521181423.db2.gz OEZZOSIZMKITRX-HHHXNRCGSA-N 0 3 435.564 3.817 50 30 IHEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)ccc1OC(C)C ZINC000019938368 526199875 /nfs/dbraw/zinc/19/98/75/526199875.db2.gz CMACICZABRVAQT-QFIPXVFZSA-N 0 3 437.540 3.707 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)c(C)c1 ZINC000009353222 556284335 /nfs/dbraw/zinc/28/43/35/556284335.db2.gz DZHJLMAHEPQABQ-JOCHJYFZSA-N 0 3 438.524 3.542 50 30 IHEAHN COc1cccc([C@@H]2C(C(=O)c3c[nH]c4ccccc43)C(=O)C(=O)N2CCCN(C)C)c1 ZINC000013729964 556721413 /nfs/dbraw/zinc/72/14/13/556721413.db2.gz ODUWZOPPJAVEPA-JOCHJYFZSA-N 0 3 433.508 3.707 50 30 IHEAHN COc1cccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000013729964 556721416 /nfs/dbraw/zinc/72/14/16/556721416.db2.gz ODUWZOPPJAVEPA-JOCHJYFZSA-N 0 3 433.508 3.707 50 30 IHEAHN COc1cccc([C@H]2C(C(=O)c3c[nH]c4ccccc43)C(=O)C(=O)N2CCCN(C)C)c1 ZINC000013729961 556721528 /nfs/dbraw/zinc/72/15/28/556721528.db2.gz ODUWZOPPJAVEPA-QFIPXVFZSA-N 0 3 433.508 3.707 50 30 IHEAHN COc1cccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000013729961 556721530 /nfs/dbraw/zinc/72/15/30/556721530.db2.gz ODUWZOPPJAVEPA-QFIPXVFZSA-N 0 3 433.508 3.707 50 30 IHEAHN Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)CC2)c1C ZINC000061992908 556767085 /nfs/dbraw/zinc/76/70/85/556767085.db2.gz HBYHOCYVPJTQJN-HAARSGJJSA-N 0 3 438.612 3.951 50 30 biogenic IHEAHN Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1 ZINC000019929599 556947709 /nfs/dbraw/zinc/94/77/09/556947709.db2.gz ROEJOQQGDOEYMB-JOCHJYFZSA-N 0 3 437.540 3.707 50 30 IHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)o1 ZINC000102374245 557321418 /nfs/dbraw/zinc/32/14/18/557321418.db2.gz LNAUGHOOWHLVKZ-MRJHHRETSA-N 0 3 426.513 3.749 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102535658 557344825 /nfs/dbraw/zinc/34/48/25/557344825.db2.gz QHQKHTXYZWHJEZ-MRJHHRETSA-N 0 3 437.496 3.667 50 30 IHEAHN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102548698 557349066 /nfs/dbraw/zinc/34/90/66/557349066.db2.gz LHDNKMRQLHZVIW-QZKVPLAPSA-N 0 3 440.927 3.647 50 30 IHEAHN COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102522719 557352973 /nfs/dbraw/zinc/35/29/73/557352973.db2.gz PMWPZOIJYDMNCG-HOGKFDNTSA-N 0 3 434.492 3.815 50 30 IHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102690351 557364189 /nfs/dbraw/zinc/36/41/89/557364189.db2.gz JDWYEHXOQPVOND-NHFXJNLRSA-N 0 3 428.916 3.722 50 30 IHEAHN COc1cccc([C@@H]2C(C(=O)c3c[nH]c4ccccc43)C(=O)C(=O)N2CCCN(C)C)c1 ZINC000102752268 557383176 /nfs/dbraw/zinc/38/31/76/557383176.db2.gz IXHZBAVCVOEAMV-HOGKFDNTSA-N 0 3 433.508 3.550 50 30 IHEAHN COc1cccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102752268 557383179 /nfs/dbraw/zinc/38/31/79/557383179.db2.gz IXHZBAVCVOEAMV-HOGKFDNTSA-N 0 3 433.508 3.550 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1Cl ZINC000102882516 557408352 /nfs/dbraw/zinc/40/83/52/557408352.db2.gz WXLOEUCTODPBST-LFVOPCPISA-N 0 3 432.904 3.705 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1Cl ZINC000017162848 563021451 /nfs/dbraw/zinc/02/14/51/563021451.db2.gz MIZXZILJOHNRCK-HXUWFJFHSA-N 0 3 428.916 3.879 50 30 IHEAHN C#Cc1ccc(CN2CCC(Oc3ccc(C(=O)NCCN(C)C)cc3Cl)CC2)cc1 ZINC000011878906 568820934 /nfs/dbraw/zinc/82/09/34/568820934.db2.gz OSNZCZPTUUWOAE-UHFFFAOYSA-N 0 3 439.987 3.656 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1 ZINC000020132620 569335421 /nfs/dbraw/zinc/33/54/21/569335421.db2.gz GEMLQUPRUBEATF-LJQANCHMSA-N 0 3 443.569 3.689 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008919453 569486404 /nfs/dbraw/zinc/48/64/04/569486404.db2.gz GOGBKZAZMQZJGK-LFVOPCPISA-N 0 3 443.887 3.622 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccnc2)cc1 ZINC000009009352 569496387 /nfs/dbraw/zinc/49/63/87/569496387.db2.gz IGUUVHQFGVZYHX-JOCHJYFZSA-N 0 3 437.540 3.791 50 30 IHEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000009044689 569497961 /nfs/dbraw/zinc/49/79/61/569497961.db2.gz PAWBCJVYVQQKKE-JOCHJYFZSA-N 0 3 438.524 3.622 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000009065242 569499703 /nfs/dbraw/zinc/49/97/03/569499703.db2.gz XIQNDCAPECBJMZ-MOBKVPTQSA-N 0 3 438.499 3.764 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1 ZINC000009135604 569507110 /nfs/dbraw/zinc/50/71/10/569507110.db2.gz ZGYNSHSDZAREQR-HOGKFDNTSA-N 0 3 440.515 3.988 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009135604 569507111 /nfs/dbraw/zinc/50/71/11/569507111.db2.gz ZGYNSHSDZAREQR-HOGKFDNTSA-N 0 3 440.515 3.988 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1 ZINC000009274232 569518130 /nfs/dbraw/zinc/51/81/30/569518130.db2.gz AJXGBSORLRINRZ-WOOAAIBNSA-N 0 3 443.569 3.532 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)o1 ZINC000009353795 569524930 /nfs/dbraw/zinc/52/49/30/569524930.db2.gz RYGDMOHKIHHPKS-NZXCCLHUSA-N 0 3 438.524 3.675 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cc(OC)ccc1OC ZINC000009046868 520655242 /nfs/dbraw/zinc/65/52/42/520655242.db2.gz OICFXBBJNSOVSI-YDJIHCHBSA-N 0 3 444.553 3.529 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccncc1 ZINC000012466031 520655811 /nfs/dbraw/zinc/65/58/11/520655811.db2.gz TWUCAWWJHXNKBT-JOCHJYFZSA-N 0 3 437.540 3.789 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000000913369 523553855 /nfs/dbraw/zinc/55/38/55/523553855.db2.gz LRVQOUPGVQTZNK-OAQYLSRUSA-N 0 3 426.488 3.673 50 30 IHEAHN COc1ccc(C(=O)N2CCCC2)cc1NC(=O)C(C#N)c1nc2cc(F)ccc2s1 ZINC000095453863 523629768 /nfs/dbraw/zinc/62/97/68/523629768.db2.gz DDTWAVYQRIEVJX-OAHLLOKOSA-N 0 3 438.484 3.926 50 30 IHEAHN Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(C)cc1 ZINC000020219513 527091607 /nfs/dbraw/zinc/09/16/07/527091607.db2.gz NNWXTCKGUZVPSF-QFIPXVFZSA-N 0 3 446.551 3.790 50 30 IHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(C)cc1 ZINC000020219513 527091613 /nfs/dbraw/zinc/09/16/13/527091613.db2.gz NNWXTCKGUZVPSF-QFIPXVFZSA-N 0 3 446.551 3.790 50 30 IHEAHN O=C(c1ccc(Br)cc1)C(C(=S)[N-]Cc1ccco1)[n+]1cccc(CO)c1 ZINC000020888030 527589080 /nfs/dbraw/zinc/58/90/80/527589080.db2.gz LRGRNIHZSIVGRG-UHFFFAOYSA-O 0 3 446.346 3.551 50 30 IHEAHN OC[C@@]1(Cc2ccc(F)cc2F)CCCN(Cc2ccc(C#Cc3cncnc3)cc2)C1 ZINC000012714502 527599911 /nfs/dbraw/zinc/59/99/11/527599911.db2.gz AYQBOGHTCCIRGL-AREMUKBSSA-N 0 3 433.502 3.972 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1F ZINC000016729478 556631422 /nfs/dbraw/zinc/63/14/22/556631422.db2.gz QGZOMZIWMOMBLY-HXUWFJFHSA-N 0 3 430.451 3.503 50 30 IHEAHN Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)CC2)c1C ZINC000061992907 556767016 /nfs/dbraw/zinc/76/70/16/556767016.db2.gz SHJTXECRFVESAK-WVPDQJNISA-N 0 3 438.612 3.952 50 30 biogenic IHEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000061992911 556767079 /nfs/dbraw/zinc/76/70/79/556767079.db2.gz DCWPIVNDHLQYHM-YZASHPNZSA-N 0 3 445.003 3.987 50 30 biogenic IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020135203 556988201 /nfs/dbraw/zinc/98/82/01/556988201.db2.gz RXKDRJHBTFMNCX-SFHVURJKSA-N 0 3 429.498 3.576 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccnc1 ZINC000020219841 556999969 /nfs/dbraw/zinc/99/99/69/556999969.db2.gz FGKXFWRQHNRIAC-NRFANRHFSA-N 0 3 449.507 3.757 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)o1 ZINC000020358353 557011581 /nfs/dbraw/zinc/01/15/81/557011581.db2.gz YSXKIBOBRNAHIU-OPAMFIHVSA-N 0 3 438.524 3.832 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1 ZINC000017179801 557034016 /nfs/dbraw/zinc/03/40/16/557034016.db2.gz HAICJHVYQUYIDT-NRFANRHFSA-N 0 3 426.513 3.907 50 30 IHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000026532715 557243571 /nfs/dbraw/zinc/24/35/71/557243571.db2.gz BFJRFKXCCFWFAT-FQEVSTJZSA-N 0 3 441.459 3.572 50 30 IHEAHN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102374207 557320868 /nfs/dbraw/zinc/32/08/68/557320868.db2.gz XZDNTWYSMNCPPR-HOGKFDNTSA-N 0 3 440.515 3.986 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccs1 ZINC000102486324 557331147 /nfs/dbraw/zinc/33/11/47/557331147.db2.gz HDHWNZYEMFUKRC-NHFXJNLRSA-N 0 3 428.554 3.829 50 30 IHEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Cl)c2)s1 ZINC000102543897 557348718 /nfs/dbraw/zinc/34/87/18/557348718.db2.gz UPCMLWBCNSLIHH-HVESIFNPSA-N 0 3 433.961 3.787 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1Cl ZINC000102864046 557403669 /nfs/dbraw/zinc/40/36/69/557403669.db2.gz ZCZURIBHEMHREZ-YDJIHCHBSA-N 0 3 443.931 3.507 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000102878847 557406999 /nfs/dbraw/zinc/40/69/99/557406999.db2.gz PZXNYCOSTFZIGW-MRJHHRETSA-N 0 3 426.488 3.516 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1OC ZINC000020263701 569358509 /nfs/dbraw/zinc/35/85/09/569358509.db2.gz NNRDYKGZCHZNDA-OAQYLSRUSA-N 0 3 442.512 3.607 50 30 IHEAHN COc1ccc(OCC(=O)N2CCC[C@@]3(C2)Nc2cccnc2N=C3NC2CCCC2)cc1 ZINC000096309824 569392417 /nfs/dbraw/zinc/39/24/17/569392417.db2.gz ZFWGWSKPFTVTCW-VWLOTQADSA-N 0 3 449.555 3.709 50 30 biogenic IHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000008816972 569476810 /nfs/dbraw/zinc/47/68/10/569476810.db2.gz KGQZIOKAOQLHNS-MRJHHRETSA-N 0 3 426.488 3.598 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1 ZINC000008919757 569486458 /nfs/dbraw/zinc/48/64/58/569486458.db2.gz ZBJZNKVAXYJLHJ-WOOAAIBNSA-N 0 3 443.341 3.823 50 30 IHEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008996618 569495753 /nfs/dbraw/zinc/49/57/53/569495753.db2.gz VCFYQZYEMCKKTM-MOBKVPTQSA-N 0 3 436.552 3.976 50 30 IHEAHN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009043868 569497939 /nfs/dbraw/zinc/49/79/39/569497939.db2.gz DYAROISNLVHRMM-ZHHPLPSFSA-N 0 3 436.552 3.939 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000009066625 569499970 /nfs/dbraw/zinc/49/99/70/569499970.db2.gz IVJKWALRQLQUNR-MOBKVPTQSA-N 0 3 440.515 3.906 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000009066625 569499971 /nfs/dbraw/zinc/49/99/71/569499971.db2.gz IVJKWALRQLQUNR-MOBKVPTQSA-N 0 3 440.515 3.906 50 30 IHEAHN COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCN(C)C ZINC000009069738 569500065 /nfs/dbraw/zinc/50/00/65/569500065.db2.gz URGSYZGGULKXGM-MOBKVPTQSA-N 0 3 434.492 3.815 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)o1 ZINC000009353799 569524982 /nfs/dbraw/zinc/52/49/82/569524982.db2.gz RYGDMOHKIHHPKS-JZFJIDBXSA-N 0 3 438.524 3.675 50 30 IHEAHN C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1ccccc1Cl)C2 ZINC000014755775 519288332 /nfs/dbraw/zinc/28/83/32/519288332.db2.gz IAMGAXCHKGCZIM-KRWDZBQOSA-N 0 3 431.005 3.559 50 30 IHEAHN CC(C)(O)C#Cc1ccc(CN2CCC(CCC(=O)NCc3cccnc3)CC2)s1 ZINC000012307820 519329469 /nfs/dbraw/zinc/32/94/69/519329469.db2.gz SJHVKIBBSLNUQK-UHFFFAOYSA-N 0 3 425.598 3.574 50 30 IHEAHN CC(C)CC(=O)Nc1ccnn1C1CCN(Cc2ccc(C#Cc3cncnc3)cc2)CC1 ZINC000012471254 519608549 /nfs/dbraw/zinc/60/85/49/519608549.db2.gz UPNLKNLKRSDWBL-UHFFFAOYSA-N 0 3 442.567 3.895 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccn2)cc1 ZINC000013549317 520327618 /nfs/dbraw/zinc/32/76/18/520327618.db2.gz WHSOSOLOWVGLAM-QFIPXVFZSA-N 0 3 437.540 3.791 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000013552637 521238393 /nfs/dbraw/zinc/23/83/93/521238393.db2.gz RJSPWXSLUXAYIO-JOCHJYFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F ZINC000013536930 556513352 /nfs/dbraw/zinc/51/33/52/556513352.db2.gz JZXOREWWYVOBSY-HXUWFJFHSA-N 0 3 441.459 3.654 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(OC)cc1 ZINC000020149642 556990858 /nfs/dbraw/zinc/99/08/58/556990858.db2.gz MFOJQPGEOSBSJJ-LJQANCHMSA-N 0 3 443.569 3.689 50 30 IHEAHN Cc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000020149911 556990882 /nfs/dbraw/zinc/99/08/82/556990882.db2.gz GXYLUWPAEGGKSI-JOCHJYFZSA-N 0 3 448.523 3.612 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(OC)c1OC ZINC000020191591 556996290 /nfs/dbraw/zinc/99/62/90/556996290.db2.gz XUJSFGLFUVOCPZ-LJQANCHMSA-N 0 3 444.553 3.685 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1Cl ZINC000020233981 557002046 /nfs/dbraw/zinc/00/20/46/557002046.db2.gz SCCXDBWYHDCKKD-GOSISDBHSA-N 0 3 434.945 3.940 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)o1 ZINC000020358352 557011674 /nfs/dbraw/zinc/01/16/74/557011674.db2.gz YSXKIBOBRNAHIU-ZHRRBRCNSA-N 0 3 438.524 3.832 50 30 IHEAHN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1[N+](=O)[O-] ZINC000102583318 557355580 /nfs/dbraw/zinc/35/55/80/557355580.db2.gz PROCOEZRDPNTEA-SELCWUDQSA-N 0 3 425.397 3.725 50 30 IHEAHN Cc1ccccc1N1CCN([C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)CC1 ZINC000020385559 568855932 /nfs/dbraw/zinc/85/59/32/568855932.db2.gz HAYCHBOPPMOQNU-AREMUKBSSA-N 0 3 431.624 3.904 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020079826 569294929 /nfs/dbraw/zinc/29/49/29/569294929.db2.gz HAFLCGHUUWUGEI-NRFANRHFSA-N 0 3 437.496 3.823 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020079829 569294963 /nfs/dbraw/zinc/29/49/63/569294963.db2.gz HAFLCGHUUWUGEI-OAQYLSRUSA-N 0 3 437.496 3.823 50 30 IHEAHN N#Cc1c(N)n[nH]c1CCCN[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000013139433 569311534 /nfs/dbraw/zinc/31/15/34/569311534.db2.gz DIUYRPCYIVVQNM-IBGZPJMESA-N 0 3 442.445 3.785 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccn2)cc1 ZINC000020232926 569357148 /nfs/dbraw/zinc/35/71/48/569357148.db2.gz XUWJDGMCEFNSLE-QFIPXVFZSA-N 0 3 435.524 3.567 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000009066619 569499952 /nfs/dbraw/zinc/49/99/52/569499952.db2.gz IVJKWALRQLQUNR-HOGKFDNTSA-N 0 3 440.515 3.906 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000009066619 569499953 /nfs/dbraw/zinc/49/99/53/569499953.db2.gz IVJKWALRQLQUNR-HOGKFDNTSA-N 0 3 440.515 3.906 50 30 IHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)cc1 ZINC000009178284 569509762 /nfs/dbraw/zinc/50/97/62/569509762.db2.gz UONCUVPUNTYCAH-MOBKVPTQSA-N 0 3 440.515 3.988 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccc(F)cc2)cc1 ZINC000009178284 569509763 /nfs/dbraw/zinc/50/97/63/569509763.db2.gz UONCUVPUNTYCAH-MOBKVPTQSA-N 0 3 440.515 3.988 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009301997 569520774 /nfs/dbraw/zinc/52/07/74/569520774.db2.gz OGMUNBJEDVXXIL-LFVOPCPISA-N 0 3 443.887 3.622 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009374872 569527175 /nfs/dbraw/zinc/52/71/75/569527175.db2.gz LJIRYUFNSCCBSG-JBCNATCCSA-N 0 3 437.496 3.667 50 30 IHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H](C)c1ccc(F)cc1F ZINC000032777113 519176228 /nfs/dbraw/zinc/17/62/28/519176228.db2.gz FXAUPCBMHMNXRS-INIZCTEOSA-N 0 3 449.571 3.740 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccnc2)cc1 ZINC000009009351 520328756 /nfs/dbraw/zinc/32/87/56/520328756.db2.gz IGUUVHQFGVZYHX-QFIPXVFZSA-N 0 3 437.540 3.791 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)C2c2ccccc2[N+](=O)[O-])cc1 ZINC000078549944 520875140 /nfs/dbraw/zinc/87/51/40/520875140.db2.gz PDBDYNOKIOFMMU-FQEVSTJZSA-N 0 3 440.452 3.608 50 30 IHEAHN NC1=C(c2nc(-c3cccc(C(F)(F)F)c3)cs2)C(=O)CN1CCN1CCCCC1 ZINC000034770054 555892618 /nfs/dbraw/zinc/89/26/18/555892618.db2.gz RNBIBLPHQGPMCV-UHFFFAOYSA-N 0 3 436.503 3.827 50 30 IHEAHN Nc1c(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c([O-])cn1CC[NH+]1CCCCC1 ZINC000034770054 555892622 /nfs/dbraw/zinc/89/26/22/555892622.db2.gz RNBIBLPHQGPMCV-UHFFFAOYSA-N 0 3 436.503 3.827 50 30 IHEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c1 ZINC000008742402 556207340 /nfs/dbraw/zinc/20/73/40/556207340.db2.gz KMJZLEQSAAIUOI-WOOAAIBNSA-N 0 3 449.334 3.985 50 30 IHEAHN N=C(N)NN=Cc1cc(Br)cc(Br)c1OCc1ccccc1 ZINC000033362284 556563127 /nfs/dbraw/zinc/56/31/27/556563127.db2.gz QUKJXNIORWLQAD-DNTJNYDQSA-N 0 3 426.112 3.608 50 30 IHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000016700329 556629824 /nfs/dbraw/zinc/62/98/24/556629824.db2.gz IYKKERYJQCBCJR-JOCHJYFZSA-N 0 3 438.524 3.542 50 30 IHEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ccc(Cl)cc2)CC1 ZINC000061997611 556763774 /nfs/dbraw/zinc/76/37/74/556763774.db2.gz GLPQCIJXHCDCDM-IRXCLELFSA-N 0 3 445.003 3.989 50 30 biogenic IHEAHN Cc1ccc(C)c(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)CC2)c1 ZINC000061997600 556763797 /nfs/dbraw/zinc/76/37/97/556763797.db2.gz KYEMKRFJBAWDNL-CYFUSJKDSA-N 0 3 438.612 3.952 50 30 biogenic IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Br)c1 ZINC000019882989 556937664 /nfs/dbraw/zinc/93/76/64/556937664.db2.gz OUFWXDLUYBJUHY-KRWDZBQOSA-N 0 3 433.302 3.572 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1 ZINC000019883346 556937680 /nfs/dbraw/zinc/93/76/80/556937680.db2.gz VFJWBLXFBPUNHX-IBGZPJMESA-N 0 3 443.341 3.979 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccs1 ZINC000019972605 556956517 /nfs/dbraw/zinc/95/65/17/556956517.db2.gz SFCKSZJGULZOQB-FQEVSTJZSA-N 0 3 428.554 3.985 50 30 IHEAHN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1CCN(C)C ZINC000019972584 556956530 /nfs/dbraw/zinc/95/65/30/556956530.db2.gz UUTXOXFQPHISMX-QFIPXVFZSA-N 0 3 438.524 3.542 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020135316 556988263 /nfs/dbraw/zinc/98/82/63/556988263.db2.gz IMQXPGMEZDAIMR-HXUWFJFHSA-N 0 3 441.459 3.654 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(OC)c1OC ZINC000020191587 556996309 /nfs/dbraw/zinc/99/63/09/556996309.db2.gz XUJSFGLFUVOCPZ-IBGZPJMESA-N 0 3 444.553 3.685 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000020229832 557001785 /nfs/dbraw/zinc/00/17/85/557001785.db2.gz GYLWEILDFIHPAX-JOCHJYFZSA-N 0 3 438.499 3.921 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccs1 ZINC000024334269 557144168 /nfs/dbraw/zinc/14/41/68/557144168.db2.gz VQHGKSUXXBYJLE-BTYIYWSLSA-N 0 3 440.565 3.992 50 30 IHEAHN CCOc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000018207687 557251938 /nfs/dbraw/zinc/25/19/38/557251938.db2.gz PPGWNFIFTBHLOK-JOCHJYFZSA-N 0 3 438.524 3.548 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102496747 557336620 /nfs/dbraw/zinc/33/66/20/557336620.db2.gz BBCVHOHYYAQPGL-HOGKFDNTSA-N 0 3 440.515 3.988 50 30 IHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000102530048 557341600 /nfs/dbraw/zinc/34/16/00/557341600.db2.gz GYNGMBPKSLONPG-MRJHHRETSA-N 0 3 426.488 3.598 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1 ZINC000102512210 557350014 /nfs/dbraw/zinc/35/00/14/557350014.db2.gz MTWOGADZCWVQEU-NHFXJNLRSA-N 0 3 428.554 3.910 50 30 IHEAHN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3F)ccc2O1 ZINC000102735341 557372937 /nfs/dbraw/zinc/37/29/37/557372937.db2.gz MHEYQQHXVLVCBM-IUOUCKIRSA-N 0 3 438.499 3.523 50 30 IHEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(C(C)C)cc1 ZINC000102737338 557379551 /nfs/dbraw/zinc/37/95/51/557379551.db2.gz ZCCOKSUVKJWFQI-MOBKVPTQSA-N 0 3 438.572 3.534 50 30 IHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020229375 563024084 /nfs/dbraw/zinc/02/40/84/563024084.db2.gz WXAYQCSTUGVPQD-NRFANRHFSA-N 0 3 426.488 3.754 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102437305 568884946 /nfs/dbraw/zinc/88/49/46/568884946.db2.gz JRGKTUKHXNSBGM-NHFXJNLRSA-N 0 3 428.916 3.722 50 30 IHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020024798 569332490 /nfs/dbraw/zinc/33/24/90/569332490.db2.gz IUEUZUJGZDDVPK-HXUWFJFHSA-N 0 3 428.916 3.879 50 30 IHEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000020263046 569358438 /nfs/dbraw/zinc/35/84/38/569358438.db2.gz QKQPACQKTLFMJM-LJQANCHMSA-N 0 3 432.879 3.628 50 30 IHEAHN O=C(c1[nH]nc2ccccc21)N1CC[C@]2(C1)NCc1ccccc1NC2=NC1CCCC1 ZINC000097077605 569403012 /nfs/dbraw/zinc/40/30/12/569403012.db2.gz ZMIBAQQMUZJHLM-RUZDIDTESA-N 0 3 428.540 3.704 50 30 IHEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000059409722 569461238 /nfs/dbraw/zinc/46/12/38/569461238.db2.gz BRCHEZMOJIXZIY-XHWGUPKXSA-N 0 3 445.003 3.987 50 30 biogenic IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000008903974 569484574 /nfs/dbraw/zinc/48/45/74/569484574.db2.gz SKHZJMQFMOGATC-YDJIHCHBSA-N 0 3 428.554 3.910 50 30 IHEAHN C=C[C@@](C)(O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1 ZINC000245328876 569504112 /nfs/dbraw/zinc/50/41/12/569504112.db2.gz QLQLDVPQXKMHLO-RCZVLFRGSA-N 0 3 440.609 3.902 50 30 IHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009240607 569514618 /nfs/dbraw/zinc/51/46/18/569514618.db2.gz GENYEMWBSDIURA-JOCHJYFZSA-N 0 3 438.524 3.624 50 30 IHEAHN C=CCn1c(SCC(=O)C(C#N)c2nc(C)cs2)nc2sc(C)c(C)c2c1=O ZINC000009466370 569538134 /nfs/dbraw/zinc/53/81/34/569538134.db2.gz APVSJOSJFMTTIE-CYBMUJFWSA-N 0 3 430.580 3.994 50 30 IHEAHN C=C(C)CN(CC)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1cc(C)nn1C ZINC000012726781 518600052 /nfs/dbraw/zinc/60/00/52/518600052.db2.gz OSGGADYNJUCFFC-UHFFFAOYSA-N 0 3 441.557 3.775 50 30 IHEAHN C=CCOc1ccccc1CN1CCC[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1 ZINC000012716621 519069518 /nfs/dbraw/zinc/06/95/18/519069518.db2.gz QAEXFZTWDIQVNH-QHCPKHFHSA-N 0 3 448.611 3.987 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccncc2)cc1 ZINC000013127389 520328204 /nfs/dbraw/zinc/32/82/04/520328204.db2.gz HFXNAMNJSRNZML-QFIPXVFZSA-N 0 3 437.540 3.791 50 30 IHEAHN CCOC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)C(C#N)c1nc(C)cs1 ZINC000022868771 521400136 /nfs/dbraw/zinc/40/01/36/521400136.db2.gz QRQVUTRYKOPVBN-ZDUSSCGKSA-N 0 3 442.522 3.955 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1Cl ZINC000009008868 556412833 /nfs/dbraw/zinc/41/28/33/556412833.db2.gz BFCOKWLEGUNOTN-FQEVSTJZSA-N 0 3 443.931 3.664 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000018212367 556687096 /nfs/dbraw/zinc/68/70/96/556687096.db2.gz PMXNHVPABBTPKI-JOCHJYFZSA-N 0 3 438.524 3.624 50 30 IHEAHN C[C@@H]1CC[C@H]2[C@@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000061997588 556763790 /nfs/dbraw/zinc/76/37/90/556763790.db2.gz ONGHYEJNIVIJGS-CMKLKCLWSA-N 0 3 445.003 3.987 50 30 biogenic IHEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000019925819 556945066 /nfs/dbraw/zinc/94/50/66/556945066.db2.gz FPTRPZKTUZKPCF-HXUWFJFHSA-N 0 3 428.916 3.879 50 30 IHEAHN COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020150054 556991112 /nfs/dbraw/zinc/99/11/12/556991112.db2.gz LALHJRMKPVFVFG-QFIPXVFZSA-N 0 3 434.492 3.971 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020171011 556994772 /nfs/dbraw/zinc/99/47/72/556994772.db2.gz RKHARMVRSITIHB-FQEVSTJZSA-N 0 3 444.553 3.685 50 30 IHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccc(C)o3)oc21 ZINC000020219424 556999634 /nfs/dbraw/zinc/99/96/34/556999634.db2.gz ORRKWIBDBGZGEL-HXUWFJFHSA-N 0 3 438.480 3.873 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccs1 ZINC000024334291 557144199 /nfs/dbraw/zinc/14/41/99/557144199.db2.gz VQHGKSUXXBYJLE-QVKFZJNVSA-N 0 3 440.565 3.992 50 30 IHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000101314084 557272590 /nfs/dbraw/zinc/27/25/90/557272590.db2.gz RGNSXLUGIWGTIC-NHFXJNLRSA-N 0 3 426.538 3.686 50 30 IHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1 ZINC000102735213 557372982 /nfs/dbraw/zinc/37/29/82/557372982.db2.gz IMQBSICSUQQALS-YDJIHCHBSA-N 0 3 428.554 3.909 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccnc2)cc1 ZINC000102889264 557405302 /nfs/dbraw/zinc/40/53/02/557405302.db2.gz UTIAUMADGTXELR-HOGKFDNTSA-N 0 3 437.540 3.634 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccco1 ZINC000005799475 557848778 /nfs/dbraw/zinc/84/87/78/557848778.db2.gz QCKKSCFLERTINX-MRJHHRETSA-N 0 3 426.513 3.830 50 30 IHEAHN COc1cccc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccc(F)cc3)oc21 ZINC000020219190 563024071 /nfs/dbraw/zinc/02/40/71/563024071.db2.gz ABHQJHWKWJKOMZ-FQEVSTJZSA-N 0 3 438.455 3.720 50 30 IHEAHN Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000006025327 568740286 /nfs/dbraw/zinc/74/02/86/568740286.db2.gz JRJPIWGWCWADFL-JBCNATCCSA-N 0 3 426.513 3.749 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020171266 569354416 /nfs/dbraw/zinc/35/44/16/569354416.db2.gz DWUOPYLISZIGOV-SFHVURJKSA-N 0 3 429.498 3.576 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1 ZINC000020190495 569355603 /nfs/dbraw/zinc/35/56/03/569355603.db2.gz ZTTGNZAJUCXOHO-OAQYLSRUSA-N 0 3 426.488 3.754 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000020290757 569359412 /nfs/dbraw/zinc/35/94/12/569359412.db2.gz MSCOYWXOQYBMAO-QFIPXVFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccncc1 ZINC000008836155 569478042 /nfs/dbraw/zinc/47/80/42/569478042.db2.gz FZFWLLJJBXJRHM-MRJHHRETSA-N 0 3 449.507 3.600 50 30 IHEAHN COc1ccc2c(c1)[nH]c1c2ncn(/N=C/c2ccc(OC)c(CN3CCCCC3)c2)c1=O ZINC000009185449 569510113 /nfs/dbraw/zinc/51/01/13/569510113.db2.gz NZOGZBNDRJFYEQ-MZJWZYIUSA-N 0 3 445.523 3.763 50 30 IHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009373922 569527146 /nfs/dbraw/zinc/52/71/46/569527146.db2.gz XJNMFTYTZCZDHK-JOCHJYFZSA-N 0 3 438.524 3.709 50 30 IHEAHN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3ccc(OC)c(C)c3OC)CC2)C1=O ZINC000012212858 518604214 /nfs/dbraw/zinc/60/42/14/518604214.db2.gz ZVBMALRDIOHETQ-XMMPIXPASA-N 0 3 429.561 3.501 50 30 IHEAHN CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009271368 520470196 /nfs/dbraw/zinc/47/01/96/520470196.db2.gz PYJCVYSHVCTMHH-NHFXJNLRSA-N 0 3 428.554 3.910 50 30 IHEAHN CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(Cc2ccc(C#CCCO)cc2)C1 ZINC000012592472 521355418 /nfs/dbraw/zinc/35/54/18/521355418.db2.gz OEZZOSIZMKITRX-MHZLTWQESA-N 0 3 435.564 3.817 50 30 IHEAHN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCN(C)C ZINC000013427471 521579576 /nfs/dbraw/zinc/57/95/76/521579576.db2.gz JHGVTSHDOHGHOF-JOCHJYFZSA-N 0 3 438.524 3.542 50 30 IHEAHN Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1 ZINC000013569861 525368793 /nfs/dbraw/zinc/36/87/93/525368793.db2.gz ZQQQAMOKGLXOSW-JOCHJYFZSA-N 0 3 437.540 3.565 50 30 IHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000009353935 556284723 /nfs/dbraw/zinc/28/47/23/556284723.db2.gz HPXLDYBHAYZUEL-NRFANRHFSA-N 0 3 426.488 3.754 50 30 IHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccccc1SC ZINC000032777026 556327612 /nfs/dbraw/zinc/32/76/12/556327612.db2.gz OPYIWQUZUPMJJD-UHFFFAOYSA-N 0 3 431.631 3.945 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3cccc(OCC)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000016733787 556632486 /nfs/dbraw/zinc/63/24/86/556632486.db2.gz PDVZHJLKCIPEOB-QFIPXVFZSA-N 0 3 438.524 3.624 50 30 IHEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000061992875 556767124 /nfs/dbraw/zinc/76/71/24/556767124.db2.gz BRCHEZMOJIXZIY-YZASHPNZSA-N 0 3 445.003 3.987 50 30 biogenic IHEAHN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)C(=O)C(=O)N1CCN(C)C ZINC000019972585 556956379 /nfs/dbraw/zinc/95/63/79/556956379.db2.gz UUTXOXFQPHISMX-JOCHJYFZSA-N 0 3 438.524 3.542 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020150109 556991158 /nfs/dbraw/zinc/99/11/58/556991158.db2.gz JWGPVQDPIXWYOE-NRFANRHFSA-N 0 3 449.463 3.871 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020171012 556994884 /nfs/dbraw/zinc/99/48/84/556994884.db2.gz RKHARMVRSITIHB-HXUWFJFHSA-N 0 3 444.553 3.685 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccs1 ZINC000102486318 557331180 /nfs/dbraw/zinc/33/11/80/557331180.db2.gz HDHWNZYEMFUKRC-YDJIHCHBSA-N 0 3 428.554 3.829 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000102496737 557336750 /nfs/dbraw/zinc/33/67/50/557336750.db2.gz BBCVHOHYYAQPGL-MOBKVPTQSA-N 0 3 440.515 3.988 50 30 IHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000102530041 557341507 /nfs/dbraw/zinc/34/15/07/557341507.db2.gz GYNGMBPKSLONPG-JBCNATCCSA-N 0 3 426.488 3.598 50 30 IHEAHN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102532112 557343401 /nfs/dbraw/zinc/34/34/01/557343401.db2.gz OCQOMNWYJMMNQV-AYWGPLOBSA-N 0 3 436.552 3.939 50 30 IHEAHN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102651420 557361651 /nfs/dbraw/zinc/36/16/51/557361651.db2.gz LHDNKMRQLHZVIW-FEETXENISA-N 0 3 440.927 3.647 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccn2)cc1 ZINC000102729965 557370905 /nfs/dbraw/zinc/37/09/05/557370905.db2.gz IGBCIVNQILLAEF-MOBKVPTQSA-N 0 3 437.540 3.634 50 30 IHEAHN COc1cc2c(cc1OC)CN(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]13)CC2 ZINC000105381577 557497303 /nfs/dbraw/zinc/49/73/03/557497303.db2.gz RVNNKVFSKICXBT-SZZFRQEQSA-N 0 3 441.568 3.589 50 30 biogenic IHEAHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2 ZINC000058967082 568759471 /nfs/dbraw/zinc/75/94/71/568759471.db2.gz GHCUGXJOQQTPND-UHFFFAOYSA-N 0 3 427.932 3.506 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000020219581 569356830 /nfs/dbraw/zinc/35/68/30/569356830.db2.gz CXOGSCLSEFVAMI-GOSISDBHSA-N 0 3 434.323 3.918 50 30 IHEAHN Cc1ccc(C)c(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@H]34)CC2)c1 ZINC000059415265 569461284 /nfs/dbraw/zinc/46/12/84/569461284.db2.gz KYEMKRFJBAWDNL-HRQVHPQPSA-N 0 3 438.612 3.952 50 30 biogenic IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1Cl ZINC000008980947 569494383 /nfs/dbraw/zinc/49/43/83/569494383.db2.gz LCEBJBKPNRWBFO-SELCWUDQSA-N 0 3 434.945 3.784 50 30 IHEAHN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000245247578 569501115 /nfs/dbraw/zinc/50/11/15/569501115.db2.gz WJEDZALXCNGPBU-VSKRKVRLSA-N 0 3 440.415 3.518 50 30 IHEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)s1 ZINC000009235127 569514060 /nfs/dbraw/zinc/51/40/60/569514060.db2.gz GOORAHGFQGZAOI-KRWDZBQOSA-N 0 3 433.961 3.943 50 30 IHEAHN N#Cc1c2c(sc1NC(=O)CCN1CCC(C(=O)N3CCCCCC3)CC1)CCCC2 ZINC000009414170 569531931 /nfs/dbraw/zinc/53/19/31/569531931.db2.gz AQFVPROOVNIJAF-UHFFFAOYSA-N 0 3 442.629 3.942 50 30 IHEAHN CCN1CCN(c2ccc(/N=C/c3cc(I)ccc3O)cc2)CC1 ZINC000009934838 569573722 /nfs/dbraw/zinc/57/37/22/569573722.db2.gz HHHSUPLNYJAIAQ-KGENOOAVSA-N 0 3 435.309 3.889 50 30 IHEAHN C=CCOC[C@@H](O)CN(CCC)Cc1c(-c2ccccc2)noc1N1CCSCC1 ZINC000036249959 518983922 /nfs/dbraw/zinc/98/39/22/518983922.db2.gz GGPZXTKXZKRLKY-FQEVSTJZSA-N 0 3 431.602 3.670 50 30 IHEAHN COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(C#CC(C)(C)O)cc3)N3CCC[C@@]23C1=O ZINC000012593021 524455458 /nfs/dbraw/zinc/45/54/58/524455458.db2.gz KEYUFVMRNRLEOM-QONNDPFASA-N 0 3 444.575 3.756 50 30 IHEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000020149955 525782507 /nfs/dbraw/zinc/78/25/07/525782507.db2.gz MMHMUQNCWURWRA-HXUWFJFHSA-N 0 3 428.916 3.879 50 30 IHEAHN NC1=C(c2nc(-c3ccc(C(F)(F)F)cc3)cs2)C(=O)CN1CCN1CCCCC1 ZINC000034769869 555892225 /nfs/dbraw/zinc/89/22/25/555892225.db2.gz ZHMJYHKMXPDLLZ-UHFFFAOYSA-N 0 3 436.503 3.827 50 30 IHEAHN Nc1c(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c([O-])cn1CC[NH+]1CCCCC1 ZINC000034769869 555892229 /nfs/dbraw/zinc/89/22/29/555892229.db2.gz ZHMJYHKMXPDLLZ-UHFFFAOYSA-N 0 3 436.503 3.827 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)cc1C ZINC000008996987 556239982 /nfs/dbraw/zinc/23/99/82/556239982.db2.gz CJIAFTXHPSBZPH-JOCHJYFZSA-N 0 3 438.524 3.542 50 30 IHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H](C)c1ccc(F)cc1F ZINC000032777111 556327911 /nfs/dbraw/zinc/32/79/11/556327911.db2.gz FXAUPCBMHMNXRS-MRXNPFEDSA-N 0 3 449.571 3.740 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F ZINC000019794650 556915885 /nfs/dbraw/zinc/91/58/85/556915885.db2.gz JZXOREWWYVOBSY-FQEVSTJZSA-N 0 3 441.459 3.654 50 30 IHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000019883565 556938004 /nfs/dbraw/zinc/93/80/04/556938004.db2.gz CFEDRUSYLITBQO-JOCHJYFZSA-N 0 3 438.524 3.542 50 30 IHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000019928627 556946330 /nfs/dbraw/zinc/94/63/30/556946330.db2.gz AFFXAPGOIWINFB-JOCHJYFZSA-N 0 3 438.524 3.542 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 ZINC000019948998 556954487 /nfs/dbraw/zinc/95/44/87/556954487.db2.gz QGBFRYXCKFYGNE-IBGZPJMESA-N 0 3 443.341 3.979 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccnc2)cc1 ZINC000020391804 557012675 /nfs/dbraw/zinc/01/26/75/557012675.db2.gz LAYCMJXVRDRWTB-JOCHJYFZSA-N 0 3 435.524 3.567 50 30 IHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000101313308 557272241 /nfs/dbraw/zinc/27/22/41/557272241.db2.gz NKYWJRVVLLUPOK-ZHHPLPSFSA-N 0 3 434.536 3.933 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1 ZINC000102517959 557351022 /nfs/dbraw/zinc/35/10/22/557351022.db2.gz WFUZIACCNGJXOT-HOGKFDNTSA-N 0 3 440.515 3.988 50 30 IHEAHN COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102522726 557352902 /nfs/dbraw/zinc/35/29/02/557352902.db2.gz PMWPZOIJYDMNCG-MOBKVPTQSA-N 0 3 434.492 3.815 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102896017 557406443 /nfs/dbraw/zinc/40/64/43/557406443.db2.gz XUMUOHQRHSKIIH-HOGKFDNTSA-N 0 3 438.524 3.554 50 30 IHEAHN O=C(Oc1ccccc1C=Nc1ccc(N2CCNCC2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000252590855 569192569 /nfs/dbraw/zinc/19/25/69/569192569.db2.gz AWBSGYMBYSLQBZ-UHFFFAOYSA-N 0 3 430.464 3.974 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020150028 569336351 /nfs/dbraw/zinc/33/63/51/569336351.db2.gz LVIFRBZZSUNPMJ-OAQYLSRUSA-N 0 3 449.463 3.871 50 30 IHEAHN Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)CC2)c1C ZINC000059410086 569461158 /nfs/dbraw/zinc/46/11/58/569461158.db2.gz SHJTXECRFVESAK-UDAYZQTFSA-N 0 3 438.612 3.952 50 30 biogenic IHEAHN COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000009044683 569497988 /nfs/dbraw/zinc/49/79/88/569497988.db2.gz PAWBCJVYVQQKKE-QFIPXVFZSA-N 0 3 438.524 3.622 50 30 IHEAHN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3c[nH]nc3-c3ccc(F)cc3)CC2)C1=O ZINC000011787829 518601896 /nfs/dbraw/zinc/60/18/96/518601896.db2.gz VPQDECJJRDFEAM-DEOSSOPVSA-N 0 3 439.535 3.705 50 30 IHEAHN C=C(Cl)Cn1c2cc3c(cc2cc(CNCCc2nc4ccccc4[nH]2)c1=O)OCO3 ZINC000039490201 518653065 /nfs/dbraw/zinc/65/30/65/518653065.db2.gz FTSGRGSVTLZSCX-UHFFFAOYSA-N 0 3 436.899 3.691 50 30 IHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccccc2[N+](=O)[O-])cc1 ZINC000000856701 555571405 /nfs/dbraw/zinc/57/14/05/555571405.db2.gz QYWQHIDCLMDJFD-OAQYLSRUSA-N 0 3 446.463 3.768 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 ZINC000020081826 556978731 /nfs/dbraw/zinc/97/87/31/556978731.db2.gz PZSSSLBUZBKEQM-OAQYLSRUSA-N 0 3 426.488 3.754 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 ZINC000020081826 556978734 /nfs/dbraw/zinc/97/87/34/556978734.db2.gz PZSSSLBUZBKEQM-OAQYLSRUSA-N 0 3 426.488 3.754 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020135210 556988232 /nfs/dbraw/zinc/98/82/32/556988232.db2.gz RXKDRJHBTFMNCX-GOSISDBHSA-N 0 3 429.498 3.576 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F ZINC000020135461 556988467 /nfs/dbraw/zinc/98/84/67/556988467.db2.gz HXCOUXBQZOGUCD-NRFANRHFSA-N 0 3 426.488 3.754 50 30 IHEAHN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020193166 556996942 /nfs/dbraw/zinc/99/69/42/556996942.db2.gz YTQBTIKVOPWLQU-JOCHJYFZSA-N 0 3 436.508 3.679 50 30 IHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020234349 557001957 /nfs/dbraw/zinc/00/19/57/557001957.db2.gz PFTKERJZANWJQA-JOCHJYFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000102169901 557313920 /nfs/dbraw/zinc/31/39/20/557313920.db2.gz NUWKPBJRAFOJOU-MOBKVPTQSA-N 0 3 440.515 3.844 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccncc1 ZINC000102488494 557331641 /nfs/dbraw/zinc/33/16/41/557331641.db2.gz QUJKJPPNVBDXRQ-HOGKFDNTSA-N 0 3 437.540 3.632 50 30 IHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3)oc21 ZINC000102494103 557335511 /nfs/dbraw/zinc/33/55/11/557335511.db2.gz RTEYTTGQQNWVMQ-MRJHHRETSA-N 0 3 434.492 3.815 50 30 IHEAHN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000103002678 557415392 /nfs/dbraw/zinc/41/53/92/557415392.db2.gz RPZFCVKTPLFZJU-YTFSRNRJSA-N 0 3 425.444 3.618 50 30 IHEAHN COc1ccc(OCC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC(C)(C)C)cc1 ZINC000096309755 557776534 /nfs/dbraw/zinc/77/65/34/557776534.db2.gz RTWMMEUEFPUAJQ-UHFFFAOYSA-N 0 3 437.544 3.565 50 30 biogenic IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)cc1Cl ZINC000102882993 568621765 /nfs/dbraw/zinc/62/17/65/568621765.db2.gz JGSBQGSMYTZIKI-NHFXJNLRSA-N 0 3 446.906 3.861 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000000921985 568637362 /nfs/dbraw/zinc/63/73/62/568637362.db2.gz PMFDKDQKMBDGBV-OAQYLSRUSA-N 0 3 426.488 3.673 50 30 IHEAHN C=CCOc1ccccc1CN1CCC2(CC1)C(=O)N(CCc1ccccc1)C(=O)N2C ZINC000014537794 568826358 /nfs/dbraw/zinc/82/63/58/568826358.db2.gz RQSJKPYYQIHNCX-UHFFFAOYSA-N 0 3 433.552 3.723 50 30 IHEAHN C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C[C@H](O)COc1ccc(C#N)cc1)OCCO3 ZINC000036389940 569096654 /nfs/dbraw/zinc/09/66/54/569096654.db2.gz HHNPPGPJEGHUBY-QUCCMNQESA-N 0 3 434.536 3.958 50 30 IHEAHN N#Cc1ccc(CN2CCC(N3CCN(c4ncccc4C(F)(F)F)CC3)CC2)s1 ZINC000252494090 569187884 /nfs/dbraw/zinc/18/78/84/569187884.db2.gz NKRZGOXGDHYZQA-UHFFFAOYSA-N 0 3 435.519 3.820 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1 ZINC000020132616 569335407 /nfs/dbraw/zinc/33/54/07/569335407.db2.gz GEMLQUPRUBEATF-IBGZPJMESA-N 0 3 443.569 3.689 50 30 IHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020263831 569358485 /nfs/dbraw/zinc/35/84/85/569358485.db2.gz YQLLTIOIWLDSRZ-OAQYLSRUSA-N 0 3 426.488 3.754 50 30 IHEAHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@@H]3C2=O)c1 ZINC000230034725 569418232 /nfs/dbraw/zinc/41/82/32/569418232.db2.gz HKOMONGSAWTIIM-YTFSRNRJSA-N 0 3 425.444 3.618 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccco1 ZINC000008837418 569478233 /nfs/dbraw/zinc/47/82/33/569478233.db2.gz MFGCBIMHYWINNX-YDJIHCHBSA-N 0 3 438.480 3.798 50 30 IHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000008893683 569483565 /nfs/dbraw/zinc/48/35/65/569483565.db2.gz RGNSXLUGIWGTIC-YDJIHCHBSA-N 0 3 426.538 3.686 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccco1 ZINC000008901656 569484310 /nfs/dbraw/zinc/48/43/10/569484310.db2.gz MFGCBIMHYWINNX-NHFXJNLRSA-N 0 3 438.480 3.798 50 30 IHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009271367 569517762 /nfs/dbraw/zinc/51/77/62/569517762.db2.gz PYJCVYSHVCTMHH-YDJIHCHBSA-N 0 3 428.554 3.910 50 30 IHEAHN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1 ZINC000009313437 569521957 /nfs/dbraw/zinc/52/19/57/569521957.db2.gz KUAXYFMVSHIZEV-JOCHJYFZSA-N 0 3 437.540 3.646 50 30 IHEAHN C=C(C)[C@@H]1CC=C(CN2CCc3nnc(CCNC(=O)c4ccc(F)cc4)n3CC2)CC1 ZINC000012280599 518644266 /nfs/dbraw/zinc/64/42/66/518644266.db2.gz RQOVFIPYXXYVLS-HXUWFJFHSA-N 0 3 437.563 3.550 50 30 IHEAHN C=C[C@@](C)(O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036310236 519298961 /nfs/dbraw/zinc/29/89/61/519298961.db2.gz QLQLDVPQXKMHLO-WIOPSUGQSA-N 0 3 440.609 3.902 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccncc2)cc1 ZINC000013127387 520327234 /nfs/dbraw/zinc/32/72/34/520327234.db2.gz HFXNAMNJSRNZML-JOCHJYFZSA-N 0 3 437.540 3.791 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1F ZINC000009179081 520655061 /nfs/dbraw/zinc/65/50/61/520655061.db2.gz SCDZZCDUWQMRIW-SELCWUDQSA-N 0 3 431.533 3.663 50 30 IHEAHN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009357146 556285491 /nfs/dbraw/zinc/28/54/91/556285491.db2.gz XFALMFBCIDWAGO-LHSJRXKWSA-N 0 3 440.927 3.803 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019884086 556937899 /nfs/dbraw/zinc/93/78/99/556937899.db2.gz ZGAAVXGAZHIXFI-IBGZPJMESA-N 0 3 443.887 3.778 50 30 IHEAHN COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN(C)C)ccc1O ZINC000019973987 556956800 /nfs/dbraw/zinc/95/68/00/556956800.db2.gz ZDLLNMQKDPHORB-QFIPXVFZSA-N 0 3 438.524 3.548 50 30 IHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020229872 557001769 /nfs/dbraw/zinc/00/17/69/557001769.db2.gz LBTSSCPSXMMBJP-JOCHJYFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1Cl ZINC000102532273 557343489 /nfs/dbraw/zinc/34/34/89/557343489.db2.gz AFIBTBRLNVRXFK-SELCWUDQSA-N 0 3 434.945 3.784 50 30 IHEAHN COc1ccccc1[C@@H]1C(C(=O)c2c[nH]c3ccccc23)=C(O)C(=O)N1CCCN(C)C ZINC000102751211 557382893 /nfs/dbraw/zinc/38/28/93/557382893.db2.gz RQUBXEFUEGHOOH-HOGKFDNTSA-N 0 3 433.508 3.550 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1Cl ZINC000102883336 557408821 /nfs/dbraw/zinc/40/88/21/557408821.db2.gz YMPDCKSMBRXFDA-YDJIHCHBSA-N 0 3 443.931 3.507 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl ZINC000017123491 563021347 /nfs/dbraw/zinc/02/13/47/563021347.db2.gz HNHACOBFDYIYEL-IBGZPJMESA-N 0 3 432.904 3.780 50 30 IHEAHN CN(C[C@@H]1CCCN(CCc2ccccc2F)C1)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000015067524 568828143 /nfs/dbraw/zinc/82/81/43/568828143.db2.gz NUOGDASCMRWGCS-QFIPXVFZSA-N 0 3 436.571 3.975 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020219580 569356828 /nfs/dbraw/zinc/35/68/28/569356828.db2.gz CXOGSCLSEFVAMI-SFHVURJKSA-N 0 3 434.323 3.918 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccn2)cc1 ZINC000020232932 569357151 /nfs/dbraw/zinc/35/71/51/569357151.db2.gz XUWJDGMCEFNSLE-JOCHJYFZSA-N 0 3 435.524 3.567 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OCC ZINC000020290760 569359495 /nfs/dbraw/zinc/35/94/95/569359495.db2.gz MSCOYWXOQYBMAO-JOCHJYFZSA-N 0 3 438.524 3.624 50 30 IHEAHN O=C(c1ccc2[nH]cnc2c1)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309715 569392315 /nfs/dbraw/zinc/39/23/15/569392315.db2.gz GZHJSWPREPLHTO-UHFFFAOYSA-N 0 3 429.528 3.811 50 30 biogenic IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F ZINC000009007767 569496186 /nfs/dbraw/zinc/49/61/86/569496186.db2.gz RGDKCFSWJLCDPR-MRJHHRETSA-N 0 3 426.488 3.598 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccn1 ZINC000008740903 556206548 /nfs/dbraw/zinc/20/65/48/556206548.db2.gz PYBAEZZTEJNHSD-MOBKVPTQSA-N 0 3 437.540 3.632 50 30 IHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000019358601 556745551 /nfs/dbraw/zinc/74/55/51/556745551.db2.gz XHZVWFCIJALMSH-OAQYLSRUSA-N 0 3 426.488 3.673 50 30 IHEAHN Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)CC2)c1C ZINC000061992906 556767034 /nfs/dbraw/zinc/76/70/34/556767034.db2.gz SHJTXECRFVESAK-ZOEPIQPZSA-N 0 3 438.612 3.952 50 30 biogenic IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019787715 556914179 /nfs/dbraw/zinc/91/41/79/556914179.db2.gz UXGIVANBJWJPFQ-WIJYMUHASA-N 0 3 449.507 3.915 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 ZINC000019883348 556937598 /nfs/dbraw/zinc/93/75/98/556937598.db2.gz VFJWBLXFBPUNHX-LJQANCHMSA-N 0 3 443.341 3.979 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 ZINC000019923264 556944307 /nfs/dbraw/zinc/94/43/07/556944307.db2.gz DXHODCNZCWMKAN-JOCHJYFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 ZINC000019923264 556944311 /nfs/dbraw/zinc/94/43/11/556944311.db2.gz DXHODCNZCWMKAN-JOCHJYFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020134963 556988111 /nfs/dbraw/zinc/98/81/11/556988111.db2.gz ZKUPCXVXRAMJDZ-FQEVSTJZSA-N 0 3 441.459 3.654 50 30 IHEAHN CCOc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000018069038 557235042 /nfs/dbraw/zinc/23/50/42/557235042.db2.gz PPGWNFIFTBHLOK-QFIPXVFZSA-N 0 3 438.524 3.548 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102535651 557344777 /nfs/dbraw/zinc/34/47/77/557344777.db2.gz QHQKHTXYZWHJEZ-JBCNATCCSA-N 0 3 437.496 3.667 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1 ZINC000102512219 557349990 /nfs/dbraw/zinc/34/99/90/557349990.db2.gz MTWOGADZCWVQEU-YDJIHCHBSA-N 0 3 428.554 3.910 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102710647 557364210 /nfs/dbraw/zinc/36/42/10/557364210.db2.gz ZJTRRPMDSOAHTD-JBCNATCCSA-N 0 3 426.488 3.598 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1Cl ZINC000102883335 557408779 /nfs/dbraw/zinc/40/87/79/557408779.db2.gz YMPDCKSMBRXFDA-NHFXJNLRSA-N 0 3 443.931 3.507 50 30 IHEAHN COc1cccc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(F)cc3)oc21 ZINC000020219189 563024066 /nfs/dbraw/zinc/02/40/66/563024066.db2.gz ABHQJHWKWJKOMZ-HXUWFJFHSA-N 0 3 438.455 3.720 50 30 IHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020264208 563024248 /nfs/dbraw/zinc/02/42/48/563024248.db2.gz CJXDIVARYRNKBS-OAQYLSRUSA-N 0 3 426.513 3.989 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1 ZINC000020190491 569355655 /nfs/dbraw/zinc/35/56/55/569355655.db2.gz ZTTGNZAJUCXOHO-NRFANRHFSA-N 0 3 426.488 3.754 50 30 IHEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCN(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2 ZINC000059415274 569461347 /nfs/dbraw/zinc/46/13/47/569461347.db2.gz GLPQCIJXHCDCDM-NMVSFQQOSA-N 0 3 445.003 3.989 50 30 biogenic IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Br)c1 ZINC000009178292 569509781 /nfs/dbraw/zinc/50/97/81/569509781.db2.gz YCGNXQTZDZIQRK-GROYHEBESA-N 0 3 449.370 3.884 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009271264 569517728 /nfs/dbraw/zinc/51/77/28/569517728.db2.gz KZQAXPGGOIUPRJ-NHFXJNLRSA-N 0 3 444.553 3.529 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009271418 569517778 /nfs/dbraw/zinc/51/77/78/569517778.db2.gz FWTBFNZNURRRLQ-MRJHHRETSA-N 0 3 449.463 3.714 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)o1 ZINC000009353798 569524925 /nfs/dbraw/zinc/52/49/25/569524925.db2.gz RYGDMOHKIHHPKS-MPFCKMIDSA-N 0 3 438.524 3.675 50 30 IHEAHN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCc3ccccc3)C[C@H]12 ZINC000035871973 518921201 /nfs/dbraw/zinc/92/12/01/518921201.db2.gz LHIMMLBBKMPFKV-FYYLOGMGSA-N 0 3 443.513 3.913 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1F ZINC000009179085 520654978 /nfs/dbraw/zinc/65/49/78/520654978.db2.gz SCDZZCDUWQMRIW-GHNGSUTGSA-N 0 3 431.533 3.663 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2cccs2)cc1 ZINC000008817456 520843801 /nfs/dbraw/zinc/84/38/01/520843801.db2.gz LQKMOLBBIOPLAP-NHFXJNLRSA-N 0 3 428.554 3.910 50 30 IHEAHN C[C@@H]1Oc2ccccc2C=C1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCCN(C)C ZINC000013131056 525611134 /nfs/dbraw/zinc/61/11/34/525611134.db2.gz ASUQNNFOHVBDDZ-GAJHUEQPSA-N 0 3 432.520 3.708 50 30 IHEAHN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009357137 556285047 /nfs/dbraw/zinc/28/50/47/556285047.db2.gz XFALMFBCIDWAGO-SZNDQCEHSA-N 0 3 440.927 3.803 50 30 IHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000032776978 556327193 /nfs/dbraw/zinc/32/71/93/556327193.db2.gz RXEFPQFYNVLHHO-UHFFFAOYSA-N 0 3 443.661 3.670 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Br)c1 ZINC000019882991 556937585 /nfs/dbraw/zinc/93/75/85/556937585.db2.gz OUFWXDLUYBJUHY-QGZVFWFLSA-N 0 3 433.302 3.572 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccco1 ZINC000019956665 556954869 /nfs/dbraw/zinc/95/48/69/556954869.db2.gz PLDGJUFWBRDXBZ-OAQYLSRUSA-N 0 3 426.513 3.987 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1 ZINC000017179799 557034036 /nfs/dbraw/zinc/03/40/36/557034036.db2.gz HAICJHVYQUYIDT-OAQYLSRUSA-N 0 3 426.513 3.907 50 30 IHEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(N(C)C)cc1 ZINC000024147893 557138931 /nfs/dbraw/zinc/13/89/31/557138931.db2.gz VKBNBFPIOKXPLA-JOCHJYFZSA-N 0 3 433.508 3.639 50 30 IHEAHN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102532102 557343361 /nfs/dbraw/zinc/34/33/61/557343361.db2.gz OCQOMNWYJMMNQV-ZHHPLPSFSA-N 0 3 436.552 3.939 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102589555 557356581 /nfs/dbraw/zinc/35/65/81/557356581.db2.gz KPCACBYRAWXUTH-MRJHHRETSA-N 0 3 437.496 3.667 50 30 IHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1 ZINC000102691410 557364202 /nfs/dbraw/zinc/36/42/02/557364202.db2.gz VSXXXJAPVZWJKL-MOBKVPTQSA-N 0 3 440.515 3.986 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102860446 557401115 /nfs/dbraw/zinc/40/11/15/557401115.db2.gz YGXDYFUKERSEOX-JBCNATCCSA-N 0 3 449.463 3.714 50 30 IHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020229377 563024123 /nfs/dbraw/zinc/02/41/23/563024123.db2.gz WXAYQCSTUGVPQD-OAQYLSRUSA-N 0 3 426.488 3.754 50 30 IHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000020263809 569358427 /nfs/dbraw/zinc/35/84/27/569358427.db2.gz JYMXDSPBPQNDRH-NRFANRHFSA-N 0 3 426.513 3.989 50 30 IHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020264101 569358541 /nfs/dbraw/zinc/35/85/41/569358541.db2.gz NBZMRDOMWDUKIO-NRFANRHFSA-N 0 3 442.512 3.607 50 30 IHEAHN COc1cc2c(cc1O)CCN(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]31)[C@@H]2C ZINC000008951834 569489922 /nfs/dbraw/zinc/48/99/22/569489922.db2.gz LKNRIAFOBSDUTE-YUWXDNOHSA-N 0 3 441.568 3.847 50 30 biogenic IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccnc1 ZINC000008996685 569495769 /nfs/dbraw/zinc/49/57/69/569495769.db2.gz CSMRKJLGVHNMBT-HOGKFDNTSA-N 0 3 437.540 3.632 50 30 IHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccc(C)o3)oc21 ZINC000009069176 569500025 /nfs/dbraw/zinc/50/00/25/569500025.db2.gz RYVVLOGTCUPDNN-NHFXJNLRSA-N 0 3 438.480 3.716 50 30 IHEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000009235131 569514034 /nfs/dbraw/zinc/51/40/34/569514034.db2.gz GOORAHGFQGZAOI-QGZVFWFLSA-N 0 3 433.961 3.943 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000009413020 569531670 /nfs/dbraw/zinc/53/16/70/569531670.db2.gz IKJHDGNOYIHHIF-QFIPXVFZSA-N 0 3 438.524 3.711 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1 ZINC000009240296 519011967 /nfs/dbraw/zinc/01/19/67/519011967.db2.gz DBGRHOOERYYDRB-YDJIHCHBSA-N 0 3 426.538 3.686 50 30 IHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102690888 519778277 /nfs/dbraw/zinc/77/82/77/519778277.db2.gz QNYDQIPPSWHNMJ-HOGKFDNTSA-N 0 3 440.515 3.986 50 30 IHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccn2)cc1 ZINC000013549314 520327873 /nfs/dbraw/zinc/32/78/73/520327873.db2.gz WHSOSOLOWVGLAM-JOCHJYFZSA-N 0 3 437.540 3.791 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccn1 ZINC000013711752 520656798 /nfs/dbraw/zinc/65/67/98/520656798.db2.gz WQNKJRWKBKRGKQ-JOCHJYFZSA-N 0 3 437.540 3.789 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020263887 521235976 /nfs/dbraw/zinc/23/59/76/521235976.db2.gz PAHMRZCZFLEEBT-OAQYLSRUSA-N 0 3 442.512 3.525 50 30 IHEAHN CN(CC1CCN(CCc2ccccc2F)CC1)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000012571052 522659182 /nfs/dbraw/zinc/65/91/82/522659182.db2.gz KCDIFHFOFWYNQC-UHFFFAOYSA-N 0 3 436.571 3.975 50 30 IHEAHN CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000012763222 522660230 /nfs/dbraw/zinc/66/02/30/522660230.db2.gz QVTPYTGHNLOCEE-UHFFFAOYSA-N 0 3 436.571 3.975 50 30 IHEAHN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009312897 524974420 /nfs/dbraw/zinc/97/44/20/524974420.db2.gz IZMLMGSOXFHLBE-OYHNWAKOSA-N 0 3 438.499 3.679 50 30 IHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020024796 525386314 /nfs/dbraw/zinc/38/63/14/525386314.db2.gz IUEUZUJGZDDVPK-FQEVSTJZSA-N 0 3 428.916 3.879 50 30 IHEAHN Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)ccc1OC(C)C ZINC000013451513 526200037 /nfs/dbraw/zinc/20/00/37/526200037.db2.gz PIBHIYMDOAOOAH-JOCHJYFZSA-N 0 3 437.540 3.707 50 30 IHEAHN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C1CCN(Cc2ccccc2)CC1 ZINC000009049072 556243199 /nfs/dbraw/zinc/24/31/99/556243199.db2.gz ZVBODLCNXLCNDK-UHFFFAOYSA-N 0 3 430.577 3.987 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c(C)c1 ZINC000009353218 556284406 /nfs/dbraw/zinc/28/44/06/556284406.db2.gz DZHJLMAHEPQABQ-QFIPXVFZSA-N 0 3 438.524 3.542 50 30 IHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000019358596 556745764 /nfs/dbraw/zinc/74/57/64/556745764.db2.gz RKNVEBPOTFZIDW-QFIPXVFZSA-N 0 3 438.499 3.839 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000019972583 556956493 /nfs/dbraw/zinc/95/64/93/556956493.db2.gz WNQIJSDKGNLSOM-JOCHJYFZSA-N 0 3 438.524 3.542 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020135312 556988136 /nfs/dbraw/zinc/98/81/36/556988136.db2.gz IMQXPGMEZDAIMR-FQEVSTJZSA-N 0 3 441.459 3.654 50 30 IHEAHN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020193163 556996824 /nfs/dbraw/zinc/99/68/24/556996824.db2.gz YTQBTIKVOPWLQU-QFIPXVFZSA-N 0 3 436.508 3.679 50 30 IHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020234344 557001997 /nfs/dbraw/zinc/00/19/97/557001997.db2.gz PFTKERJZANWJQA-QFIPXVFZSA-N 0 3 438.524 3.624 50 30 IHEAHN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cnn1-c1ccccc1 ZINC000102873646 557396206 /nfs/dbraw/zinc/39/62/06/557396206.db2.gz FELHINBSEBGECH-ZHHPLPSFSA-N 0 3 444.535 3.554 50 30 IHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000013127685 562984922 /nfs/dbraw/zinc/98/49/22/562984922.db2.gz GGEWYUXMAVCFLA-QFIPXVFZSA-N 0 3 438.499 3.921 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1OC ZINC000020263698 569358491 /nfs/dbraw/zinc/35/84/91/569358491.db2.gz NNRDYKGZCHZNDA-NRFANRHFSA-N 0 3 442.512 3.607 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000009008730 569496293 /nfs/dbraw/zinc/49/62/93/569496293.db2.gz DXNXURGSXVHHCW-MOBKVPTQSA-N 0 3 434.492 3.815 50 30 IHEAHN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000009043871 569497928 /nfs/dbraw/zinc/49/79/28/569497928.db2.gz DYAROISNLVHRMM-AYWGPLOBSA-N 0 3 436.552 3.939 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)cc1 ZINC000009046591 569498341 /nfs/dbraw/zinc/49/83/41/569498341.db2.gz KVZLTCVTOXNQAA-JOCHJYFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)cc1 ZINC000009069390 569500057 /nfs/dbraw/zinc/50/00/57/569500057.db2.gz ZEHLYZKIEQSXDX-JBCNATCCSA-N 0 3 426.488 3.598 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)cc1 ZINC000009069390 569500058 /nfs/dbraw/zinc/50/00/58/569500058.db2.gz ZEHLYZKIEQSXDX-JBCNATCCSA-N 0 3 426.488 3.598 50 30 IHEAHN C=C(C)COc1cc2oc(=O)c(CC(=O)NC[C@H]3CCCN3CC)c(C)c2cc1Cl ZINC000009302795 569520903 /nfs/dbraw/zinc/52/09/03/569520903.db2.gz DBTXHKCZHNMONH-MRXNPFEDSA-N 0 3 432.948 3.853 50 30 IHEAHN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3F)ccc2O1 ZINC000009312895 569521919 /nfs/dbraw/zinc/52/19/19/569521919.db2.gz IZMLMGSOXFHLBE-NYHFZMIOSA-N 0 3 438.499 3.679 50 30 IHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000009413474 569531765 /nfs/dbraw/zinc/53/17/65/569531765.db2.gz QOGAEDOTRDVKKY-QFIPXVFZSA-N 0 3 437.540 3.791 50 30 IHEAHN C=C[C@](C)(O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036310234 519301912 /nfs/dbraw/zinc/30/19/12/519301912.db2.gz QLQLDVPQXKMHLO-DHLKQENFSA-N 0 3 440.609 3.902 50 30 IHEAHN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102374210 519782034 /nfs/dbraw/zinc/78/20/34/519782034.db2.gz XZDNTWYSMNCPPR-MOBKVPTQSA-N 0 3 440.515 3.986 50 30 IHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000009234651 520469003 /nfs/dbraw/zinc/46/90/03/520469003.db2.gz XRUDIGILMXURTH-MOBKVPTQSA-N 0 3 440.515 3.988 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020150110 524054906 /nfs/dbraw/zinc/05/49/06/524054906.db2.gz JWGPVQDPIXWYOE-OAQYLSRUSA-N 0 3 449.463 3.871 50 30 IHEAHN COc1ccccc1[C@H]1C(C(=O)c2c[nH]c3ccccc23)=C(O)C(=O)N1CCCN(C)C ZINC000013683742 524802999 /nfs/dbraw/zinc/80/29/99/524802999.db2.gz NJNWMBTYQKDWDU-QFIPXVFZSA-N 0 3 433.508 3.707 50 30 IHEAHN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000008744123 556208536 /nfs/dbraw/zinc/20/85/36/556208536.db2.gz CIWWOIIKMRNQIJ-NRFANRHFSA-N 0 3 438.524 3.542 50 30 IHEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)n1 ZINC000013734582 556722402 /nfs/dbraw/zinc/72/24/02/556722402.db2.gz RRVYVCNAVAFPGJ-JOCHJYFZSA-N 0 3 436.556 3.747 50 30 IHEAHN C[C@@H]1CC[C@H]2[C@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000061997587 556763739 /nfs/dbraw/zinc/76/37/39/556763739.db2.gz ONGHYEJNIVIJGS-MVYMRUIUSA-N 0 3 445.003 3.987 50 30 biogenic IHEAHN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000019883563 556937910 /nfs/dbraw/zinc/93/79/10/556937910.db2.gz CFEDRUSYLITBQO-QFIPXVFZSA-N 0 3 438.524 3.542 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(C)o2)cc1 ZINC000019938531 556952707 /nfs/dbraw/zinc/95/27/07/556952707.db2.gz LAIKXJZUTTVATG-OAQYLSRUSA-N 0 3 426.513 3.907 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020234046 557001977 /nfs/dbraw/zinc/00/19/77/557001977.db2.gz ZNRTVWLYNZXSSP-HXUWFJFHSA-N 0 3 444.553 3.685 50 30 IHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000026532704 557243204 /nfs/dbraw/zinc/24/32/04/557243204.db2.gz LJMMCNLVYPHAKP-FQEVSTJZSA-N 0 3 441.459 3.572 50 30 IHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccccc3)oc21 ZINC000102494092 557335614 /nfs/dbraw/zinc/33/56/14/557335614.db2.gz RTEYTTGQQNWVMQ-JBCNATCCSA-N 0 3 434.492 3.815 50 30 IHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1Cl ZINC000102532266 557343422 /nfs/dbraw/zinc/34/34/22/557343422.db2.gz AFIBTBRLNVRXFK-GHNGSUTGSA-N 0 3 434.945 3.784 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1Cl ZINC000102514704 557350555 /nfs/dbraw/zinc/35/05/55/557350555.db2.gz KLIJEYKCWKFUBR-NHFXJNLRSA-N 0 3 446.906 3.861 50 30 IHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000102550745 557358612 /nfs/dbraw/zinc/35/86/12/557358612.db2.gz LXOMYQCCEAIOSR-MOBKVPTQSA-N 0 3 438.524 3.553 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1Cl ZINC000102930916 557412647 /nfs/dbraw/zinc/41/26/47/557412647.db2.gz SMVJMSOXVWLXFP-YDJIHCHBSA-N 0 3 428.916 3.722 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1Cl ZINC000017162852 563021430 /nfs/dbraw/zinc/02/14/30/563021430.db2.gz MIZXZILJOHNRCK-FQEVSTJZSA-N 0 3 428.916 3.879 50 30 IHEAHN C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1ccccc1OC(F)(F)F)C2 ZINC000014537824 568781520 /nfs/dbraw/zinc/78/15/20/568781520.db2.gz KBUNBTCZRSEIHK-QGZVFWFLSA-N 0 3 448.489 3.851 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C)cc1 ZINC000006785111 568985796 /nfs/dbraw/zinc/98/57/96/568985796.db2.gz DVZLXSIVHJWYSF-LFVOPCPISA-N 0 3 427.570 3.832 50 30 IHEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020263828 569358503 /nfs/dbraw/zinc/35/85/03/569358503.db2.gz YQLLTIOIWLDSRZ-NRFANRHFSA-N 0 3 426.488 3.754 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(OC)c1OC ZINC000009045015 569498048 /nfs/dbraw/zinc/49/80/48/569498048.db2.gz QYTDJLCGMLWSAY-WOOAAIBNSA-N 0 3 444.553 3.529 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009122908 569504215 /nfs/dbraw/zinc/50/42/15/569504215.db2.gz ADVULEBIQBJQCD-GHNGSUTGSA-N 0 3 434.323 3.762 50 30 IHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1Cl ZINC000009241569 569514721 /nfs/dbraw/zinc/51/47/21/569514721.db2.gz YLIDAHRCBPAUET-GOSISDBHSA-N 0 3 434.945 3.940 50 30 IHEAHN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000009245754 569515397 /nfs/dbraw/zinc/51/53/97/569515397.db2.gz BKNRGHOFCJLHCZ-JOCHJYFZSA-N 0 3 437.540 3.646 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 ZINC000009334842 569523168 /nfs/dbraw/zinc/52/31/68/569523168.db2.gz KCBSTCSDWREXNS-MRJHHRETSA-N 0 3 426.488 3.598 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 ZINC000009334842 569523169 /nfs/dbraw/zinc/52/31/69/569523169.db2.gz KCBSTCSDWREXNS-MRJHHRETSA-N 0 3 426.488 3.598 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)o1 ZINC000009353792 569524946 /nfs/dbraw/zinc/52/49/46/569524946.db2.gz RYGDMOHKIHHPKS-MFNABZLCSA-N 0 3 438.524 3.675 50 30 IHEAHN C=CCOc1ccccc1CN[C@H]1C[C@@H](C(=O)NCC)N(Cc2ccccc2Cl)C1 ZINC000039557615 519073028 /nfs/dbraw/zinc/07/30/28/519073028.db2.gz AJDXJNATGDAVBA-UNMCSNQZSA-N 0 3 427.976 3.774 50 30 IHEAHN CC(C)(O)C#Cc1ccc(CN2CCC[C@H](CNC(=O)c3cc4ccccc4[nH]3)C2)s1 ZINC000012430324 519330757 /nfs/dbraw/zinc/33/07/57/519330757.db2.gz IERODDQSPCVRDK-GOSISDBHSA-N 0 3 435.593 3.994 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OCC ZINC000012416271 521237980 /nfs/dbraw/zinc/23/79/80/521237980.db2.gz ZBFSBCITBMLVTN-OAQYLSRUSA-N 0 3 442.512 3.607 50 30 IHEAHN CCOC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)C(C#N)c1nc(C)cs1 ZINC000022868765 521399594 /nfs/dbraw/zinc/39/95/94/521399594.db2.gz QRQVUTRYKOPVBN-CYBMUJFWSA-N 0 3 442.522 3.955 50 30 IHEAHN COc1cc2c(cc1O)CCN(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]31)[C@@H]2C ZINC000012867692 523019056 /nfs/dbraw/zinc/01/90/56/523019056.db2.gz LKNRIAFOBSDUTE-LOQSIKSVSA-N 0 3 441.568 3.847 50 30 biogenic IHEAHN CN1CCN([C@@H](CNCc2cn(CCC#N)nc2-c2ccccc2)c2cccs2)CC1 ZINC000022912741 523917852 /nfs/dbraw/zinc/91/78/52/523917852.db2.gz SNVVPHYTPRWJSX-QFIPXVFZSA-N 0 3 434.613 3.604 50 30 IHEAHN C[C@@H]1Oc2ccccc2C=C1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCCN(C)C ZINC000013131053 525612455 /nfs/dbraw/zinc/61/24/55/525612455.db2.gz ASUQNNFOHVBDDZ-SBUREZEXSA-N 0 3 432.520 3.708 50 30 IHEAHN Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000005490807 525979667 /nfs/dbraw/zinc/97/96/67/525979667.db2.gz JRJPIWGWCWADFL-MRJHHRETSA-N 0 3 426.513 3.749 50 30 IHEAHN Cn1ccnc1C[C@H]1CCCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000089761409 527443514 /nfs/dbraw/zinc/44/35/14/527443514.db2.gz HCUIHPZPPUNMBG-QGZVFWFLSA-N 0 3 425.602 3.905 50 30 IHEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(C(C)C)cc1 ZINC000013692085 527605693 /nfs/dbraw/zinc/60/56/93/527605693.db2.gz QCQWYGDXYNDKTJ-JOCHJYFZSA-N 0 3 438.572 3.690 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1C ZINC000008996986 556239901 /nfs/dbraw/zinc/23/99/01/556239901.db2.gz CJIAFTXHPSBZPH-QFIPXVFZSA-N 0 3 438.524 3.542 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019884190 556937838 /nfs/dbraw/zinc/93/78/38/556937838.db2.gz VXRHOPFXLDKYAZ-IBGZPJMESA-N 0 3 443.887 3.778 50 30 IHEAHN COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020149832 556990971 /nfs/dbraw/zinc/99/09/71/556990971.db2.gz VHWOURYEAJCLLM-JOCHJYFZSA-N 0 3 434.492 3.971 50 30 IHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000026532721 557243549 /nfs/dbraw/zinc/24/35/49/557243549.db2.gz BFJRFKXCCFWFAT-HXUWFJFHSA-N 0 3 441.459 3.572 50 30 IHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H]1CCCc2ccccc21 ZINC000032777062 557315917 /nfs/dbraw/zinc/31/59/17/557315917.db2.gz MANRKVSGJZEXHC-NRFANRHFSA-N 0 3 439.629 3.778 50 30 IHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)o1 ZINC000102374248 557321394 /nfs/dbraw/zinc/32/13/94/557321394.db2.gz LNAUGHOOWHLVKZ-JBCNATCCSA-N 0 3 426.513 3.749 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000102530541 557342626 /nfs/dbraw/zinc/34/26/26/557342626.db2.gz ITEQWWJBVIRVNR-MRJHHRETSA-N 0 3 426.488 3.516 50 30 IHEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000102539178 557346325 /nfs/dbraw/zinc/34/63/25/557346325.db2.gz CVAIVAPPGKCPLA-MRJHHRETSA-N 0 3 426.488 3.598 50 30 IHEAHN COc1ccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102744865 557377376 /nfs/dbraw/zinc/37/73/76/557377376.db2.gz RSNISNYLXGMGJT-HOGKFDNTSA-N 0 3 433.508 3.550 50 30 IHEAHN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000103002683 557415499 /nfs/dbraw/zinc/41/54/99/557415499.db2.gz RPZFCVKTPLFZJU-DNVJHFABSA-N 0 3 425.444 3.618 50 30 IHEAHN COc1cc2c(cc1OC)CN(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]13)CC2 ZINC000082051641 569304852 /nfs/dbraw/zinc/30/48/52/569304852.db2.gz RVNNKVFSKICXBT-MXYJPJERSA-N 0 3 441.568 3.589 50 30 biogenic IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C)cc1 ZINC000020308036 569359416 /nfs/dbraw/zinc/35/94/16/569359416.db2.gz DGMJAHXAVALJEN-LJQANCHMSA-N 0 3 427.570 3.988 50 30 IHEAHN Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)CC2)c1C ZINC000059410089 569461226 /nfs/dbraw/zinc/46/12/26/569461226.db2.gz SHJTXECRFVESAK-TWFFYWIISA-N 0 3 438.612 3.952 50 30 biogenic IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccncc1 ZINC000008836154 569478015 /nfs/dbraw/zinc/47/80/15/569478015.db2.gz FZFWLLJJBXJRHM-JBCNATCCSA-N 0 3 449.507 3.600 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccnc1 ZINC000008996686 569495729 /nfs/dbraw/zinc/49/57/29/569495729.db2.gz CSMRKJLGVHNMBT-MOBKVPTQSA-N 0 3 437.540 3.632 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(F)cc1 ZINC000009008159 569496184 /nfs/dbraw/zinc/49/61/84/569496184.db2.gz NDIBIGSHZRGCSM-GHNGSUTGSA-N 0 3 431.533 3.663 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020263884 521267658 /nfs/dbraw/zinc/26/76/58/521267658.db2.gz PAHMRZCZFLEEBT-NRFANRHFSA-N 0 3 442.512 3.525 50 30 IHEAHN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCN(C)C ZINC000013427469 521590026 /nfs/dbraw/zinc/59/00/26/521590026.db2.gz JHGVTSHDOHGHOF-QFIPXVFZSA-N 0 3 438.524 3.542 50 30 IHEAHN CN1CCN([C@H](CNCc2cn(CCC#N)nc2-c2ccccc2)c2cccs2)CC1 ZINC000022912744 523922301 /nfs/dbraw/zinc/92/23/01/523922301.db2.gz SNVVPHYTPRWJSX-JOCHJYFZSA-N 0 3 434.613 3.604 50 30 IHEAHN COc1cc(C=NNC(=N)N)ccc1OCc1c(C)c(C)c(Br)c(C)c1C ZINC000006766262 556103683 /nfs/dbraw/zinc/10/36/83/556103683.db2.gz ZRSVMHWJINSKDZ-PGGKNCGUSA-N 0 3 433.350 3.878 50 30 IHEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000033697386 556622309 /nfs/dbraw/zinc/62/23/09/556622309.db2.gz WDGPKBANZWELSM-LJQANCHMSA-N 0 3 436.537 3.628 50 30 IHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000016733162 556632295 /nfs/dbraw/zinc/63/22/95/556632295.db2.gz OVEJOYIGYFWVFK-HSZRJFAPSA-N 0 3 434.536 3.954 50 30 IHEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)n1 ZINC000013734579 556722433 /nfs/dbraw/zinc/72/24/33/556722433.db2.gz RRVYVCNAVAFPGJ-QFIPXVFZSA-N 0 3 436.556 3.747 50 30 IHEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2cccc(Cl)c2)CC1 ZINC000061992859 556767199 /nfs/dbraw/zinc/76/71/99/556767199.db2.gz COBUSKWZMSWAPG-IRXCLELFSA-N 0 3 445.003 3.989 50 30 biogenic IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000019923261 556943930 /nfs/dbraw/zinc/94/39/30/556943930.db2.gz DXHODCNZCWMKAN-QFIPXVFZSA-N 0 3 438.524 3.624 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000019923261 556943931 /nfs/dbraw/zinc/94/39/31/556943931.db2.gz DXHODCNZCWMKAN-QFIPXVFZSA-N 0 3 438.524 3.624 50 30 IHEAHN Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000019938564 556952712 /nfs/dbraw/zinc/95/27/12/556952712.db2.gz KNCULBMFJRNXFR-OAQYLSRUSA-N 0 3 426.513 3.905 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccnc1 ZINC000019957354 556954855 /nfs/dbraw/zinc/95/48/55/556954855.db2.gz LGMGEKNUXNLDGK-QFIPXVFZSA-N 0 3 437.540 3.789 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1F ZINC000020149928 556990854 /nfs/dbraw/zinc/99/08/54/556990854.db2.gz DDNCQQTWZYUBPU-GOSISDBHSA-N 0 3 431.533 3.819 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccncc1 ZINC000020219840 556999881 /nfs/dbraw/zinc/99/98/81/556999881.db2.gz BPAFNMIAJWVRNE-OAQYLSRUSA-N 0 3 449.507 3.757 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cc(OC)ccc1OC ZINC000020265486 557004354 /nfs/dbraw/zinc/00/43/54/557004354.db2.gz VWZSMCZGBCXRKV-HXUWFJFHSA-N 0 3 444.553 3.685 50 30 IHEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000024147889 557139069 /nfs/dbraw/zinc/13/90/69/557139069.db2.gz VKBNBFPIOKXPLA-QFIPXVFZSA-N 0 3 433.508 3.639 50 30 IHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000101294003 557269615 /nfs/dbraw/zinc/26/96/15/557269615.db2.gz JRMVPEBCXLENMA-MOBKVPTQSA-N 0 3 438.499 3.764 50 30 IHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1 ZINC000102553363 557358465 /nfs/dbraw/zinc/35/84/65/557358465.db2.gz DSEMJFSTWYFXNB-HOGKFDNTSA-N 0 3 437.540 3.634 50 30 IHEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102737343 557379533 /nfs/dbraw/zinc/37/95/33/557379533.db2.gz ZCCOKSUVKJWFQI-HOGKFDNTSA-N 0 3 438.572 3.534 50 30 IHEAHN COc1cccc([C@H]2C(C(=O)c3c[nH]c4ccccc43)C(=O)C(=O)N2CCCN(C)C)c1 ZINC000102752270 557383122 /nfs/dbraw/zinc/38/31/22/557383122.db2.gz IXHZBAVCVOEAMV-MOBKVPTQSA-N 0 3 433.508 3.550 50 30 IHEAHN COc1cccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102752270 557383124 /nfs/dbraw/zinc/38/31/24/557383124.db2.gz IXHZBAVCVOEAMV-MOBKVPTQSA-N 0 3 433.508 3.550 50 30 IHEAHN CN(C[C@H]1CCCN(CCc2ccccc2F)C1)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000015067526 568827918 /nfs/dbraw/zinc/82/79/18/568827918.db2.gz NUOGDASCMRWGCS-JOCHJYFZSA-N 0 3 436.571 3.975 50 30 IHEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102701208 568888234 /nfs/dbraw/zinc/88/82/34/568888234.db2.gz NODOOUHVAZMGJF-MOBKVPTQSA-N 0 3 436.552 3.976 50 30 IHEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)c1 ZINC000020149956 569336332 /nfs/dbraw/zinc/33/63/32/569336332.db2.gz MMHMUQNCWURWRA-FQEVSTJZSA-N 0 3 428.916 3.879 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2cccs2)cc1 ZINC000008817455 569476939 /nfs/dbraw/zinc/47/69/39/569476939.db2.gz LQKMOLBBIOPLAP-YDJIHCHBSA-N 0 3 428.554 3.910 50 30 IHEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000008818002 569476953 /nfs/dbraw/zinc/47/69/53/569476953.db2.gz KGQZIOKAOQLHNS-JBCNATCCSA-N 0 3 426.488 3.598 50 30 IHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1 ZINC000009046326 569498359 /nfs/dbraw/zinc/49/83/59/569498359.db2.gz RAOPWVQTHSSRIA-IBGZPJMESA-N 0 3 438.553 3.543 50 30 IHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(C)cc1 ZINC000009067715 569500039 /nfs/dbraw/zinc/50/00/39/569500039.db2.gz OUFPLJVDCFAKQP-HFEWCJDKSA-N 0 3 446.551 3.633 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000009122904 569504234 /nfs/dbraw/zinc/50/42/34/569504234.db2.gz ADVULEBIQBJQCD-SELCWUDQSA-N 0 3 434.323 3.762 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000009271263 569517749 /nfs/dbraw/zinc/51/77/49/569517749.db2.gz KZQAXPGGOIUPRJ-YDJIHCHBSA-N 0 3 444.553 3.529 50 30 IHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000009271591 569517806 /nfs/dbraw/zinc/51/78/06/569517806.db2.gz BAOBBYTXZZYBIJ-MOBKVPTQSA-N 0 3 438.524 3.916 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009301998 569520769 /nfs/dbraw/zinc/52/07/69/569520769.db2.gz OGMUNBJEDVXXIL-WOOAAIBNSA-N 0 3 443.887 3.622 50 30 IHEAHN N#Cc1c2c(sc1NC(=O)CCN1CCCN(Cc3ccc(C#N)cc3)CC1)CCCC2 ZINC000069948048 569525158 /nfs/dbraw/zinc/52/51/58/569525158.db2.gz NASNEJZRPFACRR-UHFFFAOYSA-N 0 3 447.608 3.907 50 30 IHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000009373920 569527121 /nfs/dbraw/zinc/52/71/21/569527121.db2.gz XJNMFTYTZCZDHK-QFIPXVFZSA-N 0 3 438.524 3.709 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009374876 569527213 /nfs/dbraw/zinc/52/72/13/569527213.db2.gz LJIRYUFNSCCBSG-MRJHHRETSA-N 0 3 437.496 3.667 50 30 IHEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccccc2[N+](=O)[O-])cc1 ZINC000000856700 555571442 /nfs/dbraw/zinc/57/14/42/555571442.db2.gz QYWQHIDCLMDJFD-NRFANRHFSA-N 0 3 446.463 3.768 50 30 IHEAHN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009357140 556285119 /nfs/dbraw/zinc/28/51/19/556285119.db2.gz XFALMFBCIDWAGO-QKKBWIMNSA-N 0 3 440.927 3.803 50 30 IHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H]1CCCc2ccccc21 ZINC000032777060 556327550 /nfs/dbraw/zinc/32/75/50/556327550.db2.gz MANRKVSGJZEXHC-OAQYLSRUSA-N 0 3 439.629 3.778 50 30 IHEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000033697384 556622369 /nfs/dbraw/zinc/62/23/69/556622369.db2.gz WDGPKBANZWELSM-IBGZPJMESA-N 0 3 436.537 3.628 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)cc1F ZINC000013735180 556721902 /nfs/dbraw/zinc/72/19/02/556721902.db2.gz KGUSBTFOHWDKFN-FQEVSTJZSA-N 0 3 430.451 3.503 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cccc(Cl)c1 ZINC000019880034 556936831 /nfs/dbraw/zinc/93/68/31/556936831.db2.gz VLQNWYOGFMIFEE-FQEVSTJZSA-N 0 3 442.899 3.599 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000019972582 556956482 /nfs/dbraw/zinc/95/64/82/556956482.db2.gz WNQIJSDKGNLSOM-QFIPXVFZSA-N 0 3 438.524 3.542 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1 ZINC000020229972 557001787 /nfs/dbraw/zinc/00/17/87/557001787.db2.gz PPZJLXZYCRORPL-FQEVSTJZSA-N 0 3 426.538 3.843 50 30 IHEAHN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000020234041 557002027 /nfs/dbraw/zinc/00/20/27/557002027.db2.gz ZNRTVWLYNZXSSP-FQEVSTJZSA-N 0 3 444.553 3.685 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000100191099 557246708 /nfs/dbraw/zinc/24/67/08/557246708.db2.gz RNKBLXUEHMLNRR-YAOQVBECSA-N 0 3 449.507 3.915 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102535647 557344797 /nfs/dbraw/zinc/34/47/97/557344797.db2.gz QHQKHTXYZWHJEZ-SADKCHQCSA-N 0 3 437.496 3.667 50 30 IHEAHN Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1 ZINC000009067610 568927513 /nfs/dbraw/zinc/92/75/13/568927513.db2.gz GHKDGPYLYOVATO-JOCHJYFZSA-N 0 3 437.540 3.565 50 30 biogenic IHEAHN O=C(Oc1cccc(C=Nc2ccc(N3CCNCC3)cc2)c1)c1ccc2c(c1)OCO2 ZINC000252621689 569201731 /nfs/dbraw/zinc/20/17/31/569201731.db2.gz NEQPSVQNMKXVBY-UHFFFAOYSA-N 0 3 429.476 3.795 50 30 IHEAHN C[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@H]13 ZINC000253487716 569283069 /nfs/dbraw/zinc/28/30/69/569283069.db2.gz ONGHYEJNIVIJGS-KCTOCKSFSA-N 0 3 445.003 3.987 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(OC)c1 ZINC000020188346 569355665 /nfs/dbraw/zinc/35/56/65/569355665.db2.gz KTCZCMIYCYQKMW-QFIPXVFZSA-N 0 3 438.524 3.624 50 30 IHEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@H]1C2 ZINC000059409676 569461203 /nfs/dbraw/zinc/46/12/03/569461203.db2.gz COBUSKWZMSWAPG-NMVSFQQOSA-N 0 3 445.003 3.989 50 30 biogenic IHEAHN CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000008837950 569478253 /nfs/dbraw/zinc/47/82/53/569478253.db2.gz POCMJFXEIIEEAA-WOOAAIBNSA-N 0 3 443.569 3.532 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccnc1 ZINC000008838350 569478364 /nfs/dbraw/zinc/47/83/64/569478364.db2.gz AOCIQALVMANBDT-MRJHHRETSA-N 0 3 449.507 3.600 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F ZINC000009008746 569496310 /nfs/dbraw/zinc/49/63/10/569496310.db2.gz RGDKCFSWJLCDPR-JBCNATCCSA-N 0 3 426.488 3.598 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1 ZINC000009240299 569514603 /nfs/dbraw/zinc/51/46/03/569514603.db2.gz DBGRHOOERYYDRB-NHFXJNLRSA-N 0 3 426.538 3.686 50 30 IHEAHN C=CCN1C2=C(C(=O)N(CCN3CCCCC3)C2)[C@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000035834578 518855542 /nfs/dbraw/zinc/85/55/42/518855542.db2.gz AJXKCEWLUXCMOP-FQEVSTJZSA-N 0 3 448.489 3.540 50 30 IHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(F)c(F)c1F ZINC000032777009 519175953 /nfs/dbraw/zinc/17/59/53/519175953.db2.gz ZKDABMFQVSEPFF-UHFFFAOYSA-N 0 3 439.507 3.641 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 ZINC000009334841 520652365 /nfs/dbraw/zinc/65/23/65/520652365.db2.gz KCBSTCSDWREXNS-JBCNATCCSA-N 0 3 426.488 3.598 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 ZINC000009334841 520652374 /nfs/dbraw/zinc/65/23/74/520652374.db2.gz KCBSTCSDWREXNS-JBCNATCCSA-N 0 3 426.488 3.598 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(OC)cc1 ZINC000009271610 520653984 /nfs/dbraw/zinc/65/39/84/520653984.db2.gz SVOLWZTWELNKMG-LFVOPCPISA-N 0 3 443.569 3.532 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000006785153 520654478 /nfs/dbraw/zinc/65/44/78/520654478.db2.gz GQNXQXCOHQVUOP-JBCNATCCSA-N 0 3 426.513 3.830 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(F)cc1 ZINC000020149930 520659026 /nfs/dbraw/zinc/65/90/26/520659026.db2.gz OMVBDXVCJUNQMK-GOSISDBHSA-N 0 3 431.533 3.819 50 30 IHEAHN COc1cc2c(cc1O)CCN(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]13)[C@@H]2C ZINC000012867701 523021221 /nfs/dbraw/zinc/02/12/21/523021221.db2.gz LKNRIAFOBSDUTE-AVWLOEFTSA-N 0 3 441.568 3.847 50 30 biogenic IHEAHN COc1ccccc1[C@@H]1C(C(=O)c2c[nH]c3ccccc23)=C(O)C(=O)N1CCCN(C)C ZINC000013683746 524747819 /nfs/dbraw/zinc/74/78/19/524747819.db2.gz NJNWMBTYQKDWDU-JOCHJYFZSA-N 0 3 433.508 3.707 50 30 IHEAHN Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1 ZINC000013569862 525370342 /nfs/dbraw/zinc/37/03/42/525370342.db2.gz ZQQQAMOKGLXOSW-QFIPXVFZSA-N 0 3 437.540 3.565 50 30 IHEAHN Cc1cc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)ccc1OCC(C)C ZINC000013451484 526199924 /nfs/dbraw/zinc/19/99/24/526199924.db2.gz XHGILBMVFLBGQU-JOCHJYFZSA-N 0 3 437.540 3.565 50 30 IHEAHN C=CCNC(=O)N(Cc1cccc(C)c1)c1ccc(CC(=O)NCCN2CCCC2)cc1 ZINC000034680142 555813456 /nfs/dbraw/zinc/81/34/56/555813456.db2.gz WNPCKIIZJUZOLT-UHFFFAOYSA-N 0 3 434.584 3.652 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1F ZINC000015228444 556512788 /nfs/dbraw/zinc/51/27/88/556512788.db2.gz GYNYCLXIHBSWGC-FQEVSTJZSA-N 0 3 430.451 3.503 50 30 IHEAHN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000016729158 556631101 /nfs/dbraw/zinc/63/11/01/556631101.db2.gz WORVYGTVXHCKOS-QFIPXVFZSA-N 0 3 440.515 3.927 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)cc1F ZINC000013735177 556721877 /nfs/dbraw/zinc/72/18/77/556721877.db2.gz KGUSBTFOHWDKFN-HXUWFJFHSA-N 0 3 430.451 3.503 50 30 IHEAHN CN(C)CCN(Cc1cccc(C#N)c1)C(=O)Nc1cccc(Cl)c1N1CCOCC1 ZINC000078714350 556735253 /nfs/dbraw/zinc/73/52/53/556735253.db2.gz UXLZNBXVHNXRPG-UHFFFAOYSA-N 0 3 441.963 3.644 50 30 IHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000019358602 556745667 /nfs/dbraw/zinc/74/56/67/556745667.db2.gz XHZVWFCIJALMSH-NRFANRHFSA-N 0 3 426.488 3.673 50 30 IHEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1C1=Cc2ccccc2OC1 ZINC000019861492 556933712 /nfs/dbraw/zinc/93/37/12/556933712.db2.gz MEVTVXTTWOZENM-NRFANRHFSA-N 0 3 438.911 3.583 50 30 IHEAHN COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020149831 556990886 /nfs/dbraw/zinc/99/08/86/556990886.db2.gz VHWOURYEAJCLLM-QFIPXVFZSA-N 0 3 434.492 3.971 50 30 IHEAHN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccccc3F)ccc2O1 ZINC000102735338 557372901 /nfs/dbraw/zinc/37/29/01/557372901.db2.gz MHEYQQHXVLVCBM-CBLITQMPSA-N 0 3 438.499 3.523 50 30 IHEAHN C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN(C)C)c1 ZINC000016752556 568830263 /nfs/dbraw/zinc/83/02/63/568830263.db2.gz GUYKIKWAUHJQEX-QFIPXVFZSA-N 0 3 436.483 3.994 50 30 IHEAHN COc1ccc(/C=N/OCC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1 ZINC000001764925 568905789 /nfs/dbraw/zinc/90/57/89/568905789.db2.gz NMSNGTHWQGKAJU-WYMPLXKRSA-N 0 3 426.542 3.777 50 30 IHEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(C)cc1 ZINC000020219514 569356847 /nfs/dbraw/zinc/35/68/47/569356847.db2.gz NNWXTCKGUZVPSF-JOCHJYFZSA-N 0 3 446.551 3.790 50 30 IHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000008901106 569484261 /nfs/dbraw/zinc/48/42/61/569484261.db2.gz XEFBMOBEGUPPQZ-AYWGPLOBSA-N 0 3 434.536 3.933 50 30 IHEAHN COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000008988178 569494914 /nfs/dbraw/zinc/49/49/14/569494914.db2.gz LUJJYZDACSSRHS-HOGKFDNTSA-N 0 3 434.492 3.815 50 30 IHEAHN C=CCOC[C@@H](O)CN(CCCOC)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036313026 518982867 /nfs/dbraw/zinc/98/28/67/518982867.db2.gz KEVMWGWPMNVMEW-QFIPXVFZSA-N 0 3 443.588 3.734 50 30 IHEAHN C=CCn1cnnc1SCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000014640203 519284605 /nfs/dbraw/zinc/28/46/05/519284605.db2.gz NNUSZUBAYMYYAE-UHFFFAOYSA-N 0 3 448.596 3.517 50 30 IHEAHN CCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3 ZINC000012140883 520639264 /nfs/dbraw/zinc/63/92/64/520639264.db2.gz YKIYFXIJKHRIOV-UHFFFAOYSA-N 0 3 436.537 3.928 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)cc1 ZINC000012438458 520657630 /nfs/dbraw/zinc/65/76/30/520657630.db2.gz MLCNVOJRTLKANY-JOCHJYFZSA-N 0 3 438.524 3.629 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)cc1 ZINC000012438458 520657638 /nfs/dbraw/zinc/65/76/38/520657638.db2.gz MLCNVOJRTLKANY-JOCHJYFZSA-N 0 3 438.524 3.629 50 30 IHEAHN Cc1cc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)ccc1OCC(C)C ZINC000013451488 526199970 /nfs/dbraw/zinc/19/99/70/526199970.db2.gz XHGILBMVFLBGQU-QFIPXVFZSA-N 0 3 437.540 3.565 50 30 IHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1 ZINC000016699792 556629478 /nfs/dbraw/zinc/62/94/78/556629478.db2.gz MJYWBTHODORLSR-OAQYLSRUSA-N 0 3 426.488 3.754 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3cccc(OCC)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000016733790 556632465 /nfs/dbraw/zinc/63/24/65/556632465.db2.gz PDVZHJLKCIPEOB-JOCHJYFZSA-N 0 3 438.524 3.624 50 30 IHEAHN C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2cccc(Cl)c2)CC1 ZINC000061992860 556767005 /nfs/dbraw/zinc/76/70/05/556767005.db2.gz COBUSKWZMSWAPG-KAVBHCITSA-N 0 3 445.003 3.989 50 30 biogenic IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1OC ZINC000019771401 556913050 /nfs/dbraw/zinc/91/30/50/556913050.db2.gz HJUWBOSFWNIAKW-QFIPXVFZSA-N 0 3 438.524 3.624 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1OC ZINC000019938579 556952673 /nfs/dbraw/zinc/95/26/73/556952673.db2.gz BKXSALSVHQFMNZ-QFIPXVFZSA-N 0 3 438.524 3.542 50 30 IHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020057703 556975366 /nfs/dbraw/zinc/97/53/66/556975366.db2.gz CHUOPEDPUREZJS-OAQYLSRUSA-N 0 3 426.488 3.754 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1F ZINC000020149927 556990975 /nfs/dbraw/zinc/99/09/75/556990975.db2.gz DDNCQQTWZYUBPU-SFHVURJKSA-N 0 3 431.533 3.819 50 30 IHEAHN Cc1nc2c(cnn2-c2ccc(F)cc2)c(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1 ZINC000048365886 557075046 /nfs/dbraw/zinc/07/50/46/557075046.db2.gz WPLQFYRRQALZDG-UHFFFAOYSA-N 0 3 441.514 3.847 50 30 IHEAHN CCN=C(NCc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000100074324 557228029 /nfs/dbraw/zinc/22/80/29/557228029.db2.gz MBLRGJZEPDZPRE-GOSISDBHSA-N 0 3 445.928 3.600 50 30 IHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(F)cc1 ZINC000102542610 557348392 /nfs/dbraw/zinc/34/83/92/557348392.db2.gz CIUVMKFDAHHRAB-HOGKFDNTSA-N 0 3 440.515 3.906 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(F)cc1 ZINC000102542610 557348395 /nfs/dbraw/zinc/34/83/95/557348395.db2.gz CIUVMKFDAHHRAB-HOGKFDNTSA-N 0 3 440.515 3.906 50 30 IHEAHN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000102560229 557358985 /nfs/dbraw/zinc/35/89/85/557358985.db2.gz JJGIUEABQOUDIC-HOGKFDNTSA-N 0 3 437.540 3.634 50 30 IHEAHN COc1ccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102744868 557377659 /nfs/dbraw/zinc/37/76/59/557377659.db2.gz RSNISNYLXGMGJT-MOBKVPTQSA-N 0 3 433.508 3.550 50 30 IHEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)s1 ZINC000102932596 557413091 /nfs/dbraw/zinc/41/30/91/557413091.db2.gz DYHSHCNEQQRDRU-HVESIFNPSA-N 0 3 433.961 3.787 50 30 IHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1Cl ZINC000102931812 557413110 /nfs/dbraw/zinc/41/31/10/557413110.db2.gz NNKHEQQGXMUUAR-LFVOPCPISA-N 0 3 432.904 3.623 50 30 IHEAHN COc1ccc2[nH]c3c(nc(C)n(/N=C/c4ccc(OC)c(CN5CCCC5)c4)c3=O)c2c1 ZINC000002238088 569212235 /nfs/dbraw/zinc/21/22/35/569212235.db2.gz CLCRDBUASVXZOS-VULFUBBASA-N 0 3 445.523 3.681 50 30 IHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1OC ZINC000020150205 569336314 /nfs/dbraw/zinc/33/63/14/569336314.db2.gz DHMTWZHPOHINNL-IBGZPJMESA-N 0 3 443.569 3.689 50 30 IHEAHN Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)CC2)c1C ZINC000059410094 569461232 /nfs/dbraw/zinc/46/12/32/569461232.db2.gz HBYHOCYVPJTQJN-YCLOWJFKSA-N 0 3 438.612 3.951 50 30 biogenic IHEAHN COc1cccc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccc(F)cc3)oc21 ZINC000008837490 569478214 /nfs/dbraw/zinc/47/82/14/569478214.db2.gz ACMWODPQKUSPPV-NHFXJNLRSA-N 0 3 438.455 3.564 50 30 IHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 ZINC000008837289 569478243 /nfs/dbraw/zinc/47/82/43/569478243.db2.gz CQZOSDAWZXTKBQ-WOOAAIBNSA-N 0 3 443.341 3.823 50 30 IHEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008996617 569495739 /nfs/dbraw/zinc/49/57/39/569495739.db2.gz VCFYQZYEMCKKTM-HOGKFDNTSA-N 0 3 436.552 3.976 50 30 IHEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000009235181 569514096 /nfs/dbraw/zinc/51/40/96/569514096.db2.gz NKHLHXVVNFZARR-YDJIHCHBSA-N 0 3 428.916 3.722 50 30 IHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1Cl ZINC000009241565 569514727 /nfs/dbraw/zinc/51/47/27/569514727.db2.gz YLIDAHRCBPAUET-SFHVURJKSA-N 0 3 434.945 3.940 50 30 IHEAHN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1 ZINC000009313436 569521955 /nfs/dbraw/zinc/52/19/55/569521955.db2.gz KUAXYFMVSHIZEV-QFIPXVFZSA-N 0 3 437.540 3.646 50 30 IHEAHN