smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccn1 ZINC000020230767 520602024 /nfs/dbraw/zinc/60/20/24/520602024.db2.gz CNFNYEYIVDFTKJ-QFIPXVFZSA-N 1 0 437.540 3.709 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cc(OC)ccc1OC ZINC000020264647 520602353 /nfs/dbraw/zinc/60/23/53/520602353.db2.gz MJIIXAKEWBUJOH-OAQYLSRUSA-N 1 0 442.512 3.607 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccnc1 ZINC000013127455 520602923 /nfs/dbraw/zinc/60/29/23/520602923.db2.gz GJFACDHDAATRFU-GAJHUEQPSA-N 1 0 449.551 3.715 50 30 IHEARO CCN1[C@@H](c2ccc(Cl)cc2)[C@@H](C[NH2+]Cc2ccc(C#CCCO)cc2)C[C@@]1(C)CO ZINC000055091206 521730291 /nfs/dbraw/zinc/73/02/91/521730291.db2.gz VEOCVZFBWDDNDO-AFESJLNVSA-N 1 0 441.015 3.998 50 30 IHEARO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(C#CC(C)(C)O)s1)[N+](C)(C)CC3)OCO2 ZINC000012296284 521890177 /nfs/dbraw/zinc/89/01/77/521890177.db2.gz XDSDRDVIRKOXJD-QGZVFWFLSA-N 1 0 442.557 3.554 50 30 biogenic IHEARO COc1cc2c(cc1OC)C[N@H+](C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]13)CC2 ZINC000082051638 523033393 /nfs/dbraw/zinc/03/33/93/523033393.db2.gz RVNNKVFSKICXBT-XEKKGZIOSA-N 1 0 441.568 3.589 50 30 biogenic IHEARO C[C@H]1Oc2ccccc2C=C1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000013131058 525064213 /nfs/dbraw/zinc/06/42/13/525064213.db2.gz ASUQNNFOHVBDDZ-UZUQRXQVSA-N 1 0 432.520 3.708 50 30 IHEARO O=C(Nc1ccnn1C1CC[NH+](Cc2ccc(C#CCCO)cc2)CC1)c1cccc(F)c1 ZINC000012458631 527461418 /nfs/dbraw/zinc/46/14/18/527461418.db2.gz RKNVCAOVFMHUFB-UHFFFAOYSA-N 1 0 446.526 3.846 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000008744012 556208487 /nfs/dbraw/zinc/20/84/87/556208487.db2.gz XPHKUKXNMLBIOC-NHFXJNLRSA-N 1 0 428.916 3.722 50 30 IHEARO C[C@@H]1c2cc3c(cc2C2(CCCC2)C[N@H+]1C[C@@H](O)COc1ccc(C#N)cc1)OCCO3 ZINC000032900872 556535035 /nfs/dbraw/zinc/53/50/35/556535035.db2.gz HHNPPGPJEGHUBY-UYAOXDASSA-N 1 0 434.536 3.958 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(CC)cc2)cc1 ZINC000016733159 556632283 /nfs/dbraw/zinc/63/22/83/556632283.db2.gz OVEJOYIGYFWVFK-QHCPKHFHSA-N 1 0 434.536 3.954 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)cc1C ZINC000017138291 556669428 /nfs/dbraw/zinc/66/94/28/556669428.db2.gz LMRXIYALCUKKBL-JOCHJYFZSA-N 1 0 437.540 3.709 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019787713 556914022 /nfs/dbraw/zinc/91/40/22/556914022.db2.gz UXGIVANBJWJPFQ-VOCPSOEZSA-N 1 0 449.507 3.915 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019884192 556938355 /nfs/dbraw/zinc/93/83/55/556938355.db2.gz VXRHOPFXLDKYAZ-LJQANCHMSA-N 1 0 443.887 3.778 50 30 IHEARO Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccncc1 ZINC000019929602 556947631 /nfs/dbraw/zinc/94/76/31/556947631.db2.gz ROEJOQQGDOEYMB-QFIPXVFZSA-N 1 0 437.540 3.707 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 ZINC000020081823 556978753 /nfs/dbraw/zinc/97/87/53/556978753.db2.gz PZSSSLBUZBKEQM-NRFANRHFSA-N 1 0 426.488 3.754 50 30 IHEARO COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000020133769 556988206 /nfs/dbraw/zinc/98/82/06/556988206.db2.gz QMPNLMKNJBCRFV-QFIPXVFZSA-N 1 0 434.492 3.971 50 30 IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(C)o3)oc21 ZINC000020219425 556999664 /nfs/dbraw/zinc/99/96/64/556999664.db2.gz ORRKWIBDBGZGEL-FQEVSTJZSA-N 1 0 438.480 3.873 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)o1 ZINC000020358351 557011706 /nfs/dbraw/zinc/01/17/06/557011706.db2.gz YSXKIBOBRNAHIU-KSFYIVLOSA-N 1 0 438.524 3.832 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)o1 ZINC000020358350 557011766 /nfs/dbraw/zinc/01/17/66/557011766.db2.gz YSXKIBOBRNAHIU-AOMKIAJQSA-N 1 0 438.524 3.832 50 30 IHEARO CCN(CC)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000102595846 557357253 /nfs/dbraw/zinc/35/72/53/557357253.db2.gz NUYDBNSIIXYZLT-SFEJASTKSA-N 1 0 449.642 3.715 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)cc1F ZINC000102597338 557357539 /nfs/dbraw/zinc/35/75/39/557357539.db2.gz LDMSSYDOCFNOSS-LFVOPCPISA-N 1 0 432.517 3.658 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000102711744 557373719 /nfs/dbraw/zinc/37/37/19/557373719.db2.gz MRGNCLFJPOMYFR-MRJHHRETSA-N 1 0 426.488 3.596 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccco1 ZINC000102872860 557395853 /nfs/dbraw/zinc/39/58/53/557395853.db2.gz RNDNMHNJASXELT-MPFCKMIDSA-N 1 0 438.524 3.757 50 30 IHEARO O=S(=O)(c1cccc(F)c1)N1CCC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096309849 557776795 /nfs/dbraw/zinc/77/67/95/557776795.db2.gz ZSOGBPNPGIZKMN-JOCHJYFZSA-N 1 0 443.548 3.623 50 30 IHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cnn1-c1ccccc1 ZINC000004042383 562941258 /nfs/dbraw/zinc/94/12/58/562941258.db2.gz BUWDWAZOXAGGKJ-HSZRJFAPSA-N 1 0 444.535 3.711 50 30 IHEARO CN(CC1CC[NH+](CCc2ccc(F)cc2)CC1)C(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000011874706 568820846 /nfs/dbraw/zinc/82/08/46/568820846.db2.gz SSIFCIKOYIPXJV-UHFFFAOYSA-N 1 0 426.532 3.568 50 30 IHEARO COCCN(Cc1ccc(C#CCCO)cc1)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000014980956 568827619 /nfs/dbraw/zinc/82/76/19/568827619.db2.gz NPNDCWXUVVVIFG-AREMUKBSSA-N 1 0 446.635 3.748 50 30 IHEARO Cc1cccc(CN2CCN(Cc3ccccc3C#Cc3ccccc3)C[C@H]2CCO)n1 ZINC000104557887 568837566 /nfs/dbraw/zinc/83/75/66/568837566.db2.gz NUEFLBKDAINVCW-MUUNZHRXSA-N 1 0 425.576 3.859 50 30 IHEARO C=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169679414 568991118 /nfs/dbraw/zinc/99/11/18/568991118.db2.gz VJNQDKWAOBBWBM-GMAHTHKFSA-N 1 0 425.960 3.514 50 30 IHEARO C[C@H]1c2cc3c(cc2C2(CCCC2)C[N@H+]1C[C@H](O)COc1ccc(C#N)cc1)OCCO3 ZINC000036389941 569096719 /nfs/dbraw/zinc/09/67/19/569096719.db2.gz HHNPPGPJEGHUBY-ICSRJNTNSA-N 1 0 434.536 3.958 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020150027 569336339 /nfs/dbraw/zinc/33/63/39/569336339.db2.gz LVIFRBZZSUNPMJ-NRFANRHFSA-N 1 0 449.463 3.871 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020149652 569336374 /nfs/dbraw/zinc/33/63/74/569336374.db2.gz BCUKCVAZCHWNGO-IBGZPJMESA-N 1 0 443.569 3.689 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccco1 ZINC000020219848 569356840 /nfs/dbraw/zinc/35/68/40/569356840.db2.gz JNUHQLORIBJJGA-HXUWFJFHSA-N 1 0 438.480 3.955 50 30 IHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020227536 569357015 /nfs/dbraw/zinc/35/70/15/569357015.db2.gz ZJOZKBDXYXASRW-QFIPXVFZSA-N 1 0 438.499 3.921 50 30 IHEARO C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020263842 569358391 /nfs/dbraw/zinc/35/83/91/569358391.db2.gz ICDZZZDJZJFCNK-FQEVSTJZSA-N 1 0 426.538 3.843 50 30 IHEARO C[NH+]1CCC(N(c2ccccc2)S(=O)(=O)c2ccc(C#N)c(Br)c2)CC1 ZINC000225713690 569407464 /nfs/dbraw/zinc/40/74/64/569407464.db2.gz CHCZAOQSBJEEMR-UHFFFAOYSA-N 1 0 434.359 3.610 50 30 IHEARO CC[NH+]=C(NCc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000008425128 569464143 /nfs/dbraw/zinc/46/41/43/569464143.db2.gz MBLRGJZEPDZPRE-SFHVURJKSA-N 1 0 445.928 3.600 50 30 IHEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]C4CCN(Cc5ccccc5)CC4)[C@H]3[C@H]3O[C@@]312 ZINC000008738320 569472704 /nfs/dbraw/zinc/47/27/04/569472704.db2.gz XGQWRBZNQZVZFX-JMRSBHDGSA-N 1 0 438.612 3.766 50 30 biogenic IHEARO COc1cc(CC/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\O)ccc1O ZINC000008762727 569474331 /nfs/dbraw/zinc/47/43/31/569474331.db2.gz PDDZKGZVBBHUEO-FLVDCRJSSA-N 1 0 428.485 3.520 50 30 biogenic IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccccc1F ZINC000009008393 569496244 /nfs/dbraw/zinc/49/62/44/569496244.db2.gz FDBQOFZWJHWMHR-HOGKFDNTSA-N 1 0 440.515 3.988 50 30 IHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009177482 569509741 /nfs/dbraw/zinc/50/97/41/569509741.db2.gz MJCLKYXWVGEFHZ-MRJHHRETSA-N 1 0 440.927 3.888 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009178718 569509834 /nfs/dbraw/zinc/50/98/34/569509834.db2.gz XIQNDCAPECBJMZ-HOGKFDNTSA-N 1 0 438.499 3.764 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)cc1F ZINC000009331674 569523079 /nfs/dbraw/zinc/52/30/79/569523079.db2.gz PTEBZMTYPSNBPC-LJQANCHMSA-N 1 0 432.517 3.814 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009350434 569524808 /nfs/dbraw/zinc/52/48/08/569524808.db2.gz IKJHDGNOYIHHIF-JOCHJYFZSA-N 1 0 438.524 3.711 50 30 IHEARO COc1ccc(CC(=[NH2+])NOC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1OC ZINC000009380203 569527878 /nfs/dbraw/zinc/52/78/78/569527878.db2.gz FYZRLNMIXKEKJU-NSHDSACASA-N 1 0 427.284 3.836 50 30 IHEARO COc1ccc(C2=C(N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)c3ccccc3C2=O)cc1 ZINC000020852372 569587161 /nfs/dbraw/zinc/58/71/61/569587161.db2.gz FLBXJQUELCZDSV-UHFFFAOYSA-N 1 0 445.563 3.566 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 ZINC000019792660 517640535 /nfs/dbraw/zinc/64/05/35/517640535.db2.gz FHDVSHHHQXOUIY-FQEVSTJZSA-N 1 0 441.459 3.654 50 30 IHEARO C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH+](C[C@H](C)Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000012098816 518601903 /nfs/dbraw/zinc/60/19/03/518601903.db2.gz XWPXNZFBSFEKBG-CJAUYULYSA-N 1 0 441.572 3.583 50 30 IHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc6c(c5)OCO6)CC4)[C@H]3C[C@@H]12 ZINC000061991170 518663722 /nfs/dbraw/zinc/66/37/22/518663722.db2.gz HFHCYGOTYVAQTL-WGFBCYIXSA-N 1 0 438.568 3.852 50 30 biogenic IHEARO C=CCOc1c(Br)cc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1OCC ZINC000012520455 519003316 /nfs/dbraw/zinc/00/33/16/519003316.db2.gz NAABBTLYBACISY-GOSISDBHSA-N 1 0 442.317 3.859 50 30 IHEARO CC(C)(O)C#Cc1cccc(C(=O)N2CC[C@@]3(C2)CCC[N@H+](CCc2ccccc2)C3)c1 ZINC000012712341 519332257 /nfs/dbraw/zinc/33/22/57/519332257.db2.gz VLDZRHUYYOWQLB-NDEPHWFRSA-N 1 0 430.592 3.980 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)cc1Cl ZINC000102864044 520841863 /nfs/dbraw/zinc/84/18/63/520841863.db2.gz ZCZURIBHEMHREZ-NHFXJNLRSA-N 1 0 443.931 3.507 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000012416270 521268934 /nfs/dbraw/zinc/26/89/34/521268934.db2.gz ZBFSBCITBMLVTN-NRFANRHFSA-N 1 0 442.512 3.607 50 30 IHEARO COc1ccc(NC(=O)CON=C(N)c2cccc(C[NH+]3CCCCC3)c2)cc1Cl ZINC000062582133 524500279 /nfs/dbraw/zinc/50/02/79/524500279.db2.gz QGJIOAOWQXIQIL-UHFFFAOYSA-N 1 0 430.936 3.610 50 30 IHEARO Cc1nn(CCC#N)c(C)c1CCC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000012852560 526274769 /nfs/dbraw/zinc/27/47/69/526274769.db2.gz BVBCQCRRIYYIEU-UHFFFAOYSA-N 1 0 427.980 3.780 50 30 IHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1C1=Cc2ccccc2OC1 ZINC000019861494 556933729 /nfs/dbraw/zinc/93/37/29/556933729.db2.gz MEVTVXTTWOZENM-OAQYLSRUSA-N 1 0 438.911 3.583 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000019885270 556938274 /nfs/dbraw/zinc/93/82/74/556938274.db2.gz XQCGHZBUMMQIBK-FQEVSTJZSA-N 1 0 428.916 3.879 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000019885224 556938316 /nfs/dbraw/zinc/93/83/16/556938316.db2.gz JGHSXSZZNWEJDF-JOCHJYFZSA-N 1 0 438.499 3.839 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)cc2)c(C)c1 ZINC000019928825 556946642 /nfs/dbraw/zinc/94/66/42/556946642.db2.gz LIYHPETVYDFFKN-QFIPXVFZSA-N 1 0 438.524 3.542 50 30 IHEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000019938565 556952700 /nfs/dbraw/zinc/95/27/00/556952700.db2.gz KNCULBMFJRNXFR-NRFANRHFSA-N 1 0 426.513 3.905 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC)cc1 ZINC000020171539 556994760 /nfs/dbraw/zinc/99/47/60/556994760.db2.gz UVFQCUQAJYKJIH-NRFANRHFSA-N 1 0 426.513 3.907 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000020229830 557001693 /nfs/dbraw/zinc/00/16/93/557001693.db2.gz GYLWEILDFIHPAX-QFIPXVFZSA-N 1 0 438.499 3.921 50 30 IHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020264688 557004245 /nfs/dbraw/zinc/00/42/45/557004245.db2.gz LNXVWONZZQOYKP-NRFANRHFSA-N 1 0 426.513 3.907 50 30 IHEARO CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020264563 557004266 /nfs/dbraw/zinc/00/42/66/557004266.db2.gz XVENGLWISXVCEO-FQEVSTJZSA-N 1 0 444.553 3.685 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccncc1 ZINC000020291981 557005848 /nfs/dbraw/zinc/00/58/48/557005848.db2.gz VKGYGXXIPRKYHV-UZUQRXQVSA-N 1 0 449.551 3.715 50 30 aggregator IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccncc2)cc1 ZINC000020437035 557016945 /nfs/dbraw/zinc/01/69/45/557016945.db2.gz CJEIJTPYPOMSOP-JOCHJYFZSA-N 1 0 435.524 3.567 50 30 IHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000101313383 557272213 /nfs/dbraw/zinc/27/22/13/557272213.db2.gz FYBIKRFOIDAECY-MOBKVPTQSA-N 1 0 438.499 3.764 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2)cc1Cl ZINC000102930186 557414018 /nfs/dbraw/zinc/41/40/18/557414018.db2.gz MOIGSVDYISBLSX-NHFXJNLRSA-N 1 0 428.916 3.722 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccco1 ZINC000005799452 557848798 /nfs/dbraw/zinc/84/87/98/557848798.db2.gz QCKKSCFLERTINX-JBCNATCCSA-N 1 0 426.513 3.830 50 30 IHEARO N#Cc1ccc(OC[C@H](O)C[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000003399442 562935161 /nfs/dbraw/zinc/93/51/61/562935161.db2.gz FUXZYKBZWQNXAX-AREMUKBSSA-N 1 0 442.559 3.946 50 30 IHEARO C=CCN1C(=O)c2ccc(C(=O)NC[C@H](c3cccs3)[NH+]3CCC(C)CC3)cc2C1=O ZINC000014515185 569159288 /nfs/dbraw/zinc/15/92/88/569159288.db2.gz NZQOTSVWQPZKCX-HXUWFJFHSA-N 1 0 437.565 3.733 50 30 IHEARO Cc1cc(N2CC[N@@H+](Cc3ccc(C#N)cc3)C[C@H]2C)nc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000225397813 569297172 /nfs/dbraw/zinc/29/71/72/569297172.db2.gz DJYKJAVHGJHUHE-GOSISDBHSA-N 1 0 428.496 3.943 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000020130435 569335317 /nfs/dbraw/zinc/33/53/17/569335317.db2.gz MYHQTFDOGYOUAX-NRFANRHFSA-N 1 0 437.496 3.823 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020149653 569336365 /nfs/dbraw/zinc/33/63/65/569336365.db2.gz BCUKCVAZCHWNGO-LJQANCHMSA-N 1 0 443.569 3.689 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1OC ZINC000020150206 569336461 /nfs/dbraw/zinc/33/64/61/569336461.db2.gz DHMTWZHPOHINNL-LJQANCHMSA-N 1 0 443.569 3.689 50 30 IHEARO CCCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020150213 569336539 /nfs/dbraw/zinc/33/65/39/569336539.db2.gz KRJRSWGOPGNDPS-IBGZPJMESA-N 1 0 443.569 3.689 50 30 IHEARO Cc1ccc(N2CC[NH+](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 569461357 /nfs/dbraw/zinc/46/13/57/569461357.db2.gz SIYYOCXGINPJHS-SQISJKOFSA-N 1 0 438.612 3.952 50 30 biogenic IHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Cl)c2)s1 ZINC000008838070 569478239 /nfs/dbraw/zinc/47/82/39/569478239.db2.gz HCKFGPOWFAZIDP-KRWDZBQOSA-N 1 0 433.961 3.943 50 30 IHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000008915049 569485497 /nfs/dbraw/zinc/48/54/97/569485497.db2.gz YJHGEIVCATZRBB-YDJIHCHBSA-N 1 0 428.916 3.722 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008919195 569486397 /nfs/dbraw/zinc/48/63/97/569486397.db2.gz IUWAQKCIHHMLGL-MRJHHRETSA-N 1 0 437.496 3.748 50 30 IHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000008920845 569486528 /nfs/dbraw/zinc/48/65/28/569486528.db2.gz TXMVLYSJQGNLEH-MOBKVPTQSA-N 1 0 438.524 3.998 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)cc1 ZINC000009042904 569497742 /nfs/dbraw/zinc/49/77/42/569497742.db2.gz HENBFXMIFVIHQE-NRFANRHFSA-N 1 0 426.488 3.754 50 30 IHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1cccs1 ZINC000009046327 569498338 /nfs/dbraw/zinc/49/83/38/569498338.db2.gz RAOPWVQTHSSRIA-LJQANCHMSA-N 1 0 438.553 3.543 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cc(OC)ccc1OC ZINC000009046869 569498414 /nfs/dbraw/zinc/49/84/14/569498414.db2.gz OICFXBBJNSOVSI-NHFXJNLRSA-N 1 0 444.553 3.529 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)cc1F ZINC000009353820 569524931 /nfs/dbraw/zinc/52/49/31/569524931.db2.gz XVAAHCCSTRKUCZ-NRFANRHFSA-N 1 0 444.478 3.892 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccncc2)cc1 ZINC000020437030 519021554 /nfs/dbraw/zinc/02/15/54/519021554.db2.gz CJEIJTPYPOMSOP-QFIPXVFZSA-N 1 0 435.524 3.567 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013597890 520653440 /nfs/dbraw/zinc/65/34/40/520653440.db2.gz ARPBWAAKMACFGF-XRNAITRYSA-N 1 0 449.507 3.915 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013552635 521267841 /nfs/dbraw/zinc/26/78/41/521267841.db2.gz RJSPWXSLUXAYIO-QFIPXVFZSA-N 1 0 438.524 3.624 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1 ZINC000008837288 524053872 /nfs/dbraw/zinc/05/38/72/524053872.db2.gz CQZOSDAWZXTKBQ-LFVOPCPISA-N 1 0 443.341 3.823 50 30 IHEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](C[NH+]3CCC(O)(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000082051433 525347819 /nfs/dbraw/zinc/34/78/19/525347819.db2.gz OUNZEIYMOPNVQS-NAMJAVGUSA-N 1 0 439.596 3.583 50 30 biogenic IHEARO Cc1ccc(C(=[NH2+])NOC(=O)c2cccc(Cn3cc(C(F)(F)F)ccc3=O)c2)cc1 ZINC000012369909 525941857 /nfs/dbraw/zinc/94/18/57/525941857.db2.gz PWOGOWBCRZQGLR-UHFFFAOYSA-N 1 0 429.398 3.701 50 30 IHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)o1 ZINC000017748082 526021913 /nfs/dbraw/zinc/02/19/13/526021913.db2.gz PLOXLVMXQJHVRQ-OAQYLSRUSA-N 1 0 426.513 3.905 50 30 IHEARO NC(=NOCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1C[NH+]1CCCCC1 ZINC000058157152 526804632 /nfs/dbraw/zinc/80/46/32/526804632.db2.gz LVMYQLMWJMTDGY-UHFFFAOYSA-N 1 0 445.907 3.510 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccn1 ZINC000008738380 556205131 /nfs/dbraw/zinc/20/51/31/556205131.db2.gz WUGDGPNIUNCJID-HOGKFDNTSA-N 1 0 437.540 3.552 50 30 IHEARO COc1ccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013726084 556719393 /nfs/dbraw/zinc/71/93/93/556719393.db2.gz HSHRNTRVJKFLNN-QFIPXVFZSA-N 1 0 433.508 3.707 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccs1 ZINC000019972606 556956448 /nfs/dbraw/zinc/95/64/48/556956448.db2.gz SFCKSZJGULZOQB-HXUWFJFHSA-N 1 0 428.554 3.985 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F ZINC000020135465 556988297 /nfs/dbraw/zinc/98/82/97/556988297.db2.gz HXCOUXBQZOGUCD-OAQYLSRUSA-N 1 0 426.488 3.754 50 30 IHEARO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020219453 556999901 /nfs/dbraw/zinc/99/99/01/556999901.db2.gz GZDFHLBITJUOEG-NRFANRHFSA-N 1 0 426.488 3.753 50 30 IHEARO C=C(C)Cn1nc(C)c(CCC(=O)N(CCOC)C[C@H]2CCC[N@@H+]3CCCC[C@@H]23)c1C ZINC000583648158 557241226 /nfs/dbraw/zinc/24/12/26/557241226.db2.gz PJYXOKZJPVWOKW-VWNXMTODSA-N 1 0 430.637 3.748 50 30 biogenic IHEARO CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000102516284 557350629 /nfs/dbraw/zinc/35/06/29/557350629.db2.gz SKHZJMQFMOGATC-NHFXJNLRSA-N 1 0 428.554 3.910 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102550749 557358411 /nfs/dbraw/zinc/35/84/11/557358411.db2.gz LXOMYQCCEAIOSR-HOGKFDNTSA-N 1 0 438.524 3.553 50 30 IHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102690342 557364284 /nfs/dbraw/zinc/36/42/84/557364284.db2.gz JDWYEHXOQPVOND-YDJIHCHBSA-N 1 0 428.916 3.722 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000102882992 557408808 /nfs/dbraw/zinc/40/88/08/557408808.db2.gz JGSBQGSMYTZIKI-YDJIHCHBSA-N 1 0 446.906 3.861 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102897496 557411001 /nfs/dbraw/zinc/41/10/01/557411001.db2.gz LEOJRFHSCMXASP-HOGKFDNTSA-N 1 0 438.524 3.554 50 30 IHEARO O=C(c1ccc2c(c1)OCO2)N1CC[C@]2(C1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000096309969 557777036 /nfs/dbraw/zinc/77/70/36/557777036.db2.gz AONPOCWCXNTIPT-RUZDIDTESA-N 1 0 441.491 3.531 50 30 IHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cnn1-c1ccccc1 ZINC000004042375 562941309 /nfs/dbraw/zinc/94/13/09/562941309.db2.gz BUWDWAZOXAGGKJ-QHCPKHFHSA-N 1 0 444.535 3.711 50 30 IHEARO CCOC(=O)c1c(NC(=O)COc2ccc(C#N)cc2)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000015962398 568860062 /nfs/dbraw/zinc/86/00/62/568860062.db2.gz XSHUBDFBAMHREK-UHFFFAOYSA-N 1 0 441.553 3.973 50 30 IHEARO N#Cc1c(N)n[nH]c1CCC[NH2+][C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000013139424 569311490 /nfs/dbraw/zinc/31/14/90/569311490.db2.gz DIUYRPCYIVVQNM-LJQANCHMSA-N 1 0 442.445 3.785 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020171268 569354380 /nfs/dbraw/zinc/35/43/80/569354380.db2.gz DWUOPYLISZIGOV-GOSISDBHSA-N 1 0 429.498 3.576 50 30 IHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020227538 569356967 /nfs/dbraw/zinc/35/69/67/569356967.db2.gz ZJOZKBDXYXASRW-JOCHJYFZSA-N 1 0 438.499 3.921 50 30 IHEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCC(O)(Cc2ccccc2)CC1 ZINC000008791279 569476145 /nfs/dbraw/zinc/47/61/45/569476145.db2.gz OUNZEIYMOPNVQS-TZAYDYSPSA-N 1 0 439.596 3.583 50 30 biogenic IHEARO N#Cc1ccc(C[N@H+]2CCCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 ZINC000040033595 569483154 /nfs/dbraw/zinc/48/31/54/569483154.db2.gz IFKORXKDEDDHKS-UHFFFAOYSA-N 1 0 432.446 3.603 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008919190 569486401 /nfs/dbraw/zinc/48/64/01/569486401.db2.gz IUWAQKCIHHMLGL-JBCNATCCSA-N 1 0 437.496 3.748 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)cc1 ZINC000009009434 569496442 /nfs/dbraw/zinc/49/64/42/569496442.db2.gz VZFOADYTLZEGNM-JOCHJYFZSA-N 1 0 437.540 3.791 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009068206 569499987 /nfs/dbraw/zinc/49/99/87/569499987.db2.gz GENYEMWBSDIURA-QFIPXVFZSA-N 1 0 438.524 3.624 50 30 IHEARO C=C[C@](C)(O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1 ZINC000245328877 569504087 /nfs/dbraw/zinc/50/40/87/569504087.db2.gz QLQLDVPQXKMHLO-RDGATRHJSA-N 1 0 440.609 3.902 50 30 IHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009177682 569509738 /nfs/dbraw/zinc/50/97/38/569509738.db2.gz VISHSJLEVAZQJE-MRJHHRETSA-N 1 0 440.927 3.888 50 30 IHEARO C=C(C)COc1cc2oc(=O)c(CC(=O)NC[C@@H]3CCC[N@H+]3CC)c(C)c2cc1Cl ZINC000009302798 569520885 /nfs/dbraw/zinc/52/08/85/569520885.db2.gz DBTXHKCZHNMONH-INIZCTEOSA-N 1 0 432.948 3.853 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000009333732 569523153 /nfs/dbraw/zinc/52/31/53/569523153.db2.gz LQOYPPUOANNNKX-LFVOPCPISA-N 1 0 449.334 3.985 50 30 IHEARO C=CCOC[C@@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C1CCCCC1 ZINC000036161521 123242808 /nfs/dbraw/zinc/24/28/08/123242808.db2.gz GBHOICHOTZDMIM-WMZOPIPTSA-N 1 0 445.629 3.808 50 30 IHEARO C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH+](Cc3ccc(OC)c(C)c3OC)CC2)C1=O ZINC000012212855 518601496 /nfs/dbraw/zinc/60/14/96/518601496.db2.gz ZVBMALRDIOHETQ-DEOSSOPVSA-N 1 0 429.561 3.501 50 30 IHEARO C=CCOC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146714 518987719 /nfs/dbraw/zinc/98/77/19/518987719.db2.gz NEMTYWWOLSADLA-GMAHTHKFSA-N 1 0 444.959 3.907 50 30 IHEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCSCC1)CC(C)C ZINC000036249930 518993486 /nfs/dbraw/zinc/99/34/86/518993486.db2.gz UPFNJCXHIHCPPJ-OAQYLSRUSA-N 1 0 445.629 3.916 50 30 IHEARO CC(C)(O)C#Cc1cccc(C(=O)N2CC[C@]3(C2)CCC[N@H+](CCc2ccccc2)C3)c1 ZINC000012712338 519331445 /nfs/dbraw/zinc/33/14/45/519331445.db2.gz VLDZRHUYYOWQLB-MUUNZHRXSA-N 1 0 430.592 3.980 50 30 IHEARO CC(C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000055412850 519750877 /nfs/dbraw/zinc/75/08/77/519750877.db2.gz QLSOGUMJVYFAOJ-NRFANRHFSA-N 1 0 443.551 3.758 50 30 IHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102514234 520420386 /nfs/dbraw/zinc/42/03/86/520420386.db2.gz PLEVEPWFKMBMJS-HOGKFDNTSA-N 1 0 440.515 3.988 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009065146 520655044 /nfs/dbraw/zinc/65/50/44/520655044.db2.gz HSJMTMJJKYSAFH-NHFXJNLRSA-N 1 0 444.553 3.529 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)cc2)cc1Cl ZINC000022574944 520875623 /nfs/dbraw/zinc/87/56/23/520875623.db2.gz HDDRODXOELZENX-HXUWFJFHSA-N 1 0 444.915 3.584 50 30 IHEARO CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009234272 520922420 /nfs/dbraw/zinc/92/24/20/520922420.db2.gz MAPGDLJVZSPIOG-HOGKFDNTSA-N 1 0 439.531 3.655 50 30 IHEARO N#Cc1ccc(OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022804654 526675699 /nfs/dbraw/zinc/67/56/99/526675699.db2.gz PLIYSHLLWGTRBD-VWLOTQADSA-N 1 0 427.548 3.705 50 30 IHEARO COc1ccc(-c2csc(C3=C(N)N(C4CC(C)(C)[NH2+]C(C)(C)C4)CC3=O)n2)cc1 ZINC000009052009 556243097 /nfs/dbraw/zinc/24/30/97/556243097.db2.gz JFZSDLDCWLAMOS-UHFFFAOYSA-N 1 0 426.586 3.640 50 30 IHEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009357144 556285344 /nfs/dbraw/zinc/28/53/44/556285344.db2.gz XFALMFBCIDWAGO-SPLOXXLWSA-N 1 0 440.927 3.803 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1F ZINC000016729155 556631006 /nfs/dbraw/zinc/63/10/06/556631006.db2.gz FRDCOPPXUJRMEB-NRFANRHFSA-N 1 0 426.488 3.673 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1F ZINC000016729481 556631299 /nfs/dbraw/zinc/63/12/99/556631299.db2.gz QGZOMZIWMOMBLY-FQEVSTJZSA-N 1 0 430.451 3.503 50 30 IHEARO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000061997612 556763758 /nfs/dbraw/zinc/76/37/58/556763758.db2.gz GLPQCIJXHCDCDM-RAEUIGNCSA-N 1 0 445.003 3.989 50 30 biogenic IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 ZINC000019792661 556915613 /nfs/dbraw/zinc/91/56/13/556915613.db2.gz FHDVSHHHQXOUIY-HXUWFJFHSA-N 1 0 441.459 3.654 50 30 IHEARO Cc1cc(C)nc(NC(=[NH2+])N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000019920843 556943924 /nfs/dbraw/zinc/94/39/24/556943924.db2.gz YXDAEUNAMSEJGH-UHFFFAOYSA-N 1 0 436.510 3.725 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1OC ZINC000019938578 556952655 /nfs/dbraw/zinc/95/26/55/556952655.db2.gz BKXSALSVHQFMNZ-JOCHJYFZSA-N 1 0 438.524 3.542 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020057702 556975052 /nfs/dbraw/zinc/97/50/52/556975052.db2.gz CHUOPEDPUREZJS-NRFANRHFSA-N 1 0 426.488 3.754 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020132209 556987687 /nfs/dbraw/zinc/98/76/87/556987687.db2.gz RYDVOZCPAJIIEG-JOCHJYFZSA-N 1 0 438.524 3.624 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020132187 556987867 /nfs/dbraw/zinc/98/78/67/556987867.db2.gz MDOPFPSROPDHKI-QFIPXVFZSA-N 1 0 434.492 3.971 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)cc1 ZINC000020149641 556990980 /nfs/dbraw/zinc/99/09/80/556990980.db2.gz MFOJQPGEOSBSJJ-IBGZPJMESA-N 1 0 443.569 3.689 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccnc1 ZINC000020219842 556999888 /nfs/dbraw/zinc/99/98/88/556999888.db2.gz FGKXFWRQHNRIAC-OAQYLSRUSA-N 1 0 449.507 3.757 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020264958 557004310 /nfs/dbraw/zinc/00/43/10/557004310.db2.gz PMXNHVPABBTPKI-QFIPXVFZSA-N 1 0 438.524 3.624 50 30 IHEARO C[N+](=O)Cc1cccc(OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 ZINC000020365301 557011900 /nfs/dbraw/zinc/01/19/00/557011900.db2.gz QVVQWIYNZZPAJX-VULFUBBASA-N 1 0 442.869 3.514 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)cc1Cl ZINC000009008296 557130509 /nfs/dbraw/zinc/13/05/09/557130509.db2.gz FLBGVXRGOGFFEF-HXUWFJFHSA-N 1 0 443.931 3.664 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccncc1 ZINC000102488503 557331908 /nfs/dbraw/zinc/33/19/08/557331908.db2.gz QUJKJPPNVBDXRQ-MOBKVPTQSA-N 1 0 437.540 3.632 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000102542618 557348319 /nfs/dbraw/zinc/34/83/19/557348319.db2.gz CIUVMKFDAHHRAB-MOBKVPTQSA-N 1 0 440.515 3.906 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000102896016 557406428 /nfs/dbraw/zinc/40/64/28/557406428.db2.gz XUMUOHQRHSKIIH-MOBKVPTQSA-N 1 0 438.524 3.554 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000000921981 568637374 /nfs/dbraw/zinc/63/73/74/568637374.db2.gz PMFDKDQKMBDGBV-NRFANRHFSA-N 1 0 426.488 3.673 50 30 IHEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([N@H+](C)Cc1cccc3ccccc31)C2 ZINC000014543120 568826418 /nfs/dbraw/zinc/82/64/18/568826418.db2.gz VVTIRBQSIFHLCJ-QFIPXVFZSA-N 1 0 444.579 3.684 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C)o1 ZINC000020149861 569336316 /nfs/dbraw/zinc/33/63/16/569336316.db2.gz ZXGAKRHHGASVRB-OAQYLSRUSA-N 1 0 426.513 3.907 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@@H]1c1cccnc1 ZINC000020309941 569359851 /nfs/dbraw/zinc/35/98/51/569359851.db2.gz RPFLIFHLSNLJHX-QFIPXVFZSA-N 1 0 437.540 3.714 50 30 IHEARO Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000020309896 569359888 /nfs/dbraw/zinc/35/98/88/569359888.db2.gz AIMAHESQWNZWLS-FQEVSTJZSA-N 1 0 428.916 3.802 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1cccnc1 ZINC000008838349 569478293 /nfs/dbraw/zinc/47/82/93/569478293.db2.gz AOCIQALVMANBDT-JBCNATCCSA-N 1 0 449.507 3.600 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008919455 569486432 /nfs/dbraw/zinc/48/64/32/569486432.db2.gz GOGBKZAZMQZJGK-WOOAAIBNSA-N 1 0 443.887 3.622 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1OC ZINC000009007857 569496224 /nfs/dbraw/zinc/49/62/24/569496224.db2.gz QLTZOPTZYSVHNK-LFVOPCPISA-N 1 0 443.569 3.532 50 30 IHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009271590 569517811 /nfs/dbraw/zinc/51/78/11/569517811.db2.gz BAOBBYTXZZYBIJ-HOGKFDNTSA-N 1 0 438.524 3.916 50 30 IHEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C1CC1 ZINC000036308228 518310789 /nfs/dbraw/zinc/31/07/89/518310789.db2.gz ZTHFWHYVGGFGAK-JOCHJYFZSA-N 1 0 431.536 3.855 50 30 IHEARO C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000035871879 518931180 /nfs/dbraw/zinc/93/11/80/518931180.db2.gz WJGAHMDPFUBGAF-RBBKRZOGSA-N 1 0 429.486 3.871 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccncc1 ZINC000012466027 520656359 /nfs/dbraw/zinc/65/63/59/520656359.db2.gz TWUCAWWJHXNKBT-QFIPXVFZSA-N 1 0 437.540 3.789 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)cc2)cc1Cl ZINC000022574950 520874998 /nfs/dbraw/zinc/87/49/98/520874998.db2.gz HDDRODXOELZENX-FQEVSTJZSA-N 1 0 444.915 3.584 50 30 IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccccc3F)oc21 ZINC000020219181 524258094 /nfs/dbraw/zinc/25/80/94/524258094.db2.gz NVXNMYYQKFHMET-HXUWFJFHSA-N 1 0 438.455 3.720 50 30 IHEARO Cc1cc(NC(=O)[C@@H](c2ccccc2)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)no1 ZINC000021406491 525212987 /nfs/dbraw/zinc/21/29/87/525212987.db2.gz GHQCYFMYBMMTRO-XMMPIXPASA-N 1 0 429.524 3.742 50 30 IHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCC(O)(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000082051429 525346410 /nfs/dbraw/zinc/34/64/10/525346410.db2.gz OUNZEIYMOPNVQS-DFTQXPNVSA-N 1 0 439.596 3.583 50 30 biogenic IHEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(C(C)C)cc1 ZINC000013692084 527605543 /nfs/dbraw/zinc/60/55/43/527605543.db2.gz QCQWYGDXYNDKTJ-QFIPXVFZSA-N 1 0 438.572 3.690 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000000913363 555582865 /nfs/dbraw/zinc/58/28/65/555582865.db2.gz LRVQOUPGVQTZNK-NRFANRHFSA-N 1 0 426.488 3.673 50 30 IHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)NCc1ccc(Cl)cc1 ZINC000032776980 556327291 /nfs/dbraw/zinc/32/72/91/556327291.db2.gz DEFOBQMHAUJTIE-UHFFFAOYSA-N 1 0 434.009 3.554 50 30 IHEARO C[N@H+](CCCNC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1)Cc1ccccc1 ZINC000032766124 556332934 /nfs/dbraw/zinc/33/29/34/556332934.db2.gz VNJSRDAGPNFTRX-UHFFFAOYSA-N 1 0 447.539 3.661 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)cc1C ZINC000017138293 556669469 /nfs/dbraw/zinc/66/94/69/556669469.db2.gz LMRXIYALCUKKBL-QFIPXVFZSA-N 1 0 437.540 3.709 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000019358598 556745631 /nfs/dbraw/zinc/74/56/31/556745631.db2.gz RKNVEBPOTFZIDW-JOCHJYFZSA-N 1 0 438.499 3.839 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020171444 556994853 /nfs/dbraw/zinc/99/48/53/556994853.db2.gz QXYVKBPGCMINBH-OAQYLSRUSA-N 1 0 437.496 3.905 50 30 IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccc3)oc21 ZINC000020219818 557000004 /nfs/dbraw/zinc/00/00/04/557000004.db2.gz LBGVZAGWGQJRFC-NRFANRHFSA-N 1 0 434.492 3.971 50 30 IHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1ccc2c(c1)CCC2 ZINC000032777086 557315842 /nfs/dbraw/zinc/31/58/42/557315842.db2.gz HVNDFXBMOFBNSU-UHFFFAOYSA-N 1 0 425.602 3.712 50 30 IHEARO CC(C)Oc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102374350 557321274 /nfs/dbraw/zinc/32/12/74/557321274.db2.gz CSFGWLSBDAMEPS-NHFXJNLRSA-N 1 0 428.554 3.909 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)cc1C ZINC000102514178 557350742 /nfs/dbraw/zinc/35/07/42/557350742.db2.gz AJSGWLKXZXBYNB-MOBKVPTQSA-N 1 0 437.540 3.552 50 30 IHEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)n1 ZINC000102749447 557379194 /nfs/dbraw/zinc/37/91/94/557379194.db2.gz BILPTOOAGHFGSI-HOGKFDNTSA-N 1 0 436.556 3.590 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)o2)cc1 ZINC000102857031 557398851 /nfs/dbraw/zinc/39/88/51/557398851.db2.gz SCKUDFVSJVGQJB-MRJHHRETSA-N 1 0 426.513 3.750 50 30 IHEARO CCCCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)N3CCOCC3)CC2)CC1 ZINC000102997863 557415184 /nfs/dbraw/zinc/41/51/84/557415184.db2.gz PKWVGCAYZAKQPE-UHFFFAOYSA-N 1 0 435.653 3.689 50 30 IHEARO C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000016752559 568830395 /nfs/dbraw/zinc/83/03/95/568830395.db2.gz GUYKIKWAUHJQEX-JOCHJYFZSA-N 1 0 436.483 3.994 50 30 IHEARO COc1ccc(CC[N@H+](C)[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1OC ZINC000019745450 568855093 /nfs/dbraw/zinc/85/50/93/568855093.db2.gz HXPJQJGROQUKIT-VWLOTQADSA-N 1 0 436.596 3.577 50 30 IHEARO CCCC[C@@H]1C[C@@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O ZINC000002308887 569272061 /nfs/dbraw/zinc/27/20/61/569272061.db2.gz FKJYQVALTNFPEO-BZNIZROVSA-N 1 0 434.148 3.580 50 30 IHEARO COc1cc2c(cc1OC)C[N@H+](C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@H]13)CC2 ZINC000012885202 569305061 /nfs/dbraw/zinc/30/50/61/569305061.db2.gz RVNNKVFSKICXBT-ZUDIGSLISA-N 1 0 441.568 3.589 50 30 biogenic IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020057909 569332864 /nfs/dbraw/zinc/33/28/64/569332864.db2.gz JKZPMCHWJOYHEX-OAQYLSRUSA-N 1 0 437.496 3.823 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(F)c2)cc1Cl ZINC000020263049 569358511 /nfs/dbraw/zinc/35/85/11/569358511.db2.gz QKQPACQKTLFMJM-IBGZPJMESA-N 1 0 432.879 3.628 50 30 IHEARO O=S(=O)(c1cccc(F)c1)N1CCC2(CC1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096309741 569392520 /nfs/dbraw/zinc/39/25/20/569392520.db2.gz WNSVMRSKBLOMFP-UHFFFAOYSA-N 1 0 443.548 3.623 50 30 biogenic IHEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](C[NH+]3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@H]1C2 ZINC000059409680 569461174 /nfs/dbraw/zinc/46/11/74/569461174.db2.gz COBUSKWZMSWAPG-JWGCJKGUSA-N 1 0 445.003 3.989 50 30 biogenic IHEARO N#Cc1ccc(CN2CCC([NH+]3CCN(c4cc(C(F)(F)F)ccn4)CC3)CC2)s1 ZINC000245039115 569497012 /nfs/dbraw/zinc/49/70/12/569497012.db2.gz OFUPALWUAGDTOJ-UHFFFAOYSA-N 1 0 435.519 3.820 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccs1 ZINC000009271350 569517768 /nfs/dbraw/zinc/51/77/68/569517768.db2.gz IWGPDUCBWRKMQW-HVESIFNPSA-N 1 0 433.599 3.975 50 30 IHEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C1CC1 ZINC000036308225 518300629 /nfs/dbraw/zinc/30/06/29/518300629.db2.gz ZTHFWHYVGGFGAK-QFIPXVFZSA-N 1 0 431.536 3.855 50 30 IHEARO C=CCOC[C@H](O)C[N@@H+](CCc1nc(-c2ccc(C)c(Cl)c2)no1)Cc1ccco1 ZINC000036147850 518991751 /nfs/dbraw/zinc/99/17/51/518991751.db2.gz ZKNIZYFLCNKPHY-GOSISDBHSA-N 1 0 431.920 3.900 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)cc1 ZINC000020229974 519017904 /nfs/dbraw/zinc/01/79/04/519017904.db2.gz PPZJLXZYCRORPL-HXUWFJFHSA-N 1 0 426.538 3.843 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccn1 ZINC000008740902 520652228 /nfs/dbraw/zinc/65/22/28/520652228.db2.gz PYBAEZZTEJNHSD-HOGKFDNTSA-N 1 0 437.540 3.632 50 30 IHEARO CCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000013617308 520719121 /nfs/dbraw/zinc/71/91/21/520719121.db2.gz QGZVUABHICNASJ-OAQYLSRUSA-N 1 0 443.551 3.902 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102437298 523372092 /nfs/dbraw/zinc/37/20/92/523372092.db2.gz JRGKTUKHXNSBGM-YDJIHCHBSA-N 1 0 428.916 3.722 50 30 IHEARO COc1ccc2[nH]cc(CC[NH2+]C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)c2c1 ZINC000012661431 525495012 /nfs/dbraw/zinc/49/50/12/525495012.db2.gz JBTDCYOHIYDLDZ-FPHHUPRGSA-N 1 0 438.568 3.834 50 30 biogenic IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008743772 556208113 /nfs/dbraw/zinc/20/81/13/556208113.db2.gz CRMUHZHZQGRWPD-OAQYLSRUSA-N 1 0 426.488 3.753 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)o2)cc1Cl ZINC000008817323 556218052 /nfs/dbraw/zinc/21/80/52/556218052.db2.gz MLZBFGCGYPBIKP-IBGZPJMESA-N 1 0 432.904 3.780 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)cc1F ZINC000015228442 556512738 /nfs/dbraw/zinc/51/27/38/556512738.db2.gz GYNYCLXIHBSWGC-HXUWFJFHSA-N 1 0 430.451 3.503 50 30 IHEARO C[C@H]1c2cc3c(cc2C2(CCCC2)C[N@H+]1C[C@@H](O)COc1ccc(C#N)cc1)OCCO3 ZINC000032900871 556534966 /nfs/dbraw/zinc/53/49/66/556534966.db2.gz HHNPPGPJEGHUBY-AZUAARDMSA-N 1 0 434.536 3.958 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)cc1 ZINC000016699794 556629524 /nfs/dbraw/zinc/62/95/24/556629524.db2.gz MJYWBTHODORLSR-NRFANRHFSA-N 1 0 426.488 3.754 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1F ZINC000016729153 556631084 /nfs/dbraw/zinc/63/10/84/556631084.db2.gz FRDCOPPXUJRMEB-OAQYLSRUSA-N 1 0 426.488 3.673 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000019928832 556946630 /nfs/dbraw/zinc/94/66/30/556946630.db2.gz URNAGMHVIXJDLH-NRFANRHFSA-N 1 0 426.488 3.673 50 30 IHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)ccc1OC(C)C ZINC000019938367 556952235 /nfs/dbraw/zinc/95/22/35/556952235.db2.gz CMACICZABRVAQT-JOCHJYFZSA-N 1 0 437.540 3.707 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)cc1Cl ZINC000020233985 557002055 /nfs/dbraw/zinc/00/20/55/557002055.db2.gz SCCXDBWYHDCKKD-SFHVURJKSA-N 1 0 434.945 3.940 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccnc2)cc1 ZINC000020391801 557012587 /nfs/dbraw/zinc/01/25/87/557012587.db2.gz LAYCMJXVRDRWTB-QFIPXVFZSA-N 1 0 435.524 3.567 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccn1 ZINC000102500794 557337963 /nfs/dbraw/zinc/33/79/63/557337963.db2.gz KRZCUAIRODQVDE-HOGKFDNTSA-N 1 0 433.508 3.981 50 30 IHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)s1 ZINC000102543906 557348628 /nfs/dbraw/zinc/34/86/28/557348628.db2.gz UPCMLWBCNSLIHH-GROYHEBESA-N 1 0 433.961 3.787 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)cc1C ZINC000102519771 557351443 /nfs/dbraw/zinc/35/14/43/557351443.db2.gz BEHSMFBERMLQCK-HOGKFDNTSA-N 1 0 437.540 3.552 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccn2)cc1 ZINC000102729969 557370845 /nfs/dbraw/zinc/37/08/45/557370845.db2.gz IGBCIVNQILLAEF-HOGKFDNTSA-N 1 0 437.540 3.634 50 30 IHEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccc3F)ccc2O1 ZINC000102735335 557372887 /nfs/dbraw/zinc/37/28/87/557372887.db2.gz MHEYQQHXVLVCBM-NYSCORLISA-N 1 0 438.499 3.523 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)o2)cc1Cl ZINC000102931814 557413055 /nfs/dbraw/zinc/41/30/55/557413055.db2.gz NNKHEQQGXMUUAR-WOOAAIBNSA-N 1 0 432.904 3.623 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000017145556 563021391 /nfs/dbraw/zinc/02/13/91/563021391.db2.gz VLXGEFLSPPNMQZ-IBGZPJMESA-N 1 0 432.879 3.628 50 30 IHEARO C#CCOC[C@H](O)C[N@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2C)=NO1 ZINC000104982852 568839181 /nfs/dbraw/zinc/83/91/81/568839181.db2.gz XRJBRVYGYMNUSF-FGZHOGPDSA-N 1 0 426.944 3.654 50 30 IHEARO Cc1ccc(N2CC[NH+](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 569304779 /nfs/dbraw/zinc/30/47/79/569304779.db2.gz SIYYOCXGINPJHS-OHUMUTJISA-N 1 0 438.612 3.952 50 30 biogenic IHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020192419 569355784 /nfs/dbraw/zinc/35/57/84/569355784.db2.gz FTGIDVOQTWCKSO-JOCHJYFZSA-N 1 0 438.524 3.624 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccco1 ZINC000020219847 569356831 /nfs/dbraw/zinc/35/68/31/569356831.db2.gz JNUHQLORIBJJGA-FQEVSTJZSA-N 1 0 438.480 3.955 50 30 IHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020264104 569358504 /nfs/dbraw/zinc/35/85/04/569358504.db2.gz NBZMRDOMWDUKIO-OAQYLSRUSA-N 1 0 442.512 3.607 50 30 IHEARO COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000008988182 569494866 /nfs/dbraw/zinc/49/48/66/569494866.db2.gz LUJJYZDACSSRHS-MOBKVPTQSA-N 1 0 434.492 3.815 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(F)cc1 ZINC000009008158 569496156 /nfs/dbraw/zinc/49/61/56/569496156.db2.gz NDIBIGSHZRGCSM-SELCWUDQSA-N 1 0 431.533 3.663 50 30 IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccs3)oc21 ZINC000009008543 569496403 /nfs/dbraw/zinc/49/64/03/569496403.db2.gz OJKCUJBISDGNPH-WOOAAIBNSA-N 1 0 440.521 3.876 50 30 IHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009041178 569497617 /nfs/dbraw/zinc/49/76/17/569497617.db2.gz BBPZYSAJLVXLBV-MOBKVPTQSA-N 1 0 438.524 3.998 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccc2F)cc1 ZINC000009241027 569514582 /nfs/dbraw/zinc/51/45/82/569514582.db2.gz IIQGJPJARNVJRG-MOBKVPTQSA-N 1 0 440.515 3.988 50 30 IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(C)o3)oc21 ZINC000009240872 569514623 /nfs/dbraw/zinc/51/46/23/569514623.db2.gz RYVVLOGTCUPDNN-YDJIHCHBSA-N 1 0 438.480 3.716 50 30 IHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)cc1 ZINC000009245751 569515406 /nfs/dbraw/zinc/51/54/06/569515406.db2.gz BKNRGHOFCJLHCZ-QFIPXVFZSA-N 1 0 437.540 3.646 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)cc1 ZINC000009350702 569524856 /nfs/dbraw/zinc/52/48/56/569524856.db2.gz QOGAEDOTRDVKKY-JOCHJYFZSA-N 1 0 437.540 3.791 50 30 IHEARO COc1ccc(CC(=[NH2+])NOC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1OC ZINC000009380204 569527914 /nfs/dbraw/zinc/52/79/14/569527914.db2.gz FYZRLNMIXKEKJU-LLVKDONJSA-N 1 0 427.284 3.836 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)o1 ZINC000020191091 520602114 /nfs/dbraw/zinc/60/21/14/520602114.db2.gz ZSYYDOZJRGYQEH-OAQYLSRUSA-N 1 0 426.513 3.907 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019787387 520654884 /nfs/dbraw/zinc/65/48/84/520654884.db2.gz PSNYJOBKLQGMBG-WOOPDLCSSA-N 1 0 449.507 3.915 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)cc1 ZINC000013451317 520658360 /nfs/dbraw/zinc/65/83/60/520658360.db2.gz KXLCSMJGUKEIOW-JOCHJYFZSA-N 1 0 438.524 3.629 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013552665 521268344 /nfs/dbraw/zinc/26/83/44/521268344.db2.gz JOICBTRMQBQOHS-FQEVSTJZSA-N 1 0 428.916 3.879 50 30 IHEARO NC1=C(c2nc3ccccc3s2)C(=O)CN1CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000064838232 527138347 /nfs/dbraw/zinc/13/83/47/527138347.db2.gz AJXNMOBHIAUALH-UHFFFAOYSA-N 1 0 436.556 3.860 50 30 IHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC(C)C)cc2)o1 ZINC000017180710 556672047 /nfs/dbraw/zinc/67/20/47/556672047.db2.gz PLOXLVMXQJHVRQ-NRFANRHFSA-N 1 0 426.513 3.905 50 30 IHEARO Cc1ccc(C)c(N2CC[NH+](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 556763740 /nfs/dbraw/zinc/76/37/40/556763740.db2.gz KYEMKRFJBAWDNL-ZOEPIQPZSA-N 1 0 438.612 3.952 50 30 biogenic IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000019898827 556941327 /nfs/dbraw/zinc/94/13/27/556941327.db2.gz SZBLWUMUPLXOQD-NRFANRHFSA-N 1 0 426.488 3.754 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccnc1 ZINC000019957359 556954982 /nfs/dbraw/zinc/95/49/82/556954982.db2.gz LGMGEKNUXNLDGK-JOCHJYFZSA-N 1 0 437.540 3.789 50 30 IHEARO COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020150055 556991226 /nfs/dbraw/zinc/99/12/26/556991226.db2.gz LALHJRMKPVFVFG-JOCHJYFZSA-N 1 0 434.492 3.971 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)cc1Cl ZINC000102514695 557350755 /nfs/dbraw/zinc/35/07/55/557350755.db2.gz KLIJEYKCWKFUBR-YDJIHCHBSA-N 1 0 446.906 3.861 50 30 IHEARO COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102697343 557365083 /nfs/dbraw/zinc/36/50/83/557365083.db2.gz YJHGEIVCATZRBB-NHFXJNLRSA-N 1 0 428.916 3.722 50 30 IHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102932598 557412982 /nfs/dbraw/zinc/41/29/82/557412982.db2.gz DYHSHCNEQQRDRU-GROYHEBESA-N 1 0 433.961 3.787 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000102933151 557413096 /nfs/dbraw/zinc/41/30/96/557413096.db2.gz CNBOJQGGKAJLSV-NHFXJNLRSA-N 1 0 428.916 3.640 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C)cc1 ZINC000006785248 568985825 /nfs/dbraw/zinc/98/58/25/568985825.db2.gz DVZLXSIVHJWYSF-WOOAAIBNSA-N 1 0 427.570 3.832 50 30 IHEARO C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@@H]12 ZINC000169679277 568990849 /nfs/dbraw/zinc/99/08/49/568990849.db2.gz LHIMMLBBKMPFKV-GGAORHGYSA-N 1 0 443.513 3.913 50 30 IHEARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc([N+](=O)[O-])ccc1Sc1nc[nH]n1 ZINC000328590763 569316960 /nfs/dbraw/zinc/31/69/60/569316960.db2.gz YBJCZDBYDXPBRR-UHFFFAOYSA-N 1 0 438.513 3.833 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000020130438 569335257 /nfs/dbraw/zinc/33/52/57/569335257.db2.gz MYHQTFDOGYOUAX-OAQYLSRUSA-N 1 0 437.496 3.823 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020219458 569356781 /nfs/dbraw/zinc/35/67/81/569356781.db2.gz PPSHPMWVJYMYMU-OAQYLSRUSA-N 1 0 426.513 3.987 50 30 IHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020263845 569358524 /nfs/dbraw/zinc/35/85/24/569358524.db2.gz ICDZZZDJZJFCNK-HXUWFJFHSA-N 1 0 426.538 3.843 50 30 IHEARO Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)cc1C ZINC000020310030 569359867 /nfs/dbraw/zinc/35/98/67/569359867.db2.gz LVDRGEDKZHMXIJ-NRFANRHFSA-N 1 0 426.488 3.678 50 30 IHEARO CC(C)(C)OC(=O)N[C@@H]1C[N@H+](CCC(=O)Nc2ccc(C#N)cc2)C[C@H]1c1ccccc1 ZINC000225733777 569407712 /nfs/dbraw/zinc/40/77/12/569407712.db2.gz ZLESLQFNWVOQAY-FCHUYYIVSA-N 1 0 434.540 3.880 50 30 IHEARO Cc1ccc(C)c(N2CC[NH+](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 569461291 /nfs/dbraw/zinc/46/12/91/569461291.db2.gz KYEMKRFJBAWDNL-UDAYZQTFSA-N 1 0 438.612 3.952 50 30 biogenic IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccccc3F)oc21 ZINC000009007904 569496169 /nfs/dbraw/zinc/49/61/69/569496169.db2.gz COAJQVNHLVSTGK-NHFXJNLRSA-N 1 0 438.455 3.564 50 30 IHEARO CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000009045879 569498135 /nfs/dbraw/zinc/49/81/35/569498135.db2.gz ODBLUHZDBNWKBA-YDJIHCHBSA-N 1 0 444.553 3.529 50 30 IHEARO COc1ccc2[nH]cc(CC[NH2+]C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)c2c1 ZINC000009067921 569500013 /nfs/dbraw/zinc/50/00/13/569500013.db2.gz JBTDCYOHIYDLDZ-MMOYPBOPSA-N 1 0 438.568 3.834 50 30 biogenic IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1 ZINC000009232963 569513820 /nfs/dbraw/zinc/51/38/20/569513820.db2.gz AJXGBSORLRINRZ-LFVOPCPISA-N 1 0 443.569 3.532 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccnc1 ZINC000009313081 569521962 /nfs/dbraw/zinc/52/19/62/569521962.db2.gz OXIMEHCGEAYRPF-IMCUGVDMSA-N 1 0 449.551 3.559 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)cc1F ZINC000009353825 569524991 /nfs/dbraw/zinc/52/49/91/569524991.db2.gz XVAAHCCSTRKUCZ-OAQYLSRUSA-N 1 0 444.478 3.892 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)cc1F ZINC000009374713 569527204 /nfs/dbraw/zinc/52/72/04/569527204.db2.gz PTEBZMTYPSNBPC-IBGZPJMESA-N 1 0 432.517 3.814 50 30 IHEARO CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000057061434 519749550 /nfs/dbraw/zinc/74/95/50/519749550.db2.gz YETMNQIAQNCMMF-FQEVSTJZSA-N 1 0 429.524 3.511 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccco1 ZINC000102872863 520597933 /nfs/dbraw/zinc/59/79/33/520597933.db2.gz RNDNMHNJASXELT-JZFJIDBXSA-N 1 0 438.524 3.757 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccn1 ZINC000013711749 520657229 /nfs/dbraw/zinc/65/72/29/520657229.db2.gz WQNKJRWKBKRGKQ-QFIPXVFZSA-N 1 0 437.540 3.789 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccco2)cc1Cl ZINC000012416268 520873139 /nfs/dbraw/zinc/87/31/39/520873139.db2.gz LOIHRKARDAMNRC-LJQANCHMSA-N 1 0 432.904 3.862 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)cc1Cl ZINC000013127755 520875395 /nfs/dbraw/zinc/87/53/95/520875395.db2.gz UYWXNRIWDMNPBP-HXUWFJFHSA-N 1 0 428.916 3.879 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013427468 521239048 /nfs/dbraw/zinc/23/90/48/521239048.db2.gz DNSBKGYRCABJCH-JOCHJYFZSA-N 1 0 438.524 3.542 50 30 IHEARO CCOCCC[NH+]=C(NCCCn1c(C)nc2ccccc21)NCc1ccc(OC)cc1 ZINC000058356450 521678219 /nfs/dbraw/zinc/67/82/19/521678219.db2.gz IDJLGMBSBIVFJP-UHFFFAOYSA-N 1 0 437.588 3.905 50 30 IHEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC(O)(Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000035363871 524226538 /nfs/dbraw/zinc/22/65/38/524226538.db2.gz SEFBXNOHHRTZSK-CPZIRPKJSA-N 1 0 439.596 3.581 50 30 biogenic IHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)ccc1OC(C)C ZINC000013451518 526199340 /nfs/dbraw/zinc/19/93/40/526199340.db2.gz PIBHIYMDOAOOAH-QFIPXVFZSA-N 1 0 437.540 3.707 50 30 IHEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000016700326 556629703 /nfs/dbraw/zinc/62/97/03/556629703.db2.gz IYKKERYJQCBCJR-QFIPXVFZSA-N 1 0 438.524 3.542 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020132191 556987848 /nfs/dbraw/zinc/98/78/48/556987848.db2.gz MDOPFPSROPDHKI-JOCHJYFZSA-N 1 0 434.492 3.971 50 30 IHEARO COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000020133772 556988251 /nfs/dbraw/zinc/98/82/51/556988251.db2.gz QMPNLMKNJBCRFV-JOCHJYFZSA-N 1 0 434.492 3.971 50 30 IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccc3)oc21 ZINC000020219817 556999961 /nfs/dbraw/zinc/99/99/61/556999961.db2.gz LBGVZAGWGQJRFC-OAQYLSRUSA-N 1 0 434.492 3.971 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cc(OC)ccc1OC ZINC000020265483 557004253 /nfs/dbraw/zinc/00/42/53/557004253.db2.gz VWZSMCZGBCXRKV-FQEVSTJZSA-N 1 0 444.553 3.685 50 30 IHEARO CCN(CC)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000102595844 557357247 /nfs/dbraw/zinc/35/72/47/557357247.db2.gz NUYDBNSIIXYZLT-SBONIWPVSA-N 1 0 449.642 3.715 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000102690884 557364338 /nfs/dbraw/zinc/36/43/38/557364338.db2.gz QNYDQIPPSWHNMJ-MOBKVPTQSA-N 1 0 440.515 3.986 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000102880659 557407660 /nfs/dbraw/zinc/40/76/60/557407660.db2.gz GZJWXPATSGRIBU-YDJIHCHBSA-N 1 0 428.916 3.640 50 30 IHEARO CCOC(=O)c1c(NC(=O)COc2ccccc2C#N)sc2c1CC(C)(C)[NH2+]C2(C)C ZINC000015940594 563019288 /nfs/dbraw/zinc/01/92/88/563019288.db2.gz FKOCGWKIXOGBBA-UHFFFAOYSA-N 1 0 441.553 3.973 50 30 IHEARO C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169678942 568990377 /nfs/dbraw/zinc/99/03/77/568990377.db2.gz WJGAHMDPFUBGAF-IRLDBZIGSA-N 1 0 429.486 3.871 50 30 IHEARO COc1ccc(OCC(=O)N2CCC[C@]3(C2)Nc2cccnc2[NH+]=C3NC2CCCC2)cc1 ZINC000096309823 569392496 /nfs/dbraw/zinc/39/24/96/569392496.db2.gz ZFWGWSKPFTVTCW-RUZDIDTESA-N 1 0 449.555 3.709 50 30 biogenic IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccs3)oc21 ZINC000009008542 569496354 /nfs/dbraw/zinc/49/63/54/569496354.db2.gz OJKCUJBISDGNPH-LFVOPCPISA-N 1 0 440.521 3.876 50 30 IHEARO C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH+](C[C@@H](C)Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000012098814 518602712 /nfs/dbraw/zinc/60/27/12/518602712.db2.gz XWPXNZFBSFEKBG-BVZFJXPGSA-N 1 0 441.572 3.583 50 30 IHEARO C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036313027 518991776 /nfs/dbraw/zinc/99/17/76/518991776.db2.gz KEVMWGWPMNVMEW-JOCHJYFZSA-N 1 0 443.588 3.734 50 30 IHEARO CC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000055412851 519750780 /nfs/dbraw/zinc/75/07/80/519750780.db2.gz QLSOGUMJVYFAOJ-OAQYLSRUSA-N 1 0 443.551 3.758 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccs1 ZINC000024334280 520659361 /nfs/dbraw/zinc/65/93/61/520659361.db2.gz VQHGKSUXXBYJLE-YCRPNKLZSA-N 1 0 440.565 3.992 50 30 IHEARO CCCC[C@@H]1C[C@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O ZINC000002308885 521115084 /nfs/dbraw/zinc/11/50/84/521115084.db2.gz FKJYQVALTNFPEO-BDJLRTHQSA-N 1 0 434.148 3.580 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102714449 521233362 /nfs/dbraw/zinc/23/33/62/521233362.db2.gz XPHKUKXNMLBIOC-YDJIHCHBSA-N 1 0 428.916 3.722 50 30 IHEARO COc1ccc2[nH]cc(CC[NH2+]C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)c2c1 ZINC000012659731 525494782 /nfs/dbraw/zinc/49/47/82/525494782.db2.gz IIQOLWFLRVBOEA-HSJJXXALSA-N 1 0 438.568 3.836 50 30 biogenic IHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)c1 ZINC000013127757 525782092 /nfs/dbraw/zinc/78/20/92/525782092.db2.gz IFKPBNINGRHWGB-HXUWFJFHSA-N 1 0 428.916 3.879 50 30 IHEARO O=C(c1ccccc1Br)C(C(=S)NCc1ccco1)[n+]1cccc(CO)c1 ZINC000020888041 527589822 /nfs/dbraw/zinc/58/98/22/527589822.db2.gz PFZQRQFHAXUQQX-UHFFFAOYSA-O 1 0 446.346 3.551 50 30 IHEARO COc1cc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)cc(OC)c1OC(C)=O ZINC000019849104 556930382 /nfs/dbraw/zinc/93/03/82/556930382.db2.gz XMVJOJVGUXDBLL-WPWMEQJKSA-N 1 0 447.535 3.934 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)ccc1OC ZINC000019943676 556953769 /nfs/dbraw/zinc/95/37/69/556953769.db2.gz MTVLYBYVDHDCIM-JOCHJYFZSA-N 1 0 438.524 3.624 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)ccc1OC ZINC000019943673 556953918 /nfs/dbraw/zinc/95/39/18/556953918.db2.gz MTVLYBYVDHDCIM-QFIPXVFZSA-N 1 0 438.524 3.624 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1 ZINC000019949002 556954587 /nfs/dbraw/zinc/95/45/87/556954587.db2.gz QGBFRYXCKFYGNE-LJQANCHMSA-N 1 0 443.341 3.979 50 30 IHEARO N#CCc1ccc(OC[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000023258014 557080204 /nfs/dbraw/zinc/08/02/04/557080204.db2.gz OXNWUDGNVVFFAT-SANMLTNESA-N 1 0 441.575 3.900 50 30 IHEARO C=C(C)Cn1nc(C)c(CCC(=O)N(CCOC)C[C@H]2CCC[N@@H+]3CCCC[C@H]23)c1C ZINC000583648156 557241312 /nfs/dbraw/zinc/24/13/12/557241312.db2.gz PJYXOKZJPVWOKW-ISKFKSNPSA-N 1 0 430.637 3.748 50 30 biogenic IHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102169906 557314014 /nfs/dbraw/zinc/31/40/14/557314014.db2.gz NUWKPBJRAFOJOU-HOGKFDNTSA-N 1 0 440.515 3.844 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)cc1 ZINC000102517949 557351085 /nfs/dbraw/zinc/35/10/85/557351085.db2.gz WFUZIACCNGJXOT-MOBKVPTQSA-N 1 0 440.515 3.988 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)cc1C ZINC000102519763 557351405 /nfs/dbraw/zinc/35/14/05/557351405.db2.gz BEHSMFBERMLQCK-MOBKVPTQSA-N 1 0 437.540 3.552 50 30 IHEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccc3F)ccc2O1 ZINC000102735342 557372812 /nfs/dbraw/zinc/37/28/12/557372812.db2.gz MHEYQQHXVLVCBM-IXBTYZTBSA-N 1 0 438.499 3.523 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102711747 557373692 /nfs/dbraw/zinc/37/36/92/557373692.db2.gz MRGNCLFJPOMYFR-JBCNATCCSA-N 1 0 426.488 3.596 50 30 IHEARO COc1ccccc1[C@H]1C(C(=O)c2c[nH]c3ccccc23)=C(O)C(=O)N1CCC[NH+](C)C ZINC000102751215 557382861 /nfs/dbraw/zinc/38/28/61/557382861.db2.gz RQUBXEFUEGHOOH-MOBKVPTQSA-N 1 0 433.508 3.550 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cc1Cl ZINC000102930917 557412699 /nfs/dbraw/zinc/41/26/99/557412699.db2.gz SMVJMSOXVWLXFP-NHFXJNLRSA-N 1 0 428.916 3.722 50 30 IHEARO O=C(c1ccc2c(c1)OCO2)N1CC[C@@]2(C1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000096309970 557776938 /nfs/dbraw/zinc/77/69/38/557776938.db2.gz AONPOCWCXNTIPT-VWLOTQADSA-N 1 0 441.491 3.531 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)o2)cc1Cl ZINC000017123487 563021315 /nfs/dbraw/zinc/02/13/15/563021315.db2.gz HNHACOBFDYIYEL-LJQANCHMSA-N 1 0 432.904 3.780 50 30 IHEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCCC1)C2 ZINC000014754849 568827062 /nfs/dbraw/zinc/82/70/62/568827062.db2.gz HDWCKVGRSGNOAQ-QFIPXVFZSA-N 1 0 448.611 3.500 50 30 IHEARO COc1ccc(CC[N@H+](C)[C@@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1OC ZINC000019745448 568855124 /nfs/dbraw/zinc/85/51/24/568855124.db2.gz HXPJQJGROQUKIT-RUZDIDTESA-N 1 0 436.596 3.577 50 30 IHEARO Cc1ccccc1N1CCN([C@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)CC1 ZINC000020385566 568855846 /nfs/dbraw/zinc/85/58/46/568855846.db2.gz HAYCHBOPPMOQNU-SANMLTNESA-N 1 0 431.624 3.904 50 30 IHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccnc1 ZINC000009067605 568927593 /nfs/dbraw/zinc/92/75/93/568927593.db2.gz GHKDGPYLYOVATO-QFIPXVFZSA-N 1 0 437.540 3.565 50 30 biogenic IHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000006783488 568985218 /nfs/dbraw/zinc/98/52/18/568985218.db2.gz LVTBDBFQBFVJSO-JBCNATCCSA-N 1 0 426.513 3.832 50 30 IHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020263812 569358497 /nfs/dbraw/zinc/35/84/97/569358497.db2.gz JYMXDSPBPQNDRH-OAQYLSRUSA-N 1 0 426.513 3.989 50 30 IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccc(F)cc3)oc21 ZINC000008902131 569484424 /nfs/dbraw/zinc/48/44/24/569484424.db2.gz ACMWODPQKUSPPV-YDJIHCHBSA-N 1 0 438.455 3.564 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccncc1 ZINC000009008797 569496399 /nfs/dbraw/zinc/49/63/99/569496399.db2.gz ZFCOBYOVLGPZFJ-MOBKVPTQSA-N 1 0 433.508 3.981 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009271417 569517722 /nfs/dbraw/zinc/51/77/22/569517722.db2.gz FWTBFNZNURRRLQ-JBCNATCCSA-N 1 0 449.463 3.714 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccs1 ZINC000009271002 569517790 /nfs/dbraw/zinc/51/77/90/569517790.db2.gz BKAPLUOHVNDLAV-NHFXJNLRSA-N 1 0 428.554 3.910 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(OC)cc1 ZINC000009271611 569517869 /nfs/dbraw/zinc/51/78/69/569517869.db2.gz SVOLWZTWELNKMG-WOOAAIBNSA-N 1 0 443.569 3.532 50 30 IHEARO C=CCOC[C@@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C1CCCCC1 ZINC000036161518 123242881 /nfs/dbraw/zinc/24/28/81/123242881.db2.gz GBHOICHOTZDMIM-AEFFLSMTSA-N 1 0 445.629 3.808 50 30 IHEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C1CC1 ZINC000036307136 518301127 /nfs/dbraw/zinc/30/11/27/518301127.db2.gz WRIWJUUKLWHCCQ-QFIPXVFZSA-N 1 0 449.526 3.994 50 30 IHEARO C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@H]12 ZINC000035871974 518930791 /nfs/dbraw/zinc/93/07/91/518930791.db2.gz LHIMMLBBKMPFKV-JTHBVZDNSA-N 1 0 443.513 3.913 50 30 IHEARO C=CCn1c(CNC(=O)c2ccccc2C(F)(F)F)nnc1SCC[NH+]1CCCC1 ZINC000012190342 519182280 /nfs/dbraw/zinc/18/22/80/519182280.db2.gz QVWPCKVUJMROGL-UHFFFAOYSA-N 1 0 439.507 3.601 50 30 IHEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@H](CNC(=O)c3cc4ccccc4[nH]3)C2)s1 ZINC000012430323 519331037 /nfs/dbraw/zinc/33/10/37/519331037.db2.gz IERODDQSPCVRDK-SFHVURJKSA-N 1 0 435.593 3.994 50 30 IHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009234648 520465702 /nfs/dbraw/zinc/46/57/02/520465702.db2.gz XRUDIGILMXURTH-HOGKFDNTSA-N 1 0 440.515 3.988 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020171473 520601211 /nfs/dbraw/zinc/60/12/11/520601211.db2.gz JJRUZSIACDAMHE-HXUWFJFHSA-N 1 0 441.484 3.806 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1 ZINC000102515751 520651568 /nfs/dbraw/zinc/65/15/68/520651568.db2.gz NFRIOPYFNDGANS-JBCNATCCSA-N 1 0 426.488 3.598 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(F)cc1 ZINC000020149929 520660084 /nfs/dbraw/zinc/66/00/84/520660084.db2.gz OMVBDXVCJUNQMK-SFHVURJKSA-N 1 0 431.533 3.819 50 30 IHEARO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(C#CC(C)(C)O)s1)[N+](C)(C)CC3)OCO2 ZINC000012296283 521888605 /nfs/dbraw/zinc/88/86/05/521888605.db2.gz XDSDRDVIRKOXJD-KRWDZBQOSA-N 1 0 442.557 3.554 50 30 biogenic IHEARO [NH2+]=C(CCS(=O)(=O)c1ccc(Cl)cc1)NOC(=O)c1ccccc1C(F)(F)F ZINC000012368855 556403608 /nfs/dbraw/zinc/40/36/08/556403608.db2.gz QHSODUVKFCSEIW-UHFFFAOYSA-N 1 0 434.823 3.652 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019787498 556914145 /nfs/dbraw/zinc/91/41/45/556914145.db2.gz ARPBWAAKMACFGF-SJNBJEQYSA-N 1 0 449.507 3.915 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)cc1 ZINC000019898829 556941348 /nfs/dbraw/zinc/94/13/48/556941348.db2.gz SZBLWUMUPLXOQD-OAQYLSRUSA-N 1 0 426.488 3.754 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000019925726 556944558 /nfs/dbraw/zinc/94/45/58/556944558.db2.gz JJZGETJBCZFXEX-QFIPXVFZSA-N 1 0 438.524 3.624 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccco1 ZINC000019956660 556954899 /nfs/dbraw/zinc/95/48/99/556954899.db2.gz PLDGJUFWBRDXBZ-NRFANRHFSA-N 1 0 426.513 3.987 50 30 IHEARO COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000019973989 556956744 /nfs/dbraw/zinc/95/67/44/556956744.db2.gz ZDLLNMQKDPHORB-JOCHJYFZSA-N 1 0 438.524 3.548 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020132205 556987774 /nfs/dbraw/zinc/98/77/74/556987774.db2.gz RYDVOZCPAJIIEG-QFIPXVFZSA-N 1 0 438.524 3.624 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020134968 556988221 /nfs/dbraw/zinc/98/82/21/556988221.db2.gz ZKUPCXVXRAMJDZ-HXUWFJFHSA-N 1 0 441.459 3.654 50 30 IHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020229870 557001670 /nfs/dbraw/zinc/00/16/70/557001670.db2.gz LBTSSCPSXMMBJP-QFIPXVFZSA-N 1 0 438.524 3.624 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102539187 557346673 /nfs/dbraw/zinc/34/66/73/557346673.db2.gz CVAIVAPPGKCPLA-JBCNATCCSA-N 1 0 426.488 3.598 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1 ZINC000102515758 557350705 /nfs/dbraw/zinc/35/07/05/557350705.db2.gz NFRIOPYFNDGANS-MRJHHRETSA-N 1 0 426.488 3.598 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)cc1 ZINC000102553354 557358475 /nfs/dbraw/zinc/35/84/75/557358475.db2.gz DSEMJFSTWYFXNB-MOBKVPTQSA-N 1 0 437.540 3.634 50 30 IHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c1 ZINC000102690876 557364235 /nfs/dbraw/zinc/36/42/35/557364235.db2.gz KMJZLEQSAAIUOI-LFVOPCPISA-N 1 0 449.334 3.985 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000102878849 557407026 /nfs/dbraw/zinc/40/70/26/557407026.db2.gz PZXNYCOSTFZIGW-JBCNATCCSA-N 1 0 426.488 3.516 50 30 IHEARO CCCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102931863 557413009 /nfs/dbraw/zinc/41/30/09/557413009.db2.gz CRFQGELCDCMQMR-WOOAAIBNSA-N 1 0 443.569 3.532 50 30 IHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020264205 563024251 /nfs/dbraw/zinc/02/42/51/563024251.db2.gz CJXDIVARYRNKBS-NRFANRHFSA-N 1 0 426.513 3.989 50 30 IHEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH2+]Cc1ccccc1OC(F)(F)F)C2 ZINC000014537825 568781508 /nfs/dbraw/zinc/78/15/08/568781508.db2.gz KBUNBTCZRSEIHK-KRWDZBQOSA-N 1 0 448.489 3.851 50 30 IHEARO C=CCOC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000169678860 568990188 /nfs/dbraw/zinc/99/01/88/568990188.db2.gz NEMTYWWOLSADLA-GGAORHGYSA-N 1 0 444.959 3.907 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020262950 569358475 /nfs/dbraw/zinc/35/84/75/569358475.db2.gz DOBYHARDVNLNPH-JOCHJYFZSA-N 1 0 438.524 3.542 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020262947 569358528 /nfs/dbraw/zinc/35/85/28/569358528.db2.gz DOBYHARDVNLNPH-QFIPXVFZSA-N 1 0 438.524 3.542 50 30 IHEARO O=C(c1ccc2c(c1)OCO2)N1CCC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096309784 569392426 /nfs/dbraw/zinc/39/24/26/569392426.db2.gz HZYQIVSKBPVVFL-DEOSSOPVSA-N 1 0 433.512 3.664 50 30 biogenic IHEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000059410099 569461227 /nfs/dbraw/zinc/46/12/27/569461227.db2.gz DCWPIVNDHLQYHM-XHWGUPKXSA-N 1 0 445.003 3.987 50 30 biogenic IHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009041818 569497565 /nfs/dbraw/zinc/49/75/65/569497565.db2.gz ZGYNSHSDZAREQR-MOBKVPTQSA-N 1 0 440.515 3.988 50 30 IHEARO N#Cc1ccc(CN2CCC([NH+]3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)s1 ZINC000245187568 569498204 /nfs/dbraw/zinc/49/82/04/569498204.db2.gz ZOQLCSNWZPMSBW-UHFFFAOYSA-N 1 0 435.519 3.820 50 30 IHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c1 ZINC000009235185 569514064 /nfs/dbraw/zinc/51/40/64/569514064.db2.gz NKHLHXVVNFZARR-NHFXJNLRSA-N 1 0 428.916 3.722 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccnc1 ZINC000009313082 569521945 /nfs/dbraw/zinc/52/19/45/569521945.db2.gz OXIMEHCGEAYRPF-DTHYWBCPSA-N 1 0 449.551 3.559 50 30 IHEARO COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CC[NH+](C)C ZINC000009329063 569522888 /nfs/dbraw/zinc/52/28/88/569522888.db2.gz RLEBMEHILIAGIC-QFIPXVFZSA-N 1 0 438.524 3.622 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009329181 569522917 /nfs/dbraw/zinc/52/29/17/569522917.db2.gz COMOZBGSDIJSGD-JOCHJYFZSA-N 1 0 438.524 3.711 50 30 IHEARO C=CCN1C2=C(C(=O)N(CC[NH+]3CCCCC3)C2)[C@@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000035834581 518855588 /nfs/dbraw/zinc/85/55/88/518855588.db2.gz AJXKCEWLUXCMOP-HXUWFJFHSA-N 1 0 448.489 3.540 50 30 IHEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCSCC1)CC(C)C ZINC000036249929 518986883 /nfs/dbraw/zinc/98/68/83/518986883.db2.gz UPFNJCXHIHCPPJ-NRFANRHFSA-N 1 0 445.629 3.916 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F ZINC000009123560 520597662 /nfs/dbraw/zinc/59/76/62/520597662.db2.gz BIANPVWEHVNSMD-MOBKVPTQSA-N 1 0 440.515 3.988 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013427466 521266500 /nfs/dbraw/zinc/26/65/00/521266500.db2.gz DNSBKGYRCABJCH-QFIPXVFZSA-N 1 0 438.524 3.542 50 30 IHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000008744124 524109361 /nfs/dbraw/zinc/10/93/61/524109361.db2.gz CIWWOIIKMRNQIJ-OAQYLSRUSA-N 1 0 438.524 3.542 50 30 IHEARO Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2N2CC[NH+](CCO)CC2)cc1 ZINC000020462279 524691407 /nfs/dbraw/zinc/69/14/07/524691407.db2.gz FQGMAJNWDAMFAR-UHFFFAOYSA-N 1 0 439.563 3.681 50 30 IHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cnn1-c1ccccc1 ZINC000102873643 525513236 /nfs/dbraw/zinc/51/32/36/525513236.db2.gz FELHINBSEBGECH-AYWGPLOBSA-N 1 0 444.535 3.554 50 30 IHEARO OCCC#Cc1ccc(C[NH+]2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)cc1 ZINC000012453776 527530143 /nfs/dbraw/zinc/53/01/43/527530143.db2.gz DHPSOVVSGPXVEB-UHFFFAOYSA-N 1 0 438.575 3.688 50 30 IHEARO COc1ccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013726088 556719364 /nfs/dbraw/zinc/71/93/64/556719364.db2.gz HSHRNTRVJKFLNN-JOCHJYFZSA-N 1 0 433.508 3.707 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1OC ZINC000019771402 556913099 /nfs/dbraw/zinc/91/30/99/556913099.db2.gz HJUWBOSFWNIAKW-JOCHJYFZSA-N 1 0 438.524 3.624 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cccc(Cl)c1 ZINC000019880037 556936918 /nfs/dbraw/zinc/93/69/18/556936918.db2.gz VLQNWYOGFMIFEE-HXUWFJFHSA-N 1 0 442.899 3.599 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020135434 556988163 /nfs/dbraw/zinc/98/81/63/556988163.db2.gz GKBUQOFFTZZFDT-HXUWFJFHSA-N 1 0 441.484 3.806 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020135699 556988279 /nfs/dbraw/zinc/98/82/79/556988279.db2.gz HMHNDEIAMMKEAN-NRFANRHFSA-N 1 0 437.496 3.905 50 30 IHEARO Cc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000020149910 556990909 /nfs/dbraw/zinc/99/09/09/556990909.db2.gz GXYLUWPAEGGKSI-QFIPXVFZSA-N 1 0 448.523 3.612 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccncc1 ZINC000020219839 556999948 /nfs/dbraw/zinc/99/99/48/556999948.db2.gz BPAFNMIAJWVRNE-NRFANRHFSA-N 1 0 449.507 3.757 50 30 IHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020264690 557004336 /nfs/dbraw/zinc/00/43/36/557004336.db2.gz LNXVWONZZQOYKP-OAQYLSRUSA-N 1 0 426.513 3.907 50 30 IHEARO N#CCc1ccc(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000023258011 557080227 /nfs/dbraw/zinc/08/02/27/557080227.db2.gz OXNWUDGNVVFFAT-AREMUKBSSA-N 1 0 441.575 3.900 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000101287307 557268019 /nfs/dbraw/zinc/26/80/19/557268019.db2.gz XEFBMOBEGUPPQZ-ZHHPLPSFSA-N 1 0 434.536 3.933 50 30 IHEARO C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000101313305 557272156 /nfs/dbraw/zinc/27/21/56/557272156.db2.gz NKYWJRVVLLUPOK-AYWGPLOBSA-N 1 0 434.536 3.933 50 30 IHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)cc1 ZINC000102170223 557314010 /nfs/dbraw/zinc/31/40/10/557314010.db2.gz ZIUOEHODTLSIQT-NHFXJNLRSA-N 1 0 428.554 3.766 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102535654 557344848 /nfs/dbraw/zinc/34/48/48/557344848.db2.gz QHQKHTXYZWHJEZ-AGGMBTAESA-N 1 0 437.496 3.667 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)cc1F ZINC000102578331 557355248 /nfs/dbraw/zinc/35/52/48/557355248.db2.gz HUKYOOMPGHYEHG-JBCNATCCSA-N 1 0 444.478 3.735 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)cc1 ZINC000102560220 557358886 /nfs/dbraw/zinc/35/88/86/557358886.db2.gz JJGIUEABQOUDIC-MOBKVPTQSA-N 1 0 437.540 3.634 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)cc1 ZINC000102691412 557364159 /nfs/dbraw/zinc/36/41/59/557364159.db2.gz VSXXXJAPVZWJKL-HOGKFDNTSA-N 1 0 440.515 3.986 50 30 IHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102701204 557365791 /nfs/dbraw/zinc/36/57/91/557365791.db2.gz NODOOUHVAZMGJF-HOGKFDNTSA-N 1 0 436.552 3.976 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)cc1 ZINC000102735211 557373005 /nfs/dbraw/zinc/37/30/05/557373005.db2.gz IMQBSICSUQQALS-NHFXJNLRSA-N 1 0 428.554 3.909 50 30 IHEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)n1 ZINC000102749445 557379147 /nfs/dbraw/zinc/37/91/47/557379147.db2.gz BILPTOOAGHFGSI-MOBKVPTQSA-N 1 0 436.556 3.590 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102860449 557401052 /nfs/dbraw/zinc/40/10/52/557401052.db2.gz YGXDYFUKERSEOX-MRJHHRETSA-N 1 0 449.463 3.714 50 30 IHEARO C=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000104916960 557465216 /nfs/dbraw/zinc/46/52/16/557465216.db2.gz VJNQDKWAOBBWBM-JTHBVZDNSA-N 1 0 425.960 3.514 50 30 IHEARO C#CCN(Cc1ccco1)C(=O)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000012320285 562981164 /nfs/dbraw/zinc/98/11/64/562981164.db2.gz MWYVPVFWZLLQLU-UHFFFAOYSA-N 1 0 429.520 3.994 50 30 IHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013127686 562984914 /nfs/dbraw/zinc/98/49/14/562984914.db2.gz GGEWYUXMAVCFLA-JOCHJYFZSA-N 1 0 438.499 3.921 50 30 IHEARO C=CCOC[C@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C1CCCCC1 ZINC000104987727 568623576 /nfs/dbraw/zinc/62/35/76/568623576.db2.gz GBHOICHOTZDMIM-FUHWJXTLSA-N 1 0 445.629 3.808 50 30 IHEARO COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)cc1OC ZINC000014978191 568827686 /nfs/dbraw/zinc/82/76/86/568827686.db2.gz DQGXLLTZTFDVFH-GOSISDBHSA-N 1 0 427.566 3.983 50 30 IHEARO COc1ccc(/C=C/C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1OC ZINC000001820835 568915806 /nfs/dbraw/zinc/91/58/06/568915806.db2.gz FBPUADOCHOWNFH-ZLQZBKBYSA-N 1 0 440.516 3.787 50 30 biogenic IHEARO CCCC[C@H]1CC(=O)O[C@@]1(C)C(=O)C[n+]1cc(Br)cc(Br)c1 ZINC000001867922 568917064 /nfs/dbraw/zinc/91/70/64/568917064.db2.gz OEVAQCVDGBUIEX-MEDUHNTESA-N 1 0 434.148 3.580 50 30 IHEARO C[C@@H]1CC[C@@H]2[C@H](C[NH+]3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@]23[C@H]2O[C@@]2(C)CC[C@H]13 ZINC000253487717 569283079 /nfs/dbraw/zinc/28/30/79/569283079.db2.gz ONGHYEJNIVIJGS-KJISOHJZSA-N 1 0 445.003 3.987 50 30 IHEARO Cc1ccc(N2CC[NH+](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 569304792 /nfs/dbraw/zinc/30/47/92/569304792.db2.gz SIYYOCXGINPJHS-CKBNKYMLSA-N 1 0 438.612 3.952 50 30 biogenic IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020219457 569356803 /nfs/dbraw/zinc/35/68/03/569356803.db2.gz PPSHPMWVJYMYMU-NRFANRHFSA-N 1 0 426.513 3.987 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C)cc1 ZINC000020308033 569359474 /nfs/dbraw/zinc/35/94/74/569359474.db2.gz DGMJAHXAVALJEN-IBGZPJMESA-N 1 0 427.570 3.988 50 30 IHEARO Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)cc1C ZINC000020309913 569359941 /nfs/dbraw/zinc/35/99/41/569359941.db2.gz UQRAUJLYXCCLGK-HXUWFJFHSA-N 1 0 428.916 3.802 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1ccc(OC)cc1 ZINC000020310524 569360130 /nfs/dbraw/zinc/36/01/30/569360130.db2.gz KZMPXNDXMXRZCJ-QFIPXVFZSA-N 1 0 438.524 3.629 50 30 IHEARO O=C(c1ccc2c(c1)OCO2)N1CCC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096309783 569392461 /nfs/dbraw/zinc/39/24/61/569392461.db2.gz HZYQIVSKBPVVFL-XMMPIXPASA-N 1 0 433.512 3.664 50 30 biogenic IHEARO COc1ccc(OCC(=O)N2CCC3(CC2)Nc2cccnc2[NH+]=C3NC2CCCC2)cc1 ZINC000096309731 569392518 /nfs/dbraw/zinc/39/25/18/569392518.db2.gz KQIBKPVWKQLKEN-UHFFFAOYSA-N 1 0 449.555 3.709 50 30 biogenic IHEARO Cc1ccc(N2CC[NH+](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 569461313 /nfs/dbraw/zinc/46/13/13/569461313.db2.gz SIYYOCXGINPJHS-PGWRCXFVSA-N 1 0 438.612 3.952 50 30 biogenic IHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCc1nc2sc(C)c(C)c2c(=O)[nH]1 ZINC000008752009 569473499 /nfs/dbraw/zinc/47/34/99/569473499.db2.gz PMXZCCVDRFMNRZ-UHFFFAOYSA-N 1 0 444.630 3.700 50 30 IHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)s1 ZINC000008838071 569478277 /nfs/dbraw/zinc/47/82/77/569478277.db2.gz HCKFGPOWFAZIDP-QGZVFWFLSA-N 1 0 433.961 3.943 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(OC)c1OC ZINC000009045012 569498094 /nfs/dbraw/zinc/49/80/94/569498094.db2.gz QYTDJLCGMLWSAY-LFVOPCPISA-N 1 0 444.553 3.529 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccc2F)cc1 ZINC000009241025 569514630 /nfs/dbraw/zinc/51/46/30/569514630.db2.gz IIQGJPJARNVJRG-HOGKFDNTSA-N 1 0 440.515 3.988 50 30 IHEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccc3F)ccc2O1 ZINC000009312894 569521958 /nfs/dbraw/zinc/52/19/58/569521958.db2.gz IZMLMGSOXFHLBE-QRQCRPRQSA-N 1 0 438.499 3.679 50 30 IHEARO COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CC[NH+](C)C ZINC000009329064 569522870 /nfs/dbraw/zinc/52/28/70/569522870.db2.gz RLEBMEHILIAGIC-JOCHJYFZSA-N 1 0 438.524 3.622 50 30 IHEARO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](Cc3cccc(O)c3)CC2)C1=O ZINC000012098202 519343084 /nfs/dbraw/zinc/34/30/84/519343084.db2.gz OOCFUQCSHUEVGS-HHHXNRCGSA-N 1 0 445.563 3.551 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000012438456 520657372 /nfs/dbraw/zinc/65/73/72/520657372.db2.gz MLCNVOJRTLKANY-QFIPXVFZSA-N 1 0 438.524 3.629 50 30 IHEARO C[C@H]1Oc2ccccc2C=C1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000013131055 525064901 /nfs/dbraw/zinc/06/49/01/525064901.db2.gz ASUQNNFOHVBDDZ-HXOBKFHXSA-N 1 0 432.520 3.708 50 30 IHEARO Cn1ccnc1C[C@@H]1CCC[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000089761408 527441788 /nfs/dbraw/zinc/44/17/88/527441788.db2.gz HCUIHPZPPUNMBG-KRWDZBQOSA-N 1 0 425.602 3.905 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)cc1C ZINC000008897563 556230931 /nfs/dbraw/zinc/23/09/31/556230931.db2.gz UGKKUKRGCJUFBB-QFIPXVFZSA-N 1 0 437.540 3.709 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009380231 556287245 /nfs/dbraw/zinc/28/72/45/556287245.db2.gz RNKBLXUEHMLNRR-ZVQQDINOSA-N 1 0 449.507 3.915 50 30 IHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)NCc1ccccc1Cl ZINC000032776997 556327143 /nfs/dbraw/zinc/32/71/43/556327143.db2.gz BGVQVULGFAEYDG-UHFFFAOYSA-N 1 0 434.009 3.554 50 30 IHEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000016729161 556630974 /nfs/dbraw/zinc/63/09/74/556630974.db2.gz WORVYGTVXHCKOS-JOCHJYFZSA-N 1 0 440.515 3.927 50 30 IHEARO [NH2+]=C(Nc1ccc(F)cc1)Nc1nc(CSc2nc3ccccc3s2)cc(=O)[nH]1 ZINC000018179869 556685930 /nfs/dbraw/zinc/68/59/30/556685930.db2.gz QKRVBYBLZTXTJM-UHFFFAOYSA-N 1 0 426.502 3.869 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000019885268 556938301 /nfs/dbraw/zinc/93/83/01/556938301.db2.gz XQCGHZBUMMQIBK-HXUWFJFHSA-N 1 0 428.916 3.879 50 30 IHEARO CCOc1cc(C[NH2+]CCc2ccccc2)cc(I)c1OCC#N ZINC000019922811 556943970 /nfs/dbraw/zinc/94/39/70/556943970.db2.gz UHVWFHRRXBBJRV-UHFFFAOYSA-N 1 0 436.293 3.925 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)cc1 ZINC000019972607 556956498 /nfs/dbraw/zinc/95/64/98/556956498.db2.gz KXLCSMJGUKEIOW-QFIPXVFZSA-N 1 0 438.524 3.629 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccco1 ZINC000020219805 556999853 /nfs/dbraw/zinc/99/98/53/556999853.db2.gz WYGZNPMFZPSQDX-NRFANRHFSA-N 1 0 436.512 3.546 50 30 IHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)c1 ZINC000102541312 557348067 /nfs/dbraw/zinc/34/80/67/557348067.db2.gz VMQWFXXKCKSYPZ-YDJIHCHBSA-N 1 0 428.916 3.722 50 30 IHEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102548709 557348946 /nfs/dbraw/zinc/34/89/46/557348946.db2.gz LHDNKMRQLHZVIW-YHSLPNTHSA-N 1 0 440.927 3.647 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102589550 557356585 /nfs/dbraw/zinc/35/65/85/557356585.db2.gz KPCACBYRAWXUTH-JBCNATCCSA-N 1 0 437.496 3.667 50 30 IHEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102651424 557361683 /nfs/dbraw/zinc/36/16/83/557361683.db2.gz LHDNKMRQLHZVIW-ZFGYKHQWSA-N 1 0 440.927 3.647 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccnc2)cc1 ZINC000102889262 557405337 /nfs/dbraw/zinc/40/53/37/557405337.db2.gz UTIAUMADGTXELR-MOBKVPTQSA-N 1 0 437.540 3.634 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccco2)cc1Cl ZINC000102882513 557408416 /nfs/dbraw/zinc/40/84/16/557408416.db2.gz WXLOEUCTODPBST-WOOAAIBNSA-N 1 0 432.904 3.705 50 30 IHEARO O=S(=O)(c1cccc(F)c1)N1CCC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096309850 557776847 /nfs/dbraw/zinc/77/68/47/557776847.db2.gz ZSOGBPNPGIZKMN-QFIPXVFZSA-N 1 0 443.548 3.623 50 30 IHEARO CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c1 ZINC000005919242 568738445 /nfs/dbraw/zinc/73/84/45/568738445.db2.gz SGIKUHGOBFGRLN-OAQYLSRUSA-N 1 0 435.480 3.934 50 30 IHEARO Cc1ccc[n+](CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)c1 ZINC000104263933 568843733 /nfs/dbraw/zinc/84/37/33/568843733.db2.gz KUDZHCHKEMEYQN-ZBJSNUHESA-N 1 0 437.392 3.524 50 30 IHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000006783467 568985222 /nfs/dbraw/zinc/98/52/22/568985222.db2.gz KBOAIVBXBXINOK-MRJHHRETSA-N 1 0 426.513 3.832 50 30 IHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000006783461 568985236 /nfs/dbraw/zinc/98/52/36/568985236.db2.gz KBOAIVBXBXINOK-JBCNATCCSA-N 1 0 426.513 3.832 50 30 IHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000006783495 568985282 /nfs/dbraw/zinc/98/52/82/568985282.db2.gz LVTBDBFQBFVJSO-MRJHHRETSA-N 1 0 426.513 3.832 50 30 IHEARO C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@@H]12 ZINC000169679278 568990811 /nfs/dbraw/zinc/99/08/11/568990811.db2.gz LHIMMLBBKMPFKV-GMAHTHKFSA-N 1 0 443.513 3.913 50 30 IHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020192413 569355832 /nfs/dbraw/zinc/35/58/32/569355832.db2.gz FTGIDVOQTWCKSO-QFIPXVFZSA-N 1 0 438.524 3.624 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@@H]1c1cccc(OC)c1 ZINC000020218876 569356651 /nfs/dbraw/zinc/35/66/51/569356651.db2.gz MDVJESKDAWATER-OTOIZHKDSA-N 1 0 438.524 3.998 50 30 IHEARO COc1cc2c(cc1O)CC[N@H+](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 569417491 /nfs/dbraw/zinc/41/74/91/569417491.db2.gz LKNRIAFOBSDUTE-PNDTVERISA-N 1 0 441.568 3.847 50 30 biogenic IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 ZINC000008919753 569486503 /nfs/dbraw/zinc/48/65/03/569486503.db2.gz ZBJZNKVAXYJLHJ-LFVOPCPISA-N 1 0 443.341 3.823 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009007704 569496176 /nfs/dbraw/zinc/49/61/76/569496176.db2.gz DXNXURGSXVHHCW-HOGKFDNTSA-N 1 0 434.492 3.815 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1OC ZINC000009065442 569499714 /nfs/dbraw/zinc/49/97/14/569499714.db2.gz QLTZOPTZYSVHNK-WOOAAIBNSA-N 1 0 443.569 3.532 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009186822 569510261 /nfs/dbraw/zinc/51/02/61/569510261.db2.gz JGSUBLGYALSIKV-NHFXJNLRSA-N 1 0 441.484 3.650 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000009302143 569520746 /nfs/dbraw/zinc/52/07/46/569520746.db2.gz KOPDRXHTKZKFKO-WOOAAIBNSA-N 1 0 449.334 3.985 50 30 IHEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009312896 569521920 /nfs/dbraw/zinc/52/19/20/569521920.db2.gz IZMLMGSOXFHLBE-IVZQSRNASA-N 1 0 438.499 3.679 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(F)cc1 ZINC000009333794 569523044 /nfs/dbraw/zinc/52/30/44/569523044.db2.gz YJRWDVSWGYAFAC-MOBKVPTQSA-N 1 0 440.515 3.988 50 30 IHEARO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3cccc(O)c3)CC2)C1=O ZINC000012098199 519341091 /nfs/dbraw/zinc/34/10/91/519341091.db2.gz OOCFUQCSHUEVGS-MHZLTWQESA-N 1 0 445.563 3.551 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C)o1 ZINC000009271535 520601403 /nfs/dbraw/zinc/60/14/03/520601403.db2.gz FMHWTLKYINHFSZ-GHNGSUTGSA-N 1 0 431.558 3.815 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)cc1C ZINC000102514188 520852943 /nfs/dbraw/zinc/85/29/43/520852943.db2.gz AJSGWLKXZXBYNB-HOGKFDNTSA-N 1 0 437.540 3.552 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccco2)cc1Cl ZINC000012416269 520873484 /nfs/dbraw/zinc/87/34/84/520873484.db2.gz LOIHRKARDAMNRC-IBGZPJMESA-N 1 0 432.904 3.862 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(OC)c2)cc1 ZINC000009046590 520874368 /nfs/dbraw/zinc/87/43/68/520874368.db2.gz KVZLTCVTOXNQAA-QFIPXVFZSA-N 1 0 438.524 3.624 50 30 IHEARO COc1cc2c(cc1OC)C[N@H+](C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]13)CC2 ZINC000012659926 523032068 /nfs/dbraw/zinc/03/20/68/523032068.db2.gz YZFORQMYRJBQOB-CNRXHOAUSA-N 1 0 441.568 3.587 50 30 biogenic IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020228609 523555321 /nfs/dbraw/zinc/55/53/21/523555321.db2.gz IFKIAHBIBDBCNB-QFIPXVFZSA-N 1 0 438.524 3.622 50 30 IHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Cl)c2)c1 ZINC000013127758 525781563 /nfs/dbraw/zinc/78/15/63/525781563.db2.gz IFKPBNINGRHWGB-FQEVSTJZSA-N 1 0 428.916 3.879 50 30 IHEARO OC[C@]1(Cc2ccc(F)cc2F)CCC[N@H+](Cc2ccc(C#Cc3cncnc3)cc2)C1 ZINC000012714507 527625295 /nfs/dbraw/zinc/62/52/95/527625295.db2.gz AYQBOGHTCCIRGL-SANMLTNESA-N 1 0 433.502 3.972 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000008743771 556208107 /nfs/dbraw/zinc/20/81/07/556208107.db2.gz CRMUHZHZQGRWPD-NRFANRHFSA-N 1 0 426.488 3.753 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019884088 556937881 /nfs/dbraw/zinc/93/78/81/556937881.db2.gz ZGAAVXGAZHIXFI-LJQANCHMSA-N 1 0 443.887 3.778 50 30 IHEARO COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000019925817 556944920 /nfs/dbraw/zinc/94/49/20/556944920.db2.gz FPTRPZKTUZKPCF-FQEVSTJZSA-N 1 0 428.916 3.879 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)cc1C ZINC000019928635 556946340 /nfs/dbraw/zinc/94/63/40/556946340.db2.gz UDVYMCOJDFDDRL-NRFANRHFSA-N 1 0 426.488 3.673 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)c(C)c1 ZINC000019928838 556946674 /nfs/dbraw/zinc/94/66/74/556946674.db2.gz AKLUBWVFXBFRQR-NRFANRHFSA-N 1 0 426.488 3.673 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C)o2)cc1 ZINC000019938532 556952628 /nfs/dbraw/zinc/95/26/28/556952628.db2.gz LAIKXJZUTTVATG-NRFANRHFSA-N 1 0 426.513 3.907 50 30 IHEARO CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020264566 557004417 /nfs/dbraw/zinc/00/44/17/557004417.db2.gz XVENGLWISXVCEO-HXUWFJFHSA-N 1 0 444.553 3.685 50 30 IHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000101313379 557272118 /nfs/dbraw/zinc/27/21/18/557272118.db2.gz FYBIKRFOIDAECY-HOGKFDNTSA-N 1 0 438.499 3.764 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000102530547 557342533 /nfs/dbraw/zinc/34/25/33/557342533.db2.gz ITEQWWJBVIRVNR-JBCNATCCSA-N 1 0 426.488 3.516 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)o2)cc1 ZINC000102857035 557398894 /nfs/dbraw/zinc/39/88/94/557398894.db2.gz SCKUDFVSJVGQJB-JBCNATCCSA-N 1 0 426.513 3.750 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000102880661 557407723 /nfs/dbraw/zinc/40/77/23/557407723.db2.gz GZJWXPATSGRIBU-NHFXJNLRSA-N 1 0 428.916 3.640 50 30 IHEARO N#Cc1cccc(CN2CCc3nc(N4CCOCC4)nc(Oc4ccc(F)cc4)c3C2)c1 ZINC000034755745 568738038 /nfs/dbraw/zinc/73/80/38/568738038.db2.gz XUQJDBNMSYOCPQ-UHFFFAOYSA-N 1 0 445.498 3.675 50 30 IHEARO COc1ccc(/C=C/C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1OC ZINC000001820837 568741606 /nfs/dbraw/zinc/74/16/06/568741606.db2.gz FBPUADOCHOWNFH-FNQPIQQGSA-N 1 0 440.516 3.787 50 30 biogenic IHEARO [NH2+]=c1ccn(CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1 ZINC000409415884 568844105 /nfs/dbraw/zinc/84/41/05/568844105.db2.gz OFPCTGWJYHGHLD-NKFKGCMQSA-N 1 0 426.820 3.954 50 30 IHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000006783485 568985209 /nfs/dbraw/zinc/98/52/09/568985209.db2.gz XKWLXKJXWCLCAC-JBCNATCCSA-N 1 0 426.513 3.750 50 30 IHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000006783492 568985255 /nfs/dbraw/zinc/98/52/55/568985255.db2.gz XKWLXKJXWCLCAC-MRJHHRETSA-N 1 0 426.513 3.750 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000006785282 568985863 /nfs/dbraw/zinc/98/58/63/568985863.db2.gz GQNXQXCOHQVUOP-MRJHHRETSA-N 1 0 426.513 3.830 50 30 IHEARO C=C(C)COc1ccc2c(C)c(CC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c(=O)oc2c1 ZINC000079191236 569328142 /nfs/dbraw/zinc/32/81/42/569328142.db2.gz CCIXHTCLPUWKSS-WMZHIEFXSA-N 1 0 438.568 3.980 50 30 biogenic IHEARO CCCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020150214 569336529 /nfs/dbraw/zinc/33/65/29/569336529.db2.gz KRJRSWGOPGNDPS-LJQANCHMSA-N 1 0 443.569 3.689 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(OC)c1 ZINC000020188349 569355616 /nfs/dbraw/zinc/35/56/16/569355616.db2.gz KTCZCMIYCYQKMW-JOCHJYFZSA-N 1 0 438.524 3.624 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000008903918 569484570 /nfs/dbraw/zinc/48/45/70/569484570.db2.gz POCMJFXEIIEEAA-LFVOPCPISA-N 1 0 443.569 3.532 50 30 IHEARO COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000009069735 569500061 /nfs/dbraw/zinc/50/00/61/569500061.db2.gz URGSYZGGULKXGM-HOGKFDNTSA-N 1 0 434.492 3.815 50 30 IHEARO COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009241054 569514605 /nfs/dbraw/zinc/51/46/05/569514605.db2.gz RPNHUTRSBMYTJU-JOCHJYFZSA-N 1 0 438.524 3.542 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000009333734 569523109 /nfs/dbraw/zinc/52/31/09/569523109.db2.gz LQOYPPUOANNNKX-WOOAAIBNSA-N 1 0 449.334 3.985 50 30 IHEARO C#Cc1ccc(C[NH+]2CCC(Oc3ccc(C(=O)NCCOC)cc3Cl)CC2)cc1 ZINC000012299993 518358337 /nfs/dbraw/zinc/35/83/37/518358337.db2.gz QSALTVMBXQISJM-UHFFFAOYSA-N 1 0 426.944 3.741 50 30 IHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc6c(c5)OCO6)CC4)[C@H]3C[C@@H]12 ZINC000059408558 518661800 /nfs/dbraw/zinc/66/18/00/518661800.db2.gz HFHCYGOTYVAQTL-KBDYNSQWSA-N 1 0 438.568 3.852 50 30 biogenic IHEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)noc1N1CCSCC1 ZINC000036249960 518991299 /nfs/dbraw/zinc/99/12/99/518991299.db2.gz GGPZXTKXZKRLKY-HXUWFJFHSA-N 1 0 431.602 3.670 50 30 IHEARO C=CCOc1ccccc1C[N@@H+]1CCC[C@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1 ZINC000012716625 519070702 /nfs/dbraw/zinc/07/07/02/519070702.db2.gz QAEXFZTWDIQVNH-HSZRJFAPSA-N 1 0 448.611 3.987 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccs1 ZINC000008987828 520598296 /nfs/dbraw/zinc/59/82/96/520598296.db2.gz CBRXTXVEINBLTA-YDJIHCHBSA-N 1 0 428.554 3.910 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccs1 ZINC000024334284 520660220 /nfs/dbraw/zinc/66/02/20/520660220.db2.gz VQHGKSUXXBYJLE-VFNWGFHPSA-N 1 0 440.565 3.992 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009353937 556284823 /nfs/dbraw/zinc/28/48/23/556284823.db2.gz HPXLDYBHAYZUEL-OAQYLSRUSA-N 1 0 426.488 3.754 50 30 IHEARO O=C(CN1CC[n+]2c(-c3ccccc3)csc21)c1ccc(I)cc1 ZINC000013810455 556311798 /nfs/dbraw/zinc/31/17/98/556311798.db2.gz RJZUVTXXNAGZBI-UHFFFAOYSA-N 1 0 447.321 3.903 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)cc1Cl ZINC000009008869 556412880 /nfs/dbraw/zinc/41/28/80/556412880.db2.gz BFCOKWLEGUNOTN-HXUWFJFHSA-N 1 0 443.931 3.664 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019787385 556914255 /nfs/dbraw/zinc/91/42/55/556914255.db2.gz PSNYJOBKLQGMBG-NSFRLNINSA-N 1 0 449.507 3.915 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)cc2)cc1C ZINC000019928629 556946374 /nfs/dbraw/zinc/94/63/74/556946374.db2.gz AFFXAPGOIWINFB-QFIPXVFZSA-N 1 0 438.524 3.542 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)cc1Cl ZINC000009008815 557130467 /nfs/dbraw/zinc/13/04/67/557130467.db2.gz FLBGVXRGOGFFEF-FQEVSTJZSA-N 1 0 443.931 3.664 50 30 IHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000101293999 557269609 /nfs/dbraw/zinc/26/96/09/557269609.db2.gz JRMVPEBCXLENMA-HOGKFDNTSA-N 1 0 438.499 3.764 50 30 IHEARO CC(C)Oc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102374346 557321428 /nfs/dbraw/zinc/32/14/28/557321428.db2.gz CSFGWLSBDAMEPS-YDJIHCHBSA-N 1 0 428.554 3.909 50 30 IHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Cl)c2)c1 ZINC000102541320 557348077 /nfs/dbraw/zinc/34/80/77/557348077.db2.gz VMQWFXXKCKSYPZ-NHFXJNLRSA-N 1 0 428.916 3.722 50 30 IHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102514241 557350693 /nfs/dbraw/zinc/35/06/93/557350693.db2.gz PLEVEPWFKMBMJS-MOBKVPTQSA-N 1 0 440.515 3.988 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102710655 557364146 /nfs/dbraw/zinc/36/41/46/557364146.db2.gz ZJTRRPMDSOAHTD-MRJHHRETSA-N 1 0 426.488 3.598 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccccn2)cc1 ZINC000102733369 557372055 /nfs/dbraw/zinc/37/20/55/557372055.db2.gz MUQIYHGRDKCLPP-MOBKVPTQSA-N 1 0 437.540 3.634 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1 ZINC000102877263 557406672 /nfs/dbraw/zinc/40/66/72/557406672.db2.gz NFLDQAUQLGNALL-WOOAAIBNSA-N 1 0 427.570 3.914 50 30 IHEARO N#Cc1ccc(OC[C@@H](O)C[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000003399438 562935192 /nfs/dbraw/zinc/93/51/92/562935192.db2.gz FUXZYKBZWQNXAX-SANMLTNESA-N 1 0 442.559 3.946 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000017145554 563021374 /nfs/dbraw/zinc/02/13/74/563021374.db2.gz VLXGEFLSPPNMQZ-LJQANCHMSA-N 1 0 432.879 3.628 50 30 IHEARO C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000169678943 568990235 /nfs/dbraw/zinc/99/02/35/568990235.db2.gz WJGAHMDPFUBGAF-UNMCSNQZSA-N 1 0 429.486 3.871 50 30 IHEARO Cc1ccc(N2CC[NH+](C[C@H](O)CON=C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019891783 569331777 /nfs/dbraw/zinc/33/17/77/569331777.db2.gz YRYNPSIHZNAKSU-QFIPXVFZSA-N 1 0 427.548 3.928 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020057908 569332877 /nfs/dbraw/zinc/33/28/77/569332877.db2.gz JKZPMCHWJOYHEX-NRFANRHFSA-N 1 0 437.496 3.823 50 30 IHEARO Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000020309900 569359807 /nfs/dbraw/zinc/35/98/07/569359807.db2.gz AIMAHESQWNZWLS-HXUWFJFHSA-N 1 0 428.916 3.802 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1ccc(OC)cc1 ZINC000020310527 569360013 /nfs/dbraw/zinc/36/00/13/569360013.db2.gz KZMPXNDXMXRZCJ-JOCHJYFZSA-N 1 0 438.524 3.629 50 30 IHEARO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCN(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2 ZINC000059415271 569461341 /nfs/dbraw/zinc/46/13/41/569461341.db2.gz GLPQCIJXHCDCDM-BOMCFWDTSA-N 1 0 445.003 3.989 50 30 biogenic IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)cc1Cl ZINC000008980957 569494361 /nfs/dbraw/zinc/49/43/61/569494361.db2.gz LCEBJBKPNRWBFO-GHNGSUTGSA-N 1 0 434.945 3.784 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)cc1 ZINC000009009433 569496407 /nfs/dbraw/zinc/49/64/07/569496407.db2.gz VZFOADYTLZEGNM-QFIPXVFZSA-N 1 0 437.540 3.791 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Cl)c2)cc1 ZINC000009042757 569497791 /nfs/dbraw/zinc/49/77/91/569497791.db2.gz LMSGXXXSZRUWLJ-MRJHHRETSA-N 1 0 440.927 3.888 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)cc1 ZINC000009042906 569497808 /nfs/dbraw/zinc/49/78/08/569497808.db2.gz HENBFXMIFVIHQE-OAQYLSRUSA-N 1 0 426.488 3.754 50 30 IHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(C)cc1 ZINC000009067712 569500050 /nfs/dbraw/zinc/50/00/50/569500050.db2.gz OUFPLJVDCFAKQP-IAMBOQNYSA-N 1 0 446.551 3.633 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000009069394 569500068 /nfs/dbraw/zinc/50/00/68/569500068.db2.gz ZEHLYZKIEQSXDX-MRJHHRETSA-N 1 0 426.488 3.598 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009178498 569509809 /nfs/dbraw/zinc/50/98/09/569509809.db2.gz HSJMTMJJKYSAFH-YDJIHCHBSA-N 1 0 444.553 3.529 50 30 IHEARO C#CCOC[C@@H](O)C[N@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccccc2C)=NO1 ZINC000036145930 518301954 /nfs/dbraw/zinc/30/19/54/518301954.db2.gz XRJBRVYGYMNUSF-VXKWHMMOSA-N 1 0 426.944 3.654 50 30 IHEARO C=CCC(O)(CC=C)C[NH2+]C1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1 ZINC000011912972 518687530 /nfs/dbraw/zinc/68/75/30/518687530.db2.gz RJZPWIKGHSNKJR-UHFFFAOYSA-N 1 0 447.623 3.987 50 30 IHEARO C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CC[NH+](Cc1cccc(C)c1)CC2 ZINC000012185569 519000295 /nfs/dbraw/zinc/00/02/95/519000295.db2.gz HUWJECORKZDFJC-FTJBHMTQSA-N 1 0 434.580 3.917 50 30 IHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009177679 519057625 /nfs/dbraw/zinc/05/76/25/519057625.db2.gz VISHSJLEVAZQJE-JBCNATCCSA-N 1 0 440.927 3.888 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)cc1F ZINC000102578325 519778274 /nfs/dbraw/zinc/77/82/74/519778274.db2.gz HUKYOOMPGHYEHG-MRJHHRETSA-N 1 0 444.478 3.735 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccs1 ZINC000008987834 520598354 /nfs/dbraw/zinc/59/83/54/520598354.db2.gz CBRXTXVEINBLTA-NHFXJNLRSA-N 1 0 428.554 3.910 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccccc1 ZINC000020461081 520601289 /nfs/dbraw/zinc/60/12/89/520601289.db2.gz MNBBIDUDCJDHEL-HSZRJFAPSA-N 1 0 446.551 3.953 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)cc2)c(C)c1 ZINC000013427161 520876504 /nfs/dbraw/zinc/87/65/04/520876504.db2.gz LIYHPETVYDFFKN-JOCHJYFZSA-N 1 0 438.524 3.542 50 30 IHEARO CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCC[N@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000012592468 521181403 /nfs/dbraw/zinc/18/14/03/521181403.db2.gz OEZZOSIZMKITRX-HHHXNRCGSA-N 1 0 435.564 3.817 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000008996321 523374738 /nfs/dbraw/zinc/37/47/38/523374738.db2.gz VVMIGECEGTYZMS-WOOAAIBNSA-N 1 0 449.334 3.985 50 30 IHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)ccc1OC(C)C ZINC000019938368 526199861 /nfs/dbraw/zinc/19/98/61/526199861.db2.gz CMACICZABRVAQT-QFIPXVFZSA-N 1 0 437.540 3.707 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2OC)c(C)c1 ZINC000009353222 556284331 /nfs/dbraw/zinc/28/43/31/556284331.db2.gz DZHJLMAHEPQABQ-JOCHJYFZSA-N 1 0 438.524 3.542 50 30 IHEARO COc1cccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000013729964 556721409 /nfs/dbraw/zinc/72/14/09/556721409.db2.gz ODUWZOPPJAVEPA-JOCHJYFZSA-N 1 0 433.508 3.707 50 30 IHEARO COc1cccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000013729961 556721523 /nfs/dbraw/zinc/72/15/23/556721523.db2.gz ODUWZOPPJAVEPA-QFIPXVFZSA-N 1 0 433.508 3.707 50 30 IHEARO Cc1cccc(N2CC[NH+](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 556767083 /nfs/dbraw/zinc/76/70/83/556767083.db2.gz HBYHOCYVPJTQJN-HAARSGJJSA-N 1 0 438.612 3.951 50 30 biogenic IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)c(C)c1 ZINC000019928925 556946970 /nfs/dbraw/zinc/94/69/70/556946970.db2.gz RDJFFHLZQNVINH-JOCHJYFZSA-N 1 0 438.499 3.839 50 30 IHEARO Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccncc1 ZINC000019929599 556947705 /nfs/dbraw/zinc/94/77/05/556947705.db2.gz ROEJOQQGDOEYMB-JOCHJYFZSA-N 1 0 437.540 3.707 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccco1 ZINC000020290430 557005750 /nfs/dbraw/zinc/00/57/50/557005750.db2.gz XSGYZAHRSIXGKM-ZHRRBRCNSA-N 1 0 438.524 3.913 50 30 IHEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)c(OC)c1 ZINC000025716530 557223337 /nfs/dbraw/zinc/22/33/37/557223337.db2.gz VZFIPORPUWYNDM-JOCHJYFZSA-N 1 0 432.561 3.978 50 30 IHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC(C)C)cc2)o1 ZINC000102374245 557321417 /nfs/dbraw/zinc/32/14/17/557321417.db2.gz LNAUGHOOWHLVKZ-MRJHHRETSA-N 1 0 426.513 3.749 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102535658 557344821 /nfs/dbraw/zinc/34/48/21/557344821.db2.gz QHQKHTXYZWHJEZ-MRJHHRETSA-N 1 0 437.496 3.667 50 30 IHEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102548698 557349060 /nfs/dbraw/zinc/34/90/60/557349060.db2.gz LHDNKMRQLHZVIW-QZKVPLAPSA-N 1 0 440.927 3.647 50 30 IHEARO COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102522719 557352971 /nfs/dbraw/zinc/35/29/71/557352971.db2.gz PMWPZOIJYDMNCG-HOGKFDNTSA-N 1 0 434.492 3.815 50 30 IHEARO COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102690351 557364186 /nfs/dbraw/zinc/36/41/86/557364186.db2.gz JDWYEHXOQPVOND-NHFXJNLRSA-N 1 0 428.916 3.722 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccn1 ZINC000102707786 557367301 /nfs/dbraw/zinc/36/73/01/557367301.db2.gz WUGDGPNIUNCJID-MOBKVPTQSA-N 1 0 437.540 3.552 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccn1 ZINC000102724129 557369229 /nfs/dbraw/zinc/36/92/29/557369229.db2.gz XNALBUYRWPDUKZ-YDJIHCHBSA-N 1 0 427.932 3.889 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1 ZINC000102724131 557369571 /nfs/dbraw/zinc/36/95/71/557369571.db2.gz XNALBUYRWPDUKZ-NHFXJNLRSA-N 1 0 427.932 3.889 50 30 IHEARO COc1cccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102752268 557383173 /nfs/dbraw/zinc/38/31/73/557383173.db2.gz IXHZBAVCVOEAMV-HOGKFDNTSA-N 1 0 433.508 3.550 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102862823 557403287 /nfs/dbraw/zinc/40/32/87/557403287.db2.gz KMSKEGQLNCURIU-MRJHHRETSA-N 1 0 437.496 3.748 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccnc1 ZINC000102879229 557407478 /nfs/dbraw/zinc/40/74/78/557407478.db2.gz OXIMEHCGEAYRPF-JOEKOPGZSA-N 1 0 449.551 3.559 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccco2)cc1Cl ZINC000102882516 557408348 /nfs/dbraw/zinc/40/83/48/557408348.db2.gz WXLOEUCTODPBST-LFVOPCPISA-N 1 0 432.904 3.705 50 30 IHEARO Cc1cccc(S(=O)(=O)N2CCC3(CC2)Nc2cccnc2[NH+]=C3NC2CCCC2)c1 ZINC000096309742 557776421 /nfs/dbraw/zinc/77/64/21/557776421.db2.gz JWOCRVKQJFGNPZ-UHFFFAOYSA-N 1 0 439.585 3.792 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cc1Cl ZINC000017162848 563021450 /nfs/dbraw/zinc/02/14/50/563021450.db2.gz MIZXZILJOHNRCK-HXUWFJFHSA-N 1 0 428.916 3.879 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccc(OC)c1 ZINC000020132620 569335420 /nfs/dbraw/zinc/33/54/20/569335420.db2.gz GEMLQUPRUBEATF-LJQANCHMSA-N 1 0 443.569 3.689 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C)o1 ZINC000020149860 569336328 /nfs/dbraw/zinc/33/63/28/569336328.db2.gz ZXGAKRHHGASVRB-NRFANRHFSA-N 1 0 426.513 3.907 50 30 IHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cnn1-c1ccccc1 ZINC000020149742 569336362 /nfs/dbraw/zinc/33/63/62/569336362.db2.gz MPUWYPHMMOJFSF-HSZRJFAPSA-N 1 0 444.535 3.629 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008919453 569486403 /nfs/dbraw/zinc/48/64/03/569486403.db2.gz GOGBKZAZMQZJGK-LFVOPCPISA-N 1 0 443.887 3.622 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccnc2)cc1 ZINC000009009352 569496385 /nfs/dbraw/zinc/49/63/85/569496385.db2.gz IGUUVHQFGVZYHX-JOCHJYFZSA-N 1 0 437.540 3.791 50 30 IHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009044689 569497959 /nfs/dbraw/zinc/49/79/59/569497959.db2.gz PAWBCJVYVQQKKE-JOCHJYFZSA-N 1 0 438.524 3.622 50 30 IHEARO COc1ccc2[nH]cc(CC[NH2+]C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)c2c1 ZINC000009046074 569498240 /nfs/dbraw/zinc/49/82/40/569498240.db2.gz IIQOLWFLRVBOEA-STAAVOPWSA-N 1 0 438.568 3.836 50 30 biogenic IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000009065242 569499702 /nfs/dbraw/zinc/49/97/02/569499702.db2.gz XIQNDCAPECBJMZ-MOBKVPTQSA-N 1 0 438.499 3.764 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009135604 569507109 /nfs/dbraw/zinc/50/71/09/569507109.db2.gz ZGYNSHSDZAREQR-HOGKFDNTSA-N 1 0 440.515 3.988 50 30 IHEARO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009236064 569514169 /nfs/dbraw/zinc/51/41/69/569514169.db2.gz NSHLGMOXPUMOHT-JBCNATCCSA-N 1 0 426.488 3.596 50 30 IHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)cc1 ZINC000009244319 569515037 /nfs/dbraw/zinc/51/50/37/569515037.db2.gz SPWRRBXDWZXHFY-FQEVSTJZSA-N 1 0 428.554 3.923 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccs1 ZINC000009271349 569517752 /nfs/dbraw/zinc/51/77/52/569517752.db2.gz IWGPDUCBWRKMQW-GROYHEBESA-N 1 0 433.599 3.975 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1 ZINC000009274232 569518129 /nfs/dbraw/zinc/51/81/29/569518129.db2.gz AJXGBSORLRINRZ-WOOAAIBNSA-N 1 0 443.569 3.532 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)o1 ZINC000009353795 569524929 /nfs/dbraw/zinc/52/49/29/569524929.db2.gz RYGDMOHKIHHPKS-NZXCCLHUSA-N 1 0 438.524 3.675 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cc(OC)ccc1OC ZINC000009046868 520655233 /nfs/dbraw/zinc/65/52/33/520655233.db2.gz OICFXBBJNSOVSI-YDJIHCHBSA-N 1 0 444.553 3.529 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccncc1 ZINC000012466031 520655796 /nfs/dbraw/zinc/65/57/96/520655796.db2.gz TWUCAWWJHXNKBT-JOCHJYFZSA-N 1 0 437.540 3.789 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)o2)cc1Cl ZINC000102859604 520843519 /nfs/dbraw/zinc/84/35/19/520843519.db2.gz UZGOLSBRYAQZNR-WOOAAIBNSA-N 1 0 432.904 3.623 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000000913369 523553834 /nfs/dbraw/zinc/55/38/34/523553834.db2.gz LRVQOUPGVQTZNK-OAQYLSRUSA-N 1 0 426.488 3.673 50 30 IHEARO Cc1ccccc1[C@@H](C)[NH2+]CC(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000013042185 525359267 /nfs/dbraw/zinc/35/92/67/525359267.db2.gz WURZUBIBMHVPHG-GOSISDBHSA-N 1 0 442.585 3.535 50 30 IHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(C)cc1 ZINC000020219513 527091594 /nfs/dbraw/zinc/09/15/94/527091594.db2.gz NNWXTCKGUZVPSF-QFIPXVFZSA-N 1 0 446.551 3.790 50 30 IHEARO O=C(c1ccc(Br)cc1)C(C(=S)NCc1ccco1)[n+]1cccc(CO)c1 ZINC000020888030 527589068 /nfs/dbraw/zinc/58/90/68/527589068.db2.gz LRGRNIHZSIVGRG-UHFFFAOYSA-O 1 0 446.346 3.551 50 30 IHEARO OC[C@@]1(Cc2ccc(F)cc2F)CCC[N@H+](Cc2ccc(C#Cc3cncnc3)cc2)C1 ZINC000012714502 527599894 /nfs/dbraw/zinc/59/98/94/527599894.db2.gz AYQBOGHTCCIRGL-AREMUKBSSA-N 1 0 433.502 3.972 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1F ZINC000016729478 556631419 /nfs/dbraw/zinc/63/14/19/556631419.db2.gz QGZOMZIWMOMBLY-HXUWFJFHSA-N 1 0 430.451 3.503 50 30 IHEARO Cc1cccc(N2CC[NH+](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 556767010 /nfs/dbraw/zinc/76/70/10/556767010.db2.gz SHJTXECRFVESAK-WVPDQJNISA-N 1 0 438.612 3.952 50 30 biogenic IHEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000061992911 556767075 /nfs/dbraw/zinc/76/70/75/556767075.db2.gz DCWPIVNDHLQYHM-YZASHPNZSA-N 1 0 445.003 3.987 50 30 biogenic IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000019928829 556946578 /nfs/dbraw/zinc/94/65/78/556946578.db2.gz URNAGMHVIXJDLH-OAQYLSRUSA-N 1 0 426.488 3.673 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020135203 556988196 /nfs/dbraw/zinc/98/81/96/556988196.db2.gz RXKDRJHBTFMNCX-SFHVURJKSA-N 1 0 429.498 3.576 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccnc1 ZINC000020219841 556999966 /nfs/dbraw/zinc/99/99/66/556999966.db2.gz FGKXFWRQHNRIAC-NRFANRHFSA-N 1 0 449.507 3.757 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)o1 ZINC000020358353 557011574 /nfs/dbraw/zinc/01/15/74/557011574.db2.gz YSXKIBOBRNAHIU-OPAMFIHVSA-N 1 0 438.524 3.832 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)o2)cc1 ZINC000017179801 557034012 /nfs/dbraw/zinc/03/40/12/557034012.db2.gz HAICJHVYQUYIDT-NRFANRHFSA-N 1 0 426.513 3.907 50 30 IHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000026532715 557243568 /nfs/dbraw/zinc/24/35/68/557243568.db2.gz BFJRFKXCCFWFAT-FQEVSTJZSA-N 1 0 441.459 3.572 50 30 IHEARO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102374207 557320860 /nfs/dbraw/zinc/32/08/60/557320860.db2.gz XZDNTWYSMNCPPR-HOGKFDNTSA-N 1 0 440.515 3.986 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccs1 ZINC000102486324 557331142 /nfs/dbraw/zinc/33/11/42/557331142.db2.gz HDHWNZYEMFUKRC-NHFXJNLRSA-N 1 0 428.554 3.829 50 30 IHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Cl)c2)s1 ZINC000102543897 557348717 /nfs/dbraw/zinc/34/87/17/557348717.db2.gz UPCMLWBCNSLIHH-HVESIFNPSA-N 1 0 433.961 3.787 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccncc1 ZINC000102873120 557395886 /nfs/dbraw/zinc/39/58/86/557395886.db2.gz VCQOOMXHHAWUJK-JOEKOPGZSA-N 1 0 449.551 3.559 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)cc1Cl ZINC000102864046 557403661 /nfs/dbraw/zinc/40/36/61/557403661.db2.gz ZCZURIBHEMHREZ-YDJIHCHBSA-N 1 0 443.931 3.507 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000102878847 557406991 /nfs/dbraw/zinc/40/69/91/557406991.db2.gz PZXNYCOSTFZIGW-MRJHHRETSA-N 1 0 426.488 3.516 50 30 IHEARO CCN1[C@@H](c2ccc(Cl)cc2)[C@@H](C[NH2+]Cc2cc(C#CCO)cs2)C[C@@]1(C)CO ZINC000096835291 568793177 /nfs/dbraw/zinc/79/31/77/568793177.db2.gz OKQCSMCIFVFMKB-OIBXWCBGSA-N 1 0 433.017 3.669 50 30 IHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)ccc1OCC(C)C ZINC000008901257 568927328 /nfs/dbraw/zinc/92/73/28/568927328.db2.gz JFMVFDLMKNRJIG-JOCHJYFZSA-N 1 0 437.540 3.565 50 30 biogenic IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccccn2)cc1 ZINC000020228135 569357022 /nfs/dbraw/zinc/35/70/22/569357022.db2.gz QRGVFBMJFMGGFZ-JOCHJYFZSA-N 1 0 437.540 3.791 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000020263701 569358508 /nfs/dbraw/zinc/35/85/08/569358508.db2.gz NNRDYKGZCHZNDA-OAQYLSRUSA-N 1 0 442.512 3.607 50 30 IHEARO COc1ccc(OCC(=O)N2CCC[C@@]3(C2)Nc2cccnc2[NH+]=C3NC2CCCC2)cc1 ZINC000096309824 569392416 /nfs/dbraw/zinc/39/24/16/569392416.db2.gz ZFWGWSKPFTVTCW-VWLOTQADSA-N 1 0 449.555 3.709 50 30 biogenic IHEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]C4CCN(Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000008738317 569472686 /nfs/dbraw/zinc/47/26/86/569472686.db2.gz XGQWRBZNQZVZFX-WRMBYBKZSA-N 1 0 438.612 3.766 50 30 biogenic IHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000008816972 569476808 /nfs/dbraw/zinc/47/68/08/569476808.db2.gz KGQZIOKAOQLHNS-MRJHHRETSA-N 1 0 426.488 3.598 50 30 IHEARO CCOc1ccc(NC(=O)CN2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)cc1OCC ZINC000040033597 569483161 /nfs/dbraw/zinc/48/31/61/569483161.db2.gz STWSQCXEIFUBNZ-UHFFFAOYSA-N 1 0 436.556 3.502 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1 ZINC000008919757 569486457 /nfs/dbraw/zinc/48/64/57/569486457.db2.gz ZBJZNKVAXYJLHJ-WOOAAIBNSA-N 1 0 443.341 3.823 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008996618 569495751 /nfs/dbraw/zinc/49/57/51/569495751.db2.gz VCFYQZYEMCKKTM-MOBKVPTQSA-N 1 0 436.552 3.976 50 30 IHEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009043868 569497938 /nfs/dbraw/zinc/49/79/38/569497938.db2.gz DYAROISNLVHRMM-ZHHPLPSFSA-N 1 0 436.552 3.939 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000009046171 569498241 /nfs/dbraw/zinc/49/82/41/569498241.db2.gz MBBGDHXLMSDUNE-YDJIHCHBSA-N 1 0 444.553 3.529 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000009066625 569499969 /nfs/dbraw/zinc/49/99/69/569499969.db2.gz IVJKWALRQLQUNR-MOBKVPTQSA-N 1 0 440.515 3.906 50 30 IHEARO COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000009069738 569500064 /nfs/dbraw/zinc/50/00/64/569500064.db2.gz URGSYZGGULKXGM-MOBKVPTQSA-N 1 0 434.492 3.815 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccs1 ZINC000009271000 569517792 /nfs/dbraw/zinc/51/77/92/569517792.db2.gz BKAPLUOHVNDLAV-YDJIHCHBSA-N 1 0 428.554 3.910 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(F)cc1 ZINC000009333793 569523016 /nfs/dbraw/zinc/52/30/16/569523016.db2.gz YJRWDVSWGYAFAC-HOGKFDNTSA-N 1 0 440.515 3.988 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)o1 ZINC000009353799 569524981 /nfs/dbraw/zinc/52/49/81/569524981.db2.gz RYGDMOHKIHHPKS-JZFJIDBXSA-N 1 0 438.524 3.675 50 30 IHEARO COc1ccc(C(=O)C[N@@+]2(C)CCc3c(Br)c4c(c(OC)c3C2)OCO4)cc1 ZINC000824528218 717191944 /nfs/dbraw/zinc/19/19/44/717191944.db2.gz NFTBNNVFKJRTEP-QHCPKHFHSA-N 1 0 449.321 3.581 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)c(C)c1 ZINC000019928922 519020283 /nfs/dbraw/zinc/02/02/83/519020283.db2.gz RDJFFHLZQNVINH-QFIPXVFZSA-N 1 0 438.499 3.839 50 30 IHEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]Cc1ccccc1Cl)C2 ZINC000014755775 519288325 /nfs/dbraw/zinc/28/83/25/519288325.db2.gz IAMGAXCHKGCZIM-KRWDZBQOSA-N 1 0 431.005 3.559 50 30 IHEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC(CCC(=O)NCc3cccnc3)CC2)s1 ZINC000012307820 519329458 /nfs/dbraw/zinc/32/94/58/519329458.db2.gz SJHVKIBBSLNUQK-UHFFFAOYSA-N 1 0 425.598 3.574 50 30 IHEARO CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CC[NH+](Cc3cccnc3)CC2)C1=O ZINC000012157080 519340586 /nfs/dbraw/zinc/34/05/86/519340586.db2.gz WDRCUYRHGFEGEU-HHHXNRCGSA-N 1 0 444.579 3.630 50 30 IHEARO CC(C)CC(=O)Nc1ccnn1C1CC[NH+](Cc2ccc(C#Cc3cncnc3)cc2)CC1 ZINC000012471254 519608535 /nfs/dbraw/zinc/60/85/35/519608535.db2.gz UPNLKNLKRSDWBL-UHFFFAOYSA-N 1 0 442.567 3.895 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccn2)cc1 ZINC000013549317 520327590 /nfs/dbraw/zinc/32/75/90/520327590.db2.gz WHSOSOLOWVGLAM-QFIPXVFZSA-N 1 0 437.540 3.791 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccco1 ZINC000020290425 520601827 /nfs/dbraw/zinc/60/18/27/520601827.db2.gz XSGYZAHRSIXGKM-AOMKIAJQSA-N 1 0 438.524 3.913 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013552637 521238379 /nfs/dbraw/zinc/23/83/79/521238379.db2.gz RJSPWXSLUXAYIO-JOCHJYFZSA-N 1 0 438.524 3.624 50 30 IHEARO O=C(C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000012429087 527671239 /nfs/dbraw/zinc/67/12/39/527671239.db2.gz WOPLFAPVKRXJGJ-LJQANCHMSA-N 1 0 449.334 3.544 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F ZINC000013536930 556513348 /nfs/dbraw/zinc/51/33/48/556513348.db2.gz JZXOREWWYVOBSY-HXUWFJFHSA-N 1 0 441.459 3.654 50 30 IHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000019582776 556820451 /nfs/dbraw/zinc/82/04/51/556820451.db2.gz WNRNPVGDUOWQFN-GOSISDBHSA-N 1 0 429.314 3.589 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(OC)cc1 ZINC000020149642 556990856 /nfs/dbraw/zinc/99/08/56/556990856.db2.gz MFOJQPGEOSBSJJ-LJQANCHMSA-N 1 0 443.569 3.689 50 30 IHEARO Cc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000020149911 556990880 /nfs/dbraw/zinc/99/08/80/556990880.db2.gz GXYLUWPAEGGKSI-JOCHJYFZSA-N 1 0 448.523 3.612 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(OC)c1OC ZINC000020191591 556996285 /nfs/dbraw/zinc/99/62/85/556996285.db2.gz XUJSFGLFUVOCPZ-LJQANCHMSA-N 1 0 444.553 3.685 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccco1 ZINC000020219806 556999971 /nfs/dbraw/zinc/99/99/71/556999971.db2.gz WYGZNPMFZPSQDX-OAQYLSRUSA-N 1 0 436.512 3.546 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)cc1Cl ZINC000020233981 557002043 /nfs/dbraw/zinc/00/20/43/557002043.db2.gz SCCXDBWYHDCKKD-GOSISDBHSA-N 1 0 434.945 3.940 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccnc1 ZINC000020330198 557008365 /nfs/dbraw/zinc/00/83/65/557008365.db2.gz GJFACDHDAATRFU-HXOBKFHXSA-N 1 0 449.551 3.715 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)o1 ZINC000020358352 557011669 /nfs/dbraw/zinc/01/16/69/557011669.db2.gz YSXKIBOBRNAHIU-ZHRRBRCNSA-N 1 0 438.524 3.832 50 30 IHEARO CCOc1ccc(C(=O)ONC(=N)c2ccc(C[NH+]3CCCCC3)cc2)cc1OCC ZINC000004784787 557118957 /nfs/dbraw/zinc/11/89/57/557118957.db2.gz FCPBKHHPDNMJMW-UHFFFAOYSA-N 1 0 425.529 3.947 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000102880152 557407624 /nfs/dbraw/zinc/40/76/24/557407624.db2.gz WDJJCUZZBHDBHV-YDJIHCHBSA-N 1 0 446.906 3.861 50 30 IHEARO CC[NH+](CC)CCNC(=O)c1ccc(NC=CC(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000044843664 557539547 /nfs/dbraw/zinc/53/95/47/557539547.db2.gz CGWDWKJTJBMTKB-BUHFOSPRSA-N 1 0 425.529 3.584 50 30 IHEARO Cc1ccccc1N1CCN([C@@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)CC1 ZINC000020385559 568855922 /nfs/dbraw/zinc/85/59/22/568855922.db2.gz HAYCHBOPPMOQNU-AREMUKBSSA-N 1 0 431.624 3.904 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC)cc1 ZINC000006785054 568985793 /nfs/dbraw/zinc/98/57/93/568985793.db2.gz VXFFXTHXPDTJKO-JBCNATCCSA-N 1 0 426.513 3.750 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020079826 569294926 /nfs/dbraw/zinc/29/49/26/569294926.db2.gz HAFLCGHUUWUGEI-NRFANRHFSA-N 1 0 437.496 3.823 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020079829 569294962 /nfs/dbraw/zinc/29/49/62/569294962.db2.gz HAFLCGHUUWUGEI-OAQYLSRUSA-N 1 0 437.496 3.823 50 30 IHEARO N#Cc1c(N)n[nH]c1CCC[NH2+][C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000013139433 569311532 /nfs/dbraw/zinc/31/15/32/569311532.db2.gz DIUYRPCYIVVQNM-IBGZPJMESA-N 1 0 442.445 3.785 50 30 IHEARO O[C@H](CON=C1c2ccccc2-c2ccccc21)C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000019891811 569331763 /nfs/dbraw/zinc/33/17/63/569331763.db2.gz BBNPWWIZHQZVIY-QFIPXVFZSA-N 1 0 427.548 3.615 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccn2)cc1 ZINC000020232926 569357147 /nfs/dbraw/zinc/35/71/47/569357147.db2.gz XUWJDGMCEFNSLE-QFIPXVFZSA-N 1 0 435.524 3.567 50 30 IHEARO COc1ccccc1[C@H]1C(C(=O)c2cc(C)c(C)cc2O)=C(O)C(=O)N1CCC[NH+](C)C ZINC000020309994 569359877 /nfs/dbraw/zinc/35/98/77/569359877.db2.gz UCAPSZZYEOFNQK-QFIPXVFZSA-N 1 0 438.524 3.548 50 30 IHEARO COc1cc(OC)cc(C(=O)N2CCC[C@@]3(C2)Nc2cccnc2[NH+]=C3NC2CCCC2)c1 ZINC000096309790 569392390 /nfs/dbraw/zinc/39/23/90/569392390.db2.gz SPEPDFHNEUSSJC-VWLOTQADSA-N 1 0 449.555 3.952 50 30 biogenic IHEARO COc1ccccc1CCC(=O)N1CC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096310024 569392568 /nfs/dbraw/zinc/39/25/68/569392568.db2.gz RKQUWLUUZMQFCD-VWLOTQADSA-N 1 0 433.556 3.873 50 30 biogenic IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000009066619 569499951 /nfs/dbraw/zinc/49/99/51/569499951.db2.gz IVJKWALRQLQUNR-HOGKFDNTSA-N 1 0 440.515 3.906 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(F)cc2)cc1 ZINC000009178284 569509761 /nfs/dbraw/zinc/50/97/61/569509761.db2.gz UONCUVPUNTYCAH-MOBKVPTQSA-N 1 0 440.515 3.988 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009301997 569520773 /nfs/dbraw/zinc/52/07/73/569520773.db2.gz OGMUNBJEDVXXIL-LFVOPCPISA-N 1 0 443.887 3.622 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009374872 569527174 /nfs/dbraw/zinc/52/71/74/569527174.db2.gz LJIRYUFNSCCBSG-JBCNATCCSA-N 1 0 437.496 3.667 50 30 IHEARO C#CCOC[C@@H](O)C[N@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2C)=NO1 ZINC000036145931 518301996 /nfs/dbraw/zinc/30/19/96/518301996.db2.gz XRJBRVYGYMNUSF-FCHUYYIVSA-N 1 0 426.944 3.654 50 30 IHEARO C=CCOc1c(Br)cc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1OCC ZINC000012520456 519003357 /nfs/dbraw/zinc/00/33/57/519003357.db2.gz NAABBTLYBACISY-SFHVURJKSA-N 1 0 442.317 3.859 50 30 IHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)N[C@@H](C)c1ccc(F)cc1F ZINC000032777113 519176219 /nfs/dbraw/zinc/17/62/19/519176219.db2.gz FXAUPCBMHMNXRS-INIZCTEOSA-N 1 0 449.571 3.740 50 30 IHEARO CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CC[NH+](Cc3cccnc3)CC2)C1=O ZINC000012157075 519339472 /nfs/dbraw/zinc/33/94/72/519339472.db2.gz WDRCUYRHGFEGEU-MHZLTWQESA-N 1 0 444.579 3.630 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccnc2)cc1 ZINC000009009351 520328743 /nfs/dbraw/zinc/32/87/43/520328743.db2.gz IGUUVHQFGVZYHX-QFIPXVFZSA-N 1 0 437.540 3.791 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccccc1 ZINC000009339636 520597148 /nfs/dbraw/zinc/59/71/48/520597148.db2.gz HRWSNJWMNKPYHS-BUANBSPESA-N 1 0 446.551 3.796 50 30 IHEARO N#Cc1c(NC(=O)CCN2CC[NH+](CCOc3ccccc3)CC2)sc2c1CCCC2 ZINC000022911949 526528220 /nfs/dbraw/zinc/52/82/20/526528220.db2.gz MJNVMOKXXQVPOL-UHFFFAOYSA-N 1 0 438.597 3.524 50 30 IHEARO O=C(C[n+]1c2cc(C(F)(F)F)ccc2n2c1CCCCC2)NCc1ccc2c(c1)OCO2 ZINC000003265775 527194554 /nfs/dbraw/zinc/19/45/54/527194554.db2.gz GUVKUJFDYMMUGN-UHFFFAOYSA-O 1 0 446.449 3.719 50 30 IHEARO NC1=C(c2nc(-c3cccc(C(F)(F)F)c3)cs2)C(=O)CN1CC[NH+]1CCCCC1 ZINC000034770054 555892610 /nfs/dbraw/zinc/89/26/10/555892610.db2.gz RNBIBLPHQGPMCV-UHFFFAOYSA-N 1 0 436.503 3.827 50 30 IHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c1 ZINC000008742402 556207330 /nfs/dbraw/zinc/20/73/30/556207330.db2.gz KMJZLEQSAAIUOI-WOOAAIBNSA-N 1 0 449.334 3.985 50 30 IHEARO NC(=[NH2+])NN=Cc1cc(Br)cc(Br)c1OCc1ccccc1 ZINC000033362284 556563124 /nfs/dbraw/zinc/56/31/24/556563124.db2.gz QUKJXNIORWLQAD-DNTJNYDQSA-N 1 0 426.112 3.608 50 30 IHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000016700329 556629821 /nfs/dbraw/zinc/62/98/21/556629821.db2.gz IYKKERYJQCBCJR-JOCHJYFZSA-N 1 0 438.524 3.542 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000016735313 556633060 /nfs/dbraw/zinc/63/30/60/556633060.db2.gz IGQARBOPUAKMMR-QFIPXVFZSA-N 1 0 439.556 3.964 50 30 IHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000061997611 556763771 /nfs/dbraw/zinc/76/37/71/556763771.db2.gz GLPQCIJXHCDCDM-IRXCLELFSA-N 1 0 445.003 3.989 50 30 biogenic IHEARO Cc1ccc(C)c(N2CC[NH+](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 556763793 /nfs/dbraw/zinc/76/37/93/556763793.db2.gz KYEMKRFJBAWDNL-CYFUSJKDSA-N 1 0 438.612 3.952 50 30 biogenic IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Br)c1 ZINC000019882989 556937663 /nfs/dbraw/zinc/93/76/63/556937663.db2.gz OUFWXDLUYBJUHY-KRWDZBQOSA-N 1 0 433.302 3.572 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1 ZINC000019883346 556937679 /nfs/dbraw/zinc/93/76/79/556937679.db2.gz VFJWBLXFBPUNHX-IBGZPJMESA-N 1 0 443.341 3.979 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)cc1 ZINC000019957919 556954858 /nfs/dbraw/zinc/95/48/58/556954858.db2.gz NNZNKLQOUPJGSO-NRFANRHFSA-N 1 0 426.488 3.753 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccs1 ZINC000019972605 556956515 /nfs/dbraw/zinc/95/65/15/556956515.db2.gz SFCKSZJGULZOQB-FQEVSTJZSA-N 1 0 428.554 3.985 50 30 IHEARO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CC[NH+](C)C ZINC000019972584 556956526 /nfs/dbraw/zinc/95/65/26/556956526.db2.gz UUTXOXFQPHISMX-QFIPXVFZSA-N 1 0 438.524 3.542 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020135316 556988260 /nfs/dbraw/zinc/98/82/60/556988260.db2.gz IMQXPGMEZDAIMR-HXUWFJFHSA-N 1 0 441.459 3.654 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(OC)c1OC ZINC000020191587 556996306 /nfs/dbraw/zinc/99/63/06/556996306.db2.gz XUJSFGLFUVOCPZ-IBGZPJMESA-N 1 0 444.553 3.685 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000020229832 557001784 /nfs/dbraw/zinc/00/17/84/557001784.db2.gz GYLWEILDFIHPAX-JOCHJYFZSA-N 1 0 438.499 3.921 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccs1 ZINC000024334269 557144166 /nfs/dbraw/zinc/14/41/66/557144166.db2.gz VQHGKSUXXBYJLE-BTYIYWSLSA-N 1 0 440.565 3.992 50 30 IHEARO CCOc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000018207687 557251928 /nfs/dbraw/zinc/25/19/28/557251928.db2.gz PPGWNFIFTBHLOK-JOCHJYFZSA-N 1 0 438.524 3.548 50 30 IHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)cc1 ZINC000102170227 557313885 /nfs/dbraw/zinc/31/38/85/557313885.db2.gz ZIUOEHODTLSIQT-YDJIHCHBSA-N 1 0 428.554 3.766 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102496747 557336614 /nfs/dbraw/zinc/33/66/14/557336614.db2.gz BBCVHOHYYAQPGL-HOGKFDNTSA-N 1 0 440.515 3.988 50 30 IHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102530048 557341594 /nfs/dbraw/zinc/34/15/94/557341594.db2.gz GYNGMBPKSLONPG-MRJHHRETSA-N 1 0 426.488 3.598 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)cc1 ZINC000102512210 557350010 /nfs/dbraw/zinc/35/00/10/557350010.db2.gz MTWOGADZCWVQEU-NHFXJNLRSA-N 1 0 428.554 3.910 50 30 IHEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccc3F)ccc2O1 ZINC000102735341 557372931 /nfs/dbraw/zinc/37/29/31/557372931.db2.gz MHEYQQHXVLVCBM-IUOUCKIRSA-N 1 0 438.499 3.523 50 30 IHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020229375 563024079 /nfs/dbraw/zinc/02/40/79/563024079.db2.gz WXAYQCSTUGVPQD-NRFANRHFSA-N 1 0 426.488 3.754 50 30 IHEARO C=CCOC[C@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104983906 568623095 /nfs/dbraw/zinc/62/30/95/568623095.db2.gz NEMTYWWOLSADLA-FYYLOGMGSA-N 1 0 444.959 3.907 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102437305 568884942 /nfs/dbraw/zinc/88/49/42/568884942.db2.gz JRGKTUKHXNSBGM-NHFXJNLRSA-N 1 0 428.916 3.722 50 30 IHEARO CCCC[C@H]1C[C@@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O ZINC000002308886 569272080 /nfs/dbraw/zinc/27/20/80/569272080.db2.gz FKJYQVALTNFPEO-ZBEGNZNMSA-N 1 0 434.148 3.580 50 30 IHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020024798 569332488 /nfs/dbraw/zinc/33/24/88/569332488.db2.gz IUEUZUJGZDDVPK-HXUWFJFHSA-N 1 0 428.916 3.879 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000020263046 569358435 /nfs/dbraw/zinc/35/84/35/569358435.db2.gz QKQPACQKTLFMJM-LJQANCHMSA-N 1 0 432.879 3.628 50 30 IHEARO COc1ccc(C(=O)N2CC[C@]3(C2)Nc2cccnc2[NH+]=C3NCc2ccccc2)cc1F ZINC000096309965 569392410 /nfs/dbraw/zinc/39/24/10/569392410.db2.gz JPYODCOQIFZNGK-RUZDIDTESA-N 1 0 445.498 3.950 50 30 biogenic IHEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5cccc(Cl)c5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000059409722 569461237 /nfs/dbraw/zinc/46/12/37/569461237.db2.gz BRCHEZMOJIXZIY-XHWGUPKXSA-N 1 0 445.003 3.987 50 30 biogenic IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000008899971 569484082 /nfs/dbraw/zinc/48/40/82/569484082.db2.gz FZHKNSUJQPREKO-FQEVSTJZSA-N 1 0 428.916 3.797 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000008903974 569484573 /nfs/dbraw/zinc/48/45/73/569484573.db2.gz SKHZJMQFMOGATC-YDJIHCHBSA-N 1 0 428.554 3.910 50 30 IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccccc3F)oc21 ZINC000009007903 569496193 /nfs/dbraw/zinc/49/61/93/569496193.db2.gz COAJQVNHLVSTGK-YDJIHCHBSA-N 1 0 438.455 3.564 50 30 IHEARO C=C[C@@](C)(O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1 ZINC000245328876 569504110 /nfs/dbraw/zinc/50/41/10/569504110.db2.gz QLQLDVPQXKMHLO-RCZVLFRGSA-N 1 0 440.609 3.902 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009240607 569514616 /nfs/dbraw/zinc/51/46/16/569514616.db2.gz GENYEMWBSDIURA-JOCHJYFZSA-N 1 0 438.524 3.624 50 30 IHEARO C=C(C)C[N@@H+](CC)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1cc(C)nn1C ZINC000012726781 518600029 /nfs/dbraw/zinc/60/00/29/518600029.db2.gz OSGGADYNJUCFFC-UHFFFAOYSA-N 1 0 441.557 3.775 50 30 IHEARO C=CCOc1ccccc1C[N@@H+]1CCC[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1 ZINC000012716621 519069476 /nfs/dbraw/zinc/06/94/76/519069476.db2.gz QAEXFZTWDIQVNH-QHCPKHFHSA-N 1 0 448.611 3.987 50 30 IHEARO CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000057061435 519750610 /nfs/dbraw/zinc/75/06/10/519750610.db2.gz YETMNQIAQNCMMF-HXUWFJFHSA-N 1 0 429.524 3.511 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccncc2)cc1 ZINC000013127389 520328194 /nfs/dbraw/zinc/32/81/94/520328194.db2.gz HFXNAMNJSRNZML-QFIPXVFZSA-N 1 0 437.540 3.791 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccncc1 ZINC000009008022 520598144 /nfs/dbraw/zinc/59/81/44/520598144.db2.gz ZFCOBYOVLGPZFJ-HOGKFDNTSA-N 1 0 433.508 3.981 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000102537748 523372813 /nfs/dbraw/zinc/37/28/13/523372813.db2.gz BPUNXADZRYOOPS-NHFXJNLRSA-N 1 0 428.916 3.640 50 30 IHEARO COc1ccc2[nH]cc(CC[NH2+]C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)c2c1 ZINC000012659733 525494999 /nfs/dbraw/zinc/49/49/99/525494999.db2.gz IIQOLWFLRVBOEA-SVRUMEOESA-N 1 0 438.568 3.836 50 30 biogenic IHEARO Cc1c(C)n(CCC[NH+](C)C)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 ZINC000009409561 525683445 /nfs/dbraw/zinc/68/34/45/525683445.db2.gz CMNWABDAIRKMAC-BRJLIKDPSA-N 1 0 439.951 3.852 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)cc1Cl ZINC000009008868 556412822 /nfs/dbraw/zinc/41/28/22/556412822.db2.gz BFCOKWLEGUNOTN-FQEVSTJZSA-N 1 0 443.931 3.664 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccncc1 ZINC000013127469 556476063 /nfs/dbraw/zinc/47/60/63/556476063.db2.gz VKGYGXXIPRKYHV-GAJHUEQPSA-N 1 0 449.551 3.715 50 30 aggregator IHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000018212367 556687095 /nfs/dbraw/zinc/68/70/95/556687095.db2.gz PMXNHVPABBTPKI-JOCHJYFZSA-N 1 0 438.524 3.624 50 30 IHEARO C[C@@H]1CC[C@H]2[C@@H](C[NH+]3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000061997588 556763789 /nfs/dbraw/zinc/76/37/89/556763789.db2.gz ONGHYEJNIVIJGS-CMKLKCLWSA-N 1 0 445.003 3.987 50 30 biogenic IHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000019582773 556820344 /nfs/dbraw/zinc/82/03/44/556820344.db2.gz WNRNPVGDUOWQFN-SFHVURJKSA-N 1 0 429.314 3.589 50 30 IHEARO COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000019925819 556945064 /nfs/dbraw/zinc/94/50/64/556945064.db2.gz FPTRPZKTUZKPCF-HXUWFJFHSA-N 1 0 428.916 3.879 50 30 IHEARO COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020150054 556991105 /nfs/dbraw/zinc/99/11/05/556991105.db2.gz LALHJRMKPVFVFG-QFIPXVFZSA-N 1 0 434.492 3.971 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020171011 556994768 /nfs/dbraw/zinc/99/47/68/556994768.db2.gz RKHARMVRSITIHB-FQEVSTJZSA-N 1 0 444.553 3.685 50 30 IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(C)o3)oc21 ZINC000020219424 556999632 /nfs/dbraw/zinc/99/96/32/556999632.db2.gz ORRKWIBDBGZGEL-HXUWFJFHSA-N 1 0 438.480 3.873 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccs1 ZINC000024334291 557144196 /nfs/dbraw/zinc/14/41/96/557144196.db2.gz VQHGKSUXXBYJLE-QVKFZJNVSA-N 1 0 440.565 3.992 50 30 IHEARO C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000101314084 557272585 /nfs/dbraw/zinc/27/25/85/557272585.db2.gz RGNSXLUGIWGTIC-NHFXJNLRSA-N 1 0 426.538 3.686 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)cc1 ZINC000102735213 557372978 /nfs/dbraw/zinc/37/29/78/557372978.db2.gz IMQBSICSUQQALS-YDJIHCHBSA-N 1 0 428.554 3.909 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C)o1 ZINC000102858495 557399468 /nfs/dbraw/zinc/39/94/68/557399468.db2.gz XTFIUYKSBFVWHI-MRJHHRETSA-N 1 0 426.513 3.750 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccnc2)cc1 ZINC000102889264 557405298 /nfs/dbraw/zinc/40/52/98/557405298.db2.gz UTIAUMADGTXELR-HOGKFDNTSA-N 1 0 437.540 3.634 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)cc1Cl ZINC000102930188 557414006 /nfs/dbraw/zinc/41/40/06/557414006.db2.gz MOIGSVDYISBLSX-YDJIHCHBSA-N 1 0 428.916 3.722 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccco1 ZINC000005799475 557848777 /nfs/dbraw/zinc/84/87/77/557848777.db2.gz QCKKSCFLERTINX-MRJHHRETSA-N 1 0 426.513 3.830 50 30 IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccc(F)cc3)oc21 ZINC000020219190 563024068 /nfs/dbraw/zinc/02/40/68/563024068.db2.gz ABHQJHWKWJKOMZ-FQEVSTJZSA-N 1 0 438.455 3.720 50 30 IHEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000006025327 568740285 /nfs/dbraw/zinc/74/02/85/568740285.db2.gz JRJPIWGWCWADFL-JBCNATCCSA-N 1 0 426.513 3.749 50 30 IHEARO COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)cc1OC ZINC000014978194 568827667 /nfs/dbraw/zinc/82/76/67/568827667.db2.gz DQGXLLTZTFDVFH-SFHVURJKSA-N 1 0 427.566 3.983 50 30 IHEARO C=CCOC[C@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C1CCCCC1 ZINC000169679150 568990804 /nfs/dbraw/zinc/99/08/04/568990804.db2.gz GBHOICHOTZDMIM-SJLPKXTDSA-N 1 0 445.629 3.808 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020171266 569354415 /nfs/dbraw/zinc/35/44/15/569354415.db2.gz DWUOPYLISZIGOV-SFHVURJKSA-N 1 0 429.498 3.576 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1 ZINC000020190495 569355601 /nfs/dbraw/zinc/35/56/01/569355601.db2.gz ZTTGNZAJUCXOHO-OAQYLSRUSA-N 1 0 426.488 3.754 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020290757 569359408 /nfs/dbraw/zinc/35/94/08/569359408.db2.gz MSCOYWXOQYBMAO-QFIPXVFZSA-N 1 0 438.524 3.624 50 30 IHEARO CCCCc1nc(N2CCN(CC[NH+]3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000095478876 569373633 /nfs/dbraw/zinc/37/36/33/569373633.db2.gz VDLLAGXIHUCHTN-UHFFFAOYSA-N 1 0 439.648 3.755 50 30 IHEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]C1CCN(Cc2ccccc2)CC1 ZINC000008790390 569476076 /nfs/dbraw/zinc/47/60/76/569476076.db2.gz JVWNUKZYBNZUFV-KUGSLXLQSA-N 1 0 438.612 3.768 50 30 biogenic IHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCC(O)(Cc2ccccc2)CC1 ZINC000008791277 569476144 /nfs/dbraw/zinc/47/61/44/569476144.db2.gz OUNZEIYMOPNVQS-KWRKOXDUSA-N 1 0 439.596 3.583 50 30 biogenic IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccncc1 ZINC000008836155 569478041 /nfs/dbraw/zinc/47/80/41/569478041.db2.gz FZFWLLJJBXJRHM-MRJHHRETSA-N 1 0 449.507 3.600 50 30 IHEARO COc1ccc2c(c1)[nH]c1c2ncn(/N=C/c2ccc(OC)c(C[NH+]3CCCCC3)c2)c1=O ZINC000009185449 569510112 /nfs/dbraw/zinc/51/01/12/569510112.db2.gz NZOGZBNDRJFYEQ-MZJWZYIUSA-N 1 0 445.523 3.763 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009373922 569527145 /nfs/dbraw/zinc/52/71/45/569527145.db2.gz XJNMFTYTZCZDHK-JOCHJYFZSA-N 1 0 438.524 3.709 50 30 IHEARO C=C(C)CN1C(=O)N[C@](CC)(C2CC[NH+](Cc3ccc(OC)c(C)c3OC)CC2)C1=O ZINC000012212858 518604207 /nfs/dbraw/zinc/60/42/07/518604207.db2.gz ZVBMALRDIOHETQ-XMMPIXPASA-N 1 0 429.561 3.501 50 30 IHEARO CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009271368 520470190 /nfs/dbraw/zinc/47/01/90/520470190.db2.gz PYJCVYSHVCTMHH-NHFXJNLRSA-N 1 0 428.554 3.910 50 30 IHEARO CCCC[C@@H]1CC(=O)O[C@]1(C)C(=O)C[n+]1cc(Br)cc(Br)c1 ZINC000001867921 521105884 /nfs/dbraw/zinc/10/58/84/521105884.db2.gz OEVAQCVDGBUIEX-BZNIZROVSA-N 1 0 434.148 3.580 50 30 IHEARO CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCC[N@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000012592472 521355403 /nfs/dbraw/zinc/35/54/03/521355403.db2.gz OEZZOSIZMKITRX-MHZLTWQESA-N 1 0 435.564 3.817 50 30 IHEARO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CC[NH+](C)C ZINC000013427471 521579553 /nfs/dbraw/zinc/57/95/53/521579553.db2.gz JHGVTSHDOHGHOF-JOCHJYFZSA-N 1 0 438.524 3.542 50 30 IHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccncc1 ZINC000013569861 525368775 /nfs/dbraw/zinc/36/87/75/525368775.db2.gz ZQQQAMOKGLXOSW-JOCHJYFZSA-N 1 0 437.540 3.565 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000009353935 556284713 /nfs/dbraw/zinc/28/47/13/556284713.db2.gz HPXLDYBHAYZUEL-NRFANRHFSA-N 1 0 426.488 3.754 50 30 IHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1ccccc1SC ZINC000032777026 556327607 /nfs/dbraw/zinc/32/76/07/556327607.db2.gz OPYIWQUZUPMJJD-UHFFFAOYSA-N 1 0 431.631 3.945 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3cccc(OCC)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000016733787 556632479 /nfs/dbraw/zinc/63/24/79/556632479.db2.gz PDVZHJLKCIPEOB-QFIPXVFZSA-N 1 0 438.524 3.624 50 30 IHEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(Cl)c5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000061992875 556767118 /nfs/dbraw/zinc/76/71/18/556767118.db2.gz BRCHEZMOJIXZIY-YZASHPNZSA-N 1 0 445.003 3.987 50 30 biogenic IHEARO CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CC[NH+](C)C ZINC000019972585 556956369 /nfs/dbraw/zinc/95/63/69/556956369.db2.gz UUTXOXFQPHISMX-JOCHJYFZSA-N 1 0 438.524 3.542 50 30 IHEARO COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020057762 556975313 /nfs/dbraw/zinc/97/53/13/556975313.db2.gz CVAOQPDBAPIYHI-QFIPXVFZSA-N 1 0 438.524 3.622 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020135429 556988064 /nfs/dbraw/zinc/98/80/64/556988064.db2.gz GKBUQOFFTZZFDT-FQEVSTJZSA-N 1 0 441.484 3.806 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020150109 556991155 /nfs/dbraw/zinc/99/11/55/556991155.db2.gz JWGPVQDPIXWYOE-NRFANRHFSA-N 1 0 449.463 3.871 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000020171012 556994881 /nfs/dbraw/zinc/99/48/81/556994881.db2.gz RKHARMVRSITIHB-HXUWFJFHSA-N 1 0 444.553 3.685 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020280647 557005338 /nfs/dbraw/zinc/00/53/38/557005338.db2.gz GHCTXPARFUKTDZ-FQEVSTJZSA-N 1 0 444.553 3.685 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccs1 ZINC000102486318 557331178 /nfs/dbraw/zinc/33/11/78/557331178.db2.gz HDHWNZYEMFUKRC-YDJIHCHBSA-N 1 0 428.554 3.829 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000102496737 557336748 /nfs/dbraw/zinc/33/67/48/557336748.db2.gz BBCVHOHYYAQPGL-MOBKVPTQSA-N 1 0 440.515 3.988 50 30 IHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102530041 557341500 /nfs/dbraw/zinc/34/15/00/557341500.db2.gz GYNGMBPKSLONPG-JBCNATCCSA-N 1 0 426.488 3.598 50 30 IHEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102532112 557343397 /nfs/dbraw/zinc/34/33/97/557343397.db2.gz OCQOMNWYJMMNQV-AYWGPLOBSA-N 1 0 436.552 3.939 50 30 IHEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102651420 557361646 /nfs/dbraw/zinc/36/16/46/557361646.db2.gz LHDNKMRQLHZVIW-FEETXENISA-N 1 0 440.927 3.647 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccccn2)cc1 ZINC000102729965 557370900 /nfs/dbraw/zinc/37/09/00/557370900.db2.gz IGBCIVNQILLAEF-MOBKVPTQSA-N 1 0 437.540 3.634 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccco1 ZINC000102872855 557395875 /nfs/dbraw/zinc/39/58/75/557395875.db2.gz RNDNMHNJASXELT-MFNABZLCSA-N 1 0 438.524 3.757 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1 ZINC000102884416 557409072 /nfs/dbraw/zinc/40/90/72/557409072.db2.gz VHZJDWSEQBCAFZ-MOBKVPTQSA-N 1 0 446.507 3.579 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000017145963 563021482 /nfs/dbraw/zinc/02/14/82/563021482.db2.gz VWIXGHRUCAKUCY-FQEVSTJZSA-N 1 0 428.916 3.797 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cc(OC)ccc1OC ZINC000020264644 563024228 /nfs/dbraw/zinc/02/42/28/563024228.db2.gz MJIIXAKEWBUJOH-NRFANRHFSA-N 1 0 442.512 3.607 50 30 IHEARO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2 ZINC000058967082 568759470 /nfs/dbraw/zinc/75/94/70/568759470.db2.gz GHCUGXJOQQTPND-UHFFFAOYSA-N 1 0 427.932 3.506 50 30 IHEARO CN1C[C@H](c2ccc(C#N)cc2)[C@@]2(COc3ccccc3C2=O)[C@@]12c1ccccc1NC2=O ZINC000169309170 568931738 /nfs/dbraw/zinc/93/17/38/568931738.db2.gz UUCOFJBOCYGMSM-ZFWHIUCFSA-N 1 0 435.483 3.697 50 30 IHEARO Cc1ccc(N2CC[NH+](C[C@@H](O)CON=C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019891780 569331758 /nfs/dbraw/zinc/33/17/58/569331758.db2.gz YRYNPSIHZNAKSU-JOCHJYFZSA-N 1 0 427.548 3.928 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000020219581 569356829 /nfs/dbraw/zinc/35/68/29/569356829.db2.gz CXOGSCLSEFVAMI-GOSISDBHSA-N 1 0 434.323 3.918 50 30 IHEARO Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Cl)c2)cc1C ZINC000020309909 569359780 /nfs/dbraw/zinc/35/97/80/569359780.db2.gz UQRAUJLYXCCLGK-FQEVSTJZSA-N 1 0 428.916 3.802 50 30 IHEARO Cc1ccc(C)c(N2CC[NH+](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 569461283 /nfs/dbraw/zinc/46/12/83/569461283.db2.gz KYEMKRFJBAWDNL-HRQVHPQPSA-N 1 0 438.612 3.952 50 30 biogenic IHEARO COc1ccc2[nH]cc(CC[NH2+]C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)c2c1 ZINC000008762889 569474358 /nfs/dbraw/zinc/47/43/58/569474358.db2.gz IIQOLWFLRVBOEA-WNWLVXNKSA-N 1 0 438.568 3.836 50 30 biogenic IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)cc1Cl ZINC000008980947 569494382 /nfs/dbraw/zinc/49/43/82/569494382.db2.gz LCEBJBKPNRWBFO-SELCWUDQSA-N 1 0 434.945 3.784 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F ZINC000009043498 569497831 /nfs/dbraw/zinc/49/78/31/569497831.db2.gz BIANPVWEHVNSMD-HOGKFDNTSA-N 1 0 440.515 3.988 50 30 IHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)s1 ZINC000009235127 569514059 /nfs/dbraw/zinc/51/40/59/569514059.db2.gz GOORAHGFQGZAOI-KRWDZBQOSA-N 1 0 433.961 3.943 50 30 IHEARO N#Cc1c2c(sc1NC(=O)CC[NH+]1CCC(C(=O)N3CCCCCC3)CC1)CCCC2 ZINC000009414170 569531930 /nfs/dbraw/zinc/53/19/30/569531930.db2.gz AQFVPROOVNIJAF-UHFFFAOYSA-N 1 0 442.629 3.942 50 30 IHEARO CC[NH+]1CCN(c2ccc(/N=C/c3cc(I)ccc3O)cc2)CC1 ZINC000009934838 569573721 /nfs/dbraw/zinc/57/37/21/569573721.db2.gz HHHSUPLNYJAIAQ-KGENOOAVSA-N 1 0 435.309 3.889 50 30 IHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)noc1N1CCSCC1 ZINC000036249959 518983907 /nfs/dbraw/zinc/98/39/07/518983907.db2.gz GGPZXTKXZKRLKY-FQEVSTJZSA-N 1 0 431.602 3.670 50 30 IHEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCCC1)C2 ZINC000014754851 519289718 /nfs/dbraw/zinc/28/97/18/519289718.db2.gz HDWCKVGRSGNOAQ-JOCHJYFZSA-N 1 0 448.611 3.500 50 30 IHEARO COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(C#CC(C)(C)O)cc3)[N@@H+]3CCC[C@@]23C1=O ZINC000012593021 524455432 /nfs/dbraw/zinc/45/54/32/524455432.db2.gz KEYUFVMRNRLEOM-QONNDPFASA-N 1 0 444.575 3.756 50 30 IHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000020149955 525782490 /nfs/dbraw/zinc/78/24/90/525782490.db2.gz MMHMUQNCWURWRA-HXUWFJFHSA-N 1 0 428.916 3.879 50 30 IHEARO NC1=C(c2nc(-c3ccc(C(F)(F)F)cc3)cs2)C(=O)CN1CC[NH+]1CCCCC1 ZINC000034769869 555892212 /nfs/dbraw/zinc/89/22/12/555892212.db2.gz ZHMJYHKMXPDLLZ-UHFFFAOYSA-N 1 0 436.503 3.827 50 30 IHEARO COc1ccc(C(=[NH2+])NOC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1 ZINC000006212343 556080665 /nfs/dbraw/zinc/08/06/65/556080665.db2.gz RGAVWMHISPUQCN-UHFFFAOYSA-N 1 0 435.318 3.998 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)o2)cc1Cl ZINC000008817324 556217990 /nfs/dbraw/zinc/21/79/90/556217990.db2.gz MLZBFGCGYPBIKP-LJQANCHMSA-N 1 0 432.904 3.780 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2OC)cc1C ZINC000008996987 556239980 /nfs/dbraw/zinc/23/99/80/556239980.db2.gz CJIAFTXHPSBZPH-JOCHJYFZSA-N 1 0 438.524 3.542 50 30 IHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)N[C@H](C)c1ccc(F)cc1F ZINC000032777111 556327906 /nfs/dbraw/zinc/32/79/06/556327906.db2.gz FXAUPCBMHMNXRS-MRXNPFEDSA-N 1 0 449.571 3.740 50 30 IHEARO N#Cc1cc([N+](=O)[O-])cnc1NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000032830049 556416749 /nfs/dbraw/zinc/41/67/49/556416749.db2.gz WLTFJXHVIZKTLM-UHFFFAOYSA-N 1 0 434.422 3.504 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F ZINC000019794650 556915881 /nfs/dbraw/zinc/91/58/81/556915881.db2.gz JZXOREWWYVOBSY-FQEVSTJZSA-N 1 0 441.459 3.654 50 30 IHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000019883565 556938002 /nfs/dbraw/zinc/93/80/02/556938002.db2.gz CFEDRUSYLITBQO-JOCHJYFZSA-N 1 0 438.524 3.542 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000019885222 556938338 /nfs/dbraw/zinc/93/83/38/556938338.db2.gz JGHSXSZZNWEJDF-QFIPXVFZSA-N 1 0 438.499 3.839 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000019928627 556946324 /nfs/dbraw/zinc/94/63/24/556946324.db2.gz AFFXAPGOIWINFB-JOCHJYFZSA-N 1 0 438.524 3.542 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 ZINC000019948998 556954482 /nfs/dbraw/zinc/95/44/82/556954482.db2.gz QGBFRYXCKFYGNE-IBGZPJMESA-N 1 0 443.341 3.979 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@@H]1c1ccncc1 ZINC000020309973 557007191 /nfs/dbraw/zinc/00/71/91/557007191.db2.gz OCPRRIXBDBTTBO-QFIPXVFZSA-N 1 0 437.540 3.714 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccnc2)cc1 ZINC000020391804 557012670 /nfs/dbraw/zinc/01/26/70/557012670.db2.gz LAYCMJXVRDRWTB-JOCHJYFZSA-N 1 0 435.524 3.567 50 30 IHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000101313308 557272237 /nfs/dbraw/zinc/27/22/37/557272237.db2.gz NKYWJRVVLLUPOK-ZHHPLPSFSA-N 1 0 434.536 3.933 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)cc1 ZINC000102517959 557351016 /nfs/dbraw/zinc/35/10/16/557351016.db2.gz WFUZIACCNGJXOT-HOGKFDNTSA-N 1 0 440.515 3.988 50 30 IHEARO COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102522726 557352894 /nfs/dbraw/zinc/35/28/94/557352894.db2.gz PMWPZOIJYDMNCG-MOBKVPTQSA-N 1 0 434.492 3.815 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102896017 557406440 /nfs/dbraw/zinc/40/64/40/557406440.db2.gz XUMUOHQRHSKIIH-HOGKFDNTSA-N 1 0 438.524 3.554 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000102897495 557411015 /nfs/dbraw/zinc/41/10/15/557411015.db2.gz LEOJRFHSCMXASP-MOBKVPTQSA-N 1 0 438.524 3.554 50 30 IHEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([N@H+](C)Cc1nc3ccccc3s1)C2 ZINC000014753270 568826927 /nfs/dbraw/zinc/82/69/27/568826927.db2.gz CVBSOULCVRPCQO-KRWDZBQOSA-N 1 0 435.597 3.904 50 30 IHEARO O=C(Oc1ccccc1C=Nc1ccc(N2CC[NH2+]CC2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000252590855 569192568 /nfs/dbraw/zinc/19/25/68/569192568.db2.gz AWBSGYMBYSLQBZ-UHFFFAOYSA-N 1 0 430.464 3.974 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020150028 569336350 /nfs/dbraw/zinc/33/63/50/569336350.db2.gz LVIFRBZZSUNPMJ-OAQYLSRUSA-N 1 0 449.463 3.871 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@H]2c2ccccn2)cc1 ZINC000020228137 569356973 /nfs/dbraw/zinc/35/69/73/569356973.db2.gz QRGVFBMJFMGGFZ-QFIPXVFZSA-N 1 0 437.540 3.791 50 30 IHEARO CCOc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CC[NH+](C)CC3)c3ccccc23)cc1 ZINC000020439383 569365685 /nfs/dbraw/zinc/36/56/85/569365685.db2.gz JIQIVJFSAXFQMW-YYVWFHOOSA-N 1 0 447.579 3.544 50 30 IHEARO Cc1cccc(N2CC[NH+](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 569461157 /nfs/dbraw/zinc/46/11/57/569461157.db2.gz SHJTXECRFVESAK-UDAYZQTFSA-N 1 0 438.612 3.952 50 30 biogenic IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000008996320 569495758 /nfs/dbraw/zinc/49/57/58/569495758.db2.gz VVMIGECEGTYZMS-LFVOPCPISA-N 1 0 449.334 3.985 50 30 IHEARO COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000009044683 569497986 /nfs/dbraw/zinc/49/79/86/569497986.db2.gz PAWBCJVYVQQKKE-QFIPXVFZSA-N 1 0 438.524 3.622 50 30 IHEARO C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH+](Cc3c[nH]nc3-c3ccc(F)cc3)CC2)C1=O ZINC000011787829 518601879 /nfs/dbraw/zinc/60/18/79/518601879.db2.gz VPQDECJJRDFEAM-DEOSSOPVSA-N 1 0 439.535 3.705 50 30 IHEARO C=C(Cl)Cn1c2cc3c(cc2cc(C[NH2+]CCc2nc4ccccc4[nH]2)c1=O)OCO3 ZINC000039490201 518653054 /nfs/dbraw/zinc/65/30/54/518653054.db2.gz FTSGRGSVTLZSCX-UHFFFAOYSA-N 1 0 436.899 3.691 50 30 IHEARO C=CCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035872065 518921535 /nfs/dbraw/zinc/92/15/35/518921535.db2.gz VJNQDKWAOBBWBM-FYYLOGMGSA-N 1 0 425.960 3.514 50 30 IHEARO CCN(Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1cccc(C#N)c1 ZINC000035954635 521275149 /nfs/dbraw/zinc/27/51/49/521275149.db2.gz LEJDQXJOLYRYJN-UHFFFAOYSA-N 1 0 446.574 3.965 50 30 IHEARO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CC[NH+]1CCC(C(N)=O)CC1 ZINC000082110997 521368357 /nfs/dbraw/zinc/36/83/57/521368357.db2.gz CXGONLLIEPBLBM-UHFFFAOYSA-N 1 0 446.504 3.587 50 30 IHEARO Cc1ccccc1[C@H](C)[NH2+]CC(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000013042186 525414305 /nfs/dbraw/zinc/41/43/05/525414305.db2.gz WURZUBIBMHVPHG-SFHVURJKSA-N 1 0 442.585 3.535 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)cc1C ZINC000008897581 556230909 /nfs/dbraw/zinc/23/09/09/556230909.db2.gz UGKKUKRGCJUFBB-JOCHJYFZSA-N 1 0 437.540 3.709 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020057867 556975266 /nfs/dbraw/zinc/97/52/66/556975266.db2.gz JOICBTRMQBQOHS-HXUWFJFHSA-N 1 0 428.916 3.879 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 ZINC000020081826 556978728 /nfs/dbraw/zinc/97/87/28/556978728.db2.gz PZSSSLBUZBKEQM-OAQYLSRUSA-N 1 0 426.488 3.754 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020135210 556988230 /nfs/dbraw/zinc/98/82/30/556988230.db2.gz RXKDRJHBTFMNCX-GOSISDBHSA-N 1 0 429.498 3.576 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F ZINC000020135461 556988463 /nfs/dbraw/zinc/98/84/63/556988463.db2.gz HXCOUXBQZOGUCD-NRFANRHFSA-N 1 0 426.488 3.754 50 30 IHEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020193166 556996938 /nfs/dbraw/zinc/99/69/38/556996938.db2.gz YTQBTIKVOPWLQU-JOCHJYFZSA-N 1 0 436.508 3.679 50 30 IHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020234349 557001952 /nfs/dbraw/zinc/00/19/52/557001952.db2.gz PFTKERJZANWJQA-JOCHJYFZSA-N 1 0 438.524 3.624 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccncc1 ZINC000020291973 557005934 /nfs/dbraw/zinc/00/59/34/557005934.db2.gz VKGYGXXIPRKYHV-SBUREZEXSA-N 1 0 449.551 3.715 50 30 aggregator IHEARO CCN=C(Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000096431526 557199869 /nfs/dbraw/zinc/19/98/69/557199869.db2.gz QDAKGKUVLABXHW-KRWDZBQOSA-N 1 0 431.901 3.731 50 30 IHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000102169901 557313907 /nfs/dbraw/zinc/31/39/07/557313907.db2.gz NUWKPBJRAFOJOU-MOBKVPTQSA-N 1 0 440.515 3.844 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccncc1 ZINC000102488494 557331637 /nfs/dbraw/zinc/33/16/37/557331637.db2.gz QUJKJPPNVBDXRQ-HOGKFDNTSA-N 1 0 437.540 3.632 50 30 IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccc3)oc21 ZINC000102494103 557335506 /nfs/dbraw/zinc/33/55/06/557335506.db2.gz RTEYTTGQQNWVMQ-MRJHHRETSA-N 1 0 434.492 3.815 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1 ZINC000102884417 557409118 /nfs/dbraw/zinc/40/91/18/557409118.db2.gz VHZJDWSEQBCAFZ-HOGKFDNTSA-N 1 0 446.507 3.579 50 30 IHEARO CCCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102931860 557412957 /nfs/dbraw/zinc/41/29/57/557412957.db2.gz CRFQGELCDCMQMR-LFVOPCPISA-N 1 0 443.569 3.532 50 30 IHEARO COc1ccc(OCC(=O)N2CCC3(CC2)Nc2cccnc2[NH+]=C3NC(C)(C)C)cc1 ZINC000096309755 557776530 /nfs/dbraw/zinc/77/65/30/557776530.db2.gz RTWMMEUEFPUAJQ-UHFFFAOYSA-N 1 0 437.544 3.565 50 30 biogenic IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(F)c2)cc1Cl ZINC000102882993 568621762 /nfs/dbraw/zinc/62/17/62/568621762.db2.gz JGSBQGSMYTZIKI-NHFXJNLRSA-N 1 0 446.906 3.861 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000000921985 568637359 /nfs/dbraw/zinc/63/73/59/568637359.db2.gz PMFDKDQKMBDGBV-OAQYLSRUSA-N 1 0 426.488 3.673 50 30 IHEARO C=CCOc1ccccc1C[NH+]1CCC2(CC1)C(=O)N(CCc1ccccc1)C(=O)N2C ZINC000014537794 568826357 /nfs/dbraw/zinc/82/63/57/568826357.db2.gz RQSJKPYYQIHNCX-UHFFFAOYSA-N 1 0 433.552 3.723 50 30 IHEARO C#CCOC[C@H](O)C[N@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccccc2C)=NO1 ZINC000169677619 568883618 /nfs/dbraw/zinc/88/36/18/568883618.db2.gz XRJBRVYGYMNUSF-YADHBBJMSA-N 1 0 426.944 3.654 50 30 IHEARO C[C@@H]1c2cc3c(cc2C2(CCCC2)C[N@H+]1C[C@H](O)COc1ccc(C#N)cc1)OCCO3 ZINC000036389940 569096650 /nfs/dbraw/zinc/09/66/50/569096650.db2.gz HHNPPGPJEGHUBY-QUCCMNQESA-N 1 0 434.536 3.958 50 30 IHEARO N#Cc1ccc(CN2CCC([NH+]3CCN(c4ncccc4C(F)(F)F)CC3)CC2)s1 ZINC000252494090 569187882 /nfs/dbraw/zinc/18/78/82/569187882.db2.gz NKRZGOXGDHYZQA-UHFFFAOYSA-N 1 0 435.519 3.820 50 30 IHEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](C[NH2+]C3CCN(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000252694381 569210888 /nfs/dbraw/zinc/21/08/88/569210888.db2.gz JVWNUKZYBNZUFV-CKBNKYMLSA-N 1 0 438.612 3.768 50 30 biogenic IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccc(OC)c1 ZINC000020132616 569335405 /nfs/dbraw/zinc/33/54/05/569335405.db2.gz GEMLQUPRUBEATF-IBGZPJMESA-N 1 0 443.569 3.689 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)o1 ZINC000020191086 569355557 /nfs/dbraw/zinc/35/55/57/569355557.db2.gz ZSYYDOZJRGYQEH-NRFANRHFSA-N 1 0 426.513 3.907 50 30 IHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020263831 569358480 /nfs/dbraw/zinc/35/84/80/569358480.db2.gz YQLLTIOIWLDSRZ-OAQYLSRUSA-N 1 0 426.488 3.754 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccco1 ZINC000008837418 569478232 /nfs/dbraw/zinc/47/82/32/569478232.db2.gz MFGCBIMHYWINNX-YDJIHCHBSA-N 1 0 438.480 3.798 50 30 IHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000008893683 569483564 /nfs/dbraw/zinc/48/35/64/569483564.db2.gz RGNSXLUGIWGTIC-YDJIHCHBSA-N 1 0 426.538 3.686 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccco1 ZINC000008901656 569484309 /nfs/dbraw/zinc/48/43/09/569484309.db2.gz MFGCBIMHYWINNX-NHFXJNLRSA-N 1 0 438.480 3.798 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000009046173 569498292 /nfs/dbraw/zinc/49/82/92/569498292.db2.gz MBBGDHXLMSDUNE-NHFXJNLRSA-N 1 0 444.553 3.529 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009240935 569514621 /nfs/dbraw/zinc/51/46/21/569514621.db2.gz SVCJPLDVLLUMMU-NHFXJNLRSA-N 1 0 441.484 3.650 50 30 IHEARO CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009271367 569517761 /nfs/dbraw/zinc/51/77/61/569517761.db2.gz PYJCVYSHVCTMHH-YDJIHCHBSA-N 1 0 428.554 3.910 50 30 IHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)cc1 ZINC000009313437 569521956 /nfs/dbraw/zinc/52/19/56/569521956.db2.gz KUAXYFMVSHIZEV-JOCHJYFZSA-N 1 0 437.540 3.646 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@H]1c1ccccc1 ZINC000009333922 569523220 /nfs/dbraw/zinc/52/32/20/569523220.db2.gz HRWSNJWMNKPYHS-COUQNMRISA-N 1 0 446.551 3.796 50 30 IHEARO CCCCOC(=O)C[N+]1(CCNC(=O)COc2ccc(Cl)cc2Cl)CCCCC1 ZINC000009553751 569546738 /nfs/dbraw/zinc/54/67/38/569546738.db2.gz BUQOKHIUIBLMAD-UHFFFAOYSA-O 1 0 446.395 3.832 50 30 IHEARO C=C(C)CN1C(=O)N[C@](CC)(C2CC[NH+](C[C@@H](C)Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000012098815 518602557 /nfs/dbraw/zinc/60/25/57/518602557.db2.gz XWPXNZFBSFEKBG-AVRWGWEMSA-N 1 0 441.572 3.583 50 30 IHEARO C=C(C)[C@@H]1CC=C(C[N@H+]2CCc3nnc(CCNC(=O)c4ccc(F)cc4)n3CC2)CC1 ZINC000012280599 518644246 /nfs/dbraw/zinc/64/42/46/518644246.db2.gz RQOVFIPYXXYVLS-HXUWFJFHSA-N 1 0 437.563 3.550 50 30 IHEARO C=C[C@@](C)(O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036310236 519298941 /nfs/dbraw/zinc/29/89/41/519298941.db2.gz QLQLDVPQXKMHLO-WIOPSUGQSA-N 1 0 440.609 3.902 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccncc2)cc1 ZINC000013127387 520327228 /nfs/dbraw/zinc/32/72/28/520327228.db2.gz HFXNAMNJSRNZML-JOCHJYFZSA-N 1 0 437.540 3.791 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C)o1 ZINC000102858493 520598487 /nfs/dbraw/zinc/59/84/87/520598487.db2.gz XTFIUYKSBFVWHI-JBCNATCCSA-N 1 0 426.513 3.750 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC)cc1 ZINC000006785075 520598640 /nfs/dbraw/zinc/59/86/40/520598640.db2.gz VXFFXTHXPDTJKO-MRJHHRETSA-N 1 0 426.513 3.750 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1F ZINC000009179081 520655057 /nfs/dbraw/zinc/65/50/57/520655057.db2.gz SCDZZCDUWQMRIW-SELCWUDQSA-N 1 0 431.533 3.663 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2)cc1Cl ZINC000013127756 520875264 /nfs/dbraw/zinc/87/52/64/520875264.db2.gz UYWXNRIWDMNPBP-FQEVSTJZSA-N 1 0 428.916 3.879 50 30 IHEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009357146 556285486 /nfs/dbraw/zinc/28/54/86/556285486.db2.gz XFALMFBCIDWAGO-LHSJRXKWSA-N 1 0 440.927 3.803 50 30 IHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009411238 556288821 /nfs/dbraw/zinc/28/88/21/556288821.db2.gz PZGYSYLSHVZRCI-JOCHJYFZSA-N 1 0 438.524 3.567 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019884086 556937895 /nfs/dbraw/zinc/93/78/95/556937895.db2.gz ZGAAVXGAZHIXFI-IBGZPJMESA-N 1 0 443.887 3.778 50 30 IHEARO COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCC[NH+](C)C)ccc1O ZINC000019973987 556956797 /nfs/dbraw/zinc/95/67/97/556956797.db2.gz ZDLLNMQKDPHORB-QFIPXVFZSA-N 1 0 438.524 3.548 50 30 IHEARO CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020219454 556999926 /nfs/dbraw/zinc/99/99/26/556999926.db2.gz GZDFHLBITJUOEG-OAQYLSRUSA-N 1 0 426.488 3.753 50 30 IHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000020229872 557001767 /nfs/dbraw/zinc/00/17/67/557001767.db2.gz LBTSSCPSXMMBJP-JOCHJYFZSA-N 1 0 438.524 3.624 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)cc1Cl ZINC000102532273 557343482 /nfs/dbraw/zinc/34/34/82/557343482.db2.gz AFIBTBRLNVRXFK-SELCWUDQSA-N 1 0 434.945 3.784 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](CC)CC)[C@@H]2c2ccccn2)cc1 ZINC000102733368 557372064 /nfs/dbraw/zinc/37/20/64/557372064.db2.gz MUQIYHGRDKCLPP-HOGKFDNTSA-N 1 0 437.540 3.634 50 30 IHEARO COc1ccccc1[C@@H]1C(C(=O)c2c[nH]c3ccccc23)=C(O)C(=O)N1CCC[NH+](C)C ZINC000102751211 557382892 /nfs/dbraw/zinc/38/28/92/557382892.db2.gz RQUBXEFUEGHOOH-HOGKFDNTSA-N 1 0 433.508 3.550 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)o1 ZINC000102873223 557396233 /nfs/dbraw/zinc/39/62/33/557396233.db2.gz NZEKHCMKMCYOGX-JBCNATCCSA-N 1 0 426.513 3.750 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)o2)cc1Cl ZINC000102859608 557399896 /nfs/dbraw/zinc/39/98/96/557399896.db2.gz UZGOLSBRYAQZNR-LFVOPCPISA-N 1 0 432.904 3.623 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)cc1Cl ZINC000102883336 557408818 /nfs/dbraw/zinc/40/88/18/557408818.db2.gz YMPDCKSMBRXFDA-YDJIHCHBSA-N 1 0 443.931 3.507 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)o2)cc1Cl ZINC000017123491 563021346 /nfs/dbraw/zinc/02/13/46/563021346.db2.gz HNHACOBFDYIYEL-IBGZPJMESA-N 1 0 432.904 3.780 50 30 IHEARO CN(C[C@@H]1CCC[N@H+](CCc2ccccc2F)C1)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000015067524 568828139 /nfs/dbraw/zinc/82/81/39/568828139.db2.gz NUOGDASCMRWGCS-QFIPXVFZSA-N 1 0 436.571 3.975 50 30 IHEARO C[NH+]1CCC(N(c2ccc(Br)cc2)S(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000170617402 569147250 /nfs/dbraw/zinc/14/72/50/569147250.db2.gz YCLJPQSJAFWARK-UHFFFAOYSA-N 1 0 434.359 3.610 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@H]1c1cccc(OC)c1 ZINC000020218878 569356713 /nfs/dbraw/zinc/35/67/13/569356713.db2.gz MDVJESKDAWATER-MDRMPYQZSA-N 1 0 438.524 3.998 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020219580 569356827 /nfs/dbraw/zinc/35/68/27/569356827.db2.gz CXOGSCLSEFVAMI-SFHVURJKSA-N 1 0 434.323 3.918 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccn2)cc1 ZINC000020232932 569357150 /nfs/dbraw/zinc/35/71/50/569357150.db2.gz XUWJDGMCEFNSLE-JOCHJYFZSA-N 1 0 435.524 3.567 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020290760 569359493 /nfs/dbraw/zinc/35/94/93/569359493.db2.gz MSCOYWXOQYBMAO-JOCHJYFZSA-N 1 0 438.524 3.624 50 30 IHEARO Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(F)c2)cc1C ZINC000020310066 569359818 /nfs/dbraw/zinc/35/98/18/569359818.db2.gz SRRYNPWHHIJTMI-OAQYLSRUSA-N 1 0 426.488 3.678 50 30 IHEARO CCOc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CC[NH+](C)CC3)c3ccccc23)cc1 ZINC000020439388 569365672 /nfs/dbraw/zinc/36/56/72/569365672.db2.gz JIQIVJFSAXFQMW-UQNNOOFXSA-N 1 0 447.579 3.544 50 30 IHEARO O=C(c1ccc2[nH]cnc2c1)N1CCC2(CC1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096309715 569392314 /nfs/dbraw/zinc/39/23/14/569392314.db2.gz GZHJSWPREPLHTO-UHFFFAOYSA-N 1 0 429.528 3.811 50 30 biogenic IHEARO COc1cc(OC)cc(C(=O)N2CCC[C@]3(C2)Nc2cccnc2[NH+]=C3NC2CCCC2)c1 ZINC000096309789 569392465 /nfs/dbraw/zinc/39/24/65/569392465.db2.gz SPEPDFHNEUSSJC-RUZDIDTESA-N 1 0 449.555 3.952 50 30 biogenic IHEARO COc1cc(CC/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\O)ccc1O ZINC000008762729 569474334 /nfs/dbraw/zinc/47/43/34/569474334.db2.gz PDDZKGZVBBHUEO-MXJLDLDKSA-N 1 0 428.485 3.520 50 30 biogenic IHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](CC)CC)cc1 ZINC000008920842 569486540 /nfs/dbraw/zinc/48/65/40/569486540.db2.gz TXMVLYSJQGNLEH-HOGKFDNTSA-N 1 0 438.524 3.998 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F ZINC000009007767 569496185 /nfs/dbraw/zinc/49/61/85/569496185.db2.gz RGDKCFSWJLCDPR-MRJHHRETSA-N 1 0 426.488 3.598 50 30 IHEARO CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1OC ZINC000009045882 569498128 /nfs/dbraw/zinc/49/81/28/569498128.db2.gz ODBLUHZDBNWKBA-NHFXJNLRSA-N 1 0 444.553 3.529 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009186821 569510257 /nfs/dbraw/zinc/51/02/57/569510257.db2.gz JGSUBLGYALSIKV-YDJIHCHBSA-N 1 0 441.484 3.650 50 30 IHEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C1CC1 ZINC000036307139 518311203 /nfs/dbraw/zinc/31/12/03/518311203.db2.gz WRIWJUUKLWHCCQ-JOCHJYFZSA-N 1 0 449.526 3.994 50 30 IHEARO C=C(C)CN1C(=O)N[C@](CC)(C2CC[NH+](C[C@H](C)Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000012098817 518603874 /nfs/dbraw/zinc/60/38/74/518603874.db2.gz XWPXNZFBSFEKBG-IQGLISFBSA-N 1 0 441.572 3.583 50 30 IHEARO C=CCn1c(SCC(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)nnc1C1CCCCC1 ZINC000012774666 519209342 /nfs/dbraw/zinc/20/93/42/519209342.db2.gz YPUTUMJHFFXOQV-OAQYLSRUSA-N 1 0 439.629 3.995 50 30 IHEARO C=CCn1c(SCC(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)nnc1C1CCCCC1 ZINC000012774670 519210864 /nfs/dbraw/zinc/21/08/64/519210864.db2.gz YPUTUMJHFFXOQV-NRFANRHFSA-N 1 0 439.629 3.995 50 30 IHEARO Cc1cc(NC(=O)[C@H](c2ccccc2)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)no1 ZINC000021406487 525229070 /nfs/dbraw/zinc/22/90/70/525229070.db2.gz GHQCYFMYBMMTRO-DEOSSOPVSA-N 1 0 429.524 3.742 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccn1 ZINC000008740903 556206542 /nfs/dbraw/zinc/20/65/42/556206542.db2.gz PYBAEZZTEJNHSD-MOBKVPTQSA-N 1 0 437.540 3.632 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000019358601 556745542 /nfs/dbraw/zinc/74/55/42/556745542.db2.gz XHZVWFCIJALMSH-OAQYLSRUSA-N 1 0 426.488 3.673 50 30 IHEARO Cc1cccc(N2CC[NH+](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 556767030 /nfs/dbraw/zinc/76/70/30/556767030.db2.gz SHJTXECRFVESAK-ZOEPIQPZSA-N 1 0 438.612 3.952 50 30 biogenic IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019787715 556914178 /nfs/dbraw/zinc/91/41/78/556914178.db2.gz UXGIVANBJWJPFQ-WIJYMUHASA-N 1 0 449.507 3.915 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 ZINC000019883348 556937592 /nfs/dbraw/zinc/93/75/92/556937592.db2.gz VFJWBLXFBPUNHX-LJQANCHMSA-N 1 0 443.341 3.979 50 30 IHEARO CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019885357 556938208 /nfs/dbraw/zinc/93/82/08/556938208.db2.gz OUWUZGQBEPLQNO-JOCHJYFZSA-N 1 0 439.531 3.812 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 ZINC000019923264 556944301 /nfs/dbraw/zinc/94/43/01/556944301.db2.gz DXHODCNZCWMKAN-JOCHJYFZSA-N 1 0 438.524 3.624 50 30 IHEARO COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020057763 556975222 /nfs/dbraw/zinc/97/52/22/556975222.db2.gz CVAOQPDBAPIYHI-JOCHJYFZSA-N 1 0 438.524 3.622 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020134963 556988104 /nfs/dbraw/zinc/98/81/04/556988104.db2.gz ZKUPCXVXRAMJDZ-FQEVSTJZSA-N 1 0 441.459 3.654 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)cc1Cl ZINC000020168596 556994330 /nfs/dbraw/zinc/99/43/30/556994330.db2.gz AHVXEDQRXZIUKO-LJQANCHMSA-N 1 0 432.879 3.628 50 30 IHEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OC)c1 ZINC000025716526 557223219 /nfs/dbraw/zinc/22/32/19/557223219.db2.gz VZFIPORPUWYNDM-QFIPXVFZSA-N 1 0 432.561 3.978 50 30 IHEARO CCOc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CC[NH+](C)C)ccc1O ZINC000018069038 557235038 /nfs/dbraw/zinc/23/50/38/557235038.db2.gz PPGWNFIFTBHLOK-QFIPXVFZSA-N 1 0 438.524 3.548 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102535651 557344772 /nfs/dbraw/zinc/34/47/72/557344772.db2.gz QHQKHTXYZWHJEZ-JBCNATCCSA-N 1 0 437.496 3.667 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)cc1 ZINC000102512219 557349985 /nfs/dbraw/zinc/34/99/85/557349985.db2.gz MTWOGADZCWVQEU-YDJIHCHBSA-N 1 0 428.554 3.910 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102710647 557364205 /nfs/dbraw/zinc/36/42/05/557364205.db2.gz ZJTRRPMDSOAHTD-JBCNATCCSA-N 1 0 426.488 3.598 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)cc1Cl ZINC000102883335 557408774 /nfs/dbraw/zinc/40/87/74/557408774.db2.gz YMPDCKSMBRXFDA-NHFXJNLRSA-N 1 0 443.931 3.507 50 30 IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@@H]3c3ccc(F)cc3)oc21 ZINC000020219189 563024061 /nfs/dbraw/zinc/02/40/61/563024061.db2.gz ABHQJHWKWJKOMZ-HXUWFJFHSA-N 1 0 438.455 3.720 50 30 IHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)c1 ZINC000020264208 563024246 /nfs/dbraw/zinc/02/42/46/563024246.db2.gz CJXDIVARYRNKBS-OAQYLSRUSA-N 1 0 426.513 3.989 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1 ZINC000020190491 569355654 /nfs/dbraw/zinc/35/56/54/569355654.db2.gz ZTTGNZAJUCXOHO-NRFANRHFSA-N 1 0 426.488 3.754 50 30 IHEARO Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)cc1C ZINC000020310033 569359735 /nfs/dbraw/zinc/35/97/35/569359735.db2.gz LVDRGEDKZHMXIJ-OAQYLSRUSA-N 1 0 426.488 3.678 50 30 IHEARO Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(F)c2)cc1C ZINC000020310062 569359935 /nfs/dbraw/zinc/35/99/35/569359935.db2.gz SRRYNPWHHIJTMI-NRFANRHFSA-N 1 0 426.488 3.678 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@H]1c1cccc(OC)c1 ZINC000020310560 569360087 /nfs/dbraw/zinc/36/00/87/569360087.db2.gz MKHODBFJTVSKQH-JOCHJYFZSA-N 1 0 438.524 3.629 50 30 IHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCN(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2 ZINC000059415274 569461346 /nfs/dbraw/zinc/46/13/46/569461346.db2.gz GLPQCIJXHCDCDM-NMVSFQQOSA-N 1 0 445.003 3.989 50 30 biogenic IHEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC(O)(Cc5ccccc5)CC4)[C@H]3[C@H]3O[C@@]312 ZINC000008790080 569475990 /nfs/dbraw/zinc/47/59/90/569475990.db2.gz SEFBXNOHHRTZSK-SVPGOFCUSA-N 1 0 439.596 3.581 50 30 biogenic IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Br)c1 ZINC000009178292 569509780 /nfs/dbraw/zinc/50/97/80/569509780.db2.gz YCGNXQTZDZIQRK-GROYHEBESA-N 1 0 449.370 3.884 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009271264 569517727 /nfs/dbraw/zinc/51/77/27/569517727.db2.gz KZQAXPGGOIUPRJ-NHFXJNLRSA-N 1 0 444.553 3.529 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009271418 569517777 /nfs/dbraw/zinc/51/77/77/569517777.db2.gz FWTBFNZNURRRLQ-MRJHHRETSA-N 1 0 449.463 3.714 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)o1 ZINC000009353798 569524924 /nfs/dbraw/zinc/52/49/24/569524924.db2.gz RYGDMOHKIHHPKS-MPFCKMIDSA-N 1 0 438.524 3.675 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccncc1 ZINC000009354378 569525004 /nfs/dbraw/zinc/52/50/04/569525004.db2.gz VCQOOMXHHAWUJK-DTHYWBCPSA-N 1 0 449.551 3.559 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccncc1 ZINC000009354374 569525034 /nfs/dbraw/zinc/52/50/34/569525034.db2.gz VCQOOMXHHAWUJK-IMCUGVDMSA-N 1 0 449.551 3.559 50 30 IHEARO C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@H]12 ZINC000035871973 518921178 /nfs/dbraw/zinc/92/11/78/518921178.db2.gz LHIMMLBBKMPFKV-FYYLOGMGSA-N 1 0 443.513 3.913 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC)cc1 ZINC000020171541 520600512 /nfs/dbraw/zinc/60/05/12/520600512.db2.gz UVFQCUQAJYKJIH-OAQYLSRUSA-N 1 0 426.513 3.907 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1F ZINC000009179085 520654971 /nfs/dbraw/zinc/65/49/71/520654971.db2.gz SCDZZCDUWQMRIW-GHNGSUTGSA-N 1 0 431.533 3.663 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cccs2)cc1 ZINC000008817456 520843788 /nfs/dbraw/zinc/84/37/88/520843788.db2.gz LQKMOLBBIOPLAP-NHFXJNLRSA-N 1 0 428.554 3.910 50 30 IHEARO C[C@@H]1Oc2ccccc2C=C1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000013131056 525611126 /nfs/dbraw/zinc/61/11/26/525611126.db2.gz ASUQNNFOHVBDDZ-GAJHUEQPSA-N 1 0 432.520 3.708 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000008920536 556233324 /nfs/dbraw/zinc/23/33/24/556233324.db2.gz HWFCBLOEOOGUHS-FQEVSTJZSA-N 1 0 428.916 3.797 50 30 IHEARO C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009357137 556285040 /nfs/dbraw/zinc/28/50/40/556285040.db2.gz XFALMFBCIDWAGO-SZNDQCEHSA-N 1 0 440.927 3.803 50 30 IHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000032776978 556327191 /nfs/dbraw/zinc/32/71/91/556327191.db2.gz RXEFPQFYNVLHHO-UHFFFAOYSA-N 1 0 443.661 3.670 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Br)c1 ZINC000019882991 556937578 /nfs/dbraw/zinc/93/75/78/556937578.db2.gz OUFWXDLUYBJUHY-QGZVFWFLSA-N 1 0 433.302 3.572 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)cc1C ZINC000019928632 556946286 /nfs/dbraw/zinc/94/62/86/556946286.db2.gz UDVYMCOJDFDDRL-OAQYLSRUSA-N 1 0 426.488 3.673 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccco1 ZINC000019956665 556954867 /nfs/dbraw/zinc/95/48/67/556954867.db2.gz PLDGJUFWBRDXBZ-OAQYLSRUSA-N 1 0 426.513 3.987 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)o2)cc1 ZINC000017179799 557034031 /nfs/dbraw/zinc/03/40/31/557034031.db2.gz HAICJHVYQUYIDT-OAQYLSRUSA-N 1 0 426.513 3.907 50 30 IHEARO CN(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000024147893 557138924 /nfs/dbraw/zinc/13/89/24/557138924.db2.gz VKBNBFPIOKXPLA-JOCHJYFZSA-N 1 0 433.508 3.639 50 30 IHEARO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102532102 557343359 /nfs/dbraw/zinc/34/33/59/557343359.db2.gz OCQOMNWYJMMNQV-ZHHPLPSFSA-N 1 0 436.552 3.939 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 ZINC000102510401 557349800 /nfs/dbraw/zinc/34/98/00/557349800.db2.gz MBMDUNVKKULJDI-HOGKFDNTSA-N 1 0 440.515 3.988 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102589555 557356574 /nfs/dbraw/zinc/35/65/74/557356574.db2.gz KPCACBYRAWXUTH-MRJHHRETSA-N 1 0 437.496 3.667 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)cc1F ZINC000102597332 557357564 /nfs/dbraw/zinc/35/75/64/557357564.db2.gz LDMSSYDOCFNOSS-WOOAAIBNSA-N 1 0 432.517 3.658 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)cc1 ZINC000102691410 557364198 /nfs/dbraw/zinc/36/41/98/557364198.db2.gz VSXXXJAPVZWJKL-MOBKVPTQSA-N 1 0 440.515 3.986 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102860446 557401112 /nfs/dbraw/zinc/40/11/12/557401112.db2.gz YGXDYFUKERSEOX-JBCNATCCSA-N 1 0 449.463 3.714 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000102880150 557407703 /nfs/dbraw/zinc/40/77/03/557407703.db2.gz WDJJCUZZBHDBHV-NHFXJNLRSA-N 1 0 446.906 3.861 50 30 IHEARO CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020229377 563024121 /nfs/dbraw/zinc/02/41/21/563024121.db2.gz WXAYQCSTUGVPQD-OAQYLSRUSA-N 1 0 426.488 3.754 50 30 IHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)ccc1OCC(C)C ZINC000008901249 568927265 /nfs/dbraw/zinc/92/72/65/568927265.db2.gz JFMVFDLMKNRJIG-QFIPXVFZSA-N 1 0 437.540 3.565 50 30 biogenic IHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000020263809 569358425 /nfs/dbraw/zinc/35/84/25/569358425.db2.gz JYMXDSPBPQNDRH-NRFANRHFSA-N 1 0 426.513 3.989 50 30 IHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020264101 569358540 /nfs/dbraw/zinc/35/85/40/569358540.db2.gz NBZMRDOMWDUKIO-NRFANRHFSA-N 1 0 442.512 3.607 50 30 IHEARO COc1ccccc1[C@@H]1C(C(=O)c2cc(C)c(C)cc2O)=C(O)C(=O)N1CCC[NH+](C)C ZINC000020309995 569359722 /nfs/dbraw/zinc/35/97/22/569359722.db2.gz UCAPSZZYEOFNQK-JOCHJYFZSA-N 1 0 438.524 3.548 50 30 IHEARO Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000020310073 569360114 /nfs/dbraw/zinc/36/01/14/569360114.db2.gz LIYVIZGLGQHEQA-OAQYLSRUSA-N 1 0 426.488 3.678 50 30 IHEARO O=S(=O)(c1cccc(Cl)c1)N1CC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096310047 569392658 /nfs/dbraw/zinc/39/26/58/569392658.db2.gz SPZISTBJUPIAQN-OAQYLSRUSA-N 1 0 445.976 3.747 50 30 biogenic IHEARO COc1cc2c(cc1O)CC[N@H+](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 569489920 /nfs/dbraw/zinc/48/99/20/569489920.db2.gz LKNRIAFOBSDUTE-YUWXDNOHSA-N 1 0 441.568 3.847 50 30 biogenic IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccnc1 ZINC000008996685 569495768 /nfs/dbraw/zinc/49/57/68/569495768.db2.gz CSMRKJLGVHNMBT-HOGKFDNTSA-N 1 0 437.540 3.632 50 30 IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(C)o3)oc21 ZINC000009069176 569500024 /nfs/dbraw/zinc/50/00/24/569500024.db2.gz RYVVLOGTCUPDNN-NHFXJNLRSA-N 1 0 438.480 3.716 50 30 IHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000009235131 569514033 /nfs/dbraw/zinc/51/40/33/569514033.db2.gz GOORAHGFQGZAOI-QGZVFWFLSA-N 1 0 433.961 3.943 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000009329180 569522926 /nfs/dbraw/zinc/52/29/26/569522926.db2.gz COMOZBGSDIJSGD-QFIPXVFZSA-N 1 0 438.524 3.711 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000009413020 569531669 /nfs/dbraw/zinc/53/16/69/569531669.db2.gz IKJHDGNOYIHHIF-QFIPXVFZSA-N 1 0 438.524 3.711 50 30 IHEARO CC[NH+]1CCN(c2ccc(/N=C/c3ccc(O)c(I)c3)cc2)CC1 ZINC000009934837 569573751 /nfs/dbraw/zinc/57/37/51/569573751.db2.gz LBYHEZOUPVIIKI-KGENOOAVSA-N 1 0 435.309 3.889 50 30 IHEARO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C1CC1 ZINC000036316194 518301231 /nfs/dbraw/zinc/30/12/31/518301231.db2.gz SSUSMOACXSKKDM-NRFANRHFSA-N 1 0 449.526 3.994 50 30 IHEARO C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12 ZINC000035871878 518920521 /nfs/dbraw/zinc/92/05/21/518920521.db2.gz WJGAHMDPFUBGAF-IFMALSPDSA-N 1 0 429.486 3.871 50 30 IHEARO C=CCOC[C@@H](O)C[N@@H+](CCc1nc(-c2ccc(C)c(Cl)c2)no1)Cc1ccco1 ZINC000036147847 518987193 /nfs/dbraw/zinc/98/71/93/518987193.db2.gz ZKNIZYFLCNKPHY-SFHVURJKSA-N 1 0 431.920 3.900 50 30 IHEARO C=CCOC[C@@H](O)C[N@@H+](Cc1cccc(OC)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146715 518989747 /nfs/dbraw/zinc/98/97/47/518989747.db2.gz NEMTYWWOLSADLA-JTHBVZDNSA-N 1 0 444.959 3.907 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)cc1 ZINC000009240296 519011952 /nfs/dbraw/zinc/01/19/52/519011952.db2.gz DBGRHOOERYYDRB-YDJIHCHBSA-N 1 0 426.538 3.686 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102690888 519778276 /nfs/dbraw/zinc/77/82/76/519778276.db2.gz QNYDQIPPSWHNMJ-HOGKFDNTSA-N 1 0 440.515 3.986 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccccn2)cc1 ZINC000013549314 520327863 /nfs/dbraw/zinc/32/78/63/520327863.db2.gz WHSOSOLOWVGLAM-JOCHJYFZSA-N 1 0 437.540 3.791 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccn1 ZINC000013711752 520656768 /nfs/dbraw/zinc/65/67/68/520656768.db2.gz WQNKJRWKBKRGKQ-JOCHJYFZSA-N 1 0 437.540 3.789 50 30 IHEARO CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000013617306 520716229 /nfs/dbraw/zinc/71/62/29/520716229.db2.gz QGZVUABHICNASJ-NRFANRHFSA-N 1 0 443.551 3.902 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020263887 521235965 /nfs/dbraw/zinc/23/59/65/521235965.db2.gz PAHMRZCZFLEEBT-OAQYLSRUSA-N 1 0 442.512 3.525 50 30 IHEARO CN(CC1CC[NH+](CCc2ccccc2F)CC1)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000012571052 522659162 /nfs/dbraw/zinc/65/91/62/522659162.db2.gz KCDIFHFOFWYNQC-UHFFFAOYSA-N 1 0 436.571 3.975 50 30 IHEARO CN(CC1CC[NH+](CCc2ccc(F)cc2)CC1)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000012763222 522660216 /nfs/dbraw/zinc/66/02/16/522660216.db2.gz QVTPYTGHNLOCEE-UHFFFAOYSA-N 1 0 436.571 3.975 50 30 IHEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009312897 524974410 /nfs/dbraw/zinc/97/44/10/524974410.db2.gz IZMLMGSOXFHLBE-OYHNWAKOSA-N 1 0 438.499 3.679 50 30 IHEARO COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020024796 525386304 /nfs/dbraw/zinc/38/63/04/525386304.db2.gz IUEUZUJGZDDVPK-FQEVSTJZSA-N 1 0 428.916 3.879 50 30 IHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)ccc1OC(C)C ZINC000013451513 526200030 /nfs/dbraw/zinc/20/00/30/526200030.db2.gz PIBHIYMDOAOOAH-JOCHJYFZSA-N 1 0 437.540 3.707 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000008920541 556233392 /nfs/dbraw/zinc/23/33/92/556233392.db2.gz HWFCBLOEOOGUHS-HXUWFJFHSA-N 1 0 428.916 3.797 50 30 IHEARO NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C1CC[NH+](Cc2ccccc2)CC1 ZINC000009049072 556243185 /nfs/dbraw/zinc/24/31/85/556243185.db2.gz ZVBODLCNXLCNDK-UHFFFAOYSA-N 1 0 430.577 3.987 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2OC)c(C)c1 ZINC000009353218 556284403 /nfs/dbraw/zinc/28/44/03/556284403.db2.gz DZHJLMAHEPQABQ-QFIPXVFZSA-N 1 0 438.524 3.542 50 30 IHEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+](C)C2CCN(c3ccccn3)CC2)c1C#N ZINC000072308293 556565924 /nfs/dbraw/zinc/56/59/24/556565924.db2.gz HKJYSFXZYDPDKS-UHFFFAOYSA-N 1 0 446.555 3.552 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000019358596 556745760 /nfs/dbraw/zinc/74/57/60/556745760.db2.gz RKNVEBPOTFZIDW-QFIPXVFZSA-N 1 0 438.499 3.839 50 30 IHEARO CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019885355 556938290 /nfs/dbraw/zinc/93/82/90/556938290.db2.gz OUWUZGQBEPLQNO-QFIPXVFZSA-N 1 0 439.531 3.812 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)c(C)c1 ZINC000019928836 556946518 /nfs/dbraw/zinc/94/65/18/556946518.db2.gz AKLUBWVFXBFRQR-OAQYLSRUSA-N 1 0 426.488 3.673 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019972583 556956486 /nfs/dbraw/zinc/95/64/86/556956486.db2.gz WNQIJSDKGNLSOM-JOCHJYFZSA-N 1 0 438.524 3.542 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020135312 556988131 /nfs/dbraw/zinc/98/81/31/556988131.db2.gz IMQXPGMEZDAIMR-FQEVSTJZSA-N 1 0 441.459 3.654 50 30 IHEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020193163 556996818 /nfs/dbraw/zinc/99/68/18/556996818.db2.gz YTQBTIKVOPWLQU-QFIPXVFZSA-N 1 0 436.508 3.679 50 30 IHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020234344 557001992 /nfs/dbraw/zinc/00/19/92/557001992.db2.gz PFTKERJZANWJQA-QFIPXVFZSA-N 1 0 438.524 3.624 50 30 IHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000102537777 557345992 /nfs/dbraw/zinc/34/59/92/557345992.db2.gz XXGYEONHNPWQQP-LFVOPCPISA-N 1 0 427.570 3.867 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)cc1 ZINC000102520726 557352642 /nfs/dbraw/zinc/35/26/42/557352642.db2.gz OLLYEWXPXUHWMU-MRJHHRETSA-N 1 0 426.488 3.598 50 30 IHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cnn1-c1ccccc1 ZINC000102873646 557396203 /nfs/dbraw/zinc/39/62/03/557396203.db2.gz FELHINBSEBGECH-ZHHPLPSFSA-N 1 0 444.535 3.554 50 30 IHEARO COc1ccc(/[NH+]=C(/C)N(C)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1Cl ZINC000100471023 557408505 /nfs/dbraw/zinc/40/85/05/557408505.db2.gz GTHJXDVCRVKKSE-XKZIYDEJSA-N 1 0 430.357 3.962 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000102933153 557413001 /nfs/dbraw/zinc/41/30/01/557413001.db2.gz CNBOJQGGKAJLSV-YDJIHCHBSA-N 1 0 428.916 3.640 50 30 IHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000013127685 562984921 /nfs/dbraw/zinc/98/49/21/562984921.db2.gz GGEWYUXMAVCFLA-QFIPXVFZSA-N 1 0 438.499 3.921 50 30 IHEARO Cc1cc(N2CC[N@@H+](Cc3ccc(C#N)cc3)C[C@@H]2C)nc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000170596350 569141925 /nfs/dbraw/zinc/14/19/25/569141925.db2.gz DJYKJAVHGJHUHE-SFHVURJKSA-N 1 0 428.496 3.943 50 30 IHEARO COc1cccc(OCC[NH+]2CCN(c3cc(C)c(C#N)c4nc5ccccc5n43)CC2)c1 ZINC000019682015 569326350 /nfs/dbraw/zinc/32/63/50/569326350.db2.gz JJOHWOJMNCOHBH-UHFFFAOYSA-N 1 0 441.535 3.877 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1OC ZINC000020263698 569358489 /nfs/dbraw/zinc/35/84/89/569358489.db2.gz NNRDYKGZCHZNDA-NRFANRHFSA-N 1 0 442.512 3.607 50 30 IHEARO C[C@H](C[N@H+](C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)[C@@H](O)c1ccccc1 ZINC000004081609 569458637 /nfs/dbraw/zinc/45/86/37/569458637.db2.gz UIRJEEIPORNOGR-KKWYIDRKSA-N 1 0 427.585 3.815 50 30 biogenic IHEARO CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009008730 569496289 /nfs/dbraw/zinc/49/62/89/569496289.db2.gz DXNXURGSXVHHCW-MOBKVPTQSA-N 1 0 434.492 3.815 50 30 IHEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000009043871 569497927 /nfs/dbraw/zinc/49/79/27/569497927.db2.gz DYAROISNLVHRMM-AYWGPLOBSA-N 1 0 436.552 3.939 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(OC)c2)cc1 ZINC000009046591 569498340 /nfs/dbraw/zinc/49/83/40/569498340.db2.gz KVZLTCVTOXNQAA-JOCHJYFZSA-N 1 0 438.524 3.624 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)cc1 ZINC000009069390 569500056 /nfs/dbraw/zinc/50/00/56/569500056.db2.gz ZEHLYZKIEQSXDX-JBCNATCCSA-N 1 0 426.488 3.598 50 30 IHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)cc1 ZINC000009244320 569515058 /nfs/dbraw/zinc/51/50/58/569515058.db2.gz SPWRRBXDWZXHFY-HXUWFJFHSA-N 1 0 428.554 3.923 50 30 IHEARO C=C(C)COc1cc2oc(=O)c(CC(=O)NC[C@H]3CCC[N@H+]3CC)c(C)c2cc1Cl ZINC000009302795 569520901 /nfs/dbraw/zinc/52/09/01/569520901.db2.gz DBTXHKCZHNMONH-MRXNPFEDSA-N 1 0 432.948 3.853 50 30 IHEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccc3F)ccc2O1 ZINC000009312895 569521918 /nfs/dbraw/zinc/52/19/18/569521918.db2.gz IZMLMGSOXFHLBE-NYHFZMIOSA-N 1 0 438.499 3.679 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)cc1 ZINC000009413474 569531764 /nfs/dbraw/zinc/53/17/64/569531764.db2.gz QOGAEDOTRDVKKY-QFIPXVFZSA-N 1 0 437.540 3.791 50 30 IHEARO COc1ccc(C(=O)C[N@+]2(C)CCc3c(Br)c4c(c(OC)c3C2)OCO4)cc1 ZINC000824528217 717191615 /nfs/dbraw/zinc/19/16/15/717191615.db2.gz NFTBNNVFKJRTEP-HSZRJFAPSA-N 1 0 449.321 3.581 50 30 IHEARO C=C[C@](C)(O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036310234 519301899 /nfs/dbraw/zinc/30/18/99/519301899.db2.gz QLQLDVPQXKMHLO-DHLKQENFSA-N 1 0 440.609 3.902 50 30 IHEARO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102374210 519782033 /nfs/dbraw/zinc/78/20/33/519782033.db2.gz XZDNTWYSMNCPPR-MOBKVPTQSA-N 1 0 440.515 3.986 50 30 IHEARO CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009234651 520468993 /nfs/dbraw/zinc/46/89/93/520468993.db2.gz XRUDIGILMXURTH-MOBKVPTQSA-N 1 0 440.515 3.988 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccn1 ZINC000102500800 520599029 /nfs/dbraw/zinc/59/90/29/520599029.db2.gz KRZCUAIRODQVDE-MOBKVPTQSA-N 1 0 433.508 3.981 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccnc1 ZINC000013127454 520601987 /nfs/dbraw/zinc/60/19/87/520601987.db2.gz GJFACDHDAATRFU-SBUREZEXSA-N 1 0 449.551 3.715 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020150110 524054900 /nfs/dbraw/zinc/05/49/00/524054900.db2.gz JWGPVQDPIXWYOE-OAQYLSRUSA-N 1 0 449.463 3.871 50 30 IHEARO COc1ccccc1[C@H]1C(C(=O)c2c[nH]c3ccccc23)=C(O)C(=O)N1CCC[NH+](C)C ZINC000013683742 524802988 /nfs/dbraw/zinc/80/29/88/524802988.db2.gz NJNWMBTYQKDWDU-QFIPXVFZSA-N 1 0 433.508 3.707 50 30 IHEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)n1 ZINC000013689962 527223572 /nfs/dbraw/zinc/22/35/72/527223572.db2.gz MKNFJZJYIWKIPC-SFHVURJKSA-N 1 0 449.338 3.540 50 30 IHEARO COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000008744123 556208534 /nfs/dbraw/zinc/20/85/34/556208534.db2.gz CIWWOIIKMRNQIJ-NRFANRHFSA-N 1 0 438.524 3.542 50 30 IHEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)n1 ZINC000013734582 556722400 /nfs/dbraw/zinc/72/24/00/556722400.db2.gz RRVYVCNAVAFPGJ-JOCHJYFZSA-N 1 0 436.556 3.747 50 30 IHEARO C[C@@H]1CC[C@H]2[C@H](C[NH+]3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000061997587 556763722 /nfs/dbraw/zinc/76/37/22/556763722.db2.gz ONGHYEJNIVIJGS-MVYMRUIUSA-N 1 0 445.003 3.987 50 30 biogenic IHEARO COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000019883563 556937906 /nfs/dbraw/zinc/93/79/06/556937906.db2.gz CFEDRUSYLITBQO-QFIPXVFZSA-N 1 0 438.524 3.542 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C)o2)cc1 ZINC000019938531 556952705 /nfs/dbraw/zinc/95/27/05/556952705.db2.gz LAIKXJZUTTVATG-OAQYLSRUSA-N 1 0 426.513 3.907 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)cc1 ZINC000019957915 556954962 /nfs/dbraw/zinc/95/49/62/556954962.db2.gz NNZNKLQOUPJGSO-OAQYLSRUSA-N 1 0 426.488 3.753 50 30 IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccccc3F)oc21 ZINC000020219182 556999552 /nfs/dbraw/zinc/99/95/52/556999552.db2.gz NVXNMYYQKFHMET-FQEVSTJZSA-N 1 0 438.455 3.720 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(C)o1 ZINC000020219207 556999645 /nfs/dbraw/zinc/99/96/45/556999645.db2.gz ZWZZIYSQGXWCHM-SFHVURJKSA-N 1 0 431.558 3.972 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020234046 557001972 /nfs/dbraw/zinc/00/19/72/557001972.db2.gz ZNRTVWLYNZXSSP-HXUWFJFHSA-N 1 0 444.553 3.685 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccncc1 ZINC000020291978 557005882 /nfs/dbraw/zinc/00/58/82/557005882.db2.gz VKGYGXXIPRKYHV-HXOBKFHXSA-N 1 0 449.551 3.715 50 30 aggregator IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccc3)oc21 ZINC000102494092 557335611 /nfs/dbraw/zinc/33/56/11/557335611.db2.gz RTEYTTGQQNWVMQ-JBCNATCCSA-N 1 0 434.492 3.815 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)cc1Cl ZINC000102532266 557343415 /nfs/dbraw/zinc/34/34/15/557343415.db2.gz AFIBTBRLNVRXFK-GHNGSUTGSA-N 1 0 434.945 3.784 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)cc1Cl ZINC000102514704 557350547 /nfs/dbraw/zinc/35/05/47/557350547.db2.gz KLIJEYKCWKFUBR-NHFXJNLRSA-N 1 0 446.906 3.861 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000102550745 557358606 /nfs/dbraw/zinc/35/86/06/557358606.db2.gz LXOMYQCCEAIOSR-MOBKVPTQSA-N 1 0 438.524 3.553 50 30 IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)oc21 ZINC000102737442 557379462 /nfs/dbraw/zinc/37/94/62/557379462.db2.gz WKEGYVXLAADTTR-NHFXJNLRSA-N 1 0 447.447 3.743 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccnc1 ZINC000102879231 557407364 /nfs/dbraw/zinc/40/73/64/557407364.db2.gz OXIMEHCGEAYRPF-RYXQFPCESA-N 1 0 449.551 3.559 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cc1Cl ZINC000102930916 557412641 /nfs/dbraw/zinc/41/26/41/557412641.db2.gz SMVJMSOXVWLXFP-YDJIHCHBSA-N 1 0 428.916 3.722 50 30 IHEARO O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccccc1Cl ZINC000003183554 562932629 /nfs/dbraw/zinc/93/26/29/562932629.db2.gz SWXAKAVJSVZYDA-UHFFFAOYSA-O 1 0 446.861 3.798 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cc1Cl ZINC000017162852 563021429 /nfs/dbraw/zinc/02/14/29/563021429.db2.gz MIZXZILJOHNRCK-FQEVSTJZSA-N 1 0 428.916 3.879 50 30 IHEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH2+]Cc1ccccc1OC(F)(F)F)C2 ZINC000014537824 568781519 /nfs/dbraw/zinc/78/15/19/568781519.db2.gz KBUNBTCZRSEIHK-QGZVFWFLSA-N 1 0 448.489 3.851 50 30 IHEARO COCCN(Cc1ccc(C#CCCO)cc1)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000014980954 568827674 /nfs/dbraw/zinc/82/76/74/568827674.db2.gz NPNDCWXUVVVIFG-SANMLTNESA-N 1 0 446.635 3.748 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C)cc1 ZINC000006785111 568985795 /nfs/dbraw/zinc/98/57/95/568985795.db2.gz DVZLXSIVHJWYSF-LFVOPCPISA-N 1 0 427.570 3.832 50 30 IHEARO CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000020263828 569358501 /nfs/dbraw/zinc/35/85/01/569358501.db2.gz YQLLTIOIWLDSRZ-NRFANRHFSA-N 1 0 426.488 3.754 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@H]1c1cccnc1 ZINC000020309945 569359810 /nfs/dbraw/zinc/35/98/10/569359810.db2.gz RPFLIFHLSNLJHX-JOCHJYFZSA-N 1 0 437.540 3.714 50 30 IHEARO O=S(=O)(c1cccs1)N1CCC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096309846 569392434 /nfs/dbraw/zinc/39/24/34/569392434.db2.gz AKDTULQUXNRHTN-FQEVSTJZSA-N 1 0 431.587 3.545 50 30 biogenic IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000008837110 569478160 /nfs/dbraw/zinc/47/81/60/569478160.db2.gz FZHKNSUJQPREKO-HXUWFJFHSA-N 1 0 428.916 3.797 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000009042755 569497782 /nfs/dbraw/zinc/49/77/82/569497782.db2.gz LMSGXXXSZRUWLJ-JBCNATCCSA-N 1 0 440.927 3.888 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(OC)c1OC ZINC000009045015 569498047 /nfs/dbraw/zinc/49/80/47/569498047.db2.gz QYTDJLCGMLWSAY-WOOAAIBNSA-N 1 0 444.553 3.529 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009122908 569504214 /nfs/dbraw/zinc/50/42/14/569504214.db2.gz ADVULEBIQBJQCD-GHNGSUTGSA-N 1 0 434.323 3.762 50 30 IHEARO CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009236067 569514148 /nfs/dbraw/zinc/51/41/48/569514148.db2.gz NSHLGMOXPUMOHT-MRJHHRETSA-N 1 0 426.488 3.596 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)cc1Cl ZINC000009241569 569514719 /nfs/dbraw/zinc/51/47/19/569514719.db2.gz YLIDAHRCBPAUET-GOSISDBHSA-N 1 0 434.945 3.940 50 30 IHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)cc1 ZINC000009245754 569515396 /nfs/dbraw/zinc/51/53/96/569515396.db2.gz BKNRGHOFCJLHCZ-JOCHJYFZSA-N 1 0 437.540 3.646 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009271623 569517851 /nfs/dbraw/zinc/51/78/51/569517851.db2.gz JBWFXDGNXRYDOV-JBCNATCCSA-N 1 0 440.927 3.888 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 ZINC000009334842 569523167 /nfs/dbraw/zinc/52/31/67/569523167.db2.gz KCBSTCSDWREXNS-MRJHHRETSA-N 1 0 426.488 3.598 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)o1 ZINC000009353792 569524945 /nfs/dbraw/zinc/52/49/45/569524945.db2.gz RYGDMOHKIHHPKS-MFNABZLCSA-N 1 0 438.524 3.675 50 30 IHEARO C[N+](=O)CCC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000008762148 518573206 /nfs/dbraw/zinc/57/32/06/518573206.db2.gz CURBSSQYJBKQCE-IOXBOXJCSA-N 1 0 440.853 3.864 50 30 IHEARO C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009177475 519040727 /nfs/dbraw/zinc/04/07/27/519040727.db2.gz MJCLKYXWVGEFHZ-JBCNATCCSA-N 1 0 440.927 3.888 50 30 IHEARO C=CCOc1ccccc1C[NH2+][C@H]1C[C@@H](C(=O)NCC)N(Cc2ccccc2Cl)C1 ZINC000039557615 519073016 /nfs/dbraw/zinc/07/30/16/519073016.db2.gz AJDXJNATGDAVBA-UNMCSNQZSA-N 1 0 427.976 3.774 50 30 IHEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@H](CNC(=O)c3cc4ccccc4[nH]3)C2)s1 ZINC000012430324 519330739 /nfs/dbraw/zinc/33/07/39/519330739.db2.gz IERODDQSPCVRDK-GOSISDBHSA-N 1 0 435.593 3.994 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)o1 ZINC000102873226 520598407 /nfs/dbraw/zinc/59/84/07/520598407.db2.gz NZEKHCMKMCYOGX-MRJHHRETSA-N 1 0 426.513 3.750 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn32)[C@@H]1c1ccccc1 ZINC000020461079 520600695 /nfs/dbraw/zinc/60/06/95/520600695.db2.gz MNBBIDUDCJDHEL-QHCPKHFHSA-N 1 0 446.551 3.953 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccn1 ZINC000012416275 520602760 /nfs/dbraw/zinc/60/27/60/520602760.db2.gz CNFNYEYIVDFTKJ-JOCHJYFZSA-N 1 0 437.540 3.709 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OCC ZINC000012416271 521237973 /nfs/dbraw/zinc/23/79/73/521237973.db2.gz ZBFSBCITBMLVTN-OAQYLSRUSA-N 1 0 442.512 3.607 50 30 IHEARO COc1cc2c(cc1O)CC[N@H+](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 523019036 /nfs/dbraw/zinc/01/90/36/523019036.db2.gz LKNRIAFOBSDUTE-LOQSIKSVSA-N 1 0 441.568 3.847 50 30 biogenic IHEARO CCc1cc(NCc2ccc(N3CC[NH+](C)CC3)nc2)n2c3ccccc3nc2c1C#N ZINC000012547213 523823495 /nfs/dbraw/zinc/82/34/95/523823495.db2.gz WTSZWQUTDTZSRZ-UHFFFAOYSA-N 1 0 425.540 3.680 50 30 IHEARO CN1CCN([C@@H](C[NH2+]Cc2cn(CCC#N)nc2-c2ccccc2)c2cccs2)CC1 ZINC000022912741 523917841 /nfs/dbraw/zinc/91/78/41/523917841.db2.gz SNVVPHYTPRWJSX-QFIPXVFZSA-N 1 0 434.613 3.604 50 30 IHEARO C[C@@H]1Oc2ccccc2C=C1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCC[NH+](C)C ZINC000013131053 525612443 /nfs/dbraw/zinc/61/24/43/525612443.db2.gz ASUQNNFOHVBDDZ-SBUREZEXSA-N 1 0 432.520 3.708 50 30 IHEARO Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000005490807 525979659 /nfs/dbraw/zinc/97/96/59/525979659.db2.gz JRJPIWGWCWADFL-MRJHHRETSA-N 1 0 426.513 3.749 50 30 IHEARO Cn1ccnc1C[C@H]1CCC[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000089761409 527443492 /nfs/dbraw/zinc/44/34/92/527443492.db2.gz HCUIHPZPPUNMBG-QGZVFWFLSA-N 1 0 425.602 3.905 50 30 IHEARO Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(C(C)C)cc1 ZINC000013692085 527605687 /nfs/dbraw/zinc/60/56/87/527605687.db2.gz QCQWYGDXYNDKTJ-JOCHJYFZSA-N 1 0 438.572 3.690 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2OC)cc1C ZINC000008996986 556239897 /nfs/dbraw/zinc/23/98/97/556239897.db2.gz CJIAFTXHPSBZPH-QFIPXVFZSA-N 1 0 438.524 3.542 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019884190 556937835 /nfs/dbraw/zinc/93/78/35/556937835.db2.gz VXRHOPFXLDKYAZ-IBGZPJMESA-N 1 0 443.887 3.778 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000019925728 556944938 /nfs/dbraw/zinc/94/49/38/556944938.db2.gz JJZGETJBCZFXEX-JOCHJYFZSA-N 1 0 438.524 3.624 50 30 IHEARO COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020149832 556990970 /nfs/dbraw/zinc/99/09/70/556990970.db2.gz VHWOURYEAJCLLM-JOCHJYFZSA-N 1 0 434.492 3.971 50 30 IHEARO C=C(C)Cn1nc(C)c(CCC(=O)N(CCOC)C[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)c1C ZINC000583648157 557241220 /nfs/dbraw/zinc/24/12/20/557241220.db2.gz PJYXOKZJPVWOKW-UPVQGACJSA-N 1 0 430.637 3.748 50 30 biogenic IHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000026532721 557243544 /nfs/dbraw/zinc/24/35/44/557243544.db2.gz BFJRFKXCCFWFAT-HXUWFJFHSA-N 1 0 441.459 3.572 50 30 IHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)N[C@H]1CCCc2ccccc21 ZINC000032777062 557315916 /nfs/dbraw/zinc/31/59/16/557315916.db2.gz MANRKVSGJZEXHC-NRFANRHFSA-N 1 0 439.629 3.778 50 30 IHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)o1 ZINC000102374248 557321390 /nfs/dbraw/zinc/32/13/90/557321390.db2.gz LNAUGHOOWHLVKZ-JBCNATCCSA-N 1 0 426.513 3.749 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000102530541 557342623 /nfs/dbraw/zinc/34/26/23/557342623.db2.gz ITEQWWJBVIRVNR-MRJHHRETSA-N 1 0 426.488 3.516 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000102539178 557346310 /nfs/dbraw/zinc/34/63/10/557346310.db2.gz CVAIVAPPGKCPLA-MRJHHRETSA-N 1 0 426.488 3.598 50 30 IHEARO COc1ccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102744865 557377370 /nfs/dbraw/zinc/37/73/70/557377370.db2.gz RSNISNYLXGMGJT-HOGKFDNTSA-N 1 0 433.508 3.550 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccncc1 ZINC000102873124 557395794 /nfs/dbraw/zinc/39/57/94/557395794.db2.gz VCQOOMXHHAWUJK-RYXQFPCESA-N 1 0 449.551 3.559 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccco1 ZINC000102872857 557395800 /nfs/dbraw/zinc/39/58/00/557395800.db2.gz RNDNMHNJASXELT-NZXCCLHUSA-N 1 0 438.524 3.757 50 30 IHEARO C=CCOc1c(I)cc(CNCC[NH+](CC)CC)cc1OCC ZINC000019922814 568855484 /nfs/dbraw/zinc/85/54/84/568855484.db2.gz GRVSPGCYJDUDSL-UHFFFAOYSA-N 1 0 432.346 3.686 50 30 IHEARO CCCC[C@@H]1CC(=O)O[C@@]1(C)C(=O)C[n+]1cc(Br)cc(Br)c1 ZINC000001867923 568916964 /nfs/dbraw/zinc/91/69/64/568916964.db2.gz OEVAQCVDGBUIEX-BDJLRTHQSA-N 1 0 434.148 3.580 50 30 IHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH2+]C3CCN(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000252694382 569210929 /nfs/dbraw/zinc/21/09/29/569210929.db2.gz JVWNUKZYBNZUFV-OHUMUTJISA-N 1 0 438.612 3.768 50 30 biogenic IHEARO COc1cc2c(cc1OC)C[N@H+](C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]13)CC2 ZINC000082051641 569304848 /nfs/dbraw/zinc/30/48/48/569304848.db2.gz RVNNKVFSKICXBT-MXYJPJERSA-N 1 0 441.568 3.589 50 30 biogenic IHEARO O[C@@H](CON=C1c2ccccc2-c2ccccc21)C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000019891807 569331766 /nfs/dbraw/zinc/33/17/66/569331766.db2.gz BBNPWWIZHQZVIY-JOCHJYFZSA-N 1 0 427.548 3.615 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C)cc1 ZINC000020308036 569359414 /nfs/dbraw/zinc/35/94/14/569359414.db2.gz DGMJAHXAVALJEN-LJQANCHMSA-N 1 0 427.570 3.988 50 30 IHEARO COc1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020310016 569359842 /nfs/dbraw/zinc/35/98/42/569359842.db2.gz TZWUIZXLHLUMFL-QFIPXVFZSA-N 1 0 438.524 3.548 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2O)[C@@H]1c1cccc(OC)c1 ZINC000020310556 569360082 /nfs/dbraw/zinc/36/00/82/569360082.db2.gz MKHODBFJTVSKQH-QFIPXVFZSA-N 1 0 438.524 3.629 50 30 IHEARO O=S(=O)(c1cccc(Cl)c1)N1CC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096310048 569392670 /nfs/dbraw/zinc/39/26/70/569392670.db2.gz SPZISTBJUPIAQN-NRFANRHFSA-N 1 0 445.976 3.747 50 30 biogenic IHEARO Cc1cccc(N2CC[NH+](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 569461225 /nfs/dbraw/zinc/46/12/25/569461225.db2.gz SHJTXECRFVESAK-TWFFYWIISA-N 1 0 438.612 3.952 50 30 biogenic IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccncc1 ZINC000008836154 569478014 /nfs/dbraw/zinc/47/80/14/569478014.db2.gz FZFWLLJJBXJRHM-JBCNATCCSA-N 1 0 449.507 3.600 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccnc1 ZINC000008996686 569495728 /nfs/dbraw/zinc/49/57/28/569495728.db2.gz CSMRKJLGVHNMBT-MOBKVPTQSA-N 1 0 437.540 3.632 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccc(F)cc1 ZINC000009008159 569496183 /nfs/dbraw/zinc/49/61/83/569496183.db2.gz NDIBIGSHZRGCSM-GHNGSUTGSA-N 1 0 431.533 3.663 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccccc1F ZINC000009008394 569496192 /nfs/dbraw/zinc/49/61/92/569496192.db2.gz FDBQOFZWJHWMHR-MOBKVPTQSA-N 1 0 440.515 3.988 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009240932 569514656 /nfs/dbraw/zinc/51/46/56/569514656.db2.gz SVCJPLDVLLUMMU-YDJIHCHBSA-N 1 0 441.484 3.650 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009271624 569517816 /nfs/dbraw/zinc/51/78/16/569517816.db2.gz JBWFXDGNXRYDOV-MRJHHRETSA-N 1 0 440.927 3.888 50 30 IHEARO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C1CC1 ZINC000036316195 518310407 /nfs/dbraw/zinc/31/04/07/518310407.db2.gz SSUSMOACXSKKDM-OAQYLSRUSA-N 1 0 449.526 3.994 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C)o1 ZINC000102523206 520600873 /nfs/dbraw/zinc/60/08/73/520600873.db2.gz FMHWTLKYINHFSZ-SELCWUDQSA-N 1 0 431.558 3.815 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020263884 521267649 /nfs/dbraw/zinc/26/76/49/521267649.db2.gz PAHMRZCZFLEEBT-NRFANRHFSA-N 1 0 442.512 3.525 50 30 IHEARO CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CC[NH+](C)C ZINC000013427469 521590015 /nfs/dbraw/zinc/59/00/15/521590015.db2.gz JHGVTSHDOHGHOF-QFIPXVFZSA-N 1 0 438.524 3.542 50 30 IHEARO CN1CCN([C@H](C[NH2+]Cc2cn(CCC#N)nc2-c2ccccc2)c2cccs2)CC1 ZINC000022912744 523922285 /nfs/dbraw/zinc/92/22/85/523922285.db2.gz SNVVPHYTPRWJSX-JOCHJYFZSA-N 1 0 434.613 3.604 50 30 IHEARO O=C(C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000012429088 527672607 /nfs/dbraw/zinc/67/26/07/527672607.db2.gz WOPLFAPVKRXJGJ-IBGZPJMESA-N 1 0 449.334 3.544 50 30 IHEARO COc1cc(C=NNC(N)=[NH2+])ccc1OCc1c(C)c(C)c(Br)c(C)c1C ZINC000006766262 556103677 /nfs/dbraw/zinc/10/36/77/556103677.db2.gz ZRSVMHWJINSKDZ-PGGKNCGUSA-N 1 0 433.350 3.878 50 30 IHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000009437157 556292131 /nfs/dbraw/zinc/29/21/31/556292131.db2.gz PZGYSYLSHVZRCI-QFIPXVFZSA-N 1 0 438.524 3.567 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000016733162 556632292 /nfs/dbraw/zinc/63/22/92/556632292.db2.gz OVEJOYIGYFWVFK-HSZRJFAPSA-N 1 0 434.536 3.954 50 30 IHEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)n1 ZINC000013734579 556722431 /nfs/dbraw/zinc/72/24/31/556722431.db2.gz RRVYVCNAVAFPGJ-QFIPXVFZSA-N 1 0 436.556 3.747 50 30 IHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000061992859 556767198 /nfs/dbraw/zinc/76/71/98/556767198.db2.gz COBUSKWZMSWAPG-IRXCLELFSA-N 1 0 445.003 3.989 50 30 biogenic IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000019923261 556943929 /nfs/dbraw/zinc/94/39/29/556943929.db2.gz DXHODCNZCWMKAN-QFIPXVFZSA-N 1 0 438.524 3.624 50 30 IHEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000019938564 556952709 /nfs/dbraw/zinc/95/27/09/556952709.db2.gz KNCULBMFJRNXFR-OAQYLSRUSA-N 1 0 426.513 3.905 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccnc1 ZINC000019957354 556954849 /nfs/dbraw/zinc/95/48/49/556954849.db2.gz LGMGEKNUXNLDGK-QFIPXVFZSA-N 1 0 437.540 3.789 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1F ZINC000020149928 556990852 /nfs/dbraw/zinc/99/08/52/556990852.db2.gz DDNCQQTWZYUBPU-GOSISDBHSA-N 1 0 431.533 3.819 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccncc1 ZINC000020219840 556999878 /nfs/dbraw/zinc/99/98/78/556999878.db2.gz BPAFNMIAJWVRNE-OAQYLSRUSA-N 1 0 449.507 3.757 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cc(OC)ccc1OC ZINC000020265486 557004350 /nfs/dbraw/zinc/00/43/50/557004350.db2.gz VWZSMCZGBCXRKV-HXUWFJFHSA-N 1 0 444.553 3.685 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1OCC ZINC000020280650 557005409 /nfs/dbraw/zinc/00/54/09/557005409.db2.gz GHCTXPARFUKTDZ-HXUWFJFHSA-N 1 0 444.553 3.685 50 30 IHEARO C=C(C)Cn1nc(C)c(CCC(=O)N(CCOC)C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c1C ZINC000409414347 557109703 /nfs/dbraw/zinc/10/97/03/557109703.db2.gz PJYXOKZJPVWOKW-LADGPHEKSA-N 1 0 430.637 3.748 50 30 biogenic IHEARO CN(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000024147889 557139065 /nfs/dbraw/zinc/13/90/65/557139065.db2.gz VKBNBFPIOKXPLA-QFIPXVFZSA-N 1 0 433.508 3.639 50 30 IHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000101294003 557269614 /nfs/dbraw/zinc/26/96/14/557269614.db2.gz JRMVPEBCXLENMA-MOBKVPTQSA-N 1 0 438.499 3.764 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)cc1 ZINC000102553363 557358460 /nfs/dbraw/zinc/35/84/60/557358460.db2.gz DSEMJFSTWYFXNB-HOGKFDNTSA-N 1 0 437.540 3.634 50 30 IHEARO COc1cccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000102752270 557383118 /nfs/dbraw/zinc/38/31/18/557383118.db2.gz IXHZBAVCVOEAMV-MOBKVPTQSA-N 1 0 433.508 3.550 50 30 IHEARO O=C1c2ccccc2C(=O)N1CC#CCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019286873 563022530 /nfs/dbraw/zinc/02/25/30/563022530.db2.gz ZKPJKSHEVMZRLW-UHFFFAOYSA-N 1 0 449.554 3.693 50 30 IHEARO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([N@H+](C)Cc1cccc3ccccc31)C2 ZINC000014543119 568826300 /nfs/dbraw/zinc/82/63/00/568826300.db2.gz VVTIRBQSIFHLCJ-JOCHJYFZSA-N 1 0 444.579 3.684 50 30 IHEARO CN(C[C@H]1CCC[N@H+](CCc2ccccc2F)C1)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000015067526 568827914 /nfs/dbraw/zinc/82/79/14/568827914.db2.gz NUOGDASCMRWGCS-JOCHJYFZSA-N 1 0 436.571 3.975 50 30 IHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102701208 568888229 /nfs/dbraw/zinc/88/82/29/568888229.db2.gz NODOOUHVAZMGJF-MOBKVPTQSA-N 1 0 436.552 3.976 50 30 IHEARO CCCC[C@H]1CC(=O)O[C@]1(C)C(=O)C[n+]1cc(Br)cc(Br)c1 ZINC000001867920 568917030 /nfs/dbraw/zinc/91/70/30/568917030.db2.gz OEVAQCVDGBUIEX-ZBEGNZNMSA-N 1 0 434.148 3.580 50 30 IHEARO C=CCN1C(=O)c2ccc(C(=O)NC[C@@H](c3cccs3)[NH+]3CCC(C)CC3)cc2C1=O ZINC000014515182 569159243 /nfs/dbraw/zinc/15/92/43/569159243.db2.gz NZQOTSVWQPZKCX-FQEVSTJZSA-N 1 0 437.565 3.733 50 30 IHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)c1 ZINC000020149956 569336331 /nfs/dbraw/zinc/33/63/31/569336331.db2.gz MMHMUQNCWURWRA-FQEVSTJZSA-N 1 0 428.916 3.879 50 30 IHEARO Cc1c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)cnn1-c1ccccc1 ZINC000020149741 569336333 /nfs/dbraw/zinc/33/63/33/569336333.db2.gz MPUWYPHMMOJFSF-QHCPKHFHSA-N 1 0 444.535 3.629 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020171471 569354360 /nfs/dbraw/zinc/35/43/60/569354360.db2.gz JJRUZSIACDAMHE-FQEVSTJZSA-N 1 0 441.484 3.806 50 30 IHEARO COc1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020310019 569359873 /nfs/dbraw/zinc/35/98/73/569359873.db2.gz TZWUIZXLHLUMFL-JOCHJYFZSA-N 1 0 438.524 3.548 50 30 IHEARO COc1ccccc1CCC(=O)N1CC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096310023 569392562 /nfs/dbraw/zinc/39/25/62/569392562.db2.gz RKQUWLUUZMQFCD-RUZDIDTESA-N 1 0 433.556 3.873 50 30 biogenic IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cccs2)cc1 ZINC000008817455 569476938 /nfs/dbraw/zinc/47/69/38/569476938.db2.gz LQKMOLBBIOPLAP-YDJIHCHBSA-N 1 0 428.554 3.910 50 30 IHEARO CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000008818002 569476951 /nfs/dbraw/zinc/47/69/51/569476951.db2.gz KGQZIOKAOQLHNS-JBCNATCCSA-N 1 0 426.488 3.598 50 30 IHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1cccs1 ZINC000009046326 569498358 /nfs/dbraw/zinc/49/83/58/569498358.db2.gz RAOPWVQTHSSRIA-IBGZPJMESA-N 1 0 438.553 3.543 50 30 IHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(C)cc1 ZINC000009067715 569500038 /nfs/dbraw/zinc/50/00/38/569500038.db2.gz OUFPLJVDCFAKQP-HFEWCJDKSA-N 1 0 446.551 3.633 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000009122904 569504233 /nfs/dbraw/zinc/50/42/33/569504233.db2.gz ADVULEBIQBJQCD-SELCWUDQSA-N 1 0 434.323 3.762 50 30 IHEARO CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009234278 569513928 /nfs/dbraw/zinc/51/39/28/569513928.db2.gz MAPGDLJVZSPIOG-MOBKVPTQSA-N 1 0 439.531 3.655 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000009271263 569517748 /nfs/dbraw/zinc/51/77/48/569517748.db2.gz KZQAXPGGOIUPRJ-YDJIHCHBSA-N 1 0 444.553 3.529 50 30 IHEARO C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CC[NH+](CC)CC)cc1 ZINC000009271591 569517805 /nfs/dbraw/zinc/51/78/05/569517805.db2.gz BAOBBYTXZZYBIJ-MOBKVPTQSA-N 1 0 438.524 3.916 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009301998 569520768 /nfs/dbraw/zinc/52/07/68/569520768.db2.gz OGMUNBJEDVXXIL-WOOAAIBNSA-N 1 0 443.887 3.622 50 30 IHEARO N#Cc1c2c(sc1NC(=O)CC[N@@H+]1CCCN(Cc3ccc(C#N)cc3)CC1)CCCC2 ZINC000069948048 569525154 /nfs/dbraw/zinc/52/51/54/569525154.db2.gz NASNEJZRPFACRR-UHFFFAOYSA-N 1 0 447.608 3.907 50 30 IHEARO CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000009373920 569527120 /nfs/dbraw/zinc/52/71/20/569527120.db2.gz XJNMFTYTZCZDHK-QFIPXVFZSA-N 1 0 438.524 3.709 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009374876 569527212 /nfs/dbraw/zinc/52/72/12/569527212.db2.gz LJIRYUFNSCCBSG-MRJHHRETSA-N 1 0 437.496 3.667 50 30 IHEARO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)cc1 ZINC000102520732 520317791 /nfs/dbraw/zinc/31/77/91/520317791.db2.gz OLLYEWXPXUHWMU-JBCNATCCSA-N 1 0 426.488 3.598 50 30 IHEARO CCCC[C@H]1C[C@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O ZINC000002308884 521251693 /nfs/dbraw/zinc/25/16/93/521251693.db2.gz FKJYQVALTNFPEO-MEDUHNTESA-N 1 0 434.148 3.580 50 30 IHEARO COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(CCC[NH+](C)C)c4ncn3n2)cc1 ZINC000013592933 523367751 /nfs/dbraw/zinc/36/77/51/523367751.db2.gz UDHRJXLIUYMRIV-QRQIAZFYSA-N 1 0 449.559 3.597 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000102537754 523373558 /nfs/dbraw/zinc/37/35/58/523373558.db2.gz BPUNXADZRYOOPS-YDJIHCHBSA-N 1 0 428.916 3.640 50 30 IHEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009357140 556285114 /nfs/dbraw/zinc/28/51/14/556285114.db2.gz XFALMFBCIDWAGO-QKKBWIMNSA-N 1 0 440.927 3.803 50 30 IHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)N[C@@H]1CCCc2ccccc21 ZINC000032777060 556327544 /nfs/dbraw/zinc/32/75/44/556327544.db2.gz MANRKVSGJZEXHC-OAQYLSRUSA-N 1 0 439.629 3.778 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(N(C)C)cc1 ZINC000016735316 556632992 /nfs/dbraw/zinc/63/29/92/556632992.db2.gz IGQARBOPUAKMMR-JOCHJYFZSA-N 1 0 439.556 3.964 50 30 IHEARO COc1ccc(NC(=[NH2+])Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)cc1 ZINC000018120904 556684472 /nfs/dbraw/zinc/68/44/72/556684472.db2.gz VURAERUEFQROEA-UHFFFAOYSA-N 1 0 438.538 3.739 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(F)c2)cc1F ZINC000013735180 556721900 /nfs/dbraw/zinc/72/19/00/556721900.db2.gz KGUSBTFOHWDKFN-FQEVSTJZSA-N 1 0 430.451 3.503 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cccc(Cl)c1 ZINC000019880034 556936827 /nfs/dbraw/zinc/93/68/27/556936827.db2.gz VLQNWYOGFMIFEE-FQEVSTJZSA-N 1 0 442.899 3.599 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019972582 556956477 /nfs/dbraw/zinc/95/64/77/556956477.db2.gz WNQIJSDKGNLSOM-QFIPXVFZSA-N 1 0 438.524 3.542 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)cc1Cl ZINC000020168599 556994311 /nfs/dbraw/zinc/99/43/11/556994311.db2.gz AHVXEDQRXZIUKO-IBGZPJMESA-N 1 0 432.879 3.628 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020171442 556994814 /nfs/dbraw/zinc/99/48/14/556994814.db2.gz QXYVKBPGCMINBH-NRFANRHFSA-N 1 0 437.496 3.905 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)cc1 ZINC000020229972 557001786 /nfs/dbraw/zinc/00/17/86/557001786.db2.gz PPZJLXZYCRORPL-FQEVSTJZSA-N 1 0 426.538 3.843 50 30 IHEARO CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC ZINC000020234041 557002026 /nfs/dbraw/zinc/00/20/26/557002026.db2.gz ZNRTVWLYNZXSSP-FQEVSTJZSA-N 1 0 444.553 3.685 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccnc1 ZINC000020330204 557008517 /nfs/dbraw/zinc/00/85/17/557008517.db2.gz GJFACDHDAATRFU-UZUQRXQVSA-N 1 0 449.551 3.715 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(C)o1 ZINC000017179999 557033985 /nfs/dbraw/zinc/03/39/85/557033985.db2.gz ZWZZIYSQGXWCHM-GOSISDBHSA-N 1 0 431.558 3.972 50 30 IHEARO Nc1cc[n+](CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1 ZINC000025557979 557214179 /nfs/dbraw/zinc/21/41/79/557214179.db2.gz OFPCTGWJYHGHLD-NKFKGCMQSA-O 1 0 427.828 3.543 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000100191099 557246705 /nfs/dbraw/zinc/24/67/05/557246705.db2.gz RNKBLXUEHMLNRR-YAOQVBECSA-N 1 0 449.507 3.915 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102535647 557344793 /nfs/dbraw/zinc/34/47/93/557344793.db2.gz QHQKHTXYZWHJEZ-SADKCHQCSA-N 1 0 437.496 3.667 50 30 IHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000102537771 557345938 /nfs/dbraw/zinc/34/59/38/557345938.db2.gz XXGYEONHNPWQQP-WOOAAIBNSA-N 1 0 427.570 3.867 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102510409 557349786 /nfs/dbraw/zinc/34/97/86/557349786.db2.gz MBMDUNVKKULJDI-MOBKVPTQSA-N 1 0 440.515 3.988 50 30 IHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccnc1 ZINC000009067610 568927506 /nfs/dbraw/zinc/92/75/06/568927506.db2.gz GHKDGPYLYOVATO-JOCHJYFZSA-N 1 0 437.540 3.565 50 30 biogenic IHEARO O=C(Oc1cccc(C=Nc2ccc(N3CC[NH2+]CC3)cc2)c1)c1ccc2c(c1)OCO2 ZINC000252621689 569201730 /nfs/dbraw/zinc/20/17/30/569201730.db2.gz NEQPSVQNMKXVBY-UHFFFAOYSA-N 1 0 429.476 3.795 50 30 IHEARO C[C@@H]1CC[C@@H]2[C@H](C[NH+]3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@H]13 ZINC000253487716 569283068 /nfs/dbraw/zinc/28/30/68/569283068.db2.gz ONGHYEJNIVIJGS-KCTOCKSFSA-N 1 0 445.003 3.987 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(OC)c1 ZINC000020188346 569355664 /nfs/dbraw/zinc/35/56/64/569355664.db2.gz KTCZCMIYCYQKMW-QFIPXVFZSA-N 1 0 438.524 3.624 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020228607 569356975 /nfs/dbraw/zinc/35/69/75/569356975.db2.gz IFKIAHBIBDBCNB-JOCHJYFZSA-N 1 0 438.524 3.622 50 30 IHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH+]3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@H]1C2 ZINC000059409676 569461202 /nfs/dbraw/zinc/46/12/02/569461202.db2.gz COBUSKWZMSWAPG-NMVSFQQOSA-N 1 0 445.003 3.989 50 30 biogenic IHEARO COc1cc2c(cc1OC)C[N@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]31)CC2 ZINC000008763179 569474390 /nfs/dbraw/zinc/47/43/90/569474390.db2.gz YZFORQMYRJBQOB-CTOFGAMHSA-N 1 0 441.568 3.587 50 30 biogenic IHEARO CCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000008837950 569478252 /nfs/dbraw/zinc/47/82/52/569478252.db2.gz POCMJFXEIIEEAA-WOOAAIBNSA-N 1 0 443.569 3.532 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1cccnc1 ZINC000008838350 569478363 /nfs/dbraw/zinc/47/83/63/569478363.db2.gz AOCIQALVMANBDT-MRJHHRETSA-N 1 0 449.507 3.600 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008901069 569484264 /nfs/dbraw/zinc/48/42/64/569484264.db2.gz KMSKEGQLNCURIU-JBCNATCCSA-N 1 0 437.496 3.748 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F ZINC000009008746 569496308 /nfs/dbraw/zinc/49/63/08/569496308.db2.gz RGDKCFSWJLCDPR-JBCNATCCSA-N 1 0 426.488 3.598 50 30 IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)cc1 ZINC000009240299 569514602 /nfs/dbraw/zinc/51/46/02/569514602.db2.gz DBGRHOOERYYDRB-NHFXJNLRSA-N 1 0 426.538 3.686 50 30 IHEARO C=CCN1C2=C(C(=O)N(CC[NH+]3CCCCC3)C2)[C@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000035834578 518855537 /nfs/dbraw/zinc/85/55/37/518855537.db2.gz AJXKCEWLUXCMOP-FQEVSTJZSA-N 1 0 448.489 3.540 50 30 IHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1ccc(F)c(F)c1F ZINC000032777009 519175946 /nfs/dbraw/zinc/17/59/46/519175946.db2.gz ZKDABMFQVSEPFF-UHFFFAOYSA-N 1 0 439.507 3.641 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 ZINC000009334841 520652358 /nfs/dbraw/zinc/65/23/58/520652358.db2.gz KCBSTCSDWREXNS-JBCNATCCSA-N 1 0 426.488 3.598 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(OC)cc1 ZINC000009271610 520653975 /nfs/dbraw/zinc/65/39/75/520653975.db2.gz SVOLWZTWELNKMG-LFVOPCPISA-N 1 0 443.569 3.532 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000006785153 520654470 /nfs/dbraw/zinc/65/44/70/520654470.db2.gz GQNXQXCOHQVUOP-JBCNATCCSA-N 1 0 426.513 3.830 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccc(F)cc1 ZINC000020149930 520659018 /nfs/dbraw/zinc/65/90/18/520659018.db2.gz OMVBDXVCJUNQMK-GOSISDBHSA-N 1 0 431.533 3.819 50 30 IHEARO COc1cc2c(cc1O)CC[N@H+](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 523021197 /nfs/dbraw/zinc/02/11/97/523021197.db2.gz LKNRIAFOBSDUTE-AVWLOEFTSA-N 1 0 441.568 3.847 50 30 biogenic IHEARO C[C@H](C[N@H+](C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12)[C@@H](O)c1ccccc1 ZINC000012870363 524296884 /nfs/dbraw/zinc/29/68/84/524296884.db2.gz UIRJEEIPORNOGR-BSEQINKYSA-N 1 0 427.585 3.815 50 30 biogenic IHEARO COc1ccccc1[C@@H]1C(C(=O)c2c[nH]c3ccccc23)=C(O)C(=O)N1CCC[NH+](C)C ZINC000013683746 524747805 /nfs/dbraw/zinc/74/78/05/524747805.db2.gz NJNWMBTYQKDWDU-JOCHJYFZSA-N 1 0 433.508 3.707 50 30 IHEARO Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccncc1 ZINC000013569862 525370333 /nfs/dbraw/zinc/37/03/33/525370333.db2.gz ZQQQAMOKGLXOSW-QFIPXVFZSA-N 1 0 437.540 3.565 50 30 IHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)ccc1OCC(C)C ZINC000013451484 526199906 /nfs/dbraw/zinc/19/99/06/526199906.db2.gz XHGILBMVFLBGQU-JOCHJYFZSA-N 1 0 437.540 3.565 50 30 IHEARO Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C[NH2+]CCCc1[nH]nc(N)c1C#N ZINC000012690723 526287360 /nfs/dbraw/zinc/28/73/60/526287360.db2.gz XYTKZKAJZUAGKA-UHFFFAOYSA-N 1 0 432.359 3.754 50 30 IHEARO Cc1ncc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)n1 ZINC000013689963 527222807 /nfs/dbraw/zinc/22/28/07/527222807.db2.gz MKNFJZJYIWKIPC-GOSISDBHSA-N 1 0 449.338 3.540 50 30 IHEARO C=CCNC(=O)N(Cc1cccc(C)c1)c1ccc(CC(=O)NCC[NH+]2CCCC2)cc1 ZINC000034680142 555813454 /nfs/dbraw/zinc/81/34/54/555813454.db2.gz WNPCKIIZJUZOLT-UHFFFAOYSA-N 1 0 434.584 3.652 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)cc1F ZINC000015228444 556512785 /nfs/dbraw/zinc/51/27/85/556512785.db2.gz GYNYCLXIHBSWGC-FQEVSTJZSA-N 1 0 430.451 3.503 50 30 IHEARO CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000016729158 556631095 /nfs/dbraw/zinc/63/10/95/556631095.db2.gz WORVYGTVXHCKOS-QFIPXVFZSA-N 1 0 440.515 3.927 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(F)c2)cc1F ZINC000013735177 556721874 /nfs/dbraw/zinc/72/18/74/556721874.db2.gz KGUSBTFOHWDKFN-HXUWFJFHSA-N 1 0 430.451 3.503 50 30 IHEARO C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)Nc1cccc(Cl)c1N1CCOCC1 ZINC000078714350 556735248 /nfs/dbraw/zinc/73/52/48/556735248.db2.gz UXLZNBXVHNXRPG-UHFFFAOYSA-N 1 0 441.963 3.644 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000019358602 556745662 /nfs/dbraw/zinc/74/56/62/556745662.db2.gz XHZVWFCIJALMSH-NRFANRHFSA-N 1 0 426.488 3.673 50 30 IHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1C1=Cc2ccccc2OC1 ZINC000019861492 556933707 /nfs/dbraw/zinc/93/37/07/556933707.db2.gz MEVTVXTTWOZENM-NRFANRHFSA-N 1 0 438.911 3.583 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020135703 556988386 /nfs/dbraw/zinc/98/83/86/556988386.db2.gz HMHNDEIAMMKEAN-OAQYLSRUSA-N 1 0 437.496 3.905 50 30 IHEARO COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020149831 556990884 /nfs/dbraw/zinc/99/08/84/556990884.db2.gz VHWOURYEAJCLLM-QFIPXVFZSA-N 1 0 434.492 3.971 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccco1 ZINC000020290433 557005729 /nfs/dbraw/zinc/00/57/29/557005729.db2.gz XSGYZAHRSIXGKM-OPAMFIHVSA-N 1 0 438.524 3.913 50 30 IHEARO CCN=C(Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000100651718 557267563 /nfs/dbraw/zinc/26/75/63/557267563.db2.gz TVKZVEKQFUXAHP-QGZVFWFLSA-N 1 0 431.901 3.731 50 30 IHEARO C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccc3F)ccc2O1 ZINC000102735338 557372896 /nfs/dbraw/zinc/37/28/96/557372896.db2.gz MHEYQQHXVLVCBM-CBLITQMPSA-N 1 0 438.499 3.523 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1 ZINC000102877260 557406761 /nfs/dbraw/zinc/40/67/61/557406761.db2.gz NFLDQAUQLGNALL-LFVOPCPISA-N 1 0 427.570 3.914 50 30 IHEARO C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1 ZINC000016752556 568830261 /nfs/dbraw/zinc/83/02/61/568830261.db2.gz GUYKIKWAUHJQEX-QFIPXVFZSA-N 1 0 436.483 3.994 50 30 IHEARO COc1ccc(/C=N/OCC(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)cc1 ZINC000001764925 568905787 /nfs/dbraw/zinc/90/57/87/568905787.db2.gz NMSNGTHWQGKAJU-WYMPLXKRSA-N 1 0 426.542 3.777 50 30 IHEARO Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(C)cc1 ZINC000020219514 569356846 /nfs/dbraw/zinc/35/68/46/569356846.db2.gz NNWXTCKGUZVPSF-JOCHJYFZSA-N 1 0 446.551 3.790 50 30 IHEARO O=C(NCc1ccco1)N1CCC2(CC1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000096309705 569392282 /nfs/dbraw/zinc/39/22/82/569392282.db2.gz CDBLOVUXMHKADV-UHFFFAOYSA-N 1 0 430.512 3.855 50 30 biogenic IHEARO COc1ccc(C(=O)N2CC[C@@]3(C2)Nc2cccnc2[NH+]=C3NCc2ccccc2)cc1F ZINC000096309966 569392438 /nfs/dbraw/zinc/39/24/38/569392438.db2.gz JPYODCOQIFZNGK-VWLOTQADSA-N 1 0 445.498 3.950 50 30 biogenic IHEARO Cc1cccc(C(=O)N2CCC[N@H+](CCC(=O)Nc3sc4c(c3C#N)CCC4)CC2)c1 ZINC000029851385 569435481 /nfs/dbraw/zinc/43/54/81/569435481.db2.gz WDHKKJMXXPUDSU-UHFFFAOYSA-N 1 0 436.581 3.594 50 30 IHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]C1CCN(Cc2ccccc2)CC1 ZINC000008790388 569476061 /nfs/dbraw/zinc/47/60/61/569476061.db2.gz JVWNUKZYBNZUFV-YYDHDOSDSA-N 1 0 438.612 3.768 50 30 biogenic IHEARO C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000008901106 569484260 /nfs/dbraw/zinc/48/42/60/569484260.db2.gz XEFBMOBEGUPPQZ-AYWGPLOBSA-N 1 0 434.536 3.933 50 30 IHEARO COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000008988178 569494913 /nfs/dbraw/zinc/49/49/13/569494913.db2.gz LUJJYZDACSSRHS-HOGKFDNTSA-N 1 0 434.492 3.815 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000009302142 569520764 /nfs/dbraw/zinc/52/07/64/569520764.db2.gz KOPDRXHTKZKFKO-LFVOPCPISA-N 1 0 449.334 3.985 50 30 IHEARO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036313026 518982854 /nfs/dbraw/zinc/98/28/54/518982854.db2.gz KEVMWGWPMNVMEW-QFIPXVFZSA-N 1 0 443.588 3.734 50 30 IHEARO C=CCn1cnnc1SCC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000014640203 519284593 /nfs/dbraw/zinc/28/45/93/519284593.db2.gz NNUSZUBAYMYYAE-UHFFFAOYSA-N 1 0 448.596 3.517 50 30 IHEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([N@H+](C)Cc1nc3ccccc3s1)C2 ZINC000014753268 519286687 /nfs/dbraw/zinc/28/66/87/519286687.db2.gz CVBSOULCVRPCQO-QGZVFWFLSA-N 1 0 435.597 3.904 50 30 IHEARO CC[NH+](CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3 ZINC000012140883 520639255 /nfs/dbraw/zinc/63/92/55/520639255.db2.gz YKIYFXIJKHRIOV-UHFFFAOYSA-N 1 0 436.537 3.928 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)cc1 ZINC000012438458 520657620 /nfs/dbraw/zinc/65/76/20/520657620.db2.gz MLCNVOJRTLKANY-JOCHJYFZSA-N 1 0 438.524 3.629 50 30 IHEARO Cc1cc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)ccc1OCC(C)C ZINC000013451488 526199959 /nfs/dbraw/zinc/19/99/59/526199959.db2.gz XHGILBMVFLBGQU-QFIPXVFZSA-N 1 0 437.540 3.565 50 30 IHEARO N#Cc1ccc(OC[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022804660 526675737 /nfs/dbraw/zinc/67/57/37/526675737.db2.gz PLIYSHLLWGTRBD-RUZDIDTESA-N 1 0 427.548 3.705 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)cc1 ZINC000016699792 556629472 /nfs/dbraw/zinc/62/94/72/556629472.db2.gz MJYWBTHODORLSR-OAQYLSRUSA-N 1 0 426.488 3.754 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3cccc(OCC)c3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000016733790 556632457 /nfs/dbraw/zinc/63/24/57/556632457.db2.gz PDVZHJLKCIPEOB-JOCHJYFZSA-N 1 0 438.524 3.624 50 30 IHEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000061992860 556767002 /nfs/dbraw/zinc/76/70/02/556767002.db2.gz COBUSKWZMSWAPG-KAVBHCITSA-N 1 0 445.003 3.989 50 30 biogenic IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1OC ZINC000019771401 556913049 /nfs/dbraw/zinc/91/30/49/556913049.db2.gz HJUWBOSFWNIAKW-QFIPXVFZSA-N 1 0 438.524 3.624 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1OC ZINC000019938579 556952671 /nfs/dbraw/zinc/95/26/71/556952671.db2.gz BKXSALSVHQFMNZ-QFIPXVFZSA-N 1 0 438.524 3.542 50 30 IHEARO CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020057703 556975364 /nfs/dbraw/zinc/97/53/64/556975364.db2.gz CHUOPEDPUREZJS-OAQYLSRUSA-N 1 0 426.488 3.754 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1F ZINC000020149927 556990973 /nfs/dbraw/zinc/99/09/73/556990973.db2.gz DDNCQQTWZYUBPU-SFHVURJKSA-N 1 0 431.533 3.819 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccco1 ZINC000020290427 557005713 /nfs/dbraw/zinc/00/57/13/557005713.db2.gz XSGYZAHRSIXGKM-KSFYIVLOSA-N 1 0 438.524 3.913 50 30 IHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2O)[C@H]1c1ccncc1 ZINC000020309977 557007136 /nfs/dbraw/zinc/00/71/36/557007136.db2.gz OCPRRIXBDBTTBO-JOCHJYFZSA-N 1 0 437.540 3.714 50 30 IHEARO Cc1nc2c(cnn2-c2ccc(F)cc2)c(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1 ZINC000048365886 557075035 /nfs/dbraw/zinc/07/50/35/557075035.db2.gz WPLQFYRRQALZDG-UHFFFAOYSA-N 1 0 441.514 3.847 50 30 IHEARO CC[NH+]=C(NCc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000100074324 557228022 /nfs/dbraw/zinc/22/80/22/557228022.db2.gz MBLRGJZEPDZPRE-GOSISDBHSA-N 1 0 445.928 3.600 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(F)cc1 ZINC000102542610 557348388 /nfs/dbraw/zinc/34/83/88/557348388.db2.gz CIUVMKFDAHHRAB-HOGKFDNTSA-N 1 0 440.515 3.906 50 30 IHEARO CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)cc1 ZINC000102560229 557358981 /nfs/dbraw/zinc/35/89/81/557358981.db2.gz JJGIUEABQOUDIC-HOGKFDNTSA-N 1 0 437.540 3.634 50 30 IHEARO COc1ccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102744868 557377655 /nfs/dbraw/zinc/37/76/55/557377655.db2.gz RSNISNYLXGMGJT-MOBKVPTQSA-N 1 0 433.508 3.550 50 30 IHEARO Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)s1 ZINC000102932596 557413089 /nfs/dbraw/zinc/41/30/89/557413089.db2.gz DYHSHCNEQQRDRU-HVESIFNPSA-N 1 0 433.961 3.787 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)o2)cc1Cl ZINC000102931812 557413107 /nfs/dbraw/zinc/41/31/07/557413107.db2.gz NNKHEQQGXMUUAR-LFVOPCPISA-N 1 0 432.904 3.623 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000017145960 563021396 /nfs/dbraw/zinc/02/13/96/563021396.db2.gz VWIXGHRUCAKUCY-HXUWFJFHSA-N 1 0 428.916 3.797 50 30 IHEARO C=CCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169679413 568991138 /nfs/dbraw/zinc/99/11/38/568991138.db2.gz VJNQDKWAOBBWBM-GGAORHGYSA-N 1 0 425.960 3.514 50 30 IHEARO COc1ccc2[nH]c3c(nc(C)n(/N=C/c4ccc(OC)c(C[NH+]5CCCC5)c4)c3=O)c2c1 ZINC000002238088 569212234 /nfs/dbraw/zinc/21/22/34/569212234.db2.gz CLCRDBUASVXZOS-VULFUBBASA-N 1 0 445.523 3.681 50 30 IHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1OC ZINC000020150205 569336313 /nfs/dbraw/zinc/33/63/13/569336313.db2.gz DHMTWZHPOHINNL-IBGZPJMESA-N 1 0 443.569 3.689 50 30 IHEARO Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000020310069 569359883 /nfs/dbraw/zinc/35/98/83/569359883.db2.gz LIYVIZGLGQHEQA-NRFANRHFSA-N 1 0 426.488 3.678 50 30 IHEARO O=S(=O)(c1cccs1)N1CCC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096309845 569392485 /nfs/dbraw/zinc/39/24/85/569392485.db2.gz AKDTULQUXNRHTN-HXUWFJFHSA-N 1 0 431.587 3.545 50 30 biogenic IHEARO Cc1cccc(N2CC[NH+](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 569461231 /nfs/dbraw/zinc/46/12/31/569461231.db2.gz HBYHOCYVPJTQJN-YCLOWJFKSA-N 1 0 438.612 3.951 50 30 biogenic IHEARO COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CC[NH+](C)C)[C@H]3c3ccc(F)cc3)oc21 ZINC000008837490 569478212 /nfs/dbraw/zinc/47/82/12/569478212.db2.gz ACMWODPQKUSPPV-NHFXJNLRSA-N 1 0 438.455 3.564 50 30 IHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 ZINC000008837289 569478242 /nfs/dbraw/zinc/47/82/42/569478242.db2.gz CQZOSDAWZXTKBQ-WOOAAIBNSA-N 1 0 443.341 3.823 50 30 IHEARO COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008996617 569495737 /nfs/dbraw/zinc/49/57/37/569495737.db2.gz VCFYQZYEMCKKTM-HOGKFDNTSA-N 1 0 436.552 3.976 50 30 IHEARO C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](CC)CC)c1 ZINC000009073854 569500161 /nfs/dbraw/zinc/50/01/61/569500161.db2.gz BBPZYSAJLVXLBV-HOGKFDNTSA-N 1 0 438.524 3.998 50 30 IHEARO COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000009235181 569514095 /nfs/dbraw/zinc/51/40/95/569514095.db2.gz NKHLHXVVNFZARR-YDJIHCHBSA-N 1 0 428.916 3.722 50 30 IHEARO CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)cc1Cl ZINC000009241565 569514725 /nfs/dbraw/zinc/51/47/25/569514725.db2.gz YLIDAHRCBPAUET-SFHVURJKSA-N 1 0 434.945 3.940 50 30 IHEARO CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)cc1 ZINC000009313436 569521954 /nfs/dbraw/zinc/52/19/54/569521954.db2.gz KUAXYFMVSHIZEV-QFIPXVFZSA-N 1 0 437.540 3.646 50 30 IHEARO