smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102536948 523377957 /nfs/dbraw/zinc/37/79/57/523377957.db2.gz IBVXAYVZLGKSLE-JBCNATCCSA-N 0 1 435.432 3.624 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2)c1 ZINC000009068238 525783654 /nfs/dbraw/zinc/78/36/54/525783654.db2.gz IUUFXIBXPCWDEI-JOCHJYFZSA-N 0 1 430.460 3.877 50 30 IHEAMN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Cl)c1 ZINC000012323650 527607440 /nfs/dbraw/zinc/60/74/40/527607440.db2.gz QDRDOSLZZKOHMO-FQEVSTJZSA-N 0 1 436.899 3.864 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1 ZINC000006456817 556088914 /nfs/dbraw/zinc/08/89/14/556088914.db2.gz OIGHNPWKTBTVSG-FQEVSTJZSA-N 0 1 434.473 3.693 50 30 IHEAMN COc1ccc(C=Nn2c(=S)[nH]nc2C(F)F)cc1COCC(F)(F)C(F)F ZINC000002789882 556139392 /nfs/dbraw/zinc/13/93/92/556139392.db2.gz IRHZSCJSNMKRCP-RREIPUBJSA-N 0 1 428.358 3.812 50 30 IHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000008744012 556208488 /nfs/dbraw/zinc/20/84/88/556208488.db2.gz XPHKUKXNMLBIOC-NHFXJNLRSA-N 0 1 428.916 3.722 50 30 IHEAMN COc1ccc(/C=N/N=C2\NC(=O)C(Cc3cccc(C(F)(F)F)c3)S2)cc1OC ZINC000009090568 556246086 /nfs/dbraw/zinc/24/60/86/556246086.db2.gz CTKXFKYEFIVIMC-SCWWFSKWSA-N 0 1 437.443 3.887 50 30 IHEAMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000015837157 556556109 /nfs/dbraw/zinc/55/61/09/556556109.db2.gz SOXGLHRVEKFJKA-WNSKOXEYSA-N 0 1 442.471 3.889 50 30 IHEAMN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000015880061 556560637 /nfs/dbraw/zinc/56/06/37/556560637.db2.gz VQZRULHHMFSWGP-GCJKJVERSA-N 0 1 435.476 3.524 50 30 IHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(CC)cc2)cc1 ZINC000016733159 556632286 /nfs/dbraw/zinc/63/22/86/556632286.db2.gz OVEJOYIGYFWVFK-QHCPKHFHSA-N 0 1 434.536 3.954 50 30 IHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1C ZINC000017138291 556669430 /nfs/dbraw/zinc/66/94/30/556669430.db2.gz LMRXIYALCUKKBL-JOCHJYFZSA-N 0 1 437.540 3.709 50 30 IHEAMN CC[NH+]1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C\c2cn(C)c4ccc(OC)cc24)O3)CC1 ZINC000022935530 557052500 /nfs/dbraw/zinc/05/25/00/557052500.db2.gz PXAKFQLECZAJBQ-ZMOGYAJESA-N 0 1 447.535 3.646 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(O)c2)cc1F ZINC000009472339 557146974 /nfs/dbraw/zinc/14/69/74/557146974.db2.gz XLNZJZODMFHODU-NRFANRHFSA-N 0 1 434.423 3.713 50 30 IHEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Br)cc2)o1 ZINC000101069872 557223394 /nfs/dbraw/zinc/22/33/94/557223394.db2.gz YQCTWRHSFARBKJ-IBOXJLQUSA-N 0 1 440.253 3.767 50 30 IHEAMN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1F ZINC000102597338 557357542 /nfs/dbraw/zinc/35/75/42/557357542.db2.gz LDMSSYDOCFNOSS-LFVOPCPISA-N 0 1 432.517 3.658 50 30 IHEAMN CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(OC)c2)s1 ZINC000102598916 557357831 /nfs/dbraw/zinc/35/78/31/557357831.db2.gz CFOWPKMQTMUQJV-IDTYTIONSA-N 0 1 443.506 3.878 50 30 IHEAMN CN(C)[C@@H](CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccncc1)c1cccs1 ZINC000102708625 557367567 /nfs/dbraw/zinc/36/75/67/557367567.db2.gz QZBSMSJCJYZMNL-ACZWGRGYSA-N 0 1 433.533 3.868 50 30 IHEAMN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102725752 557369909 /nfs/dbraw/zinc/36/99/09/557369909.db2.gz KCJHJWQJYOXBJW-WOOAAIBNSA-N 0 1 435.392 3.526 50 30 IHEAMN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000102711744 557373722 /nfs/dbraw/zinc/37/37/22/557373722.db2.gz MRGNCLFJPOMYFR-MRJHHRETSA-N 0 1 426.488 3.596 50 30 IHEAMN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Cl)c1 ZINC000102742121 557376379 /nfs/dbraw/zinc/37/63/79/557376379.db2.gz QBANIRQJERJLRF-YDJIHCHBSA-N 0 1 436.899 3.707 50 30 IHEAMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102771366 557381733 /nfs/dbraw/zinc/38/17/33/557381733.db2.gz XOTNVCWDHJNBHT-CTVAMRBASA-N 0 1 431.444 3.931 50 30 IHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102803425 557385530 /nfs/dbraw/zinc/38/55/30/557385530.db2.gz CFQSETHYORABNB-HOGKFDNTSA-N 0 1 449.482 3.933 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102803915 557386025 /nfs/dbraw/zinc/38/60/25/557386025.db2.gz KQTBMMPVKISBTQ-WOOAAIBNSA-N 0 1 435.392 3.526 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000102804645 557386486 /nfs/dbraw/zinc/38/64/86/557386486.db2.gz RWNIKUIKNBHXKZ-MOBKVPTQSA-N 0 1 446.434 3.614 50 30 IHEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102800275 557390184 /nfs/dbraw/zinc/39/01/84/557390184.db2.gz WRHRYLDKCZSFHV-FPUHYBSFSA-N 0 1 442.855 3.849 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102800647 557390582 /nfs/dbraw/zinc/39/05/82/557390582.db2.gz AZLNXSPQGZYYTR-GROYHEBESA-N 0 1 437.433 3.686 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000102876148 557402175 /nfs/dbraw/zinc/40/21/75/557402175.db2.gz TUOBQEJGGJSZON-SELCWUDQSA-N 0 1 430.298 3.907 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1OC ZINC000102888972 557405092 /nfs/dbraw/zinc/40/50/92/557405092.db2.gz BKEJHNPKULJVKJ-MRJHHRETSA-N 0 1 425.481 3.551 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccncc1 ZINC000103880116 557442101 /nfs/dbraw/zinc/44/21/01/557442101.db2.gz QXJDVAMECRCRSW-HOGKFDNTSA-N 0 1 438.524 3.883 50 30 IHEAMN O=S(=O)(c1cccc(F)c1)N1CCC[C@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309849 557776801 /nfs/dbraw/zinc/77/68/01/557776801.db2.gz ZSOGBPNPGIZKMN-JOCHJYFZSA-N 0 1 443.548 3.623 50 30 IHEAMN COc1ccc(NC2=C[C@@](C)(O)[C@@H](C(C)=O)[C@@H](c3ccc4c(c3)OCO4)C2C(C)=O)cc1 ZINC000001087477 562920367 /nfs/dbraw/zinc/92/03/67/562920367.db2.gz DXWPMPKRONMHRN-CCDWMCETSA-N 0 1 437.492 3.823 50 30 IHEAMN CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1 ZINC000002231989 562926476 /nfs/dbraw/zinc/92/64/76/562926476.db2.gz DAHPHPMNHHUKHJ-SFHVURJKSA-N 0 1 446.530 3.619 50 30 IHEAMN CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)c(C#N)c1C ZINC000009308280 562969221 /nfs/dbraw/zinc/96/92/21/562969221.db2.gz KIQCZVXDRJVCBW-UHFFFAOYSA-N 0 1 427.511 3.621 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)cc1 ZINC000000978061 568648529 /nfs/dbraw/zinc/64/85/29/568648529.db2.gz RXAPHUQBSQWGHD-QFIPXVFZSA-N 0 1 447.491 3.569 50 30 IHEAMN N#Cc1cc2c(nc1N1CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4ccc(Cl)cc43)CC1)CCCC2 ZINC000032100310 568780496 /nfs/dbraw/zinc/78/04/96/568780496.db2.gz JVUGEEUTLOCLEO-JOCHJYFZSA-N 0 1 449.942 3.915 50 30 IHEAMN C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3CC)C2=O)cc(OCC)c1O ZINC000009311403 568818251 /nfs/dbraw/zinc/81/82/51/568818251.db2.gz PFKMIAYMCCOEGR-AQTBWJFISA-N 0 1 436.533 3.913 50 30 IHEAMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006445143 568907334 /nfs/dbraw/zinc/90/73/34/568907334.db2.gz ZSNLPLWDZPKHME-HXUWFJFHSA-N 0 1 433.395 3.907 50 30 IHEAMN C=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169679414 568991122 /nfs/dbraw/zinc/99/11/22/568991122.db2.gz VJNQDKWAOBBWBM-GMAHTHKFSA-N 0 1 425.960 3.514 50 30 IHEAMN CN1CCC(N(c2ccccc2)S(=O)(=O)c2ccc(C#N)c(Br)c2)CC1 ZINC000225713690 569407465 /nfs/dbraw/zinc/40/74/65/569407465.db2.gz CHCZAOQSBJEEMR-UHFFFAOYSA-N 0 1 434.359 3.610 50 30 IHEAMN COc1cc(CC/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\O)ccc1O ZINC000008762727 569474333 /nfs/dbraw/zinc/47/43/33/569474333.db2.gz PDDZKGZVBBHUEO-FLVDCRJSSA-N 0 1 428.485 3.520 50 30 biogenic IHEAMN COc1ccc(-c2nc(NCc3ccc(OC(F)F)c(OC)c3)[nH]c(=O)c2C#N)cc1 ZINC000040130009 569490210 /nfs/dbraw/zinc/49/02/10/569490210.db2.gz UZZLDMGDBLGCHF-UHFFFAOYSA-N 0 1 428.395 3.952 50 30 IHEAMN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000009177482 569509742 /nfs/dbraw/zinc/50/97/42/569509742.db2.gz MJCLKYXWVGEFHZ-MRJHHRETSA-N 0 1 440.927 3.888 50 30 IHEAMN COc1ccc2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)[nH]c2c1 ZINC000009198831 569511097 /nfs/dbraw/zinc/51/10/97/569511097.db2.gz FTMGPZZLDQMXLV-MRXNPFEDSA-N 0 1 439.541 3.771 50 30 IHEAMN N#Cc1ccccc1NC(=O)CSc1nc(-c2cc(Br)ccc2O)n[nH]1 ZINC000009227717 569513546 /nfs/dbraw/zinc/51/35/46/569513546.db2.gz VBSPLJLFJOERDZ-UHFFFAOYSA-N 0 1 430.287 3.542 50 30 IHEAMN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1F ZINC000009331674 569523080 /nfs/dbraw/zinc/52/30/80/569523080.db2.gz PTEBZMTYPSNBPC-LJQANCHMSA-N 0 1 432.517 3.814 50 30 IHEAMN COc1ccc(CC(=N)NOC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1OC ZINC000009380203 569527879 /nfs/dbraw/zinc/52/78/79/569527879.db2.gz FYZRLNMIXKEKJU-NSHDSACASA-N 0 1 427.284 3.836 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)c1 ZINC000009428382 569533557 /nfs/dbraw/zinc/53/35/57/569533557.db2.gz AJVCNTGFRLNDLU-FQEVSTJZSA-N 0 1 434.404 3.975 50 30 IHEAMN COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2OC)cc1 ZINC000009632523 569554022 /nfs/dbraw/zinc/55/40/22/569554022.db2.gz GRROGJRMSKYSJW-UHFFFAOYSA-N 0 1 437.477 3.629 50 30 IHEAMN COc1ccc(C2=C(N3CCC(C(N)=O)(N4CCCCC4)CC3)c3ccccc3C2=O)cc1 ZINC000020852372 569587162 /nfs/dbraw/zinc/58/71/62/569587162.db2.gz FLBXJQUELCZDSV-UHFFFAOYSA-N 0 1 445.563 3.566 50 30 IHEAMN C=CCOc1c(Br)cc([C@@H]2NC(=N)Nc3nc4ccccc4n32)cc1OCC ZINC000012520455 519003320 /nfs/dbraw/zinc/00/33/20/519003320.db2.gz NAABBTLYBACISY-GOSISDBHSA-N 0 1 442.317 3.859 50 30 IHEAMN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000009019899 522918593 /nfs/dbraw/zinc/91/85/93/522918593.db2.gz MDJPLYHLSCUFHZ-OXQOHEQNSA-N 0 1 443.883 3.812 50 30 IHEAMN CCn1c(=O)c(C(=CC(=O)NCc2ccco2)NCc2ccco2)c(O)c2ccccc21 ZINC000100192780 523099667 /nfs/dbraw/zinc/09/96/67/523099667.db2.gz RGBQBZAZDUVYGL-NCELDCMTSA-N 0 1 433.464 3.609 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000095532308 523557937 /nfs/dbraw/zinc/55/79/37/523557937.db2.gz PPQUYEOKURODEI-QFIPXVFZSA-N 0 1 431.492 3.869 50 30 IHEAMN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccnc1 ZINC000013691441 524193175 /nfs/dbraw/zinc/19/31/75/524193175.db2.gz QHEFIXORMMQLKT-INIZCTEOSA-N 0 1 442.884 3.686 50 30 IHEAMN COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 ZINC000013388789 525779822 /nfs/dbraw/zinc/77/98/22/525779822.db2.gz BDEGNMPBXHCKHM-QXMHVHEDSA-N 0 1 438.509 3.711 50 30 IHEAMN Cc1nn(CCC#N)c(C)c1CCC(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000012852560 526274781 /nfs/dbraw/zinc/27/47/81/526274781.db2.gz BVBCQCRRIYYIEU-UHFFFAOYSA-N 0 1 427.980 3.780 50 30 IHEAMN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Cl)c1 ZINC000012323649 527607965 /nfs/dbraw/zinc/60/79/65/527607965.db2.gz QDRDOSLZZKOHMO-HXUWFJFHSA-N 0 1 436.899 3.864 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OC)c1 ZINC000004019582 555953137 /nfs/dbraw/zinc/95/31/37/555953137.db2.gz PSXZVRXTUAXLTB-IVZQSRNASA-N 0 1 437.492 3.633 50 30 IHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCOC)cc1OC ZINC000006784144 556103817 /nfs/dbraw/zinc/10/38/17/556103817.db2.gz FWFHVRROXUHREZ-OAQYLSRUSA-N 0 1 425.481 3.709 50 30 IHEAMN COc1ccc([N+](=O)[O-])cc1C=NN=c1nc(Nc2ccccc2)[nH]c(N2CCCC2)n1 ZINC000008386588 556162111 /nfs/dbraw/zinc/16/21/11/556162111.db2.gz SHYQDLIVBDIJEG-HYARGMPZSA-N 0 1 434.460 3.578 50 30 IHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3cccs3)ccc2O1 ZINC000008441625 556176806 /nfs/dbraw/zinc/17/68/06/556176806.db2.gz VXQFKJGCCBCXHX-JOTOCRJQSA-N 0 1 425.506 3.829 50 30 IHEAMN COc1c(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCCC3)n2)cccc1[N+](=O)[O-] ZINC000008702664 556201123 /nfs/dbraw/zinc/20/11/23/556201123.db2.gz HIKOPPIAPYHNDJ-HYARGMPZSA-N 0 1 434.460 3.578 50 30 IHEAMN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nncs2)ccc1O ZINC000008742791 556207618 /nfs/dbraw/zinc/20/76/18/556207618.db2.gz VJQLZSSQEGZCJN-SFHVURJKSA-N 0 1 437.477 3.734 50 30 IHEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Br)cc2)o1 ZINC000008987719 556238819 /nfs/dbraw/zinc/23/88/19/556238819.db2.gz ODQMTNJSUWMWRC-MRXNPFEDSA-N 0 1 440.253 3.923 50 30 IHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3cccnc3)ccc2O1 ZINC000028628009 556457342 /nfs/dbraw/zinc/45/73/42/556457342.db2.gz GGCCALMOMZYBBA-QRQCRPRQSA-N 0 1 427.460 3.579 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000015952849 556569038 /nfs/dbraw/zinc/56/90/38/556569038.db2.gz AFMUKYGHMBPTNZ-RWAHWCJQSA-N 0 1 449.503 3.776 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(O)cc2)cc1F ZINC000016736499 556633547 /nfs/dbraw/zinc/63/35/47/556633547.db2.gz 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30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)c(C)c1 ZINC000019928825 556946649 /nfs/dbraw/zinc/94/66/49/556946649.db2.gz LIYHPETVYDFFKN-QFIPXVFZSA-N 0 1 438.524 3.542 50 30 IHEAMN CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000020264563 557004271 /nfs/dbraw/zinc/00/42/71/557004271.db2.gz XVENGLWISXVCEO-FQEVSTJZSA-N 0 1 444.553 3.685 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009068302 557134973 /nfs/dbraw/zinc/13/49/73/557134973.db2.gz CVUSWDABROVLAF-JOCHJYFZSA-N 0 1 446.459 3.583 50 30 IHEAMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1 ZINC000017992953 557136918 /nfs/dbraw/zinc/13/69/18/557136918.db2.gz YAGSYHGEKNIZQH-JOCHJYFZSA-N 0 1 430.460 3.877 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000102537500 557346019 /nfs/dbraw/zinc/34/60/19/557346019.db2.gz NVACZRCMBGCJBW-MOBKVPTQSA-N 0 1 449.459 3.927 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2)c1 ZINC000102510598 557349828 /nfs/dbraw/zinc/34/98/28/557349828.db2.gz OVKQYXLUHCTDBP-MOBKVPTQSA-N 0 1 430.460 3.721 50 30 IHEAMN CN(C)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000102565085 557354432 /nfs/dbraw/zinc/35/44/32/557354432.db2.gz UEXLBCNLFQXHSK-JBCNATCCSA-N 0 1 447.447 3.876 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nnc(SC)s2)c1 ZINC000102575666 557354803 /nfs/dbraw/zinc/35/48/03/557354803.db2.gz KTJBPSLKZWPMGX-SXWSKBOKSA-N 0 1 445.547 3.956 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SC)s2)c1 ZINC000102575666 557354804 /nfs/dbraw/zinc/35/48/04/557354804.db2.gz KTJBPSLKZWPMGX-SXWSKBOKSA-N 0 1 445.547 3.956 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000102597584 557357434 /nfs/dbraw/zinc/35/74/34/557357434.db2.gz CNPRLWWSVSNLDZ-SELCWUDQSA-N 0 1 438.436 3.680 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000102597588 557357556 /nfs/dbraw/zinc/35/75/56/557357556.db2.gz CNPRLWWSVSNLDZ-GHNGSUTGSA-N 0 1 438.436 3.680 50 30 IHEAMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000102650443 557361364 /nfs/dbraw/zinc/36/13/64/557361364.db2.gz QOWBBKLGJYYQST-PNHZJWGWSA-N 0 1 442.471 3.733 50 30 IHEAMN CN(C)[C@H](CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1cccnc1)c1cccs1 ZINC000102706348 557366595 /nfs/dbraw/zinc/36/65/95/557366595.db2.gz LKTCECPFBNJIFW-ZXBXCRBPSA-N 0 1 433.533 3.868 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000102804641 557386516 /nfs/dbraw/zinc/38/65/16/557386516.db2.gz RWNIKUIKNBHXKZ-HOGKFDNTSA-N 0 1 446.434 3.614 50 30 IHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000102797696 557389046 /nfs/dbraw/zinc/38/90/46/557389046.db2.gz ZVFGEYDMNBGGNG-NHFXJNLRSA-N 0 1 432.407 3.634 50 30 IHEAMN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000102857349 557398809 /nfs/dbraw/zinc/39/88/09/557398809.db2.gz KIKPCDZEPHDSJC-DRIIDJKOSA-N 0 1 443.883 3.655 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCc2ccccc2)[C@H]1c1ccncc1 ZINC000102885747 557409450 /nfs/dbraw/zinc/40/94/50/557409450.db2.gz WTTZJBJXFJPTMR-AYWGPLOBSA-N 0 1 442.471 3.517 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000102925967 557410106 /nfs/dbraw/zinc/41/01/06/557410106.db2.gz VAUSENIJFDAUTF-JXQDGVRSSA-N 0 1 427.884 3.949 50 30 IHEAMN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCOC)ccc1O ZINC000102930549 557413914 /nfs/dbraw/zinc/41/39/14/557413914.db2.gz JQFSEEBTUFVFMP-MRJHHRETSA-N 0 1 425.481 3.558 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1Cl ZINC000102930186 557414019 /nfs/dbraw/zinc/41/40/19/557414019.db2.gz MOIGSVDYISBLSX-NHFXJNLRSA-N 0 1 428.916 3.722 50 30 IHEAMN CCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N/c1ccc(OC)cc1 ZINC000105976612 557512506 /nfs/dbraw/zinc/51/25/06/557512506.db2.gz VPDOKYKSTXSHEL-QTFLQNGUSA-N 0 1 429.454 3.942 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000000934469 568638712 /nfs/dbraw/zinc/63/87/12/568638712.db2.gz GKFJBBAIPBNTIL-INIZCTEOSA-N 0 1 425.397 3.973 50 30 IHEAMN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000001451141 568818648 /nfs/dbraw/zinc/81/86/48/568818648.db2.gz IBZCEGSEWHPBCP-IBGZPJMESA-N 0 1 435.392 3.683 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)c1 ZINC000006176906 568852461 /nfs/dbraw/zinc/85/24/61/568852461.db2.gz VNSXIHCHNYGLLH-QFIPXVFZSA-N 0 1 446.459 3.583 50 30 IHEAMN C=CCN1C(=O)c2ccc(C(=O)NC[C@H](c3cccs3)N3CCC(C)CC3)cc2C1=O ZINC000014515185 569159289 /nfs/dbraw/zinc/15/92/89/569159289.db2.gz NZQOTSVWQPZKCX-HXUWFJFHSA-N 0 1 437.565 3.733 50 30 IHEAMN CC1=NN(c2ccccc2)C(=O)C1C(=NNS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000252626258 569203287 /nfs/dbraw/zinc/20/32/87/569203287.db2.gz QZHXDWAREAENGR-UHFFFAOYSA-N 0 1 446.532 3.926 50 30 IHEAMN Cc1cc(N2CCN(Cc3ccc(C#N)cc3)C[C@H]2C)nc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000225397813 569297174 /nfs/dbraw/zinc/29/71/74/569297174.db2.gz DJYKJAVHGJHUHE-GOSISDBHSA-N 0 1 428.496 3.943 50 30 IHEAMN CCCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020150213 569336540 /nfs/dbraw/zinc/33/65/40/569336540.db2.gz KRJRSWGOPGNDPS-IBGZPJMESA-N 0 1 443.569 3.689 50 30 IHEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCO)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009018947 569496819 /nfs/dbraw/zinc/49/68/19/569496819.db2.gz NYFPJDQGJXZOKJ-GOSISDBHSA-N 0 1 430.298 3.718 50 30 IHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1 ZINC000009042904 569497743 /nfs/dbraw/zinc/49/77/43/569497743.db2.gz HENBFXMIFVIHQE-NRFANRHFSA-N 0 1 426.488 3.754 50 30 IHEAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N 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/nfs/dbraw/zinc/53/88/41/569538841.db2.gz ASFDLNZHSIUVCB-QHCPKHFHSA-N 0 1 443.455 3.942 50 30 IHEAMN COc1c2c(cc3c1[C@@H](C/C(=N/[O-])c1ccc(Br)cc1)[N@@H+](C)CC3)OCO2 ZINC000020612410 521884484 /nfs/dbraw/zinc/88/44/84/521884484.db2.gz YYOWXGPJVVRYIL-GRVPHDJPSA-N 0 1 433.302 3.984 50 30 biogenic IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000095351787 523555202 /nfs/dbraw/zinc/55/52/02/523555202.db2.gz OAFBCKAQXNVQFU-QFIPXVFZSA-N 0 1 447.491 3.569 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000004541046 523791719 /nfs/dbraw/zinc/79/17/19/523791719.db2.gz MWFIKSOJEHLUMY-NRFANRHFSA-N 0 1 425.481 3.545 50 30 IHEAMN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccnc1 ZINC000013691440 524192194 /nfs/dbraw/zinc/19/21/94/524192194.db2.gz QHEFIXORMMQLKT-MRXNPFEDSA-N 0 1 442.884 3.686 50 30 IHEAMN COc1ccc2c(ccn2CC(=O)Nc2n[nH]c(CCc3ccc(OC)c(OC)c3)n2)c1 ZINC000095473164 525614666 /nfs/dbraw/zinc/61/46/66/525614666.db2.gz 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CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1C ZINC000017138293 556669471 /nfs/dbraw/zinc/66/94/71/556669471.db2.gz LMRXIYALCUKKBL-QFIPXVFZSA-N 0 1 437.540 3.709 50 30 IHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000019358598 556745633 /nfs/dbraw/zinc/74/56/33/556745633.db2.gz RKNVEBPOTFZIDW-JOCHJYFZSA-N 0 1 438.499 3.839 50 30 IHEAMN Cc1ccc(-c2cc(C(=O)N3CCC(NC(=O)c4ccc(C#N)cc4)CC3)n[nH]2)cc1C ZINC000049406589 557101966 /nfs/dbraw/zinc/10/19/66/557101966.db2.gz YPIZBMFJHFPILA-UHFFFAOYSA-N 0 1 427.508 3.600 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)cc1 ZINC000027020886 557254963 /nfs/dbraw/zinc/25/49/63/557254963.db2.gz DCMLEGRXJAMUGK-FQEVSTJZSA-N 0 1 443.883 3.726 50 30 IHEAMN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000102369168 557318826 /nfs/dbraw/zinc/31/88/26/557318826.db2.gz SLNLUMDFTOGTJL-HOGKFDNTSA-N 0 1 429.476 3.886 50 30 IHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1C ZINC000102514178 557350752 /nfs/dbraw/zinc/35/07/52/557350752.db2.gz AJSGWLKXZXBYNB-MOBKVPTQSA-N 0 1 437.540 3.552 50 30 IHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000102525749 557353126 /nfs/dbraw/zinc/35/31/26/557353126.db2.gz KHIGIYZMCTUXBY-MRJHHRETSA-N 0 1 447.443 3.697 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102875496 557396866 /nfs/dbraw/zinc/39/68/66/557396866.db2.gz MKAXZLCOWTZCBZ-MRJHHRETSA-N 0 1 435.455 3.543 50 30 IHEAMN Cc1n[nH]c(=S)n(N=Cc2cccc(OCc3ccc(Br)cc3)c2)c1=O ZINC000000936709 568638736 /nfs/dbraw/zinc/63/87/36/568638736.db2.gz QKMDBNKCYPSHSO-KEBDBYFISA-N 0 1 431.315 3.833 50 30 IHEAMN C=CCSc1nnc2c(n1)O[C@H](c1cc(OC)c(O)c([N+](=O)[O-])c1)Nc1ccccc1-2 ZINC000019843138 568855368 /nfs/dbraw/zinc/85/53/68/568855368.db2.gz GZFAXSGIDSCBKH-GOSISDBHSA-N 0 1 439.453 3.942 50 30 IHEAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N ZINC000016214883 568872923 /nfs/dbraw/zinc/87/29/23/568872923.db2.gz OCBJOVPSBXAJBQ-BKUYFWCQSA-N 0 1 425.444 3.607 50 30 IHEAMN CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000002298070 569268410 /nfs/dbraw/zinc/26/84/10/569268410.db2.gz XVVMSUZGZVPJMW-HXUWFJFHSA-N 0 1 446.530 3.619 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)cc1Cl ZINC000020263049 569358512 /nfs/dbraw/zinc/35/85/12/569358512.db2.gz QKQPACQKTLFMJM-IBGZPJMESA-N 0 1 432.879 3.628 50 30 IHEAMN Cn1c2nc(NN=Cc3ccccc3Cl)n(CCCc3ccccc3)c2c(=O)[nH]c1=O ZINC000254489362 569374991 /nfs/dbraw/zinc/37/49/91/569374991.db2.gz UHOSJKVVHBMFEV-UHFFFAOYSA-N 0 1 436.903 3.568 50 30 IHEAMN O=S(=O)(c1cccc(F)c1)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309741 569392522 /nfs/dbraw/zinc/39/25/22/569392522.db2.gz WNSVMRSKBLOMFP-UHFFFAOYSA-N 0 1 443.548 3.623 50 30 biogenic IHEAMN CN(C)c1nc(N=NCc2cc([N+](=O)[O-])ccc2Cl)nc(Nc2ccc(F)cc2)n1 ZINC000008872936 569481019 /nfs/dbraw/zinc/48/10/19/569481019.db2.gz FDMZJZAVIYYQHI-UFFVCSGVSA-N 0 1 430.831 3.828 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)c1 ZINC000008902662 569484432 /nfs/dbraw/zinc/48/44/32/569484432.db2.gz LLJICWHSAPDJTE-OAQYLSRUSA-N 0 1 435.455 3.699 50 30 IHEAMN C=CCN1c2cc(NS(=O)(=O)c3cc(CC)ccc3OC)ccc2OCC(C)(C)C1=O ZINC000009171518 569509415 /nfs/dbraw/zinc/50/94/15/569509415.db2.gz HLSUIPKFZLXCGK-UHFFFAOYSA-N 0 1 444.553 3.996 50 30 IHEAMN C=CCN1c2cc(NS(=O)(=O)c3cc(C)ccc3OC)ccc2OCC(C)(C)C1=O ZINC000009171217 569509426 /nfs/dbraw/zinc/50/94/26/569509426.db2.gz KMKRYVMWZLAWKB-UHFFFAOYSA-N 0 1 430.526 3.742 50 30 IHEAMN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000009243564 569514960 /nfs/dbraw/zinc/51/49/60/569514960.db2.gz DJZKXPWZFKUFPM-CMJOXMDJSA-N 0 1 442.471 3.889 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1 ZINC000009358253 569525581 /nfs/dbraw/zinc/52/55/81/569525581.db2.gz YCTYJIHLQZCFOL-FQEVSTJZSA-N 0 1 443.883 3.726 50 30 IHEAMN C#CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C1CC1 ZINC000036308225 518300640 /nfs/dbraw/zinc/30/06/40/518300640.db2.gz ZTHFWHYVGGFGAK-QFIPXVFZSA-N 0 1 431.536 3.855 50 30 IHEAMN C=CCOC[C@H](O)CN(CCc1nc(-c2ccc(C)c(Cl)c2)no1)Cc1ccco1 ZINC000036147850 518991758 /nfs/dbraw/zinc/99/17/58/518991758.db2.gz ZKNIZYFLCNKPHY-GOSISDBHSA-N 0 1 431.920 3.900 50 30 IHEAMN CCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 ZINC000013617308 520719127 /nfs/dbraw/zinc/71/91/27/520719127.db2.gz QGZVUABHICNASJ-OAQYLSRUSA-N 0 1 443.551 3.902 50 30 IHEAMN CC[NH+]1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/C2=Cc4ccccc4O[C@H]2C)O3)CC1 ZINC000020612177 521686499 /nfs/dbraw/zinc/68/64/99/521686499.db2.gz ZYVSSGXGDILMNV-HZRSJKMUSA-N 0 1 432.520 3.853 50 30 biogenic IHEAMN COc1c2c(cc3c1[C@H](C/C(=N/[O-])c1ccc(Br)cc1)[N@@H+](C)CC3)OCO2 ZINC000020612408 521888681 /nfs/dbraw/zinc/88/86/81/521888681.db2.gz YYOWXGPJVVRYIL-AABCQZNVSA-N 0 1 433.302 3.984 50 30 biogenic IHEAMN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000001019938 524171136 /nfs/dbraw/zinc/17/11/36/524171136.db2.gz AFMUKYGHMBPTNZ-XLHILCRZSA-N 0 1 449.503 3.776 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1 ZINC000006456814 526269226 /nfs/dbraw/zinc/26/92/26/526269226.db2.gz OIGHNPWKTBTVSG-HXUWFJFHSA-N 0 1 434.473 3.693 50 30 IHEAMN O=C(Nc1ccccc1O)C(O)=C(C(=O)c1ccccc1)c1nc2ccccc2[nH]c1=O ZINC000002333444 555769484 /nfs/dbraw/zinc/76/94/84/555769484.db2.gz RSANZJCCELQXGP-FMQUCBEESA-N 0 1 427.416 3.751 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000006156977 556078529 /nfs/dbraw/zinc/07/85/29/556078529.db2.gz ALDSUHAOECLWOF-JOCHJYFZSA-N 0 1 430.460 3.877 50 30 IHEAMN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)C(=O)C(=O)N1CCOC ZINC000008740757 556206228 /nfs/dbraw/zinc/20/62/28/556206228.db2.gz UHBWEDUZRIWZKL-NRFANRHFSA-N 0 1 425.481 3.627 50 30 IHEAMN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008743772 556208116 /nfs/dbraw/zinc/20/81/16/556208116.db2.gz CRMUHZHZQGRWPD-OAQYLSRUSA-N 0 1 426.488 3.753 50 30 IHEAMN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008743772 556208118 /nfs/dbraw/zinc/20/81/18/556208118.db2.gz CRMUHZHZQGRWPD-OAQYLSRUSA-N 0 1 426.488 3.753 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl ZINC000008817323 556218054 /nfs/dbraw/zinc/21/80/54/556218054.db2.gz MLZBFGCGYPBIKP-IBGZPJMESA-N 0 1 432.904 3.780 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1 ZINC000009242603 556266655 /nfs/dbraw/zinc/26/66/55/556266655.db2.gz IRTBLHTVGGQLHN-QHCPKHFHSA-N 0 1 444.487 3.885 50 30 IHEAMN O=[N+]([O-])c1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1Cl ZINC000033713675 556567021 /nfs/dbraw/zinc/56/70/21/556567021.db2.gz SYVWUJOUGAJLFI-HMAPJEAMSA-N 0 1 444.927 3.860 50 30 IHEAMN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc([N+](=O)[O-])c1O ZINC000019631440 556832554 /nfs/dbraw/zinc/83/25/54/556832554.db2.gz ZIQMAORRANWURA-BBRMVZONSA-N 0 1 440.427 3.843 50 30 IHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000019928832 556946633 /nfs/dbraw/zinc/94/66/33/556946633.db2.gz URNAGMHVIXJDLH-NRFANRHFSA-N 0 1 426.488 3.673 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000019928832 556946638 /nfs/dbraw/zinc/94/66/38/556946638.db2.gz URNAGMHVIXJDLH-NRFANRHFSA-N 0 1 426.488 3.673 50 30 IHEAMN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1O ZINC000020154650 556993119 /nfs/dbraw/zinc/99/31/19/556993119.db2.gz LSWJESNJJRTTFY-FZMZJTMJSA-N 0 1 442.855 3.967 50 30 IHEAMN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1O ZINC000020154652 556993471 /nfs/dbraw/zinc/99/34/71/556993471.db2.gz LSWJESNJJRTTFY-SMDDNHRTSA-N 0 1 442.855 3.967 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000018059251 557233999 /nfs/dbraw/zinc/23/39/99/557233999.db2.gz YSRVQPIYDLKJHU-JOCHJYFZSA-N 0 1 447.491 3.569 50 30 IHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1C ZINC000102519771 557351445 /nfs/dbraw/zinc/35/14/45/557351445.db2.gz BEHSMFBERMLQCK-HOGKFDNTSA-N 0 1 437.540 3.552 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102526675 557353705 /nfs/dbraw/zinc/35/37/05/557353705.db2.gz XABSQUYFWSYMDB-LFVOPCPISA-N 0 1 431.872 3.512 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102804347 557386359 /nfs/dbraw/zinc/38/63/59/557386359.db2.gz CCAAXQHUFXNFRH-MRJHHRETSA-N 0 1 435.455 3.543 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000017145556 563021393 /nfs/dbraw/zinc/02/13/93/563021393.db2.gz VLXGEFLSPPNMQZ-IBGZPJMESA-N 0 1 432.879 3.628 50 30 IHEAMN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000001451142 568818609 /nfs/dbraw/zinc/81/86/09/568818609.db2.gz IBZCEGSEWHPBCP-LJQANCHMSA-N 0 1 435.392 3.683 50 30 IHEAMN C#CCOC[C@H](O)CN(Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2C)=NO1 ZINC000104982852 568839183 /nfs/dbraw/zinc/83/91/83/568839183.db2.gz XRJBRVYGYMNUSF-FGZHOGPDSA-N 0 1 426.944 3.654 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)c(OC)c2)c1 ZINC000006282956 568881967 /nfs/dbraw/zinc/88/19/67/568881967.db2.gz TYMNVLBMFICESM-NRFANRHFSA-N 0 1 435.432 3.781 50 30 IHEAMN CC(=O)c1cc(S(=O)(=O)Nc2cc(C#N)c([N+](=O)[O-])cc2C)ccc1Br ZINC000328594104 569317540 /nfs/dbraw/zinc/31/75/40/569317540.db2.gz PUQICLSITBJMNF-UHFFFAOYSA-N 0 1 438.259 3.541 50 30 IHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020192419 569355785 /nfs/dbraw/zinc/35/57/85/569355785.db2.gz FTGIDVOQTWCKSO-JOCHJYFZSA-N 0 1 438.524 3.624 50 30 IHEAMN CCCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(OCC)c3O)cc2)CC1 ZINC000004109403 569459142 /nfs/dbraw/zinc/45/91/42/569459142.db2.gz GUACZYZCGCLXHY-LFVJCYFKSA-N 0 1 440.500 3.898 50 30 IHEAMN Cc1cc(C)nc(NC(=NC(=O)Nc2ccc(Cl)c(Cl)c2)NCCc2c[nH]cn2)n1 ZINC000008695126 569470246 /nfs/dbraw/zinc/47/02/46/569470246.db2.gz BNILVOFBGASUFK-UHFFFAOYSA-N 0 1 447.330 3.956 50 30 IHEAMN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000009019153 569496878 /nfs/dbraw/zinc/49/68/78/569496878.db2.gz MDJPLYHLSCUFHZ-JXFKEZNVSA-N 0 1 443.883 3.812 50 30 IHEAMN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000009019900 569496955 /nfs/dbraw/zinc/49/69/55/569496955.db2.gz MDJPLYHLSCUFHZ-UZLBHIALSA-N 0 1 443.883 3.812 50 30 IHEAMN C=CCN1c2ccc(NS(=O)(=O)c3cc(C)ccc3OC)cc2OCC(C)(C)C1=O ZINC000009166955 569508963 /nfs/dbraw/zinc/50/89/63/569508963.db2.gz WRSVDANOVGUWLC-UHFFFAOYSA-N 0 1 430.526 3.742 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1 ZINC000009374924 569527228 /nfs/dbraw/zinc/52/72/28/569527228.db2.gz AQOAURITVYSVMY-QHCPKHFHSA-N 0 1 444.487 3.885 50 30 IHEAMN COc1ccc(CC(=N)NOC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1OC ZINC000009380204 569527915 /nfs/dbraw/zinc/52/79/15/569527915.db2.gz FYZRLNMIXKEKJU-LLVKDONJSA-N 0 1 427.284 3.836 50 30 IHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000013552665 521268355 /nfs/dbraw/zinc/26/83/55/521268355.db2.gz JOICBTRMQBQOHS-FQEVSTJZSA-N 0 1 428.916 3.879 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1 ZINC000009374920 523795224 /nfs/dbraw/zinc/79/52/24/523795224.db2.gz AQOAURITVYSVMY-HSZRJFAPSA-N 0 1 444.487 3.885 50 30 IHEAMN COc1ccc(Cl)cc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 ZINC000013691543 524193458 /nfs/dbraw/zinc/19/34/58/524193458.db2.gz VTYCULBPKQSXLV-FQEVSTJZSA-N 0 1 435.867 3.917 50 30 IHEAMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3cccnc3)ccc2O1 ZINC000028628011 524977762 /nfs/dbraw/zinc/97/77/62/524977762.db2.gz GGCCALMOMZYBBA-NYHFZMIOSA-N 0 1 427.460 3.579 50 30 IHEAMN NC1=C(c2nc3ccccc3s2)C(=O)CN1CC1CCN(Cc2ccccc2F)CC1 ZINC000064838232 527138355 /nfs/dbraw/zinc/13/83/55/527138355.db2.gz AJXNMOBHIAUALH-UHFFFAOYSA-N 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ZINC000000934470 568638720 /nfs/dbraw/zinc/63/87/20/568638720.db2.gz GKFJBBAIPBNTIL-MRXNPFEDSA-N 0 1 425.397 3.973 50 30 IHEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 ZINC000019948793 568838315 /nfs/dbraw/zinc/83/83/15/568838315.db2.gz JWUSQRVRLPEKHV-NRFANRHFSA-N 0 1 440.927 3.641 50 30 IHEAMN C=CCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(O)c([N+](=O)[O-])c1)Nc1ccccc1-2 ZINC000019843140 568855381 /nfs/dbraw/zinc/85/53/81/568855381.db2.gz GZFAXSGIDSCBKH-SFHVURJKSA-N 0 1 439.453 3.942 50 30 IHEAMN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccccc3)C[C@@H]12 ZINC000169678942 568990379 /nfs/dbraw/zinc/99/03/79/568990379.db2.gz WJGAHMDPFUBGAF-IRLDBZIGSA-N 0 1 429.486 3.871 50 30 IHEAMN COc1ccc(C=Nn2c(=S)[nH]nc2C(F)F)cc1Cn1nc(C)c(Cl)c1C ZINC000002793754 569422001 /nfs/dbraw/zinc/42/20/01/569422001.db2.gz WPXGMCJFUVLOLM-QPSGOUHRSA-N 0 1 426.880 3.910 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000008827820 569477720 /nfs/dbraw/zinc/47/77/20/569477720.db2.gz DGMLURJGNIXRAB-KRWDZBQOSA-N 0 1 426.450 3.845 50 30 IHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c1 ZINC000009354317 569525057 /nfs/dbraw/zinc/52/50/57/569525057.db2.gz OWWZMYDFKQCXJP-HJPURHCSSA-N 0 1 449.503 3.800 50 30 IHEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c1C ZINC000009375292 569527163 /nfs/dbraw/zinc/52/71/63/569527163.db2.gz OPATVISHSATJJA-OAQYLSRUSA-N 0 1 445.475 3.592 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000009435213 569534781 /nfs/dbraw/zinc/53/47/81/569534781.db2.gz ISONFZVPSNTZKU-FQEVSTJZSA-N 0 1 434.404 3.975 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009451506 569536401 /nfs/dbraw/zinc/53/64/01/569536401.db2.gz MGNIYAGECNPHJL-OAHLLOKOSA-N 0 1 443.506 3.953 50 30 IHEAMN C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc(OCC)c1O ZINC000009933309 569573755 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COc1ccc(C=Nn2c(=S)[nH]nc2-c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000009109491 556247485 /nfs/dbraw/zinc/24/74/85/556247485.db2.gz GCEKLTAXNHGUSL-SRZZPIQSSA-N 0 1 430.486 3.533 50 30 IHEAMN CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1 ZINC000009359269 556285383 /nfs/dbraw/zinc/28/53/83/556285383.db2.gz KQHXENJUAYRPLZ-IBGZPJMESA-N 0 1 429.538 3.633 50 30 IHEAMN N#CC(c1nc2ccccc2nc1NCCc1cccnc1)S(=O)(=O)c1ccc(F)cc1 ZINC000032829431 556416099 /nfs/dbraw/zinc/41/60/99/556416099.db2.gz MUVZDSGFMWEWLS-NRFANRHFSA-N 0 1 447.495 3.857 50 30 IHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3)ccc2O1 ZINC000015934793 556565654 /nfs/dbraw/zinc/56/56/54/556565654.db2.gz GZKWNXNTDIWVOX-HXOBKFHXSA-N 0 1 443.503 3.875 50 30 IHEAMN COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O ZINC000017991002 556681157 /nfs/dbraw/zinc/68/11/57/556681157.db2.gz BTLLDWUIUBBWFG-OAQYLSRUSA-N 0 1 434.423 3.713 50 30 IHEAMN COc1cc(/C=N/N2CCN(Cc3cccc4ccccc43)CC2)cc(OC)c1OC(C)=O 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/nfs/dbraw/zinc/35/14/08/557351408.db2.gz BEHSMFBERMLQCK-MOBKVPTQSA-N 0 1 437.540 3.552 50 30 IHEAMN CN(C)[C@@H](CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1cccnc1)c1cccs1 ZINC000102706347 557366566 /nfs/dbraw/zinc/36/65/66/557366566.db2.gz LKTCECPFBNJIFW-UMBYXPAUSA-N 0 1 433.533 3.868 50 30 IHEAMN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102711747 557373697 /nfs/dbraw/zinc/37/36/97/557373697.db2.gz MRGNCLFJPOMYFR-JBCNATCCSA-N 0 1 426.488 3.596 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000102805462 557386933 /nfs/dbraw/zinc/38/69/33/557386933.db2.gz DIQXLDUUXWGCHI-YDJIHCHBSA-N 0 1 449.419 3.835 50 30 IHEAMN O=C(c1ccc2c(c1)OCO2)N1CC[C@@]2(C1)Nc1cccnc1N=C2NCc1ccccc1 ZINC000096309970 557776941 /nfs/dbraw/zinc/77/69/41/557776941.db2.gz AONPOCWCXNTIPT-VWLOTQADSA-N 0 1 441.491 3.531 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(O)c2)cc1F ZINC000016731205 568792585 /nfs/dbraw/zinc/79/25/85/568792585.db2.gz JXHVVESUJMJCJQ-NRFANRHFSA-N 0 1 434.423 3.713 50 30 IHEAMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2cc(Br)c(O)c(OC)c2)cc1 ZINC000001478118 568824162 /nfs/dbraw/zinc/82/41/62/568824162.db2.gz DARKPTVOGIYJIT-DJKKODMXSA-N 0 1 435.303 3.975 50 30 IHEAMN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 ZINC000009067605 568927594 /nfs/dbraw/zinc/92/75/94/568927594.db2.gz GHKDGPYLYOVATO-QFIPXVFZSA-N 0 1 437.540 3.565 50 30 biogenic IHEAMN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(F)cc3)oc21 ZINC000008902131 569484425 /nfs/dbraw/zinc/48/44/25/569484425.db2.gz ACMWODPQKUSPPV-YDJIHCHBSA-N 0 1 438.455 3.564 50 30 IHEAMN Cc1ccc(-c2csc([C@H](C#N)C(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1 ZINC000009282862 569518699 /nfs/dbraw/zinc/51/86/99/569518699.db2.gz MJKHUYJPSSKSTP-GOSISDBHSA-N 0 1 425.535 3.859 50 30 IHEAMN Cc1ccc(-c2csc(C(C#N)C(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1 ZINC000009282862 569518700 /nfs/dbraw/zinc/51/87/00/569518700.db2.gz MJKHUYJPSSKSTP-GOSISDBHSA-N 0 1 425.535 3.859 50 30 IHEAMN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 ZINC000009353058 569524877 /nfs/dbraw/zinc/52/48/77/569524877.db2.gz QUXCYUHKHORHGT-JOCHJYFZSA-N 0 1 441.491 3.508 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1OC ZINC000009374443 569527080 /nfs/dbraw/zinc/52/70/80/569527080.db2.gz FXBNILXOTXTSPW-HXUWFJFHSA-N 0 1 438.411 3.922 50 30 IHEAMN C=CCOC[C@@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C1CCCCC1 ZINC000036161518 123242890 /nfs/dbraw/zinc/24/28/90/123242890.db2.gz GBHOICHOTZDMIM-AEFFLSMTSA-N 0 1 445.629 3.808 50 30 IHEAMN C#CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C1CC1 ZINC000036307136 518301141 /nfs/dbraw/zinc/30/11/41/518301141.db2.gz WRIWJUUKLWHCCQ-QFIPXVFZSA-N 0 1 449.526 3.994 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102877184 523274829 /nfs/dbraw/zinc/27/48/29/523274829.db2.gz IICLGOPQSALQDL-NHFXJNLRSA-N 0 1 445.899 3.815 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1F ZINC000095875803 523555706 /nfs/dbraw/zinc/55/57/06/523555706.db2.gz GNDQVKLYEPNWCU-NRFANRHFSA-N 0 1 435.455 3.699 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000095532307 523555888 /nfs/dbraw/zinc/55/58/88/523555888.db2.gz PPQUYEOKURODEI-JOCHJYFZSA-N 0 1 431.492 3.869 50 30 IHEAMN COc1cccc2c1ccn2CC(=O)Nc1n[nH]c(CCc2ccc(OC)c(OC)c2)n1 ZINC000095476009 524252679 /nfs/dbraw/zinc/25/26/79/524252679.db2.gz UIKHBJYVYDUVOA-UHFFFAOYSA-N 0 1 435.484 3.859 50 30 IHEAMN COc1cccc2c1ccn2CC(=O)Nc1nc(CCc2ccc(OC)c(OC)c2)n[nH]1 ZINC000095476009 524252686 /nfs/dbraw/zinc/25/26/86/524252686.db2.gz UIKHBJYVYDUVOA-UHFFFAOYSA-N 0 1 435.484 3.859 50 30 IHEAMN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(OC(C)C)c1 ZINC000013691613 526484710 /nfs/dbraw/zinc/48/47/10/526484710.db2.gz JSPVQEJJDKBOFR-QFIPXVFZSA-N 0 1 446.507 3.987 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000001153670 555657775 /nfs/dbraw/zinc/65/77/75/555657775.db2.gz HLMZHMFBDWDLBO-QGZVFWFLSA-N 0 1 436.811 3.821 50 30 IHEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000004125691 555965796 /nfs/dbraw/zinc/96/57/96/555965796.db2.gz YLOJPYINKRWNHD-OAQYLSRUSA-N 0 1 440.927 3.641 50 30 IHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3cccs3)ccc2O1 ZINC000008441629 556176742 /nfs/dbraw/zinc/17/67/42/556176742.db2.gz VXQFKJGCCBCXHX-PSGMQZRDSA-N 0 1 425.506 3.829 50 30 IHEAMN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008740896 556206685 /nfs/dbraw/zinc/20/66/85/556206685.db2.gz QKGRQAJEKWBKNC-IBGZPJMESA-N 0 1 435.392 3.683 50 30 IHEAMN CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)ccc1O ZINC000008743930 556208499 /nfs/dbraw/zinc/20/84/99/556208499.db2.gz OQCJTNWVCDFNLX-QGZVFWFLSA-N 0 1 441.440 3.564 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008926856 556234476 /nfs/dbraw/zinc/23/44/76/556234476.db2.gz FVJZIVGHQMIIPO-FQEVSTJZSA-N 0 1 445.899 3.972 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009110639 556247836 /nfs/dbraw/zinc/24/78/36/556247836.db2.gz QFXQYWNAVVVEIE-QGZVFWFLSA-N 0 1 437.433 3.843 50 30 IHEAMN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)c1 ZINC000009354154 556284805 /nfs/dbraw/zinc/28/48/05/556284805.db2.gz LAVGSSHCOMIADB-IVZQSRNASA-N 0 1 437.492 3.633 50 30 IHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1 ZINC000009414099 556288795 /nfs/dbraw/zinc/28/87/95/556288795.db2.gz ACVVOMLLDNSQKI-NRFANRHFSA-N 0 1 425.481 3.796 50 30 IHEAMN N=C(CCS(=O)(=O)c1ccc(Cl)cc1)NOC(=O)c1ccccc1C(F)(F)F ZINC000012368855 556403612 /nfs/dbraw/zinc/40/36/12/556403612.db2.gz QHSODUVKFCSEIW-UHFFFAOYSA-N 0 1 434.823 3.652 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c(OC)c1 ZINC000013735913 556722106 /nfs/dbraw/zinc/72/21/06/556722106.db2.gz CLEHWFRRVWNULV-JOCHJYFZSA-N 0 1 430.460 3.877 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000019925726 556944564 /nfs/dbraw/zinc/94/45/64/556944564.db2.gz JJZGETJBCZFXEX-QFIPXVFZSA-N 0 1 438.524 3.624 50 30 IHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000019925726 556944567 /nfs/dbraw/zinc/94/45/67/556944567.db2.gz JJZGETJBCZFXEX-QFIPXVFZSA-N 0 1 438.524 3.624 50 30 IHEAMN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc([N+](=O)[O-])c1O ZINC000020154654 556993508 /nfs/dbraw/zinc/99/35/08/556993508.db2.gz LSWJESNJJRTTFY-RISCZKNCSA-N 0 1 442.855 3.967 50 30 IHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000020229870 557001672 /nfs/dbraw/zinc/00/16/72/557001672.db2.gz LBTSSCPSXMMBJP-QFIPXVFZSA-N 0 1 438.524 3.624 50 30 IHEAMN C=CCN1C(=O)C(=O)C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101231625 557293642 /nfs/dbraw/zinc/29/36/42/557293642.db2.gz JIRALAJALISUFZ-GROYHEBESA-N 0 1 443.253 3.965 50 30 IHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102539187 557346677 /nfs/dbraw/zinc/34/66/77/557346677.db2.gz CVAIVAPPGKCPLA-JBCNATCCSA-N 0 1 426.488 3.598 50 30 IHEAMN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC)ccc1O ZINC000102511000 557349813 /nfs/dbraw/zinc/34/98/13/557349813.db2.gz RXTRTZKOAGKTQP-NHFXJNLRSA-N 0 1 445.899 3.903 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000102525319 557353204 /nfs/dbraw/zinc/35/32/04/557353204.db2.gz NTFLQZCYCAFLDB-MOBKVPTQSA-N 0 1 430.460 3.721 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102526685 557353710 /nfs/dbraw/zinc/35/37/10/557353710.db2.gz XABSQUYFWSYMDB-WOOAAIBNSA-N 0 1 431.872 3.512 50 30 IHEAMN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c1 ZINC000102690876 557364241 /nfs/dbraw/zinc/36/42/41/557364241.db2.gz KMJZLEQSAAIUOI-LFVOPCPISA-N 0 1 449.334 3.985 50 30 IHEAMN COc1ccc(F)cc1C(=O)C1=C([O-])C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(F)c1 ZINC000102748221 557378874 /nfs/dbraw/zinc/37/88/74/557378874.db2.gz JPQCKICCFWDLBX-HVESIFNPSA-N 0 1 443.431 3.760 50 30 IHEAMN COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)c1 ZINC000102750076 557379204 /nfs/dbraw/zinc/37/92/04/557379204.db2.gz STNUTQNASPGGRB-IBOXJLQUSA-N 0 1 443.506 3.552 50 30 IHEAMN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000102875854 557397206 /nfs/dbraw/zinc/39/72/06/557397206.db2.gz MEZJMNZCOBSUIE-MOBKVPTQSA-N 0 1 429.476 3.887 50 30 IHEAMN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000102884900 557408953 /nfs/dbraw/zinc/40/89/53/557408953.db2.gz PZVADWGXGUAPHZ-HOGKFDNTSA-N 0 1 429.476 3.887 50 30 IHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102887002 557409646 /nfs/dbraw/zinc/40/96/46/557409646.db2.gz ZHOKZSISARBYMS-NHFXJNLRSA-N 0 1 438.436 3.918 50 30 IHEAMN CCCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000102931863 557413013 /nfs/dbraw/zinc/41/30/13/557413013.db2.gz CRFQGELCDCMQMR-WOOAAIBNSA-N 0 1 443.569 3.532 50 30 IHEAMN CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1 ZINC000002231990 562926482 /nfs/dbraw/zinc/92/64/82/562926482.db2.gz DAHPHPMNHHUKHJ-GOSISDBHSA-N 0 1 446.530 3.619 50 30 IHEAMN CCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000014880038 563015144 /nfs/dbraw/zinc/01/51/44/563015144.db2.gz BWKILASWCLJPBO-LJQANCHMSA-O 0 1 440.538 3.651 50 30 in-vivo IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001450495 568818103 /nfs/dbraw/zinc/81/81/03/568818103.db2.gz BPFHSQWPXXLMDV-LJQANCHMSA-N 0 1 435.392 3.683 50 30 IHEAMN C=CCSc1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000014867777 568827449 /nfs/dbraw/zinc/82/74/49/568827449.db2.gz DTGRTTXKJPPUDL-UHFFFAOYSA-N 0 1 440.612 3.796 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000006282470 568881873 /nfs/dbraw/zinc/88/18/73/568881873.db2.gz YSRVQPIYDLKJHU-QFIPXVFZSA-N 0 1 447.491 3.569 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102859314 568889733 /nfs/dbraw/zinc/88/97/33/568889733.db2.gz VBNYJKFHUWYZQR-HOGKFDNTSA-N 0 1 430.460 3.721 50 30 IHEAMN COc1ccc(-c2nc(SCC(=O)Nc3ccc(Cl)cc3)[nH]c(=O)c2C#N)cc1 ZINC000006458992 568908201 /nfs/dbraw/zinc/90/82/01/568908201.db2.gz WSVWGEUXNKOVLR-UHFFFAOYSA-N 0 1 426.885 3.701 50 30 IHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@H]4CCCO4)[C@H]3c3cccs3)ccc2O1 ZINC000245241998 568913239 /nfs/dbraw/zinc/91/32/39/568913239.db2.gz VXQFKJGCCBCXHX-AUJRIZCKSA-N 0 1 425.506 3.829 50 30 IHEAMN C=CCOC[C@H](O)CN(Cc1cccc(OC)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000169678860 568990191 /nfs/dbraw/zinc/99/01/91/568990191.db2.gz NEMTYWWOLSADLA-GGAORHGYSA-N 0 1 444.959 3.907 50 30 IHEAMN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nc(-c3cccs3)n[nH]2)c1C#N ZINC000010217199 569153260 /nfs/dbraw/zinc/15/32/60/569153260.db2.gz CYHOQERVPHQUMZ-CQSZACIVSA-N 0 1 442.570 3.733 50 30 IHEAMN COc1c(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCCC3)n2)cccc1[N+](=O)[O-] ZINC000252608307 569195282 /nfs/dbraw/zinc/19/52/82/569195282.db2.gz HIKOPPIAPYHNDJ-UHFFFAOYSA-N 0 1 434.460 3.578 50 30 IHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000020262950 569358477 /nfs/dbraw/zinc/35/84/77/569358477.db2.gz DOBYHARDVNLNPH-JOCHJYFZSA-N 0 1 438.524 3.542 50 30 IHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000020262947 569358529 /nfs/dbraw/zinc/35/85/29/569358529.db2.gz DOBYHARDVNLNPH-QFIPXVFZSA-N 0 1 438.524 3.542 50 30 IHEAMN O=C(c1ccc2c(c1)OCO2)N1CCC[C@@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309784 569392427 /nfs/dbraw/zinc/39/24/27/569392427.db2.gz HZYQIVSKBPVVFL-DEOSSOPVSA-N 0 1 433.512 3.664 50 30 biogenic IHEAMN NC(=NN=Cc1cccs1)Sc1cc(O)n(-c2cc(Cl)ccc2Cl)c1O ZINC000004100146 569458999 /nfs/dbraw/zinc/45/89/99/569458999.db2.gz ZXIUFGOSJPCVKI-GNZXAGPDSA-N 0 1 427.338 3.769 50 30 IHEAMN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCOC)cc1 ZINC000009272133 569517843 /nfs/dbraw/zinc/51/78/43/569517843.db2.gz ODESYRIDZNROLN-QFIPXVFZSA-N 0 1 437.492 3.875 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000009312481 569521872 /nfs/dbraw/zinc/52/18/72/569521872.db2.gz MOZFYRFSTQSUJK-QRQCRPRQSA-N 0 1 437.492 3.633 50 30 biogenic IHEAMN COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCN(C)C ZINC000009329063 569522889 /nfs/dbraw/zinc/52/28/89/569522889.db2.gz RLEBMEHILIAGIC-QFIPXVFZSA-N 0 1 438.524 3.622 50 30 IHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009329181 569522918 /nfs/dbraw/zinc/52/29/18/569522918.db2.gz COMOZBGSDIJSGD-JOCHJYFZSA-N 0 1 438.524 3.711 50 30 IHEAMN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009329181 569522919 /nfs/dbraw/zinc/52/29/19/569522919.db2.gz COMOZBGSDIJSGD-JOCHJYFZSA-N 0 1 438.524 3.711 50 30 IHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)c1 ZINC000009354316 569525044 /nfs/dbraw/zinc/52/50/44/569525044.db2.gz OWWZMYDFKQCXJP-MWTRTKDXSA-N 0 1 449.503 3.800 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SC)s2)c1 ZINC000009446666 569535923 /nfs/dbraw/zinc/53/59/23/569535923.db2.gz OOHYCPFCUWIZOQ-OAHLLOKOSA-N 0 1 443.506 3.953 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000009991405 569576875 /nfs/dbraw/zinc/57/68/75/569576875.db2.gz SWEBWCGHJTXKEF-SFHVURJKSA-N 0 1 437.477 3.647 50 30 IHEAMN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc([N+](=O)[O-])c1O ZINC000012469334 520632609 /nfs/dbraw/zinc/63/26/09/520632609.db2.gz CXDUGZYOGIVLKU-MFOYZWKCSA-N 0 1 425.422 3.807 50 30 IHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000013427466 521266512 /nfs/dbraw/zinc/26/65/12/521266512.db2.gz DNSBKGYRCABJCH-QFIPXVFZSA-N 0 1 438.524 3.542 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000013570543 523565513 /nfs/dbraw/zinc/56/55/13/523565513.db2.gz BRZIYNQIZLMQKJ-FQEVSTJZSA-N 0 1 449.419 3.991 50 30 IHEAMN Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2N2CCN(CCO)CC2)cc1 ZINC000020462279 524691416 /nfs/dbraw/zinc/69/14/16/524691416.db2.gz FQGMAJNWDAMFAR-UHFFFAOYSA-N 0 1 439.563 3.681 50 30 IHEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008871831 526024332 /nfs/dbraw/zinc/02/43/32/526024332.db2.gz FAETWEOLEYTVOY-NRFANRHFSA-N 0 1 440.927 3.559 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(O)cc1 ZINC000009470570 526268787 /nfs/dbraw/zinc/26/87/87/526268787.db2.gz ASFDLNZHSIUVCB-HSZRJFAPSA-N 0 1 443.455 3.942 50 30 IHEAMN O=C([N-]S(=O)(=O)Oc1ccc(Cl)c(Cl)c1)OC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000035146943 527159750 /nfs/dbraw/zinc/15/97/50/527159750.db2.gz MNLPKDSJBRFWGA-BLLLJJGKSA-N 0 1 437.345 3.812 50 30 IHEAMN OCCC#Cc1ccc(CN2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)cc1 ZINC000012453776 527530151 /nfs/dbraw/zinc/53/01/51/527530151.db2.gz DHPSOVVSGPXVEB-UHFFFAOYSA-N 0 1 438.575 3.688 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000001153669 555657417 /nfs/dbraw/zinc/65/74/17/555657417.db2.gz HLMZHMFBDWDLBO-KRWDZBQOSA-N 0 1 436.811 3.821 50 30 IHEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000001439635 555697073 /nfs/dbraw/zinc/69/70/73/555697073.db2.gz FUGRPPUDDSKKIK-SCLBCKFNSA-N 0 1 430.298 3.717 50 30 IHEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@H]2c2ccc(Br)cc2)cc1 ZINC000001439634 555697109 /nfs/dbraw/zinc/69/71/09/555697109.db2.gz FUGRPPUDDSKKIK-UGSOOPFHSA-N 0 1 430.298 3.717 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OC)c1 ZINC000004019585 555953202 /nfs/dbraw/zinc/95/32/02/555953202.db2.gz PSXZVRXTUAXLTB-NYHFZMIOSA-N 0 1 437.492 3.633 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008738836 556205525 /nfs/dbraw/zinc/20/55/25/556205525.db2.gz IUKVOHXIGRNGMT-NRFANRHFSA-N 0 1 435.455 3.699 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1OC ZINC000008740798 556206633 /nfs/dbraw/zinc/20/66/33/556206633.db2.gz SOHVKWLJLKTVMY-OAQYLSRUSA-N 0 1 430.460 3.877 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000008926849 556234374 /nfs/dbraw/zinc/23/43/74/556234374.db2.gz VGHONIAQXJZECM-LJQANCHMSA-N 0 1 431.872 3.582 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000004541045 556430335 /nfs/dbraw/zinc/43/03/35/556430335.db2.gz MWFIKSOJEHLUMY-OAQYLSRUSA-N 0 1 425.481 3.545 50 30 IHEAMN CN(C)c1ccc(/C=N/N=C2/NC(=O)C(Cc3ccc(Br)cc3)S2)cc1 ZINC000015659967 556541447 /nfs/dbraw/zinc/54/14/47/556541447.db2.gz UCYFFNTUWYLVPT-RHLNUJDMSA-N 0 1 431.359 3.679 50 30 IHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2cccc(OCC)c2)cc1 ZINC000016734353 556632730 /nfs/dbraw/zinc/63/27/30/556632730.db2.gz ATMNDDBDJHJIKO-JOCHJYFZSA-N 0 1 437.492 3.875 50 30 IHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@@H]2c2cccc(OC)c2)cc1 ZINC000016805753 556643715 /nfs/dbraw/zinc/64/37/15/556643715.db2.gz ZEDKKSUUBYVTRT-JOCHJYFZSA-N 0 1 437.492 3.875 50 30 IHEAMN COc1ccc(C=Nn2c(=S)[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000016977410 556652039 /nfs/dbraw/zinc/65/20/39/556652039.db2.gz QBVYKEKHCGXROM-SRZZPIQSSA-N 0 1 430.486 3.533 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000017162689 556670755 /nfs/dbraw/zinc/67/07/55/556670755.db2.gz JZZCOUIBDFEFIJ-NRFANRHFSA-N 0 1 425.481 3.627 50 30 IHEAMN O=C([N-]S(=O)(=O)Oc1cccc(Cl)c1Cl)OC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000019857067 556931483 /nfs/dbraw/zinc/93/14/83/556931483.db2.gz RYOUXWVIBJZOIC-GXTWGEPZSA-N 0 1 437.345 3.812 50 30 IHEAMN N#CCc1ccc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000023258011 557080230 /nfs/dbraw/zinc/08/02/30/557080230.db2.gz 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COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102701204 557365792 /nfs/dbraw/zinc/36/57/92/557365792.db2.gz NODOOUHVAZMGJF-HOGKFDNTSA-N 0 1 436.552 3.976 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccn2)cc1F ZINC000102742888 557376698 /nfs/dbraw/zinc/37/66/98/557376698.db2.gz TVYNBVODSQBENW-SELCWUDQSA-N 0 1 439.468 3.929 50 30 IHEAMN COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)c1 ZINC000102750077 557379089 /nfs/dbraw/zinc/37/90/89/557379089.db2.gz STNUTQNASPGGRB-UYTDBDHRSA-N 0 1 443.506 3.552 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102803675 557386015 /nfs/dbraw/zinc/38/60/15/557386015.db2.gz ABEHDASLHVGOOC-YDJIHCHBSA-N 0 1 449.419 3.835 50 30 IHEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102875713 557396825 /nfs/dbraw/zinc/39/68/25/557396825.db2.gz RRQTXOGHQAIERC-FPUHYBSFSA-N 0 1 442.855 3.849 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102858219 557399090 /nfs/dbraw/zinc/39/90/90/557399090.db2.gz FQEMZUQRRUATKX-NHFXJNLRSA-N 0 1 434.404 3.818 50 30 IHEAMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N ZINC000033595715 557416159 /nfs/dbraw/zinc/41/61/59/557416159.db2.gz FLTLRSVRHUSDDN-HMAPJEAMSA-N 0 1 439.471 3.997 50 30 IHEAMN C=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000104916960 557465220 /nfs/dbraw/zinc/46/52/20/557465220.db2.gz VJNQDKWAOBBWBM-JTHBVZDNSA-N 0 1 425.960 3.514 50 30 IHEAMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc(OCC)c1OC ZINC000016193650 557470587 /nfs/dbraw/zinc/47/05/87/557470587.db2.gz SWWMGHFYADPIJW-WOJGMQOQSA-N 0 1 440.496 3.793 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000009124038 562967379 /nfs/dbraw/zinc/96/73/79/562967379.db2.gz PJHWKXCJFRNXOK-SFHVURJKSA-N 0 1 438.436 3.836 50 30 IHEAMN C#CCN(Cc1ccco1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 ZINC000012320285 562981165 /nfs/dbraw/zinc/98/11/65/562981165.db2.gz MWYVPVFWZLLQLU-UHFFFAOYSA-N 0 1 429.520 3.994 50 30 IHEAMN C=CCOC[C@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C1CCCCC1 ZINC000104987727 568623580 /nfs/dbraw/zinc/62/35/80/568623580.db2.gz GBHOICHOTZDMIM-FUHWJXTLSA-N 0 1 445.629 3.808 50 30 IHEAMN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)N=C(C)C2C(=O)OC)cc1 ZINC000009971833 568819474 /nfs/dbraw/zinc/81/94/74/568819474.db2.gz ORXVTBJXXOEWDD-QHCPKHFHSA-N 0 1 444.491 3.905 50 30 IHEAMN COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)cc1OC ZINC000014978191 568827688 /nfs/dbraw/zinc/82/76/88/568827688.db2.gz DQGXLLTZTFDVFH-GOSISDBHSA-N 0 1 427.566 3.983 50 30 IHEAMN O=C(c1cc(S(=O)(=O)Nc2cccc(C#Cc3cccs3)c2)c[nH]1)N1CCCC1 ZINC000026537437 568862806 /nfs/dbraw/zinc/86/28/06/568862806.db2.gz SVKWSTOOXLAQJE-UHFFFAOYSA-N 0 1 425.535 3.513 50 30 IHEAMN C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000002248386 569214720 /nfs/dbraw/zinc/21/47/20/569214720.db2.gz JFFXRRQNLOGRDM-NRFANRHFSA-N 0 1 425.536 3.998 50 30 IHEAMN Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)cc1C ZINC000020309913 569359942 /nfs/dbraw/zinc/35/99/42/569359942.db2.gz UQRAUJLYXCCLGK-HXUWFJFHSA-N 0 1 428.916 3.802 50 30 IHEAMN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@@H]1c1ccc(OC)cc1 ZINC000020310524 569360131 /nfs/dbraw/zinc/36/01/31/569360131.db2.gz KZMPXNDXMXRZCJ-QFIPXVFZSA-N 0 1 438.524 3.629 50 30 IHEAMN CCOC(=O)c1ccc(Br)c(S(=O)(=O)Nc2ccc(C#N)c(Cl)c2)c1 ZINC000095447972 569367481 /nfs/dbraw/zinc/36/74/81/569367481.db2.gz FCZVLZAGAFKQKQ-UHFFFAOYSA-N 0 1 443.706 3.952 50 30 IHEAMN O=C(c1ccc2c(c1)OCO2)N1CCC[C@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309783 569392463 /nfs/dbraw/zinc/39/24/63/569392463.db2.gz HZYQIVSKBPVVFL-XMMPIXPASA-N 0 1 433.512 3.664 50 30 biogenic IHEAMN Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000059534727 569461791 /nfs/dbraw/zinc/46/17/91/569461791.db2.gz AIJJHRGWJBPCMK-NVMNQCDNSA-N 0 1 448.504 3.899 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009271338 569517751 /nfs/dbraw/zinc/51/77/51/569517751.db2.gz FHURLQXWHBITDZ-HXUWFJFHSA-N 0 1 434.404 3.975 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000009328229 569522822 /nfs/dbraw/zinc/52/28/22/569522822.db2.gz DRCDWBRFGMKXIZ-NRFANRHFSA-N 0 1 425.481 3.794 50 30 IHEAMN COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCN(C)C ZINC000009329064 569522871 /nfs/dbraw/zinc/52/28/71/569522871.db2.gz RLEBMEHILIAGIC-JOCHJYFZSA-N 0 1 438.524 3.622 50 30 IHEAMN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000015880060 525790569 /nfs/dbraw/zinc/79/05/69/525790569.db2.gz VQZRULHHMFSWGP-PGRDOPGGSA-N 0 1 435.476 3.524 50 30 IHEAMN O=C([N-]S(=O)(=O)Oc1ccc(Cl)c(Cl)c1)OC[C@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000035146945 527159274 /nfs/dbraw/zinc/15/92/74/527159274.db2.gz MNLPKDSJBRFWGA-MLGOLLRUSA-N 0 1 437.345 3.812 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)cc1OC ZINC000001166940 555664358 /nfs/dbraw/zinc/66/43/58/555664358.db2.gz HFFIYZDFUXOJAL-FQEVSTJZSA-N 0 1 436.489 3.939 50 30 IHEAMN C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000002972178 556152527 /nfs/dbraw/zinc/15/25/27/556152527.db2.gz HASFEJOLNZLCAP-SDNWHVSQSA-N 0 1 431.300 3.837 50 30 IHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1C ZINC000008897563 556230933 /nfs/dbraw/zinc/23/09/33/556230933.db2.gz UGKKUKRGCJUFBB-QFIPXVFZSA-N 0 1 437.540 3.709 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009236381 556263877 /nfs/dbraw/zinc/26/38/77/556263877.db2.gz WOEUURYPPQFOLX-IRLDBZIGSA-N 0 1 436.508 3.519 50 30 IHEAMN COc1ccc(Cl)cc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1 ZINC000013725006 556719310 /nfs/dbraw/zinc/71/93/10/556719310.db2.gz GLRKREPVAGOYSQ-FQEVSTJZSA-N 0 1 435.867 3.917 50 30 IHEAMN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000101294442 557270171 /nfs/dbraw/zinc/27/01/71/557270171.db2.gz IDDTWOBLCWHIRP-ZHHPLPSFSA-N 0 1 443.503 3.960 50 30 IHEAMN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102548709 557348950 /nfs/dbraw/zinc/34/89/50/557348950.db2.gz LHDNKMRQLHZVIW-YHSLPNTHSA-N 0 1 440.927 3.647 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1 ZINC000102550526 557358560 /nfs/dbraw/zinc/35/85/60/557358560.db2.gz QGQPFIZUGYEUCT-AYWGPLOBSA-N 0 1 444.487 3.729 50 30 IHEAMN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102651424 557361687 /nfs/dbraw/zinc/36/16/87/557361687.db2.gz LHDNKMRQLHZVIW-ZFGYKHQWSA-N 0 1 440.927 3.647 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000102702122 557365710 /nfs/dbraw/zinc/36/57/10/557365710.db2.gz HXIJDILNMOHWEP-HVESIFNPSA-N 0 1 426.450 3.688 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(O)c2)cc1Cl ZINC000102714104 557374495 /nfs/dbraw/zinc/37/44/95/557374495.db2.gz ZDTNNXVZXVNWJR-WOOAAIBNSA-N 0 1 440.839 3.977 50 30 IHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCOC)cc1OC ZINC000102860122 557399844 /nfs/dbraw/zinc/39/98/44/557399844.db2.gz GOFORFKRMASBKY-HOGKFDNTSA-N 0 1 439.508 3.861 50 30 IHEAMN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)C(=O)C(=O)N1C[C@H]1CCCO1 ZINC000102864703 557403927 /nfs/dbraw/zinc/40/39/27/557403927.db2.gz STKCCUIIKBQJLB-UKTJGKINSA-N 0 1 427.884 3.949 50 30 IHEAMN O=S(=O)(c1cccc(F)c1)N1CCC[C@@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309850 557776848 /nfs/dbraw/zinc/77/68/48/557776848.db2.gz ZSOGBPNPGIZKMN-QFIPXVFZSA-N 0 1 443.548 3.623 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)c(C)c1 ZINC000017146402 568929213 /nfs/dbraw/zinc/92/92/13/568929213.db2.gz PQPQWUGHMPSJPN-QFIPXVFZSA-N 0 1 430.460 3.883 50 30 biogenic IHEAMN N#Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2n[nH]c(-c3ccccc3)n2)cc1C(F)(F)F ZINC000089851313 569166263 /nfs/dbraw/zinc/16/62/63/569166263.db2.gz KBBODHPLXNNNRV-KRWDZBQOSA-N 0 1 447.442 3.888 50 30 IHEAMN N#Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)cc1C(F)(F)F ZINC000089851313 569166264 /nfs/dbraw/zinc/16/62/64/569166264.db2.gz KBBODHPLXNNNRV-KRWDZBQOSA-N 0 1 447.442 3.888 50 30 IHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020192413 569355833 /nfs/dbraw/zinc/35/58/33/569355833.db2.gz FTGIDVOQTWCKSO-QFIPXVFZSA-N 0 1 438.524 3.624 50 30 IHEAMN N#Cc1cccc(S(=O)(=O)Nc2cc(O)c(Br)cc2Br)c1 ZINC000225697953 569407148 /nfs/dbraw/zinc/40/71/48/569407148.db2.gz UWBKYPNLGSORJT-UHFFFAOYSA-N 0 1 432.093 3.590 50 30 IHEAMN C[C@@H](Sc1nc(-c2ccco2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(Br)cc1 ZINC000031773928 569457381 /nfs/dbraw/zinc/45/73/81/569457381.db2.gz IHBXADGEIHCRDA-SNVBAGLBSA-N 0 1 445.298 3.783 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000008739109 569472796 /nfs/dbraw/zinc/47/27/96/569472796.db2.gz FYXLOQMDGWDNBG-FQEVSTJZSA-N 0 1 449.419 3.991 50 30 IHEAMN CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000009007704 569496177 /nfs/dbraw/zinc/49/61/77/569496177.db2.gz DXNXURGSXVHHCW-HOGKFDNTSA-N 0 1 434.492 3.815 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000009302143 569520747 /nfs/dbraw/zinc/52/07/47/569520747.db2.gz KOPDRXHTKZKFKO-WOOAAIBNSA-N 0 1 449.334 3.985 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000009302143 569520748 /nfs/dbraw/zinc/52/07/48/569520748.db2.gz KOPDRXHTKZKFKO-WOOAAIBNSA-N 0 1 449.334 3.985 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)c1 ZINC000009433834 569534644 /nfs/dbraw/zinc/53/46/44/569534644.db2.gz AJVCNTGFRLNDLU-HXUWFJFHSA-N 0 1 434.404 3.975 50 30 IHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1C ZINC000102514188 520852953 /nfs/dbraw/zinc/85/29/53/520852953.db2.gz AJSGWLKXZXBYNB-HOGKFDNTSA-N 0 1 437.540 3.552 50 30 IHEAMN COc1cc(Br)cc(C=NNc2nnc3c4cccc(C)c4[nH]c3n2)c1O ZINC000012462985 522024366 /nfs/dbraw/zinc/02/43/66/522024366.db2.gz LDRIUTQRGCGMJR-DNTJNYDQSA-N 0 1 427.262 3.737 50 30 IHEAMN COc1cc2c(cc1OC)CN(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 523032092 /nfs/dbraw/zinc/03/20/92/523032092.db2.gz YZFORQMYRJBQOB-CNRXHOAUSA-N 0 1 441.568 3.587 50 30 biogenic IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020228609 523555336 /nfs/dbraw/zinc/55/53/36/523555336.db2.gz IFKIAHBIBDBCNB-QFIPXVFZSA-N 0 1 438.524 3.622 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020228609 523555343 /nfs/dbraw/zinc/55/53/43/523555343.db2.gz IFKIAHBIBDBCNB-QFIPXVFZSA-N 0 1 438.524 3.622 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000008914700 525391938 /nfs/dbraw/zinc/39/19/38/525391938.db2.gz KNHTVKFAZOVBHJ-SFHVURJKSA-N 0 1 426.450 3.845 50 30 IHEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(O)c2)cc1F ZINC000095875804 526022417 /nfs/dbraw/zinc/02/24/17/526022417.db2.gz BQMXYXINRNYYSP-OAQYLSRUSA-N 0 1 435.455 3.705 50 30 IHEAMN O=C([N-]S(=O)(=O)Oc1cc(Cl)ccc1Cl)OC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000012428506 527159699 /nfs/dbraw/zinc/15/96/99/527159699.db2.gz BSJGCPRSXNOXIC-SWLSCSKDSA-N 0 1 437.345 3.812 50 30 IHEAMN COc1ccc(CCNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCC2)cc1 ZINC000002227990 555759852 /nfs/dbraw/zinc/75/98/52/555759852.db2.gz BOTOINWJNYGGCQ-FQEVSTJZSA-N 0 1 429.524 3.595 50 30 IHEAMN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 ZINC000006445601 556088290 /nfs/dbraw/zinc/08/82/90/556088290.db2.gz GWGFYCKGKCYBOU-MRXNPFEDSA-N 0 1 436.689 3.673 50 30 IHEAMN CC(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)C(=O)C(=O)N2CCOCCO)cc1 ZINC000008438666 556174640 /nfs/dbraw/zinc/17/46/40/556174640.db2.gz HEQTYGDOUJKCIL-PXRHPAFUSA-N 0 1 435.520 3.797 50 30 IHEAMN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000008743771 556208110 /nfs/dbraw/zinc/20/81/10/556208110.db2.gz CRMUHZHZQGRWPD-NRFANRHFSA-N 0 1 426.488 3.753 50 30 IHEAMN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000008743771 556208111 /nfs/dbraw/zinc/20/81/11/556208111.db2.gz CRMUHZHZQGRWPD-NRFANRHFSA-N 0 1 426.488 3.753 50 30 IHEAMN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOC)ccc1O ZINC000008926850 556234458 /nfs/dbraw/zinc/23/44/58/556234458.db2.gz WHGFFTPYUSUXIH-IBGZPJMESA-N 0 1 431.872 3.669 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000009123728 556248232 /nfs/dbraw/zinc/24/82/32/556248232.db2.gz AOCLUJODJFGZMW-INIZCTEOSA-N 0 1 425.397 3.973 50 30 IHEAMN CCCOc1ccc(/C=N/N=C2/NC(=O)C(Cc3cccc(OC)c3)S2)cc1OC ZINC000012042378 556391542 /nfs/dbraw/zinc/39/15/42/556391542.db2.gz WPXKOTMFNWYGER-RXULLKCLSA-N 0 1 427.526 3.657 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccc(O)c(OC)c1 ZINC000004541052 556430327 /nfs/dbraw/zinc/43/03/27/556430327.db2.gz DKMYMACOUWJXBC-NRFANRHFSA-N 0 1 425.481 3.632 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1C ZINC000019928635 556946342 /nfs/dbraw/zinc/94/63/42/556946342.db2.gz UDVYMCOJDFDDRL-NRFANRHFSA-N 0 1 426.488 3.673 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c(C)c1 ZINC000019928838 556946675 /nfs/dbraw/zinc/94/66/75/556946675.db2.gz AKLUBWVFXBFRQR-NRFANRHFSA-N 0 1 426.488 3.673 50 30 IHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000020264566 557004421 /nfs/dbraw/zinc/00/44/21/557004421.db2.gz XVENGLWISXVCEO-HXUWFJFHSA-N 0 1 444.553 3.685 50 30 IHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1C ZINC000024116216 557137722 /nfs/dbraw/zinc/13/77/22/557137722.db2.gz TWCDIBIAXFFIMR-QFIPXVFZSA-N 0 1 438.499 3.839 50 30 IHEAMN Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(O)cc2)c1 ZINC000027662446 557268937 /nfs/dbraw/zinc/26/89/37/557268937.db2.gz GMHJHBXOZBXRPJ-QFIPXVFZSA-N 0 1 431.492 3.874 50 30 IHEAMN CCOC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102436751 557322568 /nfs/dbraw/zinc/32/25/68/557322568.db2.gz JEISALBHELUSEQ-DAMBIUFKSA-N 0 1 447.241 3.820 50 30 IHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000102525753 557353220 /nfs/dbraw/zinc/35/32/20/557353220.db2.gz KHIGIYZMCTUXBY-JBCNATCCSA-N 0 1 447.443 3.697 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(SC)s2)c1 ZINC000102575940 557355236 /nfs/dbraw/zinc/35/52/36/557355236.db2.gz HWEKCCPRFIEBFX-IBOXJLQUSA-N 0 1 439.518 3.895 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c(OC)c1 ZINC000102737500 557379904 /nfs/dbraw/zinc/37/99/04/557379904.db2.gz JDPXWAQGTGZLNI-MOBKVPTQSA-N 0 1 430.460 3.721 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1OC ZINC000102804657 557386498 /nfs/dbraw/zinc/38/64/98/557386498.db2.gz IIEYQBNZAKPWSI-YDJIHCHBSA-N 0 1 438.411 3.766 50 30 IHEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102800280 557390240 /nfs/dbraw/zinc/39/02/40/557390240.db2.gz WRHRYLDKCZSFHV-DPGTYXLWSA-N 0 1 442.855 3.849 50 30 IHEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCO)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102874020 557396235 /nfs/dbraw/zinc/39/62/35/557396235.db2.gz GNBHZKPTISLFQM-SELCWUDQSA-N 0 1 430.298 3.562 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102858221 557399163 /nfs/dbraw/zinc/39/91/63/557399163.db2.gz FQEMZUQRRUATKX-YDJIHCHBSA-N 0 1 434.404 3.818 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 ZINC000102861766 557402137 /nfs/dbraw/zinc/40/21/37/557402137.db2.gz QOPRZJNDNDYWJA-HOGKFDNTSA-N 0 1 430.460 3.721 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c1 ZINC000102879632 557407343 /nfs/dbraw/zinc/40/73/43/557407343.db2.gz KOLHOUBUUJTTEL-MOBKVPTQSA-N 0 1 430.460 3.721 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000102880661 557407725 /nfs/dbraw/zinc/40/77/25/557407725.db2.gz GZJWXPATSGRIBU-NHFXJNLRSA-N 0 1 428.916 3.640 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)c(OC)c2)c1 ZINC000006282963 568881832 /nfs/dbraw/zinc/88/18/32/568881832.db2.gz TYMNVLBMFICESM-OAQYLSRUSA-N 0 1 435.432 3.781 50 30 IHEAMN COc1ccc(Cc2n[nH]c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1 ZINC000010076532 569299314 /nfs/dbraw/zinc/29/93/14/569299314.db2.gz OLWWCNNCYDGTFV-UHFFFAOYSA-N 0 1 439.566 3.947 50 30 IHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020150214 569336530 /nfs/dbraw/zinc/33/65/30/569336530.db2.gz KRJRSWGOPGNDPS-LJQANCHMSA-N 0 1 443.569 3.689 50 30 IHEAMN CSCC[C@@H](C(=O)C(C#N)c1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O ZINC000003329628 569446383 /nfs/dbraw/zinc/44/63/83/569446383.db2.gz JJBLBINLDWSIGL-RDJZCZTQSA-N 0 1 435.530 3.890 50 30 IHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000008738873 569472691 /nfs/dbraw/zinc/47/26/91/569472691.db2.gz MBGYNYIJJAGGID-LJQANCHMSA-N 0 1 436.395 3.692 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1OC ZINC000009185643 569510129 /nfs/dbraw/zinc/51/01/29/569510129.db2.gz ATOISKIURNCVIY-HXUWFJFHSA-N 0 1 438.411 3.922 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009272955 569518000 /nfs/dbraw/zinc/51/80/00/569518000.db2.gz LUSQQUXHQXZVEY-OAQYLSRUSA-N 0 1 435.432 3.781 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000009333734 569523110 /nfs/dbraw/zinc/52/31/10/569523110.db2.gz LQOYPPUOANNNKX-WOOAAIBNSA-N 0 1 449.334 3.985 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009350103 569524789 /nfs/dbraw/zinc/52/47/89/569524789.db2.gz UAUVWDZQOUFCER-HXUWFJFHSA-N 0 1 440.452 3.607 50 30 IHEAMN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 ZINC000009353057 569524861 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3.848 50 30 IHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000019928829 556946581 /nfs/dbraw/zinc/94/65/81/556946581.db2.gz URNAGMHVIXJDLH-OAQYLSRUSA-N 0 1 426.488 3.673 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000019928829 556946585 /nfs/dbraw/zinc/94/65/85/556946585.db2.gz URNAGMHVIXJDLH-OAQYLSRUSA-N 0 1 426.488 3.673 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1 ZINC000102550518 557358623 /nfs/dbraw/zinc/35/86/23/557358623.db2.gz QGQPFIZUGYEUCT-ZHHPLPSFSA-N 0 1 444.487 3.729 50 30 IHEAMN CN(C)[C@H](CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccncc1)c1cccs1 ZINC000102709974 557367964 /nfs/dbraw/zinc/36/79/64/557367964.db2.gz QZBSMSJCJYZMNL-ZXBXCRBPSA-N 0 1 433.533 3.868 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)cc1F ZINC000102742049 557376274 /nfs/dbraw/zinc/37/62/74/557376274.db2.gz IIJVUBULLBAJCG-MRJHHRETSA-N 0 1 436.414 3.990 50 30 IHEAMN COc1ccc(Cl)cc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1 ZINC000102752623 557383212 /nfs/dbraw/zinc/38/32/12/557383212.db2.gz KHMFGPZSWVEMCD-YDJIHCHBSA-N 0 1 435.867 3.761 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c1 ZINC000102864388 557404065 /nfs/dbraw/zinc/40/40/65/557404065.db2.gz HHIKAYGNGPWCDI-MRJHHRETSA-N 0 1 435.455 3.543 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102866479 557404450 /nfs/dbraw/zinc/40/44/50/557404450.db2.gz OJQUYTZPUXNFGF-MOBKVPTQSA-N 0 1 449.459 3.927 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1 ZINC000102887422 557405052 /nfs/dbraw/zinc/40/50/52/557405052.db2.gz JOIBHSSJEZODTL-NHFXJNLRSA-N 0 1 443.883 3.569 50 30 IHEAMN COc1ccc(CCNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 ZINC000003311049 562934051 /nfs/dbraw/zinc/93/40/51/562934051.db2.gz JMWPGNGOCWDSHW-OAQYLSRUSA-N 0 1 443.551 3.985 50 30 IHEAMN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020264784 563024262 /nfs/dbraw/zinc/02/42/62/563024262.db2.gz USLSRIOWUXHWCJ-HSZRJFAPSA-N 0 1 446.503 3.652 50 30 IHEAMN CCOC(=O)c1sc(NC(=O)CSc2nc(Cc3ccccc3)n[nH]2)c(C#N)c1C ZINC000006492007 568925579 /nfs/dbraw/zinc/92/55/79/568925579.db2.gz ZZOORLXFASBXBG-UHFFFAOYSA-N 0 1 441.538 3.545 50 30 IHEAMN Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)ccc1OCC(C)C ZINC000008901257 568927331 /nfs/dbraw/zinc/92/73/31/568927331.db2.gz JFMVFDLMKNRJIG-JOCHJYFZSA-N 0 1 437.540 3.565 50 30 biogenic IHEAMN CSCC[C@@H](C(=O)C(C#N)c1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O ZINC000003329626 569446393 /nfs/dbraw/zinc/44/63/93/569446393.db2.gz JJBLBINLDWSIGL-WBVHZDCISA-N 0 1 435.530 3.890 50 30 IHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000008816972 569476809 /nfs/dbraw/zinc/47/68/09/569476809.db2.gz KGQZIOKAOQLHNS-MRJHHRETSA-N 0 1 426.488 3.598 50 30 IHEAMN CCOc1ccc(NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)cc1OCC ZINC000040033597 569483163 /nfs/dbraw/zinc/48/31/63/569483163.db2.gz STWSQCXEIFUBNZ-UHFFFAOYSA-N 0 1 436.556 3.502 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008996618 569495752 /nfs/dbraw/zinc/49/57/52/569495752.db2.gz VCFYQZYEMCKKTM-MOBKVPTQSA-N 0 1 436.552 3.976 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c1 ZINC000009008911 569496327 /nfs/dbraw/zinc/49/63/27/569496327.db2.gz ANPMUMMLZVUAIG-QFIPXVFZSA-N 0 1 430.460 3.877 50 30 IHEAMN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OCC ZINC000009046171 569498242 /nfs/dbraw/zinc/49/82/42/569498242.db2.gz MBBGDHXLMSDUNE-YDJIHCHBSA-N 0 1 444.553 3.529 50 30 IHEAMN C=CCN(C(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1C)c1ccccc1 ZINC000009490043 569540076 /nfs/dbraw/zinc/54/00/76/569540076.db2.gz QLRWEJJLZFVVAR-UHFFFAOYSA-N 0 1 431.521 3.729 50 30 IHEAMN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)c1C#N ZINC000009578676 569548403 /nfs/dbraw/zinc/54/84/03/569548403.db2.gz ZYHGWVCHUPIDNK-KRWDZBQOSA-N 0 1 436.541 3.672 50 30 IHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c(C)c1 ZINC000019928922 519020292 /nfs/dbraw/zinc/02/02/92/519020292.db2.gz RDJFFHLZQNVINH-QFIPXVFZSA-N 0 1 438.499 3.839 50 30 IHEAMN CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(Cc3cccnc3)CC2)C1=O ZINC000012157080 519340597 /nfs/dbraw/zinc/34/05/97/519340597.db2.gz WDRCUYRHGFEGEU-HHHXNRCGSA-N 0 1 444.579 3.630 50 30 IHEAMN CCC1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O ZINC000051366867 523607263 /nfs/dbraw/zinc/60/72/63/523607263.db2.gz ZPDGXCIMQQTTNE-GIUUDRRCSA-N 0 1 427.526 3.957 50 30 IHEAMN COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)cc1 ZINC000015227139 524383195 /nfs/dbraw/zinc/38/31/95/524383195.db2.gz YMQYNXDVXWFISZ-XDHOZWIPSA-N 0 1 429.457 3.658 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096101660 525222157 /nfs/dbraw/zinc/22/21/57/525222157.db2.gz WMZCQHYNAAIUSY-OAQYLSRUSA-N 0 1 435.455 3.699 50 30 IHEAMN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000012323154 526485016 /nfs/dbraw/zinc/48/50/16/526485016.db2.gz RYEFSGQHKKEJGU-QFIPXVFZSA-N 0 1 446.507 3.987 50 30 IHEAMN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000013690096 527607249 /nfs/dbraw/zinc/60/72/49/527607249.db2.gz WRYXFHHJIOOFET-FQEVSTJZSA-N 0 1 436.899 3.864 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001153675 555657896 /nfs/dbraw/zinc/65/78/96/555657896.db2.gz FXKZDQJAWOHRKK-LJQANCHMSA-N 0 1 446.419 3.566 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1OC ZINC000008740799 556206580 /nfs/dbraw/zinc/20/65/80/556206580.db2.gz SOHVKWLJLKTVMY-NRFANRHFSA-N 0 1 430.460 3.877 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008926685 556234398 /nfs/dbraw/zinc/23/43/98/556234398.db2.gz VGHONIAQXJZECM-IBGZPJMESA-N 0 1 431.872 3.582 50 30 IHEAMN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOC)ccc1O ZINC000008926686 556234483 /nfs/dbraw/zinc/23/44/83/556234483.db2.gz WHGFFTPYUSUXIH-LJQANCHMSA-N 0 1 431.872 3.669 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 ZINC000009065244 556244586 /nfs/dbraw/zinc/24/45/86/556244586.db2.gz RRYDQCJFOVDQPP-QFIPXVFZSA-N 0 1 430.460 3.877 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009236376 556263868 /nfs/dbraw/zinc/26/38/68/556263868.db2.gz WOEUURYPPQFOLX-UNMCSNQZSA-N 0 1 436.508 3.519 50 30 IHEAMN CCc1ccc(N2C(=O)C(=CNc3cccc(Br)c3)C(=O)NC2=S)cc1 ZINC000009323909 556281795 /nfs/dbraw/zinc/28/17/95/556281795.db2.gz BPCJOEXJTAOLSZ-BTZNOAQDSA-N 0 1 430.327 3.778 50 30 IHEAMN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1 ZINC000011913825 556672713 /nfs/dbraw/zinc/67/27/13/556672713.db2.gz RACZKQLAVFTJKK-FPOVZHCZSA-N 0 1 439.533 3.575 50 30 IHEAMN CCOc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+](CCOC)CCOC)C2=O)cc1 ZINC000013813998 556743995 /nfs/dbraw/zinc/74/39/95/556743995.db2.gz PDMQJAFERANWIW-JCMHNJIXSA-N 0 1 427.497 3.502 50 30 IHEAMN CCCCCCCCCCn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000097944164 556815166 /nfs/dbraw/zinc/81/51/66/556815166.db2.gz MWLRRQAQRWUVIV-LFVJCYFKSA-N 0 1 440.548 3.716 50 30 biogenic IHEAMN CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000019582776 556820454 /nfs/dbraw/zinc/82/04/54/556820454.db2.gz WNRNPVGDUOWQFN-GOSISDBHSA-N 0 1 429.314 3.589 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000017837966 557125159 /nfs/dbraw/zinc/12/51/59/557125159.db2.gz ZXPPCUMGQXIGHS-JOCHJYFZSA-N 0 1 430.460 3.877 50 30 IHEAMN COc1ccccc1NS(=O)(=O)c1ccc2oc(=S)n(CN(C)CCC#N)c2c1 ZINC000025158984 557197666 /nfs/dbraw/zinc/19/76/66/557197666.db2.gz KKNZKHIGGTZZBD-UHFFFAOYSA-N 0 1 432.527 3.576 50 30 IHEAMN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000101294444 557270200 /nfs/dbraw/zinc/27/02/00/557270200.db2.gz IDDTWOBLCWHIRP-AYWGPLOBSA-N 0 1 443.503 3.960 50 30 IHEAMN C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c1 ZINC000101314013 557272554 /nfs/dbraw/zinc/27/25/54/557272554.db2.gz ZYCZDIQXFPFVEO-ZHHPLPSFSA-N 0 1 443.503 3.960 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SC)s2)c1 ZINC000102593291 557357212 /nfs/dbraw/zinc/35/72/12/557357212.db2.gz MLVYLJYNNZJGEJ-DPEHCCBOSA-N 0 1 443.506 3.796 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1OC ZINC000102692766 557364538 /nfs/dbraw/zinc/36/45/38/557364538.db2.gz WHTTZZJLPQDSPP-JBCNATCCSA-N 0 1 430.460 3.721 50 30 IHEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCO)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102874019 557396239 /nfs/dbraw/zinc/39/62/39/557396239.db2.gz GNBHZKPTISLFQM-GHNGSUTGSA-N 0 1 430.298 3.562 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000102889179 557405126 /nfs/dbraw/zinc/40/51/26/557405126.db2.gz MMRUJKBEVRLHHZ-MRJHHRETSA-N 0 1 425.481 3.638 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000102880152 557407632 /nfs/dbraw/zinc/40/76/32/557407632.db2.gz WDJJCUZZBHDBHV-YDJIHCHBSA-N 0 1 446.906 3.861 50 30 IHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000102880152 557407634 /nfs/dbraw/zinc/40/76/34/557407634.db2.gz WDJJCUZZBHDBHV-YDJIHCHBSA-N 0 1 446.906 3.861 50 30 IHEAMN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000008399497 568812759 /nfs/dbraw/zinc/81/27/59/568812759.db2.gz BVXPAIYPDVNWDM-OQLLNIDSSA-N 0 1 446.887 3.884 50 30 IHEAMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1O ZINC000009933310 568819657 /nfs/dbraw/zinc/81/96/57/568819657.db2.gz JNIJESIKHVXSJI-CPNJWEJPSA-N 0 1 436.533 3.913 50 30 IHEAMN CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)Nc2cccc(C#N)c2)c1 ZINC000065116196 569107154 /nfs/dbraw/zinc/10/71/54/569107154.db2.gz CAECXHLTQYNFHI-UHFFFAOYSA-N 0 1 440.481 3.543 50 30 IHEAMN O[C@H](CON=C1c2ccccc2-c2ccccc21)CN1CCN(Cc2ccccc2)CC1 ZINC000019891811 569331765 /nfs/dbraw/zinc/33/17/65/569331765.db2.gz BBNPWWIZHQZVIY-QFIPXVFZSA-N 0 1 427.548 3.615 50 30 IHEAMN COc1ccccc1[C@H]1C(C(=O)c2cc(C)c(C)cc2[O-])=C(O)C(=O)N1CCC[NH+](C)C ZINC000020309994 569359879 /nfs/dbraw/zinc/35/98/79/569359879.db2.gz UCAPSZZYEOFNQK-QFIPXVFZSA-N 0 1 438.524 3.548 50 30 IHEAMN COc1cc(OC)cc(C(=O)N2CCC[C@@]3(C2)Nc2cccnc2N=C3NC2CCCC2)c1 ZINC000096309790 569392391 /nfs/dbraw/zinc/39/23/91/569392391.db2.gz SPEPDFHNEUSSJC-VWLOTQADSA-N 0 1 449.555 3.952 50 30 biogenic IHEAMN COc1ccccc1CCC(=O)N1CC[C@@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096310024 569392569 /nfs/dbraw/zinc/39/25/69/569392569.db2.gz RKQUWLUUZMQFCD-VWLOTQADSA-N 0 1 433.556 3.873 50 30 biogenic IHEAMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3CCN(C(=O)CC)CC3)cc2)c1O ZINC000004121327 569459946 /nfs/dbraw/zinc/45/99/46/569459946.db2.gz IOGKRYJZFFAUFW-HZHRSRAPSA-N 0 1 426.473 3.508 50 30 IHEAMN N=c1[nH]n(C(=O)c2ccncc2)c(N)c1N=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000008694847 569470101 /nfs/dbraw/zinc/47/01/01/569470101.db2.gz YWDOVJFGMWDCQV-QSLPWZOOSA-N 0 1 443.311 3.502 50 30 IHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2c2ncccn2)cc1 ZINC000009128946 569505662 /nfs/dbraw/zinc/50/56/62/569505662.db2.gz UALTVYXBDOFYFX-GOSISDBHSA-N 0 1 449.850 3.700 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000009435212 569534778 /nfs/dbraw/zinc/53/47/78/569534778.db2.gz ISONFZVPSNTZKU-HXUWFJFHSA-N 0 1 434.404 3.975 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)C)cc1 ZINC000009436854 569534909 /nfs/dbraw/zinc/53/49/09/569534909.db2.gz NUBSRWCFCJCNJN-JOCHJYFZSA-N 0 1 437.492 3.806 50 30 IHEAMN C#CCOC[C@@H](O)CN(Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2C)=NO1 ZINC000036145931 518302002 /nfs/dbraw/zinc/30/20/02/518302002.db2.gz XRJBRVYGYMNUSF-FCHUYYIVSA-N 0 1 426.944 3.654 50 30 IHEAMN C/C(=N\N=C1\NC(=O)[C@H](Cc2ccccc2Cl)S1)[C@H]1Cc2ccccc2C(=O)O1 ZINC000012195073 518461328 /nfs/dbraw/zinc/46/13/28/518461328.db2.gz COLDMQUEJXBEFL-OSKVOAQMSA-N 0 1 427.913 3.628 50 30 IHEAMN C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCc4nc[nH]c4C3)c(C)c2cc1Cl ZINC000013550346 518611332 /nfs/dbraw/zinc/61/13/32/518611332.db2.gz VESIWXCYESZJOX-UHFFFAOYSA-N 0 1 427.888 3.560 50 30 IHEAMN C=CCOc1c(Br)cc([C@H]2NC(=N)Nc3nc4ccccc4n32)cc1OCC ZINC000012520456 519003365 /nfs/dbraw/zinc/00/33/65/519003365.db2.gz NAABBTLYBACISY-SFHVURJKSA-N 0 1 442.317 3.859 50 30 IHEAMN C=CCn1c(=O)sc2cc(NS(=O)(=O)c3ccccc3Br)ccc21 ZINC000046017759 519165302 /nfs/dbraw/zinc/16/53/02/519165302.db2.gz WBXQUTFCLICPJO-UHFFFAOYSA-N 0 1 425.329 3.812 50 30 IHEAMN CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(Cc3cccnc3)CC2)C1=O ZINC000012157075 519339487 /nfs/dbraw/zinc/33/94/87/519339487.db2.gz WDRCUYRHGFEGEU-MHZLTWQESA-N 0 1 444.579 3.630 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC ZINC000009179139 525224543 /nfs/dbraw/zinc/22/45/43/525224543.db2.gz RDGIKSLAGIIRFW-JOCHJYFZSA-N 0 1 430.460 3.877 50 30 IHEAMN N#Cc1c(NC(=O)CCN2CCN(CCOc3ccccc3)CC2)sc2c1CCCC2 ZINC000022911949 526528229 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COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000102537748 523372841 /nfs/dbraw/zinc/37/28/41/523372841.db2.gz BPUNXADZRYOOPS-NHFXJNLRSA-N 0 1 428.916 3.640 50 30 IHEAMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 ZINC000102881702 524889347 /nfs/dbraw/zinc/88/93/47/524889347.db2.gz ZZFMYRHSUYNNQJ-HOGKFDNTSA-N 0 1 448.450 3.860 50 30 IHEAMN CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O ZINC000000674226 555533163 /nfs/dbraw/zinc/53/31/63/555533163.db2.gz IKWRILOFAAQNAW-LJQANCHMSA-N 0 1 430.457 3.619 50 30 IHEAMN Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)cc(Br)c1O ZINC000001022876 555604100 /nfs/dbraw/zinc/60/41/00/555604100.db2.gz WPDMXXBPALIJAO-UFWORHAWSA-N 0 1 437.091 3.818 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008951536 556235732 /nfs/dbraw/zinc/23/57/32/556235732.db2.gz QXRQXHLJXPXXNU-QFIPXVFZSA-N 0 1 439.508 3.935 50 30 IHEAMN COc1ccccc1NC(=NS(=O)(=O)c1ccc(F)cc1)Nc1nc(C)cc(C)n1 ZINC000013784773 556308915 /nfs/dbraw/zinc/30/89/15/556308915.db2.gz SBBHVLQPVQUEHV-UHFFFAOYSA-N 0 1 429.477 3.510 50 30 IHEAMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3)ccc2O1 ZINC000015934794 556565633 /nfs/dbraw/zinc/56/56/33/556565633.db2.gz GZKWNXNTDIWVOX-SBUREZEXSA-N 0 1 443.503 3.875 50 30 IHEAMN COc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1Cc1ccco1 ZINC000016807341 556644418 /nfs/dbraw/zinc/64/44/18/556644418.db2.gz LAAISLTYMUATIH-QFIPXVFZSA-N 0 1 447.443 3.838 50 30 IHEAMN CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000019582773 556820346 /nfs/dbraw/zinc/82/03/46/556820346.db2.gz WNRNPVGDUOWQFN-SFHVURJKSA-N 0 1 429.314 3.589 50 30 IHEAMN COc1cc([N+](=O)[O-])cc(/C=N/CCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1O ZINC000019849900 556930558 /nfs/dbraw/zinc/93/05/58/556930558.db2.gz NKQOHIQCOZZWKW-ZVBGSRNCSA-N 0 1 428.323 3.767 50 30 IHEAMN CCCCCCCNC(=O)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O ZINC000098048407 557047016 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O=C(c1ccc2c(c1)OCO2)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(F)c1 ZINC000015934943 556566089 /nfs/dbraw/zinc/56/60/89/556566089.db2.gz RIABCOGFXOTQEE-OAQYLSRUSA-N 0 1 432.407 3.728 50 30 IHEAMN CCOc1ccc([C@H]2C(C(=O)c3cccc(OCC)c3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000016733787 556632482 /nfs/dbraw/zinc/63/24/82/556632482.db2.gz PDVZHJLKCIPEOB-QFIPXVFZSA-N 0 1 438.524 3.624 50 30 IHEAMN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCN(C)C ZINC000019972585 556956376 /nfs/dbraw/zinc/95/63/76/556956376.db2.gz UUTXOXFQPHISMX-JOCHJYFZSA-N 0 1 438.524 3.542 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020057762 556975315 /nfs/dbraw/zinc/97/53/15/556975315.db2.gz CVAOQPDBAPIYHI-QFIPXVFZSA-N 0 1 438.524 3.622 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020057762 556975319 /nfs/dbraw/zinc/97/53/19/556975319.db2.gz CVAOQPDBAPIYHI-QFIPXVFZSA-N 0 1 438.524 3.622 50 30 IHEAMN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OCC ZINC000020280647 557005346 /nfs/dbraw/zinc/00/53/46/557005346.db2.gz GHCTXPARFUKTDZ-FQEVSTJZSA-N 0 1 444.553 3.685 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1OC ZINC000017251028 557042697 /nfs/dbraw/zinc/04/26/97/557042697.db2.gz VUSUVUMIZPQJCG-OAQYLSRUSA-N 0 1 425.481 3.707 50 30 IHEAMN CCCCCCCNC(=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O ZINC000098048408 557046970 /nfs/dbraw/zinc/04/69/70/557046970.db2.gz BHURSMRZIJZSDP-IBGZPJMESA-N 0 1 433.892 3.921 50 30 IHEAMN Cc1ccc(-c2cc(C(=O)N3CCC(NC(=O)c4cccc(C#N)c4)CC3)n[nH]2)cc1C ZINC000049406583 557101904 /nfs/dbraw/zinc/10/19/04/557101904.db2.gz RTMYASOILMUBKY-UHFFFAOYSA-N 0 1 427.508 3.600 50 30 IHEAMN COc1cc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O ZINC000018196923 557248392 /nfs/dbraw/zinc/24/83/92/557248392.db2.gz WYBVLXKKFILJJI-FQEVSTJZSA-N 0 1 426.425 3.891 50 30 IHEAMN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(OC(C)C)c1 ZINC000102379292 557321459 /nfs/dbraw/zinc/32/14/59/557321459.db2.gz VMRSRMYPNVEGLJ-MOBKVPTQSA-N 0 1 446.507 3.831 50 30 IHEAMN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000102530041 557341503 /nfs/dbraw/zinc/34/15/03/557341503.db2.gz GYNGMBPKSLONPG-JBCNATCCSA-N 0 1 426.488 3.598 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1 ZINC000102535267 557344891 /nfs/dbraw/zinc/34/48/91/557344891.db2.gz NBRJDJPKLPSVCM-GHNGSUTGSA-N 0 1 430.298 3.907 50 30 IHEAMN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102651420 557361648 /nfs/dbraw/zinc/36/16/48/557361648.db2.gz LHDNKMRQLHZVIW-FEETXENISA-N 0 1 440.927 3.647 50 30 IHEAMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3)ccc2O1 ZINC000102771388 557381927 /nfs/dbraw/zinc/38/19/27/557381927.db2.gz ZQJSTVBQLVGSRC-JOEKOPGZSA-N 0 1 443.503 3.719 50 30 IHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccco2)nc1C ZINC000102875916 557397172 /nfs/dbraw/zinc/39/71/72/557397172.db2.gz HBVVFYANUPSIMU-UYTDBDHRSA-N 0 1 438.461 3.766 50 30 IHEAMN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000102857358 557398904 /nfs/dbraw/zinc/39/89/04/557398904.db2.gz KIKPCDZEPHDSJC-IXCJUEIHSA-N 0 1 443.883 3.655 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)cc1 ZINC000102888107 557405096 /nfs/dbraw/zinc/40/50/96/557405096.db2.gz AETKXDJMPPHLFL-HOGKFDNTSA-N 0 1 439.508 3.885 50 30 IHEAMN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000102884898 557409144 /nfs/dbraw/zinc/40/91/44/557409144.db2.gz PZVADWGXGUAPHZ-MOBKVPTQSA-N 0 1 429.476 3.887 50 30 IHEAMN COc1ccc(NC2=C[C@@](C)(O)[C@H](C(C)=O)[C@@H](c3ccc4c(c3)OCO4)C2C(C)=O)cc1 ZINC000004083431 562941683 /nfs/dbraw/zinc/94/16/83/562941683.db2.gz DXWPMPKRONMHRN-ISJGIBHGSA-N 0 1 437.492 3.823 50 30 IHEAMN CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1 ZINC000006197098 562946482 /nfs/dbraw/zinc/94/64/82/562946482.db2.gz YGAQKCHQQVDBPL-KRWDZBQOSA-N 0 1 425.466 3.930 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000017145963 563021484 /nfs/dbraw/zinc/02/14/84/563021484.db2.gz VWIXGHRUCAKUCY-FQEVSTJZSA-N 0 1 428.916 3.797 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000017145963 563021485 /nfs/dbraw/zinc/02/14/85/563021485.db2.gz VWIXGHRUCAKUCY-FQEVSTJZSA-N 0 1 428.916 3.797 50 30 IHEAMN Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020264781 563024209 /nfs/dbraw/zinc/02/42/09/563024209.db2.gz USLSRIOWUXHWCJ-QHCPKHFHSA-N 0 1 446.503 3.652 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000006135898 568845034 /nfs/dbraw/zinc/84/50/34/568845034.db2.gz GUODENKHNCDNDS-HSZRJFAPSA-N 0 1 443.503 3.935 50 30 IHEAMN Cc1nc2ccccc2c(=O)n1N=Cc1cc(Br)cc(Br)c1O ZINC000252634614 569207168 /nfs/dbraw/zinc/20/71/68/569207168.db2.gz WPDMXXBPALIJAO-UHFFFAOYSA-N 0 1 437.091 3.818 50 30 IHEAMN Cc1ccc(N2CCN(C[C@@H](O)CON=C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019891780 569331759 /nfs/dbraw/zinc/33/17/59/569331759.db2.gz YRYNPSIHZNAKSU-JOCHJYFZSA-N 0 1 427.548 3.928 50 30 IHEAMN Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Cl)c2)cc1C ZINC000020309909 569359781 /nfs/dbraw/zinc/35/97/81/569359781.db2.gz UQRAUJLYXCCLGK-FQEVSTJZSA-N 0 1 428.916 3.802 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c1 ZINC000008837605 569478224 /nfs/dbraw/zinc/47/82/24/569478224.db2.gz LLJICWHSAPDJTE-NRFANRHFSA-N 0 1 435.455 3.699 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000008899686 569484107 /nfs/dbraw/zinc/48/41/07/569484107.db2.gz KIXGQGCVZYVNDG-NRFANRHFSA-N 0 1 445.431 3.777 50 30 IHEAMN C=CCN1C(=O)NC(=O)/C(=C/c2cc(C)n(-c3ccccc3Br)c2C)C1=O ZINC000009310541 569521779 /nfs/dbraw/zinc/52/17/79/569521779.db2.gz 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COc1ccc(-c2n[nH]c(=S)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000002700127 555800480 /nfs/dbraw/zinc/80/04/80/555800480.db2.gz KHWJCTNXNBTRPZ-SRZZPIQSSA-N 0 1 430.486 3.533 50 30 IHEAMN COc1ccc(C(=N)NOC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1 ZINC000006212343 556080668 /nfs/dbraw/zinc/08/06/68/556080668.db2.gz RGAVWMHISPUQCN-UHFFFAOYSA-N 0 1 435.318 3.998 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008738837 556205455 /nfs/dbraw/zinc/20/54/55/556205455.db2.gz IUKVOHXIGRNGMT-OAQYLSRUSA-N 0 1 435.455 3.699 50 30 IHEAMN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008740895 556206593 /nfs/dbraw/zinc/20/65/93/556206593.db2.gz QKGRQAJEKWBKNC-LJQANCHMSA-N 0 1 435.392 3.683 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)cc1Cl ZINC000008817324 556217996 /nfs/dbraw/zinc/21/79/96/556217996.db2.gz MLZBFGCGYPBIKP-LJQANCHMSA-N 0 1 432.904 3.780 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 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/nfs/dbraw/zinc/64/36/91/556643691.db2.gz CHDWXSBCQMMYSW-QFIPXVFZSA-N 0 1 437.492 3.875 50 30 IHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000019885222 556938340 /nfs/dbraw/zinc/93/83/40/556938340.db2.gz JGHSXSZZNWEJDF-QFIPXVFZSA-N 0 1 438.499 3.839 50 30 IHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000019885222 556938343 /nfs/dbraw/zinc/93/83/43/556938343.db2.gz JGHSXSZZNWEJDF-QFIPXVFZSA-N 0 1 438.499 3.839 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000019928627 556946327 /nfs/dbraw/zinc/94/63/27/556946327.db2.gz AFFXAPGOIWINFB-JOCHJYFZSA-N 0 1 438.524 3.542 50 30 IHEAMN CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2[O-])[C@@H]1c1ccncc1 ZINC000020309973 557007195 /nfs/dbraw/zinc/00/71/95/557007195.db2.gz OCPRRIXBDBTTBO-QFIPXVFZSA-N 0 1 437.540 3.714 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(O)c2)cc1F ZINC000009472337 557147003 /nfs/dbraw/zinc/14/70/03/557147003.db2.gz XLNZJZODMFHODU-OAQYLSRUSA-N 0 1 434.423 3.713 50 30 IHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000101288276 557268650 /nfs/dbraw/zinc/26/86/50/557268650.db2.gz QGZLCPYRAYABLE-HOGKFDNTSA-N 0 1 427.460 3.663 50 30 IHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000101288162 557268658 /nfs/dbraw/zinc/26/86/58/557268658.db2.gz FXQACYRSJSRKMG-HOGKFDNTSA-N 0 1 427.460 3.663 50 30 IHEAMN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000102369308 557318770 /nfs/dbraw/zinc/31/87/70/557318770.db2.gz JMGIYKIAUKBQGY-HOGKFDNTSA-N 0 1 429.476 3.886 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)c1 ZINC000102484056 557330748 /nfs/dbraw/zinc/33/07/48/557330748.db2.gz ZGWJSHMZTUDSID-MOBKVPTQSA-N 0 1 431.492 3.712 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102718423 557375264 /nfs/dbraw/zinc/37/52/64/557375264.db2.gz PRQHVZVXLTYHEP-WOOAAIBNSA-N 0 1 435.392 3.526 50 30 IHEAMN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102806131 557386990 /nfs/dbraw/zinc/38/69/90/557386990.db2.gz NTFHACAJWGAVGC-LFVOPCPISA-N 0 1 435.392 3.526 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000102806347 557387270 /nfs/dbraw/zinc/38/72/70/557387270.db2.gz BWPIHWLOMVIHSZ-GROYHEBESA-N 0 1 425.441 3.621 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102806347 557387275 /nfs/dbraw/zinc/38/72/75/557387275.db2.gz BWPIHWLOMVIHSZ-GROYHEBESA-N 0 1 425.441 3.621 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1OC ZINC000102884484 557408962 /nfs/dbraw/zinc/40/89/62/557408962.db2.gz BFZASXUCLMJPEO-HOGKFDNTSA-N 0 1 439.508 3.941 50 30 IHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000102897495 557411020 /nfs/dbraw/zinc/41/10/20/557411020.db2.gz LEOJRFHSCMXASP-MOBKVPTQSA-N 0 1 438.524 3.554 50 30 IHEAMN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000102897495 557411027 /nfs/dbraw/zinc/41/10/27/557411027.db2.gz LEOJRFHSCMXASP-MOBKVPTQSA-N 0 1 438.524 3.554 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000102896923 557411202 /nfs/dbraw/zinc/41/12/02/557411202.db2.gz FYCLLHODDMKSSH-HOGKFDNTSA-N 0 1 447.443 3.681 50 30 IHEAMN COC(=O)C1=C(O)C(=C(C)NN=c2[nH]c3ccccc3c3ccccc32)C(=O)CC1(C)C ZINC000103694581 557440959 /nfs/dbraw/zinc/44/09/59/557440959.db2.gz OPCJWNHKJFKZHZ-URBQWANRSA-N 0 1 431.492 3.936 50 30 IHEAMN C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N(C)Cc1nc3ccccc3s1)C2 ZINC000014753270 568826929 /nfs/dbraw/zinc/82/69/29/568826929.db2.gz CVBSOULCVRPCQO-KRWDZBQOSA-N 0 1 435.597 3.904 50 30 IHEAMN CCCCC1SC(=NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccccc2)NC1=O ZINC000252634257 569206206 /nfs/dbraw/zinc/20/62/06/569206206.db2.gz WLYXFXLRHDVTNN-LJQANCHMSA-N 0 1 445.566 3.874 50 30 IHEAMN CCOc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCN(C)CC3)c3ccccc23)cc1 ZINC000020439383 569365688 /nfs/dbraw/zinc/36/56/88/569365688.db2.gz JIQIVJFSAXFQMW-YYVWFHOOSA-N 0 1 447.579 3.544 50 30 IHEAMN CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCOCC3)C2=O)c2cc(OC)ccc21 ZINC000028182806 569408782 /nfs/dbraw/zinc/40/87/82/569408782.db2.gz RTFJOYSWAPNHLV-FMCGGJTJSA-N 0 1 434.492 3.824 50 30 IHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000008738874 569472757 /nfs/dbraw/zinc/47/27/57/569472757.db2.gz MBGYNYIJJAGGID-IBGZPJMESA-N 0 1 436.395 3.692 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000008996320 569495759 /nfs/dbraw/zinc/49/57/59/569495759.db2.gz VVMIGECEGTYZMS-LFVOPCPISA-N 0 1 449.334 3.985 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000009044683 569497987 /nfs/dbraw/zinc/49/79/87/569497987.db2.gz PAWBCJVYVQQKKE-QFIPXVFZSA-N 0 1 438.524 3.622 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1OC ZINC000009312942 569521916 /nfs/dbraw/zinc/52/19/16/569521916.db2.gz FXBNILXOTXTSPW-FQEVSTJZSA-N 0 1 438.411 3.922 50 30 IHEAMN CCC1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000009359111 569525739 /nfs/dbraw/zinc/52/57/39/569525739.db2.gz HAQONTJNJHWJSC-VDDKDFEESA-N 0 1 427.526 3.957 50 30 IHEAMN C=CCNC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C ZINC000003320099 518893449 /nfs/dbraw/zinc/89/34/49/518893449.db2.gz BEZJSQOHQZMUDP-UHFFFAOYSA-N 0 1 444.553 3.552 50 30 IHEAMN C=CCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035872065 518921552 /nfs/dbraw/zinc/92/15/52/518921552.db2.gz VJNQDKWAOBBWBM-FYYLOGMGSA-N 0 1 425.960 3.514 50 30 IHEAMN CCN(Cc1c(C)nn(-c2ccc(F)cc2)c1N1CCN(C)CC1)Cc1cccc(C#N)c1 ZINC000035954635 521275162 /nfs/dbraw/zinc/27/51/62/521275162.db2.gz LEJDQXJOLYRYJN-UHFFFAOYSA-N 0 1 446.574 3.965 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1OC ZINC000102888974 523789332 /nfs/dbraw/zinc/78/93/32/523789332.db2.gz BKEJHNPKULJVKJ-JBCNATCCSA-N 0 1 425.481 3.551 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096101661 525387073 /nfs/dbraw/zinc/38/70/73/525387073.db2.gz WMZCQHYNAAIUSY-NRFANRHFSA-N 0 1 435.455 3.699 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000095393468 525387936 /nfs/dbraw/zinc/38/79/36/525387936.db2.gz BGEYCXUMDLYRJD-QFIPXVFZSA-N 0 1 431.492 3.869 50 30 IHEAMN Cc1ccccc1[C@H](C)NCC(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000013042186 525414320 /nfs/dbraw/zinc/41/43/20/525414320.db2.gz WURZUBIBMHVPHG-SFHVURJKSA-N 0 1 442.585 3.535 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000001153975 555657836 /nfs/dbraw/zinc/65/78/36/555657836.db2.gz HLUVLPUSWNGFKB-QGZVFWFLSA-N 0 1 436.811 3.821 50 30 IHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1C ZINC000008897581 556230913 /nfs/dbraw/zinc/23/09/13/556230913.db2.gz UGKKUKRGCJUFBB-JOCHJYFZSA-N 0 1 437.540 3.709 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000008914796 556232088 /nfs/dbraw/zinc/23/20/88/556232088.db2.gz ULYSWCGRMJCIMG-QGZVFWFLSA-N 0 1 425.441 3.777 50 30 IHEAMN CCc1ccc(N2C(=O)C(=CNc3ccc(Br)cc3)C(=O)NC2=S)cc1 ZINC000009323907 556281771 /nfs/dbraw/zinc/28/17/71/556281771.db2.gz UNHXCVDFLHNTQU-XYHOIZSOSA-N 0 1 430.327 3.778 50 30 IHEAMN O=C([N-]S(=O)(=O)Oc1cc(Cl)ccc1Cl)OC[C@@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000015306213 556517929 /nfs/dbraw/zinc/51/79/29/556517929.db2.gz BSJGCPRSXNOXIC-WFASDCNBSA-N 0 1 437.345 3.812 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1Cl ZINC000016742380 556636318 /nfs/dbraw/zinc/63/63/18/556636318.db2.gz UWMJDQLBFCVKBF-LJQANCHMSA-N 0 1 431.872 3.669 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccncc2)[C@@H]1c1cccs1 ZINC000016754003 556638674 /nfs/dbraw/zinc/63/86/74/556638674.db2.gz DHAMZXGUNOHJFT-HXUWFJFHSA-N 0 1 434.473 3.693 50 30 IHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000016805765 556643677 /nfs/dbraw/zinc/64/36/77/556643677.db2.gz CHDWXSBCQMMYSW-JOCHJYFZSA-N 0 1 437.492 3.875 50 30 IHEAMN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc([N+](=O)[O-])c1O ZINC000019631444 556832535 /nfs/dbraw/zinc/83/25/35/556832535.db2.gz ZIQMAORRANWURA-XJKSGUPXSA-N 0 1 440.427 3.843 50 30 IHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020057867 556975271 /nfs/dbraw/zinc/97/52/71/556975271.db2.gz JOICBTRMQBQOHS-HXUWFJFHSA-N 0 1 428.916 3.879 50 30 IHEAMN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020193166 556996940 /nfs/dbraw/zinc/99/69/40/556996940.db2.gz YTQBTIKVOPWLQU-JOCHJYFZSA-N 0 1 436.508 3.679 50 30 IHEAMN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020234349 557001955 /nfs/dbraw/zinc/00/19/55/557001955.db2.gz PFTKERJZANWJQA-JOCHJYFZSA-N 0 1 438.524 3.624 50 30 IHEAMN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000102169901 557313916 /nfs/dbraw/zinc/31/39/16/557313916.db2.gz NUWKPBJRAFOJOU-MOBKVPTQSA-N 0 1 440.515 3.844 50 30 IHEAMN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000102374821 557321262 /nfs/dbraw/zinc/32/12/62/557321262.db2.gz JKDQLKKHEZDKHW-MOBKVPTQSA-N 0 1 446.507 3.831 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000102592048 557356962 /nfs/dbraw/zinc/35/69/62/557356962.db2.gz YYTFXZNBSPRJAZ-SXWSKBOKSA-N 0 1 445.547 3.956 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000102727951 557370655 /nfs/dbraw/zinc/37/06/55/557370655.db2.gz NLTVWWZAQJGFEL-WOOAAIBNSA-N 0 1 438.411 3.766 50 30 IHEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102800284 557390227 /nfs/dbraw/zinc/39/02/27/557390227.db2.gz WRHRYLDKCZSFHV-BCTIHFFESA-N 0 1 442.855 3.849 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000102801130 557390442 /nfs/dbraw/zinc/39/04/42/557390442.db2.gz ZZBCCMFFRXBJSD-IBOXJLQUSA-N 0 1 425.397 3.817 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000100447387 557403622 /nfs/dbraw/zinc/40/36/22/557403622.db2.gz OGDDSMHAIRWVBQ-MOBKVPTQSA-N 0 1 449.459 3.927 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)cc1 ZINC000102889183 557405038 /nfs/dbraw/zinc/40/50/38/557405038.db2.gz MMRUJKBEVRLHHZ-JBCNATCCSA-N 0 1 425.481 3.638 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102896069 557406317 /nfs/dbraw/zinc/40/63/17/557406317.db2.gz FCSDOLSIYWLXKW-MOBKVPTQSA-N 0 1 437.492 3.649 50 30 IHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102878777 557407007 /nfs/dbraw/zinc/40/70/07/557407007.db2.gz YHSZTULQMVYRNP-HVESIFNPSA-N 0 1 436.449 3.689 50 30 IHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102878779 557407064 /nfs/dbraw/zinc/40/70/64/557407064.db2.gz YHSZTULQMVYRNP-GROYHEBESA-N 0 1 436.449 3.689 50 30 IHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000102931860 557412962 /nfs/dbraw/zinc/41/29/62/557412962.db2.gz CRFQGELCDCMQMR-LFVOPCPISA-N 0 1 443.569 3.532 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000000978062 568648599 /nfs/dbraw/zinc/64/85/99/568648599.db2.gz RXAPHUQBSQWGHD-JOCHJYFZSA-N 0 1 447.491 3.569 50 30 IHEAMN C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000015012296 568827636 /nfs/dbraw/zinc/82/76/36/568827636.db2.gz IQJRGXRLYDKUSI-WJDWOHSUSA-N 0 1 428.897 3.745 50 30 IHEAMN C#CCOC[C@H](O)CN(Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccccc2C)=NO1 ZINC000169677619 568883620 /nfs/dbraw/zinc/88/36/20/568883620.db2.gz XRJBRVYGYMNUSF-YADHBBJMSA-N 0 1 426.944 3.654 50 30 IHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020263831 569358482 /nfs/dbraw/zinc/35/84/82/569358482.db2.gz YQLLTIOIWLDSRZ-OAQYLSRUSA-N 0 1 426.488 3.754 50 30 IHEAMN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OCC ZINC000009046173 569498293 /nfs/dbraw/zinc/49/82/93/569498293.db2.gz MBBGDHXLMSDUNE-NHFXJNLRSA-N 0 1 444.553 3.529 50 30 IHEAMN C=CCN1c2ccc(NS(=O)(=O)c3cc(CC)ccc3OC)cc2OCC(C)(C)C1=O ZINC000009167246 569509000 /nfs/dbraw/zinc/50/90/00/569509000.db2.gz FSZVUOKDYMYOBD-UHFFFAOYSA-N 0 1 444.553 3.996 50 30 IHEAMN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000009243566 569514962 /nfs/dbraw/zinc/51/49/62/569514962.db2.gz DJZKXPWZFKUFPM-WNSKOXEYSA-N 0 1 442.471 3.889 50 30 IHEAMN Cc1ccc(-c2csc([C@@H](C#N)C(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1 ZINC000009282861 569518727 /nfs/dbraw/zinc/51/87/27/569518727.db2.gz MJKHUYJPSSKSTP-SFHVURJKSA-N 0 1 425.535 3.859 50 30 IHEAMN Cc1ccc(-c2csc(C(C#N)C(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1 ZINC000009282861 569518728 /nfs/dbraw/zinc/51/87/28/569518728.db2.gz MJKHUYJPSSKSTP-SFHVURJKSA-N 0 1 425.535 3.859 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000009312483 569521850 /nfs/dbraw/zinc/52/18/50/569521850.db2.gz MOZFYRFSTQSUJK-IVZQSRNASA-N 0 1 437.492 3.633 50 30 biogenic IHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1Cl ZINC000013127756 520875281 /nfs/dbraw/zinc/87/52/81/520875281.db2.gz UYWXNRIWDMNPBP-FQEVSTJZSA-N 0 1 428.916 3.879 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1Cl ZINC000013127756 520875292 /nfs/dbraw/zinc/87/52/92/520875292.db2.gz UYWXNRIWDMNPBP-FQEVSTJZSA-N 0 1 428.916 3.879 50 30 IHEAMN CCOC(=O)N1CCN(Cc2c3c(c(C)cc2O)C(=O)/C(=C/c2ccc(F)cc2)O3)CC1 ZINC000041585989 520952786 /nfs/dbraw/zinc/95/27/86/520952786.db2.gz DOWLFPJZOAXEFD-MOSHPQCFSA-N 0 1 440.471 3.730 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000009312482 523282070 /nfs/dbraw/zinc/28/20/70/523282070.db2.gz MOZFYRFSTQSUJK-NYHFZMIOSA-N 0 1 437.492 3.633 50 30 biogenic IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)c(C)c1 ZINC000017146399 523563578 /nfs/dbraw/zinc/56/35/78/523563578.db2.gz PQPQWUGHMPSJPN-JOCHJYFZSA-N 0 1 430.460 3.883 50 30 biogenic IHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009541010 525386196 /nfs/dbraw/zinc/38/61/96/525386196.db2.gz MGNIYAGECNPHJL-HNNXBMFYSA-N 0 1 443.506 3.953 50 30 IHEAMN N#CC(C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ncc(C(F)(F)F)cc1Cl ZINC000059369228 526493495 /nfs/dbraw/zinc/49/34/95/526493495.db2.gz IGQDRKNHBCKABB-LLVKDONJSA-N 0 1 436.737 3.733 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000001450471 555699678 /nfs/dbraw/zinc/69/96/78/555699678.db2.gz PPTRYDIUPGIRQN-LJQANCHMSA-N 0 1 438.411 3.922 50 30 IHEAMN C=CCc1cccc(C=Nn2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)c1O ZINC000001478663 555702001 /nfs/dbraw/zinc/70/20/01/555702001.db2.gz ZMNPQNRWVBXHJK-WSDLNYQXSA-N 0 1 426.498 3.950 50 30 IHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000006143925 556077859 /nfs/dbraw/zinc/07/78/59/556077859.db2.gz QIVWIEYVPOWUPR-KRWDZBQOSA-N 0 1 436.449 3.846 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009275420 556271859 /nfs/dbraw/zinc/27/18/59/556271859.db2.gz WOEUURYPPQFOLX-IFMALSPDSA-N 0 1 436.508 3.519 50 30 IHEAMN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009357146 556285490 /nfs/dbraw/zinc/28/54/90/556285490.db2.gz XFALMFBCIDWAGO-LHSJRXKWSA-N 0 1 440.927 3.803 50 30 IHEAMN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009411238 556288825 /nfs/dbraw/zinc/28/88/25/556288825.db2.gz PZGYSYLSHVZRCI-JOCHJYFZSA-N 0 1 438.524 3.567 50 30 IHEAMN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009411238 556288827 /nfs/dbraw/zinc/28/88/27/556288827.db2.gz PZGYSYLSHVZRCI-JOCHJYFZSA-N 0 1 438.524 3.567 50 30 IHEAMN O=C([N-]S(=O)(=O)Oc1cccc(C(F)(F)F)c1)OC[C@@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000015320303 556519869 /nfs/dbraw/zinc/51/98/69/556519869.db2.gz GDFLYRPSKIETNA-BBRMVZONSA-N 0 1 436.452 3.524 50 30 IHEAMN CN(C)c1ccc(/C=N/N=C2/NC(=O)C(Cc3ccc(Br)cc3)S2)cc1 ZINC000015659965 556541602 /nfs/dbraw/zinc/54/16/02/556541602.db2.gz UCYFFNTUWYLVPT-KKJJZKEWSA-N 0 1 431.359 3.679 50 30 IHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000015837150 556556119 /nfs/dbraw/zinc/55/61/19/556556119.db2.gz SOXGLHRVEKFJKA-IQMFZBJNSA-N 0 1 442.471 3.889 50 30 IHEAMN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000011913824 556672745 /nfs/dbraw/zinc/67/27/45/556672745.db2.gz RACZKQLAVFTJKK-TZIWHRDSSA-N 0 1 439.533 3.575 50 30 IHEAMN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000019883797 556937944 /nfs/dbraw/zinc/93/79/44/556937944.db2.gz QEIBDGHFJVVMEW-QHCPKHFHSA-N 0 1 434.536 3.721 50 30 IHEAMN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)c1cc(-c3ccccc3)[nH]n1)C2 ZINC000097124539 556991018 /nfs/dbraw/zinc/99/10/18/556991018.db2.gz VBLXCFQWMRGKFX-RUZDIDTESA-N 0 1 444.539 3.634 50 30 IHEAMN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020219454 556999929 /nfs/dbraw/zinc/99/99/29/556999929.db2.gz GZDFHLBITJUOEG-OAQYLSRUSA-N 0 1 426.488 3.753 50 30 IHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000020229872 557001768 /nfs/dbraw/zinc/00/17/68/557001768.db2.gz LBTSSCPSXMMBJP-JOCHJYFZSA-N 0 1 438.524 3.624 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000008837776 557124217 /nfs/dbraw/zinc/12/42/17/557124217.db2.gz WKYVIVZQDXXSTG-SFHVURJKSA-N 0 1 437.477 3.647 50 30 IHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000101288160 557268625 /nfs/dbraw/zinc/26/86/25/557268625.db2.gz FXQACYRSJSRKMG-MOBKVPTQSA-N 0 1 427.460 3.663 50 30 IHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCOC)cc1 ZINC000102433816 557322602 /nfs/dbraw/zinc/32/26/02/557322602.db2.gz XHMPZZNLOLVZPZ-MOBKVPTQSA-N 0 1 439.508 3.861 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1Cl ZINC000102532273 557343484 /nfs/dbraw/zinc/34/34/84/557343484.db2.gz AFIBTBRLNVRXFK-SELCWUDQSA-N 0 1 434.945 3.784 50 30 IHEAMN CC(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)C(=O)C(=O)N2CCOCCO)cc1 ZINC000033677517 557346508 /nfs/dbraw/zinc/34/65/08/557346508.db2.gz HEQTYGDOUJKCIL-MSMHZAPESA-N 0 1 435.520 3.797 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2 ZINC000102544383 557348742 /nfs/dbraw/zinc/34/87/42/557348742.db2.gz QTZRRINCRZMGRC-SELCWUDQSA-N 0 1 438.436 3.680 50 30 IHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c1 ZINC000102517113 557350528 /nfs/dbraw/zinc/35/05/28/557350528.db2.gz AQGGKSFLOJZXKI-XTNNDJGYSA-N 0 1 449.503 3.643 50 30 IHEAMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102645987 557363889 /nfs/dbraw/zinc/36/38/89/557363889.db2.gz ZEHYJJVBOMQJCZ-YDJIHCHBSA-N 0 1 433.395 3.751 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1OC ZINC000102692771 557364759 /nfs/dbraw/zinc/36/47/59/557364759.db2.gz WHTTZZJLPQDSPP-MRJHHRETSA-N 0 1 430.460 3.721 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccn2)cc1F ZINC000102742890 557376753 /nfs/dbraw/zinc/37/67/53/557376753.db2.gz TVYNBVODSQBENW-GHNGSUTGSA-N 0 1 439.468 3.929 50 30 IHEAMN COc1ccc(Cl)cc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 ZINC000102743942 557377131 /nfs/dbraw/zinc/37/71/31/557377131.db2.gz AOGXBHRZVAGSIS-YDJIHCHBSA-N 0 1 435.867 3.761 50 30 IHEAMN Cc1[nH]c(SCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nc1Cc1ccccc1 ZINC000023990018 557390170 /nfs/dbraw/zinc/39/01/70/557390170.db2.gz UARFFPHPEQQNJO-UHFFFAOYSA-N 0 1 445.592 3.617 50 30 IHEAMN CCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102857065 557398872 /nfs/dbraw/zinc/39/88/72/557398872.db2.gz NOPWXWQQHVHHIB-JBCNATCCSA-N 0 1 425.481 3.934 50 30 IHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)nc1C ZINC000102859478 557399465 /nfs/dbraw/zinc/39/94/65/557399465.db2.gz QQGNYCZXZJXBGW-IDTYTIONSA-N 0 1 440.502 3.926 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)cc1Cl ZINC000102859608 557399899 /nfs/dbraw/zinc/39/98/99/557399899.db2.gz UZGOLSBRYAQZNR-LFVOPCPISA-N 0 1 432.904 3.623 50 30 IHEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000001087491 568788020 /nfs/dbraw/zinc/78/80/20/568788020.db2.gz JQVXXAMGAFBUCA-JOCHJYFZSA-N 0 1 428.444 3.897 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2F)cc1 ZINC000001464718 568820172 /nfs/dbraw/zinc/82/01/72/568820172.db2.gz NABKYTSTRNLAOR-KRWDZBQOSA-N 0 1 425.441 3.777 50 30 IHEAMN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCOC)ccc1O ZINC000006783978 568985261 /nfs/dbraw/zinc/98/52/61/568985261.db2.gz FJRSSRVZWVEIRS-NRFANRHFSA-N 0 1 425.481 3.714 50 30 IHEAMN CN1CCC(N(c2ccc(Br)cc2)S(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000170617402 569147252 /nfs/dbraw/zinc/14/72/52/569147252.db2.gz YCLJPQSJAFWARK-UHFFFAOYSA-N 0 1 434.359 3.610 50 30 IHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1OCC ZINC000020290760 569359494 /nfs/dbraw/zinc/35/94/94/569359494.db2.gz MSCOYWXOQYBMAO-JOCHJYFZSA-N 0 1 438.524 3.624 50 30 IHEAMN Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(F)c2)cc1C ZINC000020310066 569359820 /nfs/dbraw/zinc/35/98/20/569359820.db2.gz SRRYNPWHHIJTMI-OAQYLSRUSA-N 0 1 426.488 3.678 50 30 IHEAMN CCOc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCN(C)CC3)c3ccccc23)cc1 ZINC000020439388 569365677 /nfs/dbraw/zinc/36/56/77/569365677.db2.gz JIQIVJFSAXFQMW-UQNNOOFXSA-N 0 1 447.579 3.544 50 30 IHEAMN COc1cc(OC)cc(C(=O)N2CCC[C@]3(C2)Nc2cccnc2N=C3NC2CCCC2)c1 ZINC000096309789 569392467 /nfs/dbraw/zinc/39/24/67/569392467.db2.gz SPEPDFHNEUSSJC-RUZDIDTESA-N 0 1 449.555 3.952 50 30 biogenic IHEAMN COC(=O)c1ccccc1OCc1cc(C=Nn2c(C(F)F)n[nH]c2=S)ccc1OC ZINC000002792433 569421969 /nfs/dbraw/zinc/42/19/69/569421969.db2.gz MCOIAFLQRUGJHO-AUEPDCJTSA-N 0 1 448.451 3.761 50 30 IHEAMN N#CC(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2s1 ZINC000003216675 569441868 /nfs/dbraw/zinc/44/18/68/569441868.db2.gz QYUVLJZMJVOTOZ-QGZVFWFLSA-N 0 1 425.535 3.961 50 30 IHEAMN N#C[C@H](C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2s1 ZINC000003216675 569441869 /nfs/dbraw/zinc/44/18/69/569441869.db2.gz QYUVLJZMJVOTOZ-QGZVFWFLSA-N 0 1 425.535 3.961 50 30 IHEAMN CSCC[C@H](C(=O)C(C#N)c1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O ZINC000003329627 569446396 /nfs/dbraw/zinc/44/63/96/569446396.db2.gz JJBLBINLDWSIGL-NVXWUHKLSA-N 0 1 435.530 3.890 50 30 IHEAMN COc1cc(CC/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\O)ccc1O ZINC000008762729 569474336 /nfs/dbraw/zinc/47/43/36/569474336.db2.gz PDDZKGZVBBHUEO-MXJLDLDKSA-N 0 1 428.485 3.520 50 30 biogenic IHEAMN CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000009045882 569498129 /nfs/dbraw/zinc/49/81/29/569498129.db2.gz ODBLUHZDBNWKBA-NHFXJNLRSA-N 0 1 444.553 3.529 50 30 IHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2c2ncccn2)cc1 ZINC000009128947 569505638 /nfs/dbraw/zinc/50/56/38/569505638.db2.gz UALTVYXBDOFYFX-SFHVURJKSA-N 0 1 449.850 3.700 50 30 IHEAMN CCC1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000009359114 569525726 /nfs/dbraw/zinc/52/57/26/569525726.db2.gz HAQONTJNJHWJSC-SOXUWCDVSA-N 0 1 427.526 3.957 50 30 IHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C)cc2)s1 ZINC000009424020 569532988 /nfs/dbraw/zinc/53/29/88/569532988.db2.gz QGOVWOQNMQMCBI-IBGZPJMESA-N 0 1 449.488 3.709 50 30 IHEAMN C#CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C1CC1 ZINC000036307139 518311209 /nfs/dbraw/zinc/31/12/09/518311209.db2.gz WRIWJUUKLWHCCQ-JOCHJYFZSA-N 0 1 449.526 3.994 50 30 IHEAMN C=CCn1c(SCC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)nnc1C1CCCCC1 ZINC000012774666 519209361 /nfs/dbraw/zinc/20/93/61/519209361.db2.gz YPUTUMJHFFXOQV-OAQYLSRUSA-N 0 1 439.629 3.995 50 30 IHEAMN C=CCn1c(SCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)nnc1C1CCCCC1 ZINC000012774670 519210874 /nfs/dbraw/zinc/21/08/74/519210874.db2.gz YPUTUMJHFFXOQV-NRFANRHFSA-N 0 1 439.629 3.995 50 30 IHEAMN COC(=O)c1ccc(OC)c(NC(=O)N2CCc3nc[nH]c3[C@H]2c2cccc(F)c2F)c1 ZINC000082087986 522139843 /nfs/dbraw/zinc/13/98/43/522139843.db2.gz WGLPYOQRGZXJTA-HXUWFJFHSA-N 0 1 442.422 3.676 50 30 IHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cccs2)nc1C ZINC000013161700 522419588 /nfs/dbraw/zinc/41/95/88/522419588.db2.gz GTOVRBJSKUYDAZ-AWEZNQCLSA-N 0 1 444.490 3.984 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c(OC)c1 ZINC000102737503 523378257 /nfs/dbraw/zinc/37/82/57/523378257.db2.gz JDPXWAQGTGZLNI-HOGKFDNTSA-N 0 1 430.460 3.721 50 30 IHEAMN Cc1cc(NC(=O)[C@H](c2ccccc2)N2CCCN(Cc3ccc(C#N)cc3)CC2)no1 ZINC000021406487 525229093 /nfs/dbraw/zinc/22/90/93/525229093.db2.gz GHQCYFMYBMMTRO-DEOSSOPVSA-N 0 1 429.524 3.742 50 30 IHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000009339528 526353855 /nfs/dbraw/zinc/35/38/55/526353855.db2.gz QIRNGAHRJFVIBI-QGZVFWFLSA-N 0 1 436.449 3.846 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1cccc(Br)c1)c1ccccc1 ZINC000101100244 526957459 /nfs/dbraw/zinc/95/74/59/526957459.db2.gz KHPPQPHKGTUQOD-IDTYTIONSA-N 0 1 442.294 3.927 50 30 IHEAMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)cc1 ZINC000000800950 555559013 /nfs/dbraw/zinc/55/90/13/555559013.db2.gz BKTFDBBOMZMAIE-UHFFFAOYSA-N 0 1 433.287 3.676 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001153674 555657920 /nfs/dbraw/zinc/65/79/20/555657920.db2.gz FXKZDQJAWOHRKK-IBGZPJMESA-N 0 1 446.419 3.566 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001161290 555662073 /nfs/dbraw/zinc/66/20/73/555662073.db2.gz ANLPILJLRSURTD-OAQYLSRUSA-N 0 1 445.431 3.777 50 30 IHEAMN CCCCC1S/C(=N/N=C/c2cc(C)ccc2OS(=O)(=O)c2ccccc2)NC1=O ZINC000008400510 556166216 /nfs/dbraw/zinc/16/62/16/556166216.db2.gz WLYXFXLRHDVTNN-KWJZBXMYSA-N 0 1 445.566 3.874 50 30 IHEAMN COCCN1C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000014009020 556354142 /nfs/dbraw/zinc/35/41/42/556354142.db2.gz JJPTZNBDQKJBEI-RRZDCZAYSA-N 0 1 429.454 3.559 50 30 IHEAMN O=C([N-]S(=O)(=O)Oc1ccc(Cl)c(Cl)c1)OC[C@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000015306613 556517847 /nfs/dbraw/zinc/51/78/47/556517847.db2.gz MNLPKDSJBRFWGA-WBMJQRKESA-N 0 1 437.345 3.812 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000015952848 556569068 /nfs/dbraw/zinc/56/90/68/556569068.db2.gz AFMUKYGHMBPTNZ-RSDPBLMXSA-N 0 1 449.503 3.776 50 30 IHEAMN COc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1Cc1ccco1 ZINC000016807344 556644504 /nfs/dbraw/zinc/64/45/04/556644504.db2.gz LAAISLTYMUATIH-JOCHJYFZSA-N 0 1 447.443 3.838 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000019358601 556745549 /nfs/dbraw/zinc/74/55/49/556745549.db2.gz XHZVWFCIJALMSH-OAQYLSRUSA-N 0 1 426.488 3.673 50 30 IHEAMN CCC1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O ZINC000034378075 556825451 /nfs/dbraw/zinc/82/54/51/556825451.db2.gz ZPDGXCIMQQTTNE-WTLZDUFCSA-N 0 1 427.526 3.957 50 30 IHEAMN O=C([N-]S(=O)(=O)Oc1ccc(Cl)cc1Cl)OC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000019857215 556931541 /nfs/dbraw/zinc/93/15/41/556931541.db2.gz FSPJMFLBDJUDIG-SWLSCSKDSA-N 0 1 437.345 3.812 50 30 IHEAMN CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000019885357 556938211 /nfs/dbraw/zinc/93/82/11/556938211.db2.gz OUWUZGQBEPLQNO-JOCHJYFZSA-N 0 1 439.531 3.812 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020057763 556975232 /nfs/dbraw/zinc/97/52/32/556975232.db2.gz CVAOQPDBAPIYHI-JOCHJYFZSA-N 0 1 438.524 3.622 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020057763 556975233 /nfs/dbraw/zinc/97/52/33/556975233.db2.gz CVAOQPDBAPIYHI-JOCHJYFZSA-N 0 1 438.524 3.622 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1Cl ZINC000020168596 556994331 /nfs/dbraw/zinc/99/43/31/556994331.db2.gz AHVXEDQRXZIUKO-LJQANCHMSA-N 0 1 432.879 3.628 50 30 IHEAMN CCOc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)ccc1O ZINC000018069038 557235041 /nfs/dbraw/zinc/23/50/41/557235041.db2.gz PPGWNFIFTBHLOK-QFIPXVFZSA-N 0 1 438.524 3.548 50 30 IHEAMN Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(O)cc2)c1 ZINC000027662444 557268871 /nfs/dbraw/zinc/26/88/71/557268871.db2.gz GMHJHBXOZBXRPJ-JOCHJYFZSA-N 0 1 431.492 3.874 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)c1 ZINC000102484049 557330870 /nfs/dbraw/zinc/33/08/70/557330870.db2.gz ZGWJSHMZTUDSID-HOGKFDNTSA-N 0 1 431.492 3.712 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102536938 557345740 /nfs/dbraw/zinc/34/57/40/557345740.db2.gz IBVXAYVZLGKSLE-MRJHHRETSA-N 0 1 435.432 3.624 50 30 IHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102541597 557348439 /nfs/dbraw/zinc/34/84/39/557348439.db2.gz QOWBBKLGJYYQST-BGJULJLKSA-N 0 1 442.471 3.733 50 30 IHEAMN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c1 ZINC000102646170 557363837 /nfs/dbraw/zinc/36/38/37/557363837.db2.gz AQGGKSFLOJZXKI-FIMCBBJJSA-N 0 1 449.503 3.643 50 30 IHEAMN COc1ccc(Cl)cc1C(=O)C1=C([O-])C(=O)N(c2nnc(C)s2)[C@@H]1c1cccnc1 ZINC000102741826 557376365 /nfs/dbraw/zinc/37/63/65/557376365.db2.gz NPTMFFIXRPGRFD-IBOXJLQUSA-N 0 1 442.884 3.530 50 30 IHEAMN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccnc1 ZINC000102741826 557376369 /nfs/dbraw/zinc/37/63/69/557376369.db2.gz NPTMFFIXRPGRFD-IBOXJLQUSA-N 0 1 442.884 3.530 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)c(OC)c1 ZINC000102743826 557376983 /nfs/dbraw/zinc/37/69/83/557376983.db2.gz GVYFYOUYDMGVDW-HOGKFDNTSA-N 0 1 448.450 3.860 50 30 IHEAMN COc1ccc(F)cc1C(=O)C1=C([O-])C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(F)c1 ZINC000102748216 557378941 /nfs/dbraw/zinc/37/89/41/557378941.db2.gz JPQCKICCFWDLBX-GROYHEBESA-N 0 1 443.431 3.760 50 30 IHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3)ccc2O1 ZINC000102771382 557381688 /nfs/dbraw/zinc/38/16/88/557381688.db2.gz ZQJSTVBQLVGSRC-DTHYWBCPSA-N 0 1 443.503 3.719 50 30 IHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000102771369 557381768 /nfs/dbraw/zinc/38/17/68/557381768.db2.gz XOTNVCWDHJNBHT-PMLJWHLSSA-N 0 1 431.444 3.931 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102804351 557386539 /nfs/dbraw/zinc/38/65/39/557386539.db2.gz CCAAXQHUFXNFRH-JBCNATCCSA-N 0 1 435.455 3.543 50 30 IHEAMN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102806134 557386845 /nfs/dbraw/zinc/38/68/45/557386845.db2.gz NTFHACAJWGAVGC-WOOAAIBNSA-N 0 1 435.392 3.526 50 30 IHEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102800277 557390063 /nfs/dbraw/zinc/39/00/63/557390063.db2.gz WRHRYLDKCZSFHV-ISYIFQNYSA-N 0 1 442.855 3.849 50 30 IHEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102875716 557396843 /nfs/dbraw/zinc/39/68/43/557396843.db2.gz RRQTXOGHQAIERC-ISYIFQNYSA-N 0 1 442.855 3.849 50 30 IHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccco2)nc1C ZINC000102875919 557397131 /nfs/dbraw/zinc/39/71/31/557397131.db2.gz HBVVFYANUPSIMU-IBOXJLQUSA-N 0 1 438.461 3.766 50 30 IHEAMN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000102875858 557397244 /nfs/dbraw/zinc/39/72/44/557397244.db2.gz MEZJMNZCOBSUIE-HOGKFDNTSA-N 0 1 429.476 3.887 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000102925956 557410116 /nfs/dbraw/zinc/41/01/16/557410116.db2.gz VAUSENIJFDAUTF-UYAGBXLBSA-N 0 1 427.884 3.949 50 30 IHEAMN COc1ccc(O)c(C(=O)c2cnc3c(c2)c(-c2ccc(F)cc2)c(C#N)c(=O)n3C)c1 ZINC000003324771 562934215 /nfs/dbraw/zinc/93/42/15/562934215.db2.gz GKWYFHWVBFWSJS-UHFFFAOYSA-N 0 1 429.407 3.556 50 30 IHEAMN O=c1c2ccc(/C(O)=N/Cc3ccccn3)cc2nc2sc(Nc3ccccc3)nn21 ZINC000009473866 562971771 /nfs/dbraw/zinc/97/17/71/562971771.db2.gz UEWWXDCHFQBUBI-UHFFFAOYSA-N 0 1 428.477 3.948 50 30 IHEAMN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccc(F)cc3)oc21 ZINC000020219189 563024064 /nfs/dbraw/zinc/02/40/64/563024064.db2.gz ABHQJHWKWJKOMZ-HXUWFJFHSA-N 0 1 438.455 3.720 50 30 IHEAMN N#Cc1cc2c(nc1N1CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4ccc(Cl)cc43)CC1)CCCC2 ZINC000032100308 568780356 /nfs/dbraw/zinc/78/03/56/568780356.db2.gz JVUGEEUTLOCLEO-QFIPXVFZSA-N 0 1 449.942 3.915 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000006156997 568848251 /nfs/dbraw/zinc/84/82/51/568848251.db2.gz ZXPPCUMGQXIGHS-QFIPXVFZSA-N 0 1 430.460 3.877 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)c1 ZINC000006176916 568852443 /nfs/dbraw/zinc/85/24/43/568852443.db2.gz VNSXIHCHNYGLLH-JOCHJYFZSA-N 0 1 446.459 3.583 50 30 IHEAMN Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)cc1C ZINC000020310033 569359738 /nfs/dbraw/zinc/35/97/38/569359738.db2.gz LVDRGEDKZHMXIJ-OAQYLSRUSA-N 0 1 426.488 3.678 50 30 IHEAMN Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(F)c2)cc1C ZINC000020310062 569359936 /nfs/dbraw/zinc/35/99/36/569359936.db2.gz SRRYNPWHHIJTMI-NRFANRHFSA-N 0 1 426.488 3.678 50 30 IHEAMN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@H]1c1cccc(OC)c1 ZINC000020310560 569360088 /nfs/dbraw/zinc/36/00/88/569360088.db2.gz MKHODBFJTVSKQH-JOCHJYFZSA-N 0 1 438.524 3.629 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008740880 569472972 /nfs/dbraw/zinc/47/29/72/569472972.db2.gz WLGAIXSYDUDLJC-LJQANCHMSA-N 0 1 435.392 3.683 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000008914699 569485445 /nfs/dbraw/zinc/48/54/45/569485445.db2.gz KNHTVKFAZOVBHJ-GOSISDBHSA-N 0 1 426.450 3.845 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009271337 569517716 /nfs/dbraw/zinc/51/77/16/569517716.db2.gz FHURLQXWHBITDZ-FQEVSTJZSA-N 0 1 434.404 3.975 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009350101 569524781 /nfs/dbraw/zinc/52/47/81/569524781.db2.gz UAUVWDZQOUFCER-FQEVSTJZSA-N 0 1 440.452 3.607 50 30 IHEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c1C ZINC000009375293 569527167 /nfs/dbraw/zinc/52/71/67/569527167.db2.gz OPATVISHSATJJA-NRFANRHFSA-N 0 1 445.475 3.592 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccncc1 ZINC000009425236 569533217 /nfs/dbraw/zinc/53/32/17/569533217.db2.gz PZEFZUQOYGGHSL-JOCHJYFZSA-N 0 1 428.444 3.631 50 30 IHEAMN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000009019152 522918473 /nfs/dbraw/zinc/91/84/73/522918473.db2.gz MDJPLYHLSCUFHZ-OXJNMPFZSA-N 0 1 443.883 3.812 50 30 IHEAMN CCn1cc(/C=C2/Oc3c(ccc(O)c3CN3CCOCC3)C2=O)c2cc(OC)ccc21 ZINC000020647759 523305131 /nfs/dbraw/zinc/30/51/31/523305131.db2.gz RTFJOYSWAPNHLV-FSJBWODESA-N 0 1 434.492 3.824 50 30 IHEAMN COc1ccc(Cl)cc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 ZINC000013691542 524192970 /nfs/dbraw/zinc/19/29/70/524192970.db2.gz VTYCULBPKQSXLV-HXUWFJFHSA-N 0 1 435.867 3.917 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000001167265 555664713 /nfs/dbraw/zinc/66/47/13/555664713.db2.gz NYEAQUXYJFAYJG-HSZRJFAPSA-N 0 1 443.503 3.935 50 30 IHEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2ccc(Br)cc2)cc1 ZINC000001439632 555697082 /nfs/dbraw/zinc/69/70/82/555697082.db2.gz FUGRPPUDDSKKIK-ACJLOTCBSA-N 0 1 430.298 3.717 50 30 IHEAMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2cc(Br)ccc2O)cc1OC ZINC000001475976 555701496 /nfs/dbraw/zinc/70/14/96/555701496.db2.gz RFCGGKVYLFCQGL-DJKKODMXSA-N 0 1 435.303 3.975 50 30 IHEAMN COc1ccc(/C=N/N=C2\NC(=O)C(Cc3cccc(C(F)(F)F)c3)S2)cc1OC ZINC000002304396 555766971 /nfs/dbraw/zinc/76/69/71/555766971.db2.gz CTKXFKYEFIVIMC-PKOLSWDWSA-N 0 1 437.443 3.887 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000008920536 556233329 /nfs/dbraw/zinc/23/33/29/556233329.db2.gz HWFCBLOEOOGUHS-FQEVSTJZSA-N 0 1 428.916 3.797 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000008920536 556233332 /nfs/dbraw/zinc/23/33/32/556233332.db2.gz HWFCBLOEOOGUHS-FQEVSTJZSA-N 0 1 428.916 3.797 50 30 IHEAMN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Cl)c3)ccc2O1 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/nfs/dbraw/zinc/13/89/30/557138930.db2.gz VKBNBFPIOKXPLA-JOCHJYFZSA-N 0 1 433.508 3.639 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1cccc(Br)c1)c1ccccc1 ZINC000101100245 557255410 /nfs/dbraw/zinc/25/54/10/557255410.db2.gz KHPPQPHKGTUQOD-DPEHCCBOSA-N 0 1 442.294 3.927 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000102537509 557346023 /nfs/dbraw/zinc/34/60/23/557346023.db2.gz NVACZRCMBGCJBW-HOGKFDNTSA-N 0 1 449.459 3.927 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1OC ZINC000102528806 557354505 /nfs/dbraw/zinc/35/45/05/557354505.db2.gz NNKHHFHJKGDMKS-NHFXJNLRSA-N 0 1 438.411 3.766 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000102583944 557355373 /nfs/dbraw/zinc/35/53/73/557355373.db2.gz PYJHQYYSXJRMMD-YDJIHCHBSA-N 0 1 434.404 3.818 50 30 IHEAMN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1F ZINC000102597332 557357565 /nfs/dbraw/zinc/35/75/65/557357565.db2.gz LDMSSYDOCFNOSS-WOOAAIBNSA-N 0 1 432.517 3.658 50 30 IHEAMN CN(C)[C@H](CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccncc1)c1cccs1 ZINC000102708630 557367536 /nfs/dbraw/zinc/36/75/36/557367536.db2.gz QZBSMSJCJYZMNL-PVEBNWGPSA-N 0 1 433.533 3.868 50 30 IHEAMN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccs1 ZINC000102752728 557383481 /nfs/dbraw/zinc/38/34/81/557383481.db2.gz PWUWHPYCJHYJJW-IDTYTIONSA-N 0 1 431.470 3.682 50 30 IHEAMN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2cc(C)on2)ccc1O ZINC000102806360 557387217 /nfs/dbraw/zinc/38/72/17/557387217.db2.gz GOWXPUAKEQFLHE-LFVOPCPISA-N 0 1 440.839 3.977 50 30 IHEAMN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102806360 557387219 /nfs/dbraw/zinc/38/72/19/557387219.db2.gz GOWXPUAKEQFLHE-LFVOPCPISA-N 0 1 440.839 3.977 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102873205 557396218 /nfs/dbraw/zinc/39/62/18/557396218.db2.gz IWCPHKJAEMSZSJ-HOGKFDNTSA-N 0 1 448.450 3.860 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000102880150 557407704 /nfs/dbraw/zinc/40/77/04/557407704.db2.gz WDJJCUZZBHDBHV-NHFXJNLRSA-N 0 1 446.906 3.861 50 30 IHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000102880150 557407706 /nfs/dbraw/zinc/40/77/06/557407706.db2.gz WDJJCUZZBHDBHV-NHFXJNLRSA-N 0 1 446.906 3.861 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1OC ZINC000102883114 557408828 /nfs/dbraw/zinc/40/88/28/557408828.db2.gz KFNLQZYDVSAHIT-MOBKVPTQSA-N 0 1 448.450 3.860 50 30 IHEAMN COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000002633869 562928929 /nfs/dbraw/zinc/92/89/29/562928929.db2.gz IRDNQQHZNZCUGX-UHFFFAOYSA-N 0 1 425.441 3.759 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000009124037 562967387 /nfs/dbraw/zinc/96/73/87/562967387.db2.gz PJHWKXCJFRNXOK-GOSISDBHSA-N 0 1 438.436 3.836 50 30 IHEAMN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020229377 563024122 /nfs/dbraw/zinc/02/41/22/563024122.db2.gz WXAYQCSTUGVPQD-OAQYLSRUSA-N 0 1 426.488 3.754 50 30 IHEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000001087490 568788027 /nfs/dbraw/zinc/78/80/27/568788027.db2.gz JQVXXAMGAFBUCA-QFIPXVFZSA-N 0 1 428.444 3.897 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001450494 568818093 /nfs/dbraw/zinc/81/80/93/568818093.db2.gz BPFHSQWPXXLMDV-IBGZPJMESA-N 0 1 435.392 3.683 50 30 IHEAMN C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)C1=O ZINC000015220512 568828316 /nfs/dbraw/zinc/82/83/16/568828316.db2.gz COOJORAEDBCWID-LFIBNONCSA-N 0 1 426.856 3.575 50 30 IHEAMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1O ZINC000015822211 568840070 /nfs/dbraw/zinc/84/00/70/568840070.db2.gz AKFFMMIRCNIZJL-XDHOZWIPSA-N 0 1 436.533 3.968 50 30 IHEAMN Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)ccc1OCC(C)C ZINC000008901249 568927268 /nfs/dbraw/zinc/92/72/68/568927268.db2.gz JFMVFDLMKNRJIG-QFIPXVFZSA-N 0 1 437.540 3.565 50 30 biogenic IHEAMN COc1ccccc1[C@@H]1C(C(=O)c2cc(C)c(C)cc2[O-])=C(O)C(=O)N1CCC[NH+](C)C ZINC000020309995 569359725 /nfs/dbraw/zinc/35/97/25/569359725.db2.gz UCAPSZZYEOFNQK-JOCHJYFZSA-N 0 1 438.524 3.548 50 30 IHEAMN Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000020310073 569360115 /nfs/dbraw/zinc/36/01/15/569360115.db2.gz LIYVIZGLGQHEQA-OAQYLSRUSA-N 0 1 426.488 3.678 50 30 IHEAMN O=S(=O)(c1cccc(Cl)c1)N1CC[C@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096310047 569392659 /nfs/dbraw/zinc/39/26/59/569392659.db2.gz SPZISTBJUPIAQN-OAQYLSRUSA-N 0 1 445.976 3.747 50 30 biogenic IHEAMN C[C@H](Sc1nc(-c2ccco2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(Br)cc1 ZINC000031773930 569457364 /nfs/dbraw/zinc/45/73/64/569457364.db2.gz IHBXADGEIHCRDA-JTQLQIEISA-N 0 1 445.298 3.783 50 30 IHEAMN C[NH+]=C(Nc1ccc(C)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000008430192 569464187 /nfs/dbraw/zinc/46/41/87/569464187.db2.gz MCXNRHZZGYJCDS-INIZCTEOSA-N 0 1 431.901 3.619 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008836148 569478019 /nfs/dbraw/zinc/47/80/19/569478019.db2.gz XYTKHQBBHFRZGJ-OAQYLSRUSA-N 0 1 445.431 3.777 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000008996616 569495743 /nfs/dbraw/zinc/49/57/43/569495743.db2.gz MTFUFKZPQREKEP-FQEVSTJZSA-N 0 1 438.411 3.922 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009110305 569502166 /nfs/dbraw/zinc/50/21/66/569502166.db2.gz HBBKKCFUZYVMAD-AWEZNQCLSA-N 0 1 429.479 3.645 50 30 IHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000009329180 569522927 /nfs/dbraw/zinc/52/29/27/569522927.db2.gz COMOZBGSDIJSGD-QFIPXVFZSA-N 0 1 438.524 3.711 50 30 IHEAMN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000009329180 569522928 /nfs/dbraw/zinc/52/29/28/569522928.db2.gz COMOZBGSDIJSGD-QFIPXVFZSA-N 0 1 438.524 3.711 50 30 IHEAMN CC[NH+]1CCN(c2ccc(/N=C/c3ccc([O-])c(I)c3)cc2)CC1 ZINC000009934837 569573752 /nfs/dbraw/zinc/57/37/52/569573752.db2.gz LBYHEZOUPVIIKI-KGENOOAVSA-N 0 1 435.309 3.889 50 30 IHEAMN Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000009113698 132303436 /nfs/dbraw/zinc/30/34/36/132303436.db2.gz LVONVFQZYTZXBC-MTJSOVHGSA-N 0 1 444.491 3.936 50 30 IHEAMN C#CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C1CC1 ZINC000036316194 518301242 /nfs/dbraw/zinc/30/12/42/518301242.db2.gz SSUSMOACXSKKDM-NRFANRHFSA-N 0 1 449.526 3.994 50 30 IHEAMN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccccc3)C[C@H]12 ZINC000035871878 518920534 /nfs/dbraw/zinc/92/05/34/518920534.db2.gz WJGAHMDPFUBGAF-IFMALSPDSA-N 0 1 429.486 3.871 50 30 IHEAMN C=CCOC[C@@H](O)CN(CCc1nc(-c2ccc(C)c(Cl)c2)no1)Cc1ccco1 ZINC000036147847 518987206 /nfs/dbraw/zinc/98/72/06/518987206.db2.gz ZKNIZYFLCNKPHY-SFHVURJKSA-N 0 1 431.920 3.900 50 30 IHEAMN C=CCOC[C@@H](O)CN(Cc1cccc(OC)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146715 518989762 /nfs/dbraw/zinc/98/97/62/518989762.db2.gz NEMTYWWOLSADLA-JTHBVZDNSA-N 0 1 444.959 3.907 50 30 IHEAMN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c1 ZINC000009354320 519060128 /nfs/dbraw/zinc/06/01/28/519060128.db2.gz OWWZMYDFKQCXJP-QMHKHESXSA-N 0 1 449.503 3.800 50 30 IHEAMN CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 ZINC000013617306 520716244 /nfs/dbraw/zinc/71/62/44/520716244.db2.gz QGZVUABHICNASJ-NRFANRHFSA-N 0 1 443.551 3.902 50 30 IHEAMN CC[NH+]1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/C2=Cc4ccccc4O[C@@H]2C)O3)CC1 ZINC000020612175 521686781 /nfs/dbraw/zinc/68/67/81/521686781.db2.gz ZYVSSGXGDILMNV-WMWHPZEKSA-N 0 1 432.520 3.853 50 30 biogenic IHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000013549340 522170656 /nfs/dbraw/zinc/17/06/56/522170656.db2.gz ZEVDYLAIIAEYCX-FQEVSTJZSA-N 0 1 432.407 3.790 50 30 IHEAMN COCC[NH+](CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/C=C/c1ccccc1OC)O2 ZINC000013654798 523716895 /nfs/dbraw/zinc/71/68/95/523716895.db2.gz SAVBEKSNAVPYJG-JMESJSMXSA-N 0 1 439.508 3.668 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000001450470 555699599 /nfs/dbraw/zinc/69/95/99/555699599.db2.gz PPTRYDIUPGIRQN-IBGZPJMESA-N 0 1 438.411 3.922 50 30 IHEAMN Oc1ccc(Br)cc1C=NNc1cc(N2CCCC2)nc(N2CCCC2)n1 ZINC000004119301 555964101 /nfs/dbraw/zinc/96/41/01/555964101.db2.gz PPYTWPWOPSVKLI-FYJGNVAPSA-N 0 1 431.338 3.591 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1 ZINC000006382186 556086228 /nfs/dbraw/zinc/08/62/28/556086228.db2.gz VQJAXHIZWZMKKU-OAQYLSRUSA-N 0 1 425.481 3.627 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000006444655 556087903 /nfs/dbraw/zinc/08/79/03/556087903.db2.gz ZLVIIKJFEVNFHE-QGZVFWFLSA-N 0 1 425.441 3.777 50 30 IHEAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)n1 ZINC000008576347 556187632 /nfs/dbraw/zinc/18/76/32/556187632.db2.gz LJSPHTJCTZQJEB-QXMHVHEDSA-N 0 1 426.473 3.842 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000008920541 556233395 /nfs/dbraw/zinc/23/33/95/556233395.db2.gz HWFCBLOEOOGUHS-HXUWFJFHSA-N 0 1 428.916 3.797 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000008920541 556233400 /nfs/dbraw/zinc/23/34/00/556233400.db2.gz HWFCBLOEOOGUHS-HXUWFJFHSA-N 0 1 428.916 3.797 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000008926697 556234520 /nfs/dbraw/zinc/23/45/20/556234520.db2.gz QTJIAFZWBDDYCM-LJQANCHMSA-N 0 1 431.872 3.669 50 30 IHEAMN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000009087144 556245504 /nfs/dbraw/zinc/24/55/04/556245504.db2.gz PJOKLKHGODBERS-INIZCTEOSA-N 0 1 436.689 3.673 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(O)c1 ZINC000009243939 556267053 /nfs/dbraw/zinc/26/70/53/556267053.db2.gz UMPUFYAMLJRACZ-NRFANRHFSA-N 0 1 433.416 3.535 50 30 IHEAMN COc1cccc(CC2S/C(=N\N=C\c3ccc(OC(C)C)c(OC)c3)NC2=O)c1 ZINC000012042387 556391546 /nfs/dbraw/zinc/39/15/46/556391546.db2.gz RTXYDYYGONLNLJ-IYHCKTHZSA-N 0 1 427.526 3.655 50 30 IHEAMN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)C2CCN(c3ccccn3)CC2)c1C#N ZINC000072308293 556565929 /nfs/dbraw/zinc/56/59/29/556565929.db2.gz HKJYSFXZYDPDKS-UHFFFAOYSA-N 0 1 446.555 3.552 50 30 IHEAMN COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)c1 ZINC000013732063 556720841 /nfs/dbraw/zinc/72/08/41/556720841.db2.gz WUZFGOKHFGHUTR-MRXNPFEDSA-N 0 1 443.506 3.708 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c(OC)c1 ZINC000013735916 556722172 /nfs/dbraw/zinc/72/21/72/556722172.db2.gz CLEHWFRRVWNULV-QFIPXVFZSA-N 0 1 430.460 3.877 50 30 IHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000019358596 556745761 /nfs/dbraw/zinc/74/57/61/556745761.db2.gz RKNVEBPOTFZIDW-QFIPXVFZSA-N 0 1 438.499 3.839 50 30 IHEAMN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096309645 556760422 /nfs/dbraw/zinc/76/04/22/556760422.db2.gz KRFMPFZHGKIPKI-JOCHJYFZSA-N 0 1 445.475 3.589 50 30 IHEAMN CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000019885355 556938294 /nfs/dbraw/zinc/93/82/94/556938294.db2.gz OUWUZGQBEPLQNO-QFIPXVFZSA-N 0 1 439.531 3.812 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c(C)c1 ZINC000019928836 556946521 /nfs/dbraw/zinc/94/65/21/556946521.db2.gz AKLUBWVFXBFRQR-OAQYLSRUSA-N 0 1 426.488 3.673 50 30 IHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000019972583 556956491 /nfs/dbraw/zinc/95/64/91/556956491.db2.gz WNQIJSDKGNLSOM-JOCHJYFZSA-N 0 1 438.524 3.542 50 30 IHEAMN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020193163 556996820 /nfs/dbraw/zinc/99/68/20/556996820.db2.gz YTQBTIKVOPWLQU-QFIPXVFZSA-N 0 1 436.508 3.679 50 30 IHEAMN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020234344 557001994 /nfs/dbraw/zinc/00/19/94/557001994.db2.gz PFTKERJZANWJQA-QFIPXVFZSA-N 0 1 438.524 3.624 50 30 IHEAMN C=CCN1C(=O)C(=O)C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101228439 557280760 /nfs/dbraw/zinc/28/07/60/557280760.db2.gz QIHWAQMMQZCJSB-FXBHHXAOSA-N 0 1 443.253 3.965 50 30 IHEAMN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000102369304 557318775 /nfs/dbraw/zinc/31/87/75/557318775.db2.gz JMGIYKIAUKBQGY-MOBKVPTQSA-N 0 1 429.476 3.886 50 30 IHEAMN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000102537777 557345995 /nfs/dbraw/zinc/34/59/95/557345995.db2.gz XXGYEONHNPWQQP-LFVOPCPISA-N 0 1 427.570 3.867 50 30 IHEAMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102541602 557348301 /nfs/dbraw/zinc/34/83/01/557348301.db2.gz 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CN(C)[C@@H](CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccncc1)c1cccs1 ZINC000102709972 557368031 /nfs/dbraw/zinc/36/80/31/557368031.db2.gz QZBSMSJCJYZMNL-UMBYXPAUSA-N 0 1 433.533 3.868 50 30 IHEAMN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1 ZINC000102734854 557372421 /nfs/dbraw/zinc/37/24/21/557372421.db2.gz MXMRFJQAFNWNIJ-JBCNATCCSA-N 0 1 426.488 3.596 50 30 IHEAMN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000102750242 557379474 /nfs/dbraw/zinc/37/94/74/557379474.db2.gz LJLWDTAFOSVUMY-NHFXJNLRSA-N 0 1 436.899 3.707 50 30 IHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102803427 557385490 /nfs/dbraw/zinc/38/54/90/557385490.db2.gz CFQSETHYORABNB-MOBKVPTQSA-N 0 1 449.482 3.933 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1OC ZINC000102884482 557409058 /nfs/dbraw/zinc/40/90/58/557409058.db2.gz BFZASXUCLMJPEO-MOBKVPTQSA-N 0 1 439.508 3.941 50 30 IHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000017162090 563021467 /nfs/dbraw/zinc/02/14/67/563021467.db2.gz XEBYRMJMDWGRQK-OAQYLSRUSA-N 0 1 447.443 3.853 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2F)cc1 ZINC000001464719 568820239 /nfs/dbraw/zinc/82/02/39/568820239.db2.gz NABKYTSTRNLAOR-QGZVFWFLSA-N 0 1 425.441 3.777 50 30 IHEAMN Cc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020167026 568836804 /nfs/dbraw/zinc/83/68/04/568836804.db2.gz LNZWSYBQNXRMIK-XMMPIXPASA-N 0 1 448.563 3.912 50 30 IHEAMN CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(C#N)cc2)c1 ZINC000065116184 569107204 /nfs/dbraw/zinc/10/72/04/569107204.db2.gz OIJHODLXYQSZFB-UHFFFAOYSA-N 0 1 440.481 3.543 50 30 IHEAMN C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000002248387 569214702 /nfs/dbraw/zinc/21/47/02/569214702.db2.gz JFFXRRQNLOGRDM-OAQYLSRUSA-N 0 1 425.536 3.998 50 30 IHEAMN Cc1nc2cc(NC(=O)CSc3[nH]c(=O)cc(C)c3C#N)ccc2n1-c1ccccc1 ZINC000008746084 569290346 /nfs/dbraw/zinc/29/03/46/569290346.db2.gz PGZMYIAADDMJGQ-UHFFFAOYSA-N 0 1 429.505 3.933 50 30 IHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020263828 569358502 /nfs/dbraw/zinc/35/85/02/569358502.db2.gz YQLLTIOIWLDSRZ-NRFANRHFSA-N 0 1 426.488 3.754 50 30 IHEAMN CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2[O-])[C@H]1c1cccnc1 ZINC000020309945 569359811 /nfs/dbraw/zinc/35/98/11/569359811.db2.gz RPFLIFHLSNLJHX-JOCHJYFZSA-N 0 1 437.540 3.714 50 30 IHEAMN O=S(=O)(c1cccs1)N1CCC[C@@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309846 569392436 /nfs/dbraw/zinc/39/24/36/569392436.db2.gz AKDTULQUXNRHTN-FQEVSTJZSA-N 0 1 431.587 3.545 50 30 biogenic IHEAMN C[NH+]=C(Nc1ccc(C)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000002738967 569419843 /nfs/dbraw/zinc/41/98/43/569419843.db2.gz MCXNRHZZGYJCDS-MRXNPFEDSA-N 0 1 431.901 3.810 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000008827819 569477714 /nfs/dbraw/zinc/47/77/14/569477714.db2.gz DGMLURJGNIXRAB-QGZVFWFLSA-N 0 1 426.450 3.845 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000008837110 569478161 /nfs/dbraw/zinc/47/81/61/569478161.db2.gz FZHKNSUJQPREKO-HXUWFJFHSA-N 0 1 428.916 3.797 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000008837110 569478162 /nfs/dbraw/zinc/47/81/62/569478162.db2.gz FZHKNSUJQPREKO-HXUWFJFHSA-N 0 1 428.916 3.797 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008838269 569478281 /nfs/dbraw/zinc/47/82/81/569478281.db2.gz AIOHIPNDVWBDPJ-JOCHJYFZSA-N 0 1 447.491 3.569 50 30 IHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000009042755 569497783 /nfs/dbraw/zinc/49/77/83/569497783.db2.gz LMSGXXXSZRUWLJ-JBCNATCCSA-N 0 1 440.927 3.888 50 30 IHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000009042755 569497784 /nfs/dbraw/zinc/49/77/84/569497784.db2.gz LMSGXXXSZRUWLJ-JBCNATCCSA-N 0 1 440.927 3.888 50 30 IHEAMN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000009236067 569514149 /nfs/dbraw/zinc/51/41/49/569514149.db2.gz NSHLGMOXPUMOHT-MRJHHRETSA-N 0 1 426.488 3.596 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1Cl ZINC000009241569 569514720 /nfs/dbraw/zinc/51/47/20/569514720.db2.gz YLIDAHRCBPAUET-GOSISDBHSA-N 0 1 434.945 3.940 50 30 IHEAMN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000009243562 569514980 /nfs/dbraw/zinc/51/49/80/569514980.db2.gz DJZKXPWZFKUFPM-NPMXOYFQSA-N 0 1 442.471 3.889 50 30 IHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009271623 569517852 /nfs/dbraw/zinc/51/78/52/569517852.db2.gz JBWFXDGNXRYDOV-JBCNATCCSA-N 0 1 440.927 3.888 50 30 IHEAMN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCOC)cc1 ZINC000009272791 569518008 /nfs/dbraw/zinc/51/80/08/569518008.db2.gz ODESYRIDZNROLN-JOCHJYFZSA-N 0 1 437.492 3.875 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009425220 569533175 /nfs/dbraw/zinc/53/31/75/569533175.db2.gz NUBSRWCFCJCNJN-QFIPXVFZSA-N 0 1 437.492 3.806 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SC)s2)c1 ZINC000009540806 569545818 /nfs/dbraw/zinc/54/58/18/569545818.db2.gz OOHYCPFCUWIZOQ-HNNXBMFYSA-N 0 1 443.506 3.953 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000009991368 569576891 /nfs/dbraw/zinc/57/68/91/569576891.db2.gz SWEBWCGHJTXKEF-GOSISDBHSA-N 0 1 437.477 3.647 50 30 IHEAMN CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[NH3+] ZINC000032840692 571745447 /nfs/dbraw/zinc/74/54/47/571745447.db2.gz RPXHXZNGZBHSMJ-GOSISDBHSA-N 0 1 425.503 3.684 50 30 endogenous,in-man IHEAMN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000009177475 519040734 /nfs/dbraw/zinc/04/07/34/519040734.db2.gz MJCLKYXWVGEFHZ-JBCNATCCSA-N 0 1 440.927 3.888 50 30 IHEAMN CCc1cc(NCc2ccc(N3CCN(C)CC3)nc2)n2c3ccccc3nc2c1C#N ZINC000012547213 523823503 /nfs/dbraw/zinc/82/35/03/523823503.db2.gz WTSZWQUTDTZSRZ-UHFFFAOYSA-N 0 1 425.540 3.680 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000000715098 555548320 /nfs/dbraw/zinc/54/83/20/555548320.db2.gz DOVAJWWOCZXUPI-MRXNPFEDSA-N 0 1 425.397 3.973 50 30 IHEAMN COc1cccc(-c2n[nH]c(=S)n2N=Cc2cc(Br)c(O)c(OC)c2)c1 ZINC000001478955 555701965 /nfs/dbraw/zinc/70/19/65/555701965.db2.gz GCAYIWOZPGVZHH-DJKKODMXSA-N 0 1 435.303 3.975 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000008740932 556206674 /nfs/dbraw/zinc/20/66/74/556206674.db2.gz QDMGEZXPMPJJMV-QFIPXVFZSA-N 0 1 446.434 3.770 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCc2ccccc2)[C@H]1c1ccncc1 ZINC000009471240 556293542 /nfs/dbraw/zinc/29/35/42/556293542.db2.gz RBBIOHIFCMYGHN-QHCPKHFHSA-N 0 1 442.471 3.674 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccncc1 ZINC000009471239 556293615 /nfs/dbraw/zinc/29/36/15/556293615.db2.gz RBBIOHIFCMYGHN-HSZRJFAPSA-N 0 1 442.471 3.674 50 30 IHEAMN CCCOc1ccc(/C=N/N=C2/NC(=O)C(Cc3cccc(OC)c3)S2)cc1OC ZINC000012042380 556391538 /nfs/dbraw/zinc/39/15/38/556391538.db2.gz WPXKOTMFNWYGER-BTVXTAIASA-N 0 1 427.526 3.657 50 30 IHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@H]2c2cccc(OC)c2)cc1 ZINC000016805751 556643657 /nfs/dbraw/zinc/64/36/57/556643657.db2.gz ZEDKKSUUBYVTRT-QFIPXVFZSA-N 0 1 437.492 3.875 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000019925728 556944942 /nfs/dbraw/zinc/94/49/42/556944942.db2.gz JJZGETJBCZFXEX-JOCHJYFZSA-N 0 1 438.524 3.624 50 30 IHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000019925728 556944944 /nfs/dbraw/zinc/94/49/44/556944944.db2.gz JJZGETJBCZFXEX-JOCHJYFZSA-N 0 1 438.524 3.624 50 30 IHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000102539178 557346320 /nfs/dbraw/zinc/34/63/20/557346320.db2.gz CVAIVAPPGKCPLA-MRJHHRETSA-N 0 1 426.488 3.598 50 30 IHEAMN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1 ZINC000102542682 557348344 /nfs/dbraw/zinc/34/83/44/557348344.db2.gz GWSRKDBLDLIWTQ-MOBKVPTQSA-N 0 1 430.460 3.721 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nnc(SC)s2)c1 ZINC000102575670 557354725 /nfs/dbraw/zinc/35/47/25/557354725.db2.gz KTJBPSLKZWPMGX-MRPLLJTBSA-N 0 1 445.547 3.956 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SC)s2)c1 ZINC000102575670 557354728 /nfs/dbraw/zinc/35/47/28/557354728.db2.gz KTJBPSLKZWPMGX-MRPLLJTBSA-N 0 1 445.547 3.956 50 30 IHEAMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000102771370 557381748 /nfs/dbraw/zinc/38/17/48/557381748.db2.gz XOTNVCWDHJNBHT-JVZIKCOHSA-N 0 1 431.444 3.931 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000102806349 557387164 /nfs/dbraw/zinc/38/71/64/557387164.db2.gz BWPIHWLOMVIHSZ-HVESIFNPSA-N 0 1 425.441 3.621 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102806349 557387167 /nfs/dbraw/zinc/38/71/67/557387167.db2.gz BWPIHWLOMVIHSZ-HVESIFNPSA-N 0 1 425.441 3.621 50 30 IHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2)nc1C ZINC000102859472 557399492 /nfs/dbraw/zinc/39/94/92/557399492.db2.gz QQGNYCZXZJXBGW-DPEHCCBOSA-N 0 1 440.502 3.926 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102877181 557406747 /nfs/dbraw/zinc/40/67/47/557406747.db2.gz IICLGOPQSALQDL-YDJIHCHBSA-N 0 1 445.899 3.815 50 30 IHEAMN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCOC)cc1 ZINC000102925880 557410085 /nfs/dbraw/zinc/41/00/85/557410085.db2.gz CPAIYLJJNRPAMC-HOGKFDNTSA-N 0 1 437.492 3.718 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccncc1 ZINC000103880109 557442091 /nfs/dbraw/zinc/44/20/91/557442091.db2.gz QXJDVAMECRCRSW-MOBKVPTQSA-N 0 1 438.524 3.883 50 30 IHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000017162086 563021481 /nfs/dbraw/zinc/02/14/81/563021481.db2.gz XEBYRMJMDWGRQK-NRFANRHFSA-N 0 1 447.443 3.853 50 30 IHEAMN C=CCN1C(=O)NC(=O)C(=C2C[C@@H](c3ccc(OCC)cc3)N(c3ccccc3)N2)C1=O ZINC000016995587 568830347 /nfs/dbraw/zinc/83/03/47/568830347.db2.gz ZDTKBKANLHCMIK-LCPUNJGISA-N 0 1 432.480 3.900 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000238881500 568910024 /nfs/dbraw/zinc/91/00/24/568910024.db2.gz AFMUKYGHMBPTNZ-ZFUCPZCZSA-N 0 1 449.503 3.776 50 30 IHEAMN COc1cc(Cl)cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O ZINC000252629699 569203847 /nfs/dbraw/zinc/20/38/47/569203847.db2.gz ULRQMMMNOIBXIR-UHFFFAOYSA-N 0 1 445.955 3.666 50 30 IHEAMN O[C@@H](CON=C1c2ccccc2-c2ccccc21)CN1CCN(Cc2ccccc2)CC1 ZINC000019891807 569331768 /nfs/dbraw/zinc/33/17/68/569331768.db2.gz BBNPWWIZHQZVIY-JOCHJYFZSA-N 0 1 427.548 3.615 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020310016 569359844 /nfs/dbraw/zinc/35/98/44/569359844.db2.gz TZWUIZXLHLUMFL-QFIPXVFZSA-N 0 1 438.524 3.548 50 30 IHEAMN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@@H]1c1cccc(OC)c1 ZINC000020310556 569360084 /nfs/dbraw/zinc/36/00/84/569360084.db2.gz MKHODBFJTVSKQH-QFIPXVFZSA-N 0 1 438.524 3.629 50 30 IHEAMN O=S(=O)(c1cccc(Cl)c1)N1CC[C@@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096310048 569392672 /nfs/dbraw/zinc/39/26/72/569392672.db2.gz SPZISTBJUPIAQN-NRFANRHFSA-N 0 1 445.976 3.747 50 30 biogenic IHEAMN COC(=O)c1ccc(COc2ccc(C=Nn3c(=S)[nH]nc3C(F)(F)Cl)cc2)o1 ZINC000002792746 569421928 /nfs/dbraw/zinc/42/19/28/569421928.db2.gz CIMPHYIACACXSR-ODCIPOBUSA-N 0 1 442.831 3.696 50 30 IHEAMN Cc1ccc(C)c(Cn2c(NN=Cc3ccccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000254742458 569430267 /nfs/dbraw/zinc/43/02/67/569430267.db2.gz BSEOCCWJVPWPQN-UHFFFAOYSA-N 0 1 436.903 3.600 50 30 IHEAMN COc1ccc2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)[nH]c2c1 ZINC000009198817 569511130 /nfs/dbraw/zinc/51/11/30/569511130.db2.gz FTMGPZZLDQMXLV-INIZCTEOSA-N 0 1 439.541 3.771 50 30 IHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009271624 569517817 /nfs/dbraw/zinc/51/78/17/569517817.db2.gz JBWFXDGNXRYDOV-MRJHHRETSA-N 0 1 440.927 3.888 50 30 IHEAMN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)c1 ZINC000009354318 569525003 /nfs/dbraw/zinc/52/50/03/569525003.db2.gz OWWZMYDFKQCXJP-WAIKUNEKSA-N 0 1 449.503 3.800 50 30 IHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C)cc2)s1 ZINC000009424019 569533003 /nfs/dbraw/zinc/53/30/03/569533003.db2.gz QGOVWOQNMQMCBI-LJQANCHMSA-N 0 1 449.488 3.709 50 30 IHEAMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)n1 ZINC000009509765 569542610 /nfs/dbraw/zinc/54/26/10/569542610.db2.gz LURMZMLYPDOYRU-UHFFFAOYSA-N 0 1 444.860 3.644 50 30 IHEAMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1cccc(C#N)c1 ZINC000009580852 569548894 /nfs/dbraw/zinc/54/88/94/569548894.db2.gz PYPOYQNOYHQTHA-UHFFFAOYSA-N 0 1 436.449 3.828 50 30 IHEAMN C#CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C1CC1 ZINC000036316195 518310416 /nfs/dbraw/zinc/31/04/16/518310416.db2.gz SSUSMOACXSKKDM-OAQYLSRUSA-N 0 1 449.526 3.994 50 30 IHEAMN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCN(C)C ZINC000013427469 521590020 /nfs/dbraw/zinc/59/00/20/521590020.db2.gz JHGVTSHDOHGHOF-QFIPXVFZSA-N 0 1 438.524 3.542 50 30 IHEAMN COC(=O)c1ccc(OC)c(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2cccc(F)c2F)c1 ZINC000082087985 522138845 /nfs/dbraw/zinc/13/88/45/522138845.db2.gz WGLPYOQRGZXJTA-FQEVSTJZSA-N 0 1 442.422 3.676 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102873208 525382905 /nfs/dbraw/zinc/38/29/05/525382905.db2.gz IWCPHKJAEMSZSJ-MOBKVPTQSA-N 0 1 448.450 3.860 50 30 IHEAMN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(OC(C)C)c1 ZINC000102379295 526483294 /nfs/dbraw/zinc/48/32/94/526483294.db2.gz VMRSRMYPNVEGLJ-HOGKFDNTSA-N 0 1 446.507 3.831 50 30 IHEAMN CCOc1cccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(O)c2)c1 ZINC000000702428 555543360 /nfs/dbraw/zinc/54/33/60/555543360.db2.gz AEKFRQDWMXDLMJ-QFIPXVFZSA-N 0 1 430.460 3.964 50 30 IHEAMN COc1ccc(CCNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCC2)cc1 ZINC000002227991 555759830 /nfs/dbraw/zinc/75/98/30/555759830.db2.gz BOTOINWJNYGGCQ-HXUWFJFHSA-N 0 1 429.524 3.595 50 30 IHEAMN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 ZINC000006445653 556088279 /nfs/dbraw/zinc/08/82/79/556088279.db2.gz GWGFYCKGKCYBOU-INIZCTEOSA-N 0 1 436.689 3.673 50 30 IHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCOC)cc1OC ZINC000006784146 556103890 /nfs/dbraw/zinc/10/38/90/556103890.db2.gz FWFHVRROXUHREZ-NRFANRHFSA-N 0 1 425.481 3.709 50 30 IHEAMN CN(C)c1nc(=NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)nc(Nc2ccc(F)cc2)[nH]1 ZINC000006878721 556108159 /nfs/dbraw/zinc/10/81/59/556108159.db2.gz XPOIPIVHRYJHLA-UFFVCSGVSA-N 0 1 430.831 3.828 50 30 IHEAMN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000009437157 556292135 /nfs/dbraw/zinc/29/21/35/556292135.db2.gz PZGYSYLSHVZRCI-QFIPXVFZSA-N 0 1 438.524 3.567 50 30 IHEAMN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000009437157 556292138 /nfs/dbraw/zinc/29/21/38/556292138.db2.gz PZGYSYLSHVZRCI-QFIPXVFZSA-N 0 1 438.524 3.567 50 30 IHEAMN CC1=NN(c2ncc(-c3cccc([N+](=O)[O-])c3)s2)C(=O)C1=NNc1ccc(N(C)C)cc1 ZINC000013942495 556339800 /nfs/dbraw/zinc/33/98/00/556339800.db2.gz MRNOEGFSEXQRDX-CLCOLTQESA-N 0 1 449.496 3.975 50 30 IHEAMN COc1ccc(/C=N/N=C2\NC(=O)C(Cc3ccc(Br)cc3)S2)cc1OC ZINC000011565522 556342010 /nfs/dbraw/zinc/34/20/10/556342010.db2.gz GZMYAUDXSIUYHY-RYFGYPJOSA-N 0 1 448.342 3.631 50 30 IHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000016733162 556632293 /nfs/dbraw/zinc/63/22/93/556632293.db2.gz OVEJOYIGYFWVFK-HSZRJFAPSA-N 0 1 434.536 3.954 50 30 IHEAMN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCO)cc1 ZINC000016737192 556633910 /nfs/dbraw/zinc/63/39/10/556633910.db2.gz VBGSMGVWGFZEBV-QFIPXVFZSA-N 0 1 437.492 3.611 50 30 IHEAMN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1OCC ZINC000020280650 557005412 /nfs/dbraw/zinc/00/54/12/557005412.db2.gz GHCTXPARFUKTDZ-HXUWFJFHSA-N 0 1 444.553 3.685 50 30 IHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(OC)cc2)cc1 ZINC000008440608 557099058 /nfs/dbraw/zinc/09/90/58/557099058.db2.gz QOZUOIKSJSOXNV-QFIPXVFZSA-N 0 1 437.492 3.875 50 30 IHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1C ZINC000024116221 557137581 /nfs/dbraw/zinc/13/75/81/557137581.db2.gz TWCDIBIAXFFIMR-JOCHJYFZSA-N 0 1 438.499 3.839 50 30 IHEAMN CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000024147889 557139068 /nfs/dbraw/zinc/13/90/68/557139068.db2.gz VKBNBFPIOKXPLA-QFIPXVFZSA-N 0 1 433.508 3.639 50 30 IHEAMN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000102369166 557318763 /nfs/dbraw/zinc/31/87/63/557318763.db2.gz SLNLUMDFTOGTJL-MOBKVPTQSA-N 0 1 429.476 3.886 50 30 IHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCOC)cc1 ZINC000102433806 557322647 /nfs/dbraw/zinc/32/26/47/557322647.db2.gz XHMPZZNLOLVZPZ-HOGKFDNTSA-N 0 1 439.508 3.861 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(O)cc1 ZINC000102558013 557358817 /nfs/dbraw/zinc/35/88/17/557358817.db2.gz PFTNXFDMVTZIQE-AYWGPLOBSA-N 0 1 443.455 3.785 50 30 IHEAMN CN(C)[C@H](CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1cccnc1)c1cccs1 ZINC000102702921 557366187 /nfs/dbraw/zinc/36/61/87/557366187.db2.gz LKTCECPFBNJIFW-PVEBNWGPSA-N 0 1 433.533 3.868 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(OC)c1 ZINC000102736449 557374798 /nfs/dbraw/zinc/37/47/98/557374798.db2.gz SNJXNRWZUUSVEJ-MOBKVPTQSA-N 0 1 448.450 3.860 50 30 IHEAMN COc1ccc(Cl)cc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1 ZINC000102752621 557383081 /nfs/dbraw/zinc/38/30/81/557383081.db2.gz KHMFGPZSWVEMCD-NHFXJNLRSA-N 0 1 435.867 3.761 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2Cc2cccnc2)c1 ZINC000102751838 557383192 /nfs/dbraw/zinc/38/31/92/557383192.db2.gz PGWCDWLIBGTHBA-MOBKVPTQSA-N 0 1 448.450 3.860 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1OC ZINC000102804660 557386731 /nfs/dbraw/zinc/38/67/31/557386731.db2.gz IIEYQBNZAKPWSI-NHFXJNLRSA-N 0 1 438.411 3.766 50 30 IHEAMN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)C(=O)C(=O)N1C[C@@H]1CCCO1 ZINC000102864699 557404057 /nfs/dbraw/zinc/40/40/57/557404057.db2.gz STKCCUIIKBQJLB-DRIIDJKOSA-N 0 1 427.884 3.949 50 30 IHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCOC)cc1OC ZINC000102865538 557404284 /nfs/dbraw/zinc/40/42/84/557404284.db2.gz KIPVIWMAJDOUDP-JBCNATCCSA-N 0 1 425.481 3.552 50 30 IHEAMN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2)nc1C ZINC000102882007 557408084 /nfs/dbraw/zinc/40/80/84/557408084.db2.gz UGSHFDRODWZOQF-UYTDBDHRSA-N 0 1 438.461 3.848 50 30 IHEAMN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1 ZINC000006101367 562946221 /nfs/dbraw/zinc/94/62/21/562946221.db2.gz GCKKMKDOAFFCMR-UHFFFAOYSA-N 0 1 432.505 3.618 50 30 IHEAMN CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(C)s2)c1 ZINC000006197085 562946503 /nfs/dbraw/zinc/94/65/03/562946503.db2.gz YGAQKCHQQVDBPL-QGZVFWFLSA-N 0 1 425.466 3.930 50 30 IHEAMN O=C1c2ccccc2C(=O)N1CC#CCN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019286873 563022533 /nfs/dbraw/zinc/02/25/33/563022533.db2.gz ZKPJKSHEVMZRLW-UHFFFAOYSA-N 0 1 449.554 3.693 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(O)c(OC)c2)c1 ZINC000006176917 568852459 /nfs/dbraw/zinc/85/24/59/568852459.db2.gz UCIBDCAZVOJQPT-JOCHJYFZSA-N 0 1 446.459 3.583 50 30 IHEAMN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102701208 568888232 /nfs/dbraw/zinc/88/82/32/568888232.db2.gz NODOOUHVAZMGJF-MOBKVPTQSA-N 0 1 436.552 3.976 50 30 IHEAMN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCOC)ccc1O ZINC000006783973 568985272 /nfs/dbraw/zinc/98/52/72/568985272.db2.gz FJRSSRVZWVEIRS-OAQYLSRUSA-N 0 1 425.481 3.714 50 30 IHEAMN C=CCN1C(=O)c2ccc(C(=O)NC[C@@H](c3cccs3)N3CCC(C)CC3)cc2C1=O ZINC000014515182 569159245 /nfs/dbraw/zinc/15/92/45/569159245.db2.gz NZQOTSVWQPZKCX-FQEVSTJZSA-N 0 1 437.565 3.733 50 30 IHEAMN CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000002298069 569268402 /nfs/dbraw/zinc/26/84/02/569268402.db2.gz XVVMSUZGZVPJMW-FQEVSTJZSA-N 0 1 446.530 3.619 50 30 IHEAMN Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cnn1-c1ccccc1 ZINC000020149741 569336334 /nfs/dbraw/zinc/33/63/34/569336334.db2.gz MPUWYPHMMOJFSF-QHCPKHFHSA-N 0 1 444.535 3.629 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020310019 569359874 /nfs/dbraw/zinc/35/98/74/569359874.db2.gz TZWUIZXLHLUMFL-JOCHJYFZSA-N 0 1 438.524 3.548 50 30 IHEAMN COc1ccccc1CCC(=O)N1CC[C@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096310023 569392563 /nfs/dbraw/zinc/39/25/63/569392563.db2.gz RKQUWLUUZMQFCD-RUZDIDTESA-N 0 1 433.556 3.873 50 30 biogenic IHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000008818002 569476952 /nfs/dbraw/zinc/47/69/52/569476952.db2.gz KGQZIOKAOQLHNS-JBCNATCCSA-N 0 1 426.488 3.598 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008836147 569478013 /nfs/dbraw/zinc/47/80/13/569478013.db2.gz XYTKHQBBHFRZGJ-NRFANRHFSA-N 0 1 445.431 3.777 50 30 IHEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCO)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009018948 569496845 /nfs/dbraw/zinc/49/68/45/569496845.db2.gz NYFPJDQGJXZOKJ-SFHVURJKSA-N 0 1 430.298 3.718 50 30 IHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000009160819 569508663 /nfs/dbraw/zinc/50/86/63/569508663.db2.gz AQBZGPUUWRFPQR-QFIPXVFZSA-N 0 1 427.460 3.820 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1OC ZINC000009185644 569510150 /nfs/dbraw/zinc/51/01/50/569510150.db2.gz ATOISKIURNCVIY-FQEVSTJZSA-N 0 1 438.411 3.922 50 30 IHEAMN CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000009234278 569513929 /nfs/dbraw/zinc/51/39/29/569513929.db2.gz MAPGDLJVZSPIOG-MOBKVPTQSA-N 0 1 439.531 3.655 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccccc2)[C@H]1c1cccnc1 ZINC000009470905 569538902 /nfs/dbraw/zinc/53/89/02/569538902.db2.gz JUCRMYBPINBCGU-QFIPXVFZSA-N 0 1 428.444 3.631 50 30 IHEAMN C=CCN1C(=O)NC(=O)C(=C2C[C@H](c3ccc(OCC)cc3)N(c3ccccc3)N2)C1=O ZINC000009486894 569539664 /nfs/dbraw/zinc/53/96/64/569539664.db2.gz ZDTKBKANLHCMIK-GOBJLOIFSA-N 0 1 432.480 3.900 50 30 IHEAMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3CC)C2=O)cc(OCC)c1O ZINC000022238475 519126047 /nfs/dbraw/zinc/12/60/47/519126047.db2.gz PFKMIAYMCCOEGR-QGOAFFKASA-N 0 1 436.533 3.913 50 30 IHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1 ZINC000102520732 520317808 /nfs/dbraw/zinc/31/78/08/520317808.db2.gz OLLYEWXPXUHWMU-JBCNATCCSA-N 0 1 426.488 3.598 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000102537754 523373569 /nfs/dbraw/zinc/37/35/69/523373569.db2.gz BPUNXADZRYOOPS-YDJIHCHBSA-N 0 1 428.916 3.640 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000013570542 523565945 /nfs/dbraw/zinc/56/59/45/523565945.db2.gz BRZIYNQIZLMQKJ-HXUWFJFHSA-N 0 1 449.419 3.991 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1OC ZINC000102560399 523791418 /nfs/dbraw/zinc/79/14/18/523791418.db2.gz MPIBGFCTDAWURD-MOBKVPTQSA-N 0 1 439.508 3.798 50 30 IHEAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=S)NC[C@@H]2CCCO2)ccc1C ZINC000013598446 524642059 /nfs/dbraw/zinc/64/20/59/524642059.db2.gz ROLULHMMOUMWLO-INIZCTEOSA-N 0 1 435.571 3.681 50 30 IHEAMN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000015880059 525985260 /nfs/dbraw/zinc/98/52/60/525985260.db2.gz VQZRULHHMFSWGP-AVRDEDQJSA-N 0 1 435.476 3.524 50 30 IHEAMN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N[C@H]1c1ccc(Br)cc1 ZINC000101062605 527084617 /nfs/dbraw/zinc/08/46/17/527084617.db2.gz POAQETFSHXBUQZ-MRPLLJTBSA-N 0 1 437.087 3.921 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nncs2)cc1OC ZINC000000624385 555511780 /nfs/dbraw/zinc/51/17/80/555511780.db2.gz HKDLXRAJPWSUJA-GOSISDBHSA-N 0 1 437.477 3.647 50 30 IHEAMN COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000001109492 555630838 /nfs/dbraw/zinc/63/08/38/555630838.db2.gz GYNRRXBYAWRAFE-SFHVURJKSA-N 0 1 426.450 3.845 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000001153974 555657908 /nfs/dbraw/zinc/65/79/08/555657908.db2.gz HLUVLPUSWNGFKB-KRWDZBQOSA-N 0 1 436.811 3.821 50 30 IHEAMN Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1 ZINC000001214089 555683391 /nfs/dbraw/zinc/68/33/91/555683391.db2.gz VWMCDTZTQNTHQB-CAOOACKPSA-N 0 1 448.136 3.538 50 30 IHEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000004125692 555965755 /nfs/dbraw/zinc/96/57/55/555965755.db2.gz YLOJPYINKRWNHD-NRFANRHFSA-N 0 1 440.927 3.641 50 30 IHEAMN C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OC)c(OCc3ccc(Cl)cc3)c2)C1=O ZINC000002844704 556147859 /nfs/dbraw/zinc/14/78/59/556147859.db2.gz VIONZTCQPCRUDV-GZTJUZNOSA-N 0 1 426.856 3.575 50 30 IHEAMN CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)ccc1O ZINC000008913976 556232119 /nfs/dbraw/zinc/23/21/19/556232119.db2.gz OPGFEKQPAUTTQR-GOSISDBHSA-N 0 1 426.450 3.932 50 30 IHEAMN CCc1ccc(N2C(=O)C(=CNc3ccc(Br)cc3)C(=O)NC2=S)cc1 ZINC000009323906 556281716 /nfs/dbraw/zinc/28/17/16/556281716.db2.gz UNHXCVDFLHNTQU-BTZNOAQDSA-N 0 1 430.327 3.778 50 30 IHEAMN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)c1 ZINC000009354156 556284628 /nfs/dbraw/zinc/28/46/28/556284628.db2.gz LAVGSSHCOMIADB-QRQCRPRQSA-N 0 1 437.492 3.633 50 30 IHEAMN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009357140 556285117 /nfs/dbraw/zinc/28/51/17/556285117.db2.gz XFALMFBCIDWAGO-QKKBWIMNSA-N 0 1 440.927 3.803 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000017162694 556670823 /nfs/dbraw/zinc/67/08/23/556670823.db2.gz JZZCOUIBDFEFIJ-OAQYLSRUSA-N 0 1 425.481 3.627 50 30 IHEAMN C=CCN1C(=O)c2n[nH]c(-c3cc(C)ccc3O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000011914091 556673670 /nfs/dbraw/zinc/67/36/70/556673670.db2.gz SBSPDWCFYWIFJB-QFIPXVFZSA-N 0 1 435.480 3.848 50 30 IHEAMN COc1ccc(NC(=[NH2+])Nc2nc(CSc3nc4ccccc4s3)cc(=O)[n-]2)cc1 ZINC000018120904 556684475 /nfs/dbraw/zinc/68/44/75/556684475.db2.gz VURAERUEFQROEA-UHFFFAOYSA-N 0 1 438.538 3.739 50 30 IHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000019972582 556956481 /nfs/dbraw/zinc/95/64/81/556956481.db2.gz WNQIJSDKGNLSOM-QFIPXVFZSA-N 0 1 438.524 3.542 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1Cl ZINC000020168599 556994314 /nfs/dbraw/zinc/99/43/14/556994314.db2.gz AHVXEDQRXZIUKO-IBGZPJMESA-N 0 1 432.879 3.628 50 30 IHEAMN COc1ccc(S(=O)(=O)N=C2CC(=Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1 ZINC000100822369 557188573 /nfs/dbraw/zinc/18/85/73/557188573.db2.gz BQUUTNOUIXDXTN-DAFNUICNSA-N 0 1 434.473 3.771 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1cccc(Br)c1)c1ccccc1 ZINC000101100251 557255429 /nfs/dbraw/zinc/25/54/29/557255429.db2.gz GEQAJIAIEGEVPI-HVESIFNPSA-N 0 1 436.265 3.865 50 30 IHEAMN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000102537771 557345942 /nfs/dbraw/zinc/34/59/42/557345942.db2.gz XXGYEONHNPWQQP-WOOAAIBNSA-N 0 1 427.570 3.867 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)c1 ZINC000102609884 557360863 /nfs/dbraw/zinc/36/08/63/557360863.db2.gz OMSCTIGRMAPILS-NHFXJNLRSA-N 0 1 434.404 3.818 50 30 IHEAMN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1 ZINC000102734853 557372537 /nfs/dbraw/zinc/37/25/37/557372537.db2.gz MXMRFJQAFNWNIJ-MRJHHRETSA-N 0 1 426.488 3.596 50 30 IHEAMN COc1ccc(Cl)cc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 ZINC000102743938 557377021 /nfs/dbraw/zinc/37/70/21/557377021.db2.gz AOGXBHRZVAGSIS-NHFXJNLRSA-N 0 1 435.867 3.761 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)c1OC ZINC000102738729 557380146 /nfs/dbraw/zinc/38/01/46/557380146.db2.gz JBSMWQMBAUELQT-DPEHCCBOSA-N 0 1 443.506 3.552 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102800649 557390515 /nfs/dbraw/zinc/39/05/15/557390515.db2.gz AZLNXSPQGZYYTR-HVESIFNPSA-N 0 1 437.433 3.686 50 30 IHEAMN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000102857355 557398822 /nfs/dbraw/zinc/39/88/22/557398822.db2.gz KIKPCDZEPHDSJC-UKTJGKINSA-N 0 1 443.883 3.655 50 30 IHEAMN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 ZINC000102881706 557408038 /nfs/dbraw/zinc/40/80/38/557408038.db2.gz ZZFMYRHSUYNNQJ-MOBKVPTQSA-N 0 1 448.450 3.860 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1 ZINC000102886601 557409415 /nfs/dbraw/zinc/40/94/15/557409415.db2.gz FBJUASGXJXIHBF-ZHHPLPSFSA-N 0 1 444.487 3.729 50 30 IHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102886998 557409699 /nfs/dbraw/zinc/40/96/99/557409699.db2.gz ZHOKZSISARBYMS-YDJIHCHBSA-N 0 1 438.436 3.918 50 30 IHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccco2)nc1C ZINC000009233266 562968336 /nfs/dbraw/zinc/96/83/36/562968336.db2.gz VNNRHPIKLZWVGW-MRXNPFEDSA-N 0 1 438.461 3.922 50 30 IHEAMN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000001450474 568818046 /nfs/dbraw/zinc/81/80/46/568818046.db2.gz SCAYITLLVIBLGE-FQEVSTJZSA-N 0 1 438.411 3.922 50 30 IHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccccc2)nc1C ZINC000001481230 568825159 /nfs/dbraw/zinc/82/51/59/568825159.db2.gz LVDGGUQLFRVYNF-INIZCTEOSA-N 0 1 438.461 3.922 50 30 IHEAMN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1 ZINC000009067610 568927510 /nfs/dbraw/zinc/92/75/10/568927510.db2.gz GHKDGPYLYOVATO-JOCHJYFZSA-N 0 1 437.540 3.565 50 30 biogenic IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020228607 569356976 /nfs/dbraw/zinc/35/69/76/569356976.db2.gz IFKIAHBIBDBCNB-JOCHJYFZSA-N 0 1 438.524 3.622 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020228607 569356977 /nfs/dbraw/zinc/35/69/77/569356977.db2.gz IFKIAHBIBDBCNB-JOCHJYFZSA-N 0 1 438.524 3.622 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OC)cc2)cc1Cl ZINC000027988920 569405544 /nfs/dbraw/zinc/40/55/44/569405544.db2.gz SPDCLBIZTUVRLC-FQEVSTJZSA-N 0 1 445.899 3.972 50 30 IHEAMN COCC[NH+](CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cn(C)c3ccccc13)O2 ZINC000028182430 569408558 /nfs/dbraw/zinc/40/85/58/569408558.db2.gz BPCMLZAYQKZXQE-UCQKPKSFSA-N 0 1 436.508 3.595 50 30 IHEAMN COc1cc2c(cc1OC)CN(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 569474392 /nfs/dbraw/zinc/47/43/92/569474392.db2.gz YZFORQMYRJBQOB-CTOFGAMHSA-N 0 1 441.568 3.587 50 30 biogenic IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c1 ZINC000009008912 569496262 /nfs/dbraw/zinc/49/62/62/569496262.db2.gz ANPMUMMLZVUAIG-JOCHJYFZSA-N 0 1 430.460 3.877 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009272956 569517973 /nfs/dbraw/zinc/51/79/73/569517973.db2.gz LUSQQUXHQXZVEY-NRFANRHFSA-N 0 1 435.432 3.781 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2 ZINC000009353849 569524978 /nfs/dbraw/zinc/52/49/78/569524978.db2.gz FPFSNTWZKHWTOW-GOSISDBHSA-N 0 1 438.436 3.836 50 30 IHEAMN CCOCCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC)cc2)[C@@H]1c1ccc(O)cc1 ZINC000066091529 521705562 /nfs/dbraw/zinc/70/55/62/521705562.db2.gz TXMVULZQCHCRCP-NRFANRHFSA-N 0 1 425.481 3.796 50 30 IHEAMN COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O ZINC000006136391 522955516 /nfs/dbraw/zinc/95/55/16/522955516.db2.gz BTLLDWUIUBBWFG-NRFANRHFSA-N 0 1 434.423 3.713 50 30 IHEAMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1 ZINC000102542671 524889551 /nfs/dbraw/zinc/88/95/51/524889551.db2.gz GWSRKDBLDLIWTQ-HOGKFDNTSA-N 0 1 430.460 3.721 50 30 IHEAMN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1 ZINC000013569862 525370336 /nfs/dbraw/zinc/37/03/36/525370336.db2.gz ZQQQAMOKGLXOSW-QFIPXVFZSA-N 0 1 437.540 3.565 50 30 IHEAMN Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)ccc1OCC(C)C ZINC000013451484 526199918 /nfs/dbraw/zinc/19/99/18/526199918.db2.gz XHGILBMVFLBGQU-JOCHJYFZSA-N 0 1 437.540 3.565 50 30 IHEAMN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000012323155 526485208 /nfs/dbraw/zinc/48/52/08/526485208.db2.gz RYEFSGQHKKEJGU-JOCHJYFZSA-N 0 1 446.507 3.987 50 30 IHEAMN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)n1 ZINC000013689963 527222819 /nfs/dbraw/zinc/22/28/19/527222819.db2.gz MKNFJZJYIWKIPC-GOSISDBHSA-N 0 1 449.338 3.540 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000002480227 555783470 /nfs/dbraw/zinc/78/34/70/555783470.db2.gz RJSMGXPFAZSOBL-INIZCTEOSA-N 0 1 443.506 3.708 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000006156996 556078519 /nfs/dbraw/zinc/07/85/19/556078519.db2.gz ALDSUHAOECLWOF-QFIPXVFZSA-N 0 1 430.460 3.877 50 30 IHEAMN N#CC(c1nc2ccccc2nc1NCCc1cccnc1)S(=O)(=O)c1ccc(F)cc1 ZINC000032829434 556416224 /nfs/dbraw/zinc/41/62/24/556416224.db2.gz MUVZDSGFMWEWLS-OAQYLSRUSA-N 0 1 447.495 3.857 50 30 IHEAMN O=C([N-]S(=O)(=O)Oc1ccc(Cl)c(Cl)c1)OC[C@@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000015306609 556517828 /nfs/dbraw/zinc/51/78/28/556517828.db2.gz MNLPKDSJBRFWGA-LRDDRELGSA-N 0 1 437.345 3.812 50 30 IHEAMN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000015880062 556560605 /nfs/dbraw/zinc/56/06/05/556560605.db2.gz VQZRULHHMFSWGP-XMSQKQJNSA-N 0 1 435.476 3.524 50 30 IHEAMN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCO)cc1 ZINC000016737190 556634003 /nfs/dbraw/zinc/63/40/03/556634003.db2.gz VBGSMGVWGFZEBV-JOCHJYFZSA-N 0 1 437.492 3.611 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccncc2)[C@H]1c1cccs1 ZINC000016754006 556638725 /nfs/dbraw/zinc/63/87/25/556638725.db2.gz DHAMZXGUNOHJFT-FQEVSTJZSA-N 0 1 434.473 3.693 50 30 IHEAMN COc1cccc(N=C(Nc2nc(C)cc(C)n2)NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000018137061 556684697 /nfs/dbraw/zinc/68/46/97/556684697.db2.gz CALXVEIVKVLRHP-UHFFFAOYSA-N 0 1 425.514 3.679 50 30 IHEAMN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)c1OC ZINC000013730435 556720532 /nfs/dbraw/zinc/72/05/32/556720532.db2.gz CQVGINYIDJXRLL-HNNXBMFYSA-N 0 1 443.506 3.708 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000019358602 556745665 /nfs/dbraw/zinc/74/56/65/556745665.db2.gz XHZVWFCIJALMSH-NRFANRHFSA-N 0 1 426.488 3.673 50 30 IHEAMN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096309646 556760364 /nfs/dbraw/zinc/76/03/64/556760364.db2.gz KRFMPFZHGKIPKI-QFIPXVFZSA-N 0 1 445.475 3.589 50 30 IHEAMN CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1C1=Cc2ccccc2OC1 ZINC000019861492 556933709 /nfs/dbraw/zinc/93/37/09/556933709.db2.gz MEVTVXTTWOZENM-NRFANRHFSA-N 0 1 438.911 3.583 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009068298 557134888 /nfs/dbraw/zinc/13/48/88/557134888.db2.gz CVUSWDABROVLAF-QFIPXVFZSA-N 0 1 446.459 3.583 50 30 IHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c1 ZINC000101314017 557272462 /nfs/dbraw/zinc/27/24/62/557272462.db2.gz ZYCZDIQXFPFVEO-AYWGPLOBSA-N 0 1 443.503 3.960 50 30 IHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C)cc2)s1 ZINC000102598614 557357503 /nfs/dbraw/zinc/35/75/03/557357503.db2.gz HFYNWYMARQHYQQ-WOOAAIBNSA-N 0 1 449.488 3.552 50 30 IHEAMN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nc(C)c(C)s2)[C@@H]1c1cccnc1 ZINC000102736005 557373193 /nfs/dbraw/zinc/37/31/93/557373193.db2.gz AJPSSKNTPHJDLA-SELCWUDQSA-N 0 1 439.468 3.929 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)c(OC)c1 ZINC000102743823 557377045 /nfs/dbraw/zinc/37/70/45/557377045.db2.gz GVYFYOUYDMGVDW-MOBKVPTQSA-N 0 1 448.450 3.860 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2Cc2cccnc2)c1 ZINC000102751835 557383103 /nfs/dbraw/zinc/38/31/03/557383103.db2.gz PGWCDWLIBGTHBA-HOGKFDNTSA-N 0 1 448.450 3.860 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102803913 557385968 /nfs/dbraw/zinc/38/59/68/557385968.db2.gz KQTBMMPVKISBTQ-LFVOPCPISA-N 0 1 435.392 3.526 50 30 IHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102803815 557386002 /nfs/dbraw/zinc/38/60/02/557386002.db2.gz YTEWGZZRLYDOOD-NHFXJNLRSA-N 0 1 438.411 3.766 50 30 IHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCOC)cc1OC ZINC000102860125 557399875 /nfs/dbraw/zinc/39/98/75/557399875.db2.gz GOFORFKRMASBKY-MOBKVPTQSA-N 0 1 439.508 3.861 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1OC ZINC000102862416 557402903 /nfs/dbraw/zinc/40/29/03/557402903.db2.gz FAGYAXKVTLWJOP-MOBKVPTQSA-N 0 1 430.460 3.721 50 30 IHEAMN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)C(=O)C(=O)N1C[C@@H]1CCCO1 ZINC000102864701 557403946 /nfs/dbraw/zinc/40/39/46/557403946.db2.gz STKCCUIIKBQJLB-ZYNFKTDBSA-N 0 1 427.884 3.949 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc(O)c1 ZINC000102894119 557406136 /nfs/dbraw/zinc/40/61/36/557406136.db2.gz ZIFWHNJDEUOIMJ-ZHHPLPSFSA-N 0 1 443.455 3.785 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccncc1 ZINC000102885745 557409367 /nfs/dbraw/zinc/40/93/67/557409367.db2.gz WTTZJBJXFJPTMR-ZHHPLPSFSA-N 0 1 442.471 3.517 50 30 IHEAMN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCOC)cc1 ZINC000102925884 557410059 /nfs/dbraw/zinc/41/00/59/557410059.db2.gz CPAIYLJJNRPAMC-MOBKVPTQSA-N 0 1 437.492 3.718 50 30 IHEAMN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nncs2)ccc1O ZINC000104066928 557449828 /nfs/dbraw/zinc/44/98/28/557449828.db2.gz HEVDTGCZBVVNNV-SELCWUDQSA-N 0 1 437.477 3.577 50 30 IHEAMN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nncs2)ccc1O ZINC000104066934 557449893 /nfs/dbraw/zinc/44/98/93/557449893.db2.gz HEVDTGCZBVVNNV-GHNGSUTGSA-N 0 1 437.477 3.577 50 30 IHEAMN COCCN=C1Nc2ccccc2N[C@]12CCCN(C(=O)c1cc(-c3ccccc3)[nH]n1)C2 ZINC000097124544 557452848 /nfs/dbraw/zinc/45/28/48/557452848.db2.gz VBLXCFQWMRGKFX-VWLOTQADSA-N 0 1 444.539 3.634 50 30 IHEAMN CN(C)c1nc(=NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)nc(Nc2ccc(F)cc2)[nH]1 ZINC000032123426 563084129 /nfs/dbraw/zinc/08/41/29/563084129.db2.gz XPOIPIVHRYJHLA-FBHDLOMBSA-N 0 1 430.831 3.828 50 30 IHEAMN C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000016447465 568829847 /nfs/dbraw/zinc/82/98/47/568829847.db2.gz JNFUPKYSFQGNMQ-UHFFFAOYSA-N 0 1 449.532 3.964 50 30 IHEAMN O=C(NCc1ccco1)N1CCC2(CC1)Nc1cccnc1N=C2NCc1ccccc1 ZINC000096309705 569392283 /nfs/dbraw/zinc/39/22/83/569392283.db2.gz CDBLOVUXMHKADV-UHFFFAOYSA-N 0 1 430.512 3.855 50 30 biogenic IHEAMN COc1ccc(C(=O)N2CC[C@@]3(C2)Nc2cccnc2N=C3NCc2ccccc2)cc1F ZINC000096309966 569392439 /nfs/dbraw/zinc/39/24/39/569392439.db2.gz JPYODCOQIFZNGK-VWLOTQADSA-N 0 1 445.498 3.950 50 30 biogenic IHEAMN Cc1cccc(C(=O)N2CCCN(CCC(=O)Nc3sc4c(c3C#N)CCC4)CC2)c1 ZINC000029851385 569435483 /nfs/dbraw/zinc/43/54/83/569435483.db2.gz WDHKKJMXXPUDSU-UHFFFAOYSA-N 0 1 436.581 3.594 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000009302142 569520765 /nfs/dbraw/zinc/52/07/65/569520765.db2.gz KOPDRXHTKZKFKO-LFVOPCPISA-N 0 1 449.334 3.985 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000009302142 569520766 /nfs/dbraw/zinc/52/07/66/569520766.db2.gz KOPDRXHTKZKFKO-LFVOPCPISA-N 0 1 449.334 3.985 50 30 IHEAMN Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3O)S2)cc1 ZINC000009678934 569559680 /nfs/dbraw/zinc/55/96/80/569559680.db2.gz VMZOWRYEJRFRRD-AUWJEWJLSA-N 0 1 443.333 3.956 50 30 IHEAMN C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](N(C)Cc1nc3ccccc3s1)C2 ZINC000014753268 519286697 /nfs/dbraw/zinc/28/66/97/519286697.db2.gz CVBSOULCVRPCQO-QGZVFWFLSA-N 0 1 435.597 3.904 50 30 IHEAMN Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)ccc1OCC(C)C ZINC000013451488 526199965 /nfs/dbraw/zinc/19/99/65/526199965.db2.gz XHGILBMVFLBGQU-QFIPXVFZSA-N 0 1 437.540 3.565 50 30 IHEAMN N#Cc1ccc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022804660 526675740 /nfs/dbraw/zinc/67/57/40/526675740.db2.gz PLIYSHLLWGTRBD-RUZDIDTESA-N 0 1 427.548 3.705 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000001167264 555664729 /nfs/dbraw/zinc/66/47/29/555664729.db2.gz NYEAQUXYJFAYJG-QHCPKHFHSA-N 0 1 443.503 3.935 50 30 IHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OC)c1 ZINC000004019583 555953144 /nfs/dbraw/zinc/95/31/44/555953144.db2.gz PSXZVRXTUAXLTB-OYHNWAKOSA-N 0 1 437.492 3.633 50 30 IHEAMN COc1cc(Cl)cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O ZINC000008386977 556162440 /nfs/dbraw/zinc/16/24/40/556162440.db2.gz ULRQMMMNOIBXIR-OEAKJJBVSA-N 0 1 445.955 3.666 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000009046104 556242740 /nfs/dbraw/zinc/24/27/40/556242740.db2.gz AOCLUJODJFGZMW-MRXNPFEDSA-N 0 1 425.397 3.973 50 30 IHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009414101 556288692 /nfs/dbraw/zinc/28/86/92/556288692.db2.gz ACVVOMLLDNSQKI-OAQYLSRUSA-N 0 1 425.481 3.796 50 30 IHEAMN COc1cc(Br)cc(C=NNc2nnc3c4cc(C)ccc4[nH]c3n2)c1O ZINC000015018355 556486925 /nfs/dbraw/zinc/48/69/25/556486925.db2.gz GVTYOCXAMGZWKG-DNTJNYDQSA-N 0 1 427.262 3.737 50 30 IHEAMN CCOc1ccc([C@@H]2C(C(=O)c3cccc(OCC)c3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000016733790 556632462 /nfs/dbraw/zinc/63/24/62/556632462.db2.gz PDVZHJLKCIPEOB-JOCHJYFZSA-N 0 1 438.524 3.624 50 30 IHEAMN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000016753584 556638414 /nfs/dbraw/zinc/63/84/14/556638414.db2.gz LPWDMNIVWBWKFZ-JOCHJYFZSA-N 0 1 428.444 3.631 50 30 IHEAMN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000019883800 556938012 /nfs/dbraw/zinc/93/80/12/556938012.db2.gz QEIBDGHFJVVMEW-HSZRJFAPSA-N 0 1 434.536 3.721 50 30 IHEAMN CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)c(C)cc2[O-])[C@H]1c1ccncc1 ZINC000020309977 557007141 /nfs/dbraw/zinc/00/71/41/557007141.db2.gz OCPRRIXBDBTTBO-JOCHJYFZSA-N 0 1 437.540 3.714 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000008837775 557124240 /nfs/dbraw/zinc/12/42/40/557124240.db2.gz WKYVIVZQDXXSTG-GOSISDBHSA-N 0 1 437.477 3.647 50 30 IHEAMN COc1cc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O ZINC000018196925 557248705 /nfs/dbraw/zinc/24/87/05/557248705.db2.gz WYBVLXKKFILJJI-HXUWFJFHSA-N 0 1 426.425 3.891 50 30 IHEAMN Clc1cc2c(cc1C=NN=c1nc(N3CCCCC3)[nH]c(N3CCCCC3)n1)OCO2 ZINC000008386413 557269799 /nfs/dbraw/zinc/26/97/99/557269799.db2.gz NRVVHLUUTHUHBV-YDZHTSKRSA-N 0 1 443.939 3.680 50 30 IHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1OC ZINC000102560404 557358927 /nfs/dbraw/zinc/35/89/27/557358927.db2.gz MPIBGFCTDAWURD-HOGKFDNTSA-N 0 1 439.508 3.798 50 30 IHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(O)cc1 ZINC000102558001 557359023 /nfs/dbraw/zinc/35/90/23/557359023.db2.gz PFTNXFDMVTZIQE-ZHHPLPSFSA-N 0 1 443.455 3.785 50 30 IHEAMN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)c1 ZINC000102646167 557363990 /nfs/dbraw/zinc/36/39/90/557363990.db2.gz AQGGKSFLOJZXKI-LEQIOXTRSA-N 0 1 449.503 3.643 50 30 IHEAMN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000102727948 557370218 /nfs/dbraw/zinc/37/02/18/557370218.db2.gz NLTVWWZAQJGFEL-LFVOPCPISA-N 0 1 438.411 3.766 50 30 IHEAMN COc1ccc(Cl)cc1C(=O)C1=C([O-])C(=O)N(c2nnc(C)s2)[C@H]1c1cccnc1 ZINC000102741828 557376427 /nfs/dbraw/zinc/37/64/27/557376427.db2.gz NPTMFFIXRPGRFD-UYTDBDHRSA-N 0 1 442.884 3.530 50 30 IHEAMN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccnc1 ZINC000102741828 557376429 /nfs/dbraw/zinc/37/64/29/557376429.db2.gz NPTMFFIXRPGRFD-UYTDBDHRSA-N 0 1 442.884 3.530 50 30 IHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102771365 557381774 /nfs/dbraw/zinc/38/17/74/557381774.db2.gz XOTNVCWDHJNBHT-SJKYFALESA-N 0 1 431.444 3.931 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102798600 557389435 /nfs/dbraw/zinc/38/94/35/557389435.db2.gz ZMTGUQQHDSLYMQ-NHFXJNLRSA-N 0 1 434.404 3.818 50 30 IHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102875493 557396795 /nfs/dbraw/zinc/39/67/95/557396795.db2.gz MKAXZLCOWTZCBZ-JBCNATCCSA-N 0 1 435.455 3.543 50 30 IHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102863818 557403485 /nfs/dbraw/zinc/40/34/85/557403485.db2.gz FZDXBVXOWDZYBB-JBCNATCCSA-N 0 1 445.431 3.620 50 30 IHEAMN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000102895955 557406366 /nfs/dbraw/zinc/40/63/66/557406366.db2.gz ICHVKHKEWRNKHM-LFVOPCPISA-N 0 1 446.375 3.524 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000017145960 563021399 /nfs/dbraw/zinc/02/13/99/563021399.db2.gz VWIXGHRUCAKUCY-HXUWFJFHSA-N 0 1 428.916 3.797 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000017145960 563021401 /nfs/dbraw/zinc/02/14/01/563021401.db2.gz VWIXGHRUCAKUCY-HXUWFJFHSA-N 0 1 428.916 3.797 50 30 IHEAMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000001450475 568817993 /nfs/dbraw/zinc/81/79/93/568817993.db2.gz SCAYITLLVIBLGE-HXUWFJFHSA-N 0 1 438.411 3.922 50 30 IHEAMN C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1O ZINC000009934444 568819409 /nfs/dbraw/zinc/81/94/09/568819409.db2.gz NSFZBVJQXXHNQI-WJDWOHSUSA-N 0 1 443.322 3.715 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000006135989 568845179 /nfs/dbraw/zinc/84/51/79/568845179.db2.gz GUODENKHNCDNDS-QHCPKHFHSA-N 0 1 443.503 3.935 50 30 IHEAMN C=CCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169679413 568991144 /nfs/dbraw/zinc/99/11/44/568991144.db2.gz VJNQDKWAOBBWBM-GGAORHGYSA-N 0 1 425.960 3.514 50 30 IHEAMN Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000020310069 569359885 /nfs/dbraw/zinc/35/98/85/569359885.db2.gz LIYVIZGLGQHEQA-NRFANRHFSA-N 0 1 426.488 3.678 50 30 IHEAMN O=S(=O)(c1cccs1)N1CCC[C@]2(C1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309845 569392486 /nfs/dbraw/zinc/39/24/86/569392486.db2.gz AKDTULQUXNRHTN-HXUWFJFHSA-N 0 1 431.587 3.545 50 30 biogenic IHEAMN N#Cc1ccc(COC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000003251216 569442918 /nfs/dbraw/zinc/44/29/18/569442918.db2.gz WBININFLUGOJIV-UHFFFAOYSA-N 0 1 428.416 3.994 50 30 IHEAMN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccc(F)cc3)oc21 ZINC000008837490 569478213 /nfs/dbraw/zinc/47/82/13/569478213.db2.gz ACMWODPQKUSPPV-NHFXJNLRSA-N 0 1 438.455 3.564 50 30 IHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008996617 569495738 /nfs/dbraw/zinc/49/57/38/569495738.db2.gz VCFYQZYEMCKKTM-HOGKFDNTSA-N 0 1 436.552 3.976 50 30 IHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1OC ZINC000009046904 569498458 /nfs/dbraw/zinc/49/84/58/569498458.db2.gz TWINHJAGKNECBO-JOCHJYFZSA-N 0 1 430.460 3.877 50 30 IHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1Cl ZINC000009241565 569514726 /nfs/dbraw/zinc/51/47/26/569514726.db2.gz YLIDAHRCBPAUET-SFHVURJKSA-N 0 1 434.945 3.940 50 30 IHEAMN COc1cc(NS(=O)(=O)c2ccc(C#N)cc2)c(OC)cc1NC(=O)c1ccccc1 ZINC000009508283 569542314 /nfs/dbraw/zinc/54/23/14/569542314.db2.gz GTUFIEOYZQKOSG-UHFFFAOYSA-N 0 1 437.477 3.629 50 30 IHEAMN