smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)CN(CC)Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn21 ZINC000055227396 518599772 /nfs/dbraw/zinc/59/97/72/518599772.db2.gz OVCSCWHTWIHBTJ-UHFFFAOYSA-N 1 1 423.605 3.823 50 30 HHEAMO COc1cc(/C=N\N2CC[NH+](Cc3ccc(C)cc3)CC2)cc(Br)c1O ZINC000022148037 522005556 /nfs/dbraw/zinc/00/55/56/522005556.db2.gz KIYXXGUWSNFJGO-XKZIYDEJSA-N 1 1 418.335 3.623 50 30 HHEAMO CN(CCC#N)C(=O)CN1CC[NH+](Cc2ccc(-c3ccccc3Cl)s2)CC1 ZINC000036811555 522668986 /nfs/dbraw/zinc/66/89/86/522668986.db2.gz POFYSBSMRZBEGM-UHFFFAOYSA-N 1 1 416.978 3.558 50 30 HHEAMO O=C(C#Cc1ccccc1)N1CCC[C@@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000055167232 527663215 /nfs/dbraw/zinc/66/32/15/527663215.db2.gz VQSKVOMVSVHBHC-HSZRJFAPSA-N 1 1 407.945 3.505 50 30 HHEAMO C=CCOC[C@@H](O)C[N@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104984821 560859062 /nfs/dbraw/zinc/85/90/62/560859062.db2.gz JRECSVGSSQHFRA-FCHUYYIVSA-N 1 1 414.933 3.899 50 30 HHEAMO C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[N@H+](C)Cc1ccccc1N1CCCCC1 ZINC000082102120 568821667 /nfs/dbraw/zinc/82/16/67/568821667.db2.gz QHCDWAORAVVYMJ-INIZCTEOSA-N 1 1 407.518 3.955 50 30 HHEAMO C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[N@@H+](C)Cc1ccccc1N1CCCCC1 ZINC000082102120 568821669 /nfs/dbraw/zinc/82/16/69/568821669.db2.gz QHCDWAORAVVYMJ-INIZCTEOSA-N 1 1 407.518 3.955 50 30 HHEAMO C=CCC[C@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)CC(C)C ZINC000169680177 569126699 /nfs/dbraw/zinc/12/66/99/569126699.db2.gz QXBWSIXUXTWQJK-CVEARBPZSA-N 1 1 403.592 3.895 50 30 HHEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4C[C@@]5(C)CN(C)C[C@@](C)(C4)C5)[C@H]3C[C@@H]12 ZINC000012657668 569402438 /nfs/dbraw/zinc/40/24/38/569402438.db2.gz PFQRJCHPMNQUKS-KWFIICCUSA-N 1 1 400.607 3.964 50 30 biogenic HHEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4C[C@]5(C)C[N@@H+](C)C[C@](C)(C4)C5)[C@H]3C[C@@H]12 ZINC000012657668 569402445 /nfs/dbraw/zinc/40/24/45/569402445.db2.gz PFQRJCHPMNQUKS-KWFIICCUSA-N 1 1 400.607 3.964 50 30 biogenic HHEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4C[C@]5(C)C[N@H+](C)C[C@](C)(C4)C5)[C@H]3C[C@@H]12 ZINC000012657668 569402446 /nfs/dbraw/zinc/40/24/46/569402446.db2.gz PFQRJCHPMNQUKS-KWFIICCUSA-N 1 1 400.607 3.964 50 30 biogenic HHEAMO Cc1ccsc1C[N@H+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1 ZINC000009256800 571243627 /nfs/dbraw/zinc/24/36/27/571243627.db2.gz ACLBEDYEOLQRBV-QGZVFWFLSA-N 1 1 400.548 3.596 50 30 HHEAMO Cc1ccsc1C[N@@H+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1 ZINC000009256800 571243628 /nfs/dbraw/zinc/24/36/28/571243628.db2.gz ACLBEDYEOLQRBV-QGZVFWFLSA-N 1 1 400.548 3.596 50 30 HHEAMO Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc(C[NH+]2CCCCCC2)cs1 ZINC000040059493 526277316 /nfs/dbraw/zinc/27/73/16/526277316.db2.gz HITGCPMIZNAXIR-UHFFFAOYSA-N 1 1 414.579 3.817 50 30 HHEAMO O=C(CC[NH+]1CCN(CC(=O)Nc2ccccc2F)CC1)Nc1ccccc1F ZINC000020767081 527587795 /nfs/dbraw/zinc/58/77/95/527587795.db2.gz ICUYZBJMNYOIBN-UHFFFAOYSA-N 1 1 402.445 3.849 50 30 HHEAMO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 ZINC000005596002 557664300 /nfs/dbraw/zinc/66/43/00/557664300.db2.gz BHXYMFVSOQTFBC-FQEVSTJZSA-N 1 1 405.429 3.691 50 30 HHEAMO COc1ccc(CC[N@@H+](C)CC(=O)N(C)[C@@H](C#N)c2ccccc2Cl)cc1OC ZINC000005668521 557667684 /nfs/dbraw/zinc/66/76/84/557667684.db2.gz PVXGSHSRWXPZLD-IBGZPJMESA-N 1 1 415.921 3.555 50 30 HHEAMO CCC[N@@H+](C)C[C@H]1CCN([C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000106922520 560894479 /nfs/dbraw/zinc/89/44/79/560894479.db2.gz HOBKPAAZXPEGQH-IAGOWNOFSA-N 1 1 402.608 3.879 50 30 HHEAMO N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CC[NH+](CCc2ccncc2)CC1 ZINC000028405518 568784760 /nfs/dbraw/zinc/78/47/60/568784760.db2.gz ZXFNYICHGIVFHF-UHFFFAOYSA-N 1 1 423.904 3.538 50 30 HHEAMO C=C(Cl)Cn1c2cc3c(cc2cc(C[N@@H+](C)CCc2ccccn2)c1=O)OCO3 ZINC000012247650 568994020 /nfs/dbraw/zinc/99/40/20/568994020.db2.gz QLNVTFHQJUTGBK-UHFFFAOYSA-N 1 1 411.889 3.552 50 30 HHEAMO C#CC[NH+]1CCN(c2ncnc3scc(-c4ccc(Br)cc4)c32)CC1 ZINC000014249110 569002361 /nfs/dbraw/zinc/00/23/61/569002361.db2.gz PHZKEZDZVNOYOC-UHFFFAOYSA-N 1 1 413.344 3.876 50 30 HHEAMO O=C(OCCC#Cc1ccc(C[NH+]2CCOCC2)cc1)[C@H]1C[C@H]1c1ccc(F)cc1 ZINC000089787717 569264370 /nfs/dbraw/zinc/26/43/70/569264370.db2.gz ITRCUOSUOFMJGK-ZEQRLZLVSA-N 1 1 407.485 3.746 50 30 HHEAMO O=C(OCCC#Cc1ccc(C[NH+]2CCOCC2)cc1)[C@@H]1C[C@H]1c1ccc(F)cc1 ZINC000089787715 569264437 /nfs/dbraw/zinc/26/44/37/569264437.db2.gz ITRCUOSUOFMJGK-BJKOFHAPSA-N 1 1 407.485 3.746 50 30 HHEAMO C=CCN(CC=C)Cc1ccc(OC[C@@H](O)C[N@H+](C)C2CCCCC2)c(OC)c1 ZINC000012573567 962295493 /nfs/dbraw/zinc/29/54/93/962295493.db2.gz AZPSJKYVKNPHAY-QFIPXVFZSA-N 1 1 402.579 3.873 50 30 HHEAMO C=CCN(CC=C)Cc1ccc(OC[C@@H](O)C[N@@H+](C)C2CCCCC2)c(OC)c1 ZINC000012573567 962295506 /nfs/dbraw/zinc/29/55/06/962295506.db2.gz AZPSJKYVKNPHAY-QFIPXVFZSA-N 1 1 402.579 3.873 50 30 HHEAMO C=CCN1C(=O)N[C@H](c2cccc(F)c2)C(C(=O)OCC)=C1C[NH+]1CCC(C)CC1 ZINC000035991782 518841674 /nfs/dbraw/zinc/84/16/74/518841674.db2.gz XMHBHKHLSOUXEB-OAQYLSRUSA-N 1 1 415.509 3.627 50 30 HHEAMO COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000005408798 557651868 /nfs/dbraw/zinc/65/18/68/557651868.db2.gz JJRZFCVUYUPTLW-NRFANRHFSA-N 1 1 417.465 3.560 50 30 HHEAMO O=C(C[NH+]1CCCCCC1)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1 ZINC000019891660 558303174 /nfs/dbraw/zinc/30/31/74/558303174.db2.gz FBWVYANTSVZPKY-UHFFFAOYSA-N 1 1 422.576 3.545 50 30 HHEAMO Cc1ccc(C[NH+]2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)cc1 ZINC000023095791 559005051 /nfs/dbraw/zinc/00/50/51/559005051.db2.gz BAQORJCETJQAPH-SFHVURJKSA-N 1 1 422.598 3.809 50 30 HHEAMO N#Cc1ccc(CN2CCC[N@H+](C[C@@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000025303789 568763359 /nfs/dbraw/zinc/76/33/59/568763359.db2.gz SADNTSMIJDIVHI-XMMPIXPASA-N 1 1 415.537 3.659 50 30 HHEAMO N#Cc1ccc(C[N@H+]2CCCN(C[C@@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000025303789 568763361 /nfs/dbraw/zinc/76/33/61/568763361.db2.gz SADNTSMIJDIVHI-XMMPIXPASA-N 1 1 415.537 3.659 50 30 HHEAMO N#Cc1ccc(C[N@@H+]2CCCN(C[C@@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000025303789 568763362 /nfs/dbraw/zinc/76/33/62/568763362.db2.gz SADNTSMIJDIVHI-XMMPIXPASA-N 1 1 415.537 3.659 50 30 HHEAMO N#Cc1ccc(-c2nnc(C[N@H+]3CCC[C@@H](c4nc(C(F)(F)F)c[nH]4)C3)o2)cc1 ZINC000225536916 568772332 /nfs/dbraw/zinc/77/23/32/568772332.db2.gz QSKWXWVONDTGKF-CQSZACIVSA-N 1 1 402.380 3.730 50 30 HHEAMO N#Cc1ccc(-c2nnc(C[N@@H+]3CCC[C@@H](c4nc(C(F)(F)F)c[nH]4)C3)o2)cc1 ZINC000225536916 568772334 /nfs/dbraw/zinc/77/23/34/568772334.db2.gz QSKWXWVONDTGKF-CQSZACIVSA-N 1 1 402.380 3.730 50 30 HHEAMO C=CCN(CC=C)C(=O)[C@H]1CCC[N@@H+](C2CCN(C3Cc4ccccc4C3)CC2)C1 ZINC000012744958 568996335 /nfs/dbraw/zinc/99/63/35/568996335.db2.gz CSQSCMRWJXYBEE-QHCPKHFHSA-N 1 1 407.602 3.531 50 30 HHEAMO C=CCN(CC=C)C(=O)[C@H]1CCC[N@H+](C2CCN(C3Cc4ccccc4C3)CC2)C1 ZINC000012744958 568996337 /nfs/dbraw/zinc/99/63/37/568996337.db2.gz CSQSCMRWJXYBEE-QHCPKHFHSA-N 1 1 407.602 3.531 50 30 HHEAMO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](C)[C@@H](C)Cc2ccc(O)cc2)c1C#N ZINC000079099660 569427315 /nfs/dbraw/zinc/42/73/15/569427315.db2.gz BKTAOBDNXHAXOL-INIZCTEOSA-N 1 1 420.513 3.825 50 30 HHEAMO N#Cc1nc(-c2ccco2)oc1N1CC[NH+](CCCc2nc3ccccc3o2)CC1 ZINC000040155760 571202942 /nfs/dbraw/zinc/20/29/42/571202942.db2.gz SIEAOCKEMFJCDI-UHFFFAOYSA-N 1 1 403.442 3.702 50 30 HHEAMO C=C(C)C[NH+]1CCN(c2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)CC1 ZINC000009530842 571266914 /nfs/dbraw/zinc/26/69/14/571266914.db2.gz QFROFWSAQLJXFM-UHFFFAOYSA-N 1 1 406.555 3.634 50 30 HHEAMO C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH+](Cc3nc4ccccc4s3)CC2)C1=O ZINC000064045290 967034622 /nfs/dbraw/zinc/03/46/22/967034622.db2.gz KHAZBQSURHLONA-QFIPXVFZSA-N 1 1 412.559 3.785 50 30 HHEAMO N#Cc1c(NC(=O)CC[NH+]2CCN(c3ccccc3O)CC2)sc2c1CCCCC2 ZINC000007433830 132324472 /nfs/dbraw/zinc/32/44/72/132324472.db2.gz ZBZGJRTXNFPTHX-UHFFFAOYSA-N 1 1 424.570 3.745 50 30 HHEAMO C=CC[N@H+](C[C@H](O)COc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146666 518776114 /nfs/dbraw/zinc/77/61/14/518776114.db2.gz GWYHXZKNWSHKOV-FPOVZHCZSA-N 1 1 400.906 3.761 50 30 HHEAMO N#Cc1ccccc1Sc1ccccc1C(=O)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000023805947 526750775 /nfs/dbraw/zinc/75/07/75/526750775.db2.gz XCFUXXUDPLOMQV-LJQANCHMSA-N 1 1 407.539 3.646 50 30 HHEAMO COc1cc(/C=N/N2CC[NH+](Cc3ccc(C)cc3)CC2)cc(Br)c1O ZINC000012561360 558428049 /nfs/dbraw/zinc/42/80/49/558428049.db2.gz KIYXXGUWSNFJGO-LPYMAVHISA-N 1 1 418.335 3.623 50 30 HHEAMO CC(C)[C@@](C)(C#N)NC(=O)CN[C@@H](c1ccc(F)c(F)c1)C(C)(C)[NH+]1CCCC1 ZINC000096012772 568685235 /nfs/dbraw/zinc/68/52/35/568685235.db2.gz HRIFSRQVBUIOMG-RBBKRZOGSA-N 1 1 406.521 3.524 50 30 HHEAMO C=CCN1C(=O)N[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C1C[NH+]1CCCCC1 ZINC000096279790 568717681 /nfs/dbraw/zinc/71/76/81/568717681.db2.gz UBQLFSDCXIYTKU-FQEVSTJZSA-N 1 1 417.937 3.895 50 30 HHEAMO C=CCOc1ccccc1C[N@@H+]1CCC[C@@H](CNC(=O)COc2ccccc2OC)C1 ZINC000012571462 568995148 /nfs/dbraw/zinc/99/51/48/568995148.db2.gz UPRZRCFQKRPNHQ-FQEVSTJZSA-N 1 1 424.541 3.667 50 30 HHEAMO Cc1cc[nH+]c(N2CCN(c3c4c(c(C#N)c5nc6ccccc6n53)CCC4)CC2)c1 ZINC000100152368 569012367 /nfs/dbraw/zinc/01/23/67/569012367.db2.gz ZAZIPKLEKUWVTJ-UHFFFAOYSA-N 1 1 408.509 3.878 50 30 HHEAMO N#Cc1c(NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)sc2c1CCCCC2 ZINC000019359573 569420229 /nfs/dbraw/zinc/42/02/29/569420229.db2.gz QKVSAIRVTZPIGD-UHFFFAOYSA-N 1 1 408.571 3.645 50 30 HHEAMO C=CCOc1ccccc1C[N@H+]1CCC[C@H](CNS(=O)(=O)Cc2ccccc2)C1 ZINC000012431449 962279535 /nfs/dbraw/zinc/27/95/35/962279535.db2.gz RZHVARBOUWJWDW-OAQYLSRUSA-N 1 1 414.571 3.583 50 30 HHEAMO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H]([N@@H+](C)Cc1cccc3ccccc31)C2 ZINC000014754281 962569123 /nfs/dbraw/zinc/56/91/23/962569123.db2.gz NXHIKQOXDSTLKF-FQEVSTJZSA-N 1 1 402.542 3.913 50 30 HHEAMO C=CCOc1ccccc1CN1CC[N@@H+](Cc2ccc(OCC)cc2)[C@@H](CCO)C1 ZINC000023374728 519070827 /nfs/dbraw/zinc/07/08/27/519070827.db2.gz XNWYPHCGKYKLBM-QHCPKHFHSA-N 1 1 410.558 3.719 50 30 HHEAMO C=CCOc1ccccc1CN1CC[N@H+](Cc2ccc(OCC)cc2)[C@@H](CCO)C1 ZINC000023374728 519070836 /nfs/dbraw/zinc/07/08/36/519070836.db2.gz XNWYPHCGKYKLBM-QHCPKHFHSA-N 1 1 410.558 3.719 50 30 HHEAMO C=CCOc1ccccc1C[N@H+]1CCN(Cc2ccc(OCC)cc2)[C@@H](CCO)C1 ZINC000023374728 519070842 /nfs/dbraw/zinc/07/08/42/519070842.db2.gz XNWYPHCGKYKLBM-QHCPKHFHSA-N 1 1 410.558 3.719 50 30 HHEAMO C=CCOc1ccccc1C[N@@H+]1CCN(Cc2ccc(OCC)cc2)[C@@H](CCO)C1 ZINC000023374728 519070850 /nfs/dbraw/zinc/07/08/50/519070850.db2.gz XNWYPHCGKYKLBM-QHCPKHFHSA-N 1 1 410.558 3.719 50 30 HHEAMO COc1ccc(C(=[NH2+])NOC(=O)c2ccccc2CCc2ccccc2)cc1OC ZINC000004833778 557604491 /nfs/dbraw/zinc/60/44/91/557604491.db2.gz FSIQSUFGWCRYEW-UHFFFAOYSA-N 1 1 404.466 3.966 50 30 HHEAMO C[C@H]1CCc2c(C#N)c(NC(=O)CN3CC[NH+](Cc4ccccc4)CC3)sc2C1 ZINC000021822232 558952776 /nfs/dbraw/zinc/95/27/76/558952776.db2.gz KTAHIGYBMGLLFY-KRWDZBQOSA-N 1 1 408.571 3.501 50 30 HHEAMO N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C[N@H+](Cc2ccco2)C2CCCC2)CC1 ZINC000095462703 568621778 /nfs/dbraw/zinc/62/17/78/568621778.db2.gz CPYFSPZLDSEAPP-HSZRJFAPSA-N 1 1 424.520 3.572 50 30 HHEAMO N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C[N@@H+](Cc2ccco2)C2CCCC2)CC1 ZINC000095462703 568621779 /nfs/dbraw/zinc/62/17/79/568621779.db2.gz CPYFSPZLDSEAPP-HSZRJFAPSA-N 1 1 424.520 3.572 50 30 HHEAMO C[C@@H]([C@@H](O)c1ccccc1)[N@@H+](C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 ZINC000004082235 568939176 /nfs/dbraw/zinc/93/91/76/568939176.db2.gz KFMMSMOZISSCAW-OAUKRIGWSA-N 1 1 413.558 3.567 50 30 biogenic HHEAMO COc1ccc(Br)cc1C[N@@H+](C)CCC(=O)Nc1ccccc1C#N ZINC000012776177 568954402 /nfs/dbraw/zinc/95/44/02/568954402.db2.gz DGURRNIODGCGKB-UHFFFAOYSA-N 1 1 402.292 3.790 50 30 HHEAMO CCOC(=O)[C@@]1(Cc2ccccc2)CCC[N@@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000011710712 568992117 /nfs/dbraw/zinc/99/21/17/568992117.db2.gz ZJBJVFHBQXWQQW-AREMUKBSSA-N 1 1 405.538 3.809 50 30 HHEAMO C[N@@H+](CCC(=O)Nc1ccc(C#N)cc1)CC(=O)Nc1c(Cl)cccc1Cl ZINC000012911566 569022039 /nfs/dbraw/zinc/02/20/39/569022039.db2.gz CPWGTLXAHZRPJN-UHFFFAOYSA-N 1 1 405.285 3.764 50 30 HHEAMO C[N@H+](CCC(=O)Nc1ccc(C#N)cc1)CC(=O)Nc1c(Cl)cccc1Cl ZINC000012911566 569022038 /nfs/dbraw/zinc/02/20/38/569022038.db2.gz CPWGTLXAHZRPJN-UHFFFAOYSA-N 1 1 405.285 3.764 50 30 HHEAMO C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000089420151 569060165 /nfs/dbraw/zinc/06/01/65/569060165.db2.gz NZJOGVLSZGPPFH-KRWDZBQOSA-N 1 1 424.526 3.682 50 30 HHEAMO C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC000089420151 569060166 /nfs/dbraw/zinc/06/01/66/569060166.db2.gz NZJOGVLSZGPPFH-KRWDZBQOSA-N 1 1 424.526 3.682 50 30 HHEAMO C[C@@H]([C@@H](O)c1ccccc1)[N@@H+](C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 ZINC000012872003 569404308 /nfs/dbraw/zinc/40/43/08/569404308.db2.gz KFMMSMOZISSCAW-OGFAULCSSA-N 1 1 413.558 3.567 50 30 biogenic HHEAMO [NH2+]=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1ccc(Br)cc1 ZINC000009379663 571253619 /nfs/dbraw/zinc/25/36/19/571253619.db2.gz SOWFMWSQLRCPLJ-UHFFFAOYSA-N 1 1 418.074 3.998 50 30 HHEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2C)=NO1 ZINC000036145934 518989096 /nfs/dbraw/zinc/98/90/96/518989096.db2.gz QDOJHBXEYVTYIG-VXKWHMMOSA-N 1 1 412.505 3.693 50 30 HHEAMO N#Cc1ccccc1Sc1ccccc1C(=O)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000023805945 526750517 /nfs/dbraw/zinc/75/05/17/526750517.db2.gz XCFUXXUDPLOMQV-IBGZPJMESA-N 1 1 407.539 3.646 50 30 HHEAMO [NH2+]=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1cccc(Br)c1 ZINC000006974403 557731765 /nfs/dbraw/zinc/73/17/65/557731765.db2.gz HARJLBMGLCFRBK-UHFFFAOYSA-N 1 1 418.074 3.998 50 30 HHEAMO CC[NH+]=C(Nc1ccc(C)c(C)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018163229 558832376 /nfs/dbraw/zinc/83/23/76/558832376.db2.gz MLZLTYKARCXDGQ-IBGZPJMESA-N 1 1 411.527 3.974 50 30 HHEAMO N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CCC[N@@H+](CCc2ccncc2)CC1 ZINC000096346265 568737662 /nfs/dbraw/zinc/73/76/62/568737662.db2.gz SRJMCJQPJNXTFK-VXKWHMMOSA-N 1 1 413.525 3.967 50 30 HHEAMO C=CCN1C(=O)N[C@H](c2cccc(F)c2)C(C(=O)OCC)=C1C[N@H+]1CCCC[C@H]1C ZINC000230025837 568802414 /nfs/dbraw/zinc/80/24/14/568802414.db2.gz PADIHIXFFWQPTL-IIBYNOLFSA-N 1 1 415.509 3.770 50 30 HHEAMO NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000218127992 568926324 /nfs/dbraw/zinc/92/63/24/568926324.db2.gz LQEWMOSYKJXTSO-PKOBYXMFSA-N 1 1 408.571 3.587 50 30 biogenic HHEAMO C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC[NH+]1CCOCC1 ZINC000019808003 569018503 /nfs/dbraw/zinc/01/85/03/569018503.db2.gz RFSBHDIBOIRKHL-UHFFFAOYSA-N 1 1 403.530 3.920 50 30 HHEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCCC1)C1CC1 ZINC000036249840 518994753 /nfs/dbraw/zinc/99/47/53/518994753.db2.gz XAGKWYUFVBSSSI-OAQYLSRUSA-N 1 1 411.546 3.860 50 30 HHEAMO C[C@H](NC(=S)NCCc1ccccc1)[C@@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000022803233 525918015 /nfs/dbraw/zinc/91/80/15/525918015.db2.gz SOIWUPYQCIVMPD-PXNSSMCTSA-N 1 1 402.633 3.543 50 30 aggregator HHEAMO C[C@H](NC(=S)NCCc1ccccc1)[C@@H](c1cccs1)[NH+]1CCN(C)CC1 ZINC000022803233 525918023 /nfs/dbraw/zinc/91/80/23/525918023.db2.gz SOIWUPYQCIVMPD-PXNSSMCTSA-N 1 1 402.633 3.543 50 30 aggregator HHEAMO CC(C)(C)c1ccc(OCC(=O)ONC(=[NH2+])c2cccc(Br)c2)cc1 ZINC000004833682 557604417 /nfs/dbraw/zinc/60/44/17/557604417.db2.gz HBZHYUSOIULRJP-UHFFFAOYSA-N 1 1 405.292 3.989 50 30 HHEAMO Ic1ccc(N[NH+]=Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000005016395 557626160 /nfs/dbraw/zinc/62/61/60/557626160.db2.gz AQPALBPYTIJIAB-CPNJWEJPSA-N 1 1 407.255 3.574 50 30 HHEAMO Cc1ccc(C[NH+]2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)cc1 ZINC000023095790 559004997 /nfs/dbraw/zinc/00/49/97/559004997.db2.gz BAQORJCETJQAPH-GOSISDBHSA-N 1 1 422.598 3.809 50 30 HHEAMO CC[N@@H+](CCC(=O)Nc1sccc1C#N)CC(=O)Nc1cc(Cl)ccc1C ZINC000023218077 559061648 /nfs/dbraw/zinc/06/16/48/559061648.db2.gz PBVGICCQWFJHHP-UHFFFAOYSA-N 1 1 404.923 3.871 50 30 HHEAMO COc1cc2c(cc1OC)C(N[NH+]=C1NC(C)(C)Cc3ccccc31)=NC(C)(C)C2 ZINC000005101865 559246582 /nfs/dbraw/zinc/24/65/82/559246582.db2.gz SJOANUXRSJOCJF-UHFFFAOYSA-N 1 1 406.530 3.661 50 30 HHEAMO COC(=O)c1ccc(-c2nc(C[N@@H+]3CCCN(c4ccccc4C#N)CC3)co2)cc1 ZINC000096007693 568683267 /nfs/dbraw/zinc/68/32/67/568683267.db2.gz UCRCAZMKJICQMG-UHFFFAOYSA-N 1 1 416.481 3.712 50 30 HHEAMO COC(=O)c1ccc(-c2nc(C[N@H+]3CCCN(c4ccccc4C#N)CC3)co2)cc1 ZINC000096007693 568683268 /nfs/dbraw/zinc/68/32/68/568683268.db2.gz UCRCAZMKJICQMG-UHFFFAOYSA-N 1 1 416.481 3.712 50 30 HHEAMO N#Cc1ccc(CN2CCC[N@H+](C[C@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000025303792 568763397 /nfs/dbraw/zinc/76/33/97/568763397.db2.gz SADNTSMIJDIVHI-DEOSSOPVSA-N 1 1 415.537 3.659 50 30 HHEAMO N#Cc1ccc(C[N@H+]2CCCN(C[C@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000025303792 568763398 /nfs/dbraw/zinc/76/33/98/568763398.db2.gz SADNTSMIJDIVHI-DEOSSOPVSA-N 1 1 415.537 3.659 50 30 HHEAMO N#Cc1ccc(C[N@@H+]2CCCN(C[C@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000025303792 568763399 /nfs/dbraw/zinc/76/33/99/568763399.db2.gz SADNTSMIJDIVHI-DEOSSOPVSA-N 1 1 415.537 3.659 50 30 HHEAMO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2cccs2)c1C#N ZINC000008346208 568994909 /nfs/dbraw/zinc/99/49/09/568994909.db2.gz KVXPNVMTKBSVNW-PKOBYXMFSA-N 1 1 412.559 3.993 50 30 HHEAMO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2cccs2)c1C#N ZINC000008346208 568994911 /nfs/dbraw/zinc/99/49/11/568994911.db2.gz KVXPNVMTKBSVNW-PKOBYXMFSA-N 1 1 412.559 3.993 50 30 HHEAMO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)CCCc1cc(-c2ccc(F)cc2)n(C)n1 ZINC000040155672 571202729 /nfs/dbraw/zinc/20/27/29/571202729.db2.gz TXSPSZDOBZUMOF-KRWDZBQOSA-N 1 1 419.504 3.989 50 30 HHEAMO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H]([N@@H+](C)Cc1cccc3ccccc31)C2 ZINC000014754280 962569550 /nfs/dbraw/zinc/56/95/50/962569550.db2.gz NXHIKQOXDSTLKF-HXUWFJFHSA-N 1 1 402.542 3.913 50 30 HHEAMO C=CC[N@H+](C[C@H](O)COc1ccccc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146667 518776682 /nfs/dbraw/zinc/77/66/82/518776682.db2.gz GWYHXZKNWSHKOV-PZJWPPBQSA-N 1 1 400.906 3.761 50 30 HHEAMO CC(C)c1cc(C(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)nn1C(C)(C)C ZINC000045014123 519831387 /nfs/dbraw/zinc/83/13/87/519831387.db2.gz FRUSJAVKSOFESY-UHFFFAOYSA-N 1 1 407.562 3.981 50 30 HHEAMO CC(C)c1cc(C(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)nn1C(C)(C)C ZINC000045014123 519831388 /nfs/dbraw/zinc/83/13/88/519831388.db2.gz FRUSJAVKSOFESY-UHFFFAOYSA-N 1 1 407.562 3.981 50 30 HHEAMO N#Cc1cc([N+](=O)[O-])cnc1N1CC[NH+](Cc2ccc(-c3ccccc3)s2)CC1 ZINC000032829725 526577376 /nfs/dbraw/zinc/57/73/76/526577376.db2.gz RDHSJIQLFFHXGD-UHFFFAOYSA-N 1 1 405.483 3.912 50 30 HHEAMO N#Cc1ccc(C[N@H+]2CCCN(C(=O)COc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000045014012 526611373 /nfs/dbraw/zinc/61/13/73/526611373.db2.gz QGQUHPKHNRBMFI-UHFFFAOYSA-N 1 1 417.431 3.690 50 30 HHEAMO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)COc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000045014012 526611377 /nfs/dbraw/zinc/61/13/77/526611377.db2.gz QGQUHPKHNRBMFI-UHFFFAOYSA-N 1 1 417.431 3.690 50 30 HHEAMO CC(C)c1ccccc1OC[C@@H](O)C[N@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000022931250 558359407 /nfs/dbraw/zinc/35/94/07/558359407.db2.gz IZRJKPZQSXFSKK-QHCPKHFHSA-N 1 1 407.558 3.629 50 30 HHEAMO CC(C)c1ccccc1OC[C@@H](O)CN1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000022931250 558359408 /nfs/dbraw/zinc/35/94/08/558359408.db2.gz IZRJKPZQSXFSKK-QHCPKHFHSA-N 1 1 407.558 3.629 50 30 HHEAMO CC(C)c1ccccc1OC[C@@H](O)CN1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC000022931250 558359411 /nfs/dbraw/zinc/35/94/11/558359411.db2.gz IZRJKPZQSXFSKK-QHCPKHFHSA-N 1 1 407.558 3.629 50 30 HHEAMO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+](C)[C@@H](C)c2ccc(F)cc2)c1C#N ZINC000014236244 559160927 /nfs/dbraw/zinc/16/09/27/559160927.db2.gz BUJQFBGKUBHXHP-PXNSSMCTSA-N 1 1 412.509 3.926 50 30 HHEAMO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+](C)[C@@H](C)c2ccc(F)cc2)c1C#N ZINC000014236244 559160928 /nfs/dbraw/zinc/16/09/28/559160928.db2.gz BUJQFBGKUBHXHP-PXNSSMCTSA-N 1 1 412.509 3.926 50 30 HHEAMO COc1ccc(-c2c(C#N)c(N)nc3c2C[N@@H+](Cc2ccccc2)CC3)cc1OC ZINC000018222899 560785075 /nfs/dbraw/zinc/78/50/75/560785075.db2.gz CFVALQMSYCKGOO-UHFFFAOYSA-N 1 1 400.482 3.778 50 30 HHEAMO C=CCNc1c2ccccc2nnc1C(=O)N1CC[C@H](C)[N@H+](Cc2ccccc2)CC1 ZINC000096012435 568684835 /nfs/dbraw/zinc/68/48/35/568684835.db2.gz YWWYPEMAZDRNJR-IBGZPJMESA-N 1 1 415.541 3.964 50 30 HHEAMO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@@H]2c2cccs2)c1C#N ZINC000012693197 568915714 /nfs/dbraw/zinc/91/57/14/568915714.db2.gz KVXPNVMTKBSVNW-IEBWSBKVSA-N 1 1 412.559 3.993 50 30 HHEAMO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@@H]2c2cccs2)c1C#N ZINC000012693197 568915716 /nfs/dbraw/zinc/91/57/16/568915716.db2.gz KVXPNVMTKBSVNW-IEBWSBKVSA-N 1 1 412.559 3.993 50 30 HHEAMO C[C@H](c1nc2ccccc2s1)N1CC[NH+](CCC(=O)Nc2cccc(C#N)c2)CC1 ZINC000026262999 569030769 /nfs/dbraw/zinc/03/07/69/569030769.db2.gz VDAHAIOAZVGAEM-QGZVFWFLSA-N 1 1 419.554 3.875 50 30 HHEAMO CC[NH+]1CCN(c2oc(-c3ccc(COc4ccc(OC)cc4)o3)nc2C#N)CC1 ZINC000008673380 571100745 /nfs/dbraw/zinc/10/07/45/571100745.db2.gz DTWLMJBRHJVSEY-UHFFFAOYSA-N 1 1 408.458 3.536 50 30 HHEAMO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)CCCc1cc(-c2ccc(F)cc2)n(C)n1 ZINC000040155673 571202600 /nfs/dbraw/zinc/20/26/00/571202600.db2.gz TXSPSZDOBZUMOF-QGZVFWFLSA-N 1 1 419.504 3.989 50 30 HHEAMO COc1ccccc1CCN1CCC[C@@H](C[N@H+](C)Cc2ccc(C#CCCO)cc2)C1 ZINC000014964835 962614670 /nfs/dbraw/zinc/61/46/70/962614670.db2.gz AUFJYPOUMIDWPF-VWLOTQADSA-N 1 1 420.597 3.816 50 30 HHEAMO COc1ccccc1CCN1CCC[C@@H](C[N@@H+](C)Cc2ccc(C#CCCO)cc2)C1 ZINC000014964835 962614678 /nfs/dbraw/zinc/61/46/78/962614678.db2.gz AUFJYPOUMIDWPF-VWLOTQADSA-N 1 1 420.597 3.816 50 30 HHEAMO COc1ccccc1CC[N@@H+]1CCC[C@@H](CN(C)Cc2ccc(C#CCCO)cc2)C1 ZINC000014964835 962614681 /nfs/dbraw/zinc/61/46/81/962614681.db2.gz AUFJYPOUMIDWPF-VWLOTQADSA-N 1 1 420.597 3.816 50 30 HHEAMO COc1ccccc1CC[N@H+]1CCC[C@@H](CN(C)Cc2ccc(C#CCCO)cc2)C1 ZINC000014964835 962614686 /nfs/dbraw/zinc/61/46/86/962614686.db2.gz AUFJYPOUMIDWPF-VWLOTQADSA-N 1 1 420.597 3.816 50 30 HHEAMO C#Cc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1 ZINC000011772041 518358489 /nfs/dbraw/zinc/35/84/89/518358489.db2.gz QYPKLFTYHQIYLA-OAQYLSRUSA-N 1 1 420.553 3.994 50 30 HHEAMO C=CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)CC(C)C ZINC000036149189 518993264 /nfs/dbraw/zinc/99/32/64/518993264.db2.gz WGDCRAANSJOHNX-OAQYLSRUSA-N 1 1 413.562 3.963 50 30 HHEAMO C=CCOc1cccc(C(=O)N2CCC[C@@H]([NH+]3CCN(c4ccccc4F)CC3)C2)c1 ZINC000055384217 519051781 /nfs/dbraw/zinc/05/17/81/519051781.db2.gz WHUOJVYBXJMAMC-OAQYLSRUSA-N 1 1 423.532 3.817 50 30 HHEAMO C[NH+]=C(Nc1ccc(OC)cc1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000102437137 523672673 /nfs/dbraw/zinc/67/26/73/523672673.db2.gz NNFIMWGPRBNWFI-MRXNPFEDSA-N 1 1 403.891 3.621 50 30 HHEAMO COc1ccc(C(=[NH2+])NOC(=O)c2c(C)onc2-c2ccccc2Cl)cc1OC ZINC000004810715 557600405 /nfs/dbraw/zinc/60/04/05/557600405.db2.gz USHNXZAJLJZIKS-UHFFFAOYSA-N 1 1 415.833 3.798 50 30 HHEAMO COc1ccc(C(=[NH2+])NOC(=O)c2cc(Br)ccc2Cl)cc1OC ZINC000005059851 557632326 /nfs/dbraw/zinc/63/23/26/557632326.db2.gz JVPKSICUAYDIJY-UHFFFAOYSA-N 1 1 413.655 3.597 50 30 HHEAMO C[NH+]=C(Nc1ccc(OC)cc1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000006691758 557715318 /nfs/dbraw/zinc/71/53/18/557715318.db2.gz NNFIMWGPRBNWFI-INIZCTEOSA-N 1 1 403.891 3.621 50 30 HHEAMO C=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000020347339 568599667 /nfs/dbraw/zinc/59/96/67/568599667.db2.gz SAMUCOGWEOWWGS-OAQYLSRUSA-N 1 1 400.950 3.939 50 30 HHEAMO N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C[N@H+](Cc2ccco2)C2CCCC2)CC1 ZINC000095462702 568621679 /nfs/dbraw/zinc/62/16/79/568621679.db2.gz CPYFSPZLDSEAPP-QHCPKHFHSA-N 1 1 424.520 3.572 50 30 HHEAMO N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C[N@@H+](Cc2ccco2)C2CCCC2)CC1 ZINC000095462702 568621682 /nfs/dbraw/zinc/62/16/82/568621682.db2.gz CPYFSPZLDSEAPP-QHCPKHFHSA-N 1 1 424.520 3.572 50 30 HHEAMO CCC[N@H+]1CC=C2C(N)=C(C(F)(F)F)C(C#N)(C#N)[C@H](c3ccccc3C#N)[C@H]2C1 ZINC000230222829 568855977 /nfs/dbraw/zinc/85/59/77/568855977.db2.gz UWBIQIDZAVDLNN-ZWKOTPCHSA-N 1 1 411.431 3.732 50 30 HHEAMO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2cccs2)c1C#N ZINC000239338634 569233001 /nfs/dbraw/zinc/23/30/01/569233001.db2.gz KVXPNVMTKBSVNW-MJGOQNOKSA-N 1 1 412.559 3.993 50 30 HHEAMO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@H]2c2cccs2)c1C#N ZINC000239338634 569233003 /nfs/dbraw/zinc/23/30/03/569233003.db2.gz KVXPNVMTKBSVNW-MJGOQNOKSA-N 1 1 412.559 3.993 50 30 HHEAMO O=C(OCCC#Cc1ccc(C[NH+]2CCOCC2)cc1)[C@@H]1C[C@@H]1c1ccc(F)cc1 ZINC000089787710 569264461 /nfs/dbraw/zinc/26/44/61/569264461.db2.gz ITRCUOSUOFMJGK-DNQXCXABSA-N 1 1 407.485 3.746 50 30 HHEAMO C#C[C@@](C)(CC)OC[C@@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022918233 518351684 /nfs/dbraw/zinc/35/16/84/518351684.db2.gz HVLNVTKRPZUDGQ-AHWVRZQESA-N 1 1 406.570 3.573 50 30 HHEAMO C=CCOC[C@@H](O)C[N@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146818 518989616 /nfs/dbraw/zinc/98/96/16/518989616.db2.gz IKIQBRWKZMGAPU-VXKWHMMOSA-N 1 1 416.468 3.524 50 30 HHEAMO C=CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146606 518993013 /nfs/dbraw/zinc/99/30/13/518993013.db2.gz YEIYKKMGEAXLGM-YADHBBJMSA-N 1 1 416.468 3.524 50 30 HHEAMO CCC[N@@H+]1CCc2c(sc3ncn4nc(CO/N=C/c5ccccc5)nc4c23)C1 ZINC000020548438 519863967 /nfs/dbraw/zinc/86/39/67/519863967.db2.gz PTSLNBGGHYEWID-FOKLQQMPSA-N 1 1 406.515 3.658 50 30 HHEAMO CCC[N@H+]1CCc2c(sc3ncn4nc(CO/N=C/c5ccccc5)nc4c23)C1 ZINC000020548438 519863969 /nfs/dbraw/zinc/86/39/69/519863969.db2.gz PTSLNBGGHYEWID-FOKLQQMPSA-N 1 1 406.515 3.658 50 30 HHEAMO COc1ccc(CC[N@@H+]2CCC[C@@H](CN(C)Cc3ccc(C#CCCO)cc3)C2)cc1 ZINC000055211614 523949863 /nfs/dbraw/zinc/94/98/63/523949863.db2.gz WXGGJWDSPPORQJ-SANMLTNESA-N 1 1 420.597 3.816 50 30 HHEAMO COc1ccc(CC[N@H+]2CCC[C@@H](CN(C)Cc3ccc(C#CCCO)cc3)C2)cc1 ZINC000055211614 523949870 /nfs/dbraw/zinc/94/98/70/523949870.db2.gz WXGGJWDSPPORQJ-SANMLTNESA-N 1 1 420.597 3.816 50 30 HHEAMO C#Cc1cccc(NC(=O)c2nnn(-c3cccc4c3CC[N@@H+](CC3CC3)C4)c2C)c1 ZINC000071890403 557314932 /nfs/dbraw/zinc/31/49/32/557314932.db2.gz KDOSNJQJQVEDGW-UHFFFAOYSA-N 1 1 411.509 3.577 50 30 HHEAMO Cc1c2cc(C#N)ccc2sc1S(=O)(=O)NCCCn1cc[nH+]c1C(C)C ZINC000670447998 568921175 /nfs/dbraw/zinc/92/11/75/568921175.db2.gz IYLTZFFUCASOGL-UHFFFAOYSA-N 1 1 402.545 3.770 50 30 HHEAMO C=CCn1c(SCc2ccccc2C(=O)N2CC[NH+](CC)CC2)nnc1C(C)C ZINC000096290709 568937893 /nfs/dbraw/zinc/93/78/93/568937893.db2.gz FZJPVOMEGMAZMK-UHFFFAOYSA-N 1 1 413.591 3.658 50 30 HHEAMO C=CCN(CC=C)C(=O)[C@@H]1CCC[N@@H+](C2CCN(C3Cc4ccccc4C3)CC2)C1 ZINC000012744956 568996249 /nfs/dbraw/zinc/99/62/49/568996249.db2.gz CSQSCMRWJXYBEE-HSZRJFAPSA-N 1 1 407.602 3.531 50 30 HHEAMO C=CCN(CC=C)C(=O)[C@@H]1CCC[N@H+](C2CCN(C3Cc4ccccc4C3)CC2)C1 ZINC000012744956 568996250 /nfs/dbraw/zinc/99/62/50/568996250.db2.gz CSQSCMRWJXYBEE-HSZRJFAPSA-N 1 1 407.602 3.531 50 30 HHEAMO O=C(NC[C@H]1CCC[N@H+](Cc2ccc(C#CCCO)cc2)C1)c1cc2ccccc2[nH]1 ZINC000014975297 569003938 /nfs/dbraw/zinc/00/39/38/569003938.db2.gz NESNVLUQEHBWEZ-JOCHJYFZSA-N 1 1 415.537 3.544 50 30 HHEAMO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1ccccc1Cl)[NH+](C)C ZINC000012938387 569028015 /nfs/dbraw/zinc/02/80/15/569028015.db2.gz FUDSSPAICQFQBB-KXBFYZLASA-N 1 1 423.904 3.778 50 30 HHEAMO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+](C)[C@H](C)c2ccc(F)cc2)c1C#N ZINC000239672639 569235828 /nfs/dbraw/zinc/23/58/28/569235828.db2.gz BUJQFBGKUBHXHP-YLJYHZDGSA-N 1 1 412.509 3.926 50 30 HHEAMO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+](C)[C@H](C)c2ccc(F)cc2)c1C#N ZINC000239672639 569235829 /nfs/dbraw/zinc/23/58/29/569235829.db2.gz BUJQFBGKUBHXHP-YLJYHZDGSA-N 1 1 412.509 3.926 50 30 HHEAMO N#Cc1c2nc3ccccc3n2c(NCCC[NH+]2CCOCC2)cc1C(F)(F)F ZINC000027571201 569374344 /nfs/dbraw/zinc/37/43/44/569374344.db2.gz PBFCHJBCZCPOAV-UHFFFAOYSA-N 1 1 403.408 3.512 50 30 HHEAMO C#C[C@](C)(CC)OC[C@@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022918238 518357364 /nfs/dbraw/zinc/35/73/64/518357364.db2.gz HVLNVTKRPZUDGQ-AZGAKELHSA-N 1 1 406.570 3.573 50 30 HHEAMO CC1(C)Cc2c(C#N)c(Nc3ccccc3)nc(NCCC[NH+]3CCOCC3)c2CO1 ZINC000020590909 520574546 /nfs/dbraw/zinc/57/45/46/520574546.db2.gz ILJUBEOSKLMDHH-UHFFFAOYSA-N 1 1 421.545 3.682 50 30 HHEAMO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+](C)[C@H](C)c2ccc(F)cc2)c1C#N ZINC000014236240 559160894 /nfs/dbraw/zinc/16/08/94/559160894.db2.gz BUJQFBGKUBHXHP-XLIONFOSSA-N 1 1 412.509 3.926 50 30 HHEAMO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+](C)[C@H](C)c2ccc(F)cc2)c1C#N ZINC000014236240 559160896 /nfs/dbraw/zinc/16/08/96/559160896.db2.gz BUJQFBGKUBHXHP-XLIONFOSSA-N 1 1 412.509 3.926 50 30 HHEAMO C=CCOC[C@H](O)C[N@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104984819 560859105 /nfs/dbraw/zinc/85/91/05/560859105.db2.gz JRECSVGSSQHFRA-FGZHOGPDSA-N 1 1 414.933 3.899 50 30 HHEAMO C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CC[NH+](Cc4ccccc4)CC3)sc2C1 ZINC000021822231 568754578 /nfs/dbraw/zinc/75/45/78/568754578.db2.gz KTAHIGYBMGLLFY-QGZVFWFLSA-N 1 1 408.571 3.501 50 30 HHEAMO CO/[NH+]=C/c1ccc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1 ZINC000004049819 568880395 /nfs/dbraw/zinc/88/03/95/568880395.db2.gz DMLZZDIIBORVEP-HYARGMPZSA-N 1 1 416.865 3.581 50 30 HHEAMO CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C)CC1 ZINC000002415327 569397309 /nfs/dbraw/zinc/39/73/09/569397309.db2.gz JBYSBBJUTXQRLJ-SFHVURJKSA-N 1 1 409.534 3.502 50 30 HHEAMO CC1(C)CC(=O)C=C(C(=O)N2CC[C@]3(C2)CCC[N@@H+](CCCc2ccccc2)C3)O1 ZINC000012464205 962284417 /nfs/dbraw/zinc/28/44/17/962284417.db2.gz LZDSXQAVACNRNK-RUZDIDTESA-N 1 1 410.558 3.586 50 30 HHEAMO C[C@@H](NC(=S)NCCc1ccccc1)[C@@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000022803240 526235668 /nfs/dbraw/zinc/23/56/68/526235668.db2.gz SOIWUPYQCIVMPD-XLIONFOSSA-N 1 1 402.633 3.543 50 30 HHEAMO C[C@@H](NC(=S)NCCc1ccccc1)[C@@H](c1cccs1)[NH+]1CCN(C)CC1 ZINC000022803240 526235675 /nfs/dbraw/zinc/23/56/75/526235675.db2.gz SOIWUPYQCIVMPD-XLIONFOSSA-N 1 1 402.633 3.543 50 30 HHEAMO CCOc1ccc(C(=O)ONC(=[NH2+])c2ccc(Br)cc2)cc1OCC ZINC000005013692 557625594 /nfs/dbraw/zinc/62/55/94/557625594.db2.gz NKUDJXORPCRZJK-UHFFFAOYSA-N 1 1 407.264 3.724 50 30 HHEAMO [NH2+]=C(NOC(=O)c1ccc2ccccc2c1)c1ccc(I)cc1 ZINC000016425762 559077229 /nfs/dbraw/zinc/07/72/29/559077229.db2.gz JJNGRBZPWQVNPY-UHFFFAOYSA-N 1 1 416.218 3.922 50 30 HHEAMO C=CCN1C(=O)N[C@H](c2ccccc2Cl)C(C(=O)OCC)=C1C[NH+]1CCCCC1 ZINC000096279789 568717827 /nfs/dbraw/zinc/71/78/27/568717827.db2.gz UBQLFSDCXIYTKU-HXUWFJFHSA-N 1 1 417.937 3.895 50 30 HHEAMO N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1CCC[N@@H+](CCc2ccncc2)CC1 ZINC000096346270 568737707 /nfs/dbraw/zinc/73/77/07/568737707.db2.gz SRJMCJQPJNXTFK-FCHUYYIVSA-N 1 1 413.525 3.967 50 30 HHEAMO C[N@H+](CCC(=O)Nc1ccccc1C#N)CC(=O)Nc1c(Cl)cccc1Cl ZINC000012785241 568959758 /nfs/dbraw/zinc/95/97/58/568959758.db2.gz JWWQCWNPRHKKCY-UHFFFAOYSA-N 1 1 405.285 3.764 50 30 HHEAMO C[N@@H+](CCC(=O)Nc1ccccc1C#N)CC(=O)Nc1c(Cl)cccc1Cl ZINC000012785241 568959760 /nfs/dbraw/zinc/95/97/60/568959760.db2.gz JWWQCWNPRHKKCY-UHFFFAOYSA-N 1 1 405.285 3.764 50 30 HHEAMO C=CCN(CC=C)Cc1ccc(OC)c(OC[C@@H](O)C[N@H+](C)Cc2ccccc2)c1 ZINC000012302586 568994350 /nfs/dbraw/zinc/99/43/50/568994350.db2.gz HLXVLYHLDJSRDJ-QHCPKHFHSA-N 1 1 410.558 3.741 50 30 HHEAMO C=CCN(CC=C)Cc1ccc(OC)c(OC[C@@H](O)C[N@@H+](C)Cc2ccccc2)c1 ZINC000012302586 568994351 /nfs/dbraw/zinc/99/43/51/568994351.db2.gz HLXVLYHLDJSRDJ-QHCPKHFHSA-N 1 1 410.558 3.741 50 30 HHEAMO C=CC[N@H+](C[C@@H](O)COc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000169679537 569126884 /nfs/dbraw/zinc/12/68/84/569126884.db2.gz GWYHXZKNWSHKOV-CTNGQTDRSA-N 1 1 400.906 3.761 50 30 HHEAMO CC1(C)CC(=O)C=C(C(=O)N2CC[C@@]3(C2)CCC[N@@H+](CCCc2ccccc2)C3)O1 ZINC000012464208 962284285 /nfs/dbraw/zinc/28/42/85/962284285.db2.gz LZDSXQAVACNRNK-VWLOTQADSA-N 1 1 410.558 3.586 50 30 HHEAMO C=CC[N@H+](Cc1cccc(-c2nc([C@@H]3CCCO3)cc(=O)[nH]2)c1)Cc1ccccn1 ZINC000023192326 518783324 /nfs/dbraw/zinc/78/33/24/518783324.db2.gz ASDCKZWRYAGFPX-QFIPXVFZSA-N 1 1 402.498 3.872 50 30 HHEAMO C=CC[N@@H+](Cc1cccc(-c2nc([C@@H]3CCCO3)cc(=O)[nH]2)c1)Cc1ccccn1 ZINC000023192326 518783337 /nfs/dbraw/zinc/78/33/37/518783337.db2.gz ASDCKZWRYAGFPX-QFIPXVFZSA-N 1 1 402.498 3.872 50 30 HHEAMO [NH2+]=C(NOC(=O)c1cccnc1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 ZINC000005589201 557663620 /nfs/dbraw/zinc/66/36/20/557663620.db2.gz MLFIDJMAVFJCCL-UHFFFAOYSA-N 1 1 402.332 3.765 50 30 HHEAMO Cc1cc(OCC(=O)ONC(=[NH2+])c2ccc(Br)cc2)cc(C)c1Cl ZINC000004937891 559211271 /nfs/dbraw/zinc/21/12/71/559211271.db2.gz CBDIVTPQSIHVSY-UHFFFAOYSA-N 1 1 411.683 3.962 50 30 HHEAMO COc1cc(C)c(C[N@@H+](C)CCC(=O)Nc2sc3c(c2C#N)CCC3)cc1OC ZINC000024804606 568465368 /nfs/dbraw/zinc/46/53/68/568465368.db2.gz PBGYQDJUIPYYPX-UHFFFAOYSA-N 1 1 413.543 3.895 50 30 HHEAMO C=CCN(CC=C)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCCCCCC2)c1 ZINC000015074818 568749250 /nfs/dbraw/zinc/74/92/50/568749250.db2.gz RWSVMEBVJSUWPB-JOCHJYFZSA-N 1 1 402.579 3.875 50 30 HHEAMO CCOC(=O)[C@]1(Cc2ccccc2)CCC[N@@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000011710707 568992142 /nfs/dbraw/zinc/99/21/42/568992142.db2.gz ZJBJVFHBQXWQQW-SANMLTNESA-N 1 1 405.538 3.809 50 30 HHEAMO COc1ccc(-c2nc(NCc3ccc(C[NH+]4CCCC4)cc3)[nH]c(=O)c2C#N)cc1 ZINC000040130015 571182144 /nfs/dbraw/zinc/18/21/44/571182144.db2.gz AMBAWPVBMWROMX-UHFFFAOYSA-N 1 1 415.497 3.937 50 30 HHEAMO C#C[C@](C)(CC)OC[C@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022918246 518356702 /nfs/dbraw/zinc/35/67/02/518356702.db2.gz HVLNVTKRPZUDGQ-AOYPEHQESA-N 1 1 406.570 3.573 50 30 HHEAMO COc1ccc(-c2noc(CCCC(=O)ONC(=[NH2+])c3ccc(Cl)cc3)n2)cc1 ZINC000041156125 523285080 /nfs/dbraw/zinc/28/50/80/523285080.db2.gz UANGXGOJBHLDIP-UHFFFAOYSA-N 1 1 414.849 3.585 50 30 HHEAMO [NH2+]=C(Cc1cccs1)NOC(=O)COc1ccc(Br)cc1Cl ZINC000004755458 557593577 /nfs/dbraw/zinc/59/35/77/557593577.db2.gz CXOYNJBPBLETAR-UHFFFAOYSA-N 1 1 403.685 3.601 50 30 HHEAMO C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CC[NH+](Cc2csc3ccccc23)CC1 ZINC000022912848 557857676 /nfs/dbraw/zinc/85/76/76/557857676.db2.gz IBYYCHZFNVQXSD-QGZVFWFLSA-N 1 1 404.539 3.918 50 30 HHEAMO COc1ccc(Br)cc1/C=N\N1CC[NH+](Cc2ccc(C)cc2)CC1 ZINC000019773315 558280618 /nfs/dbraw/zinc/28/06/18/558280618.db2.gz RKZJFUXKNHEQMN-HMAPJEAMSA-N 1 1 402.336 3.918 50 30 HHEAMO COc1ccc(C(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)cc1OC(F)F ZINC000048146655 568432207 /nfs/dbraw/zinc/43/22/07/568432207.db2.gz FZQVRCRODQDMNH-UHFFFAOYSA-N 1 1 415.440 3.516 50 30 HHEAMO COc1ccc(C(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)cc1OC(F)F ZINC000048146655 568432208 /nfs/dbraw/zinc/43/22/08/568432208.db2.gz FZQVRCRODQDMNH-UHFFFAOYSA-N 1 1 415.440 3.516 50 30 HHEAMO C=CCOc1ccc(C[N@H+](C)Cc2cc(=O)n3cc(Br)ccc3n2)cc1 ZINC000008037335 568488195 /nfs/dbraw/zinc/48/81/95/568488195.db2.gz XMCCOFZPLLTRDR-UHFFFAOYSA-N 1 1 414.303 3.654 50 30 HHEAMO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(COc4ccc(C#N)cc4)o2)N3)C1 ZINC000002738063 568804675 /nfs/dbraw/zinc/80/46/75/568804675.db2.gz FQPVAPBKPHSREH-HXUWFJFHSA-N 1 1 420.494 3.634 50 30 HHEAMO C[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(COc4ccc(C#N)cc4)o2)N3)C1 ZINC000002738063 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XJORAEFJNCZJOX-FCHUYYIVSA-N 1 1 414.933 3.899 50 30 HHEAMO C[C@H](C(=O)Nc1ccccc1C#N)[N@H+](C)CCOc1ccc(Br)cc1 ZINC000007268011 569388710 /nfs/dbraw/zinc/38/87/10/569388710.db2.gz VBHGUAXJUZALBU-CQSZACIVSA-N 1 1 402.292 3.659 50 30 HHEAMO C[C@H](C(=O)Nc1ccccc1C#N)[N@@H+](C)CCOc1ccc(Br)cc1 ZINC000007268011 569388711 /nfs/dbraw/zinc/38/87/11/569388711.db2.gz VBHGUAXJUZALBU-CQSZACIVSA-N 1 1 402.292 3.659 50 30 HHEAMO Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[N@@H+](Cc2ccc(C)cc2)CC1 ZINC000040039600 571141915 /nfs/dbraw/zinc/14/19/15/571141915.db2.gz ZMXYTQUAHHWIRZ-UHFFFAOYSA-N 1 1 402.498 3.907 50 30 HHEAMO C=CCC1(CC=C)CCC[N@H+]1Cc1ccccc1OC[C@@H](O)CN1CCSCC1 ZINC000015074567 962649968 /nfs/dbraw/zinc/64/99/68/962649968.db2.gz DEHBWJJECYFUNW-QFIPXVFZSA-N 1 1 416.631 3.962 50 30 HHEAMO C=CCC1(CC=C)CCC[N@@H+]1Cc1ccccc1OC[C@@H](O)CN1CCSCC1 ZINC000015074567 962649975 /nfs/dbraw/zinc/64/99/75/962649975.db2.gz DEHBWJJECYFUNW-QFIPXVFZSA-N 1 1 416.631 3.962 50 30 HHEAMO C#C[C@@](C)(CC)OC[C@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022918241 518351894 /nfs/dbraw/zinc/35/18/94/518351894.db2.gz HVLNVTKRPZUDGQ-RSXGOPAZSA-N 1 1 406.570 3.573 50 30 HHEAMO C=CCC[C@@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)CC(C)C ZINC000036208002 518719272 /nfs/dbraw/zinc/71/92/72/518719272.db2.gz QXBWSIXUXTWQJK-HZPDHXFCSA-N 1 1 403.592 3.895 50 30 HHEAMO O=C(C#Cc1ccccc1)N1CCC[C@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000055167228 527663741 /nfs/dbraw/zinc/66/37/41/527663741.db2.gz VQSKVOMVSVHBHC-QHCPKHFHSA-N 1 1 407.945 3.505 50 30 HHEAMO CC(C)(C)c1ccc(OCC(=O)ONC(=[NH2+])c2ccccc2)c(Br)c1 ZINC000005059616 557632079 /nfs/dbraw/zinc/63/20/79/557632079.db2.gz OMMYUQNEIVTUFG-UHFFFAOYSA-N 1 1 405.292 3.989 50 30 HHEAMO Brc1ccc(/C=N/c2nc3ccccc3n2CC[NH+]2CCOCC2)cc1 ZINC000005286560 557643736 /nfs/dbraw/zinc/64/37/36/557643736.db2.gz COUYIZUHPKEISL-PXLXIMEGSA-N 1 1 413.319 3.882 50 30 HHEAMO C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CC[NH+](Cc2csc3ccccc23)CC1 ZINC000022912851 557857763 /nfs/dbraw/zinc/85/77/63/557857763.db2.gz IBYYCHZFNVQXSD-KRWDZBQOSA-N 1 1 404.539 3.918 50 30 HHEAMO COc1ccc(C(=O)[C@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)c(OC)c1 ZINC000011753622 568992304 /nfs/dbraw/zinc/99/23/04/568992304.db2.gz XRRXOHDSMOCZHN-NRFANRHFSA-N 1 1 421.537 3.921 50 30 HHEAMO CCC[N@H+]1CC=C2C(N)=C(C(F)(F)F)C(C#N)(C#N)[C@@H](c3ccccc3C#N)[C@@H]2C1 ZINC000137096428 569050656 /nfs/dbraw/zinc/05/06/56/569050656.db2.gz UWBIQIDZAVDLNN-MSOLQXFVSA-N 1 1 411.431 3.732 50 30 HHEAMO Cn1cc(C[N@H+]2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)cc1C#N ZINC000072481072 569384283 /nfs/dbraw/zinc/38/42/83/569384283.db2.gz GSGATZDNLFKYQD-UHFFFAOYSA-N 1 1 403.452 3.946 50 30 HHEAMO C=CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OCC)=C1C[N@H+]1CCCC[C@H]1C ZINC000245328729 571225516 /nfs/dbraw/zinc/22/55/16/571225516.db2.gz PADIHIXFFWQPTL-IERDGZPVSA-N 1 1 415.509 3.770 50 30 HHEAMO COc1ccc(N[C@@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)cc1OC ZINC000012449490 962282662 /nfs/dbraw/zinc/28/26/62/962282662.db2.gz YOEKEMQHKDWLPS-GOSISDBHSA-N 1 1 414.571 3.964 50 30 HHEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)s1 ZINC000039421121 519329824 /nfs/dbraw/zinc/32/98/24/519329824.db2.gz BGGDNSDWPMVNPC-SFHVURJKSA-N 1 1 412.555 3.718 50 30 HHEAMO Cc1cc(OCC(=O)ONC(=[NH2+])c2ccc(Cl)cc2)cc(C)c1Br ZINC000004845041 557605474 /nfs/dbraw/zinc/60/54/74/557605474.db2.gz UFVQFGZGSRYXOE-UHFFFAOYSA-N 1 1 411.683 3.962 50 30 HHEAMO N#Cc1c2c(c(NCc3ccccc3)nc1NCC[NH3+])CN(C1CCCCC1)CC2 ZINC000013786625 558869388 /nfs/dbraw/zinc/86/93/88/558869388.db2.gz GBFOIAUZUMEESS-UHFFFAOYSA-N 1 1 404.562 3.627 50 30 HHEAMO CN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@@H]1CCC[N@@H+](CCc2ccccc2)C1 ZINC000015063444 569004452 /nfs/dbraw/zinc/00/44/52/569004452.db2.gz PCXHMUYZSZBHMS-XMMPIXPASA-N 1 1 404.554 3.588 50 30 HHEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C#N)cc2C1 ZINC000013401814 569413378 /nfs/dbraw/zinc/41/33/78/569413378.db2.gz XLQQQYONIFSURF-UHFFFAOYSA-N 1 1 422.432 3.571 50 30 HHEAMO COC(=O)c1c(F)cc(C#N)cc1NCc1ccc(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000079057976 569426031 /nfs/dbraw/zinc/42/60/31/569426031.db2.gz VKBOMHAOOBYDFY-IYBDPMFKSA-N 1 1 411.477 3.705 50 30 HHEAMO COc1ccc(-c2nc(NCc3ccccc3C[NH+]3CCCC3)[nH]c(=O)c2C#N)cc1 ZINC000040130019 571182164 /nfs/dbraw/zinc/18/21/64/571182164.db2.gz QCWPBWIIZOUMKP-UHFFFAOYSA-N 1 1 415.497 3.937 50 30 HHEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)cc1 ZINC000011821471 962199436 /nfs/dbraw/zinc/19/94/36/962199436.db2.gz ZJCPWKOUEFSKKQ-JOCHJYFZSA-N 1 1 406.526 3.657 50 30 HHEAMO C=CC[N@H+](Cc1cccc(-c2nc([C@H]3CCCO3)cc(=O)[nH]2)c1)Cc1ccccn1 ZINC000023192330 518783647 /nfs/dbraw/zinc/78/36/47/518783647.db2.gz ASDCKZWRYAGFPX-JOCHJYFZSA-N 1 1 402.498 3.872 50 30 HHEAMO C=CC[N@@H+](Cc1cccc(-c2nc([C@H]3CCCO3)cc(=O)[nH]2)c1)Cc1ccccn1 ZINC000023192330 518783652 /nfs/dbraw/zinc/78/36/52/518783652.db2.gz ASDCKZWRYAGFPX-JOCHJYFZSA-N 1 1 402.498 3.872 50 30 HHEAMO Cc1cc(OCC(=O)ONC(=[NH2+])c2ccc(Cl)cc2)c(C)cc1Br ZINC000004833470 557604304 /nfs/dbraw/zinc/60/43/04/557604304.db2.gz VAZNTRKEVDLUHW-UHFFFAOYSA-N 1 1 411.683 3.962 50 30 HHEAMO CCC[N@@H+](C)C[C@@H]1CCN([C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000072308818 558771333 /nfs/dbraw/zinc/77/13/33/558771333.db2.gz HOBKPAAZXPEGQH-IRXDYDNUSA-N 1 1 402.608 3.879 50 30 HHEAMO N#Cc1ccc(OCC(=O)Nc2nc(C[NH+]3CCCCC3)nc3ccccc32)cc1 ZINC000011183174 558930253 /nfs/dbraw/zinc/93/02/53/558930253.db2.gz BXIUHSJLPJKTSH-UHFFFAOYSA-N 1 1 401.470 3.505 50 30 HHEAMO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2O)[C@H]1c1ccc(C)cc1 ZINC000020310641 568598590 /nfs/dbraw/zinc/59/85/90/568598590.db2.gz FVDTXQOQDGXEBS-OAQYLSRUSA-N 1 1 408.498 3.621 50 30 HHEAMO C=CCN(CC=C)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCCCCCC2)c1 ZINC000015074817 568749348 /nfs/dbraw/zinc/74/93/48/568749348.db2.gz RWSVMEBVJSUWPB-QFIPXVFZSA-N 1 1 402.579 3.875 50 30 HHEAMO C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[N@H+](C)Cc1ccccc1N1CCCCC1 ZINC000082102122 568821718 /nfs/dbraw/zinc/82/17/18/568821718.db2.gz QHCDWAORAVVYMJ-MRXNPFEDSA-N 1 1 407.518 3.955 50 30 HHEAMO C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)[N@@H+](C)Cc1ccccc1N1CCCCC1 ZINC000082102122 568821721 /nfs/dbraw/zinc/82/17/21/568821721.db2.gz QHCDWAORAVVYMJ-MRXNPFEDSA-N 1 1 407.518 3.955 50 30 HHEAMO C[N@H+](CC(=O)N(CCC#N)c1ccccc1F)Cc1ccc(Br)cc1 ZINC000007443426 569239244 /nfs/dbraw/zinc/23/92/44/569239244.db2.gz QLBYUBIPQPYACM-UHFFFAOYSA-N 1 1 404.283 3.967 50 30 HHEAMO C[N@@H+](CC(=O)N(CCC#N)c1ccccc1F)Cc1ccc(Br)cc1 ZINC000007443426 569239245 /nfs/dbraw/zinc/23/92/45/569239245.db2.gz QLBYUBIPQPYACM-UHFFFAOYSA-N 1 1 404.283 3.967 50 30 HHEAMO C=CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OCC)=C1C[N@H+]1CCCC[C@@H]1C ZINC000035991777 518838902 /nfs/dbraw/zinc/83/89/02/518838902.db2.gz PADIHIXFFWQPTL-KKSFZXQISA-N 1 1 415.509 3.770 50 30 HHEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCC1)CC(C)C ZINC000036149186 518987014 /nfs/dbraw/zinc/98/70/14/518987014.db2.gz WGDCRAANSJOHNX-NRFANRHFSA-N 1 1 413.562 3.963 50 30 HHEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)s1 ZINC000039421122 519330367 /nfs/dbraw/zinc/33/03/67/519330367.db2.gz BGGDNSDWPMVNPC-GOSISDBHSA-N 1 1 412.555 3.718 50 30 HHEAMO CCc1ccc(OCC(=O)ONC(=[NH2+])c2ccc(Cl)cc2)c(Br)c1 ZINC000004978064 557619553 /nfs/dbraw/zinc/61/95/53/557619553.db2.gz VGLQDBNWMUIJOD-UHFFFAOYSA-N 1 1 411.683 3.907 50 30 HHEAMO C=C(C)C[N@H+](CC)[C@H]1CCc2c(sc3ncn(CCc4ccccn4)c(=O)c32)C1 ZINC000299780034 558841670 /nfs/dbraw/zinc/84/16/70/558841670.db2.gz BBFDVZPBGTUKTA-SFHVURJKSA-N 1 1 408.571 3.851 50 30 HHEAMO C[N@@H+]1[C@@H]2CC[C@H]1/C(=C\c1ccc3c(c1)OCO3)C(=O)/C2=C/c1ccc2c(c1)OCO2 ZINC000085367474 559056652 /nfs/dbraw/zinc/05/66/52/559056652.db2.gz QPEIKJIDTSNFJH-NDXUQJOASA-N 1 1 403.434 3.657 50 30 HHEAMO C[N@H+]1[C@@H]2CC[C@H]1/C(=C\c1ccc3c(c1)OCO3)C(=O)/C2=C/c1ccc2c(c1)OCO2 ZINC000085367474 559056654 /nfs/dbraw/zinc/05/66/54/559056654.db2.gz QPEIKJIDTSNFJH-NDXUQJOASA-N 1 1 403.434 3.657 50 30 HHEAMO CCC[N@@H+](C)C[C@@H]1CCN([C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000106922519 560894380 /nfs/dbraw/zinc/89/43/80/560894380.db2.gz HOBKPAAZXPEGQH-SJORKVTESA-N 1 1 402.608 3.879 50 30 HHEAMO N#Cc1ccsc1NC(=O)CC[NH+]1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000021902426 568760084 /nfs/dbraw/zinc/76/00/84/568760084.db2.gz KZSJDBQYSCHDJM-UHFFFAOYSA-N 1 1 406.914 3.559 50 30 HHEAMO N#Cc1ccc(-c2nnc(C[N@H+]3CCC[C@H](c4nc(C(F)(F)F)c[nH]4)C3)o2)cc1 ZINC000225536886 568772356 /nfs/dbraw/zinc/77/23/56/568772356.db2.gz QSKWXWVONDTGKF-AWEZNQCLSA-N 1 1 402.380 3.730 50 30 HHEAMO N#Cc1ccc(-c2nnc(C[N@@H+]3CCC[C@H](c4nc(C(F)(F)F)c[nH]4)C3)o2)cc1 ZINC000225536886 568772358 /nfs/dbraw/zinc/77/23/58/568772358.db2.gz QSKWXWVONDTGKF-AWEZNQCLSA-N 1 1 402.380 3.730 50 30 HHEAMO C[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(COc4ccc(C#N)cc4)o2)N3)C1 ZINC000002738065 568804603 /nfs/dbraw/zinc/80/46/03/568804603.db2.gz FQPVAPBKPHSREH-FQEVSTJZSA-N 1 1 420.494 3.634 50 30 HHEAMO C[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(COc4ccc(C#N)cc4)o2)N3)C1 ZINC000002738065 568804606 /nfs/dbraw/zinc/80/46/06/568804606.db2.gz FQPVAPBKPHSREH-FQEVSTJZSA-N 1 1 420.494 3.634 50 30 HHEAMO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCc3ccc(NC(=O)[C@H]4CCCO4)cc3C2)s1 ZINC000012714565 962316818 /nfs/dbraw/zinc/31/68/18/962316818.db2.gz RGMZQOFXXUQOCW-JOCHJYFZSA-N 1 1 424.566 3.546 50 30 HHEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2CCc3ccc(NC(=O)[C@H]4CCCO4)cc3C2)s1 ZINC000012714565 962316827 /nfs/dbraw/zinc/31/68/27/962316827.db2.gz RGMZQOFXXUQOCW-JOCHJYFZSA-N 1 1 424.566 3.546 50 30 HHEAMO C=CCSc1nnc([C@H]2CCC[N@H+](Cc3ccc(OC)c(OCC)c3)C2)n1C ZINC000014982768 962617608 /nfs/dbraw/zinc/61/76/08/962617608.db2.gz XYZOEAPEJWYBBG-KRWDZBQOSA-N 1 1 402.564 3.880 50 30 HHEAMO COc1ccc(Br)cc1/C=N/N1CC[NH+](Cc2ccc(C)cc2)CC1 ZINC000015906836 558761740 /nfs/dbraw/zinc/76/17/40/558761740.db2.gz RKZJFUXKNHEQMN-HYARGMPZSA-N 1 1 402.336 3.918 50 30 HHEAMO COc1ccc(C(=O)[C@@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)c(OC)c1 ZINC000011753621 568992245 /nfs/dbraw/zinc/99/22/45/568992245.db2.gz XRRXOHDSMOCZHN-OAQYLSRUSA-N 1 1 421.537 3.921 50 30 HHEAMO CN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@H]1CCC[N@@H+](CCc2ccccc2)C1 ZINC000015063445 569004354 /nfs/dbraw/zinc/00/43/54/569004354.db2.gz PCXHMUYZSZBHMS-DEOSSOPVSA-N 1 1 404.554 3.588 50 30 HHEAMO C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000089420152 569060092 /nfs/dbraw/zinc/06/00/92/569060092.db2.gz NZJOGVLSZGPPFH-QGZVFWFLSA-N 1 1 424.526 3.682 50 30 HHEAMO C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC000089420152 569060093 /nfs/dbraw/zinc/06/00/93/569060093.db2.gz NZJOGVLSZGPPFH-QGZVFWFLSA-N 1 1 424.526 3.682 50 30 HHEAMO COc1ccccc1CCN1CCC[C@H](C[N@H+](C)Cc2ccc(C#CCCO)cc2)C1 ZINC000014964839 962615297 /nfs/dbraw/zinc/61/52/97/962615297.db2.gz AUFJYPOUMIDWPF-RUZDIDTESA-N 1 1 420.597 3.816 50 30 HHEAMO COc1ccccc1CCN1CCC[C@H](C[N@@H+](C)Cc2ccc(C#CCCO)cc2)C1 ZINC000014964839 962615307 /nfs/dbraw/zinc/61/53/07/962615307.db2.gz AUFJYPOUMIDWPF-RUZDIDTESA-N 1 1 420.597 3.816 50 30 HHEAMO COc1ccccc1CC[N@@H+]1CCC[C@H](CN(C)Cc2ccc(C#CCCO)cc2)C1 ZINC000014964839 962615315 /nfs/dbraw/zinc/61/53/15/962615315.db2.gz AUFJYPOUMIDWPF-RUZDIDTESA-N 1 1 420.597 3.816 50 30 HHEAMO COc1ccccc1CC[N@H+]1CCC[C@H](CN(C)Cc2ccc(C#CCCO)cc2)C1 ZINC000014964839 962615330 /nfs/dbraw/zinc/61/53/30/962615330.db2.gz AUFJYPOUMIDWPF-RUZDIDTESA-N 1 1 420.597 3.816 50 30 HHEAMO C=CCC1(CC=C)CCC[N@H+]1Cc1ccccc1OC[C@H](O)CN1CCSCC1 ZINC000015074566 962649577 /nfs/dbraw/zinc/64/95/77/962649577.db2.gz DEHBWJJECYFUNW-JOCHJYFZSA-N 1 1 416.631 3.962 50 30 HHEAMO C=CCC1(CC=C)CCC[N@@H+]1Cc1ccccc1OC[C@H](O)CN1CCSCC1 ZINC000015074566 962649586 /nfs/dbraw/zinc/64/95/86/962649586.db2.gz DEHBWJJECYFUNW-JOCHJYFZSA-N 1 1 416.631 3.962 50 30 HHEAMO C(#Cc1cncnc1)c1ccc(CN[C@H]2CCC[N@@H+](C3Cc4ccccc4C3)C2)cc1 ZINC000022852955 518368637 /nfs/dbraw/zinc/36/86/37/518368637.db2.gz YWJUNLFNQNZWHG-SANMLTNESA-N 1 1 408.549 3.598 50 30 HHEAMO C(#Cc1cncnc1)c1ccc(CN[C@H]2CCC[N@H+](C3Cc4ccccc4C3)C2)cc1 ZINC000022852955 518368647 /nfs/dbraw/zinc/36/86/47/518368647.db2.gz YWJUNLFNQNZWHG-SANMLTNESA-N 1 1 408.549 3.598 50 30 HHEAMO C=CCOC[C@@H](O)C[N@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036147182 518989808 /nfs/dbraw/zinc/98/98/08/518989808.db2.gz JRECSVGSSQHFRA-VXKWHMMOSA-N 1 1 414.933 3.899 50 30 HHEAMO COc1ccc(/C=N/N2CC[NH+](Cc3ccc(C)cc3)CC2)cc1Br ZINC000019879400 558300528 /nfs/dbraw/zinc/30/05/28/558300528.db2.gz CHJVUQSZTPIBOH-HYARGMPZSA-N 1 1 402.336 3.918 50 30 HHEAMO C=CCc1ccccc1OC[C@@H](O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000020347340 568599558 /nfs/dbraw/zinc/59/95/58/568599558.db2.gz SAMUCOGWEOWWGS-NRFANRHFSA-N 1 1 400.950 3.939 50 30 HHEAMO N#Cc1cccc(C[N@H+]2CCC[C@H](C(=O)Nc3ccc(Br)cn3)C2)c1F ZINC000095454782 568616359 /nfs/dbraw/zinc/61/63/59/568616359.db2.gz HJEXMOLOVNGSSC-HNNXBMFYSA-N 1 1 417.282 3.706 50 30 HHEAMO COCC[NH+](CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc(Cl)c1)O2 ZINC000020503736 568619584 /nfs/dbraw/zinc/61/95/84/568619584.db2.gz OJQFQDANJCRQAJ-MOSHPQCFSA-N 1 1 417.889 3.757 50 30 HHEAMO C[C@H]1C[N@@H+](CCOc2ccc(CCNC(=O)c3cccc(CC#N)c3)cc2)C[C@H]1C ZINC000095460661 568620225 /nfs/dbraw/zinc/62/02/25/568620225.db2.gz MNLFKEKYVCMUAQ-BGYRXZFFSA-N 1 1 405.542 3.692 50 30 HHEAMO COc1cccc(-c2c(C#N)c(N)nc3c2C[N@H+](Cc2ccccc2)CC3)c1OC ZINC000019014892 568746930 /nfs/dbraw/zinc/74/69/30/568746930.db2.gz JWFLFCCMWBIVBY-UHFFFAOYSA-N 1 1 400.482 3.778 50 30 HHEAMO COc1cccc(-c2c(C#N)c(N)nc3c2C[N@@H+](Cc2ccccc2)CC3)c1OC ZINC000019014892 568746933 /nfs/dbraw/zinc/74/69/33/568746933.db2.gz JWFLFCCMWBIVBY-UHFFFAOYSA-N 1 1 400.482 3.778 50 30 HHEAMO C=CCOc1ccccc1C[N@@H+]1CCC[C@H](CNC(=O)COc2ccccc2OC)C1 ZINC000012571466 568995325 /nfs/dbraw/zinc/99/53/25/568995325.db2.gz UPRZRCFQKRPNHQ-HXUWFJFHSA-N 1 1 424.541 3.667 50 30 HHEAMO Cc1ccccc1N1CCN([C@@H]2CCC[N@@H+](Cc3ccc(C#CCCO)cc3)C2)CC1 ZINC000019227103 569017815 /nfs/dbraw/zinc/01/78/15/569017815.db2.gz MJUQZRRGXRQGCQ-AREMUKBSSA-N 1 1 417.597 3.516 50 30 HHEAMO Cc1ccccc1N1CC[NH+]([C@@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)CC1 ZINC000019227103 569017816 /nfs/dbraw/zinc/01/78/16/569017816.db2.gz MJUQZRRGXRQGCQ-AREMUKBSSA-N 1 1 417.597 3.516 50 30 HHEAMO COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@H](c1ccccc1Cl)[NH+](C)C ZINC000012938373 569028060 /nfs/dbraw/zinc/02/80/60/569028060.db2.gz FUDSSPAICQFQBB-HNAYVOBHSA-N 1 1 423.904 3.778 50 30 HHEAMO COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1ccccc1Cl)[NH+](C)C ZINC000012938392 569028062 /nfs/dbraw/zinc/02/80/62/569028062.db2.gz FUDSSPAICQFQBB-BEFAXECRSA-N 1 1 423.904 3.778 50 30 HHEAMO C=CCOc1ccccc1C[N@H+]1CCC[C@@H](CNS(=O)(=O)Cc2ccccc2)C1 ZINC000012431448 962278337 /nfs/dbraw/zinc/27/83/37/962278337.db2.gz RZHVARBOUWJWDW-NRFANRHFSA-N 1 1 414.571 3.583 50 30 HHEAMO C#CCOC[C@H](O)C[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1 ZINC000035840486 518313566 /nfs/dbraw/zinc/31/35/66/518313566.db2.gz IEJFDGYABWZMND-RUZDIDTESA-N 1 1 406.501 3.688 50 30 HHEAMO C=CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OCC)=C1C[NH+]1CCC(C)CC1 ZINC000035991783 518839095 /nfs/dbraw/zinc/83/90/95/518839095.db2.gz XMHBHKHLSOUXEB-NRFANRHFSA-N 1 1 415.509 3.627 50 30 HHEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCCCC1)C1CC1 ZINC000036249841 518985861 /nfs/dbraw/zinc/98/58/61/518985861.db2.gz XAGKWYUFVBSSSI-NRFANRHFSA-N 1 1 411.546 3.860 50 30 HHEAMO C=CCOC[C@H](O)C[N@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146816 518994237 /nfs/dbraw/zinc/99/42/37/518994237.db2.gz IKIQBRWKZMGAPU-YADHBBJMSA-N 1 1 416.468 3.524 50 30 HHEAMO Cc1coc2cc3oc(=O)c(CCC(=O)NCCC[NH+]4CCOCC4)c(C)c3cc12 ZINC000020756420 526291996 /nfs/dbraw/zinc/29/19/96/526291996.db2.gz VSYKDZOBACWREW-UHFFFAOYSA-N 1 1 412.486 3.767 50 30 biogenic HHEAMO C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CC[NH+](Cc2csc3ccccc23)CC1 ZINC000024746826 568461027 /nfs/dbraw/zinc/46/10/27/568461027.db2.gz GRHQBAUQPATZOU-KRWDZBQOSA-N 1 1 404.539 3.918 50 30 HHEAMO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CCC[C@H]2c2cccs2)c1C#N ZINC000008346209 568994860 /nfs/dbraw/zinc/99/48/60/568994860.db2.gz KVXPNVMTKBSVNW-HKUYNNGSSA-N 1 1 412.559 3.993 50 30 HHEAMO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@H+]2CCC[C@H]2c2cccs2)c1C#N ZINC000008346209 568994862 /nfs/dbraw/zinc/99/48/62/568994862.db2.gz KVXPNVMTKBSVNW-HKUYNNGSSA-N 1 1 412.559 3.993 50 30 HHEAMO COc1ccc(C(=O)[C@H]2CCC[N@@H+](Cc3ccc(C#CCCO)cc3)C2)c(OC)c1 ZINC000012702360 568995858 /nfs/dbraw/zinc/99/58/58/568995858.db2.gz JSPRIJVFKXQTMJ-NRFANRHFSA-N 1 1 407.510 3.533 50 30 HHEAMO C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1C[NH+]1CCCCC1 ZINC000035991744 518840389 /nfs/dbraw/zinc/84/03/89/518840389.db2.gz SNFMREYLMXEGDB-HXUWFJFHSA-N 1 1 417.937 3.895 50 30 HHEAMO COc1ccc(CC[N@@H+]2CCC[C@H](CN(C)Cc3ccc(C#CCCO)cc3)C2)cc1 ZINC000055211615 523948629 /nfs/dbraw/zinc/94/86/29/523948629.db2.gz WXGGJWDSPPORQJ-AREMUKBSSA-N 1 1 420.597 3.816 50 30 HHEAMO COc1ccc(CC[N@H+]2CCC[C@H](CN(C)Cc3ccc(C#CCCO)cc3)C2)cc1 ZINC000055211615 523948633 /nfs/dbraw/zinc/94/86/33/523948633.db2.gz WXGGJWDSPPORQJ-AREMUKBSSA-N 1 1 420.597 3.816 50 30 HHEAMO COc1ccc(C(=[NH2+])NOC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)cc1OC ZINC000005065475 557633547 /nfs/dbraw/zinc/63/35/47/557633547.db2.gz FJFWQYDQGYBHBK-AWEZNQCLSA-N 1 1 400.475 3.632 50 30 HHEAMO Cc1cc(C)nc(NC(=NC(=O)Nc2ccccc2)NC2CC(C)(C)[NH2+]C(C)(C)C2)n1 ZINC000005175877 557638978 /nfs/dbraw/zinc/63/89/78/557638978.db2.gz RTWNWBNPBBGWOS-UHFFFAOYSA-N 1 1 423.565 3.992 50 30 HHEAMO C=CCOC[C@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2C)=NO1 ZINC000104983556 560859200 /nfs/dbraw/zinc/85/92/00/560859200.db2.gz QDOJHBXEYVTYIG-FGZHOGPDSA-N 1 1 412.505 3.693 50 30 HHEAMO N#Cc1cccc(C[N@H+]2CCC[C@@H](C(=O)Nc3ccc(Br)cn3)C2)c1F ZINC000095454783 568616491 /nfs/dbraw/zinc/61/64/91/568616491.db2.gz HJEXMOLOVNGSSC-OAHLLOKOSA-N 1 1 417.282 3.706 50 30 HHEAMO CCC[N@H+]1CC=C2C(N)=C(C(F)(F)F)C(C#N)(C#N)[C@H](c3ccccc3C#N)[C@@H]2C1 ZINC000230222823 568855957 /nfs/dbraw/zinc/85/59/57/568855957.db2.gz UWBIQIDZAVDLNN-QZTJIDSGSA-N 1 1 411.431 3.732 50 30 HHEAMO C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NC[C@H]3CCC[N@@H+]3CC)c(C)c12 ZINC000008764886 568983454 /nfs/dbraw/zinc/98/34/54/568983454.db2.gz JDICKYOKQGYCEM-GOSISDBHSA-N 1 1 412.530 3.508 50 30 biogenic HHEAMO C#Cc1ccc(C[N@@H+]2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1 ZINC000011772032 568992276 /nfs/dbraw/zinc/99/22/76/568992276.db2.gz QYPKLFTYHQIYLA-NRFANRHFSA-N 1 1 420.553 3.994 50 30 HHEAMO O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019774718 569018390 /nfs/dbraw/zinc/01/83/90/569018390.db2.gz VFYKYEAYIRNZDF-UHFFFAOYSA-N 1 1 402.538 3.691 50 30 HHEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)s1 ZINC000020295279 569018734 /nfs/dbraw/zinc/01/87/34/569018734.db2.gz QNIQHXAMKJLEOB-QFIPXVFZSA-N 1 1 423.626 3.657 50 30 HHEAMO CC(C)(O)C#Cc1ccc(CN2CCC[C@H]([NH+]3CCN(c4ccccc4)CC3)C2)s1 ZINC000020295279 569018735 /nfs/dbraw/zinc/01/87/35/569018735.db2.gz QNIQHXAMKJLEOB-QFIPXVFZSA-N 1 1 423.626 3.657 50 30 HHEAMO C=CCc1cc(OC)ccc1OCCOCC[NH+]1CCN(Cc2ccccc2)CC1 ZINC000020500020 569018903 /nfs/dbraw/zinc/01/89/03/569018903.db2.gz SYHDLICMIWDSMK-UHFFFAOYSA-N 1 1 410.558 3.637 50 30 HHEAMO C[C@@H](c1nc2ccccc2s1)N1CC[NH+](CCC(=O)Nc2cccc(C#N)c2)CC1 ZINC000026263005 569030751 /nfs/dbraw/zinc/03/07/51/569030751.db2.gz VDAHAIOAZVGAEM-KRWDZBQOSA-N 1 1 419.554 3.875 50 30 HHEAMO Cc1oc(NC(=O)CN2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)c(C#N)c1C ZINC000036646804 569217128 /nfs/dbraw/zinc/21/71/28/569217128.db2.gz CJYQQKNQYQYZQM-UHFFFAOYSA-N 1 1 420.435 3.543 50 30 HHEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)[C@H]3C[C@@H]12 ZINC000012878052 569404447 /nfs/dbraw/zinc/40/44/47/569404447.db2.gz DEJVPOYJWFGKEG-OTWBUGHOSA-N 1 1 422.569 3.582 50 30 biogenic HHEAMO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](C)[C@H](C)Cc2ccc(O)cc2)c1C#N ZINC000079099666 569427318 /nfs/dbraw/zinc/42/73/18/569427318.db2.gz BKTAOBDNXHAXOL-MRXNPFEDSA-N 1 1 420.513 3.825 50 30 HHEAMO C=CCN(CC=C)Cc1ccc(OC[C@H](O)C[N@H+](C)C2CCCCC2)c(OC)c1 ZINC000012573571 962294899 /nfs/dbraw/zinc/29/48/99/962294899.db2.gz AZPSJKYVKNPHAY-JOCHJYFZSA-N 1 1 402.579 3.873 50 30 HHEAMO C=CCN(CC=C)Cc1ccc(OC[C@H](O)C[N@@H+](C)C2CCCCC2)c(OC)c1 ZINC000012573571 962294912 /nfs/dbraw/zinc/29/49/12/962294912.db2.gz AZPSJKYVKNPHAY-JOCHJYFZSA-N 1 1 402.579 3.873 50 30 HHEAMO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H]([N@@H+](C)Cc1cc3ccccc3s1)C2 ZINC000014755405 962569702 /nfs/dbraw/zinc/56/97/02/962569702.db2.gz QAOHUBRIBJJWJB-QGZVFWFLSA-N 1 1 408.571 3.975 50 30 HHEAMO COc1cc(/C=C/C(=O)Nc2cccc(CC[N@@H+](C)C3CC3)c2)ccc1OCC#N ZINC000095460072 969040386 /nfs/dbraw/zinc/04/03/86/969040386.db2.gz QYCXILVAIHUUMH-YRNVUSSQSA-N 1 1 405.498 3.886 50 30 HHEAMO C=CCN1C(=O)N[C@H](c2cccc(F)c2)C(C(=O)OCC)=C1C[N@H+]1CCCC[C@@H]1C ZINC000035991776 518840884 /nfs/dbraw/zinc/84/08/84/518840884.db2.gz PADIHIXFFWQPTL-HRAATJIYSA-N 1 1 415.509 3.770 50 30 HHEAMO C=CCOC[C@@H](O)C[N@H+](Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146539 518989159 /nfs/dbraw/zinc/98/91/59/518989159.db2.gz XJORAEFJNCZJOX-VXKWHMMOSA-N 1 1 414.933 3.899 50 30 HHEAMO C=CCc1ccc(OC[C@H](O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(OC)c1 ZINC000020109714 519141809 /nfs/dbraw/zinc/14/18/09/519141809.db2.gz OEGKTRNDILCQCD-OAQYLSRUSA-N 1 1 416.949 3.639 50 30 HHEAMO N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1CCC[N@@H+](CCc2ccncc2)CC1 ZINC000096346273 568737702 /nfs/dbraw/zinc/73/77/02/568737702.db2.gz SRJMCJQPJNXTFK-FGZHOGPDSA-N 1 1 413.525 3.967 50 30 HHEAMO CSc1ccccc1NC(=O)CC[N@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000025934194 568939639 /nfs/dbraw/zinc/93/96/39/568939639.db2.gz HITGQURXFCDODE-UHFFFAOYSA-N 1 1 408.571 3.817 50 30 HHEAMO CSc1ccccc1NC(=O)CCN1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000025934194 568939642 /nfs/dbraw/zinc/93/96/42/568939642.db2.gz HITGQURXFCDODE-UHFFFAOYSA-N 1 1 408.571 3.817 50 30 HHEAMO CSc1ccccc1NC(=O)CCN1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC000025934194 568939644 /nfs/dbraw/zinc/93/96/44/568939644.db2.gz HITGQURXFCDODE-UHFFFAOYSA-N 1 1 408.571 3.817 50 30 HHEAMO C=CCOc1ccccc1CN1CC[N@@H+](Cc2ccc(OCC)cc2)[C@H](CCO)C1 ZINC000104544414 569008994 /nfs/dbraw/zinc/00/89/94/569008994.db2.gz XNWYPHCGKYKLBM-HSZRJFAPSA-N 1 1 410.558 3.719 50 30 HHEAMO C=CCOc1ccccc1CN1CC[N@H+](Cc2ccc(OCC)cc2)[C@H](CCO)C1 ZINC000104544414 569008995 /nfs/dbraw/zinc/00/89/95/569008995.db2.gz XNWYPHCGKYKLBM-HSZRJFAPSA-N 1 1 410.558 3.719 50 30 HHEAMO C=CCOc1ccccc1C[N@H+]1CCN(Cc2ccc(OCC)cc2)[C@H](CCO)C1 ZINC000104544414 569008996 /nfs/dbraw/zinc/00/89/96/569008996.db2.gz XNWYPHCGKYKLBM-HSZRJFAPSA-N 1 1 410.558 3.719 50 30 HHEAMO C=CCOc1ccccc1C[N@@H+]1CCN(Cc2ccc(OCC)cc2)[C@H](CCO)C1 ZINC000104544414 569008997 /nfs/dbraw/zinc/00/89/97/569008997.db2.gz XNWYPHCGKYKLBM-HSZRJFAPSA-N 1 1 410.558 3.719 50 30 HHEAMO C[N@H+]1CC[C@H]2[C@H](CCCN2CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000089375276 569059121 /nfs/dbraw/zinc/05/91/21/569059121.db2.gz MMUNRRABQWCFRQ-APWZRJJASA-N 1 1 400.592 3.633 50 30 HHEAMO C[N@H+]1CC[C@@H]2[C@H](CCCN2CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000089375274 569059139 /nfs/dbraw/zinc/05/91/39/569059139.db2.gz MMUNRRABQWCFRQ-VQIMIIECSA-N 1 1 400.592 3.633 50 30 HHEAMO CSc1nc(NCCC[NH+]2CCOCC2)c(C#N)c(-c2ccc(Cl)cc2)n1 ZINC000019820600 569430722 /nfs/dbraw/zinc/43/07/22/569430722.db2.gz WRGIDKHZDTWMRJ-UHFFFAOYSA-N 1 1 403.939 3.525 50 30 HHEAMO COc1ccc(N[C@H]2CCC[N@@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)cc1OC ZINC000012449491 962282206 /nfs/dbraw/zinc/28/22/06/962282206.db2.gz YOEKEMQHKDWLPS-SFHVURJKSA-N 1 1 414.571 3.964 50 30 HHEAMO C=CCSc1nnc([C@H]2CCC[N@H+](Cc3cc4c(cc3Cl)OCO4)C2)n1C ZINC000020109458 963384110 /nfs/dbraw/zinc/38/41/10/963384110.db2.gz XXICHSMVIDDYPE-ZDUSSCGKSA-N 1 1 406.939 3.855 50 30 HHEAMO C=CCSc1nnc([C@H]2CCC[N@@H+](Cc3cc4c(cc3Cl)OCO4)C2)n1C ZINC000020109458 963384116 /nfs/dbraw/zinc/38/41/16/963384116.db2.gz XXICHSMVIDDYPE-ZDUSSCGKSA-N 1 1 406.939 3.855 50 30 HHEAMO N#Cc1ccc(OCC[N@H+](Cc2ccc(C(=O)NCC(F)(F)F)cc2)C2CC2)cc1 ZINC000029698216 526673162 /nfs/dbraw/zinc/67/31/62/526673162.db2.gz PVMMBRPRTVIMMP-UHFFFAOYSA-N 1 1 417.431 3.894 50 30 HHEAMO COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000005408796 557651955 /nfs/dbraw/zinc/65/19/55/557651955.db2.gz JJRZFCVUYUPTLW-OAQYLSRUSA-N 1 1 417.465 3.560 50 30 HHEAMO C=CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104984555 560859148 /nfs/dbraw/zinc/85/91/48/560859148.db2.gz YEIYKKMGEAXLGM-FCHUYYIVSA-N 1 1 416.468 3.524 50 30 HHEAMO C=CCN(CC=C)C(=O)C1CC[NH+](Cc2cc(Br)c(O)c(OC)c2)CC1 ZINC000000819285 568496813 /nfs/dbraw/zinc/49/68/13/568496813.db2.gz CRJHCDNZWUUGPY-UHFFFAOYSA-N 1 1 423.351 3.576 50 30 HHEAMO C=CCNc1c2ccccc2nnc1C(=O)N1CC[C@@H](C)[N@H+](Cc2ccccc2)CC1 ZINC000096012434 568684792 /nfs/dbraw/zinc/68/47/92/568684792.db2.gz YWWYPEMAZDRNJR-LJQANCHMSA-N 1 1 415.541 3.964 50 30 HHEAMO COc1ccc(C(=O)[C@H]2CCC[N@@H+](Cc3ccc(C#CCCO)cc3)C2)cc1OC ZINC000011840547 568992393 /nfs/dbraw/zinc/99/23/93/568992393.db2.gz XCODPQLIKBLGHC-QFIPXVFZSA-N 1 1 407.510 3.533 50 30 HHEAMO CC(C)(O)C#Cc1cccc(C(=O)N[C@H]2CCC[N@@H+](CCCc3ccccc3)C2)c1 ZINC000011934405 568992687 /nfs/dbraw/zinc/99/26/87/568992687.db2.gz HBWXHAVAUFTDIG-DEOSSOPVSA-N 1 1 404.554 3.636 50 30 HHEAMO CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)[C@H]1CCC[N@@H+](CCCc2ccccc2)C1 ZINC000012199910 568993506 /nfs/dbraw/zinc/99/35/06/568993506.db2.gz SEDWPMFHUSRMOU-VWLOTQADSA-N 1 1 418.581 3.978 50 30 HHEAMO CN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@H]1CCC[N@H+](Cc2ccccc2F)C1 ZINC000012464103 568995139 /nfs/dbraw/zinc/99/51/39/568995139.db2.gz KDXAVSNSNMLCRO-QFIPXVFZSA-N 1 1 408.517 3.685 50 30 HHEAMO CN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@H]1CCC[N@@H+](Cc2ccccc2F)C1 ZINC000012464103 568995141 /nfs/dbraw/zinc/99/51/41/568995141.db2.gz KDXAVSNSNMLCRO-QFIPXVFZSA-N 1 1 408.517 3.685 50 30 HHEAMO O=C(NC[C@@H]1CCC[N@H+](Cc2ccc(C#CCCO)cc2)C1)c1cc2ccccc2[nH]1 ZINC000014975294 569003898 /nfs/dbraw/zinc/00/38/98/569003898.db2.gz NESNVLUQEHBWEZ-QFIPXVFZSA-N 1 1 415.537 3.544 50 30 HHEAMO Cc1ccccc1N1CCN([C@H]2CCC[N@@H+](Cc3ccc(C#CCCO)cc3)C2)CC1 ZINC000019227105 569017871 /nfs/dbraw/zinc/01/78/71/569017871.db2.gz MJUQZRRGXRQGCQ-SANMLTNESA-N 1 1 417.597 3.516 50 30 HHEAMO Cc1ccccc1N1CC[NH+]([C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)CC1 ZINC000019227105 569017872 /nfs/dbraw/zinc/01/78/72/569017872.db2.gz MJUQZRRGXRQGCQ-SANMLTNESA-N 1 1 417.597 3.516 50 30 HHEAMO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCc3ccc(NC(=O)[C@@H]4CCCO4)cc3C2)s1 ZINC000012714559 962317286 /nfs/dbraw/zinc/31/72/86/962317286.db2.gz RGMZQOFXXUQOCW-QFIPXVFZSA-N 1 1 424.566 3.546 50 30 HHEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2CCc3ccc(NC(=O)[C@@H]4CCCO4)cc3C2)s1 ZINC000012714559 962317304 /nfs/dbraw/zinc/31/73/04/962317304.db2.gz RGMZQOFXXUQOCW-QFIPXVFZSA-N 1 1 424.566 3.546 50 30 HHEAMO C=CCSc1nnc([C@@H]2CCC[N@H+](Cc3cc4c(cc3Cl)OCO4)C2)n1C ZINC000020109457 963384213 /nfs/dbraw/zinc/38/42/13/963384213.db2.gz XXICHSMVIDDYPE-CYBMUJFWSA-N 1 1 406.939 3.855 50 30 HHEAMO C=CCSc1nnc([C@@H]2CCC[N@@H+](Cc3cc4c(cc3Cl)OCO4)C2)n1C ZINC000020109457 963384218 /nfs/dbraw/zinc/38/42/18/963384218.db2.gz XXICHSMVIDDYPE-CYBMUJFWSA-N 1 1 406.939 3.855 50 30 HHEAMO C=CCOC[C@H](O)C[N@H+](Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146538 518993608 /nfs/dbraw/zinc/99/36/08/518993608.db2.gz XJORAEFJNCZJOX-YADHBBJMSA-N 1 1 414.933 3.899 50 30 HHEAMO COc1ccc(/C=C2\Oc3cc(OCC[N@H+]4CCCC[C@@H]4CCO)ccc3C2=O)cc1 ZINC000011865136 559263575 /nfs/dbraw/zinc/26/35/75/559263575.db2.gz RJOJYNCFEONWSD-VKINRBECSA-N 1 1 423.509 3.927 50 30 HHEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)[C@H]3C[C@@H]12 ZINC000004083520 568939372 /nfs/dbraw/zinc/93/93/72/568939372.db2.gz DEJVPOYJWFGKEG-OZTPSWPBSA-N 1 1 422.569 3.582 50 30 biogenic HHEAMO CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)[C@@H]1CCC[N@@H+](CCCc2ccccc2)C1 ZINC000012199902 568993936 /nfs/dbraw/zinc/99/39/36/568993936.db2.gz SEDWPMFHUSRMOU-RUZDIDTESA-N 1 1 418.581 3.978 50 30 HHEAMO C=CCc1ccc(OC[C@@H](O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(OC)c1 ZINC000020109713 569018699 /nfs/dbraw/zinc/01/86/99/569018699.db2.gz OEGKTRNDILCQCD-NRFANRHFSA-N 1 1 416.949 3.639 50 30 HHEAMO Cn1cc(CN2CCC[N@@H+](CCC(C#N)(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000170607418 569244646 /nfs/dbraw/zinc/24/46/46/569244646.db2.gz IAEQOVJAOLYKPG-UHFFFAOYSA-N 1 1 413.569 3.828 50 30 HHEAMO Cc1ccc(C[NH+]2CCN(N=Cc3cc(Br)ccc3O)CC2)c(C)c1 ZINC000002705054 569356750 /nfs/dbraw/zinc/35/67/50/569356750.db2.gz RHCNZJZJQPDJFZ-UHFFFAOYSA-N 1 1 402.336 3.923 50 30 HHEAMO Cc1ccsc1C[N@H+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1 ZINC000009256799 571243654 /nfs/dbraw/zinc/24/36/54/571243654.db2.gz ACLBEDYEOLQRBV-KRWDZBQOSA-N 1 1 400.548 3.596 50 30 HHEAMO Cc1ccsc1C[N@@H+](C)CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1 ZINC000009256799 571243655 /nfs/dbraw/zinc/24/36/55/571243655.db2.gz ACLBEDYEOLQRBV-KRWDZBQOSA-N 1 1 400.548 3.596 50 30 HHEAMO C[NH+]1CCN(c2nc3ccccc3nc2Nc2sc3c(c2C#N)CCCC3)CC1 ZINC000002313332 132252406 /nfs/dbraw/zinc/25/24/06/132252406.db2.gz SNKVLEUIQYDQIY-UHFFFAOYSA-N 1 1 404.543 3.937 50 30 HHEAMO C#CCOC[C@H](O)C[N@H+](Cc1cccn1Cc1cccc(OC)c1)CC1CCCCC1 ZINC000035840872 518313712 /nfs/dbraw/zinc/31/37/12/518313712.db2.gz BECMHTJZDPGMSK-RUZDIDTESA-N 1 1 424.585 3.938 50 30 HHEAMO C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1C[NH+]1CCCCC1 ZINC000035991745 518839885 /nfs/dbraw/zinc/83/98/85/518839885.db2.gz SNFMREYLMXEGDB-FQEVSTJZSA-N 1 1 417.937 3.895 50 30 HHEAMO C=CCOC[C@H](O)C[N@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036147178 518994396 /nfs/dbraw/zinc/99/43/96/518994396.db2.gz JRECSVGSSQHFRA-YADHBBJMSA-N 1 1 414.933 3.899 50 30 HHEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3ccccc3OC(F)(F)F)c(C#N)cc2C1 ZINC000020064665 558330383 /nfs/dbraw/zinc/33/03/83/558330383.db2.gz KWKACKMNLYLFHJ-UHFFFAOYSA-N 1 1 422.432 3.571 50 30 HHEAMO C=CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104984551 560859074 /nfs/dbraw/zinc/85/90/74/560859074.db2.gz YEIYKKMGEAXLGM-FGZHOGPDSA-N 1 1 416.468 3.524 50 30 HHEAMO CCC[N@H+]1CC=C2C(N)=C(C(F)(F)F)C(C#N)(C#N)[C@@H](c3ccccc3C#N)[C@H]2C1 ZINC000137096471 568829194 /nfs/dbraw/zinc/82/91/94/568829194.db2.gz UWBIQIDZAVDLNN-ROUUACIJSA-N 1 1 411.431 3.732 50 30 HHEAMO C#CCOc1ccccc1CN(C)C(=O)NCc1cc(F)ccc1-n1cc[nH+]c1C ZINC000072271326 568919761 /nfs/dbraw/zinc/91/97/61/568919761.db2.gz PYQCBJQDHIFCHH-UHFFFAOYSA-N 1 1 406.461 3.673 50 30 HHEAMO COc1ccc(C(=O)[C@@H]2CCC[N@@H+](Cc3ccc(C#CCCO)cc3)C2)cc1OC ZINC000011840546 568992487 /nfs/dbraw/zinc/99/24/87/568992487.db2.gz XCODPQLIKBLGHC-JOCHJYFZSA-N 1 1 407.510 3.533 50 30 HHEAMO CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000012704457 568995712 /nfs/dbraw/zinc/99/57/12/568995712.db2.gz GIHZRZVDUBPPDP-XMMPIXPASA-N 1 1 416.565 3.513 50 30 HHEAMO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC(=O)N(Cc3ccccc3Cl)CC2)cc1 ZINC000014883447 569003805 /nfs/dbraw/zinc/00/38/05/569003805.db2.gz MRMYSAZEHROYRR-UHFFFAOYSA-N 1 1 410.945 3.697 50 30 HHEAMO N#Cc1ncn(-c2nc(C[NH+]3CCCCC3)nc3scc(-c4ccccc4)c32)n1 ZINC000014272222 569259259 /nfs/dbraw/zinc/25/92/59/569259259.db2.gz UOAPJFDBIBWNRE-UHFFFAOYSA-N 1 1 401.499 3.797 50 30 HHEAMO Brc1ccc(C=Nc2nc3ccccc3n2CC[NH+]2CCOCC2)cc1 ZINC000252597070 569296573 /nfs/dbraw/zinc/29/65/73/569296573.db2.gz COUYIZUHPKEISL-UHFFFAOYSA-N 1 1 413.319 3.882 50 30 HHEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)cc1 ZINC000011821472 962198929 /nfs/dbraw/zinc/19/89/29/962198929.db2.gz ZJCPWKOUEFSKKQ-QFIPXVFZSA-N 1 1 406.526 3.657 50 30 HHEAMO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H]([N@@H+](C)Cc1cc3ccccc3s1)C2 ZINC000014755407 962569166 /nfs/dbraw/zinc/56/91/66/962569166.db2.gz QAOHUBRIBJJWJB-KRWDZBQOSA-N 1 1 408.571 3.975 50 30 HHEAMO C=C(C)CN1C(=O)N[C@](CC)(C2CC[NH+](Cc3nc4ccccc4s3)CC2)C1=O ZINC000064045291 967034417 /nfs/dbraw/zinc/03/44/17/967034417.db2.gz KHAZBQSURHLONA-JOCHJYFZSA-N 1 1 412.559 3.785 50 30 HHEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1 ZINC000035840488 518305827 /nfs/dbraw/zinc/30/58/27/518305827.db2.gz IEJFDGYABWZMND-VWLOTQADSA-N 1 1 406.501 3.688 50 30 HHEAMO [NH2+]=C(NOC(=O)CCOc1ccc(F)cc1)c1ccc(C2SCCS2)cc1 ZINC000004389585 557550618 /nfs/dbraw/zinc/55/06/18/557550618.db2.gz HEQNFAFTNQMNCA-UHFFFAOYSA-N 1 1 406.504 3.937 50 30 HHEAMO COc1ccc(-c2c(C#N)c(N)nc3c2C[N@H+](Cc2ccccc2)CC3)c(OC)c1 ZINC000018241850 560785316 /nfs/dbraw/zinc/78/53/16/560785316.db2.gz NUKBJPVYAKSUOW-UHFFFAOYSA-N 1 1 400.482 3.778 50 30 HHEAMO COc1ccc(-c2c(C#N)c(N)nc3c2C[N@@H+](Cc2ccccc2)CC3)c(OC)c1 ZINC000018241850 560785317 /nfs/dbraw/zinc/78/53/17/560785317.db2.gz NUKBJPVYAKSUOW-UHFFFAOYSA-N 1 1 400.482 3.778 50 30 HHEAMO N#Cc1ccc(CN2CCC[N@H+](Cc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1 ZINC000021406988 568699817 /nfs/dbraw/zinc/69/98/17/568699817.db2.gz CSWQUGXMWCHVJC-UHFFFAOYSA-N 1 1 402.542 3.502 50 30 HHEAMO N#Cc1ccc(C[N@H+]2CCCN(Cc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1 ZINC000021406988 568699818 /nfs/dbraw/zinc/69/98/18/568699818.db2.gz CSWQUGXMWCHVJC-UHFFFAOYSA-N 1 1 402.542 3.502 50 30 HHEAMO N#Cc1ccc(C[N@@H+]2CCCN(Cc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1 ZINC000021406988 568699822 /nfs/dbraw/zinc/69/98/22/568699822.db2.gz CSWQUGXMWCHVJC-UHFFFAOYSA-N 1 1 402.542 3.502 50 30 HHEAMO N#Cc1ccc(OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000025157493 568753566 /nfs/dbraw/zinc/75/35/66/568753566.db2.gz FDQANGYQDPGGIL-UHFFFAOYSA-N 1 1 411.505 3.871 50 30 HHEAMO CC(C)(O)C#Cc1cccc(C(=O)N[C@@H]2CCC[N@@H+](CCCc3ccccc3)C2)c1 ZINC000011934404 568992615 /nfs/dbraw/zinc/99/26/15/568992615.db2.gz HBWXHAVAUFTDIG-XMMPIXPASA-N 1 1 404.554 3.636 50 30 HHEAMO COc1ccc(C(=O)[C@@H]2CCC[N@@H+](Cc3ccc(C#CCCO)cc3)C2)c(OC)c1 ZINC000012702355 568995794 /nfs/dbraw/zinc/99/57/94/568995794.db2.gz JSPRIJVFKXQTMJ-OAQYLSRUSA-N 1 1 407.510 3.533 50 30 HHEAMO C#CCOC[C@@H](O)C[N@H+](Cc1cccn1Cc1cccc(OC)c1)CC1CCCCC1 ZINC000035840870 518305213 /nfs/dbraw/zinc/30/52/13/518305213.db2.gz BECMHTJZDPGMSK-VWLOTQADSA-N 1 1 424.585 3.938 50 30 HHEAMO C=C(C)C[NH+]1CCN(c2c3ccccc3n(-c3ccccc3)c(=O)c2[N+](=O)[O-])CC1 ZINC000055501564 518607197 /nfs/dbraw/zinc/60/71/97/518607197.db2.gz OKNMIXRGRSNFIX-UHFFFAOYSA-N 1 1 404.470 3.597 50 30 HHEAMO C=CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146607 518988391 /nfs/dbraw/zinc/98/83/91/518988391.db2.gz YEIYKKMGEAXLGM-VXKWHMMOSA-N 1 1 416.468 3.524 50 30 HHEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2C)=NO1 ZINC000036145935 518988864 /nfs/dbraw/zinc/98/88/64/518988864.db2.gz QDOJHBXEYVTYIG-FCHUYYIVSA-N 1 1 412.505 3.693 50 30 HHEAMO C=CCSc1nc2ccccc2n1CC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023409227 519081736 /nfs/dbraw/zinc/08/17/36/519081736.db2.gz UUUUZVKOMHOMJH-UHFFFAOYSA-N 1 1 406.555 3.659 50 30 HHEAMO [NH2+]=C(NOC(=O)COc1ccc(Cl)cc1Br)c1ccc(Cl)cc1 ZINC000006975022 557732023 /nfs/dbraw/zinc/73/20/23/557732023.db2.gz BJTLUIVRTUGQKN-UHFFFAOYSA-N 1 1 418.074 3.998 50 30 HHEAMO [NH2+]=C(NOC(=O)COc1ccc(Br)cc1Cl)c1ccc(Cl)cc1 ZINC000006975023 557732129 /nfs/dbraw/zinc/73/21/29/557732129.db2.gz SFNWEYHPADZXKV-UHFFFAOYSA-N 1 1 418.074 3.998 50 30 HHEAMO CC(C)c1ccccc1OC[C@H](O)C[N@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000022931253 558359435 /nfs/dbraw/zinc/35/94/35/558359435.db2.gz IZRJKPZQSXFSKK-HSZRJFAPSA-N 1 1 407.558 3.629 50 30 HHEAMO CC(C)c1ccccc1OC[C@H](O)CN1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000022931253 558359437 /nfs/dbraw/zinc/35/94/37/558359437.db2.gz IZRJKPZQSXFSKK-HSZRJFAPSA-N 1 1 407.558 3.629 50 30 HHEAMO CC(C)c1ccccc1OC[C@H](O)CN1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1 ZINC000022931253 558359440 /nfs/dbraw/zinc/35/94/40/558359440.db2.gz IZRJKPZQSXFSKK-HSZRJFAPSA-N 1 1 407.558 3.629 50 30 HHEAMO COc1ccc2c(c1OCc1ccccc1)[C@]13CC[N@@H+](C)[C@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000015414919 558739241 /nfs/dbraw/zinc/73/92/41/558739241.db2.gz IHSQOOFCCVNVIB-KYTVRQNUSA-N 1 1 419.521 3.892 50 30 biogenic HHEAMO COc1ccc(/C=C2\Oc3cc(OCC[N@H+]4CCCC[C@H]4CCO)ccc3C2=O)cc1 ZINC000011865137 559263561 /nfs/dbraw/zinc/26/35/61/559263561.db2.gz RJOJYNCFEONWSD-UZXDDYOISA-N 1 1 423.509 3.927 50 30 HHEAMO C[N@H+]1CC[C@H]2[C@@H](CCCN2CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000107528310 560896824 /nfs/dbraw/zinc/89/68/24/560896824.db2.gz MMUNRRABQWCFRQ-LPHOPBHVSA-N 1 1 400.592 3.633 50 30 HHEAMO N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1CCC[N@@H+](CCc2ccncc2)CC1 ZINC000096346268 568737614 /nfs/dbraw/zinc/73/76/14/568737614.db2.gz SRJMCJQPJNXTFK-YADHBBJMSA-N 1 1 413.525 3.967 50 30 HHEAMO CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)s1 ZINC000020295275 569018738 /nfs/dbraw/zinc/01/87/38/569018738.db2.gz QNIQHXAMKJLEOB-JOCHJYFZSA-N 1 1 423.626 3.657 50 30 HHEAMO CC(C)(O)C#Cc1ccc(CN2CCC[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2)s1 ZINC000020295275 569018739 /nfs/dbraw/zinc/01/87/39/569018739.db2.gz QNIQHXAMKJLEOB-JOCHJYFZSA-N 1 1 423.626 3.657 50 30 HHEAMO C[C@@H](C(=O)Nc1ccccc1C#N)[N@H+](C)CCOc1ccc(Br)cc1 ZINC000007268010 569231076 /nfs/dbraw/zinc/23/10/76/569231076.db2.gz VBHGUAXJUZALBU-AWEZNQCLSA-N 1 1 402.292 3.659 50 30 HHEAMO C[C@@H](C(=O)Nc1ccccc1C#N)[N@@H+](C)CCOc1ccc(Br)cc1 ZINC000007268010 569231077 /nfs/dbraw/zinc/23/10/77/569231077.db2.gz VBHGUAXJUZALBU-AWEZNQCLSA-N 1 1 402.292 3.659 50 30 HHEAMO CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C)CC1 ZINC000002415328 569397285 /nfs/dbraw/zinc/39/72/85/569397285.db2.gz JBYSBBJUTXQRLJ-GOSISDBHSA-N 1 1 409.534 3.502 50 30 HHEAMO Cc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(C#CCCO)cc3)[N@H+]3CCC[C@@]23C1=O ZINC000011711539 962169347 /nfs/dbraw/zinc/16/93/47/962169347.db2.gz KWMKZXINEIEZQG-KLJDGLGGSA-N 1 1 414.549 3.667 50 30 HHEAMO C=CCSc1nnc([C@@H]2CCC[N@H+](Cc3ccc(OC)c(OCC)c3)C2)n1C ZINC000014982767 962617267 /nfs/dbraw/zinc/61/72/67/962617267.db2.gz XYZOEAPEJWYBBG-QGZVFWFLSA-N 1 1 402.564 3.880 50 30 HHEAMO COc1cc(/C=C\C(=O)Nc2cccc(CC[N@@H+](C)C3CC3)c2)ccc1OCC#N ZINC000222124399 970101519 /nfs/dbraw/zinc/10/15/19/970101519.db2.gz QYCXILVAIHUUMH-XFFZJAGNSA-N 1 1 405.498 3.886 50 30 HHEAMO C(#Cc1cncnc1)c1ccc(CN[C@@H]2CCC[N@@H+](C3Cc4ccccc4C3)C2)cc1 ZINC000022852957 518368553 /nfs/dbraw/zinc/36/85/53/518368553.db2.gz YWJUNLFNQNZWHG-AREMUKBSSA-N 1 1 408.549 3.598 50 30 HHEAMO C(#Cc1cncnc1)c1ccc(CN[C@@H]2CCC[N@H+](C3Cc4ccccc4C3)C2)cc1 ZINC000022852957 518368559 /nfs/dbraw/zinc/36/85/59/518368559.db2.gz YWJUNLFNQNZWHG-AREMUKBSSA-N 1 1 408.549 3.598 50 30 HHEAMO [NH2+]=C(NOC(=O)CCCc1nc(-c2ccc(F)cc2)no1)c1ccc(Cl)cc1 ZINC000041156128 526807034 /nfs/dbraw/zinc/80/70/34/526807034.db2.gz IGORWWJGLVICPG-UHFFFAOYSA-N 1 1 402.813 3.716 50 30 HHEAMO C=CCOC[C@H](O)C[N@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983352 560859092 /nfs/dbraw/zinc/85/90/92/560859092.db2.gz IKIQBRWKZMGAPU-FGZHOGPDSA-N 1 1 416.468 3.524 50 30 HHEAMO CC(C)[C@](C)(C#N)NC(=O)CN[C@@H](c1ccc(F)c(F)c1)C(C)(C)[NH+]1CCCC1 ZINC000096012773 568685028 /nfs/dbraw/zinc/68/50/28/568685028.db2.gz HRIFSRQVBUIOMG-UNMCSNQZSA-N 1 1 406.521 3.524 50 30 HHEAMO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+](C)[C@@H](C)c2ccc(F)cc2)c1C#N ZINC000229719056 568954792 /nfs/dbraw/zinc/95/47/92/568954792.db2.gz BUJQFBGKUBHXHP-FXAWDEMLSA-N 1 1 412.509 3.926 50 30 HHEAMO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@H+](C)[C@@H](C)c2ccc(F)cc2)c1C#N ZINC000229719056 568954794 /nfs/dbraw/zinc/95/47/94/568954794.db2.gz BUJQFBGKUBHXHP-FXAWDEMLSA-N 1 1 412.509 3.926 50 30 HHEAMO COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@H](c1ccccc1Cl)[NH+](C)C ZINC000012938379 569028013 /nfs/dbraw/zinc/02/80/13/569028013.db2.gz FUDSSPAICQFQBB-DNVCBOLYSA-N 1 1 423.904 3.778 50 30 HHEAMO C=CCOc1cccc(C(=O)N2CCC[C@H]([NH+]3CCN(c4ccccc4F)CC3)C2)c1 ZINC000055384214 519053094 /nfs/dbraw/zinc/05/30/94/519053094.db2.gz WHUOJVYBXJMAMC-NRFANRHFSA-N 1 1 423.532 3.817 50 30 HHEAMO C=CCn1cc(CNC[C@H]2C[C@@](C)(CO)[N@H+](CC)[C@H]2c2ccc(Cl)cc2)c(C)n1 ZINC000020866423 519281197 /nfs/dbraw/zinc/28/11/97/519281197.db2.gz KNSAWVUPPYMXSV-OIBXWCBGSA-N 1 1 416.997 3.955 50 30 HHEAMO C=CCn1cc(CNC[C@H]2C[C@@](C)(CO)[N@@H+](CC)[C@H]2c2ccc(Cl)cc2)c(C)n1 ZINC000020866423 519281207 /nfs/dbraw/zinc/28/12/07/519281207.db2.gz KNSAWVUPPYMXSV-OIBXWCBGSA-N 1 1 416.997 3.955 50 30 HHEAMO CCOc1ccc(C(=O)ONC(=[NH2+])c2cccc(Br)c2)cc1OCC ZINC000004821345 557603095 /nfs/dbraw/zinc/60/30/95/557603095.db2.gz WVWROAWJPVWYFE-UHFFFAOYSA-N 1 1 407.264 3.724 50 30 HHEAMO COc1ccc(C(=[NH2+])NOC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)cc1OC ZINC000005065476 557633618 /nfs/dbraw/zinc/63/36/18/557633618.db2.gz FJFWQYDQGYBHBK-CQSZACIVSA-N 1 1 400.475 3.632 50 30 HHEAMO CCC[N@@H+](C)C[C@H]1CCN([C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)C1 ZINC000072308819 558771272 /nfs/dbraw/zinc/77/12/72/558771272.db2.gz HOBKPAAZXPEGQH-DLBZAZTESA-N 1 1 402.608 3.879 50 30 HHEAMO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2O)[C@@H]1c1ccc(C)cc1 ZINC000020310638 568598580 /nfs/dbraw/zinc/59/85/80/568598580.db2.gz FVDTXQOQDGXEBS-NRFANRHFSA-N 1 1 408.498 3.621 50 30 HHEAMO COc1ccc(-c2nc(C#N)c(N3CC[NH+](Cc4ccccc4)CC3)o2)cc1OC ZINC000057315467 568826791 /nfs/dbraw/zinc/82/67/91/568826791.db2.gz BQRFIJVOWZPMCL-UHFFFAOYSA-N 1 1 404.470 3.553 50 30 HHEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4C[C@@]5(C)CN(C)C[C@@](C)(C4)C5)[C@H]3C[C@@H]12 ZINC000004026776 568878119 /nfs/dbraw/zinc/87/81/19/568878119.db2.gz PFQRJCHPMNQUKS-GPXXFDTLSA-N 1 1 400.607 3.964 50 30 biogenic HHEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@]5(C)C[N@@H+](C)C[C@](C)(C4)C5)[C@H]3C[C@@H]12 ZINC000004026776 568878127 /nfs/dbraw/zinc/87/81/27/568878127.db2.gz PFQRJCHPMNQUKS-GPXXFDTLSA-N 1 1 400.607 3.964 50 30 biogenic HHEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@]5(C)C[N@H+](C)C[C@](C)(C4)C5)[C@H]3C[C@@H]12 ZINC000004026776 568878129 /nfs/dbraw/zinc/87/81/29/568878129.db2.gz PFQRJCHPMNQUKS-GPXXFDTLSA-N 1 1 400.607 3.964 50 30 biogenic HHEAMO C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NC[C@@H]3CCC[N@@H+]3CC)c(C)c12 ZINC000008764887 568983472 /nfs/dbraw/zinc/98/34/72/568983472.db2.gz JDICKYOKQGYCEM-SFHVURJKSA-N 1 1 412.530 3.508 50 30 biogenic HHEAMO CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000012704463 568995737 /nfs/dbraw/zinc/99/57/37/568995737.db2.gz GIHZRZVDUBPPDP-DEOSSOPVSA-N 1 1 416.565 3.513 50 30 HHEAMO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+]Cc2ccc(C)o2)c1=O ZINC000014981289 569004002 /nfs/dbraw/zinc/00/40/02/569004002.db2.gz IVTPAVGIYKDJQY-UHFFFAOYSA-N 1 1 402.878 3.962 50 30 HHEAMO C=CCOC[C@H](O)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2C)=NO1 ZINC000169681881 569127938 /nfs/dbraw/zinc/12/79/38/569127938.db2.gz QDOJHBXEYVTYIG-YADHBBJMSA-N 1 1 412.505 3.693 50 30 HHEAMO O=C(OCCC#Cc1ccc(C[NH+]2CCOCC2)cc1)[C@H]1C[C@@H]1c1ccc(F)cc1 ZINC000089787713 569264375 /nfs/dbraw/zinc/26/43/75/569264375.db2.gz ITRCUOSUOFMJGK-RPWUZVMVSA-N 1 1 407.485 3.746 50 30 HHEAMO C=CCC[C@@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)CC(C)C ZINC000036208003 518717732 /nfs/dbraw/zinc/71/77/32/518717732.db2.gz QXBWSIXUXTWQJK-JKSUJKDBSA-N 1 1 403.592 3.895 50 30 HHEAMO O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 ZINC000005595998 557664247 /nfs/dbraw/zinc/66/42/47/557664247.db2.gz BHXYMFVSOQTFBC-HXUWFJFHSA-N 1 1 405.429 3.691 50 30 HHEAMO COc1ccc2c(c1OCc1ccccc1)[C@]13CC[N@@H+](C)[C@H](C2)[C@@H]1C=C(OC)C(=O)C3 ZINC000015414921 558739223 /nfs/dbraw/zinc/73/92/23/558739223.db2.gz IHSQOOFCCVNVIB-UNVFRBQDSA-N 1 1 419.521 3.892 50 30 biogenic HHEAMO C=C(C)C[N@H+](CC)[C@@H]1CCc2c(sc3ncn(CCc4ccccn4)c(=O)c32)C1 ZINC000299780025 558841563 /nfs/dbraw/zinc/84/15/63/558841563.db2.gz BBFDVZPBGTUKTA-GOSISDBHSA-N 1 1 408.571 3.851 50 30 HHEAMO C=CCC[C@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)CC(C)C ZINC000106601779 560892795 /nfs/dbraw/zinc/89/27/95/560892795.db2.gz QXBWSIXUXTWQJK-HOTGVXAUSA-N 1 1 403.592 3.895 50 30 HHEAMO C[N@H+](CC(=O)Nc1c(C#N)cnn1-c1ccccc1)Cc1ccc(C(F)(F)F)cc1 ZINC000048303020 568437949 /nfs/dbraw/zinc/43/79/49/568437949.db2.gz YLKNPDMLSZZDMU-UHFFFAOYSA-N 1 1 413.403 3.833 50 30 HHEAMO C[N@@H+](CC(=O)Nc1c(C#N)cnn1-c1ccccc1)Cc1ccc(C(F)(F)F)cc1 ZINC000048303020 568437951 /nfs/dbraw/zinc/43/79/51/568437951.db2.gz YLKNPDMLSZZDMU-UHFFFAOYSA-N 1 1 413.403 3.833 50 30 HHEAMO CC(C)[C@@](C)(C#N)NC(=O)CN[C@H](c1ccc(F)c(F)c1)C(C)(C)[NH+]1CCCC1 ZINC000096012774 568685221 /nfs/dbraw/zinc/68/52/21/568685221.db2.gz HRIFSRQVBUIOMG-IFMALSPDSA-N 1 1 406.521 3.524 50 30 HHEAMO C=CCOc1ccc(C(=O)N2CC[NH+](Cc3cccc4cccnc43)CC2)cc1OC ZINC000014900662 569003799 /nfs/dbraw/zinc/00/37/99/569003799.db2.gz GNALESGJLSLZAZ-UHFFFAOYSA-N 1 1 417.509 3.766 50 30 HHEAMO C=CCOC[C@H](O)C[N@H+](Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104985054 569009729 /nfs/dbraw/zinc/00/97/29/569009729.db2.gz XJORAEFJNCZJOX-FGZHOGPDSA-N 1 1 414.933 3.899 50 30 HHEAMO COc1ccc(CC[N@@H+](C)CC(=O)N(C)[C@H](C#N)c2ccccc2Cl)cc1OC ZINC000005668524 557667659 /nfs/dbraw/zinc/66/76/59/557667659.db2.gz PVXGSHSRWXPZLD-LJQANCHMSA-N 1 1 415.921 3.555 50 30 HHEAMO CCCOc1ccc(N2C(=O)C[C@@H](SC(Nc3ccc(F)cc3)=[NH+]C)C2=O)cc1 ZINC000018125355 558831678 /nfs/dbraw/zinc/83/16/78/558831678.db2.gz SVOSHJSTUCNJRQ-GOSISDBHSA-N 1 1 415.490 3.887 50 30 HHEAMO C=CCOC[C@@H](O)C[N@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983356 560859165 /nfs/dbraw/zinc/85/91/65/560859165.db2.gz IKIQBRWKZMGAPU-FCHUYYIVSA-N 1 1 416.468 3.524 50 30 HHEAMO C[C@H](C(=O)Nc1cccc(C#N)c1)N1CC[NH+](Cc2csc3ccccc23)CC1 ZINC000024746821 568460958 /nfs/dbraw/zinc/46/09/58/568460958.db2.gz GRHQBAUQPATZOU-QGZVFWFLSA-N 1 1 404.539 3.918 50 30 HHEAMO CC(C)[C@](C)(C#N)NC(=O)CN[C@H](c1ccc(F)c(F)c1)C(C)(C)[NH+]1CCCC1 ZINC000096012775 568685078 /nfs/dbraw/zinc/68/50/78/568685078.db2.gz HRIFSRQVBUIOMG-IRLDBZIGSA-N 1 1 406.521 3.524 50 30 HHEAMO N#Cc1c2c(c(NCc3ccccc3)nc1NCCO)C[N@H+](Cc1ccccc1)CC2 ZINC000024983726 568710297 /nfs/dbraw/zinc/71/02/97/568710297.db2.gz PPCKVFYTPXMPAJ-UHFFFAOYSA-N 1 1 413.525 3.528 50 30 HHEAMO N#Cc1c2c(c(NCc3ccccc3)nc1NCCO)C[N@@H+](Cc1ccccc1)CC2 ZINC000024983726 568710300 /nfs/dbraw/zinc/71/03/00/568710300.db2.gz PPCKVFYTPXMPAJ-UHFFFAOYSA-N 1 1 413.525 3.528 50 30 HHEAMO CN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@@H]1CCC[N@H+](Cc2ccccc2F)C1 ZINC000012464100 568994848 /nfs/dbraw/zinc/99/48/48/568994848.db2.gz KDXAVSNSNMLCRO-JOCHJYFZSA-N 1 1 408.517 3.685 50 30 HHEAMO CN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@@H]1CCC[N@@H+](Cc2ccccc2F)C1 ZINC000012464100 568994850 /nfs/dbraw/zinc/99/48/50/568994850.db2.gz KDXAVSNSNMLCRO-JOCHJYFZSA-N 1 1 408.517 3.685 50 30 HHEAMO C[N@H+]1CCc2nc(SCC(=O)Nc3c(Cl)cccc3Cl)c(C#N)cc2C1 ZINC000019852661 569431098 /nfs/dbraw/zinc/43/10/98/569431098.db2.gz OSBFGPOOCHZKQR-UHFFFAOYSA-N 1 1 407.326 3.979 50 30 HHEAMO C=CC[N@H+](C[C@@H](O)COc1ccccc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000245326670 571225029 /nfs/dbraw/zinc/22/50/29/571225029.db2.gz GWYHXZKNWSHKOV-TZIWHRDSSA-N 1 1 400.906 3.761 50 30 HHEAMO