smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCCCCCC(=O)NCC(C)(C)C[N+](C)(C)CC ZINC000096906267 717141593 /nfs/dbraw/zinc/14/15/93/717141593.db2.gz YNMZVCZNLOEKRA-UHFFFAOYSA-O 1 0 425.766 7.487 1 30 IKEFRO CCCCCCCC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000101505105 717145241 /nfs/dbraw/zinc/14/52/41/717145241.db2.gz LSQWDWIUNKZIPL-ZYWOBBODSA-N 1 0 443.699 7.634 1 30 IKEFRO C[N+]1(CCCc2ccccc2)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000102966319 717146202 /nfs/dbraw/zinc/14/62/02/717146202.db2.gz ZDAXQOZFBLVBPT-ZQMPMARWSA-N 1 0 449.662 6.907 1 30 IKEFRO C[N+]1(CCCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000102966321 717146206 /nfs/dbraw/zinc/14/62/06/717146206.db2.gz ZDAXQOZFBLVBPT-YFMDTEDSSA-N 1 0 449.662 6.907 1 30 IKEFRO CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)OCO2 ZINC000169337916 717156035 /nfs/dbraw/zinc/15/60/35/717156035.db2.gz BXLHBJKJFIKNLE-UHFFFAOYSA-N 1 0 432.713 8.253 1 30 IKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC([C@H]3CC[C@@H]4C[C@@H]5C[C@H]6CC[C@H](O)C[C@H]6[C@@H]5[C@]4(C)[NH2+]3)=CC(C)=C2C1 ZINC000085550043 291394258 /nfs/dbraw/zinc/39/42/58/291394258.db2.gz ZXYMDZNZBSLZHQ-BAANHPNTSA-N 1 0 449.723 6.959 1 30 biogenic,in-vitro IKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC([C@]34CC[C@@H]5C[C@H]6CC[C@H](CCO)[C@@]6(CC3)[C@]5(C)[NH2+]4)=CC(C)=C2C1 ZINC000085550075 291394264 /nfs/dbraw/zinc/39/42/64/291394264.db2.gz UJRANROAICYYSX-CUESJNDWSA-N 1 0 449.723 7.105 1 30 biogenic,in-vitro IKEFRO CC(C)CC[C@@H]1C[C@@H]2C[C@H](C1)Cc1ccc(O)cc1CC#C[C@H]1[C@@H]([NH3+])[C@H]3CC[C@@]21OC3(C)C ZINC000085543253 291397074 /nfs/dbraw/zinc/39/70/74/291397074.db2.gz LNICBRALBDSBLW-AFHAZCDJSA-N 1 0 449.679 5.864 1 30 biogenic,in-vitro IKEFRO CCOc1ccc2c(c1)C(=C(C(Cl)=C(Cl)Cl)[N+](=O)OC(=O)c1ccccc1)N2 ZINC000001659358 562924248 /nfs/dbraw/zinc/92/42/48/562924248.db2.gz UECAWGNWMDRTKD-ULJHMMPZSA-N 1 0 439.682 5.128 1 30 IKEFRO CC(C)[NH+](CCOc1ccc(NC(=NCc2ccccc2)c2ccccc2)cc1)C(C)C ZINC000001853311 562924846 /nfs/dbraw/zinc/92/48/46/562924846.db2.gz KBRWWPRERJKISB-UHFFFAOYSA-N 1 0 429.608 6.243 1 30 IKEFRO C=CCn1cc(C[NH+]2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c(C)n1 ZINC000012297847 562980985 /nfs/dbraw/zinc/98/09/85/562980985.db2.gz UIKPUZFLXMCXPJ-UHFFFAOYSA-N 1 0 432.543 5.034 3 30 IKEFRO C=CC[N@H+](C)CCCCCCOc1ccc2c(c1)[nH]nc2-c1ccc(Br)cc1 ZINC000013519710 562991246 /nfs/dbraw/zinc/99/12/46/562991246.db2.gz XLWAMJXKTDIELH-UHFFFAOYSA-N 1 0 442.401 6.049 1 30 IKEFRO C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[NH+](C)C)[C@@]4(C)CC[C@@H]32)C1=O ZINC000013529641 562991973 /nfs/dbraw/zinc/99/19/73/562991973.db2.gz HZOTXNIDOKRKQY-KQFGCDFKSA-N 1 0 440.672 5.146 1 30 IKEFRO Cc1ccc(NC(=S)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCC[N@H+]5C)c4c3)CC2)cc1 ZINC000013553520 562992879 /nfs/dbraw/zinc/99/28/79/562992879.db2.gz VVZVJSXSPXMKIK-XMMPIXPASA-N 1 0 444.648 5.820 1 30 IKEFRO COc1ccc([C@](C#N)(CCC[NH2+]C2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556921 562993225 /nfs/dbraw/zinc/99/32/25/562993225.db2.gz WSQZZMMEVYWGEL-LJAQVGFWSA-N 1 0 440.587 6.261 1 30 IKEFRO C[N+]1(CCC[C@@H](C#N)c2ccc3ccccc3c2)CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000013802058 563008023 /nfs/dbraw/zinc/00/80/23/563008023.db2.gz BXUUDSFBTQCCKN-LMRVFMMHSA-N 1 0 434.003 6.009 1 30 IKEFRO CC[NH+](CC)CC#CCCC1([C@@](O)(c2ccccc2)C2CCCCC2)SCCCS1 ZINC000013821727 563010095 /nfs/dbraw/zinc/01/00/95/563010095.db2.gz LEWDXVJKQSJMGX-AREMUKBSSA-N 1 0 445.738 6.146 1 30 IKEFRO CC(C)[C@](C#N)(CCC[NH+]1CCN(CCOc2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000022927288 563026077 /nfs/dbraw/zinc/02/60/77/563026077.db2.gz VRAWIBKOWMDZDE-AREMUKBSSA-N 1 0 440.031 5.234 1 30 IKEFRO CCCCCCCC[C@H](O)CN1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000023249182 563027036 /nfs/dbraw/zinc/02/70/36/563027036.db2.gz DAJDDWFJQKPPBN-SANMLTNESA-N 1 0 434.668 5.604 1 30 IKEFRO C=C(CC[NH+]1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 ZINC000023360849 563027121 /nfs/dbraw/zinc/02/71/21/563027121.db2.gz BEEXRDPWWKFYAY-UHFFFAOYSA-N 1 0 426.604 5.514 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)[N@H+](C)CCc2cccc3ccccc32)c1 ZINC000027657570 563045309 /nfs/dbraw/zinc/04/53/09/563045309.db2.gz NLHDHLSWKJLHRY-XMMPIXPASA-N 1 0 433.595 6.354 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@H](C)[NH2+]CCc2cccc(Cl)c2Cl)c1 ZINC000027713540 563045643 /nfs/dbraw/zinc/04/56/43/563045643.db2.gz XARUYIWSLKRYHV-IBGZPJMESA-N 1 0 438.398 6.165 1 30 IKEFRO [NH2+]=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(F)cc1F ZINC000028097439 563050515 /nfs/dbraw/zinc/05/05/15/563050515.db2.gz MTBMFGLKEXFYMH-HSZRJFAPSA-N 1 0 441.485 5.526 1 30 IKEFRO C[NH+](C)CC[C@@H](CNC(=O)Nc1cccc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028115113 563050932 /nfs/dbraw/zinc/05/09/32/563050932.db2.gz PNDYGSWXVABTES-QHCPKHFHSA-N 1 0 430.527 5.221 1 30 IKEFRO [NH2+]=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(Cl)cc1 ZINC000028118296 563051015 /nfs/dbraw/zinc/05/10/15/563051015.db2.gz UEBYNWAHMKBMAT-HSZRJFAPSA-N 1 0 439.950 5.901 1 30 IKEFRO CCCCCC[C@H](C)OC(=O)CC(=O)C[n+]1ccc(C=Cc2cccc3ccccc23)cc1 ZINC000028222002 563051704 /nfs/dbraw/zinc/05/17/04/563051704.db2.gz PWVDOQNTUBABHM-TVXVBNPNSA-N 1 0 444.595 6.159 1 30 IKEFRO C=CC[C@H](c1cn(C(=O)OCC)c2ccccc12)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000028646654 563060794 /nfs/dbraw/zinc/06/07/94/563060794.db2.gz AYWDLLQWPVCOID-HHHXNRCGSA-N 1 0 438.571 6.966 1 30 IKEFRO COc1ccc2c(C)cc(N[C@H]3CC[C@H]([NH2+]Cc4cn(C)c5ccc(C#N)cc45)C3)nc2c1 ZINC000028951175 563069599 /nfs/dbraw/zinc/06/95/99/563069599.db2.gz SUMZVPSCJAYXSU-SFTDATJTSA-N 1 0 439.563 5.038 1 30 IKEFRO CC[N@H+](C)CC#CCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1 ZINC000029336657 563078313 /nfs/dbraw/zinc/07/83/13/563078313.db2.gz ZNECOTHXSXGKOZ-UHFFFAOYSA-N 1 0 425.663 5.224 1 30 IKEFRO COc1ccc(CC[N@H+](C)CCCC(C#N)(c2ccccc2)c2ccccc2)cc1OC ZINC000029395718 563079149 /nfs/dbraw/zinc/07/91/49/563079149.db2.gz KEJJWQZEWFJNNV-UHFFFAOYSA-N 1 0 428.576 5.468 1 30 IKEFRO CCOc1ccc(NC(CSC(=S)N(CC)CC)=[NH+]c2ccc(OC)cc2)cc1 ZINC000031284163 563083211 /nfs/dbraw/zinc/08/32/11/563083211.db2.gz IEIRTQHMYQQWSP-UHFFFAOYSA-N 1 0 431.627 5.596 1 30 IKEFRO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC[NH+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000031900967 563083772 /nfs/dbraw/zinc/08/37/72/563083772.db2.gz MLJQBZBIZKOJSO-GWSARYNTSA-N 1 0 438.656 5.172 1 30 IKEFRO CCCCCCCCC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C ZINC000036187752 563091868 /nfs/dbraw/zinc/09/18/68/563091868.db2.gz OIRVABZCOMKCDZ-FQEVSTJZSA-N 1 0 436.040 5.113 1 30 IKEFRO CCCCCCC[NH2+][C@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036330989 563092934 /nfs/dbraw/zinc/09/29/34/563092934.db2.gz CLXFVMFIGPNKDW-AREMUKBSSA-N 1 0 437.672 7.356 1 30 IKEFRO c1sc2nc3ccccc3n2c1CS/C(NC1CCCCC1)=[NH+]\C1CCCCC1 ZINC000040392126 563099870 /nfs/dbraw/zinc/09/98/70/563099870.db2.gz DZBSPIWZRFQKFV-UHFFFAOYSA-N 1 0 426.655 6.393 1 30 IKEFRO N#CC1(c2ccccc2)C[C@H]2CC[C@@H](C1)[N@H+]2C(c1ccccc1Cl)c1ccccc1Cl ZINC000040395212 563100739 /nfs/dbraw/zinc/10/07/39/563100739.db2.gz BOSGQVHMGISLBE-OIFTYBNWSA-N 1 0 447.409 7.171 1 30 IKEFRO C#CC1=CC[C@@H]([N@H+](CCC)CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1 ZINC000040413632 563101956 /nfs/dbraw/zinc/10/19/56/563101956.db2.gz GOPCNWYYZCPBLJ-MUUNZHRXSA-N 1 0 438.619 6.216 1 30 in-vitro IKEFRO O/N=C1\CC2([NH+]3CCCC3)C[C@H](c3ccc(Cl)cc3)C1[C@@H](c1ccc(Cl)cc1)C2 ZINC000040576300 563105286 /nfs/dbraw/zinc/10/52/86/563105286.db2.gz WCOHEEIZINWFOB-DCLMMKEZSA-N 1 0 429.391 6.339 1 30 IKEFRO O/N=C1\CC2([NH+]3CCCCC3)C[C@H](c3ccc(Cl)cc3)C1[C@@H](c1ccc(Cl)cc1)C2 ZINC000040766680 563106614 /nfs/dbraw/zinc/10/66/14/563106614.db2.gz CKYSOCLMHFBSBC-YOPAUVNUSA-N 1 0 443.418 6.729 1 30 IKEFRO CCCCCCCCCCCCCCCCOC[C@H](C[N+]1(C)CCC(O)CC1)OCC ZINC000042784573 563115675 /nfs/dbraw/zinc/11/56/75/563115675.db2.gz GVLHXOVWNGLPOS-XLQDAESGSA-N 1 0 442.749 6.491 1 30 IKEFRO CCCCCCCCCCCCCCCCOC[C@@H](COCCC[N+](C)(C)C)OC ZINC000042784628 563115743 /nfs/dbraw/zinc/11/57/43/563115743.db2.gz KBFFGJHKQIBKMZ-SANMLTNESA-N 1 0 430.738 6.612 1 30 IKEFRO CCCCCCCCCCCCCCCCCC[NH2+][C@H]1CCc2ccc(OC)cc2C1 ZINC000042923475 563116160 /nfs/dbraw/zinc/11/61/60/563116160.db2.gz IJOJZZRIPHFIBA-NDEPHWFRSA-N 1 0 429.733 8.404 1 30 IKEFRO CCCCCCCCCCCCCCCCC(=O)N1CCC(C2CC[NH+](C)CC2)CC1 ZINC000042964469 563116255 /nfs/dbraw/zinc/11/62/55/563116255.db2.gz VVYDRPCXBVQAOI-UHFFFAOYSA-N 1 0 434.753 7.438 1 30 IKEFRO C=CC(=O)OCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC ZINC000043018435 563117003 /nfs/dbraw/zinc/11/70/03/563117003.db2.gz SEMABYQRAVORTR-UHFFFAOYSA-N 1 0 438.761 8.224 1 30 IKEFRO CCCCCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2 ZINC000043018985 563117049 /nfs/dbraw/zinc/11/70/49/563117049.db2.gz REMJCBLKEGJHMN-CMAULLTDSA-N 1 0 448.674 5.168 1 30 IKEFRO CCCCCCCCCCCCCCCCSC[C@@H](C[N+](C)(C)C)OCCCCC ZINC000043226799 563119771 /nfs/dbraw/zinc/11/97/71/563119771.db2.gz VWRVPJVSJBKIFH-HHHXNRCGSA-N 1 0 444.834 8.483 1 30 IKEFRO CCCCCCCCCCCCOC[C@@H](C[NH3+])OCCCCCCCCCCCC ZINC000043323147 563120040 /nfs/dbraw/zinc/12/00/40/563120040.db2.gz RHRQNMDWDVLSMO-HHHXNRCGSA-N 1 0 427.758 8.189 1 30 IKEFRO CCCCCCCCCCCCOC[C@H](C[NH3+])OCCCCCCCCCCCC ZINC000043323150 563120048 /nfs/dbraw/zinc/12/00/48/563120048.db2.gz RHRQNMDWDVLSMO-MHZLTWQESA-N 1 0 427.758 8.189 1 30 IKEFRO N#CCCN1CC[NH+](Cc2cccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cc3)c2)CC1 ZINC000045201308 563124666 /nfs/dbraw/zinc/12/46/66/563124666.db2.gz QPDAKIJQWAUMPA-UHFFFAOYSA-N 1 0 439.538 5.067 1 30 IKEFRO O=C(C=Cc1ccc(-c2nc3ccccc3[nH]2)cc1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000045210314 563125255 /nfs/dbraw/zinc/12/52/55/563125255.db2.gz WJXSKSNFAKNRSQ-NTCAYCPXSA-N 1 0 436.559 5.864 1 30 IKEFRO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccccc3)[NH2+][C@H](c3ccccc3)[C@@H]2C)n1 ZINC000045283865 563128045 /nfs/dbraw/zinc/12/80/45/563128045.db2.gz TVOVQGIWHXSTQL-QLDCVZNGSA-N 1 0 448.592 5.129 1 30 IKEFRO CCCCCCCC[NH2+]C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2cc(C)ccc21 ZINC000048307316 563134986 /nfs/dbraw/zinc/13/49/86/563134986.db2.gz BKIKZDUQOKPLLA-AREMUKBSSA-N 1 0 425.016 6.847 1 30 IKEFRO CCCCCCCCCCCCS(=O)(=O)N(C)[C@@H]1CC[N@@H+]2CCc3ccccc3[C@@H]2C1 ZINC000049589404 563138936 /nfs/dbraw/zinc/13/89/36/563138936.db2.gz GVZFADGLKSRYNW-RSXGOPAZSA-N 1 0 448.717 5.931 1 30 IKEFRO CCCCCCC[N@@H+]1CC[C@@H](CC[C@H](O)c2ccnc3ccc(OC)cc32)[C@@H](CC)C1 ZINC000049605641 563138988 /nfs/dbraw/zinc/13/89/88/563138988.db2.gz GCXXQAWDVDJDTD-XXAUWVGASA-N 1 0 426.645 6.376 1 30 investigational IKEFRO C=CC[C@H](C(=O)Nc1ccnc2ccc(OC)cc21)C1CC[NH+](CCCCCCC)CC1 ZINC000049626772 563139040 /nfs/dbraw/zinc/13/90/40/563139040.db2.gz WJNICPIGFWDGJR-QHCPKHFHSA-N 1 0 437.628 6.057 1 30 IKEFRO CCCCCCCCCCCCCC[C@@H](c1cccc(OC(=O)N(C)C)c1)[NH+]1CCCC1 ZINC000049777118 563139453 /nfs/dbraw/zinc/13/94/53/563139453.db2.gz BDDMBPBERVCBMH-MHZLTWQESA-N 1 0 444.704 7.975 1 30 IKEFRO CCCCCCCCCCC[NH2+]Cc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O ZINC000049792979 563139851 /nfs/dbraw/zinc/13/98/51/563139851.db2.gz DHTXBFJWNHVAJH-UHFFFAOYSA-N 1 0 439.648 5.558 1 30 IKEFRO CCCCCCCC[NH+]1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1 ZINC000049872121 563140528 /nfs/dbraw/zinc/14/05/28/563140528.db2.gz UJFGKANWPYJECV-UHFFFAOYSA-N 1 0 449.614 7.099 1 30 in-vitro IKEFRO O=C(C=Cc1ccc(-c2nc3ccccc3[nH]2)cc1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000051024011 563140687 /nfs/dbraw/zinc/14/06/87/563140687.db2.gz WJXSKSNFAKNRSQ-QINSGFPZSA-N 1 0 436.559 5.864 1 30 IKEFRO CCCCCCC[N@@H+]1CC[C@@H](CC(=O)Nc2ccnc3ccc(OC)cc32)[C@@H](CC)C1 ZINC000058583145 563145275 /nfs/dbraw/zinc/14/52/75/563145275.db2.gz RJDCZZMMKWWTHF-SFTDATJTSA-N 1 0 425.617 5.891 1 30 IKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1c2ccccc2cc2ccccc21 ZINC000059796696 563146722 /nfs/dbraw/zinc/14/67/22/563146722.db2.gz HQOOXVAFMSWGNO-LJAQVGFWSA-N 1 0 433.680 8.269 1 30 IKEFRO C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H]([NH3+])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000064373339 563152815 /nfs/dbraw/zinc/15/28/15/563152815.db2.gz NQMOWNCSEHPLNR-PGROKZIJSA-N 1 0 441.744 6.964 1 30 IKEFRO CCCCCCCC[n+]1c(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cn2cccnc21 ZINC000066103365 563158559 /nfs/dbraw/zinc/15/85/59/563158559.db2.gz HJXBGVZCEMFRIN-UHFFFAOYSA-N 1 0 429.544 6.225 1 30 IKEFRO N#CC1(c2ccccc2)CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000066262265 563160766 /nfs/dbraw/zinc/16/07/66/563160766.db2.gz GSRSESVCSJPWQJ-UHFFFAOYSA-N 1 0 430.542 6.434 1 30 IKEFRO C/C(=N\OCC[NH+]1CCCCC1)c1ccc(Nc2c3ccoc3nc3ccccc32)cc1 ZINC000072109817 563163238 /nfs/dbraw/zinc/16/32/38/563163238.db2.gz MAHXHKXQMQCDEB-VUTHCHCSSA-N 1 0 428.536 5.951 1 30 IKEFRO CCCCCCCCCCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1 ZINC000072112338 563163417 /nfs/dbraw/zinc/16/34/17/563163417.db2.gz WOLZPRKZWNBGPX-UHFFFAOYSA-N 1 0 431.688 8.114 1 30 IKEFRO N#CCc1ccc(OCCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000095565653 563183320 /nfs/dbraw/zinc/18/33/20/563183320.db2.gz LVYDBMAORPCNMD-UHFFFAOYSA-N 1 0 440.587 5.170 3 30 IKEFRO O=C(Cn1c[n+]([C@H](c2cc3ccccc3o2)c2ccccc2)c2ccccc21)c1ccccc1 ZINC000095590680 563190077 /nfs/dbraw/zinc/19/00/77/563190077.db2.gz AWOUAUWGSGJJHS-PMERELPUSA-N 1 0 443.526 6.196 1 30 IKEFRO COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCC([NH+](C)C)CC3)c(F)c2)c1 ZINC000095593947 563190901 /nfs/dbraw/zinc/19/09/01/563190901.db2.gz KXMSGPHFWCUEMO-UHFFFAOYSA-N 1 0 445.542 5.042 1 30 IKEFRO O=C(c1ccccc1)[C@H](c1ccccc1)[n+]1cn(Cc2cc3ccccc3o2)c2ccccc21 ZINC000096930252 563198728 /nfs/dbraw/zinc/19/87/28/563198728.db2.gz GDIILCKEJDMANW-LJAQVGFWSA-N 1 0 443.526 6.196 1 30 IKEFRO C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc([N+](C)(C)C)cc1 ZINC000062260376 717131895 /nfs/dbraw/zinc/13/18/95/717131895.db2.gz LFBIANRJUBEHEF-PNHLWVRCSA-O 1 0 430.612 5.228 1 30 IKEFRO C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc([N+](C)(C)C)cc1 ZINC000062260373 717131980 /nfs/dbraw/zinc/13/19/80/717131980.db2.gz LFBIANRJUBEHEF-QZLCNWOESA-O 1 0 430.612 5.228 1 30 IKEFRO CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1 ZINC000169337898 717155939 /nfs/dbraw/zinc/15/59/39/717155939.db2.gz UWLMYWJXJWLKFV-UHFFFAOYSA-N 1 0 429.540 9.051 1 30 IKEFRO Cc1cccc(OCc2n(C)c3ccccc3[n+]2CC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c1 ZINC000013305130 524766264 /nfs/dbraw/zinc/76/62/64/524766264.db2.gz UMEWCIAJSNIUJY-SYVJQLTCSA-N 1 0 449.615 5.357 1 30 IKEFRO C[C@@H]1CC[C@@H]2CC3=C(CCC[C@@H]4NC(N)=[NH+]C[C@H]4Cc4ccccc4)C(=O)C[C@@]31C2(C)C ZINC000085549618 560071890 /nfs/dbraw/zinc/07/18/90/560071890.db2.gz OPWOMAWSCCOTBZ-JSUSGGIYSA-N 1 0 433.640 5.034 1 30 biogenic,in-vitro IKEFRO COc1ccc(CC[N@H+](C)CCCC2(C#N)c3ccccc3-c3ccccc32)cc1OC ZINC000001630723 562923371 /nfs/dbraw/zinc/92/33/71/562923371.db2.gz PVQFFRMLRRIZTC-UHFFFAOYSA-N 1 0 426.560 5.449 1 30 IKEFRO CC[N@@H+]1CC[C@@](O)(/C=C/c2ccc(C(C)C)cc2)[C@H](C(=O)C=Cc2ccc(C(C)C)cc2)C1 ZINC000005845842 562945121 /nfs/dbraw/zinc/94/51/21/562945121.db2.gz WZLWYHADODLHEK-IHYZJMHMSA-N 1 0 445.647 6.302 3 30 IKEFRO Cc1c(COc2ccccc2C#N)oc2cccc(OCCC[NH2+]Cc3cccnc3)c12 ZINC000013438518 562986122 /nfs/dbraw/zinc/98/61/22/562986122.db2.gz SQRNJYMMOSEYRI-UHFFFAOYSA-N 1 0 427.504 5.146 1 30 IKEFRO N#Cc1cccc(NC(=O)Nc2ccc(O)cc2C[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000013475872 562988951 /nfs/dbraw/zinc/98/89/51/562988951.db2.gz AUYJORIOBVNNLQ-UHFFFAOYSA-N 1 0 440.547 5.363 1 30 IKEFRO COc1ccc([C@@](C#N)(CCC[N@H+](C)CC23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC ZINC000013556931 562993181 /nfs/dbraw/zinc/99/31/81/562993181.db2.gz CJMMUKHWNFMHEW-YDLSVGCOSA-N 1 0 438.656 6.050 1 30 IKEFRO N#CC(CCC[NH2+]Cc1c2ccccc2cc2ccccc21)(c1ccccc1)c1ccccc1 ZINC000013556952 562993187 /nfs/dbraw/zinc/99/31/87/562993187.db2.gz KOYROLADOMYIJU-UHFFFAOYSA-N 1 0 440.590 7.373 1 30 IKEFRO N#CC(CCC[NH2+]C1c2ccccc2CCc2ccccc21)(c1ccccc1)c1ccccc1 ZINC000013556948 562993223 /nfs/dbraw/zinc/99/32/23/562993223.db2.gz QUMPLAAPEFZGBK-UHFFFAOYSA-N 1 0 442.606 6.754 1 30 IKEFRO COc1ccc([C@](C#N)(CCC[NH2+]C(c2ccccc2)c2ccccc2)C(C)C)cc1OC ZINC000013556912 562993227 /nfs/dbraw/zinc/99/32/27/562993227.db2.gz KTWRVIHCGKMOOU-LJAQVGFWSA-N 1 0 442.603 6.281 1 30 IKEFRO COc1ccc([C@@](C#N)(CCC[NH2+]C(c2ccccc2)c2ccccc2)C(C)C)cc1OC ZINC000013556914 562993234 /nfs/dbraw/zinc/99/32/34/562993234.db2.gz KTWRVIHCGKMOOU-GDLZYMKVSA-N 1 0 442.603 6.281 1 30 IKEFRO COc1ccc([C@@](C#N)(CC#CC[N@H+](C)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC ZINC000013556976 562993276 /nfs/dbraw/zinc/99/32/76/562993276.db2.gz NJQUGYLOUWRRIX-YDLSVGCOSA-N 1 0 434.624 5.415 1 30 IKEFRO N#Cc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2C[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 ZINC000013613246 562998069 /nfs/dbraw/zinc/99/80/69/562998069.db2.gz YYWBSASXGCRFHA-JCYRPKCISA-N 1 0 448.586 5.332 1 30 IKEFRO CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC[N@@H+](C)CC/C=C(/C)CC[C@H]1OC1(C)C ZINC000013650882 562999177 /nfs/dbraw/zinc/99/91/77/562999177.db2.gz QVSSLEUYYYXQOL-FCWWSOEPSA-N 1 0 429.733 8.412 1 30 IKEFRO N#C[C@H](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Br ZINC000013802101 563007990 /nfs/dbraw/zinc/00/79/90/563007990.db2.gz FNJIYBAEJIZIOM-KRWDZBQOSA-N 1 0 447.804 5.473 1 30 IKEFRO C[N@@H+]1C[C@@H]2[C@@H](c3ccc(Cl)nc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1 ZINC000013812946 563009003 /nfs/dbraw/zinc/00/90/03/563009003.db2.gz NITCNTVBKPTKSV-PVTDFJEZSA-N 1 0 425.963 5.725 3 30 IKEFRO C[N@@H+]1C[C@@H]2[C@H](c3ccc(Cl)nc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1 ZINC000013812949 563009008 /nfs/dbraw/zinc/00/90/08/563009008.db2.gz NITCNTVBKPTKSV-IZDNQLBOSA-N 1 0 425.963 5.725 3 30 IKEFRO CC[NH+](CC)CC#CCCC1([C@](O)(c2ccccc2)C2CCCC2)SCCCS1 ZINC000013821721 563010030 /nfs/dbraw/zinc/01/00/30/563010030.db2.gz RXEBVZUXHUCJMA-VWLOTQADSA-N 1 0 431.711 5.756 1 30 IKEFRO C[N@@H+](CC#CCC[C@@](O)(c1ccccc1)C1SCCCS1)CCc1ccccc1 ZINC000013821815 563010176 /nfs/dbraw/zinc/01/01/76/563010176.db2.gz ISOFQCCVDUYCTD-RUZDIDTESA-N 1 0 425.663 5.029 1 30 IKEFRO CC[N@@H+]1CC[C@](O)(/C=C/c2ccc(C(C)C)cc2)[C@@H](C(=O)C=Cc2ccc(C(C)C)cc2)C1 ZINC000016958984 563021277 /nfs/dbraw/zinc/02/12/77/563021277.db2.gz WZLWYHADODLHEK-KUYMQYDUSA-N 1 0 445.647 6.302 3 30 IKEFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(N=[N+]=[N-])ccc21 ZINC000026951430 563038140 /nfs/dbraw/zinc/03/81/40/563038140.db2.gz JAHUHVVHFLBQSP-UHFFFAOYSA-N 1 0 434.481 5.454 1 30 IKEFRO CC(C)([NH3+])C#Cc1ccc(Cl)c(C(=O)c2ccc(Nc3ccc(F)cc3F)nc2)c1 ZINC000027183916 563040287 /nfs/dbraw/zinc/04/02/87/563040287.db2.gz HYEXMDDMDSQCNP-UHFFFAOYSA-N 1 0 425.866 5.077 1 30 IKEFRO N#C[C@@]1(CCC[NH+]2CCC(c3ccccc3)CC2)c2ccccc2CSc2ccccc21 ZINC000027526043 563043276 /nfs/dbraw/zinc/04/32/76/563043276.db2.gz FNFIXSYORXCNOM-LJAQVGFWSA-N 1 0 438.640 6.762 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(CC[C@@H](C)[NH2+]CCc2ccc(OC)c(OC)c2)c1 ZINC000027721013 563045876 /nfs/dbraw/zinc/04/58/76/563045876.db2.gz JQBFQIXHYCRQFZ-JOCHJYFZSA-N 1 0 443.587 5.266 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@H](C)[NH2+]CCc2ccc(Cl)c(Cl)c2)c1 ZINC000027725396 563045931 /nfs/dbraw/zinc/04/59/31/563045931.db2.gz HUCQCKASNHFMAB-IBGZPJMESA-N 1 0 438.398 6.165 1 30 IKEFRO C[NH+](C)CC[C@H](CNC(=O)Nc1cc(F)cc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028115361 563050933 /nfs/dbraw/zinc/05/09/33/563050933.db2.gz PLAWERWMNWXUJO-JOCHJYFZSA-N 1 0 448.517 5.360 1 30 IKEFRO C[NH+](C)CC[C@@H](CNC(=O)Nc1ccc(F)cc1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028116304 563050936 /nfs/dbraw/zinc/05/09/36/563050936.db2.gz BMDHZRHPQPUCQS-QHCPKHFHSA-N 1 0 430.527 5.221 1 30 IKEFRO COc1ccc(-c2nc(N=C(N)[N+]3(C)CCCCC3)sc2-c2ccc(OC)cc2)cc1 ZINC000028223289 563051751 /nfs/dbraw/zinc/05/17/51/563051751.db2.gz PIJNIZLTVZMAMP-UHFFFAOYSA-N 1 0 437.589 5.071 1 30 IKEFRO COc1ccc2c(C)cc(N[C@H]3CC[C@H]([NH2+]Cc4cn(C)c5c4cccc5C#N)C3)nc2c1 ZINC000028951169 563069605 /nfs/dbraw/zinc/06/96/05/563069605.db2.gz KAGSPAMVFIKNMJ-SFTDATJTSA-N 1 0 439.563 5.038 1 30 IKEFRO COc1ccc2c(C)cc(N[C@H]3CC[C@H]([NH2+]Cc4cn(C)c5cc(C#N)ccc45)C3)nc2c1 ZINC000028951165 563069635 /nfs/dbraw/zinc/06/96/35/563069635.db2.gz QCEDAZIPHFXLHP-SFTDATJTSA-N 1 0 439.563 5.038 1 30 IKEFRO Cc1ccc([C@H](C(=O)NCCC[NH+]2CCC(C#N)(c3ccccc3C)CC2)C(C)C)cc1 ZINC000029391344 563078966 /nfs/dbraw/zinc/07/89/66/563078966.db2.gz JKMSDGXSNFPBBL-AREMUKBSSA-N 1 0 431.624 5.107 1 30 IKEFRO O=C1C(c2ccccc2)=C(c2ccccc2)[C@@H]2[C@H]3C[C@@H](C[C@]12[NH+]1CCCC1)c1ccccc13 ZINC000033827597 563084770 /nfs/dbraw/zinc/08/47/70/563084770.db2.gz LILDKNBDBPVLKV-PUFBIHNTSA-N 1 0 431.579 6.306 1 30 IKEFRO CCCCCCCC[C@@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)[NH2+]CCC ZINC000036126879 563091156 /nfs/dbraw/zinc/09/11/56/563091156.db2.gz UVKDPSCLAHIINX-SANMLTNESA-N 1 0 425.657 6.978 1 30 IKEFRO CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](NC(=[NH2+])Nc5ccccc5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000036126822 563091179 /nfs/dbraw/zinc/09/11/79/563091179.db2.gz BFUBGEOPCXZUKU-HCQAUOORSA-N 1 0 447.667 6.258 1 30 IKEFRO C[NH2+][C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1 ZINC000036324419 563092865 /nfs/dbraw/zinc/09/28/65/563092865.db2.gz BGHSMICSHLUMLM-AFLPVOFRSA-N 1 0 449.410 6.475 1 30 IKEFRO CCCCCCCCCCCCCCCCSC[C@@H](C[N+](C)(C)C[C@H](O)CO)OC ZINC000038143146 563096158 /nfs/dbraw/zinc/09/61/58/563096158.db2.gz GQZXLVIWYCWCSJ-LOSJGSFVSA-N 1 0 448.778 5.646 1 30 IKEFRO CCCCCCCCCCCCCCCCOC[C@@H](C[N+]1(CO)CCCCC1)OCC ZINC000038143150 563096259 /nfs/dbraw/zinc/09/62/59/563096259.db2.gz LBMFOJPDPRPLRZ-HHHXNRCGSA-N 1 0 442.749 6.840 1 30 IKEFRO CCCCCCCCCCCC[N+](CC)(CCO)CCCCCCCCCCCC ZINC000038158014 563096857 /nfs/dbraw/zinc/09/68/57/563096857.db2.gz CKFQUIQSFVXUCV-UHFFFAOYSA-N 1 0 426.794 8.657 1 30 IKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@H](COCCCCCC[N+](C)(C)C)C1 ZINC000038157333 563096910 /nfs/dbraw/zinc/09/69/10/563096910.db2.gz ISNWTVUKEYBPQS-NSOVKSMOSA-N 1 0 440.777 7.766 1 30 IKEFRO Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n([C@@H]2CCC[N@@H+](C(C)C)C2)c1-c1ccccc1 ZINC000038360101 563097587 /nfs/dbraw/zinc/09/75/87/563097587.db2.gz WRBMOCXGXBIFTC-DKUDOZJNSA-N 1 0 444.579 5.089 1 30 IKEFRO CC[N@H+](CCO)C(C)(C)C#Cc1ccc2c(c1)snc2-c1ccc(Br)cc1 ZINC000038470060 563097833 /nfs/dbraw/zinc/09/78/33/563097833.db2.gz KHISTYKSRSFTNE-UHFFFAOYSA-N 1 0 443.410 5.170 1 30 IKEFRO Clc1ccc(-c2ccc(C#Cc3ccc(OCC[NH+]4CCCC4)c(Cl)c3)nc2)cc1 ZINC000038732693 563098226 /nfs/dbraw/zinc/09/82/26/563098226.db2.gz DGYRGGYLBSICLJ-UHFFFAOYSA-N 1 0 437.370 5.930 1 30 IKEFRO CC[NH+](CC)CCCNc1nc2c(nc3ccccc3c2Nc2ccc(C#N)cc2)s1 ZINC000040395283 563100706 /nfs/dbraw/zinc/10/07/06/563100706.db2.gz QUELVCWKIDQIBL-UHFFFAOYSA-N 1 0 430.581 5.604 1 30 IKEFRO C=CCN1CN(c2ccccc2)C2(CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000040403082 563101122 /nfs/dbraw/zinc/10/11/22/563101122.db2.gz PBVVKFJYSQAHNK-UHFFFAOYSA-N 1 0 437.587 5.103 1 30 IKEFRO C#CC1=CC[C@H]([N@H+](CCC)CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1 ZINC000040413629 563102003 /nfs/dbraw/zinc/10/20/03/563102003.db2.gz GOPCNWYYZCPBLJ-NDEPHWFRSA-N 1 0 438.619 6.216 1 30 in-vitro IKEFRO C=CC[N@H+](C)CCCCOc1ccc2c(c1)snc2-c1ccc(Br)cc1 ZINC000040420492 563102117 /nfs/dbraw/zinc/10/21/17/563102117.db2.gz PDHRIPJKNGUCJP-UHFFFAOYSA-N 1 0 431.399 6.003 1 30 in-vitro IKEFRO COc1ccc2nc3cc(Cl)ccc3c(NN=Cc3ccc(C[NH+]4CCCC4)cc3)c2c1 ZINC000040575514 563105217 /nfs/dbraw/zinc/10/52/17/563105217.db2.gz CMUANURRDQIZGC-LQKURTRISA-N 1 0 444.966 6.092 1 30 IKEFRO CCCC[NH+]1CCN(C(=S)SCCC(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000040810662 563106897 /nfs/dbraw/zinc/10/68/97/563106897.db2.gz XVVXWQSMGPAVEX-UHFFFAOYSA-N 1 0 437.678 5.322 1 30 IKEFRO O=C(/C=C/c1ccc(OCCCCCCCCCC[NH+]2CCCCC2)cc1)c1ccccc1 ZINC000040918987 563112032 /nfs/dbraw/zinc/11/20/32/563112032.db2.gz VDZMKESYKVVLQP-ZBJSNUHESA-N 1 0 447.663 7.568 1 30 IKEFRO N#CC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 ZINC000040949534 563113706 /nfs/dbraw/zinc/11/37/06/563113706.db2.gz UMLMEOFRHWWPDV-UHFFFAOYSA-N 1 0 437.607 5.714 1 30 IKEFRO CCCCCCCCCCCCCC(=O)Oc1c(OC)cc2cc[nH+]c3ccn(C)c1c23 ZINC000042887840 563115908 /nfs/dbraw/zinc/11/59/08/563115908.db2.gz HALVWHJMODNIMQ-UHFFFAOYSA-N 1 0 438.612 7.342 1 30 IKEFRO CCCCCCCCCCCCCCCCCC[NH2+][C@H]1CCc2cc(OC)ccc2C1 ZINC000042923463 563116142 /nfs/dbraw/zinc/11/61/42/563116142.db2.gz SSCBWNADCCQLEV-NDEPHWFRSA-N 1 0 429.733 8.404 1 30 IKEFRO C[C@@H]1/C(=N/OCc2ccccc2)C[C@@H](c2ccc(Cl)cc2)[NH2+][C@H]1c1ccc(Cl)cc1 ZINC000042924014 563116258 /nfs/dbraw/zinc/11/62/58/563116258.db2.gz SKMMAHRIKRAUSX-JVTBYHNFSA-N 1 0 439.386 6.978 1 30 IKEFRO COc1ccc([C@@H]2C/C(=N\OCc3ccccc3)[C@@H](C)[C@@H](c3ccc(OC)cc3)[NH2+]2)cc1 ZINC000043018133 563117052 /nfs/dbraw/zinc/11/70/52/563117052.db2.gz KSWGDPWSHNQZOJ-UQUBJMTLSA-N 1 0 430.548 5.688 1 30 IKEFRO N#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CC[N@H+](Cc3ccccn3)C2)cc1Cl ZINC000043059244 563117526 /nfs/dbraw/zinc/11/75/26/563117526.db2.gz NNTNLZUSLGNCIJ-QFIPXVFZSA-N 1 0 437.374 5.541 1 30 IKEFRO CCCCCCCCCCCCCCCCOC[C@H](CSCC[N+](C)(C)C)OC ZINC000043226764 563119717 /nfs/dbraw/zinc/11/97/17/563119717.db2.gz LCTPQFUBZKQNDU-RUZDIDTESA-N 1 0 432.779 6.939 1 30 IKEFRO CCCCCCCCCCCCCCCCOC[C@@H](CSCC[N+](C)(C)C)OC ZINC000043226762 563119767 /nfs/dbraw/zinc/11/97/67/563119767.db2.gz LCTPQFUBZKQNDU-VWLOTQADSA-N 1 0 432.779 6.939 1 30 IKEFRO CCCCCCCCCC[N@H+](CC)CCC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1 ZINC000043334984 563120116 /nfs/dbraw/zinc/12/01/16/563120116.db2.gz SMBFBQCAKMPHOS-HSZRJFAPSA-N 1 0 426.667 5.334 1 30 IKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@H](COCCCC[n+]2ccsc2)C1 ZINC000043365844 563120206 /nfs/dbraw/zinc/12/02/06/563120206.db2.gz VZAGCGOQXREEFW-UIOOFZCWSA-N 1 0 438.742 7.329 1 30 IKEFRO CCCCCCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2C)cc1 ZINC000043411876 563120245 /nfs/dbraw/zinc/12/02/45/563120245.db2.gz LKYIIADCSRTDCM-UHFFFAOYSA-O 1 0 439.664 6.521 1 30 IKEFRO CCCCCCCCCC(=O)O[C@H]1C=C[C@@]23CC[N@@H+](C)Cc4ccc(OC)c(c42)O[C@H]3C1 ZINC000043411752 563120266 /nfs/dbraw/zinc/12/02/66/563120266.db2.gz FXWZMLQRSJAVJM-MYIHVTGJSA-N 1 0 441.612 5.542 1 30 IKEFRO CCCCCCCCCCCCCCOc1ccc(CNC(=O)c2cc[n+](C)cc2)cc1 ZINC000043411944 563120331 /nfs/dbraw/zinc/12/03/31/563120331.db2.gz TVLJHAHHUWTBDF-UHFFFAOYSA-O 1 0 439.664 6.521 1 30 IKEFRO C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3[C@@](C)([NH3+])[C@@H](O)CC[C@@]34C)[C@@H]2[C@H]1C ZINC000043569760 563120834 /nfs/dbraw/zinc/12/08/34/563120834.db2.gz YEHBXJGWJYOQBT-CKEFRDIVSA-N 1 0 441.700 5.895 1 30 IKEFRO CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCC ZINC000044247423 563121838 /nfs/dbraw/zinc/12/18/38/563121838.db2.gz SDCDMFJDHKMSJC-XMMPIXPASA-N 1 0 442.705 6.429 1 30 IKEFRO CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCS ZINC000044431400 563122251 /nfs/dbraw/zinc/12/22/51/563122251.db2.gz LVMVPONUHDULIR-UHFFFAOYSA-O 1 0 428.835 9.205 1 30 IKEFRO N#Cc1ccccc1C1CC[NH+](C2CCC(Nc3cc(-c4cccnc4)ccn3)CC2)CC1 ZINC000045191211 563123761 /nfs/dbraw/zinc/12/37/61/563123761.db2.gz BHPSMWSLAYTBQB-UHFFFAOYSA-N 1 0 437.591 5.618 1 30 IKEFRO N#Cc1ccc(C[NH+]2CCC(Oc3ccc(NC(=O)c4ccco4)cc3Cl)CC2)cc1 ZINC000045194711 563124317 /nfs/dbraw/zinc/12/43/17/563124317.db2.gz MOQJEOPNSJAIES-UHFFFAOYSA-N 1 0 435.911 5.100 1 30 IKEFRO Cc1ccccc1C1CC[NH+](C2CCC(NC(=O)/C=C/c3ccc(C#N)cc3)CC2)CC1 ZINC000045229994 563126129 /nfs/dbraw/zinc/12/61/29/563126129.db2.gz ZKGMBMNHWIQGFC-XNTDXEJSSA-N 1 0 427.592 5.187 1 30 IKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(C[NH+]3CCCC3)ccc2o1 ZINC000045254505 563127007 /nfs/dbraw/zinc/12/70/07/563127007.db2.gz USYSUTGHQKSLCI-UHFFFAOYSA-N 1 0 447.542 6.496 1 30 IKEFRO COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(C[N@H+](C)Cc3ccccc3)cc1)CC2 ZINC000045392596 563134139 /nfs/dbraw/zinc/13/41/39/563134139.db2.gz FAQJAADRJNDSJQ-BUVRLJJBSA-N 1 0 427.544 5.548 1 30 IKEFRO CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCC[N@H+](Cc2ccc(/C=C/C(=O)NO)cc2F)C1 ZINC000049068921 563137608 /nfs/dbraw/zinc/13/76/08/563137608.db2.gz ILQPFWGPYWQTHJ-RPAADVPWSA-N 1 0 449.570 5.503 1 30 IKEFRO CCCCCCCCCCCCCCCCc1ccc(NC(=O)C2(C(N)=[NH2+])CC2)cc1 ZINC000049781181 563139526 /nfs/dbraw/zinc/13/95/26/563139526.db2.gz FLUAGLPQWHGETG-UHFFFAOYSA-N 1 0 427.677 7.365 1 30 IKEFRO CCCCCCCCCCCCCC[C@H](c1cccc(OC(=O)N(C)C)c1)[NH+]1CCCC1 ZINC000049777119 563139532 /nfs/dbraw/zinc/13/95/32/563139532.db2.gz BDDMBPBERVCBMH-HHHXNRCGSA-N 1 0 444.704 7.975 1 30 IKEFRO C1=C(CS/C(NC2CCCCCCC2)=[NH+]\C2CCCCCCC2)N2CCN=C2S1 ZINC000049841346 563140433 /nfs/dbraw/zinc/14/04/33/563140433.db2.gz XPJOLOSQHLCVQV-UHFFFAOYSA-N 1 0 434.719 6.151 1 30 IKEFRO CCCCCCCC(=O)Oc1c(OC)ccc2cc3[n+](cc21)CCc1cc2c(cc1-3)OCO2 ZINC000058576029 563144869 /nfs/dbraw/zinc/14/48/69/563144869.db2.gz BJYULTNTABROEU-UHFFFAOYSA-N 1 0 448.539 5.354 1 30 IKEFRO C/C(=N\OCC[NH+]1CCCC1)c1ccc(Nc2c3c(Cl)coc3nc3ccccc32)cc1 ZINC000072109827 563163221 /nfs/dbraw/zinc/16/32/21/563163221.db2.gz FYGOBSPQJOZIEQ-STBIYBPSSA-N 1 0 448.954 6.214 1 30 IKEFRO N#Cc1cc(N2CCC([NH2+][C@@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)ccc1F ZINC000072185367 563168070 /nfs/dbraw/zinc/16/80/70/563168070.db2.gz PUKDCBQBWIYUFD-DEOSSOPVSA-N 1 0 438.909 5.233 1 30 IKEFRO CCCCCCCCCCCCCCCC[n+]1nn(C)c2c1C(=O)c1ccccc1C2=O ZINC000073140422 563168866 /nfs/dbraw/zinc/16/88/66/563168866.db2.gz WGXYWHLPSALFHC-UHFFFAOYSA-N 1 0 438.636 5.964 1 30 IKEFRO C/C(=N\OC(=O)c1ccc[n+](C)c1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084672572 563175665 /nfs/dbraw/zinc/17/56/65/563175665.db2.gz WHENTTWJQBNTFT-INZXGHKPSA-N 1 0 449.615 5.192 1 30 IKEFRO COc1cc2c(cc1OCCCCCC[NH+]1CCCCC1)C(=O)/C(=C\c1ccncc1)C2 ZINC000084714246 563177914 /nfs/dbraw/zinc/17/79/14/563177914.db2.gz FDRDMTUUHLPPGY-QJOMJCCJSA-N 1 0 434.580 5.338 1 30 IKEFRO O=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1ccc(-c2ccccc2)cc1 ZINC000084741378 563179076 /nfs/dbraw/zinc/17/90/76/563179076.db2.gz TXTHIANAENZDDR-KDJFERLWSA-N 1 0 431.495 5.965 1 30 IKEFRO CO[C@@H]1Cc2cc(-c3ccc(C#N)cc3)sc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000095556954 563181593 /nfs/dbraw/zinc/18/15/93/563181593.db2.gz NCENPAJIYWETJA-DEOSSOPVSA-N 1 0 430.573 5.323 1 30 IKEFRO CO[C@H]1Cc2cc(-c3ccc(C#N)cc3)sc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000095556955 563181633 /nfs/dbraw/zinc/18/16/33/563181633.db2.gz NCENPAJIYWETJA-XMMPIXPASA-N 1 0 430.573 5.323 1 30 IKEFRO CCc1n(CC(=O)c2ccc(F)cc2)cc[n+]1[C@H](c1cc2ccccc2o1)c1ccccc1 ZINC000095586035 563189043 /nfs/dbraw/zinc/18/90/43/563189043.db2.gz ZKMXCKSKNSYCGZ-NDEPHWFRSA-N 1 0 439.510 5.744 1 30 IKEFRO CC[C@@H]1/C(=N/OC(=O)Oc2ccccc2)C[C@@H](c2ccccc2)[N@@H+](C)[C@H]1c1ccccc1 ZINC000096942028 563200427 /nfs/dbraw/zinc/20/04/27/563200427.db2.gz DWLYNXUJULCJPZ-MBRAPHETSA-N 1 0 428.532 6.402 1 30 IKEFRO CCOC(=O)C1=C(c2ccccc2)c2ccc(OCC=Cc3ccccc3)cc2C1[N+](C)=O ZINC000101141136 581098322 /nfs/dbraw/zinc/09/83/22/581098322.db2.gz JNEKKRPEDXNPKN-BRCFUMFKSA-N 1 0 439.511 5.087 1 30 IKEFRO N#Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cc1 ZINC000103279981 717146646 /nfs/dbraw/zinc/14/66/46/717146646.db2.gz VDTLYHQPNZLFMJ-XCCMJPSHSA-N 1 0 445.627 5.480 1 30 IKEFRO CCCCCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 ZINC000261178922 717179477 /nfs/dbraw/zinc/17/94/77/717179477.db2.gz VOYFIXGQWBFAOU-YALZGCRRSA-N 1 0 442.796 9.443 1 30 IKEFRO CC1(C)O[C@@]23CC[C@@H]1[C@H]([NH3+])[C@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@@H]3CC2(CCCC2)C1 ZINC000085543126 291399565 /nfs/dbraw/zinc/39/95/65/291399565.db2.gz OXAKJVWJYGRUDJ-ZLFLTBTBSA-N 1 0 433.636 5.372 1 30 biogenic,in-vitro IKEFRO CCCCCC/C=C\CCC[C@H](C[NH2+]C)[C@H](CC[NH3+])[C@H](CCc1ccccc1)CC(=O)[O-] ZINC000085505868 291402020 /nfs/dbraw/zinc/40/20/20/291402020.db2.gz OOROVXULOZWVFP-OYSZWSPVSA-N 1 0 444.704 6.208 1 30 biogenic,in-vitro IKEFRO CC(C)=CC(=O)NC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[NH+](C)C)[C@@]4(C)CC[C@@H]32)C1=O ZINC000138112754 519396187 /nfs/dbraw/zinc/39/61/87/519396187.db2.gz FPBGDMGTAHIUMI-ULXDPTIJSA-N 1 0 440.672 5.351 1 30 IKEFRO CCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1 ZINC000072137573 520003951 /nfs/dbraw/zinc/00/39/51/520003951.db2.gz RIEYMXYSURCKFW-UHFFFAOYSA-O 1 0 445.715 9.107 1 30 IKEFRO Cc1cccc(OCc2n(C)c3ccccc3[n+]2CC(=O)O[C@H]2C[C@H](C)CC[C@@H]2C(C)C)c1 ZINC000013305124 524765763 /nfs/dbraw/zinc/76/57/63/524765763.db2.gz UMEWCIAJSNIUJY-HNVPCBRESA-N 1 0 449.615 5.357 1 30 IKEFRO C[N+]1(CCC[C@H](C#N)c2ccc3ccccc3c2)CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000003981924 562940334 /nfs/dbraw/zinc/94/03/34/562940334.db2.gz BXUUDSFBTQCCKN-YIOUDBMRSA-N 1 0 434.003 6.009 1 30 IKEFRO O=C1N/C(=N\C2CCCCC2)C2(CC[NH+](CCc3ccccc3)CC2)N1c1ccccc1 ZINC000005941801 562945490 /nfs/dbraw/zinc/94/54/90/562945490.db2.gz MWZFGYZICCREFL-UHFFFAOYSA-N 1 0 430.596 5.025 1 30 IKEFRO Fc1ccc(N(CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CC[NH2+]CC2)cc1 ZINC000013437284 562985998 /nfs/dbraw/zinc/98/59/98/562985998.db2.gz FGBCKWDHROIUKV-UHFFFAOYSA-N 1 0 448.426 6.055 1 30 IKEFRO Cc1c(COc2ccc(C#N)cc2)oc2cccc(OCCC[NH2+]Cc3cccnc3)c12 ZINC000013438521 562986152 /nfs/dbraw/zinc/98/61/52/562986152.db2.gz OSAYRUAPWAQEJW-UHFFFAOYSA-N 1 0 427.504 5.146 1 30 IKEFRO N#Cc1ccc(C[NH+]2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013494212 562990958 /nfs/dbraw/zinc/99/09/58/562990958.db2.gz BPPCESTVOKDZOZ-UHFFFAOYSA-N 1 0 446.541 6.245 1 30 IKEFRO C=CC[N@@H+](C)C/C=C/COc1ccc(-c2nsc3cc(Br)ccc32)cc1 ZINC000013519693 562991221 /nfs/dbraw/zinc/99/12/21/562991221.db2.gz INIICDJWFWGRPP-SNAWJCMRSA-N 1 0 429.383 5.779 1 30 IKEFRO C=CC[N@H+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1 ZINC000013519683 562991292 /nfs/dbraw/zinc/99/12/92/562991292.db2.gz RNTIMLQORXMWOI-UHFFFAOYSA-N 1 0 430.386 5.737 1 30 IKEFRO COc1ccc(CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1 ZINC000013601061 562996736 /nfs/dbraw/zinc/99/67/36/562996736.db2.gz YQDDNXJWJDQWEC-WGOQTCKBSA-N 1 0 430.355 5.473 1 30 IKEFRO C[NH2+]CC[C@@H](NC(=S)Nc1ccc(N=Nc2ccc(N(C)C)cc2)cc1)c1ccccc1 ZINC000013799663 563007562 /nfs/dbraw/zinc/00/75/62/563007562.db2.gz MMNRBCQRTTZZHX-LYEHBBOLSA-N 1 0 446.624 6.217 1 30 IKEFRO N#CC(CCC[NH+]1CCC(O)(c2ccc(F)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000013802022 563007883 /nfs/dbraw/zinc/00/78/83/563007883.db2.gz KWLNONKLAYNCDH-UHFFFAOYSA-N 1 0 428.551 5.399 1 30 IKEFRO N#Cc1ccc(OCCC[NH+]2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013824966 563010398 /nfs/dbraw/zinc/01/03/98/563010398.db2.gz SATPTBATSJDWCT-UHFFFAOYSA-N 1 0 446.541 6.149 1 30 IKEFRO C=C(C)C[N@H+]1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@@H](C)C1 ZINC000013862307 563013008 /nfs/dbraw/zinc/01/30/08/563013008.db2.gz LDLWBLOQKIBSDP-WXVAWEFUSA-N 1 0 449.639 5.602 1 30 IKEFRO CC[N@@H+]1CC[C@@](O)(/C=C/c2ccc(Cl)cc2)[C@@H](C(=O)C=Cc2ccc(Cl)cc2)C1 ZINC000013912513 563013943 /nfs/dbraw/zinc/01/39/43/563013943.db2.gz PYGIJQFAQRQZHN-GHDXQQFFSA-N 1 0 430.375 5.362 1 30 IKEFRO C[NH+](C)CCOc1ccc(/C(=C(/CCCC#N)c2ccccc2)c2ccc(O)cc2)cc1 ZINC000014978651 563017270 /nfs/dbraw/zinc/01/72/70/563017270.db2.gz HZWPCGJKFLEGFZ-DQSJHHFOSA-N 1 0 426.560 5.986 1 30 IKEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccccc21 ZINC000016423853 563020878 /nfs/dbraw/zinc/02/08/78/563020878.db2.gz GHCHPKUPRWVVTJ-LQTXRJQHSA-N 1 0 432.951 5.683 1 30 IKEFRO CCCC[NH+](CCCC)CCOc1ccc(NC(=Nc2ccccc2)c2ccccc2)cc1 ZINC000027192239 563040395 /nfs/dbraw/zinc/04/03/95/563040395.db2.gz CCEAEDHPRLVVGB-UHFFFAOYSA-N 1 0 443.635 7.158 1 30 IKEFRO CCc1cccc(N(C)C(=[NH2+])Nc2cc(SC)cc(C(F)(F)F)c2Br)c1 ZINC000027428204 563042315 /nfs/dbraw/zinc/04/23/15/563042315.db2.gz HNEFAYIFNSJNPC-UHFFFAOYSA-N 1 0 446.336 5.835 1 30 IKEFRO N#C[C@@H](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1C(F)(F)F ZINC000027525704 563043303 /nfs/dbraw/zinc/04/33/03/563043303.db2.gz ZXQCBPIZIWFKID-QGZVFWFLSA-N 1 0 436.905 5.730 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)[NH2+]CCc2cccc(Cl)c2Cl)c1 ZINC000027713536 563045646 /nfs/dbraw/zinc/04/56/46/563045646.db2.gz XARUYIWSLKRYHV-LJQANCHMSA-N 1 0 438.398 6.165 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@H](C)[N@H+](C)CCc2cc(OC)cc(OC)c2)c1 ZINC000027718621 563045803 /nfs/dbraw/zinc/04/58/03/563045803.db2.gz RPGHLDARQPFWHS-QFIPXVFZSA-N 1 0 443.587 5.218 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)[N@H+](C)Cc2ccc(OC)c(OC)c2)c1 ZINC000027731226 563046168 /nfs/dbraw/zinc/04/61/68/563046168.db2.gz GZQZLIKIDNUHEL-OAQYLSRUSA-N 1 0 429.560 5.175 1 30 IKEFRO CCOc1ccc(N/C(CSC(=S)N(CC)CC)=[NH+]/c2ccc(OCC)cc2)cc1 ZINC000027768923 563047073 /nfs/dbraw/zinc/04/70/73/563047073.db2.gz MYFYXBKMVQWMLB-UHFFFAOYSA-N 1 0 445.654 5.986 1 30 IKEFRO CC1(CCCCCC/[NH+]=C\N2CCC(C(c3ccccc3)c3ccccc3)CC2)OCCO1 ZINC000028003335 563049380 /nfs/dbraw/zinc/04/93/80/563049380.db2.gz REGDQFLMEUPLNG-KRUMMXJUSA-N 1 0 448.651 6.272 1 30 IKEFRO C[NH+](C)CC[C@H](CNC(=O)Nc1ccc(Cl)cc1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028102606 563050620 /nfs/dbraw/zinc/05/06/20/563050620.db2.gz BEEFHERHLUAGIW-HSZRJFAPSA-N 1 0 446.982 5.736 1 30 IKEFRO C[NH+](C)CC[C@H](CNC(=O)Nc1ccc(F)cc1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028116311 563050923 /nfs/dbraw/zinc/05/09/23/563050923.db2.gz BMDHZRHPQPUCQS-HSZRJFAPSA-N 1 0 430.527 5.221 1 30 IKEFRO N#Cc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2C[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000028113861 563050926 /nfs/dbraw/zinc/05/09/26/563050926.db2.gz SMTRGPNBXDCVFA-AZGAKELHSA-N 1 0 430.596 5.193 1 30 IKEFRO C[NH+](C)CC[C@@H](CNC(=O)Nc1cccc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028112934 563050929 /nfs/dbraw/zinc/05/09/29/563050929.db2.gz VIBIQBCOLRUYES-QHCPKHFHSA-N 1 0 446.982 5.736 1 30 IKEFRO COc1ccc(C(=O)/C=C/c2cc(-c3cc(C)cc(C)c3)ccc2OCC[NH+](C)C)c(F)c1 ZINC000028473470 563055648 /nfs/dbraw/zinc/05/56/48/563055648.db2.gz KDUJQPAUJAOPJP-UXBLZVDNSA-N 1 0 447.550 5.955 1 30 IKEFRO COc1cc(OC)c(C2CC[NH+](C)CC2)cc1C(=O)/C=C/c1ccc(C(F)(F)F)cc1 ZINC000028871145 563067524 /nfs/dbraw/zinc/06/75/24/563067524.db2.gz GWUGANZUWOYRPC-RMKNXTFCSA-N 1 0 433.470 5.428 1 30 IKEFRO N#Cc1cccc(NC(=O)NCCC[N@H+]2CCC[C@H](Cc3ccc(C(F)(F)F)cc3)C2)c1 ZINC000029390532 563078823 /nfs/dbraw/zinc/07/88/23/563078823.db2.gz PNDYVSXOBJDAPK-HXUWFJFHSA-N 1 0 444.501 5.043 1 30 IKEFRO C[C@@H]1CCCC[C@@H]1[N@H+](C)C1CCN(CCCNC(=O)C=Cc2ccccc2Cl)CC1 ZINC000034145480 563085617 /nfs/dbraw/zinc/08/56/17/563085617.db2.gz FLDUIORQSZUCFH-DSDZLBHNSA-N 1 0 432.052 5.675 1 30 IKEFRO CCCCCCCC[C@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)[NH2+]CCC ZINC000036126880 563091181 /nfs/dbraw/zinc/09/11/81/563091181.db2.gz UVKDPSCLAHIINX-AREMUKBSSA-N 1 0 425.657 6.978 1 30 IKEFRO Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1[C@@H]1CCC[N@@H+](C(C)C)C1 ZINC000036426201 563095212 /nfs/dbraw/zinc/09/52/12/563095212.db2.gz KSLVMNXIUJBLMD-DKUDOZJNSA-N 1 0 444.579 5.089 1 30 IKEFRO CCCCCCCCCCCCCCCCOC[C@H](C[N+]1(CO)CCCCC1)OCC ZINC000038143151 563096248 /nfs/dbraw/zinc/09/62/48/563096248.db2.gz LBMFOJPDPRPLRZ-MHZLTWQESA-N 1 0 442.749 6.840 1 30 IKEFRO N#Cc1cncc(-c2cccc(OCC[NH+]3CCCCC3)c2)c1Nc1cccc2[nH]ccc21 ZINC000040394572 563100437 /nfs/dbraw/zinc/10/04/37/563100437.db2.gz WMEKLMVCWRPPGA-UHFFFAOYSA-N 1 0 437.547 5.710 1 30 IKEFRO C/C(=N/OC(=O)c1ccccc1)c1ccc2c(c1)N(CCC[NH+](C)C)c1ccccc1S2 ZINC000040723503 563106086 /nfs/dbraw/zinc/10/60/86/563106086.db2.gz JBGBGBNLTOVQIX-DIBXZPPDSA-N 1 0 445.588 5.822 1 30 IKEFRO CCCCCCCCCCCCCCCCOC[C@H](COCCCC[N+](C)(C)C)OC ZINC000042784619 563115660 /nfs/dbraw/zinc/11/56/60/563115660.db2.gz UOYPPZNKMNMHAX-HHHXNRCGSA-N 1 0 444.765 7.002 1 30 IKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](C[N+](C)(C)CCCO)O1 ZINC000042784490 563115687 /nfs/dbraw/zinc/11/56/87/563115687.db2.gz PUDGBVUURNRPRN-FTJBHMTQSA-N 1 0 428.722 6.448 1 30 IKEFRO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)C/C(=N\OCc3ccccc3)[C@H]2C)cc1 ZINC000043018127 563116890 /nfs/dbraw/zinc/11/68/90/563116890.db2.gz KSWGDPWSHNQZOJ-DKKWOCGZSA-N 1 0 430.548 5.688 1 30 IKEFRO CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C ZINC000043242127 563119760 /nfs/dbraw/zinc/11/97/60/563119760.db2.gz HEUFFCPFOCKEIT-HSZRJFAPSA-N 1 0 428.678 5.895 1 30 IKEFRO CCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC ZINC000043260224 563119770 /nfs/dbraw/zinc/11/97/70/563119770.db2.gz WVWUFTOQKMCQMH-XMMPIXPASA-N 1 0 442.705 6.429 1 30 IKEFRO CCCCCCCCCCCCCCCCCCOC[C@H](O)COCCC[N+](C)(C)C ZINC000043322312 563120032 /nfs/dbraw/zinc/12/00/32/563120032.db2.gz GVKQIFSKFURTGJ-MHZLTWQESA-N 1 0 444.765 6.738 1 30 IKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@@H](COCCCC[n+]2ccsc2)C1 ZINC000043365837 563120210 /nfs/dbraw/zinc/12/02/10/563120210.db2.gz VZAGCGOQXREEFW-CLJLJLNGSA-N 1 0 438.742 7.329 1 30 IKEFRO C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3[C@@](C)([NH3+])[C@H](O)CC[C@@]34C)[C@@H]2[C@H]1C ZINC000044156937 563121734 /nfs/dbraw/zinc/12/17/34/563121734.db2.gz YEHBXJGWJYOQBT-SCAZYLHSSA-N 1 0 441.700 5.895 1 30 IKEFRO CCCCCCCCCCCCCCCCOC[C@@H](C[N+](CC)(CC)CC)OCC ZINC000044324318 563121905 /nfs/dbraw/zinc/12/19/05/563121905.db2.gz RXYCHGYHBICALQ-HHHXNRCGSA-N 1 0 428.766 7.766 1 30 IKEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(/C=C/c2ccc(F)cc2)nc2ccc(OC)cc21 ZINC000045194124 563124145 /nfs/dbraw/zinc/12/41/45/563124145.db2.gz JRIHJDYEAGXVHI-MGULTTEXSA-N 1 0 444.550 5.483 1 30 IKEFRO N#Cc1ccc(C[N@H+]2CC[C@@H](Oc3ccc(NC(=O)c4cccs4)cc3Cl)C2)cc1 ZINC000045195790 563124493 /nfs/dbraw/zinc/12/44/93/563124493.db2.gz ZTRCILMQGAMYBL-LJQANCHMSA-N 1 0 437.952 5.179 1 30 IKEFRO N#CCCN1CC[NH+](Cc2ccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)s3)cc2)CC1 ZINC000045201419 563124674 /nfs/dbraw/zinc/12/46/74/563124674.db2.gz GRTQJAGAKGVWBC-UHFFFAOYSA-N 1 0 445.567 5.129 1 30 IKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(C[NH+]2CCSCC2)o1 ZINC000045316742 563129846 /nfs/dbraw/zinc/12/98/46/563129846.db2.gz JTUGJZFQRMCZQW-UHFFFAOYSA-N 1 0 429.549 5.295 1 30 IKEFRO CCCCCCCCCCCCCCCC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000049761801 563139254 /nfs/dbraw/zinc/13/92/54/563139254.db2.gz BFGCYYVKJZKPTQ-UHFFFAOYSA-N 1 0 428.705 7.249 1 30 IKEFRO CCCCCCCCCCCCCCCCNC(=O)C[NH2+]Cc1ccc(NC(C)=O)cc1 ZINC000049762201 563139321 /nfs/dbraw/zinc/13/93/21/563139321.db2.gz XRUUHCKHTFENGM-UHFFFAOYSA-N 1 0 445.692 6.332 1 30 IKEFRO CCCCCCCCCCCCCCCCc1ccc(C(=O)NC2(C(N)=[NH2+])CC2)cc1 ZINC000049781392 563139523 /nfs/dbraw/zinc/13/95/23/563139523.db2.gz MSTAHTJRAFHBKC-UHFFFAOYSA-N 1 0 427.677 6.909 1 30 IKEFRO CCCCCCCCC[NH2+][C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C[C@@H]1O ZINC000049881614 563140651 /nfs/dbraw/zinc/14/06/51/563140651.db2.gz HLZCNXLKXTWEKT-SMNCUOCCSA-N 1 0 433.721 6.070 1 30 IKEFRO O=C(Nc1ccccc1)O/N=C(/[C@H](C[NH+]1CCCCC1)C1CCCCC1)C1CCCCC1 ZINC000058534132 563143967 /nfs/dbraw/zinc/14/39/67/563143967.db2.gz BITSZYHTCSZNBS-BFFRAMDSSA-N 1 0 439.644 6.854 1 30 IKEFRO CCCCCCCCCCCCCCCNc1c2cc(OC)ccc2[nH+]c2c1CCCC2 ZINC000064539927 563155150 /nfs/dbraw/zinc/15/51/50/563155150.db2.gz HGYOVORBHDDYLB-UHFFFAOYSA-N 1 0 438.700 8.625 1 30 IKEFRO C=CCOc1ccc([C@@H]2[NH2+][C@H](c3ccc(OCC=C)cc3)[C@@H]3CCC[C@H]2C3=NOC)cc1 ZINC000071330073 563162458 /nfs/dbraw/zinc/16/24/58/563162458.db2.gz YZTRRYCEIWZQDD-FATVKVNYSA-N 1 0 432.564 5.621 1 30 IKEFRO CC[NH+](CC)CCCNc1cc(-c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3n21 ZINC000072109692 563163248 /nfs/dbraw/zinc/16/32/48/563163248.db2.gz MDRJIRNSWJYPGQ-UHFFFAOYSA-N 1 0 431.971 5.823 1 30 IKEFRO [NH3+]Cc1sc2cc(C#Cc3ccc4c(c3)CN(CC(F)(F)F)CC4)ccc2c1Cl ZINC000072141373 563164635 /nfs/dbraw/zinc/16/46/35/563164635.db2.gz YGIVAOFFOBBXPS-UHFFFAOYSA-N 1 0 434.914 5.334 1 30 IKEFRO N#Cc1ccccc1OC1CC[NH+]([C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072184771 563167853 /nfs/dbraw/zinc/16/78/53/563167853.db2.gz DITBHDFXZUXJCA-DEOSSOPVSA-N 1 0 437.465 5.605 1 30 IKEFRO N#Cc1ccccc1OC1CC[NH+]([C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072184772 563167895 /nfs/dbraw/zinc/16/78/95/563167895.db2.gz DITBHDFXZUXJCA-XMMPIXPASA-N 1 0 437.465 5.605 1 30 IKEFRO O=C(Cn1cc[n+]([C@H](c2cc3ccccc3o2)c2ccccc2)c1)c1ccc2ccccc2c1 ZINC000095587243 563189342 /nfs/dbraw/zinc/18/93/42/563189342.db2.gz MDAFFGYMJITHJV-PMERELPUSA-N 1 0 443.526 6.196 1 30 IKEFRO CCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc([N+](C)(C)C)cc1 ZINC000095598629 563192250 /nfs/dbraw/zinc/19/22/50/563192250.db2.gz DFZDMHBVKLBMCC-UHFFFAOYSA-O 1 0 445.756 8.864 1 30 IKEFRO CCCCCCCCn1cc(C[NH+](CC)CC)c2cc(-c3ccc(N(C)C)nc3)ccc21 ZINC000096258404 563196557 /nfs/dbraw/zinc/19/65/57/563196557.db2.gz AESUMZVPDCXARG-UHFFFAOYSA-N 1 0 434.672 6.972 1 30 IKEFRO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)[C@H](C)C(=NOCc3ccccc3)[C@H]2C)cc1 ZINC000096903178 563197531 /nfs/dbraw/zinc/19/75/31/563197531.db2.gz ZFHATFITEXXCIG-UYZPOPDZSA-N 1 0 444.575 5.934 1 30 IKEFRO COc1ccc([C@H]2CC(=NOC(=O)c3ccccc3)C[C@H](c3ccc(OC)cc3)[NH+]2C)cc1 ZINC000096931370 563198716 /nfs/dbraw/zinc/19/87/16/563198716.db2.gz SILCZTYZPXIOQA-CLJLJLNGSA-N 1 0 444.531 5.425 1 30 IKEFRO CCCCCCCCn1c2ccccc2c(=O)cc1-c1cc[n+](CCCCCCCC)cc1 ZINC000096934978 563199405 /nfs/dbraw/zinc/19/94/05/563199405.db2.gz NKUHJKKWZIKHBN-UHFFFAOYSA-N 1 0 447.687 7.677 1 30 IKEFRO CC(C)(C)C1CCC(NC(=[NH+]C2CCCCC2)SCC2=CSC3=NCCN23)CC1 ZINC000049538466 581091760 /nfs/dbraw/zinc/09/17/60/581091760.db2.gz ARVJDGCNDRWPJH-UHFFFAOYSA-N 1 0 434.719 5.863 1 30 IKEFRO C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc([N+](C)(C)C)cc1 ZINC000062260374 717131970 /nfs/dbraw/zinc/13/19/70/717131970.db2.gz LFBIANRJUBEHEF-ZIUUJSQJSA-O 1 0 430.612 5.228 1 30 IKEFRO C[N+]1(CCC2CCCCC2)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000084596630 717136201 /nfs/dbraw/zinc/13/62/01/717136201.db2.gz JGZPNRUKZCVELA-RFVOFRRRSA-N 1 0 441.683 7.244 1 30 IKEFRO C[N+]1(CC2CCCCC2)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000034444701 717124810 /nfs/dbraw/zinc/12/48/10/717124810.db2.gz GGNDUWYQTLHUAY-XZPWTZNTSA-N 1 0 427.656 6.854 1 30 IKEFRO CCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(Cc2ccccc2)CC1 ZINC000072105190 717133562 /nfs/dbraw/zinc/13/35/62/717133562.db2.gz OWWVHCZPBHFKQZ-UHFFFAOYSA-N 1 0 429.713 6.957 1 30 IKEFRO C[N+]1(CC2CCCCC2)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000101504996 717144947 /nfs/dbraw/zinc/14/49/47/717144947.db2.gz GGNDUWYQTLHUAY-HXNVKZSRSA-N 1 0 427.656 6.854 1 30 IKEFRO CCCCCCCCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 ZINC000254135327 717170302 /nfs/dbraw/zinc/17/03/02/717170302.db2.gz ZMZIAYGICWCWMU-FBSWEULCSA-N 1 0 428.725 8.303 1 30 IKEFRO CCCCCCCCCCCCCC(=O)N1CCC[N@+](C)(Cc2ccc(F)cc2)CC1 ZINC000299844830 717181524 /nfs/dbraw/zinc/18/15/24/717181524.db2.gz QUJHUWQJRNRKRE-PMERELPUSA-N 1 0 433.676 6.706 1 30 IKEFRO C[NH2+]C[C@H](CCCCCC(=O)C=C(O)C=Cc1ccc(O)c(OC)c1)CCCC(C)C ZINC000085630810 291404950 /nfs/dbraw/zinc/40/49/50/291404950.db2.gz CRLMJWIVLAYVQR-UVEFMEQMSA-N 1 0 431.617 5.555 1 30 biogenic,in-vitro IKEFRO C=CC[C@H]1C(=O)N(CC[NH+](C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1 ZINC000003797441 562938107 /nfs/dbraw/zinc/93/81/07/562938107.db2.gz NNPLWRUDJVFIJN-UXHICEINSA-N 1 0 446.513 5.141 1 30 IKEFRO C=C(C)c1ccc(C[NH+]2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000013472268 562987982 /nfs/dbraw/zinc/98/79/82/562987982.db2.gz CBTZWAGMSGXAIF-UHFFFAOYSA-N 1 0 425.616 7.128 1 30 IKEFRO N#Cc1cccc(NC(=O)NCc2ccccc2C[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000013475885 562988961 /nfs/dbraw/zinc/98/89/61/562988961.db2.gz RRLIYYQTIBZXCK-UHFFFAOYSA-N 1 0 438.575 5.335 1 30 IKEFRO N#Cc1cccc(NC(=O)Nc2ccccc2CC[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000013475754 562988992 /nfs/dbraw/zinc/98/89/92/562988992.db2.gz YSFKPULSVDIJEL-UHFFFAOYSA-N 1 0 438.575 5.699 1 30 IKEFRO C[N@@H+]1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=S)Nc4ccccc4)CC3)cc12 ZINC000013553517 562992912 /nfs/dbraw/zinc/99/29/12/562992912.db2.gz KIZFBOUMJTUKDH-HSZRJFAPSA-N 1 0 430.621 5.511 1 30 IKEFRO C[N@H+](CCCC(C#N)(c1ccccc1)c1ccccc1)C1c2ccccc2-c2ccccc21 ZINC000013556954 562993189 /nfs/dbraw/zinc/99/31/89/562993189.db2.gz DERMMZKQMIJFKK-UHFFFAOYSA-N 1 0 428.579 6.978 1 30 IKEFRO COc1ccc([C@](C#N)(CC#CC[N@H+](C)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC ZINC000013556974 562993319 /nfs/dbraw/zinc/99/33/19/562993319.db2.gz NJQUGYLOUWRRIX-MRTWRDBHSA-N 1 0 434.624 5.415 1 30 IKEFRO N#Cc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2C[N@H+]2CCC[C@H](Cc3ccc(F)cc3)C2)c1 ZINC000013613249 562998140 /nfs/dbraw/zinc/99/81/40/562998140.db2.gz YYWBSASXGCRFHA-MVERNJQCSA-N 1 0 448.586 5.332 1 30 IKEFRO N#CC(CCC[NH+]1CCC(O)(c2cccc(Cl)c2)CC1)(c1ccccc1)c1ccccc1 ZINC000013802039 563007986 /nfs/dbraw/zinc/00/79/86/563007986.db2.gz UGHHOGFKDLITRQ-UHFFFAOYSA-N 1 0 445.006 5.913 1 30 IKEFRO CC[NH+](CC)CC#CCCC1([C@@](O)(c2ccccc2)C2CCCC2)SCCCS1 ZINC000013821723 563010079 /nfs/dbraw/zinc/01/00/79/563010079.db2.gz RXEBVZUXHUCJMA-RUZDIDTESA-N 1 0 431.711 5.756 1 30 IKEFRO C[NH2+]CC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc21 ZINC000014208907 563014415 /nfs/dbraw/zinc/01/44/15/563014415.db2.gz NKEUPUJTVALZIK-UHFFFAOYSA-N 1 0 441.560 5.069 1 30 IKEFRO CC#Cc1cc2cc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)ccc2cn1 ZINC000014962608 563016306 /nfs/dbraw/zinc/01/63/06/563016306.db2.gz JDRVIQDEIGTXLO-DEOSSOPVSA-N 1 0 432.527 5.098 1 30 IKEFRO CCCCCCCC[C@@H](O)CN1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000023249181 563027135 /nfs/dbraw/zinc/02/71/35/563027135.db2.gz DAJDDWFJQKPPBN-AREMUKBSSA-N 1 0 434.668 5.604 1 30 IKEFRO CC[S@@+](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000026002879 563028207 /nfs/dbraw/zinc/02/82/07/563028207.db2.gz LNCUCTZJMPDXGE-NRPMZDQHSA-N 1 0 433.766 6.999 1 30 IKEFRO CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](NC(=[NH2+])Nc5ccccc5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026490679 563032468 /nfs/dbraw/zinc/03/24/68/563032468.db2.gz BFUBGEOPCXZUKU-PGLYJMIPSA-N 1 0 447.667 6.258 1 30 IKEFRO N#CC(CCC[N@H+]1CCC[C@@](O)(c2ccc(F)cc2)C1)(c1ccccc1)c1ccccc1 ZINC000027524831 563043209 /nfs/dbraw/zinc/04/32/09/563043209.db2.gz IJMJLEIMOMJILP-NDEPHWFRSA-N 1 0 428.551 5.399 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(CC[C@H](C)[NH2+]CCc2cc(OC)cc(OC)c2)c1 ZINC000027716721 563045749 /nfs/dbraw/zinc/04/57/49/563045749.db2.gz XYRWZLWYKLJOIF-QFIPXVFZSA-N 1 0 443.587 5.266 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)[N@H+](C)CCc2cc(OC)cc(OC)c2)c1 ZINC000027718614 563045771 /nfs/dbraw/zinc/04/57/71/563045771.db2.gz RPGHLDARQPFWHS-JOCHJYFZSA-N 1 0 443.587 5.218 1 30 IKEFRO C[NH+](C)CC[C@@H](CNC(=O)Nc1cc(F)cc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028115355 563050914 /nfs/dbraw/zinc/05/09/14/563050914.db2.gz PLAWERWMNWXUJO-QFIPXVFZSA-N 1 0 448.517 5.360 1 30 IKEFRO C[NH+](C)CC[C@H](CNC(=O)Nc1cccc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028115121 563050950 /nfs/dbraw/zinc/05/09/50/563050950.db2.gz PNDYGSWXVABTES-HSZRJFAPSA-N 1 0 430.527 5.221 1 30 IKEFRO N=C(Nc1ccc2sc(NC3CC[NH+](Cc4ccccc4)CC3)nc2c1)c1cccs1 ZINC000028818915 563065044 /nfs/dbraw/zinc/06/50/44/563065044.db2.gz WIXPEYLZXBBVCS-UHFFFAOYSA-N 1 0 447.633 5.471 1 30 IKEFRO CCOC(=O)C1=C(C(CC)CC)c2ccc(OCCCc3ccccc3)cc2C1[N+](C)=O ZINC000028955941 563070242 /nfs/dbraw/zinc/07/02/42/563070242.db2.gz PMYYIXYOXRQKDF-BYCLXTJYSA-N 1 0 435.564 5.394 1 30 IKEFRO N#CC1(c2ccccc2)CC[NH+](CCCNC(=O)[C@H](c2ccccc2)C2CCCC2)CC1 ZINC000029388658 563078783 /nfs/dbraw/zinc/07/87/83/563078783.db2.gz CYPCIJWPPPMXEY-AREMUKBSSA-N 1 0 429.608 5.024 1 30 IKEFRO C=CC[C@@H]1C(=O)N(CC[NH+](C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1 ZINC000034610019 563086456 /nfs/dbraw/zinc/08/64/56/563086456.db2.gz NNPLWRUDJVFIJN-PMACEKPBSA-N 1 0 446.513 5.141 1 30 IKEFRO Cc1c2cc[nH]c2ccc1Nc1c2cc(-c3ccccc3C[NH+](C)C)sc2ncc1C#N ZINC000035310445 563089793 /nfs/dbraw/zinc/08/97/93/563089793.db2.gz NGEJXMPZKYWYCI-UHFFFAOYSA-N 1 0 437.572 6.430 1 30 IKEFRO CCCCCCC[NH2+][C@@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036330987 563092913 /nfs/dbraw/zinc/09/29/13/563092913.db2.gz CLXFVMFIGPNKDW-SANMLTNESA-N 1 0 437.672 7.356 1 30 IKEFRO CCCCCCCCCCCCCCCCSC[C@@H](C[N+](C)(C)CCO)OCC ZINC000038143127 563096178 /nfs/dbraw/zinc/09/61/78/563096178.db2.gz PSXVQPPQMCVXIE-RUZDIDTESA-N 1 0 432.779 6.675 1 30 IKEFRO CCCCCCCCCCCCCCCCSC[C@H](C[N+](C)(C)CCO)OCC ZINC000038143128 563096180 /nfs/dbraw/zinc/09/61/80/563096180.db2.gz PSXVQPPQMCVXIE-VWLOTQADSA-N 1 0 432.779 6.675 1 30 IKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCCCC[N+](C)(C)C)C1 ZINC000038157332 563096883 /nfs/dbraw/zinc/09/68/83/563096883.db2.gz ISNWTVUKEYBPQS-IZLXSDGUSA-N 1 0 440.777 7.766 1 30 IKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@@H](COCCCCCC[N+](C)(C)C)C1 ZINC000038157330 563096853 /nfs/dbraw/zinc/09/68/53/563096853.db2.gz ISNWTVUKEYBPQS-VSGBNLITSA-N 1 0 440.777 7.766 1 30 IKEFRO CCCCCCCC[NH2+]CCCOc1ccc(-c2nc3c(ccc4ccccc34)o2)cc1 ZINC000042834902 563115748 /nfs/dbraw/zinc/11/57/48/563115748.db2.gz WAOXYHNWHNQVNB-UHFFFAOYSA-N 1 0 430.592 7.367 1 30 IKEFRO CCCCCCCCCCCCCCCCCC[NH2+][C@@H]1CCc2c(cccc2OC)C1 ZINC000042923452 563116199 /nfs/dbraw/zinc/11/61/99/563116199.db2.gz ZDYZYBJCZJDFKS-HHHXNRCGSA-N 1 0 429.733 8.404 1 30 IKEFRO CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1 ZINC000042989705 563116343 /nfs/dbraw/zinc/11/63/43/563116343.db2.gz MPTLVKWVMGUUOJ-UHFFFAOYSA-N 1 0 432.693 7.298 1 30 IKEFRO N#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CC[N@@H+](CCC(F)(F)F)C2)cc1Cl ZINC000043023615 563117330 /nfs/dbraw/zinc/11/73/30/563117330.db2.gz LENLWAUYDUESCL-SFHVURJKSA-N 1 0 442.312 5.898 1 30 IKEFRO CCCCCCCCCCCCCCCCSC[C@H](COC)C[N+](C)(C)CCCO ZINC000043226627 563119774 /nfs/dbraw/zinc/11/97/74/563119774.db2.gz LTOHNLDDTDALCR-SANMLTNESA-N 1 0 446.806 6.922 1 30 IKEFRO CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC ZINC000043260055 563119761 /nfs/dbraw/zinc/11/97/61/563119761.db2.gz SGKURNICLIPJSE-HSZRJFAPSA-N 1 0 428.678 6.039 1 30 IKEFRO CCCCCCCCCCCCCCCCCC(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1 ZINC000043285182 563119805 /nfs/dbraw/zinc/11/98/05/563119805.db2.gz DNTHKROTTQVHAS-UHFFFAOYSA-N 1 0 439.688 8.325 1 30 IKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H](O)COCCC[N+](C)(C)C ZINC000043322315 563120061 /nfs/dbraw/zinc/12/00/61/563120061.db2.gz GVKQIFSKFURTGJ-HHHXNRCGSA-N 1 0 444.765 6.738 1 30 IKEFRO CCCCCCCCCC[N@H+](CC)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1 ZINC000043334982 563120098 /nfs/dbraw/zinc/12/00/98/563120098.db2.gz SMBFBQCAKMPHOS-QHCPKHFHSA-N 1 0 426.667 5.334 1 30 IKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCC[n+]2ccsc2)C1 ZINC000043365840 563120171 /nfs/dbraw/zinc/12/01/71/563120171.db2.gz VZAGCGOQXREEFW-IZZNHLLZSA-N 1 0 438.742 7.329 1 30 IKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCC[n+]2ccsc2)C1 ZINC000043365842 563120220 /nfs/dbraw/zinc/12/02/20/563120220.db2.gz VZAGCGOQXREEFW-FTJBHMTQSA-N 1 0 438.742 7.329 1 30 IKEFRO CCCCCCCCCCOc1c(OC)cc(N[C@H](C)CCC[NH3+])c2nccc(C)c21 ZINC000043409307 563120246 /nfs/dbraw/zinc/12/02/46/563120246.db2.gz VSAHVPVFGRDHNN-OAQYLSRUSA-N 1 0 429.649 6.611 1 30 IKEFRO CCCCCCCCCCOc1c(OC)cc(N[C@@H](C)CCC[NH3+])c2nccc(C)c21 ZINC000043409305 563120272 /nfs/dbraw/zinc/12/02/72/563120272.db2.gz VSAHVPVFGRDHNN-NRFANRHFSA-N 1 0 429.649 6.611 1 30 IKEFRO CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])COC(=O)NCc1ccncc1 ZINC000044181727 563121749 /nfs/dbraw/zinc/12/17/49/563121749.db2.gz CUDMUSNHAPMJDI-QREDHFMISA-N 1 0 433.637 5.253 1 30 IKEFRO O=C(/C=C/C=C/c1ccccc1)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000045285434 563128169 /nfs/dbraw/zinc/12/81/69/563128169.db2.gz WZVODLZYPFRGSW-WEKQWVTASA-N 1 0 426.519 7.584 1 30 IKEFRO N#Cc1ccc(C[N@H+]2CC[C@H](Oc3ccc(NC(=O)c4ccsc4)cc3Cl)C2)cc1 ZINC000045302957 563129707 /nfs/dbraw/zinc/12/97/07/563129707.db2.gz YAFOWWZUUDPIRR-FQEVSTJZSA-N 1 0 437.952 5.179 1 30 IKEFRO C[N@@H+]1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/OCc4ccccc4)c3CC[C@@H]21 ZINC000045356078 563132595 /nfs/dbraw/zinc/13/25/95/563132595.db2.gz YUNGHULYKDVTOC-JJQUOXMWSA-N 1 0 446.978 5.531 1 30 IKEFRO C=C(C)C[N@@H+](CC)Cc1c(C(F)(F)F)nc2n1cc(Cl)n2-c1c(C)cc(C)cc1C ZINC000049036277 563136427 /nfs/dbraw/zinc/13/64/27/563136427.db2.gz OGDKKRCDCAJMST-UHFFFAOYSA-N 1 0 438.925 6.120 1 30 IKEFRO CCCCCCC[N@@H+]1CC[C@@H](CC(=O)Nc2ccnc3ccc(OC)cc32)[C@H](CC)C1 ZINC000049605699 563138932 /nfs/dbraw/zinc/13/89/32/563138932.db2.gz RJDCZZMMKWWTHF-RTWAWAEBSA-N 1 0 425.617 5.891 1 30 IKEFRO CC1(C)CN2C(CS/C(NC3CCCCCC3)=[NH+]\C3CCCCCC3)=CSC2=N1 ZINC000049576822 563138960 /nfs/dbraw/zinc/13/89/60/563138960.db2.gz DLOQISQLMPKGHJ-UHFFFAOYSA-N 1 0 434.719 6.149 1 30 IKEFRO CCCCCCCCCCCCCC[C@@H](c1cccc(OC(=O)N(C)C)c1)[NH+](CC)CC ZINC000049777223 563139527 /nfs/dbraw/zinc/13/95/27/563139527.db2.gz IEUKCJOXQJAGMP-MHZLTWQESA-N 1 0 446.720 8.221 1 30 IKEFRO C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[NH+](C3CCCCC3)C3CCCCC3)[C@@H]2CC1 ZINC000053244131 563141571 /nfs/dbraw/zinc/14/15/71/563141571.db2.gz YFEYFUBULNOKJQ-BSMLSJPQSA-N 1 0 429.645 5.789 1 30 IKEFRO CCCCCCCCCCCCCCCCCCCC[NH2+]CCc1c[nH]c2ccccc12 ZINC000053296928 563141916 /nfs/dbraw/zinc/14/19/16/563141916.db2.gz KYMWINPSXAWPKW-UHFFFAOYSA-N 1 0 440.760 9.342 1 30 IKEFRO CCCCCCCCCCCCc1c(C)n(O)c2ccc(OCC[NH+](C)C)cc2c1=O ZINC000058574691 563144772 /nfs/dbraw/zinc/14/47/72/563144772.db2.gz RBLCPTRHSNJRSM-UHFFFAOYSA-N 1 0 430.633 5.951 1 30 IKEFRO CCCCCCCCn1cc(C[NH+](C(C)C)C(C)C)c2cc(-c3cccc(C)c3)ccc21 ZINC000064540350 563155234 /nfs/dbraw/zinc/15/52/34/563155234.db2.gz FJEZEPBZJBVWOK-UHFFFAOYSA-N 1 0 432.696 8.596 1 30 IKEFRO CCCCCCCC/C=C/c1c(C)c(/C=C/CCCCCCCC)c2[n+](c1C)CCCC2 ZINC000072105915 563163010 /nfs/dbraw/zinc/16/30/10/563163010.db2.gz GMJKRAXSJAWNNL-BLVCXSLXSA-N 1 0 438.764 9.455 1 30 IKEFRO C[NH+](C)CCCNc1cc(-c2cccc(C(F)(F)F)c2)c(C#N)c2nc3ccccc3n21 ZINC000072108536 563163166 /nfs/dbraw/zinc/16/31/66/563163166.db2.gz DKFYLSHRUDGOOX-UHFFFAOYSA-N 1 0 437.469 5.409 1 30 IKEFRO CCCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 ZINC000072112258 563163418 /nfs/dbraw/zinc/16/34/18/563163418.db2.gz UNRPPVITPZIDNL-RUZDIDTESA-N 1 0 431.044 5.999 1 30 IKEFRO CCCCCCCCCCCCCCCC(=O)N1CC[N+](CC)(Cc2ccccc2)CC1 ZINC000072121450 563163928 /nfs/dbraw/zinc/16/39/28/563163928.db2.gz XOWGBCREEARCOX-UHFFFAOYSA-N 1 0 443.740 7.347 1 30 IKEFRO CCCCCCCCCCCC(=O)c1ncc(CCCCCSCCC[NH+](C)C)o1 ZINC000073222241 563170686 /nfs/dbraw/zinc/17/06/86/563170686.db2.gz FFLJSEKUEUOODF-UHFFFAOYSA-N 1 0 438.722 7.176 1 30 IKEFRO CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)c3ccccc23)sc2ccccc21 ZINC000082151399 563173270 /nfs/dbraw/zinc/17/32/70/563173270.db2.gz HWCWLWUBSQQPJJ-UHFFFAOYSA-N 1 0 429.653 7.549 1 30 IKEFRO COc1ccccc1N1CC[NH+](Cc2cc(C#Cc3ccccc3)c3cccccc2-3)CC1 ZINC000095558147 563181749 /nfs/dbraw/zinc/18/17/49/563181749.db2.gz KMVWYPYWHLOVLW-UHFFFAOYSA-N 1 0 432.567 5.522 1 30 IKEFRO COc1ccc([C@@H]2CC(=NOC(=O)c3ccccc3)C[C@@H](c3ccc(OC)cc3)[NH+]2C)cc1 ZINC000096931372 563198742 /nfs/dbraw/zinc/19/87/42/563198742.db2.gz SILCZTYZPXIOQA-UIOOFZCWSA-N 1 0 444.531 5.425 1 30 IKEFRO CCCCCCCCCCCCCCCCS(=O)(=O)NCC(C)(C)C[N+](C)(C)C ZINC000096932782 563198876 /nfs/dbraw/zinc/19/88/76/563198876.db2.gz XLXLOVOAPJEHFC-UHFFFAOYSA-N 1 0 433.767 6.120 1 30 IKEFRO C=CC[N+](CC)(CC)CCN(C)S(=O)(=O)CCCCCCCCCCCCCC ZINC000096932786 563198998 /nfs/dbraw/zinc/19/89/98/563198998.db2.gz MHPHDABXMFZUKT-UHFFFAOYSA-N 1 0 431.751 5.992 1 30 IKEFRO CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCCc3ccccc3)cc2C1[N+](C)=O ZINC000101124080 581098218 /nfs/dbraw/zinc/09/82/18/581098218.db2.gz WLPQARRSLMNKTQ-ORIPQNMZSA-N 1 0 441.527 5.006 1 30 IKEFRO CCOC(=O)C1=C(c2ccsc2)c2ccc(OCCCc3ccccc3)cc2C1[N+](C)=O ZINC000101141119 581098632 /nfs/dbraw/zinc/09/86/32/581098632.db2.gz AVQMMWKPEULFDO-IMVLJIQESA-N 1 0 447.556 5.068 1 30 IKEFRO C[N+]1(CCC2CCCCC2)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000101505011 717144888 /nfs/dbraw/zinc/14/48/88/717144888.db2.gz JGZPNRUKZCVELA-KWKBPQKXSA-N 1 0 441.683 7.244 1 30 IKEFRO C[N+]1(CC2CCCCC2)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000101504995 717144920 /nfs/dbraw/zinc/14/49/20/717144920.db2.gz GGNDUWYQTLHUAY-CSCMRWFXSA-N 1 0 427.656 6.854 1 30 IKEFRO CCCCCCCC[N+]1(C)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000101505109 717145159 /nfs/dbraw/zinc/14/51/59/717145159.db2.gz LSQWDWIUNKZIPL-KWKBPQKXSA-N 1 0 443.699 7.634 1 30 IKEFRO CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1 ZINC000166211726 717154421 /nfs/dbraw/zinc/15/44/21/717154421.db2.gz TZGJNIHLKDHRLA-UHFFFAOYSA-N 1 0 433.701 8.433 1 30 IKEFRO CCCCCCCCCCCCCC(=O)N1CCC[N@@+](C)(Cc2ccc(F)cc2)CC1 ZINC000299844831 717181555 /nfs/dbraw/zinc/18/15/55/717181555.db2.gz QUJHUWQJRNRKRE-SSEXGKCCSA-N 1 0 433.676 6.706 1 30 IKEFRO CC#Cc1ccc(-c2ccc(C(=O)C3CCC(C[NH2+]Cc4ccccc4)CC3)s2)s1 ZINC000085592359 291395263 /nfs/dbraw/zinc/39/52/63/291395263.db2.gz VAXRCEZFLCNODW-UHFFFAOYSA-N 1 0 433.642 6.627 1 30 biogenic,in-vitro IKEFRO CCCCCCCCCC[n+]1ccc(/C=C/c2c(C)[nH]c3ccccc23)c2ccccc21 ZINC000072137677 520026320 /nfs/dbraw/zinc/02/63/20/520026320.db2.gz BECCUXRGRXYOOJ-UHFFFAOYSA-O 1 0 425.640 8.228 1 30 IKEFRO COc1ccc(-c2n(C)c3ccccc3[n+]2CC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 ZINC000013304010 523172223 /nfs/dbraw/zinc/17/22/23/523172223.db2.gz RQHITANMALXEGI-SWHJIRTISA-N 1 0 435.588 5.145 1 30 IKEFRO C[C@]1(C2CCCCC2)O[C@@]23CC[C@@H]1[C@H]([NH3+])[C@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@@H]3C1 ZINC000085543210 560071124 /nfs/dbraw/zinc/07/11/24/560071124.db2.gz SCDUGZFHGHQTAA-PLKCHLDRSA-N 1 0 447.663 5.762 1 30 biogenic,in-vitro IKEFRO C[N@H+](CCOc1ccc(NC(=Nc2ccccc2)c2ccccc2)cc1)Cc1ccccc1 ZINC000001853272 562924878 /nfs/dbraw/zinc/92/48/78/562924878.db2.gz CESSXVZMEJAALB-UHFFFAOYSA-N 1 0 435.571 6.388 1 30 IKEFRO C=CC[N@@H+](C)C/C=C/COc1cc2c(cc1F)c(-c1ccc(Br)cc1)nn2C ZINC000003581378 562936474 /nfs/dbraw/zinc/93/64/74/562936474.db2.gz YDWPQZUWZDRRSE-AATRIKPKSA-N 1 0 444.348 5.195 1 30 in-vivo IKEFRO CC[NH+](CC)CC#CCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1 ZINC000003802089 562938330 /nfs/dbraw/zinc/93/83/30/562938330.db2.gz KLTHQPVZUWOUSF-UHFFFAOYSA-N 1 0 439.690 5.614 1 30 IKEFRO CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC[N@@H+](C)CC/C=C(/C)CC[C@@H]1OC1(C)C ZINC000013650881 562999194 /nfs/dbraw/zinc/99/91/94/562999194.db2.gz QVSSLEUYYYXQOL-MKYJULMFSA-N 1 0 429.733 8.412 1 30 IKEFRO C[NH2+]CC[C@H](NC(=S)Nc1ccc(N=Nc2ccc(N(C)C)cc2)cc1)c1ccccc1 ZINC000013799667 563007566 /nfs/dbraw/zinc/00/75/66/563007566.db2.gz MMNRBCQRTTZZHX-QBKUVYRMSA-N 1 0 446.624 6.217 1 30 IKEFRO N#C[C@@H](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Br ZINC000013802104 563007963 /nfs/dbraw/zinc/00/79/63/563007963.db2.gz FNJIYBAEJIZIOM-QGZVFWFLSA-N 1 0 447.804 5.473 1 30 IKEFRO CC[NH+](CC)CC#CCCC1([C@](O)(c2ccccc2)C2CCCCC2)SCCCS1 ZINC000013821725 563010003 /nfs/dbraw/zinc/01/00/03/563010003.db2.gz LEWDXVJKQSJMGX-SANMLTNESA-N 1 0 445.738 6.146 1 30 IKEFRO C=CC[N@H+]1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@@H](C)C1 ZINC000013862291 563012863 /nfs/dbraw/zinc/01/28/63/563012863.db2.gz SGYVOQJXUAPLMV-HFZDXXHNSA-N 1 0 435.612 5.212 1 30 IKEFRO C=CCCCCCC[C@H](O)CN1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000022782522 563025755 /nfs/dbraw/zinc/02/57/55/563025755.db2.gz HZNZNPXUJSDMGW-SANMLTNESA-N 1 0 432.652 5.380 1 30 IKEFRO CC(C)c1cc(CCC[NH2+]Cc2cccc(NC(=N)c3cccs3)c2)cc(C(C)C)c1O ZINC000026248501 563029993 /nfs/dbraw/zinc/02/99/93/563029993.db2.gz HBLITAGEUJBYRA-UHFFFAOYSA-N 1 0 449.664 6.460 1 30 IKEFRO COc1ccc([S@@](=O)c2ccc([C@H](C#N)C3CC[NH+](C4CCCCC4)CC3)cc2)cc1 ZINC000026267988 563030335 /nfs/dbraw/zinc/03/03/35/563030335.db2.gz UXBPYISKBNGZMG-SUYBVONHSA-N 1 0 436.621 5.514 1 30 IKEFRO COc1ccc([S@](=O)c2ccc([C@H](C#N)C3CC[NH+](C4CCCCC4)CC3)cc2)cc1 ZINC000026267995 563030347 /nfs/dbraw/zinc/03/03/47/563030347.db2.gz UXBPYISKBNGZMG-HVNZXBJASA-N 1 0 436.621 5.514 1 30 IKEFRO C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CC[NH+](C2CCCCC2)CC1 ZINC000026289013 563030908 /nfs/dbraw/zinc/03/09/08/563030908.db2.gz OFTJLQGRWRVUFL-UHFFFAOYSA-N 1 0 439.621 5.586 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)[NH2+]CCc2ccc(Cl)c(Cl)c2)c1 ZINC000027725390 563046026 /nfs/dbraw/zinc/04/60/26/563046026.db2.gz HUCQCKASNHFMAB-LJQANCHMSA-N 1 0 438.398 6.165 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@H](C)[N@H+](C)Cc2ccc(OC)c(OC)c2)c1 ZINC000027731234 563046237 /nfs/dbraw/zinc/04/62/37/563046237.db2.gz GZQZLIKIDNUHEL-NRFANRHFSA-N 1 0 429.560 5.175 1 30 IKEFRO C[NH+](C)CC[C@H](CNC(=O)Nc1ccc(F)c(F)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028110599 563050849 /nfs/dbraw/zinc/05/08/49/563050849.db2.gz HAKILFWONMRBIW-JOCHJYFZSA-N 1 0 448.517 5.360 1 30 IKEFRO C=CC[C@@H](c1cn(C(=O)OCC)c2ccccc12)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000028646657 563060759 /nfs/dbraw/zinc/06/07/59/563060759.db2.gz AYWDLLQWPVCOID-MHZLTWQESA-N 1 0 438.571 6.966 1 30 IKEFRO N#CC1(c2ccccc2)CC[NH+](CCCNC(=O)[C@@H](c2ccccc2)C2CCCC2)CC1 ZINC000029388662 563078728 /nfs/dbraw/zinc/07/87/28/563078728.db2.gz CYPCIJWPPPMXEY-SANMLTNESA-N 1 0 429.608 5.024 1 30 IKEFRO N#CC1(c2ccccc2)CC[NH+](CCCNC(=O)[C@H](c2ccccc2)C2CCCCC2)CC1 ZINC000029388473 563078790 /nfs/dbraw/zinc/07/87/90/563078790.db2.gz ZZLUJXKQWVKZFY-HHHXNRCGSA-N 1 0 443.635 5.414 1 30 IKEFRO N#Cc1cccc(NC(=O)NCCC[NH+]2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000029469027 563080570 /nfs/dbraw/zinc/08/05/70/563080570.db2.gz PSFWRKAIDVJVPD-UHFFFAOYSA-N 1 0 444.501 5.043 1 30 IKEFRO Cc1c2cc[nH]c2ccc1Nc1c2cc(-c3ccc(C[NH+](C)C)cc3)sc2ncc1C#N ZINC000035322355 563089800 /nfs/dbraw/zinc/08/98/00/563089800.db2.gz AGJAPEBQOOHERM-UHFFFAOYSA-N 1 0 437.572 6.430 1 30 IKEFRO C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23C[N@@H+]1C ZINC000035998206 563090739 /nfs/dbraw/zinc/09/07/39/563090739.db2.gz VPUJJAUTVKQOIW-HLOIHJJFSA-N 1 0 443.679 6.256 1 30 IKEFRO O/N=C1\CC2([NH+]3CCCCC3)C[C@@H](c3ccc(Cl)cc3)C1[C@H](c1ccc(Cl)cc1)C2 ZINC000040766683 563106641 /nfs/dbraw/zinc/10/66/41/563106641.db2.gz CKYSOCLMHFBSBC-KSTALOFRSA-N 1 0 443.418 6.729 1 30 IKEFRO c1ccc([C@H]2O[C@@H]2CN2CC[NH+](CCCCn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000040862277 563108271 /nfs/dbraw/zinc/10/82/71/563108271.db2.gz OLRXGSXPJRTSMA-FQLXRVMXSA-N 1 0 439.603 5.332 1 30 IKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](C[N+](C)(C)CCCO)O1 ZINC000042784489 563115651 /nfs/dbraw/zinc/11/56/51/563115651.db2.gz PUDGBVUURNRPRN-CLJLJLNGSA-N 1 0 428.722 6.448 1 30 IKEFRO CCCCCCCCCCCCCCCCSC[C@H](C[N+](C)(C)CCCO)OCC ZINC000042784591 563115653 /nfs/dbraw/zinc/11/56/53/563115653.db2.gz SZVLVFYBJKUTRM-SANMLTNESA-N 1 0 446.806 7.065 1 30 IKEFRO CCCCCCCCCCCCCCCCOC[C@@H](COCCCC[N+](C)(C)C)OC ZINC000042784618 563115678 /nfs/dbraw/zinc/11/56/78/563115678.db2.gz UOYPPZNKMNMHAX-MHZLTWQESA-N 1 0 444.765 7.002 1 30 IKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](C[N+](C)(C)CCCO)O1 ZINC000042784488 563115682 /nfs/dbraw/zinc/11/56/82/563115682.db2.gz PUDGBVUURNRPRN-UIOOFZCWSA-N 1 0 428.722 6.448 1 30 IKEFRO CCCCCCCCCC[NH2+][C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C[C@@H]1O ZINC000042889634 563116024 /nfs/dbraw/zinc/11/60/24/563116024.db2.gz KQWJTGXMOPSFJR-NVRHUXBUSA-N 1 0 447.748 6.460 1 30 IKEFRO CCCCCCCCCCCCCCCCCC[NH2+][C@@H]1CCc2cc(OC)ccc2C1 ZINC000042923459 563116173 /nfs/dbraw/zinc/11/61/73/563116173.db2.gz SSCBWNADCCQLEV-MUUNZHRXSA-N 1 0 429.733 8.404 1 30 IKEFRO CCCCCCCCCCCCCCCCSC[C@H](C[N+](C)(C)C)OCCCCC ZINC000043226801 563119727 /nfs/dbraw/zinc/11/97/27/563119727.db2.gz VWRVPJVSJBKIFH-MHZLTWQESA-N 1 0 444.834 8.483 1 30 IKEFRO CCCCCCCCCCCCCCCCSC[C@@H](COC)C[N+](C)(C)CCCO ZINC000043226629 563119738 /nfs/dbraw/zinc/11/97/38/563119738.db2.gz LTOHNLDDTDALCR-AREMUKBSSA-N 1 0 446.806 6.922 1 30 IKEFRO CCCCCCCCCCCCCCOc1cccc(N2C(=N)NC(=[NH2+])NC2(C)C)c1 ZINC000044157093 563121707 /nfs/dbraw/zinc/12/17/07/563121707.db2.gz SBDAPIWFIVQKQY-UHFFFAOYSA-N 1 0 429.653 5.952 1 30 IKEFRO Cc1cc(NC(=O)c2cccs2)ccc1OC1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000045192510 563123895 /nfs/dbraw/zinc/12/38/95/563123895.db2.gz UKTDLXQKBWIYHZ-UHFFFAOYSA-N 1 0 431.561 5.224 1 30 IKEFRO COc1ccc(/C=C/C(=O)c2cccc(Nc3c4ccccc4[nH+]c4ccccc43)c2)cc1 ZINC000045256946 563127390 /nfs/dbraw/zinc/12/73/90/563127390.db2.gz NLPYJPWFSZCQTQ-OBGWFSINSA-N 1 0 430.507 7.036 1 30 IKEFRO COc1ccc(/C=C/C(=O)c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000045303295 563129802 /nfs/dbraw/zinc/12/98/02/563129802.db2.gz BPDPSEQRJZMIKU-XDHOZWIPSA-N 1 0 430.507 7.036 1 30 IKEFRO O=C(/C=C/c1ccc(Cl)cc1)c1cccc(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000045319778 563130110 /nfs/dbraw/zinc/13/01/10/563130110.db2.gz QVVOAWXBAVAAMH-SAPNQHFASA-N 1 0 434.926 7.681 1 30 IKEFRO C=CC[N@@H+](CCC)Cc1c(C(F)(F)F)nc2n1cc(Cl)n2-c1c(C)cc(C)cc1C ZINC000049034773 563136200 /nfs/dbraw/zinc/13/62/00/563136200.db2.gz FFOGTRIXFYGBNZ-UHFFFAOYSA-N 1 0 438.925 6.120 1 30 IKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(C[NH+]2CCCCC2)n1 ZINC000049071202 563137789 /nfs/dbraw/zinc/13/77/89/563137789.db2.gz NMRUWPRCOQSHGH-CMDGGOBGSA-N 1 0 448.574 6.038 1 30 IKEFRO CCCCCCC[N@@H+]1CC[C@@H](CC[C@@H](O)c2ccnc3ccc(OC)cc32)[C@@H](CC)C1 ZINC000049605642 563138925 /nfs/dbraw/zinc/13/89/25/563138925.db2.gz GCXXQAWDVDJDTD-OREGWCPLSA-N 1 0 426.645 6.376 1 30 investigational IKEFRO CCCCCCCCCCCCCCCCNC(=O)[C@@H]([NH3+])CSCc1ccccc1 ZINC000049762199 563139219 /nfs/dbraw/zinc/13/92/19/563139219.db2.gz MESLWWXSZWFWMU-VWLOTQADSA-N 1 0 434.734 6.845 1 30 IKEFRO CCCCCCCCC[N@@H+]1CCc2cc3oc(=O)n(C)c3cc2[C@H]1c1cccc(OC)c1 ZINC000049757513 563139229 /nfs/dbraw/zinc/13/92/29/563139229.db2.gz WKQKYEASPBXSOD-AREMUKBSSA-N 1 0 436.596 5.838 1 30 IKEFRO CCCCCCCCCCCCCC[C@H](c1cccc(OC(=O)N(C)C)c1)[NH+](CC)CC ZINC000049777224 563139541 /nfs/dbraw/zinc/13/95/41/563139541.db2.gz IEUKCJOXQJAGMP-HHHXNRCGSA-N 1 0 446.720 8.221 1 30 IKEFRO C1=C(CSC(NC2C3CC4CC(C3)CC2C4)=[NH+]C2CCCCC2)N2CCN=C2S1 ZINC000049850474 563140451 /nfs/dbraw/zinc/14/04/51/563140451.db2.gz FLOCMOFUMUFEEN-UHFFFAOYSA-N 1 0 430.687 5.082 1 30 IKEFRO CC[N@H+](CC#Cc1ccccc1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 ZINC000053259567 563141622 /nfs/dbraw/zinc/14/16/22/563141622.db2.gz GZVZWBOHPHLQFU-UHFFFAOYSA-N 1 0 443.637 6.929 1 30 in-vitro IKEFRO CCCCCCCCn1cc(C[NH+](CCC)CCC)c2cc(-c3cccc(C)c3)ccc21 ZINC000064539983 563155155 /nfs/dbraw/zinc/15/51/55/563155155.db2.gz PYRKQGOMDGYGRH-UHFFFAOYSA-N 1 0 432.696 8.599 1 30 IKEFRO CCCCCCCCCCCCCCn1c(N)[nH+]cc1-c1ccc(-c2ccccc2)cc1 ZINC000066112063 563159020 /nfs/dbraw/zinc/15/90/20/563159020.db2.gz CRUUAIAUIYUEDP-UHFFFAOYSA-N 1 0 431.668 8.500 1 30 IKEFRO Cc1ccc(/C(=N/O)N2CC[NH+](C3CCCC3)CC2)c(Oc2cc(Cl)ccc2Cl)n1 ZINC000072102251 563162774 /nfs/dbraw/zinc/16/27/74/563162774.db2.gz RSOCSSXYKOZVKA-QLYXXIJNSA-N 1 0 449.382 5.185 1 30 IKEFRO C[NH+](C)CCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n21 ZINC000072108535 563163142 /nfs/dbraw/zinc/16/31/42/563163142.db2.gz YGILXMLIWFCZJN-UHFFFAOYSA-N 1 0 437.469 5.409 1 30 IKEFRO O=S(=O)(O[C@@H](C[NH2+]Cc1ccccc1)c1ccccc1)c1c(Cl)cccc1Cl ZINC000073141474 563169026 /nfs/dbraw/zinc/16/90/26/563169026.db2.gz NSDDELBXOJHMBW-FQEVSTJZSA-N 1 0 436.360 5.230 1 30 IKEFRO CCCCCCCCCCCCCC[C@H](C[NH2+]CCCCCC)NC(=O)OC(C)(C)C ZINC000073198496 563170084 /nfs/dbraw/zinc/17/00/84/563170084.db2.gz DBDBNZROUVDIOJ-RUZDIDTESA-N 1 0 440.757 8.141 1 30 IKEFRO C/C(=N\OC(=O)[C@H]1CCC[NH2+]C1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084687698 563175892 /nfs/dbraw/zinc/17/58/92/563175892.db2.gz FJPCGIRADICRQP-BVUOOUDHSA-N 1 0 440.628 5.053 1 30 IKEFRO C=CC[N@H+](C)CCCCCCCCOc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1 ZINC000084759423 563179865 /nfs/dbraw/zinc/17/98/65/563179865.db2.gz JNEMUUFPSGGSIO-UHFFFAOYSA-N 1 0 448.434 7.062 1 30 IKEFRO C#Cc1ccccc1OCCC[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000095565655 563183318 /nfs/dbraw/zinc/18/33/18/563183318.db2.gz LYIVGAPMSREMCA-UHFFFAOYSA-N 1 0 425.572 5.085 3 30 IKEFRO N#Cc1ccc(CN(C(=O)c2sc3cccc(Cl)c3c2Cl)C2CC[NH2+]CC2)cc1 ZINC000095580578 563187286 /nfs/dbraw/zinc/18/72/86/563187286.db2.gz OBFYJNVBQRIAIM-UHFFFAOYSA-N 1 0 444.387 5.474 1 30 IKEFRO CCc1n(CC(=O)c2ccc(O)cc2)cc[n+]1[C@@H](c1cc2ccccc2o1)c1ccccc1 ZINC000095591476 563190283 /nfs/dbraw/zinc/19/02/83/563190283.db2.gz WPAVACKPLITGTA-MUUNZHRXSA-O 1 0 437.519 5.310 1 30 IKEFRO CCCCCCCCNC1=NC(=O)C(=Cc2cn(CCC[NH+](C)C)c3ccccc23)S1 ZINC000095593278 563190696 /nfs/dbraw/zinc/19/06/96/563190696.db2.gz WKJNFEBIDIJFCT-NKFKGCMQSA-N 1 0 440.657 5.513 1 30 IKEFRO CCC[NH+](CCC)CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C ZINC000095602630 563193198 /nfs/dbraw/zinc/19/31/98/563193198.db2.gz AQJNHUPLKQXFPG-JJLOXURNSA-N 1 0 425.657 5.992 1 30 IKEFRO C[NH+](C)C/C=C/C(=O)Nc1ccc(-c2cncc(C#N)c2Nc2ccc(F)c(Cl)c2)cc1 ZINC000096928299 563198280 /nfs/dbraw/zinc/19/82/80/563198280.db2.gz YFFTUTDOISJKNI-ONEGZZNKSA-N 1 0 449.917 5.213 1 30 IKEFRO CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](CC)(CC)CC ZINC000096932788 563198956 /nfs/dbraw/zinc/19/89/56/563198956.db2.gz RQLIUXDIDGXICP-UHFFFAOYSA-N 1 0 447.794 6.606 1 30 IKEFRO C=CC[N+](C)(C)CCN(C)S(=O)(=O)CCCCCCCCCCCCCCCC ZINC000096932795 563198970 /nfs/dbraw/zinc/19/89/70/563198970.db2.gz KAPIFFWSTGINHB-UHFFFAOYSA-N 1 0 431.751 5.992 1 30 IKEFRO CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CCC[N+](C)(C)CC ZINC000096932799 563198972 /nfs/dbraw/zinc/19/89/72/563198972.db2.gz YWLGXEBMDVZITQ-UHFFFAOYSA-N 1 0 433.767 6.216 1 30 IKEFRO CCCCCCCCCCCCCCCCS(=O)(=O)NCC(C)(C)C[N+](C)(C)CC ZINC000096932783 563198987 /nfs/dbraw/zinc/19/89/87/563198987.db2.gz MCFNRJPIBPMXNZ-UHFFFAOYSA-N 1 0 447.794 6.510 1 30 IKEFRO CC[C@@H]1/C(=N/OC(=O)Oc2ccccc2)C[C@@H](c2ccccc2)[N@@H+](C)[C@@H]1c1ccccc1 ZINC000096942030 563200380 /nfs/dbraw/zinc/20/03/80/563200380.db2.gz DWLYNXUJULCJPZ-ZUCNUPGRSA-N 1 0 428.532 6.402 1 30 IKEFRO C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc([N+](C)(C)C)cc1 ZINC000062260378 717131790 /nfs/dbraw/zinc/13/17/90/717131790.db2.gz LFBIANRJUBEHEF-YFXPIYGVSA-O 1 0 430.612 5.228 1 30 IKEFRO CCCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1 ZINC000072104760 717133714 /nfs/dbraw/zinc/13/37/14/717133714.db2.gz PCXMFPLRUJYQKL-UHFFFAOYSA-N 1 0 437.777 7.727 1 30 IKEFRO CCCCCCCCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 ZINC000103043632 717146230 /nfs/dbraw/zinc/14/62/30/717146230.db2.gz ZMZIAYGICWCWMU-DBAYTGFXSA-N 1 0 428.725 8.303 1 30 IKEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@@]2(CC[C@@H]1CC[C@H](CNc2ccccc2)C1)[C@H]([NH3+])C=O ZINC000085544874 291394625 /nfs/dbraw/zinc/39/46/25/291394625.db2.gz LINFFYGFWKLTCJ-FZQKDIJYSA-N 1 0 434.668 6.066 1 30 biogenic,in-vitro IKEFRO CC(C)[NH+](CCCOc1ccc(NC(=Nc2ccccc2)c2ccccc2)cc1)C(C)C ZINC000005314594 562943915 /nfs/dbraw/zinc/94/39/15/562943915.db2.gz KPXXQRRHWHWRAN-UHFFFAOYSA-N 1 0 429.608 6.765 1 30 IKEFRO CC[N@H+]1Cc2c(-c3ccc(Cl)cc3)c(C#N)c(N)nc2/C(=C/c2ccc(Cl)cc2)C1 ZINC000006009999 562945728 /nfs/dbraw/zinc/94/57/28/562945728.db2.gz FGSIXIIEXHCTKE-GZTJUZNOSA-N 1 0 435.358 5.885 1 30 IKEFRO Cc1cc2c(nc1C)CCCN2C[C@H](C)O/N=C\[C@@H](C)[C@H](OCc1ccccc1)C(C)C ZINC000008035742 562948994 /nfs/dbraw/zinc/94/89/94/562948994.db2.gz QVGJTJGHKZZHRJ-YYJXFOBESA-N 1 0 437.628 5.719 1 30 IKEFRO C=CC[N@H+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cn1 ZINC000013524775 562991512 /nfs/dbraw/zinc/99/15/12/562991512.db2.gz RAIXBGOEHAFMTA-UHFFFAOYSA-N 1 0 431.374 5.132 1 30 IKEFRO CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CC[NH+](C(C)(C)C)CC3)cc2)c1 ZINC000013525710 562991652 /nfs/dbraw/zinc/99/16/52/562991652.db2.gz VQYXNZIEKJIVRK-AREMUKBSSA-N 1 0 446.639 5.044 1 30 IKEFRO C[N@@H+]1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=S)NC4CCCCC4)CC3)cc12 ZINC000013553515 562992872 /nfs/dbraw/zinc/99/28/72/562992872.db2.gz LREJXAOHTJMTLI-HSZRJFAPSA-N 1 0 436.669 5.512 1 30 IKEFRO COc1ccc([C@](C#N)(CCC[N@H+](C)CC23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC ZINC000013556929 562993220 /nfs/dbraw/zinc/99/32/20/562993220.db2.gz CJMMUKHWNFMHEW-MRTWRDBHSA-N 1 0 438.656 6.050 1 30 IKEFRO COc1ccc([C@@](C#N)(CC#CC[N@H+](C)CC23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC ZINC000013556978 562993296 /nfs/dbraw/zinc/99/32/96/562993296.db2.gz ZJKRKHWGVUOOGZ-PMJNAIGOSA-N 1 0 448.651 5.663 1 30 IKEFRO C[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCC(C)(C)OCc2ccsc2)c1 ZINC000013589231 562996253 /nfs/dbraw/zinc/99/62/53/562996253.db2.gz NFXQFSOXMHZCPG-VQHVLOKHSA-N 1 0 425.638 6.160 1 30 IKEFRO N#CC(CCC[NH+]1CCC(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000013674279 563000324 /nfs/dbraw/zinc/00/03/24/563000324.db2.gz JFDZJGIBIWMOJQ-UHFFFAOYSA-N 1 0 429.007 6.809 1 30 IKEFRO FC(F)(F)Oc1ccc(NC(=S)NCCC2CC[NH+](CC3CCCCC3)CC2)cc1 ZINC000013734803 563002258 /nfs/dbraw/zinc/00/22/58/563002258.db2.gz MLMSKACYSLRQME-UHFFFAOYSA-N 1 0 443.579 5.965 1 30 IKEFRO C[N@@H+](CC#CCC[C@](O)(c1ccccc1)C1SCCCS1)CCc1ccccc1 ZINC000013821813 563010117 /nfs/dbraw/zinc/01/01/17/563010117.db2.gz ISOFQCCVDUYCTD-VWLOTQADSA-N 1 0 425.663 5.029 1 30 IKEFRO COc1ccc(CC[N@H+](C)CC#CCC2(c3ccccc3)SCCCS2)cc1OC ZINC000013821799 563010161 /nfs/dbraw/zinc/01/01/61/563010161.db2.gz NAECOQJDHYMNSZ-UHFFFAOYSA-N 1 0 441.662 5.295 1 30 IKEFRO C=CC[N@H+]1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@H](C)C1 ZINC000013862292 563012874 /nfs/dbraw/zinc/01/28/74/563012874.db2.gz SGYVOQJXUAPLMV-QFQXNSOFSA-N 1 0 435.612 5.212 1 30 IKEFRO CC(C)[C@@](C#N)(CCC[NH+]1CCN(CCOc2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000022927291 563026083 /nfs/dbraw/zinc/02/60/83/563026083.db2.gz VRAWIBKOWMDZDE-SANMLTNESA-N 1 0 440.031 5.234 1 30 IKEFRO C=CCc1ccccc1OCc1sc2ccccc2c1CCN1CCC([NH+](C)C)CC1 ZINC000027547937 563043464 /nfs/dbraw/zinc/04/34/64/563043464.db2.gz FYIYSCHMWQYQEC-UHFFFAOYSA-N 1 0 434.649 5.777 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@H](C)[N@H+](C)CCc2cccc3ccccc32)c1 ZINC000027657572 563045345 /nfs/dbraw/zinc/04/53/45/563045345.db2.gz NLHDHLSWKJLHRY-DEOSSOPVSA-N 1 0 433.595 6.354 1 30 IKEFRO CCCC[NH+](CCCC)CCCNC(=O)CCCCC1=C(C)C(=O)c2ccccc2C1=O ZINC000027713980 563045662 /nfs/dbraw/zinc/04/56/62/563045662.db2.gz MNXRSQQNTIAYRK-UHFFFAOYSA-N 1 0 440.628 5.351 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(CC[C@@H](C)[NH2+]CCc2cc(OC)cc(OC)c2)c1 ZINC000027716714 563045751 /nfs/dbraw/zinc/04/57/51/563045751.db2.gz XYRWZLWYKLJOIF-JOCHJYFZSA-N 1 0 443.587 5.266 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027731241 563046223 /nfs/dbraw/zinc/04/62/23/563046223.db2.gz HFTCHLFZXQTLAS-JOCHJYFZSA-N 1 0 443.587 5.218 1 30 IKEFRO COC(=O)CCCCCCC/[NH+]=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1 ZINC000027979276 563048573 /nfs/dbraw/zinc/04/85/73/563048573.db2.gz OBDWSQVBTZEYGL-BYNJWEBRSA-N 1 0 434.624 6.072 1 30 IKEFRO CCOc1cccc(-c2cc(C#N)ccc2C[NH2+]Cc2cncn2Cc2ccc(C#N)cc2)c1 ZINC000028388525 563054267 /nfs/dbraw/zinc/05/42/67/563054267.db2.gz ZSITWYGPKGRMKP-UHFFFAOYSA-N 1 0 447.542 5.030 1 30 IKEFRO C=CCOC(=O)[C@H]1[C@H](c2ccccc2CC)CC[N@H+](Cc2cccnc2)[C@H]1c1ccccc1 ZINC000028713132 563063058 /nfs/dbraw/zinc/06/30/58/563063058.db2.gz LERZUTFNCOWMRC-KCHLEUMXSA-N 1 0 440.587 5.720 1 30 IKEFRO Cc1c2cc[nH]c2ccc1Nc1c2cc(-c3cccc(C[NH+](C)C)c3)sc2ncc1C#N ZINC000029046314 563072619 /nfs/dbraw/zinc/07/26/19/563072619.db2.gz CSCOHEYTBLBQMG-UHFFFAOYSA-N 1 0 437.572 6.430 1 30 IKEFRO Cc1ccc([C@@H](C(=O)NCCC[NH+]2CCC(C#N)(c3ccccc3C)CC2)C(C)C)cc1 ZINC000029391347 563078983 /nfs/dbraw/zinc/07/89/83/563078983.db2.gz JKMSDGXSNFPBBL-SANMLTNESA-N 1 0 431.624 5.107 1 30 IKEFRO N#CC(CCC[NH2+]CC(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000029406465 563079540 /nfs/dbraw/zinc/07/95/40/563079540.db2.gz OAQWDUFCJXLXTH-UHFFFAOYSA-N 1 0 430.595 6.698 1 30 IKEFRO C=CC[C@H]1C(=O)N(CC[NH+](C)C)c2cccc(C(F)(F)F)c2C[C@@H]1c1ccc(OC)cc1 ZINC000034610020 563086510 /nfs/dbraw/zinc/08/65/10/563086510.db2.gz NNPLWRUDJVFIJN-WOJBJXKFSA-N 1 0 446.513 5.141 1 30 IKEFRO CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](NC(=[NH2+])Nc5ccccc5C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000036126820 563091169 /nfs/dbraw/zinc/09/11/69/563091169.db2.gz BFUBGEOPCXZUKU-TWJBVLPVSA-N 1 0 447.667 6.258 1 30 IKEFRO CCCCCCCCCCCCCCCCSC[C@@H](C[N+](C)(C)C[C@@H](O)CO)OC ZINC000038143148 563096177 /nfs/dbraw/zinc/09/61/77/563096177.db2.gz GQZXLVIWYCWCSJ-JWQCQUIFSA-N 1 0 448.778 5.646 1 30 IKEFRO O/N=C1/CC2([NH+]3CCCC3)C[C@@H](c3ccc(Cl)cc3)C1[C@H](c1ccc(Cl)cc1)C2 ZINC000040576302 563105292 /nfs/dbraw/zinc/10/52/92/563105292.db2.gz WCOHEEIZINWFOB-QFMYZHEMSA-N 1 0 429.391 6.339 1 30 IKEFRO c1ccc([C@@H]2O[C@H]2CN2CC[NH+](CCCCn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000040862275 563108286 /nfs/dbraw/zinc/10/82/86/563108286.db2.gz OLRXGSXPJRTSMA-VMPREFPWSA-N 1 0 439.603 5.332 1 30 IKEFRO c1ccc([C@H]2O[C@H]2CN2CC[NH+](CCCCn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000040862273 563108327 /nfs/dbraw/zinc/10/83/27/563108327.db2.gz OLRXGSXPJRTSMA-URLMMPGGSA-N 1 0 439.603 5.332 1 30 IKEFRO CC[NH+](CC)CCCNc1nc2c(nc3ccccc3c2Nc2cccc(C#N)c2)s1 ZINC000040876595 563109467 /nfs/dbraw/zinc/10/94/67/563109467.db2.gz ZEYNSIRBUHZSQY-UHFFFAOYSA-N 1 0 430.581 5.604 1 30 IKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000040972291 563114843 /nfs/dbraw/zinc/11/48/43/563114843.db2.gz KJYFFRNQSIBKHB-UHFFFAOYSA-N 1 0 437.547 5.628 1 30 IKEFRO N#Cc1ccc2c(c1)NC(=O)C2=C(Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1 ZINC000040979696 563115597 /nfs/dbraw/zinc/11/55/97/563115597.db2.gz JAOYLMYMPINYDK-RQZHXJHFSA-N 1 0 434.543 5.477 1 30 IKEFRO CCCCCCCCCCCCCCCCSC[C@@H](C[N+](C)(C)CCCO)OCC ZINC000042784590 563115645 /nfs/dbraw/zinc/11/56/45/563115645.db2.gz SZVLVFYBJKUTRM-AREMUKBSSA-N 1 0 446.806 7.065 1 30 IKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](C[N+](C)(C)CCCO)O1 ZINC000042784487 563115662 /nfs/dbraw/zinc/11/56/62/563115662.db2.gz PUDGBVUURNRPRN-IZZNHLLZSA-N 1 0 428.722 6.448 1 30 IKEFRO C[C@@H]1/C(=N/OCc2ccccc2)C[C@@H](c2ccc(Cl)cc2)[NH2+][C@@H]1c1ccc(Cl)cc1 ZINC000042924020 563116266 /nfs/dbraw/zinc/11/62/66/563116266.db2.gz SKMMAHRIKRAUSX-XVHLXPJUSA-N 1 0 439.386 6.978 1 30 IKEFRO CCCCCCCC/C=C\CCCCCCCC[NH2+]Cc1c(OC)cc(OC)cc1OC ZINC000044118619 563121626 /nfs/dbraw/zinc/12/16/26/563121626.db2.gz FUBMHSGROZOSSM-SEYXRHQNSA-N 1 0 447.704 7.840 1 30 IKEFRO CCCCCCCCCCCCCCCCOC[C@H](C[N+](CC)(CC)CC)OCC ZINC000044324322 563121889 /nfs/dbraw/zinc/12/18/89/563121889.db2.gz RXYCHGYHBICALQ-MHZLTWQESA-N 1 0 428.766 7.766 1 30 IKEFRO CCCCCCCCCC[N+](C)(C)CCCNC(=O)CCCCCCCCCCS ZINC000044430820 563122157 /nfs/dbraw/zinc/12/21/57/563122157.db2.gz BRQSJBHXRNOWLR-UHFFFAOYSA-O 1 0 443.806 7.151 1 30 IKEFRO C#Cc1cccc(-c2csc(C[NH+]3CCN(C)CC3)c2)c1Cc1ccc2c(c1C)C=CC2 ZINC000045245026 563126303 /nfs/dbraw/zinc/12/63/03/563126303.db2.gz SJLWKRZGICWCDL-UHFFFAOYSA-N 1 0 438.640 5.612 1 30 IKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(C[NH+]2CCCCC2)cc1 ZINC000049052093 563136979 /nfs/dbraw/zinc/13/69/79/563136979.db2.gz TWDPQJRHLMLPRP-MDZDMXLPSA-N 1 0 447.586 6.643 1 30 IKEFRO C1=C(CSC(NC23CC4CC(CC(C4)C2)C3)=[NH+]C2CCCCC2)N2CCN=C2S1 ZINC000049567453 563138914 /nfs/dbraw/zinc/13/89/14/563138914.db2.gz SUMQRSOWPMBGQJ-UHFFFAOYSA-N 1 0 430.687 5.227 1 30 IKEFRO CCCCCCC[N@@H+]1CC[C@H](CC(=O)Nc2ccnc3ccc(OC)cc32)[C@H](CC)C1 ZINC000049605698 563138969 /nfs/dbraw/zinc/13/89/69/563138969.db2.gz RJDCZZMMKWWTHF-NHCUHLMSSA-N 1 0 425.617 5.891 1 30 IKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(C[NH+]2CCCCC2)cn1 ZINC000049784899 563139718 /nfs/dbraw/zinc/13/97/18/563139718.db2.gz FQUIZYRWNTVYLN-SOFGYWHQSA-N 1 0 448.574 6.038 1 30 IKEFRO CCCCCCCCCC[NH+]1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1 ZINC000066077977 563157784 /nfs/dbraw/zinc/15/77/84/563157784.db2.gz NPPKYDWIWISSQR-UHFFFAOYSA-N 1 0 436.640 7.507 1 30 IKEFRO Cc1ccc(/C(=N/O)NCC[C@H]2CCC[N@H+]2C)c(Oc2ccc3oc4ccccc4c3c2)n1 ZINC000072102472 563162798 /nfs/dbraw/zinc/16/27/98/563162798.db2.gz HQWJUCAHVRKRPP-GOSISDBHSA-N 1 0 444.535 5.291 1 30 IKEFRO C/C(=N\OCCC[NH+](C)C)c1ccc(Nc2c3c(Cl)coc3nc3ccccc32)cc1 ZINC000072109826 563163258 /nfs/dbraw/zinc/16/32/58/563163258.db2.gz COEHRCJQDNNGKD-LQKURTRISA-N 1 0 436.943 6.070 1 30 IKEFRO COc1ccc2c(c1)nc1occ(Cl)c1c2Nc1ccc(/C(C)=N/OCCC[NH3+])cc1 ZINC000072109986 563163335 /nfs/dbraw/zinc/16/33/35/563163335.db2.gz DASYYRABMDYZEE-CCVNUDIWSA-N 1 0 438.915 5.476 1 30 IKEFRO CCCCCCCC[C@H](c1nc2ccccc2[nH]1)N1CC[NH+]=C1c1cc2ccccc2[nH]1 ZINC000072141352 563164657 /nfs/dbraw/zinc/16/46/57/563164657.db2.gz KZLHOLOKNWMNOA-RUZDIDTESA-N 1 0 427.596 6.598 3 30 IKEFRO COc1ccc2c(c1)nc1occc1c2Nc1ccc(/C(C)=N/OCC[NH+]2CCCC2)cc1 ZINC000072142334 563164742 /nfs/dbraw/zinc/16/47/42/563164742.db2.gz NRNILGSJNUUZOV-RDRPBHBLSA-N 1 0 444.535 5.570 1 30 IKEFRO O=S(=O)(O[C@@H](C[NH2+]Cc1ccccc1)c1ccccc1)c1cccc(Cl)c1Cl ZINC000073141468 563169017 /nfs/dbraw/zinc/16/90/17/563169017.db2.gz APFLOYDAWJNIGE-IBGZPJMESA-N 1 0 436.360 5.230 1 30 IKEFRO CCCCCCCCCCCCCC[C@@H](C[NH2+]CCCCCC)NC(=O)OC(C)(C)C ZINC000073198494 563170078 /nfs/dbraw/zinc/17/00/78/563170078.db2.gz DBDBNZROUVDIOJ-VWLOTQADSA-N 1 0 440.757 8.141 1 30 IKEFRO CCCCCCCCCCCCNC(=[NH2+])c1ccc(N2CCN(c3ccccc3)CC2)cc1 ZINC000073199851 563170278 /nfs/dbraw/zinc/17/02/78/563170278.db2.gz YSINKSNMUXJIGP-UHFFFAOYSA-N 1 0 448.699 6.849 1 30 IKEFRO CCCCCC/C=C\CCCCCCCCCc1c(O)c(OC)cc(O)c1C[NH+](C)C ZINC000073352697 563172558 /nfs/dbraw/zinc/17/25/58/563172558.db2.gz CNGOBHQDIPZURE-KHPPLWFESA-N 1 0 433.677 7.358 1 30 IKEFRO C/C(=N\OC(=O)C1CC[NH2+]CC1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084690861 563176541 /nfs/dbraw/zinc/17/65/41/563176541.db2.gz DQUNRIJUIQTYPH-CZFHXOOJSA-N 1 0 440.628 5.053 1 30 IKEFRO Cc1cc(NN=Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c2cc3c(cc2[nH+]1)OCO3 ZINC000084708815 563177132 /nfs/dbraw/zinc/17/71/32/563177132.db2.gz FXEBNKQMMVMXQF-FLUNURKVSA-N 1 0 441.331 5.756 1 30 IKEFRO CO[C@@H]1Cc2sc(-c3ccc(C#N)cc3)cc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000095556193 563181444 /nfs/dbraw/zinc/18/14/44/563181444.db2.gz WWTAXZBCGVHUPJ-VWLOTQADSA-N 1 0 430.573 5.323 1 30 IKEFRO C[n+]1c(C#Cc2ccc(-c3ccccc3)cc2)cccc1C#Cc1ccc(-c2ccccc2)cc1 ZINC000095584838 563188622 /nfs/dbraw/zinc/18/86/22/563188622.db2.gz RTXUCZCQTDIGRM-UHFFFAOYSA-N 1 0 446.573 6.645 1 30 IKEFRO O=C(Cn1c[n+]([C@@H](c2cc3ccccc3o2)c2ccccc2)c2ccccc21)c1ccccc1 ZINC000095590681 563190110 /nfs/dbraw/zinc/19/01/10/563190110.db2.gz AWOUAUWGSGJJHS-SSEXGKCCSA-N 1 0 443.526 6.196 1 30 IKEFRO CCc1n(CC(=O)c2ccc(O)cc2)cc[n+]1[C@H](c1cc2ccccc2o1)c1ccccc1 ZINC000095591475 563190296 /nfs/dbraw/zinc/19/02/96/563190296.db2.gz WPAVACKPLITGTA-NDEPHWFRSA-O 1 0 437.519 5.310 1 30 IKEFRO CCCCCCCCOc1c(OC)ccc2cc3[n+](cc21)CCc1cc2c(cc1-3)OCO2 ZINC000095597423 563191889 /nfs/dbraw/zinc/19/18/89/563191889.db2.gz ZHBKNDVNMWMDRA-UHFFFAOYSA-N 1 0 434.556 5.827 1 30 IKEFRO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)[C@H](C)C(=NOCc3ccccc3)[C@@H]2C)cc1 ZINC000096903177 563197536 /nfs/dbraw/zinc/19/75/36/563197536.db2.gz ZFHATFITEXXCIG-YTIACTDOSA-N 1 0 444.575 5.934 1 30 IKEFRO N#Cc1c(Cl)nc(NC2CC[NH+](Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1 ZINC000096913132 563197820 /nfs/dbraw/zinc/19/78/20/563197820.db2.gz RVJXOEYVNUBNPU-UHFFFAOYSA-N 1 0 427.939 5.222 1 30 IKEFRO COc1ccc([C@H]2CC(=NOC(=O)c3ccccc3)C[C@@H](c3ccc(OC)cc3)[N@@H+]2C)cc1 ZINC000096931368 563198712 /nfs/dbraw/zinc/19/87/12/563198712.db2.gz SILCZTYZPXIOQA-WMPKNSHKSA-N 1 0 444.531 5.425 1 30 IKEFRO O=C(C[n+]1cn(Cc2cc3ccccc3o2)c2ccccc21)c1ccc(Br)cc1 ZINC000096930250 563198758 /nfs/dbraw/zinc/19/87/58/563198758.db2.gz KVTRNYSVQDGYDY-UHFFFAOYSA-N 1 0 446.324 5.369 1 30 IKEFRO CC[N+]1(C)CC[C@@](O)(/C=C/c2ccc(Cl)cc2)[C@@H](C(=O)C=Cc2ccc(Cl)cc2)C1 ZINC000031895270 717120414 /nfs/dbraw/zinc/12/04/14/717120414.db2.gz NENJSPDIPUQAKN-PXESAOOVSA-N 1 0 445.410 5.507 1 30 IKEFRO CCCCCCCCCCCCCCCC(=O)N(C)CCC[N+](C)(C)Cc1ccccc1 ZINC000096906283 717141590 /nfs/dbraw/zinc/14/15/90/717141590.db2.gz BFWPRJOKZHDAQW-UHFFFAOYSA-N 1 0 445.756 7.593 1 30 IKEFRO O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccccc1 ZINC000103288781 717146608 /nfs/dbraw/zinc/14/66/08/717146608.db2.gz KHCXXQYHUVQGEE-DZHMJCDGSA-O 1 0 449.615 5.004 1 30 IKEFRO CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1Cl ZINC000169337887 717155810 /nfs/dbraw/zinc/15/58/10/717155810.db2.gz FSWWIYLSZKEFRU-UHFFFAOYSA-N 1 0 429.540 9.051 1 30 IKEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@@]2(CC[C@@H]1C[C@@H]2C=Cc3ccccc3[C@@H]2C1)[C@H]([NH3+])C=O ZINC000085544940 291394775 /nfs/dbraw/zinc/39/47/75/291394775.db2.gz FNTYARBWOLYXCZ-LORMVAPQSA-N 1 0 429.648 6.374 1 30 biogenic,in-vitro IKEFRO C=CC[C@@H]1C(=O)N(CC[NH+](C)C)c2cccc(C(F)(F)F)c2C[C@@H]1c1ccc(OC)cc1 ZINC000000597182 562918530 /nfs/dbraw/zinc/91/85/30/562918530.db2.gz NNPLWRUDJVFIJN-VQTJNVASSA-N 1 0 446.513 5.141 1 30 IKEFRO CC[N@@H+]1CC[C@@](O)(/C=C/c2ccc(Cl)cc2)[C@H](C(=O)C=Cc2ccc(Cl)cc2)C1 ZINC000001635085 562923431 /nfs/dbraw/zinc/92/34/31/562923431.db2.gz PYGIJQFAQRQZHN-YGUBBZAJSA-N 1 0 430.375 5.362 1 30 IKEFRO CC(C)[NH+](CCOc1ccc(NC(=Nc2ccc(F)cc2)c2ccccc2)cc1)C(C)C ZINC000001853227 562924873 /nfs/dbraw/zinc/92/48/73/562924873.db2.gz NRYLHBMQGSHPDF-UHFFFAOYSA-N 1 0 433.571 6.514 1 30 IKEFRO CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC[N@@H+](C)CC/C=C(\C)CC[C@H]1OC1(C)C ZINC000005158554 562943787 /nfs/dbraw/zinc/94/37/87/562943787.db2.gz QVSSLEUYYYXQOL-CEIVSQKNSA-N 1 0 429.733 8.412 1 30 IKEFRO COc1ccc2nc(N=NC=C(C)NNc3cc(C)c4cc(OC)ccc4[nH+]3)cc(C)c2c1 ZINC000005580885 562944216 /nfs/dbraw/zinc/94/42/16/562944216.db2.gz VPNZSDZFAAISSE-ASCTXYMMSA-N 1 0 442.523 5.303 1 30 IKEFRO C=CC[N@H+](C)CCCCCCOc1ccc2c(c1)occ2-c1ccc(Br)cc1 ZINC000012501928 562982587 /nfs/dbraw/zinc/98/25/87/562982587.db2.gz JYNZIOFUHBJABQ-UHFFFAOYSA-N 1 0 442.397 6.919 1 30 in-vivo IKEFRO C=CCOc1c(Cl)cc(Cl)cc1C[NH2+]CCCNc1cc(=O)c2ccccc2[nH]1 ZINC000013487764 562989585 /nfs/dbraw/zinc/98/95/85/562989585.db2.gz AEQYLFBWYJQSDJ-UHFFFAOYSA-N 1 0 432.351 5.404 1 30 IKEFRO C=CC[N@@H+](C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)csc2c1 ZINC000013519676 562991215 /nfs/dbraw/zinc/99/12/15/562991215.db2.gz LLPVLKAPTAKNIR-SNAWJCMRSA-N 1 0 428.395 6.384 1 30 IKEFRO CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC[N@@H+](C)CC/C=C(\C)CC[C@@H]1OC1(C)C ZINC000013524785 562991486 /nfs/dbraw/zinc/99/14/86/562991486.db2.gz QVSSLEUYYYXQOL-RZMYASGSSA-N 1 0 429.733 8.412 1 30 IKEFRO C/C=C(\C)C(=O)NC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[NH+](C)C)[C@@]4(C)CC[C@@H]32)C1=O ZINC000013587853 562995813 /nfs/dbraw/zinc/99/58/13/562995813.db2.gz VWQAUBJBEMSAFZ-QJRNPGCNSA-N 1 0 440.672 5.351 1 30 IKEFRO C[NH+](C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000013648095 562998844 /nfs/dbraw/zinc/99/88/44/562998844.db2.gz TWIOADNIUSVZGY-UHFFFAOYSA-N 1 0 436.918 5.618 1 30 IKEFRO COc1ccc(C2(O)CC[NH+](CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000013674263 563000290 /nfs/dbraw/zinc/00/02/90/563000290.db2.gz FFRLOIAKURWWBT-UHFFFAOYSA-N 1 0 440.587 5.269 1 30 IKEFRO N#CC(CCC[N@H+]1CC=C(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000013674291 563000314 /nfs/dbraw/zinc/00/03/14/563000314.db2.gz SBTDSQSUVHMWSP-UHFFFAOYSA-N 1 0 426.991 6.719 1 30 IKEFRO N#CC(CCC[NH+]1CCN(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000013674289 563000327 /nfs/dbraw/zinc/00/03/27/563000327.db2.gz VPNIQTLKZFUCQM-UHFFFAOYSA-N 1 0 429.995 5.752 1 30 IKEFRO CC1=C(c2ccccc2)Cc2ccc(OCCCCCC[NH+]3CCC(O)CC3)cc2C1=O ZINC000013834841 563012080 /nfs/dbraw/zinc/01/20/80/563012080.db2.gz PWLUOPBBSJZIGI-UHFFFAOYSA-N 1 0 433.592 5.295 1 30 IKEFRO COc1ccc([S@](=O)c2ccc([C@@H](C#N)C3CC[NH+](C4CCCCC4)CC3)cc2)cc1 ZINC000026267981 563030334 /nfs/dbraw/zinc/03/03/34/563030334.db2.gz UXBPYISKBNGZMG-NEEKEDPPSA-N 1 0 436.621 5.514 1 30 IKEFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(N=[N+]=[N-])cc2[nH+]c2c(C)cccc12 ZINC000026841107 563037516 /nfs/dbraw/zinc/03/75/16/563037516.db2.gz DTAKJBSJVRKEMD-UHFFFAOYSA-N 1 0 448.508 5.762 1 30 IKEFRO CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CC[NH+](C(C)(C)C)CC3)cc2)c1 ZINC000027197116 563040514 /nfs/dbraw/zinc/04/05/14/563040514.db2.gz VQYXNZIEKJIVRK-SANMLTNESA-N 1 0 446.639 5.044 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(CCC[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027713445 563045648 /nfs/dbraw/zinc/04/56/48/563045648.db2.gz BSZJNWMEMHUSBY-UHFFFAOYSA-N 1 0 443.587 5.219 1 30 IKEFRO COc1ccc(CC[N@H+](C)[C@@H](C)CCc2cc(F)ccc2C#Cc2ccccc2)cc1OC ZINC000027720932 563045902 /nfs/dbraw/zinc/04/59/02/563045902.db2.gz MDYJGYUQTDAEMD-QFIPXVFZSA-N 1 0 445.578 5.738 1 30 IKEFRO C[NH+](C)CC[C@@H](CNC(=O)Nc1ccc(F)c(F)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028110592 563050814 /nfs/dbraw/zinc/05/08/14/563050814.db2.gz HAKILFWONMRBIW-QFIPXVFZSA-N 1 0 448.517 5.360 1 30 IKEFRO C[NH+](C)CC[C@H](CNC(=O)Nc1cccc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028112939 563050931 /nfs/dbraw/zinc/05/09/31/563050931.db2.gz VIBIQBCOLRUYES-HSZRJFAPSA-N 1 0 446.982 5.736 1 30 IKEFRO N#Cc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2C[NH+]2CCC(Cc3ccc(F)cc3)CC2)c1 ZINC000028117898 563051019 /nfs/dbraw/zinc/05/10/19/563051019.db2.gz ODVYSSIPDMNFIA-JYFHCDHNSA-N 1 0 448.586 5.332 1 30 IKEFRO CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@@H]([N@H+](C)[C@@H]1CCCc3ccccc31)C2 ZINC000028135646 563051555 /nfs/dbraw/zinc/05/15/55/563051555.db2.gz FRZRQGVRAANXRI-AUSIDOKSSA-N 1 0 435.637 5.861 1 30 IKEFRO COc1ccc(C(=O)/C=C/c2cc(-c3ccccc3OC)ccc2OCC[NH+](C)C)c(F)c1 ZINC000028476395 563055729 /nfs/dbraw/zinc/05/57/29/563055729.db2.gz OLSNWYIUSJPPHT-UKTHLTGXSA-N 1 0 449.522 5.346 1 30 IKEFRO C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(-c3ccccn3)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000028760760 563063687 /nfs/dbraw/zinc/06/36/87/563063687.db2.gz ZDXWLVFBWXZKLT-WENCSYSZSA-N 1 0 427.592 5.427 1 30 IKEFRO N=C(Nc1ccc2nc(NC3CC[NH+](Cc4ccccc4)CC3)sc2c1)c1cccs1 ZINC000028818925 563065066 /nfs/dbraw/zinc/06/50/66/563065066.db2.gz MPTXKTCXRIUELW-UHFFFAOYSA-N 1 0 447.633 5.471 1 30 IKEFRO N#CC1(c2ccccc2)CC[NH+](CCCNC(=O)[C@@H](c2ccccc2)C2CCCCC2)CC1 ZINC000029388477 563078718 /nfs/dbraw/zinc/07/87/18/563078718.db2.gz ZZLUJXKQWVKZFY-MHZLTWQESA-N 1 0 443.635 5.414 1 30 IKEFRO N#Cc1cccc(NC(=O)NCCC[N@H+]2CCC[C@@H](Cc3ccc(C(F)(F)F)cc3)C2)c1 ZINC000029390529 563078841 /nfs/dbraw/zinc/07/88/41/563078841.db2.gz PNDYVSXOBJDAPK-FQEVSTJZSA-N 1 0 444.501 5.043 1 30 IKEFRO CCOC(=O)c1cnc(NC(=NC2CCCCC2)Nc2cc(C)[nH+]c3ccccc23)s1 ZINC000029570572 563083043 /nfs/dbraw/zinc/08/30/43/563083043.db2.gz JFTBBXZSHOTYAG-UHFFFAOYSA-N 1 0 437.569 5.198 1 30 IKEFRO CCOC(=O)c1csc(NC(=NC2CCCCC2)Nc2cc(C)[nH+]c3ccccc23)n1 ZINC000029571912 563083063 /nfs/dbraw/zinc/08/30/63/563083063.db2.gz MKQCTDFHNGWRNK-UHFFFAOYSA-N 1 0 437.569 5.198 1 30 IKEFRO CC[N@@H+]1CC[C@@](O)(/C=C/c2ccc(C(C)C)cc2)[C@@H](C(=O)C=Cc2ccc(C(C)C)cc2)C1 ZINC000031895249 563083668 /nfs/dbraw/zinc/08/36/68/563083668.db2.gz WZLWYHADODLHEK-UYDYHZRLSA-N 1 0 445.647 6.302 3 30 IKEFRO CC[N@H+](CCO)CCCC#Cc1ccc2c(c1)snc2-c1ccc(Br)cc1 ZINC000034353996 563086146 /nfs/dbraw/zinc/08/61/46/563086146.db2.gz WGFNYNVHQAKQPA-UHFFFAOYSA-N 1 0 443.410 5.172 1 30 IKEFRO CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](NC(=[NH2+])Nc5ccccc5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000036126821 563091217 /nfs/dbraw/zinc/09/12/17/563091217.db2.gz BFUBGEOPCXZUKU-WNYZNKIASA-N 1 0 447.667 6.258 1 30 IKEFRO C[C@@H](O[C@H]1CC[C@@H]([NH3+])[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036330259 563092837 /nfs/dbraw/zinc/09/28/37/563092837.db2.gz XRGRBIWYLQEBSZ-QJJJLASOSA-N 1 0 435.383 6.214 1 30 IKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCCCC[N+](C)(C)C)C1 ZINC000038157331 563096844 /nfs/dbraw/zinc/09/68/44/563096844.db2.gz ISNWTVUKEYBPQS-WUFINQPMSA-N 1 0 440.777 7.766 1 30 IKEFRO Clc1ccc(-c2ccc(C#Cc3ccc(OCC[NH+]4CCCC4)cc3Cl)nc2)cc1 ZINC000038732694 563098252 /nfs/dbraw/zinc/09/82/52/563098252.db2.gz SRNLTPAVSSQHFA-UHFFFAOYSA-N 1 0 437.370 5.930 1 30 IKEFRO c1ccc([C@@H]2O[C@@H]2CN2CC[NH+](CCCCn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000040862279 563108299 /nfs/dbraw/zinc/10/82/99/563108299.db2.gz OLRXGSXPJRTSMA-WDYNHAJCSA-N 1 0 439.603 5.332 1 30 IKEFRO Cc1c2cc[nH]c2ccc1Nc1c2cc(-c3csc(C[NH+](C)C)c3)sc2ncc1C#N ZINC000040934290 563112379 /nfs/dbraw/zinc/11/23/79/563112379.db2.gz YSWBUBWIVNTGAC-UHFFFAOYSA-N 1 0 443.601 6.491 1 30 IKEFRO CCCCCCCCCCCCCCCCCC[NH2+][C@@H]1CCc2cccc(OC)c2C1 ZINC000042923389 563116191 /nfs/dbraw/zinc/11/61/91/563116191.db2.gz XXPQJQRQRKPBPZ-HHHXNRCGSA-N 1 0 429.733 8.404 1 30 IKEFRO CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCC[NH+](C)C)cc1 ZINC000042989167 563116250 /nfs/dbraw/zinc/11/62/50/563116250.db2.gz VKFCHHYJNREGBW-OCOZRVBESA-N 1 0 445.688 7.275 1 30 IKEFRO COc1ccc([C@@H]2C/C(=N\OCc3ccccc3)[C@H](C)[C@@H](c3ccc(OC)cc3)[NH2+]2)cc1 ZINC000043018130 563116900 /nfs/dbraw/zinc/11/69/00/563116900.db2.gz KSWGDPWSHNQZOJ-KGBOAKTNSA-N 1 0 430.548 5.688 1 30 IKEFRO CCCCCCC[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2 ZINC000043077738 563118421 /nfs/dbraw/zinc/11/84/21/563118421.db2.gz MVFGNQQJJQEHLD-OQNFHVEWSA-N 1 0 434.600 5.026 1 30 IKEFRO CCCCCCCCCCCCCCCCCC[N@@H+]1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1 ZINC000043260921 563119791 /nfs/dbraw/zinc/11/97/91/563119791.db2.gz QHWWHLXUJBNTJR-MFMCTBQISA-N 1 0 447.792 8.677 1 30 IKEFRO CCCCCCCCCCCOc1c(OC)cc(N[C@H](C)CCC[NH3+])c2nccc(C)c21 ZINC000043409316 563120240 /nfs/dbraw/zinc/12/02/40/563120240.db2.gz QCINZYHUYOQRMH-JOCHJYFZSA-N 1 0 443.676 7.001 1 30 IKEFRO CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]([NH3+])COCc1ccccc1 ZINC000043463227 563120497 /nfs/dbraw/zinc/12/04/97/563120497.db2.gz ZLWMZXIMXWOHBG-MHZLTWQESA-N 1 0 446.720 6.908 1 30 IKEFRO CCCCCCCCCCCCCCOc1ccc(CNC(=O)c2ccc[n+](C)c2)cc1 ZINC000043911381 563121477 /nfs/dbraw/zinc/12/14/77/563121477.db2.gz YRABVLOMTSTERD-UHFFFAOYSA-O 1 0 439.664 6.521 1 30 IKEFRO CCCCCCCNC(=O)Oc1ccc2c(c1)c(C)cn2[N@H+](CCC)c1ccncc1F ZINC000044117546 563121646 /nfs/dbraw/zinc/12/16/46/563121646.db2.gz PEQCQYWCZXAUJF-UHFFFAOYSA-N 1 0 440.563 6.222 1 30 IKEFRO N#CCCN1CC[NH+](Cc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)CC1 ZINC000045188484 563123093 /nfs/dbraw/zinc/12/30/93/563123093.db2.gz IHUDJQWOZKJCQW-UHFFFAOYSA-N 1 0 439.538 5.067 1 30 IKEFRO N#Cc1ccc(C[NH+]2CCC(Oc3ccc(NC(=O)c4ccccc4)cc3Cl)CC2)cc1 ZINC000045188563 563123145 /nfs/dbraw/zinc/12/31/45/563123145.db2.gz JNHAZSMXOKKJQW-UHFFFAOYSA-N 1 0 445.950 5.507 1 30 IKEFRO O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000045254038 563126944 /nfs/dbraw/zinc/12/69/44/563126944.db2.gz WOFKIFYQOJJURB-SFQUDFHCSA-N 1 0 445.478 6.936 1 30 IKEFRO C[C@@H](C[NH+](C)C)Oc1ccc2[nH]c(-c3cccc(OCc4ccccc4)c3)nc2c1C#N ZINC000045315037 563129805 /nfs/dbraw/zinc/12/98/05/563129805.db2.gz ZMAHRMASHRRGSY-SFHVURJKSA-N 1 0 426.520 5.009 1 30 IKEFRO CO/[NH+]=C(\C)c1ccc(Nc2cc(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc32)cc1 ZINC000045336625 563131506 /nfs/dbraw/zinc/13/15/06/563131506.db2.gz HSFXVGVYGQJRGL-URYLQBCASA-N 1 0 428.448 6.020 1 30 IKEFRO CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1CCC[N@H+](Cc2ccc(/C=C/C(=O)NO)cc2F)C1 ZINC000049068919 563137539 /nfs/dbraw/zinc/13/75/39/563137539.db2.gz ILQPFWGPYWQTHJ-VSFZPWCASA-N 1 0 449.570 5.503 1 30 IKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(C[NH+]2CCCCC2)c1 ZINC000049109372 563138141 /nfs/dbraw/zinc/13/81/41/563138141.db2.gz VKWRGMLRFOFLFQ-CMDGGOBGSA-N 1 0 447.586 6.643 1 30 IKEFRO COCC[NH2+]Cc1cccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1 ZINC000049124729 563138846 /nfs/dbraw/zinc/13/88/46/563138846.db2.gz ZKROVQCECIHHES-VOTSOKGWSA-N 1 0 437.547 5.393 1 30 IKEFRO C=C[C@H]1C[N@H+](CCCCCCC)CC[C@H]1C[C@@H](O)Cc1cc[nH]c2cc(=O)c(OC)cc1-2 ZINC000049604928 563138984 /nfs/dbraw/zinc/13/89/84/563138984.db2.gz XQOPWIPFVNZVOR-QNWVGRARSA-N 1 0 440.628 5.337 1 30 IKEFRO C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccc(C#N)cc3)ccc21 ZINC000058582467 563145159 /nfs/dbraw/zinc/14/51/59/563145159.db2.gz NDBCFJNXVCOSEG-BBELGVGPSA-N 1 0 426.535 5.983 1 30 IKEFRO O=C(Nc1ccccc1)O/N=C(/[C@@H](C[NH+]1CCCCC1)C1CCCCC1)C1CCCCC1 ZINC000064298253 563152677 /nfs/dbraw/zinc/15/26/77/563152677.db2.gz BITSZYHTCSZNBS-XLPMDEKGSA-N 1 0 439.644 6.854 1 30 IKEFRO CCCCCCCCn1cc(C[NH+]2CCN(C)CC2)c2cc(-c3cccc(C)c3)ccc21 ZINC000064526540 563154314 /nfs/dbraw/zinc/15/43/14/563154314.db2.gz REUJZSJBNLZWRB-UHFFFAOYSA-N 1 0 431.668 6.725 1 30 IKEFRO N#Cc1cccc(OC2CC[NH+]([C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)c1 ZINC000072184383 563167761 /nfs/dbraw/zinc/16/77/61/563167761.db2.gz FEZAAXYKVXVJNY-DEOSSOPVSA-N 1 0 437.465 5.605 1 30 IKEFRO N#Cc1cccc(OC2CC[NH+]([C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)c1 ZINC000072184384 563167768 /nfs/dbraw/zinc/16/77/68/563167768.db2.gz FEZAAXYKVXVJNY-XMMPIXPASA-N 1 0 437.465 5.605 1 30 IKEFRO N#Cc1cc(N2CCC([NH2+][C@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)ccc1F ZINC000072185368 563168103 /nfs/dbraw/zinc/16/81/03/563168103.db2.gz PUKDCBQBWIYUFD-XMMPIXPASA-N 1 0 438.909 5.233 1 30 IKEFRO O=S(=O)(O[C@H](C[NH2+]Cc1ccccc1)c1ccccc1)c1cccc(Cl)c1Cl ZINC000073141471 563169062 /nfs/dbraw/zinc/16/90/62/563169062.db2.gz APFLOYDAWJNIGE-LJQANCHMSA-N 1 0 436.360 5.230 1 30 IKEFRO C[NH+](C)CCCO/N=C1\c2cc(O)ccc2-c2c1c1ccccc1nc2-c1ccc(O)cc1 ZINC000073199064 563170185 /nfs/dbraw/zinc/17/01/85/563170185.db2.gz LUJXNRPYGKEQCR-ORIPQNMZSA-N 1 0 439.515 5.014 1 30 IKEFRO CCCCCCCCCCCC(=O)c1ncc(CCCCSCCC[N+](C)(C)C)o1 ZINC000073224944 563171194 /nfs/dbraw/zinc/17/11/94/563171194.db2.gz RIOMJGSCYVMAIN-UHFFFAOYSA-N 1 0 439.730 6.930 1 30 IKEFRO CCCCCCCCOc1c(OC)ccc2c1[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000073258737 563171506 /nfs/dbraw/zinc/17/15/06/563171506.db2.gz HMYCFBILQCNZAG-PBDKAQRYSA-N 1 0 441.612 5.052 1 30 IKEFRO CCCCCCCCc1c2ccc(OC)c(OC)c2c[n+]2c1-c1cc3c(cc1CC2)OCO3 ZINC000084632094 563174703 /nfs/dbraw/zinc/17/47/03/563174703.db2.gz FOVBWACUQAEGSL-UHFFFAOYSA-N 1 0 448.583 5.999 1 30 IKEFRO CO[C@H]1Cc2sc(-c3ccc(C#N)cc3)cc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000095556194 563181409 /nfs/dbraw/zinc/18/14/09/563181409.db2.gz WWTAXZBCGVHUPJ-RUZDIDTESA-N 1 0 430.573 5.323 1 30 IKEFRO CCc1n(CC(=O)c2ccc(F)cc2)cc[n+]1[C@@H](c1cc2ccccc2o1)c1ccccc1 ZINC000095586036 563189051 /nfs/dbraw/zinc/18/90/51/563189051.db2.gz ZKMXCKSKNSYCGZ-MUUNZHRXSA-N 1 0 439.510 5.744 1 30 IKEFRO C[C@@H](CN(C(=O)c1ccccc1)c1ccccc1)/C(Nc1ccccc1)=[NH+]\c1ccccc1 ZINC000096924375 563198043 /nfs/dbraw/zinc/19/80/43/563198043.db2.gz LEARJZGFYIHMMS-QHCPKHFHSA-N 1 0 433.555 6.812 1 30 IKEFRO O=C(c1ccccc1)[C@@H](c1ccccc1)[n+]1cn(Cc2cc3ccccc3o2)c2ccccc21 ZINC000096930253 563198754 /nfs/dbraw/zinc/19/87/54/563198754.db2.gz GDIILCKEJDMANW-GDLZYMKVSA-N 1 0 443.526 6.196 1 30 IKEFRO CCCCCCCCCCCCCCCCS(=O)(=O)N(C)CC[N+](C)(CC)CC ZINC000096932787 563198961 /nfs/dbraw/zinc/19/89/61/563198961.db2.gz BIRMETWMGZVMJK-UHFFFAOYSA-N 1 0 433.767 6.216 1 30 IKEFRO C=CC[N+](C)(C)CC(C)(C)CNC(=O)CCCCCCCCCCCCCCCCC ZINC000096906265 717141294 /nfs/dbraw/zinc/14/12/94/717141294.db2.gz ZNNUVKPSMHFAKF-UHFFFAOYSA-O 1 0 437.777 7.653 1 30 IKEFRO C[N+]1(CCC2CCCCC2)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000101505008 717144915 /nfs/dbraw/zinc/14/49/15/717144915.db2.gz JGZPNRUKZCVELA-ZYWOBBODSA-N 1 0 441.683 7.244 1 30 IKEFRO CCCCCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 ZINC000101548020 717145188 /nfs/dbraw/zinc/14/51/88/717145188.db2.gz VOYFIXGQWBFAOU-QRRGNZNSSA-N 1 0 442.796 9.443 1 30 IKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@]34C=C[C@@]56[C@@H](CCO)CC[C@@H]5C[C@@H](CC3)[C@@]6(C)[NH2+]4)=CC(C)=C2C1 ZINC000085550072 291394168 /nfs/dbraw/zinc/39/41/68/291394168.db2.gz XYRLWWURMBIJIB-CUESJNDWSA-N 1 0 447.707 6.881 1 30 biogenic,in-vitro IKEFRO CCCCCCCC[NH2+]C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2cc(C)ccc21 ZINC000001621221 562923259 /nfs/dbraw/zinc/92/32/59/562923259.db2.gz BKIKZDUQOKPLLA-SANMLTNESA-N 1 0 425.016 6.847 1 30 IKEFRO COc1ccc(C(=Nc2ccccc2)Nc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)cc1 ZINC000001853217 562924870 /nfs/dbraw/zinc/92/48/70/562924870.db2.gz RZKDEOYYOPRASF-UHFFFAOYSA-N 1 0 445.607 6.383 1 30 IKEFRO C[NH+](C)CC#CCCC1(C2(O)c3ccccc3Sc3ccccc32)SCCCS1 ZINC000001913788 562925396 /nfs/dbraw/zinc/92/53/96/562925396.db2.gz JAAOXJMJQPWVOE-UHFFFAOYSA-N 1 0 441.687 5.299 1 30 IKEFRO CC[N@@H+]1CC[C@](O)(/C=C/c2ccc(Cl)cc2)[C@@H](C(=O)C=Cc2ccc(Cl)cc2)C1 ZINC000002004568 562925548 /nfs/dbraw/zinc/92/55/48/562925548.db2.gz PYGIJQFAQRQZHN-ZOAQTADBSA-N 1 0 430.375 5.362 1 30 IKEFRO CC(C)[NH+](CCSc1ccc(NC(=Nc2ccccc2)c2ccccc2)cc1)C(C)C ZINC000005314630 562943954 /nfs/dbraw/zinc/94/39/54/562943954.db2.gz KDXHACCUXXYXIT-UHFFFAOYSA-N 1 0 431.649 7.088 1 30 IKEFRO C=CC[C@H]1C(=O)N(CC[NH+](C)C)c2ccc(C(F)(F)F)cc2C[C@H]1c1ccc(OC)cc1 ZINC000013450694 562987374 /nfs/dbraw/zinc/98/73/74/562987374.db2.gz IAPGWKTZZFXDJK-YADHBBJMSA-N 1 0 446.513 5.141 1 30 IKEFRO N#Cc1cccc(NC(=O)Nc2ccccc2C[NH+]2CCC(Cc3ccc(F)cc3)CC2)c1 ZINC000013475798 562988964 /nfs/dbraw/zinc/98/89/64/562988964.db2.gz QYTAAHGSIMUUTK-UHFFFAOYSA-N 1 0 442.538 5.796 1 30 IKEFRO Fc1ccc(C(OCCC2CC[NH+](CC#Cc3ccccc3)CC2)c2ccc(F)cc2)cc1 ZINC000013491396 562990447 /nfs/dbraw/zinc/99/04/47/562990447.db2.gz QGSJJLSDNPKNBC-UHFFFAOYSA-N 1 0 445.553 6.225 1 30 IKEFRO C=CC[N@@H+](C[C@H]1C[C@@H]1COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1 ZINC000013519667 562991203 /nfs/dbraw/zinc/99/12/03/562991203.db2.gz ICPGWJRDLWZVKA-WOJBJXKFSA-N 1 0 440.381 5.345 1 30 in-vitro IKEFRO C=CC[N@H+](C)CCCCCCOc1ccc2c(c1)onc2-c1ccc(Br)cc1 ZINC000013519679 562991254 /nfs/dbraw/zinc/99/12/54/562991254.db2.gz VCDXTQIRGMIUCZ-UHFFFAOYSA-N 1 0 443.385 6.314 1 30 IKEFRO COc1ccc([C@@](C#N)(CCC[NH2+]C2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556922 562993191 /nfs/dbraw/zinc/99/31/91/562993191.db2.gz WSQZZMMEVYWGEL-GDLZYMKVSA-N 1 0 440.587 6.261 1 30 IKEFRO COc1ccc([C@](C#N)(CC#CC[N@H+](C)CC23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC ZINC000013556977 562993328 /nfs/dbraw/zinc/99/33/28/562993328.db2.gz ZJKRKHWGVUOOGZ-BIRCUGHBSA-N 1 0 448.651 5.663 1 30 IKEFRO COc1cc2c(cc1OCC1CC[NH+](C)CC1)ncc(C#N)c2Nc1ccc(C)cc1C ZINC000013559852 562994058 /nfs/dbraw/zinc/99/40/58/562994058.db2.gz YCFQNCQMGGRGHM-UHFFFAOYSA-N 1 0 430.552 5.196 1 30 IKEFRO CC[N@H+](C)CC#CCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1 ZINC000013821755 563010099 /nfs/dbraw/zinc/01/00/99/563010099.db2.gz PAJBSDJPMSOFNV-UHFFFAOYSA-N 1 0 439.646 5.330 1 30 IKEFRO C=CCCCCCC[C@@H](O)CN1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000022452386 563025590 /nfs/dbraw/zinc/02/55/90/563025590.db2.gz HZNZNPXUJSDMGW-AREMUKBSSA-N 1 0 432.652 5.380 1 30 IKEFRO C=C(Cc1ccccc1)C[NH+]1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000023360873 563027132 /nfs/dbraw/zinc/02/71/32/563027132.db2.gz WBZDGCPWORXWIT-UHFFFAOYSA-N 1 0 426.604 5.209 1 30 IKEFRO COc1ccc([S@@](=O)c2ccc([C@@H](C#N)C3CC[NH+](C4CCCCC4)CC3)cc2)cc1 ZINC000026267972 563030342 /nfs/dbraw/zinc/03/03/42/563030342.db2.gz UXBPYISKBNGZMG-MXBOTTGLSA-N 1 0 436.621 5.514 1 30 IKEFRO N#CC(CCC[N@H+]1CCC[C@](O)(c2ccc(F)cc2)C1)(c1ccccc1)c1ccccc1 ZINC000027524832 563043223 /nfs/dbraw/zinc/04/32/23/563043223.db2.gz IJMJLEIMOMJILP-MUUNZHRXSA-N 1 0 428.551 5.399 1 30 IKEFRO N#C[C@]1(CCC[NH+]2CCC(c3ccccc3)CC2)c2ccccc2CSc2ccccc21 ZINC000027526045 563043283 /nfs/dbraw/zinc/04/32/83/563043283.db2.gz FNFIXSYORXCNOM-GDLZYMKVSA-N 1 0 438.640 6.762 1 30 IKEFRO N#C[C@H](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1C(F)(F)F ZINC000027525702 563043291 /nfs/dbraw/zinc/04/32/91/563043291.db2.gz ZXQCBPIZIWFKID-KRWDZBQOSA-N 1 0 436.905 5.730 1 30 IKEFRO COc1ccc(CC[N@H+](C)[C@H](C)CCc2cc(F)ccc2C#Cc2ccccc2)cc1OC ZINC000027720938 563045842 /nfs/dbraw/zinc/04/58/42/563045842.db2.gz MDYJGYUQTDAEMD-JOCHJYFZSA-N 1 0 445.578 5.738 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(CC[C@H](C)[NH2+]CCc2ccc(OC)c(OC)c2)c1 ZINC000027721020 563045848 /nfs/dbraw/zinc/04/58/48/563045848.db2.gz JQBFQIXHYCRQFZ-QFIPXVFZSA-N 1 0 443.587 5.266 1 30 IKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027731247 563046229 /nfs/dbraw/zinc/04/62/29/563046229.db2.gz HFTCHLFZXQTLAS-QFIPXVFZSA-N 1 0 443.587 5.218 1 30 IKEFRO COc1ccc(C(=[NH2+])N[C@H](Cc2c[nH]c3ccccc23)c2nc(-c3ccccc3)c[nH]2)cc1 ZINC000028094097 563050433 /nfs/dbraw/zinc/05/04/33/563050433.db2.gz FPROEWGCWWRFDP-XMMPIXPASA-N 1 0 435.531 5.256 1 30 IKEFRO C[NH+](C)CC[C@@H](CNC(=O)Nc1ccc(Cl)cc1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028102600 563050614 /nfs/dbraw/zinc/05/06/14/563050614.db2.gz BEEFHERHLUAGIW-QHCPKHFHSA-N 1 0 446.982 5.736 1 30 IKEFRO CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@H]([N@H+](C)[C@@H]1CCCc3ccccc31)C2 ZINC000028135639 563051540 /nfs/dbraw/zinc/05/15/40/563051540.db2.gz FRZRQGVRAANXRI-WMZHIEFXSA-N 1 0 435.637 5.861 1 30 IKEFRO CCCCCC[C@@H](C)OC(=O)CC(=O)C[n+]1ccc(C=Cc2cccc3ccccc23)cc1 ZINC000028221998 563051742 /nfs/dbraw/zinc/05/17/42/563051742.db2.gz PWVDOQNTUBABHM-POICXBNUSA-N 1 0 444.595 6.159 1 30 IKEFRO N#CC(CCC[NH2+]Cc1cc2ccccc2c2ccccc12)(c1ccccc1)c1ccccc1 ZINC000029408153 563079604 /nfs/dbraw/zinc/07/96/04/563079604.db2.gz ULIJOPIKAWJSOV-UHFFFAOYSA-N 1 0 440.590 7.373 1 30 IKEFRO N#Cc1ccc(/C=C/C(=O)NCCCCC[NH+]2CCC(c3c[nH]c4ccccc43)CC2)cc1 ZINC000029483099 563081207 /nfs/dbraw/zinc/08/12/07/563081207.db2.gz XKGRJLFRTKBNGI-OUKQBFOZSA-N 1 0 440.591 5.219 1 30 IKEFRO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC[NH+](CC)CC)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000031900961 563083755 /nfs/dbraw/zinc/08/37/55/563083755.db2.gz FRFIBWKMAMDHAY-IKGDYTMASA-N 1 0 426.645 5.028 1 30 IKEFRO CCCCN/C(=[NH+]/CCCC)SCc1nc2ccccc2c(=O)n1-c1ccccc1C ZINC000033828669 563084789 /nfs/dbraw/zinc/08/47/89/563084789.db2.gz OBPXNQFDYQSORG-UHFFFAOYSA-N 1 0 436.625 5.473 1 30 IKEFRO CCCCCCCCC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C ZINC000036093038 563090992 /nfs/dbraw/zinc/09/09/92/563090992.db2.gz OIRVABZCOMKCDZ-HXUWFJFHSA-N 1 0 436.040 5.113 1 30 IKEFRO CCCCCCCCCCCCCCCCSC[C@H](C[N+](C)(C)C[C@@H](O)CO)OC ZINC000038143149 563096162 /nfs/dbraw/zinc/09/61/62/563096162.db2.gz GQZXLVIWYCWCSJ-RPBOFIJWSA-N 1 0 448.778 5.646 1 30 IKEFRO CCCCCCCCCCCCCCCCSC[C@H](C[N+](C)(C)C[C@H](O)CO)OC ZINC000038143147 563096163 /nfs/dbraw/zinc/09/61/63/563096163.db2.gz GQZXLVIWYCWCSJ-DQEYMECFSA-N 1 0 448.778 5.646 1 30 IKEFRO CCCCCCCCCCCCCCC(=O)N1CCC(CCC2CC[NH+](C)CC2)CC1 ZINC000038153849 563096684 /nfs/dbraw/zinc/09/66/84/563096684.db2.gz PNPBQWBSRANMEX-UHFFFAOYSA-N 1 0 434.753 7.438 1 30 IKEFRO N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CC[NH2+]CC3)cc2)c1 ZINC000038157892 563096839 /nfs/dbraw/zinc/09/68/39/563096839.db2.gz WBKWYXGKFKATLZ-UHFFFAOYSA-N 1 0 445.513 5.544 1 30 IKEFRO CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)C[N@H+](C)[C@H]1[C@H]2C ZINC000038254119 563097267 /nfs/dbraw/zinc/09/72/67/563097267.db2.gz MWLZYTHDYNEXEN-CXHJXZPGSA-N 1 0 437.668 5.942 1 30 IKEFRO Cc1c2cc[nH]c2ccc1Nc1c2cc(-c3cncc(C[NH+](C)C)c3)sc2ncc1C#N ZINC000040410891 563101657 /nfs/dbraw/zinc/10/16/57/563101657.db2.gz QGLALYPAHULRIM-UHFFFAOYSA-N 1 0 438.560 5.825 1 30 IKEFRO CC(C)c1cccc(C(C)C)c1-[n+]1ccn(CC(=O)c2ccc(Br)cc2)c1 ZINC000040828691 563107063 /nfs/dbraw/zinc/10/70/63/563107063.db2.gz ZMAOSHJVAXPCDT-UHFFFAOYSA-N 1 0 426.378 5.657 1 30 IKEFRO CCCCCCCCCCCCCCCCOC[C@@H](C[N+]1(C)CCC(O)CC1)OCC ZINC000042784572 563115656 /nfs/dbraw/zinc/11/56/56/563115656.db2.gz GVLHXOVWNGLPOS-QBYNGQAISA-N 1 0 442.749 6.491 1 30 IKEFRO CCCCCCCCCCCCCCCCOC[C@H](COCCC[N+](C)(C)C)OC ZINC000042784629 563115759 /nfs/dbraw/zinc/11/57/59/563115759.db2.gz KBFFGJHKQIBKMZ-AREMUKBSSA-N 1 0 430.738 6.612 1 30 IKEFRO CCCCCCCCCCCCCCC(=O)N1CCC(C2CCN(CC[NH3+])CC2)CC1 ZINC000042890299 563116068 /nfs/dbraw/zinc/11/60/68/563116068.db2.gz HEZMYPIWSIXHCI-UHFFFAOYSA-N 1 0 435.741 5.987 1 30 IKEFRO CCCCCCCCCCCCCCCCCC[NH2+][C@H]1CCc2cccc(OC)c2C1 ZINC000042923393 563116133 /nfs/dbraw/zinc/11/61/33/563116133.db2.gz XXPQJQRQRKPBPZ-MHZLTWQESA-N 1 0 429.733 8.404 1 30 IKEFRO CCCCCCCCCCCCCCCCCC[NH2+][C@@H]1CCc2ccc(OC)cc2C1 ZINC000042923472 563116164 /nfs/dbraw/zinc/11/61/64/563116164.db2.gz IJOJZZRIPHFIBA-MUUNZHRXSA-N 1 0 429.733 8.404 1 30 IKEFRO CCCCCCCCCCCCCCCCCC[NH2+][C@H]1CCc2c(cccc2OC)C1 ZINC000042923456 563116175 /nfs/dbraw/zinc/11/61/75/563116175.db2.gz ZDYZYBJCZJDFKS-MHZLTWQESA-N 1 0 429.733 8.404 1 30 IKEFRO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)C/C(=N\OCc3ccccc3)[C@@H]2C)cc1 ZINC000043018124 563116913 /nfs/dbraw/zinc/11/69/13/563116913.db2.gz KSWGDPWSHNQZOJ-ZLCAXCMWSA-N 1 0 430.548 5.688 1 30 IKEFRO CCCCCCCCCCCOc1c(OC)cc(N[C@@H](C)CCC[NH3+])c2nccc(C)c21 ZINC000043409314 563120264 /nfs/dbraw/zinc/12/02/64/563120264.db2.gz QCINZYHUYOQRMH-QFIPXVFZSA-N 1 0 443.676 7.001 1 30 IKEFRO Cc1cccc2[nH]c(-c3ccc(-c4ccc(C[NH+]5CCN(CCC#N)CC5)cc4)cc3)nc21 ZINC000045167591 563122313 /nfs/dbraw/zinc/12/23/13/563122313.db2.gz BKUVODROEOZJNW-UHFFFAOYSA-N 1 0 435.575 5.237 1 30 IKEFRO N#Cc1ccc(C[N@H+]2CC[C@H](Oc3ccc(NC(=O)c4cccs4)cc3Cl)C2)cc1 ZINC000045195793 563124488 /nfs/dbraw/zinc/12/44/88/563124488.db2.gz ZTRCILMQGAMYBL-IBGZPJMESA-N 1 0 437.952 5.179 1 30 IKEFRO N#Cc1ccc(-c2ccc(C(=O)NCCCC[NH+]3CCC(c4ccncc4)CC3)cc2)cc1 ZINC000045201103 563124562 /nfs/dbraw/zinc/12/45/62/563124562.db2.gz NSBLRHTXXOACSF-UHFFFAOYSA-N 1 0 438.575 5.010 1 30 IKEFRO N#Cc1cccc(NC(=O)Nc2cccc(OC3CC[NH+](Cc4ccccc4)CC3)c2)c1 ZINC000045227740 563125613 /nfs/dbraw/zinc/12/56/13/563125613.db2.gz HRCNUEGHELHBLU-UHFFFAOYSA-N 1 0 426.520 5.246 1 30 IKEFRO CCOc1ccc(Nc2c(C)c(NCCC[NH2+]C3CCCCC3)c(C#N)c3ccnn32)cc1 ZINC000045244993 563126291 /nfs/dbraw/zinc/12/62/91/563126291.db2.gz VYMSNEOWGOFYJM-UHFFFAOYSA-N 1 0 446.599 5.381 1 30 IKEFRO O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000045283662 563127904 /nfs/dbraw/zinc/12/79/04/563127904.db2.gz IVJURFPRSHSYRD-WOJGMQOQSA-N 1 0 434.926 7.681 1 30 IKEFRO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccccc3)[NH2+][C@@H](c3ccccc3)[C@@H]2C)n1 ZINC000045283868 563128026 /nfs/dbraw/zinc/12/80/26/563128026.db2.gz TVOVQGIWHXSTQL-VRVMEFADSA-N 1 0 448.592 5.129 1 30 IKEFRO N#Cc1ccc(C[N@H+]2CC[C@@H](Oc3ccc(NC(=O)c4ccsc4)cc3Cl)C2)cc1 ZINC000045302958 563129716 /nfs/dbraw/zinc/12/97/16/563129716.db2.gz YAFOWWZUUDPIRR-HXUWFJFHSA-N 1 0 437.952 5.179 1 30 IKEFRO C[C@H](C[NH+](C)C)Oc1ccc2[nH]c(-c3cccc(OCc4ccccc4)c3)nc2c1C#N ZINC000045315041 563129783 /nfs/dbraw/zinc/12/97/83/563129783.db2.gz ZMAHRMASHRRGSY-GOSISDBHSA-N 1 0 426.520 5.009 1 30 IKEFRO N#Cc1ccc2[nH]cc(C(=O)CCCCC[NH+](Cc3ccccc3)Cc3ccccc3)c2c1 ZINC000045334652 563131091 /nfs/dbraw/zinc/13/10/91/563131091.db2.gz CAJHGGOJEAEBNH-UHFFFAOYSA-N 1 0 435.571 6.485 1 30 IKEFRO COCC[NH2+]Cc1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1 ZINC000049111095 563138256 /nfs/dbraw/zinc/13/82/56/563138256.db2.gz GFLGIZVUCFIBRB-BQYQJAHWSA-N 1 0 437.547 5.393 1 30 IKEFRO C=C[C@H]1C[N@H+](CCCCCCC)CC[C@H]1C[C@H](O)Cc1cc[nH]c2cc(=O)c(OC)cc1-2 ZINC000049604927 563138945 /nfs/dbraw/zinc/13/89/45/563138945.db2.gz XQOPWIPFVNZVOR-FUDKSRODSA-N 1 0 440.628 5.337 1 30 IKEFRO C=CC[C@@H](C(=O)Nc1ccnc2ccc(OC)cc21)C1CC[NH+](CCCCCCC)CC1 ZINC000049626769 563139071 /nfs/dbraw/zinc/13/90/71/563139071.db2.gz WJNICPIGFWDGJR-HSZRJFAPSA-N 1 0 437.628 6.057 1 30 IKEFRO CCCCCCCCC[N@@H+]1CCc2cc3oc(=O)n(C)c3cc2[C@@H]1c1cccc(OC)c1 ZINC000049757512 563139199 /nfs/dbraw/zinc/13/91/99/563139199.db2.gz WKQKYEASPBXSOD-SANMLTNESA-N 1 0 436.596 5.838 1 30 IKEFRO CCCCCCCC[N@H+]1CC=C(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CC1 ZINC000049785029 563139682 /nfs/dbraw/zinc/13/96/82/563139682.db2.gz NZNXJWONJIQVDN-UHFFFAOYSA-N 1 0 431.599 7.332 1 30 IKEFRO CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@H]([N@H+](C)[C@H]1CCCc3ccccc31)C2 ZINC000058538672 563144218 /nfs/dbraw/zinc/14/42/18/563144218.db2.gz FRZRQGVRAANXRI-CVDCTZTESA-N 1 0 435.637 5.861 1 30 IKEFRO C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([NH3+])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058583566 563145229 /nfs/dbraw/zinc/14/52/29/563145229.db2.gz NQMOWNCSEHPLNR-ROUWMTJPSA-N 1 0 441.744 6.964 1 30 IKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1c2ccccc2cc2ccccc21 ZINC000059796697 563146723 /nfs/dbraw/zinc/14/67/23/563146723.db2.gz HQOOXVAFMSWGNO-GDLZYMKVSA-N 1 0 433.680 8.269 1 30 IKEFRO Cc1ccc(/C(=N/O)NCC[C@@H]2CCC[N@H+]2C)c(Oc2ccc3oc4ccccc4c3c2)n1 ZINC000072102471 563162837 /nfs/dbraw/zinc/16/28/37/563162837.db2.gz HQWJUCAHVRKRPP-SFHVURJKSA-N 1 0 444.535 5.291 1 30 IKEFRO CCCCCCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 ZINC000072104633 563162924 /nfs/dbraw/zinc/16/29/24/563162924.db2.gz LVVHHRQZCUILQA-AREMUKBSSA-N 1 0 445.071 6.389 1 30 IKEFRO N#Cc1c2nc3ccccc3n2c(NCC[NH+]2CCCC2)cc1-c1ccc(C(F)(F)F)cc1 ZINC000072108614 563163145 /nfs/dbraw/zinc/16/31/45/563163145.db2.gz HHQHNNZROMPBCB-UHFFFAOYSA-N 1 0 449.480 5.553 1 30 IKEFRO CCCCCCCC[C@@H](c1nc2ccccc2[nH]1)N1CC[NH+]=C1c1cc2ccccc2[nH]1 ZINC000072141351 563164631 /nfs/dbraw/zinc/16/46/31/563164631.db2.gz KZLHOLOKNWMNOA-VWLOTQADSA-N 1 0 427.596 6.598 3 30 IKEFRO CCCCCCCCCCOc1ccc(-c2nc(C[NH2+][C@H](C)CCCCC)co2)cc1 ZINC000072179873 563166651 /nfs/dbraw/zinc/16/66/51/563166651.db2.gz ASAPKXRSZPAOGB-HSZRJFAPSA-N 1 0 428.661 7.920 1 30 IKEFRO CCCCCCCCCCOc1ccc(-c2nc(C[NH2+][C@@H](C)CCCCC)co2)cc1 ZINC000072179872 563166667 /nfs/dbraw/zinc/16/66/67/563166667.db2.gz ASAPKXRSZPAOGB-QHCPKHFHSA-N 1 0 428.661 7.920 1 30 IKEFRO O=S(=O)(O[C@H](C[NH2+]Cc1ccccc1)c1ccccc1)c1c(Cl)cccc1Cl ZINC000073141476 563169070 /nfs/dbraw/zinc/16/90/70/563169070.db2.gz NSDDELBXOJHMBW-HXUWFJFHSA-N 1 0 436.360 5.230 1 30 IKEFRO O=C(Cn1cc[n+](-c2ccc(-c3cc4ccccc4o3)cc2)c1)c1ccc2ccccc2c1 ZINC000084596799 563174078 /nfs/dbraw/zinc/17/40/78/563174078.db2.gz GTNCGEIXFMZDSY-UHFFFAOYSA-N 1 0 429.499 6.214 1 30 IKEFRO CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@H](C=O)[C@H]4[NH+]1CCCC1 ZINC000084671814 563175350 /nfs/dbraw/zinc/17/53/50/563175350.db2.gz GBCXLEBCMCTFAR-GLDHDPNSSA-N 1 0 429.645 5.242 1 30 IKEFRO C/C(=N\OC(=O)[C@@H]1CCC[NH2+]C1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084690864 563176511 /nfs/dbraw/zinc/17/65/11/563176511.db2.gz FJPCGIRADICRQP-HBWFSEFLSA-N 1 0 440.628 5.053 1 30 IKEFRO C=CC[N@H+]1[C@@H](c2ccc(C)cc2)[C@H](C)/C(=N/OCc2ccccc2)C[C@H]1c1ccc(C)cc1 ZINC000095573756 563185132 /nfs/dbraw/zinc/18/51/32/563185132.db2.gz RVTJWSOSJOUQSX-JXYDWYSRSA-N 1 0 438.615 7.186 1 30 IKEFRO