smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Brc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000012465044 518209791 /nfs/dbraw/zinc/20/97/91/518209791.db2.gz JEYYRFVFUFXRQW-YZSQISJMSA-N 1 0 432.365 5.171 50 30 IKEARO C(#CCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)COc1cccc2ccccc21 ZINC000022902451 518369533 /nfs/dbraw/zinc/36/95/33/518369533.db2.gz ODRMMGPSEISCME-UHFFFAOYSA-N 1 0 446.594 5.629 50 30 IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12 ZINC000012884821 518661522 /nfs/dbraw/zinc/66/15/22/518661522.db2.gz IUHODRMRSHJGHQ-IUSCBXDMSA-N 1 0 426.000 5.743 50 30 biogenic IKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306811 518712724 /nfs/dbraw/zinc/71/27/24/518712724.db2.gz PCBKROQRGSNNCD-OAQYLSRUSA-N 1 0 437.559 5.558 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316300 518713543 /nfs/dbraw/zinc/71/35/43/518713543.db2.gz PTRJRWVLENROIB-HSZRJFAPSA-N 1 0 433.596 5.766 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036345923 518714176 /nfs/dbraw/zinc/71/41/76/518714176.db2.gz LLJZTZSZBABHFL-XMMPIXPASA-N 1 0 433.596 5.821 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303920 518714252 /nfs/dbraw/zinc/71/42/52/518714252.db2.gz GUMQQLNKLVTDPC-HSZRJFAPSA-N 1 0 449.595 5.521 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C1CC1 ZINC000036316186 518715355 /nfs/dbraw/zinc/71/53/55/518715355.db2.gz PAOMXKQFIAJPAW-OAQYLSRUSA-N 1 0 435.543 5.310 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C1CC1 ZINC000036316042 518715943 /nfs/dbraw/zinc/71/59/43/518715943.db2.gz NYPKPGBSVCGHKE-HSZRJFAPSA-N 1 0 431.580 5.479 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)CC1CC1 ZINC000036306581 518716080 /nfs/dbraw/zinc/71/60/80/518716080.db2.gz GUZUNLQRNNRHDO-XMMPIXPASA-N 1 0 445.607 5.727 50 30 IKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C ZINC000036346779 518716344 /nfs/dbraw/zinc/71/63/44/518716344.db2.gz RZITUVPRJDDNCW-XMMPIXPASA-N 1 0 447.623 5.973 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C1CC1 ZINC000036306442 518716657 /nfs/dbraw/zinc/71/66/57/518716657.db2.gz AGPUBHZNHGVJCU-HSZRJFAPSA-N 1 0 431.580 5.479 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036346352 518716911 /nfs/dbraw/zinc/71/69/11/518716911.db2.gz XVAXQTMPAAQWTM-HSZRJFAPSA-N 1 0 435.543 5.404 50 30 IKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C ZINC000036308069 518717001 /nfs/dbraw/zinc/71/70/01/518717001.db2.gz KDLZVUWTZHCMOD-HSZRJFAPSA-N 1 0 433.596 5.665 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(C)C ZINC000036302021 518717509 /nfs/dbraw/zinc/71/75/09/518717509.db2.gz CXLRXWXUOYAIBV-HSZRJFAPSA-N 1 0 449.595 5.519 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036304554 518722535 /nfs/dbraw/zinc/72/25/35/518722535.db2.gz NEVFBBFLVGRZEP-QHCPKHFHSA-N 1 0 449.595 5.521 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C1CC1 ZINC000036316043 518723018 /nfs/dbraw/zinc/72/30/18/518723018.db2.gz NYPKPGBSVCGHKE-QHCPKHFHSA-N 1 0 431.580 5.479 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036302194 518723212 /nfs/dbraw/zinc/72/32/12/518723212.db2.gz AEGMFGUUVQAPHG-QHCPKHFHSA-N 1 0 449.595 5.521 50 30 IKEARO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C ZINC000036307582 518723351 /nfs/dbraw/zinc/72/33/51/518723351.db2.gz FQCXGBLXKWODMX-QFIPXVFZSA-N 1 0 437.559 5.556 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342097 518724078 /nfs/dbraw/zinc/72/40/78/518724078.db2.gz KLUNIVGFUBSWIU-QHCPKHFHSA-N 1 0 437.559 5.651 50 30 IKEARO C=CC[N@@H+](CC(=O)N1N=C(c2cc(C)ccc2C)C[C@H]1c1cccc(F)c1)C1CCCC1 ZINC000036342757 518756146 /nfs/dbraw/zinc/75/61/46/518756146.db2.gz YKKMEFQUWZXNGN-SANMLTNESA-N 1 0 433.571 5.551 50 30 IKEARO C=CCOc1cccc2c1cc(C(=O)NC1CC[NH+](Cc3ccccc3)CC1)n2C/C=C\C ZINC000035927728 519063658 /nfs/dbraw/zinc/06/36/58/519063658.db2.gz QCSIRJPYFSARMI-HYXAFXHYSA-N 1 0 443.591 5.177 50 30 IKEARO C=C[C@@](C)(O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036308712 519299334 /nfs/dbraw/zinc/29/93/34/519299334.db2.gz AHXBDSYSKYKTRT-AREMUKBSSA-N 1 0 435.568 5.131 50 30 IKEARO C=C[C@](C)(O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC(C)C ZINC000036342159 519304062 /nfs/dbraw/zinc/30/40/62/519304062.db2.gz JNFYSPMKDPEOPA-MHZLTWQESA-N 1 0 449.595 5.377 50 30 IKEARO C=C[C@](C)(O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036308783 519305143 /nfs/dbraw/zinc/30/51/43/519305143.db2.gz QJASSEXZISZCJS-MHZLTWQESA-N 1 0 447.579 5.131 50 30 IKEARO C=C[C@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)CC1CC1 ZINC000036308829 519305236 /nfs/dbraw/zinc/30/52/36/519305236.db2.gz KAGCFBDVDCENSY-SANMLTNESA-N 1 0 435.543 5.168 50 30 IKEARO CCCCCCCCCCCCCCCCCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000100857402 519996187 /nfs/dbraw/zinc/99/61/87/519996187.db2.gz MORWKBBQFCSZIP-UHFFFAOYSA-N 1 0 446.723 10.061 50 30 IKEARO CCCCCCc1ccc(C(=O)C(C(=S)Nc2ccc(C)cc2)[n+]2ccccc2)cc1 ZINC000012623003 520137434 /nfs/dbraw/zinc/13/74/34/520137434.db2.gz MODCONLAKCZCOT-UHFFFAOYSA-O 1 0 431.625 6.456 50 30 IKEARO CCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(OCC)cc2)c2ccccc21 ZINC000008611835 521648215 /nfs/dbraw/zinc/64/82/15/521648215.db2.gz HCFKZLXAHFGJTC-KROBSHITSA-N 1 0 448.607 5.419 50 30 IKEARO COc1ccc(-c2c[n+](CC(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)c3n2CCCCC3)cc1 ZINC000002124079 523082630 /nfs/dbraw/zinc/08/26/30/523082630.db2.gz QPNKEIUKHMGPED-GRYUFTJMSA-N 1 0 439.620 5.182 50 30 biogenic IKEARO COc1ccc(/C(C)=N/OC(=O)c2sc3ccccc3c2Cl)cc1C[NH+]1CCCC1 ZINC000013464483 523363420 /nfs/dbraw/zinc/36/34/20/523363420.db2.gz ODEHZTJPWNKCIV-MFKUBSTISA-N 1 0 442.968 5.740 50 30 IKEARO Cc1cccc(C)c1NC(=S)C(C(=O)c1ccc(OC(F)F)cc1)[n+]1ccccc1 ZINC000009403877 524265040 /nfs/dbraw/zinc/26/50/40/524265040.db2.gz ZYEVWSQCDUIQKJ-UHFFFAOYSA-O 1 0 427.496 5.243 50 30 IKEARO Cc1ccc(N2C(=O)C(C)(C)[C@@H]([NH+]3CCCCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000021152121 524917893 /nfs/dbraw/zinc/91/78/93/524917893.db2.gz VXANDOXHZPFXFR-FIXONSRPSA-N 1 0 433.640 5.590 50 30 IKEARO Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2[NH2+]Cc1ccc(C#CC(C)(C)O)cc1 ZINC000012205353 525033201 /nfs/dbraw/zinc/03/32/01/525033201.db2.gz RVSHLBILZCVJDH-XMMPIXPASA-N 1 0 427.592 5.106 50 30 IKEARO Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2[NH2+]Cc1ccc(C#CC(C)(C)O)s1 ZINC000012315238 525034514 /nfs/dbraw/zinc/03/45/14/525034514.db2.gz JBAKUGSLNJEITG-JOCHJYFZSA-N 1 0 433.621 5.168 50 30 IKEARO Cc1ccc(OCc2nc(C#N)c(NC[C@H](c3ccccc3)[NH+]3CCCCC3)o2)c(C)c1 ZINC000035671556 525447881 /nfs/dbraw/zinc/44/78/81/525447881.db2.gz IHMYCMCEVHEOIR-HSZRJFAPSA-N 1 0 430.552 5.381 50 30 IKEARO O=C(c1cc(F)ccc1F)C(C(=S)Nc1cccc(Br)c1)[n+]1ccccc1 ZINC000022732562 527589805 /nfs/dbraw/zinc/58/98/05/527589805.db2.gz PYNQJFIOKOCDRF-UHFFFAOYSA-O 1 0 448.312 5.066 50 30 IKEARO O=C(c1ccc(OC(F)F)cc1)C(C(=S)Nc1cccc2ccccc21)[n+]1ccccc1 ZINC000009403304 555583522 /nfs/dbraw/zinc/58/35/22/555583522.db2.gz UHYKVOREYGXTHA-UHFFFAOYSA-O 1 0 449.502 5.780 50 30 IKEARO O=C(c1ccc(Cl)s1)C(C(=S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1 ZINC000009403363 555583748 /nfs/dbraw/zinc/58/37/48/555583748.db2.gz ZDWMVFHJNCBSFI-UHFFFAOYSA-O 1 0 439.916 5.341 50 30 IKEARO C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)[N@@H+](Cc1ccc(C)cc1)CC2 ZINC000034671790 555793050 /nfs/dbraw/zinc/79/30/50/555793050.db2.gz CUBSDPUTKIWKAF-RBISFHTESA-N 1 0 440.587 5.212 50 30 IKEARO CCCCCCCCCCCCCCCCCC/[NH+]=C/c1ccc(N(CC)CC)cc1 ZINC000008426883 556169303 /nfs/dbraw/zinc/16/93/03/556169303.db2.gz WRLQXUXCZLGIEK-KDJFERLWSA-N 1 0 428.749 9.213 50 30 IKEARO Cc1cc(C)c(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c(C)c1 ZINC000016956459 556650393 /nfs/dbraw/zinc/65/03/93/556650393.db2.gz WFSVIJCKXSPAOO-UHFFFAOYSA-O 1 0 429.371 5.260 50 30 IKEARO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2 ZINC000017180848 556671983 /nfs/dbraw/zinc/67/19/83/556671983.db2.gz OWJNNMGFSZEVIL-CKUXNOBLSA-N 1 0 444.039 5.826 50 30 IKEARO C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1cccc(Oc2ccccc2)c1 ZINC000019682353 556841735 /nfs/dbraw/zinc/84/17/35/556841735.db2.gz ULCLEKMRWRWIDI-DFKUXCBWSA-N 1 0 445.566 6.200 50 30 IKEARO CC(C)C[NH+](CC(C)C)C[C@H](O)Cn1cc(/C=C\C(=O)c2ccccc2)c2ccccc21 ZINC000033248415 556889739 /nfs/dbraw/zinc/88/97/39/556889739.db2.gz HJTYKSOEELGIMP-LAUMOQQDSA-N 1 0 432.608 5.512 50 30 IKEARO C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)\c1cccc(OCc2ccccc2)c1 ZINC000019772984 556913454 /nfs/dbraw/zinc/91/34/54/556913454.db2.gz ADDABRJJDSQJPT-MWAVMZGNSA-N 1 0 435.571 5.571 50 30 IKEARO C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1ccc(-c2ccccc2)cc1 ZINC000019808093 556918358 /nfs/dbraw/zinc/91/83/58/556918358.db2.gz VGQLRFOGNGBQPU-DFKUXCBWSA-N 1 0 429.567 6.075 50 30 IKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccco1 ZINC000019923285 556944356 /nfs/dbraw/zinc/94/43/56/556944356.db2.gz UXAAWCXKDDZAEJ-QHCPKHFHSA-N 1 0 438.568 5.150 50 30 IKEARO Cc1ccc(-c2c[n+](CC(=O)N3c4ccccc4Sc4ccccc43)c3n2CCC3)cc1 ZINC000017246858 557041734 /nfs/dbraw/zinc/04/17/34/557041734.db2.gz RPGOXHQIGQMAPM-UHFFFAOYSA-N 1 0 438.576 5.527 50 30 IKEARO Cc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(Cl)cc4)n4c3CCC4)n2)cc1 ZINC000017248010 557042061 /nfs/dbraw/zinc/04/20/61/557042061.db2.gz BJBLLKWZKWDBNP-UHFFFAOYSA-O 1 0 449.987 5.113 50 30 IKEARO CC(=O)Oc1ccc(-c2ccc(/C=[NH+]/CC34CC5(C)CC(C)(CC(C)(C5)C3)C4)cc2)cc1 ZINC000004750935 557076646 /nfs/dbraw/zinc/07/66/46/557076646.db2.gz NBLYMHQBUHWIDW-VVEOGCPPSA-N 1 0 429.604 7.085 50 30 IKEARO CCCCCCCC[n+]1ccc(-c2nc(C)c(C(=O)C=CNc3ccc(C)cc3)s2)cc1 ZINC000100927479 557202452 /nfs/dbraw/zinc/20/24/52/557202452.db2.gz NAMVLGYJFSVDDI-UHFFFAOYSA-O 1 0 448.656 6.883 50 30 IKEARO CC(C)[N@+](C)(CC#C[C@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000247693265 557206915 /nfs/dbraw/zinc/20/69/15/557206915.db2.gz XMLJZMMZIZSGTD-AZLWMVJWSA-N 1 0 432.628 6.143 50 30 biogenic IKEARO CCCCCCCCCCCCCCCC[NH2+]C[C@@H](CC)Oc1ccccc1[C@H](C)CC ZINC000100023710 557237532 /nfs/dbraw/zinc/23/75/32/557237532.db2.gz CLIFPJYOATWUDZ-VSGBNLITSA-N 1 0 445.776 9.428 50 30 IKEARO CCCCCCC[C@](O)(c1ccc(OCC)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101662259 557293558 /nfs/dbraw/zinc/29/35/58/557293558.db2.gz BDHOAVLJCSZZQQ-IZLXSDGUSA-N 1 0 439.640 5.749 50 30 IKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102876707 557406483 /nfs/dbraw/zinc/40/64/83/557406483.db2.gz MPXDNGCESKKRIU-SBXHHDGASA-N 1 0 448.607 5.056 50 30 IKEARO COc1ccc(/N=c2\c(Cc3ccc(C)cc3)c(C)c(C#N)c3[nH]c4ccccc4n32)cc1 ZINC000102884480 557409016 /nfs/dbraw/zinc/40/90/16/557409016.db2.gz PYSWQNYZCMIPPT-KDJFERLWSA-N 1 0 432.527 5.741 50 30 IKEARO CCCCCCCCCC(=O)Nc1ccc2[nH]cc(CC[N@H+](CCC)CC3CC3)c2c1 ZINC000102998525 557415166 /nfs/dbraw/zinc/41/51/66/557415166.db2.gz OTPZXODKEQMSGS-UHFFFAOYSA-N 1 0 425.661 6.912 50 30 IKEARO CCc1cc[n+](C(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C(=S)Nc2cccc(C)c2)cc1 ZINC000009443438 562971236 /nfs/dbraw/zinc/97/12/36/562971236.db2.gz NLOVYPAVDGMBLK-UHFFFAOYSA-O 1 0 434.541 5.112 50 30 IKEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc21 ZINC000058569269 563144675 /nfs/dbraw/zinc/14/46/75/563144675.db2.gz VMOSPCSOWBEFCJ-HOFFSEQDSA-N 1 0 428.532 5.038 50 30 biogenic IKEARO CC[N+](CC)(CCC#C[C@@](O)(c1ccccc1)C1CCCCC1)Cc1ccccc1Cl ZINC000001852612 568741859 /nfs/dbraw/zinc/74/18/59/568741859.db2.gz MSFRWYPMVGNGCP-MUUNZHRXSA-N 1 0 439.063 6.558 50 30 IKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccoc2)CC1 ZINC000012040701 568821579 /nfs/dbraw/zinc/82/15/79/568821579.db2.gz VBIPYSAQMCTXRF-UHFFFAOYSA-N 1 0 428.989 5.382 50 30 IKEARO CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/C2CCCCC2)[C@@H]1[NH+]1CCCC1 ZINC000015861653 568848399 /nfs/dbraw/zinc/84/83/99/568848399.db2.gz RXUHEUITNJXKRA-GNOYWZPDSA-N 1 0 437.575 6.075 50 30 IKEARO OC(CC#CC[NH+](Cc1ccccc1)Cc1ccccc1)(c1ccccc1)c1ccccc1 ZINC000019791466 568855165 /nfs/dbraw/zinc/85/51/65/568855165.db2.gz DYNBIXHMDUFZFS-UHFFFAOYSA-N 1 0 431.579 6.018 50 30 IKEARO C=CC[C@@H]1CC=C[C@@H](C)[N@H+]1Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 ZINC000020203177 568855914 /nfs/dbraw/zinc/85/59/14/568855914.db2.gz YQUNGKUIQGXXGN-ISKFKSNPSA-N 1 0 442.607 5.053 50 30 IKEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000052538834 568902229 /nfs/dbraw/zinc/90/22/29/568902229.db2.gz NYPBGSUNIGYVQK-FMIVXFBMSA-N 1 0 435.575 5.065 50 30 IKEARO C=C1C(c2ccccc2)=[N+](C2CCCCC2)C[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000001829353 568915796 /nfs/dbraw/zinc/91/57/96/568915796.db2.gz LQMAJFRCHHJTEF-URLMMPGGSA-N 1 0 434.603 6.674 50 30 IKEARO OC(C#CC[N+]1(Cc2ccccc2Cl)CCCCC1)(c1ccccc1)c1ccccc1 ZINC000001830187 568916057 /nfs/dbraw/zinc/91/60/57/568916057.db2.gz XQOUENBGROMEEW-UHFFFAOYSA-N 1 0 430.999 5.780 50 30 IKEARO N#Cc1ccc(CSc2ccccc2C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000009995992 569151429 /nfs/dbraw/zinc/15/14/29/569151429.db2.gz FMEZODLYUDSREZ-UHFFFAOYSA-N 1 0 441.600 5.245 50 30 IKEARO CC(C)(C)c1ccc(C(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 ZINC000017208610 569176117 /nfs/dbraw/zinc/17/61/17/569176117.db2.gz BIWIANULJYGITI-UHFFFAOYSA-N 1 0 428.383 5.876 50 30 IKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1C[NH+]1CCCCCC1 ZINC000002126686 569184052 /nfs/dbraw/zinc/18/40/52/569184052.db2.gz NRXSHTMQYCWAJB-OEAWUUHTSA-N 1 0 441.656 6.540 50 30 IKEARO CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C=C(OC(=O)CC[NH+]5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000002130514 569184897 /nfs/dbraw/zinc/18/48/97/569184897.db2.gz LISUREDJGUCUNG-HRRJZBPGSA-N 1 0 439.640 5.677 50 30 biogenic IKEARO COc1c2c(cc3c1[C@@H](CC(=NO)C(CC=C(C)C)CC=C(C)C)[N@H+](C)CC3)OCO2 ZINC000252678332 569210574 /nfs/dbraw/zinc/21/05/74/569210574.db2.gz DXIVGIUXGUGYMH-OAQYLSRUSA-N 1 0 428.573 5.502 50 30 biogenic IKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N@@H+]1CCCC[C@H]1C ZINC000252694461 569210866 /nfs/dbraw/zinc/21/08/66/569210866.db2.gz KXDYHZVEOJTNPL-VUEAYEHGSA-N 1 0 441.656 6.539 50 30 biogenic IKEARO N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC[NH+]1CCCCCC1 ZINC000002262197 569215912 /nfs/dbraw/zinc/21/59/12/569215912.db2.gz CZWHBCNOCSJMCV-UHFFFAOYSA-N 1 0 448.035 6.909 50 30 IKEARO C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CC[NH+]1CCCCC1 ZINC000253531153 569272976 /nfs/dbraw/zinc/27/29/76/569272976.db2.gz LDRSZLORBJFCJZ-YQYFVZSGSA-N 1 0 427.629 5.306 50 30 biogenic IKEARO O=C(/C=C/c1ccc(OCC[NH+]2CCC(C(F)(F)F)CC2)cc1)c1ccc(Cl)cc1 ZINC000263640054 569282434 /nfs/dbraw/zinc/28/24/34/569282434.db2.gz VAXFYLAHNCUINE-XCVCLJGOSA-N 1 0 437.889 5.889 50 30 IKEARO COc1ccc([C@H](CNc2oc(Cc3cccc4ccccc43)nc2C#N)[NH+](C)C)cc1 ZINC000027793553 569299418 /nfs/dbraw/zinc/29/94/18/569299418.db2.gz AUZFPBOLFIOQJP-DEOSSOPVSA-N 1 0 426.520 5.014 50 30 IKEARO C[N@@H+]1CCc2nc(SCc3c(F)cccc3Cl)c(C#N)c(-c3cccs3)c2C1 ZINC000019597352 569322251 /nfs/dbraw/zinc/32/22/51/569322251.db2.gz LJYGYWVNYOEVQN-UHFFFAOYSA-N 1 0 429.973 5.754 50 30 IKEARO Cc1ccc2ccccc2c1C[NH+]1CCN(c2cc(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000020057934 569332844 /nfs/dbraw/zinc/33/28/44/569332844.db2.gz DEWUEWPOGUAWQH-UHFFFAOYSA-N 1 0 445.570 5.451 50 30 IKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020191484 569355644 /nfs/dbraw/zinc/35/56/44/569355644.db2.gz MYOZFLRAXPPGAQ-DEOSSOPVSA-N 1 0 434.580 5.039 50 30 IKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020265514 569358611 /nfs/dbraw/zinc/35/86/11/569358611.db2.gz SZBKTYJOIYIFHI-XMMPIXPASA-N 1 0 448.607 5.213 50 30 IKEARO CCCC[NH+](CCCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21 ZINC000020439299 569365702 /nfs/dbraw/zinc/36/57/02/569365702.db2.gz HUVFCCVAOSDMDI-ZOGILVBSSA-N 1 0 446.635 6.109 50 30 IKEARO COc1ccc([C@@H](CNc2oc(-c3cccc4ccccc43)nc2C#N)[NH+](C)C)cc1OC ZINC000027991318 569405484 /nfs/dbraw/zinc/40/54/84/569405484.db2.gz CWQXINFHQGWSLK-JOCHJYFZSA-N 1 0 442.519 5.098 50 30 IKEARO N#Cc1ccc(-c2ccc(OC[C@@H](O)C[NH+](Cc3ccccc3)Cc3ccccc3)cc2)cc1 ZINC000002947270 569426696 /nfs/dbraw/zinc/42/66/96/569426696.db2.gz JBUASTNFAZMYPG-LJAQVGFWSA-N 1 0 448.566 5.667 50 30 IKEARO Cc1cc(C)c(NC(Nc2c(C)cc(C)cc2C)=[NH+]CCNCc2ccccc2)c(C)c1 ZINC000003428914 569450721 /nfs/dbraw/zinc/45/07/21/569450721.db2.gz BXPCQMGPPJSJEJ-UHFFFAOYSA-N 1 0 428.624 6.016 50 30 IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+](Cc4ccccc4)Cc4ccccc4)[C@H]3C[C@H]12 ZINC000004023272 569458240 /nfs/dbraw/zinc/45/82/40/569458240.db2.gz HSBSDJNJPQPKOI-QPCYKJICSA-N 1 0 429.604 6.003 50 30 biogenic IKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH+]1CCC(C)CC1 ZINC000004028886 569458290 /nfs/dbraw/zinc/45/82/90/569458290.db2.gz ZGHHYFNDDMTZKI-KCPWBINCSA-N 1 0 441.656 6.396 50 30 biogenic IKEARO N#Cc1c(SCC[NH+]2CCCC2)nc2c(c1C(F)(F)F)C[C@H](c1ccccc1)CC2 ZINC000008451254 569465110 /nfs/dbraw/zinc/46/51/10/569465110.db2.gz QSTXVEFOWKZXOU-QGZVFWFLSA-N 1 0 431.527 5.432 50 30 IKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009046470 569498336 /nfs/dbraw/zinc/49/83/36/569498336.db2.gz YJYCBCPJCLKPSR-NXLSWJSLSA-N 1 0 448.607 5.138 50 30 IKEARO COc1ccc([C@@H](CNC(=O)c2ccccc2-c2ccccc2C#N)[NH+]2CCCCC2)cc1 ZINC000009596735 569550834 /nfs/dbraw/zinc/55/08/34/569550834.db2.gz TXIYISFXXMHVHN-HHHXNRCGSA-N 1 0 439.559 5.191 50 30 IKEARO Brc1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000239121053 518211574 /nfs/dbraw/zinc/21/15/74/518211574.db2.gz JEYYRFVFUFXRQW-UHFFFAOYSA-N 1 0 432.365 5.171 50 30 IKEARO C(#Cc1ccccc1)C[N+]1(Cc2ccccc2)CCC(c2ccccc2)(c2ccccc2)CC1 ZINC000009183455 518369660 /nfs/dbraw/zinc/36/96/60/518369660.db2.gz JOWZGRNPBOZMLN-UHFFFAOYSA-N 1 0 442.626 6.835 50 30 IKEARO C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1ccc(-c2ccccc2)cc1 ZINC000012465479 518381074 /nfs/dbraw/zinc/38/10/74/518381074.db2.gz VGQLRFOGNGBQPU-VAMRJTSQSA-N 1 0 429.567 6.075 50 30 IKEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccc(Cl)cc4)c(C(F)(F)F)nn32)CC1 ZINC000021150379 518606817 /nfs/dbraw/zinc/60/68/17/518606817.db2.gz AIUGXWJVMHARPH-UHFFFAOYSA-N 1 0 449.908 5.075 50 30 IKEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)CC1 ZINC000011666821 518641729 /nfs/dbraw/zinc/64/17/29/518641729.db2.gz GJVCMSOXDPWGPO-HSZRJFAPSA-N 1 0 445.607 5.157 50 30 IKEARO C=C(C/C=C(\C)CCC=C(C)C)/C(C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C)=N\O ZINC000061996978 518648747 /nfs/dbraw/zinc/64/87/47/518648747.db2.gz KUNNXNOAUCFJRF-CIPRUOSZSA-N 1 0 440.584 5.812 50 30 biogenic IKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C ZINC000036346123 518715234 /nfs/dbraw/zinc/71/52/34/518715234.db2.gz QQUAINFHKALOOD-RUZDIDTESA-N 1 0 447.623 6.067 50 30 IKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346299 518715264 /nfs/dbraw/zinc/71/52/64/518715264.db2.gz WAOLBZJAIINSAT-HSZRJFAPSA-N 1 0 437.559 5.650 50 30 IKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC(C)C ZINC000036316234 518718351 /nfs/dbraw/zinc/71/83/51/518718351.db2.gz CKCXJZBTVFJHET-XMMPIXPASA-N 1 0 447.623 6.012 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1 ZINC000036316328 518718902 /nfs/dbraw/zinc/71/89/02/518718902.db2.gz WHNIARBJICOFNS-XMMPIXPASA-N 1 0 445.607 5.766 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036346064 518723381 /nfs/dbraw/zinc/72/33/81/518723381.db2.gz DCPDGJKMCHTHMM-QFIPXVFZSA-N 1 0 437.559 5.651 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303923 518724057 /nfs/dbraw/zinc/72/40/57/518724057.db2.gz GUMQQLNKLVTDPC-QHCPKHFHSA-N 1 0 449.595 5.521 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1 ZINC000036316329 518725329 /nfs/dbraw/zinc/72/53/29/518725329.db2.gz WHNIARBJICOFNS-DEOSSOPVSA-N 1 0 445.607 5.766 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302130 518726681 /nfs/dbraw/zinc/72/66/81/518726681.db2.gz HIOIBCFXHYOZNX-QHCPKHFHSA-N 1 0 447.579 5.273 50 30 IKEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316306 518983294 /nfs/dbraw/zinc/98/32/94/518983294.db2.gz SOPNAQBCLWQXKK-QHCPKHFHSA-N 1 0 449.595 5.003 50 30 IKEARO CC(C)(C)c1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000035672482 519048586 /nfs/dbraw/zinc/04/85/86/519048586.db2.gz KJYSNBRBXWHGOF-HSZRJFAPSA-N 1 0 429.568 5.545 50 30 IKEARO C=C[C@@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)CC1CC1 ZINC000036308831 519298302 /nfs/dbraw/zinc/29/83/02/519298302.db2.gz KAGCFBDVDCENSY-AREMUKBSSA-N 1 0 435.543 5.168 50 30 IKEARO C=C[C@](C)(O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036308769 519304414 /nfs/dbraw/zinc/30/44/14/519304414.db2.gz WSHKUHMMUVGEAG-VWLOTQADSA-N 1 0 439.987 5.775 50 30 IKEARO CCCCCCCCCCCCOCC[N+](C/C=C\c1ccccc1)(CCO)CCO ZINC000104217819 520011246 /nfs/dbraw/zinc/01/12/46/520011246.db2.gz SWALXVUDHDLRCR-SDXDJHTJSA-N 1 0 434.685 5.439 50 30 IKEARO CCCCCCCCCCCCOc1ccc2[nH]c(SCC[NH+]3CCCCC3)nc2c1 ZINC000068588891 520011499 /nfs/dbraw/zinc/01/14/99/520011499.db2.gz XRKKAQHAXBGZKO-UHFFFAOYSA-N 1 0 445.717 7.441 50 30 IKEARO CCCCCCCCCCOC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1 ZINC000038141728 520019890 /nfs/dbraw/zinc/01/98/90/520019890.db2.gz FENPNARKWLPXNC-UHFFFAOYSA-N 1 0 437.604 5.729 50 30 IKEARO CCCCCCC[C@](O)(c1ccc(OCC)cc1)[C@@H](C[NH+]1CCCCC1)c1ccccc1 ZINC000049767080 520067550 /nfs/dbraw/zinc/06/75/50/520067550.db2.gz UDPZQYXIOHNEEG-VMPREFPWSA-N 1 0 437.668 6.903 50 30 IKEARO CCC[NH+](CCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(OCC)cc2)c2ccccc21 ZINC000008611832 521648290 /nfs/dbraw/zinc/64/82/90/521648290.db2.gz HCFKZLXAHFGJTC-LXGWOEDASA-N 1 0 448.607 5.419 50 30 IKEARO COc1c2c(cc3c1[C@H](CC(/C=C/[C@@H]1C(C)=CCCC1(C)C)=N/O)[N@H+](C)CC3)OCO2 ZINC000061992898 521889190 /nfs/dbraw/zinc/88/91/90/521889190.db2.gz SVSPODGIYWQUSW-GGDRDCHLSA-N 1 0 426.557 5.112 50 30 biogenic IKEARO COc1c2c(cc3c1[C@H](C/C(=N\O)C1=CC[C@@H](CCC=C(C)C)CC1)[N@H+](C)CC3)OCO2 ZINC000012858318 521890953 /nfs/dbraw/zinc/89/09/53/521890953.db2.gz PBRQQVMWXPODJH-FNAPCJTRSA-N 1 0 440.584 5.646 50 30 biogenic IKEARO Cc1ccc(Cl)cc1NC(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 ZINC000017248068 524744152 /nfs/dbraw/zinc/74/41/52/524744152.db2.gz IQYDHBIQUPISCE-UHFFFAOYSA-O 1 0 435.762 5.296 50 30 IKEARO COc1ccc2cc(C(=O)[C@H]3CCC[N@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)ccc2c1 ZINC000012714408 525622514 /nfs/dbraw/zinc/62/25/14/525622514.db2.gz YUHBXQQFTUPKPJ-SANMLTNESA-N 1 0 441.571 5.066 50 30 IKEARO [NH2+]=C(C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NOC(=O)c1c(F)cccc1F ZINC000095742698 526846241 /nfs/dbraw/zinc/84/62/41/526846241.db2.gz WUFYRKZPKXRHCD-SNAWJCMRSA-N 1 0 438.274 5.145 50 30 IKEARO O=C(c1ccc(Cl)cc1)C(C(=S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1 ZINC000013301585 527588837 /nfs/dbraw/zinc/58/88/37/527588837.db2.gz ADYWUPIIGVQLBN-UHFFFAOYSA-O 1 0 433.887 5.280 50 30 IKEARO Cc1ccc(SCc2cc(=O)[nH]c(NC(=[NH2+])Nc3ccccc3-c3ccccc3)n2)cc1 ZINC000002326231 555768992 /nfs/dbraw/zinc/76/89/92/555768992.db2.gz MIIGJRQMVQAZKD-UHFFFAOYSA-N 1 0 441.560 5.096 50 30 IKEARO CCCC[NH+](CCCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21 ZINC000004116446 555964147 /nfs/dbraw/zinc/96/41/47/555964147.db2.gz SDZIJGBMMXHWRM-OSBDDZKNSA-N 1 0 432.608 5.801 50 30 IKEARO CCCC[NH+](CCCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21 ZINC000004116447 555964167 /nfs/dbraw/zinc/96/41/67/555964167.db2.gz SDZIJGBMMXHWRM-YFDWJFFGSA-N 1 0 432.608 5.801 50 30 IKEARO CCCC[NH+](CCCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21 ZINC000008430750 556170546 /nfs/dbraw/zinc/17/05/46/556170546.db2.gz DPWWHDCODBZROS-TWLJRWAQSA-N 1 0 438.637 5.862 50 30 IKEARO N#Cc1c(SCC[NH+]2CCCC2)nc2c(c1C(F)(F)F)C[C@@H](c1ccccc1)CC2 ZINC000004398844 556416250 /nfs/dbraw/zinc/41/62/50/556416250.db2.gz QSTXVEFOWKZXOU-KRWDZBQOSA-N 1 0 431.527 5.432 50 30 IKEARO CC[NH+](CC)Cc1c2c(c(C)c(C[NH+](CC)CC)c1[O-])C(=O)/C(=C/c1ccccc1F)O2 ZINC000011865258 556664369 /nfs/dbraw/zinc/66/43/69/556664369.db2.gz LEKPJYJBXWIFAG-HMAPJEAMSA-N 1 0 440.559 5.140 50 30 IKEARO Brc1cccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000019682248 556841866 /nfs/dbraw/zinc/84/18/66/556841866.db2.gz WCKHDOFNDAMKOH-YZSQISJMSA-N 1 0 432.365 5.171 50 30 IKEARO CCCCCCCc1c([O-])nc(SCC[NH+](CCC)CCC)n(-c2ccccc2)c1=O ZINC000097951593 556848581 /nfs/dbraw/zinc/84/85/81/556848581.db2.gz IDVHFFWTJZRDEL-UHFFFAOYSA-N 1 0 445.673 5.665 50 30 IKEARO COc1ccc2ccccc2c1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019850615 556930683 /nfs/dbraw/zinc/93/06/83/556930683.db2.gz GAQHJFQPVLVRQA-TWKHWXDSSA-N 1 0 433.555 5.570 50 30 IKEARO C/C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000019901571 556942023 /nfs/dbraw/zinc/94/20/23/556942023.db2.gz QBOYWXAEFZSXCI-OGLMXYFKSA-N 1 0 436.386 6.105 50 30 IKEARO O=C1C(c2ccccc2)=C(c2ccccc2)[C@H]2c3cccc4cccc(c34)[C@@]12[NH+]1CCCC1 ZINC000019923685 556944245 /nfs/dbraw/zinc/94/42/45/556944245.db2.gz LIFGSDXTAOHPPE-VEEOACQBSA-N 1 0 427.547 6.422 50 30 IKEARO Cc1cc(C)cc(NC(=NC(=O)c2ccc(F)cc2)N2CC[NH+](C3CCCCC3)CC2)c1 ZINC000032946253 557030920 /nfs/dbraw/zinc/03/09/20/557030920.db2.gz DBDGLSZLFWKYKN-UHFFFAOYSA-N 1 0 436.575 5.001 50 30 IKEARO CCCCCCC[C@@](O)(c1ccc(OC)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000098048924 557047279 /nfs/dbraw/zinc/04/72/79/557047279.db2.gz BONCPNABCFPOTE-RRPNLBNLSA-N 1 0 425.613 5.359 50 30 IKEARO CCCCCCCCCC[C@H](C(=O)OCCC)[N+](C)(C)Cc1ccc(Cl)c(Cl)c1 ZINC000097950630 557230673 /nfs/dbraw/zinc/23/06/73/557230673.db2.gz MAOHBPQBENRTJV-HSZRJFAPSA-N 1 0 445.495 7.422 50 30 IKEARO CCCCCCCCCC[C@@H](C(=O)OCCCCCCCC)[N+](C)(C)Cc1ccccc1 ZINC000100657837 557267600 /nfs/dbraw/zinc/26/76/00/557267600.db2.gz YAOFSWKXOGLWQK-NDEPHWFRSA-N 1 0 446.740 8.066 50 30 IKEARO N#Cc1c2c(sc1/N=C\c1cc(Cl)cc(Cl)c1[O-])CN(Cc1ccccc1)CC2 ZINC000101757396 557297208 /nfs/dbraw/zinc/29/72/08/557297208.db2.gz HOPHACXAULVFIX-RAWMCFOBSA-N 1 0 442.371 5.941 50 30 IKEARO CC(C)[C@H]1CC(CC/[NH+]=C/c2ccc(N(C)C)cc2)(c2ccc(F)cc2)C[C@H](C(C)C)O1 ZINC000524732369 557370108 /nfs/dbraw/zinc/37/01/08/557370108.db2.gz WDVYMEQCQYFSKG-UDUYYRNSSA-N 1 0 438.631 6.498 50 30 IKEARO CCCCCCCc1c(O)nc(SCC[NH+](CCC)CCC)n(-c2ccccc2)c1=O ZINC000102875214 557396847 /nfs/dbraw/zinc/39/68/47/557396847.db2.gz YTNASGVVJRENEY-UHFFFAOYSA-N 1 0 445.673 5.665 50 30 IKEARO O=C(C=CNNc1ccc(Cc2ccc(Cl)cc2Cl)n[nH+]1)C=Cc1cccs1 ZINC000100329184 557400782 /nfs/dbraw/zinc/40/07/82/557400782.db2.gz VVLVYQFUFRTZEL-IXWMQOLASA-N 1 0 431.348 5.148 50 30 IKEARO O[C@](C#CC[N@@H+]1CC[C@@H](c2ccccc2)C1)(c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000224123493 557408664 /nfs/dbraw/zinc/40/86/64/557408664.db2.gz ZIVDJFZROQALFF-QLWXXVCSSA-N 1 0 443.590 6.082 50 30 IKEARO CCCCCCCCCC(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2CCc1ccc(OC)c(OC)c1 ZINC000102998246 557415058 /nfs/dbraw/zinc/41/50/58/557415058.db2.gz YMONTXFJDHSGDQ-CWAQXLGLSA-N 1 0 444.660 5.499 50 30 IKEARO C=CCOC[C@H](O)C[N@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)[C@H](C)C(C)C ZINC000104912348 557464826 /nfs/dbraw/zinc/46/48/26/557464826.db2.gz NFTQYVKTVWIWRA-ATIYNZHBSA-N 1 0 426.645 5.244 50 30 IKEARO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@H](C)CC ZINC000105007527 557471737 /nfs/dbraw/zinc/47/17/37/557471737.db2.gz VGRZRQZVQQUTOX-GGAORHGYSA-N 1 0 433.596 5.807 50 30 IKEARO COc1ccc(C=NN2CCN(Cc3ccc(C)cc3C)CC2)cc1OCc1ccccc1 ZINC000013893296 557836565 /nfs/dbraw/zinc/83/65/65/557836565.db2.gz YUJRDBAFISFXRY-UHFFFAOYSA-N 1 0 443.591 5.043 50 30 IKEARO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc21 ZINC000004162389 562942388 /nfs/dbraw/zinc/94/23/88/562942388.db2.gz VMOSPCSOWBEFCJ-QRRBZYCPSA-N 1 0 428.532 5.038 50 30 biogenic IKEARO Cc1cc(C)cc(NC(=S)C(C(=O)c2ccc(Cl)cc2Cl)[n+]2ccccc2)c1 ZINC000009403869 562970022 /nfs/dbraw/zinc/97/00/22/562970022.db2.gz MSGMVBJBWYEAQT-UHFFFAOYSA-O 1 0 430.380 5.949 50 30 IKEARO C[C@@H](c1ccc(Cl)c(Cl)c1)[N+](=O)C(Cn1cccn1)c1ccc(Cl)cc1Cl ZINC000211042098 568645130 /nfs/dbraw/zinc/64/51/30/568645130.db2.gz ZEOVBZAZKCCYSD-STIJMCJWSA-N 1 0 443.161 6.258 50 30 IKEARO C#CCn1c2cc(OC)ccc2cc(C[NH2+][C@H](c2ccccc2)c2ccc(Cl)cc2)c1=O ZINC000014994569 568827840 /nfs/dbraw/zinc/82/78/40/568827840.db2.gz FNXGAIPLDSYUKP-AREMUKBSSA-N 1 0 442.946 5.176 50 30 IKEARO Cc1cc2c(cc1C)[n+](CC(=O)c1ccc(-c3ccccc3)cc1)cn2Cc1ccccc1 ZINC000004542298 568841880 /nfs/dbraw/zinc/84/18/80/568841880.db2.gz JVCBLRYKQIYIIC-UHFFFAOYSA-N 1 0 431.559 6.144 50 30 IKEARO CC[NH+](CC)[C@H](C#Cc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000020052307 568855698 /nfs/dbraw/zinc/85/56/98/568855698.db2.gz YBCOVPXPVIFYJE-AREMUKBSSA-N 1 0 432.589 5.230 50 30 IKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N@@H+]1CCCC[C@@H]1C ZINC000016040123 568868484 /nfs/dbraw/zinc/86/84/84/568868484.db2.gz KXDYHZVEOJTNPL-MLESWTOWSA-N 1 0 441.656 6.539 50 30 IKEARO COc1ccc(C(=O)C(C(=S)Nc2cccc(C)c2)[n+]2ccc(C(C)(C)C)cc2)cc1 ZINC000015910920 568894088 /nfs/dbraw/zinc/89/40/88/568894088.db2.gz QBRIHOMQWDBPGX-UHFFFAOYSA-O 1 0 433.597 5.640 50 30 IKEARO N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCC[NH+]1CCCCCC1 ZINC000002188593 569190439 /nfs/dbraw/zinc/19/04/39/569190439.db2.gz MLKZJHWELOJGQK-UHFFFAOYSA-N 1 0 437.609 6.456 50 30 IKEARO CCn1c2ccccc2c2cc(C=NN3CC[NH+](Cc4cccc5ccccc54)CC3)ccc21 ZINC000252601939 569193918 /nfs/dbraw/zinc/19/39/18/569193918.db2.gz FEHGYSRKLNBPIC-UHFFFAOYSA-N 1 0 446.598 6.119 50 30 IKEARO CCCC[NH+](CCCC)CN1c2ccccc2C(=Nc2ccc(Cl)c(Cl)c2)C1=O ZINC000252623898 569202284 /nfs/dbraw/zinc/20/22/84/569202284.db2.gz PBTLERKYNVHDRK-UHFFFAOYSA-N 1 0 432.395 6.321 50 30 IKEARO C[N@H+]1[C@@H](c2ccccc2)[C@H](c2ccccc2)[C@@H](/N=C\c2ccccc2)C[C@H]1c1ccccc1 ZINC000245328610 569269835 /nfs/dbraw/zinc/26/98/35/569269835.db2.gz VOXJOUOUCQMCPD-JTLZVMJISA-N 1 0 430.595 7.076 50 30 IKEARO CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CC[NH+]5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000253502142 569283504 /nfs/dbraw/zinc/28/35/04/569283504.db2.gz LCHQKKCWNVVBHJ-DPDKLNFFSA-N 1 0 441.656 5.552 50 30 IKEARO CN1c2ccccc2C(C)(C)/C1=C\[NH+]=C1C(=O)C=C(N2CCc3ccccc32)c2ccccc21 ZINC000334156993 569285659 /nfs/dbraw/zinc/28/56/59/569285659.db2.gz XTARLDHTHIAOSF-DIUWSDNBSA-N 1 0 445.566 5.731 50 30 IKEARO C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CC[NH+]1CCCCC1 ZINC000254402803 569322920 /nfs/dbraw/zinc/32/29/20/569322920.db2.gz LDRSZLORBJFCJZ-CSBGOFLKSA-N 1 0 427.629 5.306 50 30 IKEARO C[N@@H+]1CCc2nc(SCc3ccc(Cl)c(Cl)c3)c(C#N)c(-c3cccs3)c2C1 ZINC000019855876 569330359 /nfs/dbraw/zinc/33/03/59/569330359.db2.gz UWKHUZDRQZNKFQ-UHFFFAOYSA-N 1 0 446.428 6.269 50 30 IKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000020191488 569355647 /nfs/dbraw/zinc/35/56/47/569355647.db2.gz MYOZFLRAXPPGAQ-XMMPIXPASA-N 1 0 434.580 5.039 50 30 IKEARO CC(C)C[NH+](CC(C)C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21 ZINC000020439392 569365778 /nfs/dbraw/zinc/36/57/78/569365778.db2.gz QTMRIMFELBWHMJ-VDZCTEQFSA-N 1 0 438.637 5.574 50 30 IKEARO O[C@@](C#CC[N@@H+]1CC[C@H](c2ccccc2)C1)(c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000096194498 569386333 /nfs/dbraw/zinc/38/63/33/569386333.db2.gz ZIVDJFZROQALFF-NYDCQLBNSA-N 1 0 443.590 6.082 50 30 IKEARO Cc1ccc(C(=O)C[n+]2c(-c3ccccc3)cn3c2CCc2ccc4cccnc4c2-3)cc1 ZINC000003187607 569441366 /nfs/dbraw/zinc/44/13/66/569441366.db2.gz ONKWMEJDGBVXCI-UHFFFAOYSA-N 1 0 430.531 5.270 50 30 IKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+]C1CCCCC1 ZINC000004029060 569458259 /nfs/dbraw/zinc/45/82/59/569458259.db2.gz UOIHMGVGVVIAEA-VUTHXJGOSA-N 1 0 441.656 6.586 50 30 biogenic IKEARO CC[NH+](CC)CCCNc1c(Cc2ccccc2)c(C)c(C#N)c2nc3ccccc3n21 ZINC000004192482 569460867 /nfs/dbraw/zinc/46/08/67/569460867.db2.gz UOFNYEGSJNPSFA-UHFFFAOYSA-N 1 0 425.580 5.402 50 30 IKEARO C[NH+](C)CCSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)c1C#N ZINC000008451265 569465120 /nfs/dbraw/zinc/46/51/20/569465120.db2.gz ZLLANXXCLSPWEY-UHFFFAOYSA-N 1 0 430.293 5.055 50 30 IKEARO Cc1c(C#N)c2nc3ccccc3n2c(NCCC[NH+](C)C)c1Cc1ccccc1Cl ZINC000009210931 569511650 /nfs/dbraw/zinc/51/16/50/569511650.db2.gz KBURIOQBGHRTGP-UHFFFAOYSA-N 1 0 431.971 5.275 50 30 IKEARO CC1(C)Nc2ccccc2-c2c1ss/c2=[S+]\C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000009245784 569515360 /nfs/dbraw/zinc/51/53/60/569515360.db2.gz VCJOTSKAOOWOPJ-UHFFFAOYSA-N 1 0 428.668 6.495 50 30 IKEARO CCCCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)Cc1ccccc1 ZINC000100730541 569588160 /nfs/dbraw/zinc/58/81/60/569588160.db2.gz FHDVKSUEMCQUKA-UHFFFAOYSA-N 1 0 446.740 8.068 50 30 IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](Cc4ccco4)Cc4ccc(OC)cc4)[C@H]3C[C@@H]12 ZINC000012864668 518660361 /nfs/dbraw/zinc/66/03/61/518660361.db2.gz ACEUHIHDDORUHP-JBMSBTKCSA-N 1 0 449.591 5.605 50 30 biogenic IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](Cc4ccco4)Cc4ccc(OC)cc4)[C@H]3C[C@@H]12 ZINC000012864677 518660498 /nfs/dbraw/zinc/66/04/98/518660498.db2.gz ACEUHIHDDORUHP-BZTMQRDQSA-N 1 0 449.591 5.605 50 30 biogenic IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+][C@@H]4CCCc5c6cc(C)ccc6[nH]c54)[C@H]3C[C@@H]12 ZINC000012864215 518661555 /nfs/dbraw/zinc/66/15/55/518661555.db2.gz LJQXLSPSQISBRZ-KLNKJKPISA-N 1 0 432.608 5.758 50 30 biogenic IKEARO C=CCC1(CC=C)CCC[N@H+]1Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn12 ZINC000012314520 518689447 /nfs/dbraw/zinc/68/94/47/518689447.db2.gz JQLAYFLZPINBKO-UHFFFAOYSA-N 1 0 448.636 5.197 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342096 518712996 /nfs/dbraw/zinc/71/29/96/518712996.db2.gz KLUNIVGFUBSWIU-HSZRJFAPSA-N 1 0 437.559 5.651 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1 ZINC000036306873 518715708 /nfs/dbraw/zinc/71/57/08/518715708.db2.gz LEMXVRCCTOECDJ-JOCHJYFZSA-N 1 0 449.570 5.558 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306485 518722737 /nfs/dbraw/zinc/72/27/37/518722737.db2.gz JTULQWLBDRVLHV-QHCPKHFHSA-N 1 0 433.596 5.727 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036316085 518724138 /nfs/dbraw/zinc/72/41/38/518724138.db2.gz BDQCZTXWFXITCJ-DEOSSOPVSA-N 1 0 445.607 5.727 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305552 518724154 /nfs/dbraw/zinc/72/41/54/518724154.db2.gz HMZISNBDPKLXJD-QFIPXVFZSA-N 1 0 449.595 5.427 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307197 518724237 /nfs/dbraw/zinc/72/42/37/518724237.db2.gz JYCCCAFXZVECCW-QFIPXVFZSA-N 1 0 437.559 5.558 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307706 518724438 /nfs/dbraw/zinc/72/44/38/518724438.db2.gz VHSWOMYBSSYUFI-QFIPXVFZSA-N 1 0 437.559 5.558 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306269 518724481 /nfs/dbraw/zinc/72/44/81/518724481.db2.gz ZRLMXWCGYBMGSD-QFIPXVFZSA-N 1 0 449.595 5.427 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C1CC1 ZINC000036345890 518725235 /nfs/dbraw/zinc/72/52/35/518725235.db2.gz MLGAVALASYYZKP-DEOSSOPVSA-N 1 0 431.580 5.573 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1 ZINC000036306876 518725583 /nfs/dbraw/zinc/72/55/83/518725583.db2.gz LEMXVRCCTOECDJ-QFIPXVFZSA-N 1 0 449.570 5.558 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1 ZINC000036308670 518725657 /nfs/dbraw/zinc/72/56/57/518725657.db2.gz PIVZHRCNHGKWGU-DEOSSOPVSA-N 1 0 431.580 5.512 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036346030 518725957 /nfs/dbraw/zinc/72/59/57/518725957.db2.gz IJSJJTVOWIJOKW-QFIPXVFZSA-N 1 0 435.543 5.404 50 30 IKEARO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C ZINC000036346124 518726646 /nfs/dbraw/zinc/72/66/46/518726646.db2.gz QQUAINFHKALOOD-VWLOTQADSA-N 1 0 447.623 6.067 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)CC1CC1 ZINC000036307326 518726756 /nfs/dbraw/zinc/72/67/56/518726756.db2.gz UNPKEQHJLQCOMQ-QHCPKHFHSA-N 1 0 449.570 5.558 50 30 IKEARO C=CC[NH2+]CC1=C(Sc2ccccc2)c2sc(NC(C)=O)c(C(=O)OCC)c2CC1 ZINC000058983198 518951450 /nfs/dbraw/zinc/95/14/50/518951450.db2.gz MDJBVFVYEGOGOG-UHFFFAOYSA-N 1 0 442.606 5.108 50 30 IKEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036345930 518991831 /nfs/dbraw/zinc/99/18/31/518991831.db2.gz BTNKXNDHPBLBFH-XMMPIXPASA-N 1 0 449.595 5.057 50 30 IKEARO C=CCO[C@H](c1ccnc2ccccc21)[C@@H]1C[C@@H]2CC[N@@+]1(Cc1ccccc1)C[C@@H]2C=C ZINC000253589895 518999306 /nfs/dbraw/zinc/99/93/06/518999306.db2.gz YHNOHNGXUABVNJ-RFBHPXCPSA-N 1 0 425.596 6.090 50 30 IKEARO C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(OC)ccc1OC1CC[NH+](C2CCCC2)CC1 ZINC000012594574 519107286 /nfs/dbraw/zinc/10/72/86/519107286.db2.gz GZHOPMJZHKLMJB-IFMALSPDSA-N 1 0 438.612 5.216 50 30 IKEARO C=C[C@@](C)(O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036308781 519298561 /nfs/dbraw/zinc/29/85/61/519298561.db2.gz QJASSEXZISZCJS-HHHXNRCGSA-N 1 0 447.579 5.131 50 30 IKEARO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2 ZINC000009086611 519825842 /nfs/dbraw/zinc/82/58/42/519825842.db2.gz OWJNNMGFSZEVIL-ZFJSRUIDSA-N 1 0 444.039 5.826 50 30 IKEARO CCCCCCCCCCCCCCCCOc1ccc2ccccc2c1CCC[NH3+] ZINC000101017399 520000898 /nfs/dbraw/zinc/00/08/98/520000898.db2.gz LUOGJZXTLYYYBU-UHFFFAOYSA-N 1 0 425.701 8.591 50 30 IKEARO CCCCCCCCCCCCCC[C@@H](C(=O)OCC)[N+](C)(C)Cc1ccc(OC)cc1 ZINC000100690075 520008299 /nfs/dbraw/zinc/00/82/99/520008299.db2.gz CMQYMTVKUZMZFE-MHZLTWQESA-N 1 0 448.712 7.295 50 30 IKEARO CCCCCCC[C@](O)(c1ccc(OCC)cc1)[C@H](C[NH+]1CCCCC1)c1ccccc1 ZINC000049767082 520067860 /nfs/dbraw/zinc/06/78/60/520067860.db2.gz UDPZQYXIOHNEEG-WDYNHAJCSA-N 1 0 437.668 6.903 50 30 IKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020170960 520600142 /nfs/dbraw/zinc/60/01/42/520600142.db2.gz OCWVAGXFLJQITH-QHCPKHFHSA-N 1 0 438.568 5.022 50 30 IKEARO CCOc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH+]3CCCCCC3)c3ccccc23)cc1 ZINC000008611844 520872439 /nfs/dbraw/zinc/87/24/39/520872439.db2.gz REJABDIKGFAATL-LXGWOEDASA-N 1 0 446.591 5.173 50 30 aggregator IKEARO CCC(CC)c1cc[n+](CC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)cc1 ZINC000040161599 521635342 /nfs/dbraw/zinc/63/53/42/521635342.db2.gz NLPTXXZJCCERAM-UHFFFAOYSA-N 1 0 429.506 6.187 50 30 IKEARO COc1c2c(cc3c1[C@H](CC(=O)/C=C/C1=C(C)CCCC1(C)C)[N+](C)(C)CC3)OCO2 ZINC000001280112 521888051 /nfs/dbraw/zinc/88/80/51/521888051.db2.gz OKLOMNFMQPFSRB-GLCJEOIMSA-N 1 0 426.577 5.140 50 30 biogenic IKEARO C[N@H+](CC#CC[C@](O)(c1ccccc1)c1ccc(-c2ccccc2)cc1)Cc1ccccc1 ZINC000057234784 522417221 /nfs/dbraw/zinc/41/72/21/522417221.db2.gz YHYCFPHOWSVNKM-HKBQPEDESA-N 1 0 431.579 6.115 50 30 IKEARO COc1ccc(C(=O)C(C(=S)Nc2ccc(C)cc2)[n+]2ccc3ccccc3c2)cc1 ZINC000009373450 523535046 /nfs/dbraw/zinc/53/50/46/523535046.db2.gz VXYWDGZIUBNXLY-UHFFFAOYSA-O 1 0 427.549 5.495 50 30 IKEARO Cc1cccc(NC(=S)C(C(=O)c2ccc(OC(F)F)cc2)[n+]2ccccc2)c1C ZINC000009403311 524530013 /nfs/dbraw/zinc/53/00/13/524530013.db2.gz NQOMDFYTMPVXAK-UHFFFAOYSA-O 1 0 427.496 5.243 50 30 IKEARO Fc1ccc(C[NH+]2CCC(CCc3ccc(C(F)(F)F)cc3)CC2)cc1C(F)(F)F ZINC000022630711 526331528 /nfs/dbraw/zinc/33/15/28/526331528.db2.gz UDSFJKFCETYDMS-UHFFFAOYSA-N 1 0 433.411 6.708 50 30 IKEARO N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1cccs1)[NH+]1CCCCC1 ZINC000035671635 526786494 /nfs/dbraw/zinc/78/64/94/526786494.db2.gz CKKDBZCUEXCCPG-IBGZPJMESA-N 1 0 442.972 5.479 50 30 IKEARO O=C1C(c2ccccc2)=C(c2ccccc2)[C@H]2c3cccc4cccc(c34)[C@]12[NH+]1CCCC1 ZINC000068752382 526958986 /nfs/dbraw/zinc/95/89/86/526958986.db2.gz LIFGSDXTAOHPPE-BVRKHOPBSA-N 1 0 427.547 6.422 50 30 IKEARO O=C(Cc1ccc(Cl)cc1)C[n+]1ccccc1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC000008844857 527221281 /nfs/dbraw/zinc/22/12/81/527221281.db2.gz VJTHJNIIHDJSHQ-UHFFFAOYSA-N 1 0 440.375 5.883 50 30 IKEARO O=C(c1cccc(Cl)c1)C(C(=S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1 ZINC000009403316 555583803 /nfs/dbraw/zinc/58/38/03/555583803.db2.gz MDPCVVJOIBPPGT-UHFFFAOYSA-O 1 0 433.887 5.280 50 30 IKEARO O=C(C[n+]1cc(Br)cc(Br)c1)c1ccc(-c2ccccc2)cc1 ZINC000001595203 555705351 /nfs/dbraw/zinc/70/53/51/555705351.db2.gz KAMDMTWEMPCDNX-UHFFFAOYSA-N 1 0 432.135 5.049 50 30 IKEARO C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)[N@@H+](Cc1cccc(C)c1)CC2 ZINC000034671849 555793400 /nfs/dbraw/zinc/79/34/00/555793400.db2.gz KDWPIOPOLORVBC-RBISFHTESA-N 1 0 440.587 5.212 50 30 IKEARO Cc1ccc(NC(=[NH+]CCCN2CCOCC2)C(c2ccccc2)c2ccccc2)cc1 ZINC000004832309 556014315 /nfs/dbraw/zinc/01/43/15/556014315.db2.gz JWGSDUHRYRZDJS-UHFFFAOYSA-N 1 0 427.592 5.169 50 30 IKEARO Cc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1cc[nH+]cc1 ZINC000014009061 556354152 /nfs/dbraw/zinc/35/41/52/556354152.db2.gz WRVPWMXNOSRJTO-WQRHYEAKSA-N 1 0 443.359 5.688 50 30 IKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1ccc(Cl)cc1Cl ZINC000017198190 556672789 /nfs/dbraw/zinc/67/27/89/556672789.db2.gz QXMGGJVLJXDJCG-UHFFFAOYSA-N 1 0 441.165 5.885 50 30 IKEARO CN(C)c1ccc(/[NH+]=C2\C(c3ccccc3)=CC(c3ccccc3)=C2c2ccccc2)cc1 ZINC000017241524 556673925 /nfs/dbraw/zinc/67/39/25/556673925.db2.gz DAMNZEXCJWTEKJ-QNEJGDQOSA-N 1 0 426.563 7.533 50 30 IKEARO CCCN(CCC)[P+](N(CCC)CCC)(N(CCC)CCC)N(CCC)CCC ZINC000005591213 556827274 /nfs/dbraw/zinc/82/72/74/556827274.db2.gz WVPQNSOBFJZBRZ-UHFFFAOYSA-N 1 0 431.714 7.152 50 30 IKEARO CCCCCCCCCCCC(=O)O[C@@H](CN1CCCC1=O)C[N+]1(C)CCCCCC1 ZINC000097951086 556848590 /nfs/dbraw/zinc/84/85/90/556848590.db2.gz GPEZZQLAOIFWDU-DEOSSOPVSA-N 1 0 437.689 5.462 50 30 IKEARO Brc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)s1 ZINC000019808644 556918328 /nfs/dbraw/zinc/91/83/28/556918328.db2.gz OWJQEZCCOFTTTF-BUVRLJJBSA-N 1 0 438.394 5.232 50 30 IKEARO C[C@@H]([NH2+]C1(CNCc2cn(CCC#N)nc2-c2ccccc2)CCCC1)c1ccccc1 ZINC000097002557 556978675 /nfs/dbraw/zinc/97/86/75/556978675.db2.gz STFIJOPRPAEUEU-JOCHJYFZSA-N 1 0 427.596 5.217 50 30 IKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C(C)C)cc1 ZINC000020170962 556994786 /nfs/dbraw/zinc/99/47/86/556994786.db2.gz OCWVAGXFLJQITH-HSZRJFAPSA-N 1 0 438.568 5.022 50 30 IKEARO CCCCCCC[C@@](O)(c1ccc(OC)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000098048926 557047360 /nfs/dbraw/zinc/04/73/60/557047360.db2.gz BONCPNABCFPOTE-KAYWLYCHSA-N 1 0 425.613 5.359 50 30 IKEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc21 ZINC000000732509 557165761 /nfs/dbraw/zinc/16/57/61/557165761.db2.gz VMOSPCSOWBEFCJ-XCUDUSTGSA-N 1 0 428.532 5.038 50 30 biogenic IKEARO O=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1ccc(-c2ccccc2)cc1 ZINC000025584407 557217350 /nfs/dbraw/zinc/21/73/50/557217350.db2.gz TZZQFQBNKIHCQR-UHFFFAOYSA-N 1 0 427.527 6.253 50 30 IKEARO CCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccccc2)cc1 ZINC000100028662 557237633 /nfs/dbraw/zinc/23/76/33/557237633.db2.gz NPLISAHFBGJFLE-WCWDXBQESA-N 1 0 434.732 9.406 50 30 IKEARO CCCCCCCCCC[C@H](C(=O)OC(C)C)[N+](C)(C)Cc1ccc(Cl)c(Cl)c1 ZINC000100657916 557267556 /nfs/dbraw/zinc/26/75/56/557267556.db2.gz VFHFSRKPNDEJAW-HSZRJFAPSA-N 1 0 445.495 7.421 50 30 IKEARO CC1(C)C(=S)N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1[NH+]1CCCCC1 ZINC000102221868 557315558 /nfs/dbraw/zinc/31/55/58/557315558.db2.gz BFXNDGFLRBLEOC-SXHXIUBKSA-N 1 0 435.681 6.082 50 30 IKEARO CC(=O)Nc1ccc(/N=c2\c(CCC(C)C)c(C)c(C#N)c3[nH]c4ccccc4n32)cc1 ZINC000102594432 557357218 /nfs/dbraw/zinc/35/72/18/557357218.db2.gz GNXUCUUHPLMRJD-XLVZBRSZSA-N 1 0 425.536 5.380 50 30 IKEARO COc1ccc(/N=C2\[C@H]([NH+]3CCCCC3)C3(CCCCC3)C(=O)N2c2ccccc2)cc1 ZINC000033435831 557398325 /nfs/dbraw/zinc/39/83/25/557398325.db2.gz BLELGNIPSPWMPO-HELSZXIZSA-N 1 0 431.580 5.577 50 30 IKEARO O=C(C=CNNc1ccc(Cc2ccc(Cl)cc2Cl)n[nH+]1)C=Cc1ccccc1 ZINC000100329170 557400870 /nfs/dbraw/zinc/40/08/70/557400870.db2.gz LVHQKFUUCNWOFK-DWYCGCGSSA-N 1 0 425.319 5.087 50 30 IKEARO CCCCCCCCCCCCCCCCCC/[NH+]=C\c1ccc(N(CC)CC)cc1 ZINC000103906763 557442634 /nfs/dbraw/zinc/44/26/34/557442634.db2.gz WRLQXUXCZLGIEK-IKPAITLHSA-N 1 0 428.749 9.213 50 30 IKEARO CN(C)c1ccc(C=C2CCc3c2[s+]c(-c2cccs2)cc3-c2cccs2)cc1 ZINC000685944412 557839085 /nfs/dbraw/zinc/83/90/85/557839085.db2.gz IWSULYSQTNHRIO-OBGWFSINSA-N 1 0 432.659 6.742 50 30 IKEARO CN(C)c1ccc2c(c1)CCC2=C1CCc2c1cc(-c1ccccc1)[n+](C)c2-c1ccccc1 ZINC000685944496 557839327 /nfs/dbraw/zinc/83/93/27/557839327.db2.gz SJZLVRWNTDLXQG-UHFFFAOYSA-N 1 0 443.614 6.774 50 30 IKEARO CCOc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH+]3CCCCCC3)c3ccccc23)cc1 ZINC000008614280 562959567 /nfs/dbraw/zinc/95/95/67/562959567.db2.gz REJABDIKGFAATL-KROBSHITSA-N 1 0 446.591 5.173 50 30 aggregator IKEARO O=C(c1cccc([N+](=O)[O-])c1)C(C(=S)Nc1cccc2ccccc21)[n+]1ccccc1 ZINC000009441306 562971234 /nfs/dbraw/zinc/97/12/34/562971234.db2.gz PVWFMXQJMYHOAI-UHFFFAOYSA-O 1 0 428.493 5.086 50 30 IKEARO Cc1cc(C(=O)C(C(=S)Nc2ccccc2)[n+]2ccccc2)c(C)n1-c1ccccc1 ZINC000009562981 562973331 /nfs/dbraw/zinc/97/33/31/562973331.db2.gz FDCIPLOSSULZMG-UHFFFAOYSA-O 1 0 426.565 5.433 50 30 IKEARO CC(C)c1cc(N2CC[NH+](C/C=C/c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000052634569 568660983 /nfs/dbraw/zinc/66/09/83/568660983.db2.gz KQNCLRAGUGVNOQ-DHZHZOJOSA-N 1 0 435.575 5.318 50 30 IKEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc21 ZINC000002114900 568742715 /nfs/dbraw/zinc/74/27/15/568742715.db2.gz VMOSPCSOWBEFCJ-UOHDFPPJSA-N 1 0 428.532 5.038 50 30 IKEARO Cc1ccc2c(c1)-c1c(ss/c1=[S+]\CC(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)N2 ZINC000003880379 568754772 /nfs/dbraw/zinc/75/47/72/568754772.db2.gz LZQIHZDHDCBAGR-UHFFFAOYSA-N 1 0 443.595 5.851 50 30 IKEARO C=C(C)C[N@@H+](CC)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1ccc(C)s1 ZINC000011786167 568820551 /nfs/dbraw/zinc/82/05/51/568820551.db2.gz BNIJQZYMPXRMCX-UHFFFAOYSA-N 1 0 443.594 5.103 50 30 IKEARO CC1(C)C(=S)N(c2ccccc2Cl)/C(=N/C2CCCCC2)[C@H]1N1CCSCC1 ZINC000015861714 568848407 /nfs/dbraw/zinc/84/84/07/568848407.db2.gz KIBGZXXEKNJNQP-ICBALBMBSA-N 1 0 436.090 5.662 50 30 IKEARO CCCc1cc(N2CC[NH+](C/C=C/c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000053517176 568908567 /nfs/dbraw/zinc/90/85/67/568908567.db2.gz FCEFWHRASFUUNO-XYOKQWHBSA-N 1 0 435.575 5.147 50 30 IKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH+]1CCCCCC1 ZINC000001822785 568915603 /nfs/dbraw/zinc/91/56/03/568915603.db2.gz NRXSHTMQYCWAJB-VUTHXJGOSA-N 1 0 441.656 6.540 50 30 biogenic IKEARO C=C1C(c2ccccc2)=[N+](C2CCCCC2)C[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000001829352 568915763 /nfs/dbraw/zinc/91/57/63/568915763.db2.gz LQMAJFRCHHJTEF-WDYNHAJCSA-N 1 0 434.603 6.674 50 30 IKEARO O=C(C[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2)c1ccc([N+](=O)[O-])cc1 ZINC000001831268 568915944 /nfs/dbraw/zinc/91/59/44/568915944.db2.gz TUJIQZRVPNYQGV-UHFFFAOYSA-N 1 0 439.535 5.520 50 30 IKEARO CC[N+](CC)(CCC#C[C@](O)(c1ccccc1)C1CCCCC1)Cc1ccccc1Cl ZINC000001852615 568916916 /nfs/dbraw/zinc/91/69/16/568916916.db2.gz MSFRWYPMVGNGCP-NDEPHWFRSA-N 1 0 439.063 6.558 50 30 IKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@@H](C)CC ZINC000169678913 568990219 /nfs/dbraw/zinc/99/02/19/568990219.db2.gz VIJBPICREKKJDO-JTHBVZDNSA-N 1 0 449.595 5.043 50 30 IKEARO Cc1cc2c(cc1C)[n+](CC(=O)c1ccc(Br)cc1)cn2Cc1ccccc1 ZINC000002519858 569185763 /nfs/dbraw/zinc/18/57/63/569185763.db2.gz OSKQCFVEHDLCSN-UHFFFAOYSA-N 1 0 434.357 5.239 50 30 IKEARO CC(=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 ZINC000252625042 569203034 /nfs/dbraw/zinc/20/30/34/569203034.db2.gz QBOYWXAEFZSXCI-UHFFFAOYSA-N 1 0 436.386 6.105 50 30 IKEARO COc1ccc(CN(CCC#N)CC[C@]2(c3ccccc3)C[C@H](C)[N@H+](C)C[C@@H]2C)cc1OC ZINC000239403282 569268914 /nfs/dbraw/zinc/26/89/14/569268914.db2.gz RRSOUPVPFREUEZ-LXWOLXCRSA-N 1 0 449.639 5.108 50 30 IKEARO CCCCCCCCC[C@]1(O)[C@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H]1CCC ZINC000245246456 569269696 /nfs/dbraw/zinc/26/96/96/569269696.db2.gz MEFGTSQMHVIFOC-CXXSABEWSA-N 1 0 435.696 7.996 50 30 IKEARO CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CC[NH+]5CCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253502144 569283506 /nfs/dbraw/zinc/28/35/06/569283506.db2.gz LCHQKKCWNVVBHJ-FPJYZCHOSA-N 1 0 441.656 5.552 50 30 biogenic IKEARO O=C(c1ccccc1Cl)C(C(=S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1 ZINC000009403937 569295978 /nfs/dbraw/zinc/29/59/78/569295978.db2.gz QBJWWEBMFQELOP-UHFFFAOYSA-O 1 0 433.887 5.280 50 30 IKEARO N#Cc1ccccc1Sc1ccccc1C(=O)NC[C@@H](c1cccs1)[NH+]1CCCC1 ZINC000013040896 569307584 /nfs/dbraw/zinc/30/75/84/569307584.db2.gz JMVFJFGVQYJCMU-FQEVSTJZSA-N 1 0 433.602 5.338 50 30 IKEARO C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CC[NH+]1CCCCC1 ZINC000254402807 569322916 /nfs/dbraw/zinc/32/29/16/569322916.db2.gz LDRSZLORBJFCJZ-KCKNQCKASA-N 1 0 427.629 5.306 50 30 IKEARO C=CC[n+]1c(C=C2Sc3ccccc3N2C)sc(-c2ccccc2)c1-c1ccccc1 ZINC000020060174 569332983 /nfs/dbraw/zinc/33/29/83/569332983.db2.gz DCFHNESNKIDDCH-UHFFFAOYSA-N 1 0 439.629 6.785 50 30 IKEARO CC(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020149625 569336322 /nfs/dbraw/zinc/33/63/22/569336322.db2.gz NNBDHSAJFZCAHM-XMMPIXPASA-N 1 0 446.547 5.086 50 30 IKEARO CC(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020149624 569336368 /nfs/dbraw/zinc/33/63/68/569336368.db2.gz NNBDHSAJFZCAHM-DEOSSOPVSA-N 1 0 446.547 5.086 50 30 IKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020191078 569355681 /nfs/dbraw/zinc/35/56/81/569355681.db2.gz MJVQYZUGNJJEBL-DEOSSOPVSA-N 1 0 448.607 5.294 50 30 IKEARO CCCCC1CCC(c2nc(C#N)c(NC[C@@H](c3ccc(N(C)C)cc3)[NH+](C)C)o2)CC1 ZINC000027991425 569405415 /nfs/dbraw/zinc/40/54/15/569405415.db2.gz NQRWHOOLRLPDTO-HQOBLLPJSA-N 1 0 437.632 5.791 50 30 IKEARO CCCCC1CCC(c2nc(C#N)c(NC[C@H](c3ccc(N(C)C)cc3)[NH+](C)C)o2)CC1 ZINC000027991419 569405426 /nfs/dbraw/zinc/40/54/26/569405426.db2.gz NQRWHOOLRLPDTO-NFDBJIOVSA-N 1 0 437.632 5.791 50 30 IKEARO Cc1cc(C)c(NC(Nc2c(C)cc(C)cc2C)=[NH+]Cc2ccc3c(c2)OCO3)c(C)c1 ZINC000003179242 569441292 /nfs/dbraw/zinc/44/12/92/569441292.db2.gz LHXGDLBUTSMWLZ-UHFFFAOYSA-N 1 0 429.564 6.155 50 30 IKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N@@H+]1CCCC[C@H]1C ZINC000004028960 569458230 /nfs/dbraw/zinc/45/82/30/569458230.db2.gz KXDYHZVEOJTNPL-KPZDVAAVSA-N 1 0 441.656 6.539 50 30 biogenic IKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH+]1CCCCC1 ZINC000004028949 569458242 /nfs/dbraw/zinc/45/82/42/569458242.db2.gz FSLAVQGJZYEXIY-BJDRNOHOSA-N 1 0 427.629 6.150 50 30 biogenic IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@H]4CCCc5c6cc(C)ccc6[nH]c54)[C@H]3C[C@@H]12 ZINC000008918159 569486225 /nfs/dbraw/zinc/48/62/25/569486225.db2.gz LJQXLSPSQISBRZ-UJTZIEAQSA-N 1 0 432.608 5.758 50 30 biogenic IKEARO N#Cc1ccc(CSc2ccccc2C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000009335844 569523357 /nfs/dbraw/zinc/52/33/57/569523357.db2.gz SGZIKVSVMXVTGQ-UHFFFAOYSA-N 1 0 441.600 5.376 50 30 IKEARO N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCCC[NH+]1CCCCC1 ZINC000009355635 569525276 /nfs/dbraw/zinc/52/52/76/569525276.db2.gz TWWQLKYIAKVWQV-UHFFFAOYSA-N 1 0 439.528 5.233 50 30 IKEARO CC[NH+]1CCN(c2c(Cc3ccccc3Cl)c(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000002450857 132254526 /nfs/dbraw/zinc/25/45/26/132254526.db2.gz MQHVTTXEJRBUCD-UHFFFAOYSA-N 1 0 443.982 5.054 50 30 IKEARO N#Cc1c2nc3ccccc3n2c(N2CC[NH+](C3CCCCC3)CC2)cc1-c1ccccc1 ZINC000006144002 132276186 /nfs/dbraw/zinc/27/61/86/132276186.db2.gz WKMFHRPQPAHIOH-UHFFFAOYSA-N 1 0 435.575 5.481 50 30 IKEARO BrC(/C=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)=C\c1ccccc1 ZINC000012558495 518206114 /nfs/dbraw/zinc/20/61/14/518206114.db2.gz WEVQENAYLUVJHK-QPFIVIFOSA-N 1 0 434.381 5.379 50 30 IKEARO C(=N/c1nc2ccccc2n1CC[NH+]1CCCCC1)\c1ccc(OCc2ccccc2)cc1 ZINC000010058912 518378807 /nfs/dbraw/zinc/37/88/07/518378807.db2.gz YSXFLTVKFMFXNH-XHLNEMQHSA-N 1 0 438.575 5.852 50 30 IKEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)CC1 ZINC000012470265 518642009 /nfs/dbraw/zinc/64/20/09/518642009.db2.gz RZIRHYIJPCTMCB-HSZRJFAPSA-N 1 0 448.611 5.230 50 30 IKEARO C=C1C(c2ccccc2)=[N+](C2CCCCC2)C[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000001829351 518659359 /nfs/dbraw/zinc/65/93/59/518659359.db2.gz LQMAJFRCHHJTEF-VMPREFPWSA-N 1 0 434.603 6.674 50 30 IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CC[C@@H](c4ccco4)c4ccc(C)cc4)[C@H]3C[C@@H]12 ZINC000012864013 518661204 /nfs/dbraw/zinc/66/12/04/518661204.db2.gz NWVOLYRDQMXQQP-BFEVCABUSA-N 1 0 447.619 6.014 50 30 biogenic IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3C[C@H]12 ZINC000012884827 518662083 /nfs/dbraw/zinc/66/20/83/518662083.db2.gz IUHODRMRSHJGHQ-DHWOPMESSA-N 1 0 426.000 5.743 50 30 biogenic IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC[C@H](c4ccco4)c4ccc(C)cc4)[C@H]3C[C@@H]12 ZINC000012864006 518662403 /nfs/dbraw/zinc/66/24/03/518662403.db2.gz NWVOLYRDQMXQQP-PNXORXKISA-N 1 0 447.619 6.014 50 30 biogenic IKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+]Cc1ccccc1 ZINC000012660256 518664701 /nfs/dbraw/zinc/66/47/01/518664701.db2.gz ZISVYIIZULIHFK-WKUBQNGMSA-N 1 0 449.635 6.454 50 30 biogenic IKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2cc(OC)cc(OC)c2)C(C)C)o1 ZINC000036203691 518696202 /nfs/dbraw/zinc/69/62/02/518696202.db2.gz CMBLTFAIUDFNCJ-UHFFFAOYSA-N 1 0 427.585 5.827 50 30 IKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2cc(OC)cc(OC)c2)CC(C)C)o1 ZINC000036203677 518696315 /nfs/dbraw/zinc/69/63/15/518696315.db2.gz RIKIFCPAMGJANB-UHFFFAOYSA-N 1 0 441.612 6.075 50 30 IKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](CCC)Cc2cc(OC)cc(OC)c2)o1 ZINC000036167639 518696917 /nfs/dbraw/zinc/69/69/17/518696917.db2.gz BTINDNSPJWGUSF-UHFFFAOYSA-N 1 0 427.585 5.829 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036302192 518713892 /nfs/dbraw/zinc/71/38/92/518713892.db2.gz AEGMFGUUVQAPHG-HSZRJFAPSA-N 1 0 449.595 5.521 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036342120 518714888 /nfs/dbraw/zinc/71/48/88/518714888.db2.gz CSEMQFDYTRFVLU-XMMPIXPASA-N 1 0 449.570 5.651 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C1CC1 ZINC000036307623 518715039 /nfs/dbraw/zinc/71/50/39/518715039.db2.gz LYRIZRDVHLADLC-JOCHJYFZSA-N 1 0 435.543 5.310 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316301 518722573 /nfs/dbraw/zinc/72/25/73/518722573.db2.gz PTRJRWVLENROIB-QHCPKHFHSA-N 1 0 433.596 5.766 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306813 518723242 /nfs/dbraw/zinc/72/32/42/518723242.db2.gz PCBKROQRGSNNCD-NRFANRHFSA-N 1 0 437.559 5.558 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036307793 518724392 /nfs/dbraw/zinc/72/43/92/518724392.db2.gz PGUDAGBVZDGKMW-QHCPKHFHSA-N 1 0 449.570 5.558 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C1CC1 ZINC000036316187 518725830 /nfs/dbraw/zinc/72/58/30/518725830.db2.gz PAOMXKQFIAJPAW-NRFANRHFSA-N 1 0 435.543 5.310 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036304496 518726295 /nfs/dbraw/zinc/72/62/95/518726295.db2.gz RTNKCNRXZROLDB-QHCPKHFHSA-N 1 0 447.579 5.273 50 30 IKEARO C=CC[N@@H+](CC(=O)N1N=C(c2cc(C)ccc2C)C[C@@H]1c1cccc(F)c1)C1CCCC1 ZINC000036342758 518755859 /nfs/dbraw/zinc/75/58/59/518755859.db2.gz YKKMEFQUWZXNGN-AREMUKBSSA-N 1 0 433.571 5.551 50 30 IKEARO C=CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C(C)C ZINC000036316270 518988670 /nfs/dbraw/zinc/98/86/70/518988670.db2.gz GXQOPMXYECINIJ-QHCPKHFHSA-N 1 0 449.595 5.001 50 30 IKEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304873 518991471 /nfs/dbraw/zinc/99/14/71/518991471.db2.gz AZPDFYVQEHWWMB-XMMPIXPASA-N 1 0 449.595 5.057 50 30 IKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C ZINC000036345868 518994201 /nfs/dbraw/zinc/99/42/01/518994201.db2.gz FVSAQSHNHLOKBT-XMMPIXPASA-N 1 0 449.595 5.055 50 30 IKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C(C)C ZINC000036304773 518994622 /nfs/dbraw/zinc/99/46/22/518994622.db2.gz APAFCTNXBLZGJM-XMMPIXPASA-N 1 0 449.595 5.055 50 30 IKEARO C=CCn1c(SCC2CCCCC2)nnc1C1CC[NH+](Cc2ccccc2O)CC1 ZINC000012184814 519233542 /nfs/dbraw/zinc/23/35/42/519233542.db2.gz PXWXHEHXRCMYRV-UHFFFAOYSA-N 1 0 426.630 5.222 50 30 IKEARO C=C[C@@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036308842 519298037 /nfs/dbraw/zinc/29/80/37/519298037.db2.gz IENRWUXNOJAQAE-AREMUKBSSA-N 1 0 435.543 5.168 50 30 IKEARO CCCCCCCCCCCCCCCCOC(=O)C[n+]1csc(CCO)c1C ZINC000049853556 520001468 /nfs/dbraw/zinc/00/14/68/520001468.db2.gz OYLNXRGSRYSWSN-UHFFFAOYSA-N 1 0 426.687 5.903 50 30 IKEARO CCCCCCCC[n+]1ccc(/C=C/C=C2/Sc3ccccc3N2C)c2ccccc21 ZINC000100397493 520048267 /nfs/dbraw/zinc/04/82/67/520048267.db2.gz NOZCDWYVQSXEPA-UHFFFAOYSA-N 1 0 429.653 7.585 50 30 IKEARO Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2[NH2+]Cc1ccc(C#CC(C)(C)O)s1 ZINC000012315237 525032757 /nfs/dbraw/zinc/03/27/57/525032757.db2.gz JBAKUGSLNJEITG-QFIPXVFZSA-N 1 0 433.621 5.168 50 30 IKEARO C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CC[NH+]1CCCCC1 ZINC000252441230 525349064 /nfs/dbraw/zinc/34/90/64/525349064.db2.gz LDRSZLORBJFCJZ-ZKESZXJYSA-N 1 0 427.629 5.306 50 30 biogenic IKEARO COc1cccc(NC(=S)C(C(=O)c2cc(Cl)ccc2Cl)[n+]2ccccc2)c1 ZINC000009403865 526138085 /nfs/dbraw/zinc/13/80/85/526138085.db2.gz ZKRXCXAJEMGWMQ-UHFFFAOYSA-O 1 0 432.352 5.340 50 30 IKEARO COc1cccc(NC(=S)C(C(=O)c2ccc(C(C)(C)C)cc2)[n+]2cccc(C)c2)c1 ZINC000020887848 526138361 /nfs/dbraw/zinc/13/83/61/526138361.db2.gz IILMSFKOHSOYCA-UHFFFAOYSA-O 1 0 433.597 5.640 50 30 IKEARO N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1cccs1)[NH+]1CCCCC1 ZINC000035671633 526785553 /nfs/dbraw/zinc/78/55/53/526785553.db2.gz CKKDBZCUEXCCPG-LJQANCHMSA-N 1 0 442.972 5.479 50 30 IKEARO O=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1ccc(Br)cc1 ZINC000025560427 527194757 /nfs/dbraw/zinc/19/47/57/527194757.db2.gz JUIGRQMQUQLCJH-UHFFFAOYSA-N 1 0 430.325 5.349 50 30 IKEARO O=C1C(c2ccccc2)=C(c2ccccc2)[C@@H]2c3cccc4cccc(c34)[C@@]12[NH+]1CCCC1 ZINC000002184609 555754930 /nfs/dbraw/zinc/75/49/30/555754930.db2.gz LIFGSDXTAOHPPE-SMCANUKXSA-N 1 0 427.547 6.422 50 30 IKEARO O=C1C(c2ccccc2)=C(c2ccccc2)[C@@H]2c3cccc4cccc(c34)[C@]12[NH+]1CCCC1 ZINC000002184607 555754939 /nfs/dbraw/zinc/75/49/39/555754939.db2.gz LIFGSDXTAOHPPE-IGYGKHONSA-N 1 0 427.547 6.422 50 30 IKEARO CC(C)C[NH+](CC(C)C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21 ZINC000004116448 555964087 /nfs/dbraw/zinc/96/40/87/555964087.db2.gz HJTYKSOEELGIMP-MIFWMJNYSA-N 1 0 432.608 5.512 50 30 IKEARO CCCC[NH+](CCCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21 ZINC000008430756 556170527 /nfs/dbraw/zinc/17/05/27/556170527.db2.gz DPWWHDCODBZROS-DGXIYAMASA-N 1 0 438.637 5.862 50 30 IKEARO O=C(Cn1c(-c2ccc(Br)cc2)c[n+]2ccccc12)c1ccc(Cl)cc1 ZINC000013774302 556306782 /nfs/dbraw/zinc/30/67/82/556306782.db2.gz XNKKXWHHABTMJI-UHFFFAOYSA-N 1 0 426.721 5.193 50 30 IKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH2+]C1CCCCC1 ZINC000004427622 556512980 /nfs/dbraw/zinc/51/29/80/556512980.db2.gz UOIHMGVGVVIAEA-FRRISVFZSA-N 1 0 441.656 6.586 50 30 IKEARO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2 ZINC000017180846 556672071 /nfs/dbraw/zinc/67/20/71/556672071.db2.gz OWJNNMGFSZEVIL-UCFCWBNQSA-N 1 0 444.039 5.826 50 30 IKEARO Cc1ccc(/N=C2/c3ccccc3N(CN3CCC(Cc4ccccc4)CC3)C2=O)cc1C ZINC000100816798 556676796 /nfs/dbraw/zinc/67/67/96/556676796.db2.gz UFJYPVQGWGHXJA-HYOGKJQXSA-N 1 0 437.587 5.683 50 30 IKEARO C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)\c1c2ccccc2cc2ccccc21 ZINC000019773240 556913515 /nfs/dbraw/zinc/91/35/15/556913515.db2.gz DILMKSVHAOTWTL-NJZRLIGZSA-N 1 0 429.567 6.298 50 30 IKEARO CC1(C)Cc2c(C#N)c(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2C(C)(C)[NH2+]1 ZINC000017242858 557043717 /nfs/dbraw/zinc/04/37/17/557043717.db2.gz IAWUSELXCPFPEL-UHFFFAOYSA-N 1 0 443.572 5.262 50 30 IKEARO CCCCCCC[C@](O)(c1ccc(OC)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000098048927 557047331 /nfs/dbraw/zinc/04/73/31/557047331.db2.gz BONCPNABCFPOTE-SXOMAYOGSA-N 1 0 425.613 5.359 50 30 IKEARO CC(C)[N@+](C)(CC#C[C@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000247693267 557206862 /nfs/dbraw/zinc/20/68/62/557206862.db2.gz XMLJZMMZIZSGTD-DLQAATPKSA-N 1 0 432.628 6.143 50 30 biogenic IKEARO CCCCCCCCCC[C@@H](C(=O)OCC)[N+](C)(C)Cc1ccc(Cl)c(Cl)c1 ZINC000097950616 557230388 /nfs/dbraw/zinc/23/03/88/557230388.db2.gz OZXFUFUXAWDUQK-QFIPXVFZSA-N 1 0 431.468 7.032 50 30 IKEARO CN(C)c1ccc(/[NH+]=C2/C(c3ccccc3)=CC(c3ccccc3)=C2c2ccccc2)cc1 ZINC000103686699 557318000 /nfs/dbraw/zinc/31/80/00/557318000.db2.gz DAMNZEXCJWTEKJ-MVJHLKBCSA-N 1 0 426.563 7.533 50 30 IKEARO Cc1ccc(C(C)C)c(OCC(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)c1 ZINC000004858140 557397907 /nfs/dbraw/zinc/39/79/07/557397907.db2.gz KWEXZMBPEWLCEB-UHFFFAOYSA-N 1 0 425.598 5.229 50 30 IKEARO O[C@@](C#CC[N@@H+]1CC[C@@H](c2ccccc2)C1)(c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000224123441 557408725 /nfs/dbraw/zinc/40/87/25/557408725.db2.gz ZIVDJFZROQALFF-PPTMTGTBSA-N 1 0 443.590 6.082 50 30 IKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@H](C)CC ZINC000105007342 557471780 /nfs/dbraw/zinc/47/17/80/557471780.db2.gz VIJBPICREKKJDO-FYYLOGMGSA-N 1 0 449.595 5.043 50 30 IKEARO C[NH+]1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1 ZINC000001459254 562922078 /nfs/dbraw/zinc/92/20/78/562922078.db2.gz GSLMHCIDVZVFAJ-MWAVMZGNSA-N 1 0 449.558 5.242 50 30 IKEARO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C1=C(C)CCCC1(C)C)[N+](C)(C)CC3)OCO2 ZINC000001280114 568775989 /nfs/dbraw/zinc/77/59/89/568775989.db2.gz OKLOMNFMQPFSRB-LCCNJJIFSA-N 1 0 426.577 5.140 50 30 biogenic IKEARO C=CCn1c(SCC2CCCCC2)nnc1C1CC[NH+](Cc2cccc(C)n2)CC1 ZINC000014984452 568827584 /nfs/dbraw/zinc/82/75/84/568827584.db2.gz XWGSIFXUQLLGRR-UHFFFAOYSA-N 1 0 425.646 5.220 50 30 IKEARO C#CCn1c2cc(OC)ccc2cc(C[NH2+][C@@H](c2ccccc2)c2ccc(Cl)cc2)c1=O ZINC000014994567 568827615 /nfs/dbraw/zinc/82/76/15/568827615.db2.gz FNXGAIPLDSYUKP-SANMLTNESA-N 1 0 442.946 5.176 50 30 IKEARO Cc1cc2c(cc1C)[n+](CC(=O)c1cccc(Br)c1)cn2Cc1ccccc1 ZINC000004543126 568841925 /nfs/dbraw/zinc/84/19/25/568841925.db2.gz AAIJOZPGMPBCBK-UHFFFAOYSA-N 1 0 434.357 5.239 50 30 IKEARO CCCCCCCCCCOC(=O)C[n+]1cccc(C(=O)Nc2ccc(Cl)cc2)c1 ZINC000100857628 568843546 /nfs/dbraw/zinc/84/35/46/568843546.db2.gz YFKZPJSMOLDEHW-UHFFFAOYSA-O 1 0 431.984 5.564 50 30 IKEARO C=CC[NH+](CC=C)C[C@H](O)Cn1c2ccc(C)cc2c(-c2ccccc2)c1-c1ccccc1 ZINC000027522741 568863741 /nfs/dbraw/zinc/86/37/41/568863741.db2.gz XMSDBDKDQTVVLE-SANMLTNESA-N 1 0 436.599 6.319 50 30 IKEARO COc1c2c(cc3c1[C@@H](C/C(=N/O)C(CC=C(C)C)CC=C(C)C)[N@H+](C)CC3)OCO2 ZINC000006262260 568881094 /nfs/dbraw/zinc/88/10/94/568881094.db2.gz DXIVGIUXGUGYMH-MLQDUXEUSA-N 1 0 428.573 5.502 50 30 IKEARO O[C@](C#CC[N+]1(Cc2ccccc2Cl)CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000001822677 568915600 /nfs/dbraw/zinc/91/56/00/568915600.db2.gz AMIRLCXYJUPMMX-MUUNZHRXSA-N 1 0 437.047 6.312 50 30 IKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1ccc(Cl)c(Cl)c1 ZINC000017249234 569176406 /nfs/dbraw/zinc/17/64/06/569176406.db2.gz JHMQSHFRFOKVIV-UHFFFAOYSA-N 1 0 441.165 5.885 50 30 IKEARO C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CC[NH+]1CCCCC1 ZINC000252441229 569183652 /nfs/dbraw/zinc/18/36/52/569183652.db2.gz LDRSZLORBJFCJZ-ANKXWIDRSA-N 1 0 427.629 5.306 50 30 biogenic IKEARO COc1ccccc1-c1cc(-c2ccccc2)nc(SCC[NH+]2CCCCCC2)c1C#N ZINC000002217452 569204127 /nfs/dbraw/zinc/20/41/27/569204127.db2.gz RHNILBICAZCEPZ-UHFFFAOYSA-N 1 0 443.616 6.264 50 30 IKEARO COc1c2c(cc3c1[C@H](CC(=NO)C(CC=C(C)C)CC=C(C)C)[N@H+](C)CC3)OCO2 ZINC000252678331 569210493 /nfs/dbraw/zinc/21/04/93/569210493.db2.gz DXIVGIUXGUGYMH-NRFANRHFSA-N 1 0 428.573 5.502 50 30 biogenic IKEARO Brc1cccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000239235518 569268618 /nfs/dbraw/zinc/26/86/18/569268618.db2.gz WCKHDOFNDAMKOH-UHFFFAOYSA-N 1 0 432.365 5.171 50 30 IKEARO Brc1ccccc1C=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000239173735 569268643 /nfs/dbraw/zinc/26/86/43/569268643.db2.gz OODAPYZVOYIJIK-UHFFFAOYSA-N 1 0 432.365 5.171 50 30 IKEARO Brc1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)s1 ZINC000239173896 569268692 /nfs/dbraw/zinc/26/86/92/569268692.db2.gz OWJQEZCCOFTTTF-UHFFFAOYSA-N 1 0 438.394 5.232 50 30 IKEARO CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CC[NH+]5CCCC5)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000253502153 569283549 /nfs/dbraw/zinc/28/35/49/569283549.db2.gz LCHQKKCWNVVBHJ-QVAYHUNRSA-N 1 0 441.656 5.552 50 30 IKEARO N#Cc1ccccc1Sc1ccccc1C(=O)NC[C@H](c1cccs1)[NH+]1CCCC1 ZINC000013040895 569307577 /nfs/dbraw/zinc/30/75/77/569307577.db2.gz JMVFJFGVQYJCMU-HXUWFJFHSA-N 1 0 433.602 5.338 50 30 IKEARO N#Cc1ccccc1Sc1ccccc1C(=O)NCC1([NH+]2CCCCC2)CCCCC1 ZINC000013098395 569309714 /nfs/dbraw/zinc/30/97/14/569309714.db2.gz WPLBTEPBFRAEOS-UHFFFAOYSA-N 1 0 433.621 5.628 50 30 IKEARO CCC(CC)([NH2+]Cc1cn(CCC#N)nc1-c1ccc(OC)cc1)c1ccc(Cl)cc1 ZINC000078823071 569319410 /nfs/dbraw/zinc/31/94/10/569319410.db2.gz OKYLVHVVIJPULL-UHFFFAOYSA-N 1 0 436.987 5.931 50 30 IKEARO CCCc1cc(N2CC[NH+](Cc3ccc(C)cc3C)CC2)n2c3ccccc3nc2c1C#N ZINC000019808259 569329788 /nfs/dbraw/zinc/32/97/88/569329788.db2.gz QLIXYGRIZXLVPZ-UHFFFAOYSA-N 1 0 437.591 5.251 50 30 IKEARO CCCC[NH+](CC#CC[C@@](O)(c1ccccc1)c1ccc(-c2ccccc2)cc1)CCCC ZINC000096194507 569386370 /nfs/dbraw/zinc/38/63/70/569386370.db2.gz NEDPZSJQOWFLKW-WJOKGBTCSA-N 1 0 439.643 6.885 50 30 IKEARO CCCC[NH+](CCCC)C[C@H](O)Cn1cc(/C=C\C(=O)c2ccccc2)c2ccccc21 ZINC000096498584 569400917 /nfs/dbraw/zinc/40/09/17/569400917.db2.gz SDZIJGBMMXHWRM-VCLNNIJQSA-N 1 0 432.608 5.801 50 30 IKEARO CCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C\C(=O)c2ccc(OC)cc2)c2ccccc21 ZINC000096498673 569400934 /nfs/dbraw/zinc/40/09/34/569400934.db2.gz FEHQBUXEGJMXLC-MGYADMTCSA-N 1 0 434.580 5.029 50 30 IKEARO Cc1ccc(Cl)cc1NC(=O)C[n+]1c2cc(C(F)(F)F)ccc2n2c1CCCCC2 ZINC000003269795 569443536 /nfs/dbraw/zinc/44/35/36/569443536.db2.gz BMGMIDQXEMBECV-UHFFFAOYSA-O 1 0 436.885 5.275 50 30 IKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH+]1CCCCC1 ZINC000004028950 569458244 /nfs/dbraw/zinc/45/82/44/569458244.db2.gz FSLAVQGJZYEXIY-IGSOQLKZSA-N 1 0 427.629 6.150 50 30 biogenic IKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+]C1CCCCC1 ZINC000004029059 569458256 /nfs/dbraw/zinc/45/82/56/569458256.db2.gz UOIHMGVGVVIAEA-KCPWBINCSA-N 1 0 441.656 6.586 50 30 biogenic IKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH+]1CCCCCC1 ZINC000004028738 569458263 /nfs/dbraw/zinc/45/82/63/569458263.db2.gz NRXSHTMQYCWAJB-KCPWBINCSA-N 1 0 441.656 6.540 50 30 biogenic IKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH+]1CCC(C)CC1 ZINC000004028887 569458275 /nfs/dbraw/zinc/45/82/75/569458275.db2.gz ZGHHYFNDDMTZKI-VUTHXJGOSA-N 1 0 441.656 6.396 50 30 biogenic IKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCc1ccoc1C[NH+]1CCCCCC1 ZINC000229831699 569461948 /nfs/dbraw/zinc/46/19/48/569461948.db2.gz NRXSHTMQYCWAJB-CJLVWDJLSA-N 1 0 441.656 6.540 50 30 IKEARO COc1c2c(cc3c1[C@H](C/C(=N\O)C1=CC[C@H](CCC=C(C)C)CC1)[N@H+](C)CC3)OCO2 ZINC000008917797 569486105 /nfs/dbraw/zinc/48/61/05/569486105.db2.gz PBRQQVMWXPODJH-BHXSFXPRSA-N 1 0 440.584 5.646 50 30 biogenic IKEARO C[C@H](/[NH+]=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1)c1ccccc1 ZINC000008926059 569487180 /nfs/dbraw/zinc/48/71/80/569487180.db2.gz NHIVKJVPLGQPJF-WVYNYODQSA-N 1 0 429.567 7.222 50 30 IKEARO C[C@@H](/[NH+]=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1)c1ccccc1 ZINC000008926058 569487185 /nfs/dbraw/zinc/48/71/85/569487185.db2.gz NHIVKJVPLGQPJF-RQUVDQPWSA-N 1 0 429.567 7.222 50 30 IKEARO COc1ccc([C@H](CNC(=O)c2ccccc2-c2ccccc2C#N)[NH+]2CCCCC2)cc1 ZINC000009596736 569550788 /nfs/dbraw/zinc/55/07/88/569550788.db2.gz TXIYISFXXMHVHN-MHZLTWQESA-N 1 0 439.559 5.191 50 30 IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+](Cc4ccccc4)Cc4ccccc4)[C@H]3C[C@H]12 ZINC000012652864 518660616 /nfs/dbraw/zinc/66/06/16/518660616.db2.gz HSBSDJNJPQPKOI-GEMOAIMLSA-N 1 0 429.604 6.003 50 30 biogenic IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5cc(Cl)ccc5C)CC4)[C@H]3C[C@@H]12 ZINC000059415244 518660822 /nfs/dbraw/zinc/66/08/22/518660822.db2.gz YQZIRLKEPCVJRH-UOIREZJNSA-N 1 0 443.031 5.085 50 30 biogenic IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC[C@@H](c4ccco4)c4ccc(C)cc4)[C@H]3C[C@@H]12 ZINC000012863999 518663331 /nfs/dbraw/zinc/66/33/31/518663331.db2.gz NWVOLYRDQMXQQP-CKXLZMCVSA-N 1 0 447.619 6.014 50 30 biogenic IKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccccc2)Cc2ccc(C)cc2)o1 ZINC000036157127 518697721 /nfs/dbraw/zinc/69/77/21/518697721.db2.gz FSGOTEYAPVEDKM-UHFFFAOYSA-N 1 0 429.604 6.910 50 30 IKEARO C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2cccc(OC)c2OC)CC(C)C)o1 ZINC000036202338 518698514 /nfs/dbraw/zinc/69/85/14/518698514.db2.gz RFQLEDWFNNVXBE-UHFFFAOYSA-N 1 0 441.612 6.075 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346382 518712185 /nfs/dbraw/zinc/71/21/85/518712185.db2.gz BULAUXGPKRBROA-HSZRJFAPSA-N 1 0 437.559 5.651 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305901 518712565 /nfs/dbraw/zinc/71/25/65/518712565.db2.gz KZILNBPWUIAVBO-JOCHJYFZSA-N 1 0 449.595 5.427 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307195 518713084 /nfs/dbraw/zinc/71/30/84/518713084.db2.gz JYCCCAFXZVECCW-JOCHJYFZSA-N 1 0 437.559 5.558 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306482 518713931 /nfs/dbraw/zinc/71/39/31/518713931.db2.gz JTULQWLBDRVLHV-HSZRJFAPSA-N 1 0 433.596 5.727 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC1CC1 ZINC000036304914 518715157 /nfs/dbraw/zinc/71/51/57/518715157.db2.gz QAWSYARYCAZGPD-RUZDIDTESA-N 1 0 445.607 5.821 50 30 IKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@H](C)CC ZINC000036316218 518715598 /nfs/dbraw/zinc/71/55/98/518715598.db2.gz VGRZRQZVQQUTOX-FYYLOGMGSA-N 1 0 433.596 5.807 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036303865 518716800 /nfs/dbraw/zinc/71/68/00/518716800.db2.gz DQAKUMVPNOACMG-HSZRJFAPSA-N 1 0 447.579 5.273 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036346029 518718219 /nfs/dbraw/zinc/71/82/19/518718219.db2.gz IJSJJTVOWIJOKW-JOCHJYFZSA-N 1 0 435.543 5.404 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305903 518722605 /nfs/dbraw/zinc/72/26/05/518722605.db2.gz KZILNBPWUIAVBO-QFIPXVFZSA-N 1 0 449.595 5.427 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036346430 518725567 /nfs/dbraw/zinc/72/55/67/518725567.db2.gz XQJYAKQRUAOBBO-DEOSSOPVSA-N 1 0 449.570 5.651 50 30 IKEARO C=CCC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC(C)C ZINC000036316235 518726210 /nfs/dbraw/zinc/72/62/10/518726210.db2.gz CKCXJZBTVFJHET-DEOSSOPVSA-N 1 0 447.623 6.012 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036303868 518726606 /nfs/dbraw/zinc/72/66/06/518726606.db2.gz DQAKUMVPNOACMG-QHCPKHFHSA-N 1 0 447.579 5.273 50 30 IKEARO C=CC[N@@H+](CC(=O)N1N=C(c2ccc(C)cc2C)C[C@H]1c1ccc(C)cc1)C1CCCC1 ZINC000036342502 518755373 /nfs/dbraw/zinc/75/53/73/518755373.db2.gz QXKLBYOKTHZJST-MHZLTWQESA-N 1 0 429.608 5.720 50 30 IKEARO C=CC[N@@H+](CC(=O)N1N=C(c2ccc(C)cc2C)C[C@@H]1c1ccc(C)cc1)C1CCCC1 ZINC000036342503 518755824 /nfs/dbraw/zinc/75/58/24/518755824.db2.gz QXKLBYOKTHZJST-HHHXNRCGSA-N 1 0 429.608 5.720 50 30 IKEARO C=CC[N@@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)C[C@@H](O)COCc1ccccc1 ZINC000035840738 518787798 /nfs/dbraw/zinc/78/77/98/518787798.db2.gz VVMHVMOLPOLZEE-MUUNZHRXSA-N 1 0 446.635 5.400 50 30 IKEARO C=CC[N@@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)C[C@H](O)COCc1ccccc1 ZINC000035840736 518788712 /nfs/dbraw/zinc/78/87/12/518788712.db2.gz VVMHVMOLPOLZEE-NDEPHWFRSA-N 1 0 446.635 5.400 50 30 IKEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036345929 518984746 /nfs/dbraw/zinc/98/47/46/518984746.db2.gz BTNKXNDHPBLBFH-DEOSSOPVSA-N 1 0 449.595 5.057 50 30 IKEARO C=CCOC[C@@H](O)C[N@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)[C@H](C)C(C)C ZINC000035840706 518989524 /nfs/dbraw/zinc/98/95/24/518989524.db2.gz NFTQYVKTVWIWRA-GJZUVCINSA-N 1 0 426.645 5.244 50 30 IKEARO CC(C)(C)c1cc[n+](C(C(=O)c2cccs2)C(=S)Nc2ccc(Cl)cc2)cc1 ZINC000013095573 519007949 /nfs/dbraw/zinc/00/79/49/519007949.db2.gz GDEHUWOFOXSHDI-UHFFFAOYSA-O 1 0 430.018 6.037 50 30 IKEARO CC(C)[C@@H](C)[N@H+](Cc1cccn1Cc1cccc(C(F)(F)F)c1)Cc1ccccc1C#N ZINC000035841216 519791343 /nfs/dbraw/zinc/79/13/43/519791343.db2.gz PLDAIQVGENZVHD-HXUWFJFHSA-N 1 0 439.525 6.474 50 30 IKEARO CC(C)[C@H](C)[N@H+](Cc1cccn1Cc1cccc(C(F)(F)F)c1)Cc1ccccc1C#N ZINC000035841218 519812054 /nfs/dbraw/zinc/81/20/54/519812054.db2.gz PLDAIQVGENZVHD-FQEVSTJZSA-N 1 0 439.525 6.474 50 30 IKEARO CCCCCCCC/[NH+]=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000097983916 519970913 /nfs/dbraw/zinc/97/09/13/519970913.db2.gz IDWFOMRWRJQNSK-ZNDZNQEKSA-N 1 0 437.631 7.822 50 30 IKEARO CCCCCCCCCCCCCCCC[NH2+]C[C@@H](C)Oc1ccccc1[C@@H](C)CC ZINC000100023674 519998820 /nfs/dbraw/zinc/99/88/20/519998820.db2.gz XWWTVMGSPSROHZ-RRPNLBNLSA-N 1 0 431.749 9.038 50 30 IKEARO CCCCCCCCCCCCCC[N+](C)(C)CCOCCOC(=O)Nc1ccccc1 ZINC000059042388 520008138 /nfs/dbraw/zinc/00/81/38/520008138.db2.gz BXMZAXOXEIYMED-UHFFFAOYSA-O 1 0 449.700 7.029 50 30 IKEARO CCCCCCCCCCCCOCC[N+](C/C=C/c1ccccc1)(CCO)CCO ZINC000102312249 520011755 /nfs/dbraw/zinc/01/17/55/520011755.db2.gz SWALXVUDHDLRCR-OBGWFSINSA-N 1 0 434.685 5.439 50 30 IKEARO CCCCCCCCCC[NH+](CCCCCCCCCC)Cc1ccc([N+](=O)[O-])cc1 ZINC000101013658 520018192 /nfs/dbraw/zinc/01/81/92/520018192.db2.gz VTAVLLIKRLVLSP-UHFFFAOYSA-N 1 0 432.693 8.678 50 30 IKEARO CCCCCCC[C@@](O)(c1ccc(OCC)cc1)[C@H](C[NH+]1CCCCC1)c1ccccc1 ZINC000053246899 520068357 /nfs/dbraw/zinc/06/83/57/520068357.db2.gz UDPZQYXIOHNEEG-FQLXRVMXSA-N 1 0 437.668 6.903 50 30 IKEARO COc1ccc(-c2c[n+](CC(=O)O[C@@H]3C[C@H](C)CC[C@@H]3C(C)C)c3n2CCCCC3)cc1 ZINC000016029450 523082210 /nfs/dbraw/zinc/08/22/10/523082210.db2.gz QPNKEIUKHMGPED-QFZRFWILSA-N 1 0 439.620 5.182 50 30 biogenic IKEARO COc1ccc(-c2c[n+](CC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)c3n2CCCCC3)cc1 ZINC000016029446 523082390 /nfs/dbraw/zinc/08/23/90/523082390.db2.gz QPNKEIUKHMGPED-QUURXOELSA-N 1 0 439.620 5.182 50 30 biogenic IKEARO Cc1ccc[n+](C(C(=O)c2ccc(Br)s2)C(=S)Nc2ccccc2)c1 ZINC000009562741 524103251 /nfs/dbraw/zinc/10/32/51/524103251.db2.gz ZSKFMETZUDFANZ-UHFFFAOYSA-O 1 0 432.388 5.157 50 30 IKEARO CCCCN(CCCC)[P+](N)(N(CCCC)CCCC)N(CCCC)CCCC ZINC000005245605 556746898 /nfs/dbraw/zinc/74/68/98/556746898.db2.gz OEWJCFVODWPDAL-UHFFFAOYSA-N 1 0 431.714 7.329 50 30 IKEARO C/C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(-c2ccccc2)cc1 ZINC000019682486 556841878 /nfs/dbraw/zinc/84/18/78/556841878.db2.gz PNEMWLJFJBSCRB-AWSUPERCSA-N 1 0 443.594 6.465 50 30 IKEARO C/C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1cccc(Br)c1 ZINC000019808405 556918335 /nfs/dbraw/zinc/91/83/35/556918335.db2.gz QQARQCPVDSCHEQ-OVVQPSECSA-N 1 0 446.392 5.561 50 30 IKEARO CCCCCCC[C@](O)(c1ccc(OC)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000098048925 557047297 /nfs/dbraw/zinc/04/72/97/557047297.db2.gz BONCPNABCFPOTE-SVBPBHIXSA-N 1 0 425.613 5.359 50 30 IKEARO CCCCCCCCCC[C@@H](C(=O)OCCC)[N+](C)(C)Cc1ccc(Cl)c(Cl)c1 ZINC000097950629 557230330 /nfs/dbraw/zinc/23/03/30/557230330.db2.gz MAOHBPQBENRTJV-QHCPKHFHSA-N 1 0 445.495 7.422 50 30 IKEARO CCCCCCCCCCCC[NH2+][C@H]1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O ZINC000097952065 557230521 /nfs/dbraw/zinc/23/05/21/557230521.db2.gz ZKBHILFELSRYMU-QFIPXVFZSA-N 1 0 430.589 5.006 50 30 IKEARO CCCCCCCCCCCCCCCC[NH2+]C[C@H](C)Oc1ccccc1[C@H](C)CC ZINC000100023682 557237607 /nfs/dbraw/zinc/23/76/07/557237607.db2.gz XWWTVMGSPSROHZ-SXOMAYOGSA-N 1 0 431.749 9.038 50 30 IKEARO CCCCCCCCCC[C@@H](C(=O)OC(C)C)[N+](C)(C)Cc1ccc(Cl)c(Cl)c1 ZINC000100657919 557267524 /nfs/dbraw/zinc/26/75/24/557267524.db2.gz VFHFSRKPNDEJAW-QHCPKHFHSA-N 1 0 445.495 7.421 50 30 IKEARO CC(C)[C@@H]1CC(CC/[NH+]=C/c2ccc(N(C)C)cc2)(c2ccc(F)cc2)C[C@@H](C(C)C)O1 ZINC000524732368 557370212 /nfs/dbraw/zinc/37/02/12/557370212.db2.gz WDVYMEQCQYFSKG-BIJPFLEYSA-N 1 0 438.631 6.498 50 30 IKEARO CCCCCCCCC(=O)N1CCC([NH+]2CCC(C(=O)Nc3ccc(F)cc3)CC2)CC1 ZINC000102995920 557414866 /nfs/dbraw/zinc/41/48/66/557414866.db2.gz YWTMFXBDYNAXJW-UHFFFAOYSA-N 1 0 445.623 5.218 50 30 IKEARO COc1ccc(CN(CCC#N)CC[C@]2(c3ccccc3)C[C@H](C)[N@H+](C)C[C@H]2C)cc1OC ZINC000009070957 562966829 /nfs/dbraw/zinc/96/68/29/562966829.db2.gz RRSOUPVPFREUEZ-IWHLBADBSA-N 1 0 449.639 5.108 50 30 IKEARO COc1ccc(CN(CCC#N)CC[C@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1OC ZINC000009070952 562966846 /nfs/dbraw/zinc/96/68/46/562966846.db2.gz RRSOUPVPFREUEZ-MRJKTFCFSA-N 1 0 449.639 5.108 50 30 IKEARO Cc1ccc(C)c(NC(=S)C(C(=O)c2ccc(OC(F)F)cc2)[n+]2ccccc2)c1 ZINC000009403306 562970007 /nfs/dbraw/zinc/97/00/07/562970007.db2.gz XMZKHISMXJERTP-UHFFFAOYSA-O 1 0 427.496 5.243 50 30 IKEARO O=C(c1ccc(-c2ccccc2)cc1)C(C(=S)Nc1ccccc1F)[n+]1ccccc1 ZINC000009425362 562970505 /nfs/dbraw/zinc/97/05/05/562970505.db2.gz YUXSRNBQPXVBAN-UHFFFAOYSA-O 1 0 427.524 5.831 50 30 IKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccsc2)CC1 ZINC000014988905 568827630 /nfs/dbraw/zinc/82/76/30/568827630.db2.gz SAKPQJMFPITOTP-UHFFFAOYSA-N 1 0 445.057 5.851 50 30 IKEARO CC1([C@](O)(C#CC[N+]2(Cc3ccccc3Cl)CCCCC2)c2ccccc2)CCCC1 ZINC000001769796 568834170 /nfs/dbraw/zinc/83/41/70/568834170.db2.gz XTJXAOZIKNZHHU-NDEPHWFRSA-N 1 0 437.047 6.312 50 30 IKEARO CCCCCCCCCCCC[N+](C)(C)Cc1cc2c(cc1C)C(C)(C)CCC2(C)C ZINC000101020258 568843719 /nfs/dbraw/zinc/84/37/19/568843719.db2.gz CHOAPRPCLBAGHF-UHFFFAOYSA-N 1 0 428.769 8.841 50 30 IKEARO CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/c2ccc(Cl)cc2)[C@H]1N1CCCCC1 ZINC000015861690 568848500 /nfs/dbraw/zinc/84/85/00/568848500.db2.gz YZGHLHQOKHHFJC-AEWZQEMSSA-N 1 0 437.012 5.970 50 30 IKEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)CC1 ZINC000020137354 568855691 /nfs/dbraw/zinc/85/56/91/568855691.db2.gz CIMJNCGZYWLORS-OAQYLSRUSA-N 1 0 434.584 5.084 50 30 IKEARO CC[NH+](CC)[C@@H](C#Cc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000020052304 568855791 /nfs/dbraw/zinc/85/57/91/568855791.db2.gz YBCOVPXPVIFYJE-SANMLTNESA-N 1 0 432.589 5.230 50 30 IKEARO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@@H](C)CC ZINC000169678922 568990287 /nfs/dbraw/zinc/99/02/87/568990287.db2.gz VGRZRQZVQQUTOX-GMAHTHKFSA-N 1 0 433.596 5.807 50 30 IKEARO CCCCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCCCC)cc2)cc1 ZINC000095713255 569177901 /nfs/dbraw/zinc/17/79/01/569177901.db2.gz RFRFUCJJSRXPEE-DQSJHHFOSA-N 1 0 426.601 8.311 50 30 IKEARO CC(=O)C1=CC[C@H]2[C@@H]3CC[C@@H]4C=C(OC(=O)CC[NH+]5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000002130515 569184894 /nfs/dbraw/zinc/18/48/94/569184894.db2.gz LISUREDJGUCUNG-AFZVXAGDSA-N 1 0 439.640 5.677 50 30 biogenic IKEARO C(=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1cccc(Oc2ccccc2)c1 ZINC000239222140 569268608 /nfs/dbraw/zinc/26/86/08/569268608.db2.gz ULCLEKMRWRWIDI-UHFFFAOYSA-N 1 0 445.566 6.200 50 30 IKEARO COc1ccc([C@@H](CNc2oc(Cc3cccc4ccccc43)nc2C#N)[NH+](C)C)cc1 ZINC000027793550 569299385 /nfs/dbraw/zinc/29/93/85/569299385.db2.gz AUZFPBOLFIOQJP-XMMPIXPASA-N 1 0 426.520 5.014 50 30 IKEARO CCN(CC)c1ccc(/C=[NH+]/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019805798 569329825 /nfs/dbraw/zinc/32/98/25/569329825.db2.gz NFRJDAXAKZIQAJ-BYNJWEBRSA-N 1 0 426.608 5.274 50 30 in-vitro IKEARO C[N@@H+]1CCc2nc(SCc3ccc(C(C)(C)C)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000019855874 569330388 /nfs/dbraw/zinc/33/03/88/569330388.db2.gz RZHGTLXCJADWAF-UHFFFAOYSA-N 1 0 433.646 6.259 50 30 IKEARO CCCC[NH+](CC#CC[C@](O)(c1ccccc1)c1ccc(-c2ccccc2)cc1)CCCC ZINC000096194508 569386366 /nfs/dbraw/zinc/38/63/66/569386366.db2.gz NEDPZSJQOWFLKW-HKBQPEDESA-N 1 0 439.643 6.885 50 30 IKEARO COc1ccc([C@@H](CNc2oc(-c3cccc4ccccc43)nc2C#N)[NH+]2CCCC2)cc1 ZINC000027991986 569405431 /nfs/dbraw/zinc/40/54/31/569405431.db2.gz FFPMYJGPRCROPJ-RUZDIDTESA-N 1 0 438.531 5.624 50 30 IKEARO COc1ccc([C@H](CNc2oc(-c3cccc4ccccc43)nc2C#N)[NH+](C)C)cc1OC ZINC000027991323 569405436 /nfs/dbraw/zinc/40/54/36/569405436.db2.gz CWQXINFHQGWSLK-QFIPXVFZSA-N 1 0 442.519 5.098 50 30 IKEARO COc1ccc([C@H](CNc2oc(-c3cccc4ccccc43)nc2C#N)[NH+]2CCCC2)cc1 ZINC000027991992 569405491 /nfs/dbraw/zinc/40/54/91/569405491.db2.gz FFPMYJGPRCROPJ-VWLOTQADSA-N 1 0 438.531 5.624 50 30 IKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N@@H+]1CCCC[C@@H]1C ZINC000004028961 569458272 /nfs/dbraw/zinc/45/82/72/569458272.db2.gz KXDYHZVEOJTNPL-HFDPPSNWSA-N 1 0 441.656 6.539 50 30 biogenic IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+][C@@H]4CCCc5c6cc(C)ccc6[nH]c54)[C@H]3C[C@@H]12 ZINC000008918158 569486208 /nfs/dbraw/zinc/48/62/08/569486208.db2.gz LJQXLSPSQISBRZ-FAAWOLMISA-N 1 0 432.608 5.758 50 30 biogenic IKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH+]1CCCCC1 ZINC000009301798 569520775 /nfs/dbraw/zinc/52/07/75/569520775.db2.gz FSLAVQGJZYEXIY-SVPNHEPISA-N 1 0 427.629 6.150 50 30 IKEARO COc1ccc([C@H]2c3sc4c(c3CC[N@H+]2Cc2cccc(C#N)c2)CCCC4)cc1OC ZINC000009527721 569544651 /nfs/dbraw/zinc/54/46/51/569544651.db2.gz MEVYVKHPAZZMDA-SANMLTNESA-N 1 0 444.600 5.663 50 30 IKEARO CC1(C)Cc2c(C#N)c(NC(=O)c3sc4ccccc4c3Cl)sc2C(C)(C)[NH2+]1 ZINC000009639934 569555242 /nfs/dbraw/zinc/55/52/42/569555242.db2.gz GHZXOCIIGGLLQE-UHFFFAOYSA-N 1 0 429.998 5.900 50 30 IKEARO N#Cc1c2c(c(NCc3ccccc3)nc1N1CCCCC1)C[N@H+](C1CCCCC1)CC2 ZINC000006193078 132276668 /nfs/dbraw/zinc/27/66/68/132276668.db2.gz FHJSQZBZVKLMNE-UHFFFAOYSA-N 1 0 429.612 5.246 50 30 IKEARO C/C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(Br)cc1 ZINC000019808008 518449643 /nfs/dbraw/zinc/44/96/43/518449643.db2.gz XMTGIQFVSKNBND-IMRQLAEWSA-N 1 0 446.392 5.561 50 30 IKEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(Oc3cc(OC)ccc3C(=O)N3CCCC3)CC2)CC1 ZINC000012586774 518643342 /nfs/dbraw/zinc/64/33/42/518643342.db2.gz CIXVZYOFCZIULW-JOCHJYFZSA-N 1 0 438.612 5.077 50 30 IKEARO C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+]Cc1ccccc1 ZINC000012660257 518663428 /nfs/dbraw/zinc/66/34/28/518663428.db2.gz ZISVYIIZULIHFK-MXECZNPBSA-N 1 0 449.635 6.454 50 30 biogenic IKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307702 518712114 /nfs/dbraw/zinc/71/21/14/518712114.db2.gz VHSWOMYBSSYUFI-JOCHJYFZSA-N 1 0 437.559 5.558 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305549 518712976 /nfs/dbraw/zinc/71/29/76/518712976.db2.gz HMZISNBDPKLXJD-JOCHJYFZSA-N 1 0 449.595 5.427 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036346063 518713382 /nfs/dbraw/zinc/71/33/82/518713382.db2.gz DCPDGJKMCHTHMM-JOCHJYFZSA-N 1 0 437.559 5.651 50 30 IKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C ZINC000036306398 518714909 /nfs/dbraw/zinc/71/49/09/518714909.db2.gz SJNVBXUYOABITK-HSZRJFAPSA-N 1 0 433.596 5.725 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1 ZINC000036308667 518715999 /nfs/dbraw/zinc/71/59/99/518715999.db2.gz PIVZHRCNHGKWGU-XMMPIXPASA-N 1 0 431.580 5.512 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)CC1CC1 ZINC000036307323 518716317 /nfs/dbraw/zinc/71/63/17/518716317.db2.gz UNPKEQHJLQCOMQ-HSZRJFAPSA-N 1 0 449.570 5.558 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C1CC1 ZINC000036304811 518716677 /nfs/dbraw/zinc/71/66/77/518716677.db2.gz TYSALGARHASBIA-XMMPIXPASA-N 1 0 431.580 5.573 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036346093 518719145 /nfs/dbraw/zinc/71/91/45/518719145.db2.gz TXDUALMVRYRHGF-HSZRJFAPSA-N 1 0 449.570 5.651 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036345924 518722622 /nfs/dbraw/zinc/72/26/22/518722622.db2.gz LLJZTZSZBABHFL-DEOSSOPVSA-N 1 0 433.596 5.821 50 30 IKEARO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C ZINC000036346780 518722633 /nfs/dbraw/zinc/72/26/33/518722633.db2.gz RZITUVPRJDDNCW-DEOSSOPVSA-N 1 0 447.623 5.973 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346383 518723806 /nfs/dbraw/zinc/72/38/06/518723806.db2.gz BULAUXGPKRBROA-QHCPKHFHSA-N 1 0 437.559 5.651 50 30 IKEARO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C(C)C ZINC000036306400 518723900 /nfs/dbraw/zinc/72/39/00/518723900.db2.gz SJNVBXUYOABITK-QHCPKHFHSA-N 1 0 433.596 5.725 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036346354 518725031 /nfs/dbraw/zinc/72/50/31/518725031.db2.gz XVAXQTMPAAQWTM-QHCPKHFHSA-N 1 0 435.543 5.404 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(C)C ZINC000036302023 518725116 /nfs/dbraw/zinc/72/51/16/518725116.db2.gz CXLRXWXUOYAIBV-QHCPKHFHSA-N 1 0 449.595 5.519 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036346094 518725489 /nfs/dbraw/zinc/72/54/89/518725489.db2.gz TXDUALMVRYRHGF-QHCPKHFHSA-N 1 0 449.570 5.651 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036342121 518726192 /nfs/dbraw/zinc/72/61/92/518726192.db2.gz CSEMQFDYTRFVLU-DEOSSOPVSA-N 1 0 449.570 5.651 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C1CC1 ZINC000036306444 518726553 /nfs/dbraw/zinc/72/65/53/518726553.db2.gz AGPUBHZNHGVJCU-QHCPKHFHSA-N 1 0 431.580 5.479 50 30 IKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@H](C)CC ZINC000036316222 518985821 /nfs/dbraw/zinc/98/58/21/518985821.db2.gz VIJBPICREKKJDO-GGAORHGYSA-N 1 0 449.595 5.043 50 30 IKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C(C)C ZINC000036304770 518987391 /nfs/dbraw/zinc/98/73/91/518987391.db2.gz APAFCTNXBLZGJM-DEOSSOPVSA-N 1 0 449.595 5.055 50 30 IKEARO C=CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C(C)C ZINC000036316271 518994313 /nfs/dbraw/zinc/99/43/13/518994313.db2.gz GXQOPMXYECINIJ-HSZRJFAPSA-N 1 0 449.595 5.001 50 30 IKEARO CC(C)(C)c1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)[NH+]2CCCCC2)cc1 ZINC000035672485 519050161 /nfs/dbraw/zinc/05/01/61/519050161.db2.gz KJYSNBRBXWHGOF-QHCPKHFHSA-N 1 0 429.568 5.545 50 30 IKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cccnc2)CC1 ZINC000015000475 519243524 /nfs/dbraw/zinc/24/35/24/519243524.db2.gz JDVAIWOFEPGIBY-UHFFFAOYSA-N 1 0 440.016 5.184 50 30 IKEARO C=C[C@@](C)(O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036346831 519298191 /nfs/dbraw/zinc/29/81/91/519298191.db2.gz IYZFTIUBGSOPEM-MUUNZHRXSA-N 1 0 445.607 5.684 50 30 IKEARO C=C[C@@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1 ZINC000036308820 519298219 /nfs/dbraw/zinc/29/82/19/519298219.db2.gz ODKIGSVAUXXIJA-AREMUKBSSA-N 1 0 435.543 5.168 50 30 IKEARO CC(C)[C@@H](C)[N@H+](Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C#N)cc1 ZINC000035844679 519791266 /nfs/dbraw/zinc/79/12/66/519791266.db2.gz SNMPSQJFZMZZTG-HXUWFJFHSA-N 1 0 439.525 6.474 50 30 IKEARO CCCCCCCCC[N+]1(CCNC(=O)COc2ccc(Cl)cc2Cl)CCCC1 ZINC000068576513 520031162 /nfs/dbraw/zinc/03/11/62/520031162.db2.gz MHPAAFIMBXBATC-UHFFFAOYSA-O 1 0 444.467 5.850 50 30 IKEARO CCN(CC)[P+](CNC(=O)C12CC3CC(CC(C3)C1)C2)(N(CC)CC)N(CC)CC ZINC000004953051 520876248 /nfs/dbraw/zinc/87/62/48/520876248.db2.gz JLENVYLJKINPMT-UHFFFAOYSA-O 1 0 439.649 5.065 50 30 IKEARO COc1ccc(-c2c[n+](CC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c3n2CCCCC3)cc1 ZINC000035877949 523082658 /nfs/dbraw/zinc/08/26/58/523082658.db2.gz QPNKEIUKHMGPED-JHMXWDHMSA-N 1 0 439.620 5.182 50 30 biogenic IKEARO Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2/C(NC(C)C)=[NH+]\C(C)C)c(C)c1 ZINC000008397506 524212076 /nfs/dbraw/zinc/21/20/76/524212076.db2.gz TUZNUAVZVKRQRI-UHFFFAOYSA-N 1 0 440.675 8.024 50 30 IKEARO Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2[NH2+]Cc1ccc(C#CC(C)(C)O)cc1 ZINC000012205344 525033887 /nfs/dbraw/zinc/03/38/87/525033887.db2.gz RVSHLBILZCVJDH-DEOSSOPVSA-N 1 0 427.592 5.106 50 30 IKEARO COc1ccc2cc(C(=O)[C@@H]3CCC[N@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)ccc2c1 ZINC000012714404 525622640 /nfs/dbraw/zinc/62/26/40/525622640.db2.gz YUHBXQQFTUPKPJ-AREMUKBSSA-N 1 0 441.571 5.066 50 30 IKEARO Cc1ccc(C(=O)C(C(=S)Nc2ccc(OC(F)F)cc2)[n+]2ccccc2)cc1C ZINC000009367967 526012573 /nfs/dbraw/zinc/01/25/73/526012573.db2.gz AHZSMFWFBPMZLX-UHFFFAOYSA-O 1 0 427.496 5.243 50 30 IKEARO C[C@@H](/[NH+]=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1)c1ccccc1 ZINC000013510789 526235827 /nfs/dbraw/zinc/23/58/27/526235827.db2.gz NHIVKJVPLGQPJF-FWAMIEIGSA-N 1 0 429.567 7.222 50 30 IKEARO N#Cc1ccc(CSc2ccccc2C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000012790065 526631851 /nfs/dbraw/zinc/63/18/51/526631851.db2.gz YFEQRFUYSRNXTD-UHFFFAOYSA-N 1 0 441.600 5.376 50 30 IKEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)Nc1cccc2ccccc21 ZINC000017207195 527193816 /nfs/dbraw/zinc/19/38/16/527193816.db2.gz YCJWVNTWOPIASQ-UHFFFAOYSA-O 1 0 437.350 5.488 50 30 IKEARO O=C(c1cc(Cl)ccc1Cl)C(C(=S)Nc1ccc(Cl)cc1)[n+]1ccccc1 ZINC000009403317 527590206 /nfs/dbraw/zinc/59/02/06/527590206.db2.gz HCBHORLPSZDZIP-UHFFFAOYSA-O 1 0 436.771 5.985 50 30 IKEARO Cc1c(Cl)cccc1NC(=S)C(C(=O)c1ccc(C(C)(C)C)cc1)[n+]1ccccc1 ZINC000009403333 555583781 /nfs/dbraw/zinc/58/37/81/555583781.db2.gz DCGPUQQVARKTJS-UHFFFAOYSA-O 1 0 438.016 6.284 50 30 IKEARO C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1ccccc1)[N@@H+](Cc1cccc(C)c1)CC2 ZINC000034671847 555793429 /nfs/dbraw/zinc/79/34/29/555793429.db2.gz KDWPIOPOLORVBC-DWACAAAGSA-N 1 0 440.587 5.212 50 30 IKEARO CC(C)C[NH+](CC(C)C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21 ZINC000004116449 555964080 /nfs/dbraw/zinc/96/40/80/555964080.db2.gz HJTYKSOEELGIMP-LECGRMGRSA-N 1 0 432.608 5.512 50 30 IKEARO CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1 ZINC000005018446 556028677 /nfs/dbraw/zinc/02/86/77/556028677.db2.gz ZMOJTPABCOWEOS-UHFFFAOYSA-N 1 0 431.709 8.675 50 30 IKEARO [NH2+]=C(C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NOC(=O)C=Cc1ccccc1 ZINC000008616494 556192577 /nfs/dbraw/zinc/19/25/77/556192577.db2.gz GIGPKEDHIRTCTB-CDJQDVQCSA-N 1 0 428.332 5.266 50 30 IKEARO N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1ccccc1)[NH+]1CCCCC1 ZINC000032624555 556411471 /nfs/dbraw/zinc/41/14/71/556411471.db2.gz GXFMLLNYWNJWAA-JOCHJYFZSA-N 1 0 436.943 5.418 50 30 IKEARO COc1ccc(CN(CCC#N)CC[C@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1OC ZINC000013510508 556510311 /nfs/dbraw/zinc/51/03/11/556510311.db2.gz RRSOUPVPFREUEZ-JWZKTCGFSA-N 1 0 449.639 5.108 50 30 IKEARO CCCCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCCCC)cc2)cc1 ZINC000100501900 556526382 /nfs/dbraw/zinc/52/63/82/556526382.db2.gz JUKZRBBGFZSYTD-UHFFFAOYSA-N 1 0 427.609 7.823 50 30 IKEARO COc1ccc(C(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCCCC3)cc1 ZINC000017137858 556669440 /nfs/dbraw/zinc/66/94/40/556669440.db2.gz RJQZSJMPPACSNI-UHFFFAOYSA-N 1 0 430.355 5.367 50 30 IKEARO CCCCc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 ZINC000017207494 556673172 /nfs/dbraw/zinc/67/31/72/556673172.db2.gz PBYWDJLGRIYTCW-UHFFFAOYSA-O 1 0 443.398 5.677 50 30 IKEARO CC(C)C[NH+](CC(C)C)C[C@@H](O)Cn1cc(/C=C\C(=O)c2ccccc2)c2ccccc21 ZINC000033248414 556889755 /nfs/dbraw/zinc/88/97/55/556889755.db2.gz HJTYKSOEELGIMP-IHXXNJTDSA-N 1 0 432.608 5.512 50 30 IKEARO C(=N/N1CC[NH+](Cc2cccc3ccccc32)CC1)\c1ccc(OCc2ccccc2)cc1 ZINC000019773288 556913416 /nfs/dbraw/zinc/91/34/16/556913416.db2.gz FLBIGQDCIHPLRM-MWAVMZGNSA-N 1 0 435.571 5.571 50 30 IKEARO Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019867284 556934612 /nfs/dbraw/zinc/93/46/12/556934612.db2.gz ILHIFKKJWXBAAR-TWKHWXDSSA-N 1 0 447.586 5.211 50 30 IKEARO C[C@H]([NH2+]C1(CNCc2cn(CCC#N)nc2-c2ccccc2)CCCC1)c1ccccc1 ZINC000097002549 556978638 /nfs/dbraw/zinc/97/86/38/556978638.db2.gz STFIJOPRPAEUEU-QFIPXVFZSA-N 1 0 427.596 5.217 50 30 IKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020189698 556996049 /nfs/dbraw/zinc/99/60/49/556996049.db2.gz TVDAOTFJPDGLEZ-DEOSSOPVSA-N 1 0 434.580 5.120 50 30 IKEARO O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)N1c2ccccc2Sc2ccccc21 ZINC000017208429 557038803 /nfs/dbraw/zinc/03/88/03/557038803.db2.gz ZUCBVMVTKQNQMM-UHFFFAOYSA-N 1 0 442.539 5.357 50 30 IKEARO CCOC(=O)c1c(NC(=[NH+]c2ccc(OCC)cc2)c2ccccc2)sc2c1CCCC2 ZINC000017481323 557090877 /nfs/dbraw/zinc/09/08/77/557090877.db2.gz DGRHWTMGGBLHKU-UHFFFAOYSA-N 1 0 448.588 6.393 50 30 IKEARO CCCCCCCCCC[C@H](C(=O)OCC)[N+](C)(C)Cc1ccc(Cl)c(Cl)c1 ZINC000097950617 557230368 /nfs/dbraw/zinc/23/03/68/557230368.db2.gz OZXFUFUXAWDUQK-JOCHJYFZSA-N 1 0 431.468 7.032 50 30 IKEARO CCCCCCCCCCCCCCCC[NH2+]Cc1ccc(OCCCCCC)cc1 ZINC000100023499 557237591 /nfs/dbraw/zinc/23/75/91/557237591.db2.gz HVEWAUOCLGUZSK-UHFFFAOYSA-N 1 0 431.749 9.217 50 30 IKEARO CCCCCCCCCCCCCCCC[NH2+]C[C@@H](C)Oc1ccccc1[C@H](C)CC ZINC000100023679 557237624 /nfs/dbraw/zinc/23/76/24/557237624.db2.gz XWWTVMGSPSROHZ-KAYWLYCHSA-N 1 0 431.749 9.038 50 30 IKEARO N#Cc1c2c(sc1NC(=O)CC[N@@H+]1CCC[C@@H]1c1nc3ccccc3s1)CCCC2 ZINC000023936706 557387684 /nfs/dbraw/zinc/38/76/84/557387684.db2.gz BZDWQMCXJSGQTG-GOSISDBHSA-N 1 0 436.606 5.274 50 30 IKEARO COc1ccc(/N=C2\[C@H]([NH+]3CCCCC3)C3(CCCCC3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000033435839 557398271 /nfs/dbraw/zinc/39/82/71/557398271.db2.gz XDCJEFXHDHXMHZ-XLPMDEKGSA-N 1 0 445.607 5.885 50 30 IKEARO Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H]([NH+]3CCCC3)/C2=N\c2c(C)cc(C)cc2C)cc1 ZINC000033435818 557398329 /nfs/dbraw/zinc/39/83/29/557398329.db2.gz MHQBTGSCKXEFFD-MMZFVREHSA-N 1 0 443.635 6.412 50 30 IKEARO COc1ccc(/N=C2\[C@@H]([NH+]3CCCC3)C3(CCCCC3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000033435816 557398372 /nfs/dbraw/zinc/39/83/72/557398372.db2.gz YCXREHIUXQNIAX-CZSVHLHGSA-N 1 0 431.580 5.495 50 30 IKEARO C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@H](C)CC ZINC000105002348 557470357 /nfs/dbraw/zinc/47/03/57/557470357.db2.gz VFRIOPBPRQZDCK-ZJSXRUAMSA-N 1 0 449.595 5.137 50 30 IKEARO N#Cc1ccccc1-c1ccc(C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 ZINC000014855865 557492899 /nfs/dbraw/zinc/49/28/99/557492899.db2.gz YKFHAJCHJAZYRV-UHFFFAOYSA-N 1 0 436.481 5.351 50 30 IKEARO O=C(Cn1cc[n+](CC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1Cl ZINC000001884810 562925244 /nfs/dbraw/zinc/92/52/44/562925244.db2.gz GYEDUMKBIZKJIR-UHFFFAOYSA-N 1 0 443.137 5.155 50 30 IKEARO Cc1cccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CC[NH+](C3CCCCC3)CC2)c1 ZINC000015729053 568813333 /nfs/dbraw/zinc/81/33/33/568813333.db2.gz BMXLRJHAFIGISB-UHFFFAOYSA-N 1 0 432.612 5.170 50 30 IKEARO Cc1cc(C)c(/N=C2\[C@H]([NH+]3CCCCC3)C3(CCCCC3)C(=O)N2c2ccccc2)c(C)c1 ZINC000015729255 568813489 /nfs/dbraw/zinc/81/34/89/568813489.db2.gz BYFFSGOEORCNAM-MMZFVREHSA-N 1 0 443.635 6.494 50 30 IKEARO CC1([C@@](O)(C#CC[N+]2(Cc3ccccc3Cl)CCCCC2)c2ccccc2)CCCC1 ZINC000001769794 568834055 /nfs/dbraw/zinc/83/40/55/568834055.db2.gz XTJXAOZIKNZHHU-MUUNZHRXSA-N 1 0 437.047 6.312 50 30 IKEARO CCCCCCCCCCCCOC(=O)C[n+]1cccc(C(=O)Nc2ccccc2)c1 ZINC000100857799 568843575 /nfs/dbraw/zinc/84/35/75/568843575.db2.gz KLLNNGDQXABIGP-UHFFFAOYSA-O 1 0 425.593 5.691 50 30 IKEARO CC1(C)C(=S)N(c2ccccc2Cl)/C(=N/C2CCCCC2)[C@@H]1N1CCSCC1 ZINC000015861713 568848425 /nfs/dbraw/zinc/84/84/25/568848425.db2.gz KIBGZXXEKNJNQP-YVTHNELYSA-N 1 0 436.090 5.662 50 30 IKEARO Cc1ccc(NC(=S)C(C(=O)c2ccccc2Cl)[n+]2ccc(N(C)C)cc2)cc1C ZINC000009403087 568882683 /nfs/dbraw/zinc/88/26/83/568882683.db2.gz JOTMTSKVNVNWAH-UHFFFAOYSA-O 1 0 439.004 5.361 50 30 IKEARO CCCCCCCCC[C@]1(O)[C@H](C)[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1CCC ZINC000227287744 568885784 /nfs/dbraw/zinc/88/57/84/568885784.db2.gz MEFGTSQMHVIFOC-AZTRSOTFSA-N 1 0 435.696 7.996 50 30 IKEARO C=C1C(c2ccccc2)=[N+](C2CCCCC2)C[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000001829354 568915820 /nfs/dbraw/zinc/91/58/20/568915820.db2.gz LQMAJFRCHHJTEF-FQLXRVMXSA-N 1 0 434.603 6.674 50 30 IKEARO C=CCOC[C@H](O)C[N@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)[C@@H](C)C(C)C ZINC000169677855 568990214 /nfs/dbraw/zinc/99/02/14/568990214.db2.gz NFTQYVKTVWIWRA-BKMJKUGQSA-N 1 0 426.645 5.244 50 30 IKEARO COc1ccc(C=Nc2nc3ccccc3n2CC[NH+]2CCCCC2)c2c(OC)cccc12 ZINC000252617027 569197654 /nfs/dbraw/zinc/19/76/54/569197654.db2.gz KKRFLVNIPPJGCP-UHFFFAOYSA-N 1 0 442.563 5.443 50 30 IKEARO C[N@@H+]1[C@H](c2ccccc2)C[C@H](/N=C\c2ccccc2)[C@H](c2ccccc2)[C@H]1c1ccccc1 ZINC000245328607 569269918 /nfs/dbraw/zinc/26/99/18/569269918.db2.gz VOXJOUOUCQMCPD-BFAIWIFXSA-N 1 0 430.595 7.076 50 30 IKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[N@@H+]1CCCC[C@H]1C ZINC000253487483 569282922 /nfs/dbraw/zinc/28/29/22/569282922.db2.gz KXDYHZVEOJTNPL-ARUYSXKESA-N 1 0 441.656 6.539 50 30 IKEARO Cc1c(C#N)c2nc3ccccc3n2c(NCCC[NH+](C)C)c1Cc1ccc(Cl)cc1 ZINC000009235380 569294680 /nfs/dbraw/zinc/29/46/80/569294680.db2.gz FMYURCXOLGGIQA-UHFFFAOYSA-N 1 0 431.971 5.275 50 30 IKEARO C[N@@H+]1C[C@H](OC(=O)C=C2CCC(C)(C)CC2)C[C@H]1CNC(=O)C=C1CCC(C)(C)CC1 ZINC000328600538 569318097 /nfs/dbraw/zinc/31/80/97/569318097.db2.gz YLGNBQXAWREKFF-FCHUYYIVSA-N 1 0 430.633 5.612 50 30 IKEARO C[N@@H+]1CCc2nc(SCc3c(Cl)cccc3Cl)c(C#N)c(-c3cccs3)c2C1 ZINC000020057823 569332904 /nfs/dbraw/zinc/33/29/04/569332904.db2.gz ZONWQYUZLBXZRG-UHFFFAOYSA-N 1 0 446.428 6.269 50 30 IKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020191080 569355650 /nfs/dbraw/zinc/35/56/50/569355650.db2.gz MJVQYZUGNJJEBL-XMMPIXPASA-N 1 0 448.607 5.294 50 30 IKEARO Cc1cccc(C)c1NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[N@H+](C)CC2 ZINC000020230577 569357053 /nfs/dbraw/zinc/35/70/53/569357053.db2.gz IJDSMWBDXLVXTQ-UHFFFAOYSA-N 1 0 448.617 5.017 50 30 IKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000020265511 569358619 /nfs/dbraw/zinc/35/86/19/569358619.db2.gz SZBKTYJOIYIFHI-DEOSSOPVSA-N 1 0 448.607 5.213 50 30 IKEARO Cc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)C[NH+](CC(C)C)CC(C)C)c3ccccc23)cc1 ZINC000020439307 569365646 /nfs/dbraw/zinc/36/56/46/569365646.db2.gz KENONSNWMMABQW-BOMYWPOKSA-N 1 0 446.635 5.821 50 30 IKEARO CC(C)C[NH+](CC(C)C)C[C@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21 ZINC000020439396 569365758 /nfs/dbraw/zinc/36/57/58/569365758.db2.gz QTMRIMFELBWHMJ-LEQVUBRHSA-N 1 0 438.637 5.574 50 30 IKEARO CCCC[NH+](CCCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21 ZINC000020439295 569365762 /nfs/dbraw/zinc/36/57/62/569365762.db2.gz HUVFCCVAOSDMDI-ZMNABIIRSA-N 1 0 446.635 6.109 50 30 IKEARO CC(=O)C1=CC[C@@H]2[C@H]3CC[C@@H]4C=C(OC(=O)CC[NH+]5CCCC5)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000254521686 569400572 /nfs/dbraw/zinc/40/05/72/569400572.db2.gz LISUREDJGUCUNG-DIYDIWTJSA-N 1 0 439.640 5.677 50 30 IKEARO CCCC[NH+](CCCC)C[C@H](O)Cn1cc(/C=C\C(=O)c2cccs2)c2ccccc21 ZINC000096498770 569400918 /nfs/dbraw/zinc/40/09/18/569400918.db2.gz DPWWHDCODBZROS-MBWOQUJGSA-N 1 0 438.637 5.862 50 30 IKEARO C[C@H](c1ccc(Cl)c(Cl)c1)[N+](=O)C(Cn1cccn1)c1ccc(Cl)cc1Cl ZINC000096592371 569401845 /nfs/dbraw/zinc/40/18/45/569401845.db2.gz ZEOVBZAZKCCYSD-OUMXLHMDSA-N 1 0 443.161 6.258 50 30 IKEARO N#Cc1ccc(-c2ccc(OC[C@H](O)C[NH+](Cc3ccccc3)Cc3ccccc3)cc2)cc1 ZINC000002947271 569426665 /nfs/dbraw/zinc/42/66/65/569426665.db2.gz JBUASTNFAZMYPG-GDLZYMKVSA-N 1 0 448.566 5.667 50 30 IKEARO CC(C)(C)c1ccc(C(=O)C[n+]2c3cc(C(F)(F)F)ccc3n3c2CCCCC3)cc1 ZINC000003262856 569443324 /nfs/dbraw/zinc/44/33/24/569443324.db2.gz ACDRFPGHNWRAQM-UHFFFAOYSA-N 1 0 429.506 5.854 50 30 IKEARO C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc21 ZINC000058502071 569455617 /nfs/dbraw/zinc/45/56/17/569455617.db2.gz VMOSPCSOWBEFCJ-HTASAFEOSA-N 1 0 428.532 5.038 50 30 IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12 ZINC000004085629 569458802 /nfs/dbraw/zinc/45/88/02/569458802.db2.gz IUHODRMRSHJGHQ-HROMDODWSA-N 1 0 426.000 5.743 50 30 biogenic IKEARO COc1ccccc1[C@H](CNc1oc(Cc2cccc3ccccc32)nc1C#N)[NH+](C)C ZINC000008915849 569485616 /nfs/dbraw/zinc/48/56/16/569485616.db2.gz WWBOCEUHUVGZLM-QHCPKHFHSA-N 1 0 426.520 5.014 50 30 IKEARO N#Cc1ccc(C[NH+]2CCC([C@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)c(F)c1 ZINC000069877891 569522592 /nfs/dbraw/zinc/52/25/92/569522592.db2.gz NELWIZZHDWDQFN-RUZDIDTESA-N 1 0 434.559 5.386 50 30 IKEARO CC[NH+]1CCN(c2ccc(/N=C/c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1 ZINC000009934840 569573761 /nfs/dbraw/zinc/57/37/61/569573761.db2.gz GVUXKOSRDOJIEC-KOEQRZSOSA-N 1 0 438.369 5.602 50 30 IKEARO Brc1ccccc1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000012467509 518224496 /nfs/dbraw/zinc/22/44/96/518224496.db2.gz OODAPYZVOYIJIK-YZSQISJMSA-N 1 0 432.365 5.171 50 30 IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+](Cc4ccccc4)Cc4ccccc4)[C@H]3C[C@@H]12 ZINC000012652861 518660381 /nfs/dbraw/zinc/66/03/81/518660381.db2.gz HSBSDJNJPQPKOI-YDDKNALCSA-N 1 0 429.604 6.003 50 30 biogenic IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CC[C@H](c4ccco4)c4ccc(C)cc4)[C@H]3C[C@@H]12 ZINC000012864022 518660552 /nfs/dbraw/zinc/66/05/52/518660552.db2.gz NWVOLYRDQMXQQP-IZWMIMBNSA-N 1 0 447.619 6.014 50 30 biogenic IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cc(Cl)ccc5C)CC4)[C@H]3C[C@@H]12 ZINC000061997582 518661288 /nfs/dbraw/zinc/66/12/88/518661288.db2.gz YQZIRLKEPCVJRH-GUDBEXGGSA-N 1 0 443.031 5.085 50 30 biogenic IKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036304551 518712308 /nfs/dbraw/zinc/71/23/08/518712308.db2.gz NEVFBBFLVGRZEP-HSZRJFAPSA-N 1 0 449.595 5.521 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036304493 518715108 /nfs/dbraw/zinc/71/51/08/518715108.db2.gz RTNKCNRXZROLDB-HSZRJFAPSA-N 1 0 447.579 5.273 50 30 IKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C ZINC000036307579 518716815 /nfs/dbraw/zinc/71/68/15/518716815.db2.gz FQCXGBLXKWODMX-JOCHJYFZSA-N 1 0 437.559 5.556 50 30 IKEARO C=CCC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@@H](C)CC ZINC000036316219 518716896 /nfs/dbraw/zinc/71/68/96/518716896.db2.gz VGRZRQZVQQUTOX-JTHBVZDNSA-N 1 0 433.596 5.807 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C1CC1 ZINC000036307625 518722647 /nfs/dbraw/zinc/72/26/47/518722647.db2.gz LYRIZRDVHLADLC-QFIPXVFZSA-N 1 0 435.543 5.310 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)CC1CC1 ZINC000036306584 518725216 /nfs/dbraw/zinc/72/52/16/518725216.db2.gz GUZUNLQRNNRHDO-DEOSSOPVSA-N 1 0 445.607 5.727 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C1CC1 ZINC000036304814 518725363 /nfs/dbraw/zinc/72/53/63/518725363.db2.gz TYSALGARHASBIA-DEOSSOPVSA-N 1 0 431.580 5.573 50 30 IKEARO C=CCC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC1CC1 ZINC000036304916 518725644 /nfs/dbraw/zinc/72/56/44/518725644.db2.gz QAWSYARYCAZGPD-VWLOTQADSA-N 1 0 445.607 5.821 50 30 IKEARO C=CCC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346300 518726075 /nfs/dbraw/zinc/72/60/75/518726075.db2.gz WAOLBZJAIINSAT-QHCPKHFHSA-N 1 0 437.559 5.650 50 30 IKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)[C@@H](C)CC ZINC000036316223 518985597 /nfs/dbraw/zinc/98/55/97/518985597.db2.gz VIJBPICREKKJDO-GMAHTHKFSA-N 1 0 449.595 5.043 50 30 IKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@@H](C)CC ZINC000036308415 518988067 /nfs/dbraw/zinc/98/80/67/518988067.db2.gz VFRIOPBPRQZDCK-URXFXBBRSA-N 1 0 449.595 5.137 50 30 IKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)[C@H](C)CC ZINC000036308411 518989862 /nfs/dbraw/zinc/98/98/62/518989862.db2.gz VFRIOPBPRQZDCK-QPPBQGQZSA-N 1 0 449.595 5.137 50 30 IKEARO C=C[C@@](C)(O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036308767 519298460 /nfs/dbraw/zinc/29/84/60/519298460.db2.gz WSHKUHMMUVGEAG-RUZDIDTESA-N 1 0 439.987 5.775 50 30 IKEARO C=C[C@@](C)(O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC(C)C ZINC000036342158 519299457 /nfs/dbraw/zinc/29/94/57/519299457.db2.gz JNFYSPMKDPEOPA-HHHXNRCGSA-N 1 0 449.595 5.377 50 30 IKEARO C=C[C@](C)(O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036346832 519304898 /nfs/dbraw/zinc/30/48/98/519304898.db2.gz IYZFTIUBGSOPEM-NDEPHWFRSA-N 1 0 445.607 5.684 50 30 IKEARO CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC ZINC000043352128 520004021 /nfs/dbraw/zinc/00/40/21/520004021.db2.gz OKBQUWUVZGPEQZ-UHFFFAOYSA-N 1 0 427.762 10.886 50 30 IKEARO CCCCCCCCCCCCCC[C@H](C(=O)OCC)[N+](C)(C)Cc1ccc(OC)cc1 ZINC000100690073 520007111 /nfs/dbraw/zinc/00/71/11/520007111.db2.gz CMQYMTVKUZMZFE-HHHXNRCGSA-N 1 0 448.712 7.295 50 30 IKEARO CCCCCCCCC[N+]1(CCNC(=O)c2nc(Cl)ccc2Cl)CCCCC1 ZINC000068576524 520031982 /nfs/dbraw/zinc/03/19/82/520031982.db2.gz AGIASLZFFNJTSY-UHFFFAOYSA-O 1 0 429.456 5.870 50 30 IKEARO CCCCCCCCC[C@]1(O)[C@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1CCC ZINC000101029640 520032136 /nfs/dbraw/zinc/03/21/36/520032136.db2.gz MEFGTSQMHVIFOC-DSNAQWLUSA-N 1 0 435.696 7.996 50 30 IKEARO CCCCCCC[C@@](O)(c1ccc(OCC)cc1)[C@@H](C[NH+]1CCCCC1)c1ccccc1 ZINC000053246898 520066443 /nfs/dbraw/zinc/06/64/43/520066443.db2.gz UDPZQYXIOHNEEG-URLMMPGGSA-N 1 0 437.668 6.903 50 30 IKEARO CCC(C)(CC)[C@](O)(C#CC[N+]1(Cc2ccccc2Cl)CCCCC1)c1ccccc1 ZINC000067319123 521382262 /nfs/dbraw/zinc/38/22/62/521382262.db2.gz VVUACTKHUSEANS-NDEPHWFRSA-N 1 0 439.063 6.558 50 30 IKEARO COc1ccc(-c2c[n+](CC(=O)O[C@H]3C[C@H](C)CC[C@@H]3C(C)C)c3n2CCCCC3)cc1 ZINC000012656559 523080763 /nfs/dbraw/zinc/08/07/63/523080763.db2.gz QPNKEIUKHMGPED-XRODADMRSA-N 1 0 439.620 5.182 50 30 biogenic IKEARO Cc1c([C@@H](C)[NH2+]Cc2ccc(C#CC(C)(C)O)s2)cnn1-c1cccc2ccccc21 ZINC000012836402 525898180 /nfs/dbraw/zinc/89/81/80/525898180.db2.gz YFEFOIKEFANGLG-GOSISDBHSA-N 1 0 429.589 5.369 50 30 IKEARO O=C(C[n+]1ccccc1-c1nc(-c2ccc(Br)cc2)cs1)c1ccccc1 ZINC000008844870 527195580 /nfs/dbraw/zinc/19/55/80/527195580.db2.gz FFKKZQIGZXCOOC-UHFFFAOYSA-N 1 0 436.354 5.410 50 30 IKEARO CCc1ccc(C(=O)C(C(=S)Nc2ccc(OC(F)F)cc2)[n+]2ccccc2)cc1 ZINC000009561921 555580569 /nfs/dbraw/zinc/58/05/69/555580569.db2.gz MGMFJPIPZUOOHX-UHFFFAOYSA-O 1 0 427.496 5.189 50 30 IKEARO O=C(c1ccc(OC(F)F)cc1)C(C(=S)Nc1ccc(Cl)cc1)[n+]1ccccc1 ZINC000009403319 555583753 /nfs/dbraw/zinc/58/37/53/555583753.db2.gz DSMXPVLFRGMEFQ-UHFFFAOYSA-O 1 0 433.887 5.280 50 30 IKEARO C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1ccccc1)[N@@H+](Cc1ccc(C)cc1)CC2 ZINC000034671788 555793168 /nfs/dbraw/zinc/79/31/68/555793168.db2.gz CUBSDPUTKIWKAF-DWACAAAGSA-N 1 0 440.587 5.212 50 30 IKEARO CC(C)N(C(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1ccccc1 ZINC000013770107 556304578 /nfs/dbraw/zinc/30/45/78/556304578.db2.gz VQFQKSYEZHIOJE-UHFFFAOYSA-N 1 0 429.371 5.137 50 30 IKEARO Cc1c(Cl)cccc1NC(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 ZINC000013811488 556312573 /nfs/dbraw/zinc/31/25/73/556312573.db2.gz UGGUTOLLNRURJV-UHFFFAOYSA-O 1 0 435.762 5.296 50 30 IKEARO COCCNC(=O)c1ccc(OC2CC[NH+](C/C(C)=C/c3ccccc3)CC2)c(Cl)c1 ZINC000014970822 556467157 /nfs/dbraw/zinc/46/71/57/556467157.db2.gz VCCSYJWDYVAOPK-KNTRCKAVSA-N 1 0 442.987 5.238 50 30 IKEARO COc1c2c(cc3c1[C@@H](C/C(=N\O)C1=CC[C@H](CCC=C(C)C)CC1)[N@H+](C)CC3)OCO2 ZINC000100756091 556664547 /nfs/dbraw/zinc/66/45/47/556664547.db2.gz PBRQQVMWXPODJH-LEYFJVNLSA-N 1 0 440.584 5.646 50 30 biogenic IKEARO C=CC[N@H+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1 ZINC000002563947 556721980 /nfs/dbraw/zinc/72/19/80/556721980.db2.gz CMYCCJYVZIMDFU-UHFFFAOYSA-N 1 0 448.376 5.876 50 30 in-vivo IKEARO CCCCCCCCCC[NH2+]C[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 ZINC000097951516 556848541 /nfs/dbraw/zinc/84/85/41/556848541.db2.gz ICZPNBKKDDBQJZ-OAQYLSRUSA-N 1 0 449.466 7.193 50 30 IKEARO CCCCCCCCCCCC(=O)O[C@H](CN1CCCC1=O)C[N+]1(C)CCCCCC1 ZINC000097951087 556848610 /nfs/dbraw/zinc/84/86/10/556848610.db2.gz GPEZZQLAOIFWDU-XMMPIXPASA-N 1 0 437.689 5.462 50 30 IKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000020189701 556996025 /nfs/dbraw/zinc/99/60/25/556996025.db2.gz TVDAOTFJPDGLEZ-XMMPIXPASA-N 1 0 434.580 5.120 50 30 IKEARO CCCCCCCCCCCCCCCCCCNc1cc[nH+]c2cc3ccccc3cc12 ZINC000097996981 557004200 /nfs/dbraw/zinc/00/42/00/557004200.db2.gz FKWYLERBBUYMGC-UHFFFAOYSA-N 1 0 446.723 10.061 50 30 IKEARO Cc1cccc(NC(=NC(=O)c2ccc(C)c(F)c2)N2CC[NH+](C3CCCCC3)CC2)c1 ZINC000032946384 557030674 /nfs/dbraw/zinc/03/06/74/557030674.db2.gz AYRZNXSZSNGGBD-UHFFFAOYSA-N 1 0 436.575 5.001 50 30 IKEARO CC[NH+](CC)CCn1c2ccccc2nc1/N=C/c1ccc(OCc2ccccc2)cc1 ZINC000004741740 557066705 /nfs/dbraw/zinc/06/67/05/557066705.db2.gz UZOZUMDLTHUBSP-VFCFBJKWSA-N 1 0 426.564 5.708 50 30 IKEARO CCCCCCCCCCCCCCCCSCC/N=C\c1cccc([N+](=O)[O-])c1 ZINC000033354686 557130223 /nfs/dbraw/zinc/13/02/23/557130223.db2.gz LCDSNUKHZHWNBY-RWEWTDSWSA-N 1 0 434.690 8.228 50 30 IKEARO CC(C)[N@+](C)(CC#C[C@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000247693270 557206830 /nfs/dbraw/zinc/20/68/30/557206830.db2.gz XMLJZMMZIZSGTD-NMARXLBESA-N 1 0 432.628 6.143 50 30 biogenic IKEARO CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)c2ccccc12 ZINC000025783666 557226190 /nfs/dbraw/zinc/22/61/90/557226190.db2.gz FXJDCECTQUQZJG-UHFFFAOYSA-N 1 0 443.588 6.656 50 30 IKEARO CCCCCCCCCCCCCCCC[NH2+]C[C@H](CC)Oc1ccccc1[C@@H](C)CC ZINC000100023709 557237627 /nfs/dbraw/zinc/23/76/27/557237627.db2.gz CLIFPJYOATWUDZ-NSOVKSMOSA-N 1 0 445.776 9.428 50 30 IKEARO CCCCCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21 ZINC000100035825 557238360 /nfs/dbraw/zinc/23/83/60/557238360.db2.gz LQJIBDWRCMNTPY-UHFFFAOYSA-N 1 0 434.692 7.333 50 30 IKEARO CCCCCCC[C@@](O)(c1ccc(OCC)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101662254 557293471 /nfs/dbraw/zinc/29/34/71/557293471.db2.gz BDHOAVLJCSZZQQ-VSGBNLITSA-N 1 0 439.640 5.749 50 30 IKEARO CCCCCCC[C@](O)(c1ccc(OCC)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101662250 557293494 /nfs/dbraw/zinc/29/34/94/557293494.db2.gz BDHOAVLJCSZZQQ-NSOVKSMOSA-N 1 0 439.640 5.749 50 30 IKEARO CCCCCCCCCCCC[NH2+][C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000100161607 557338977 /nfs/dbraw/zinc/33/89/77/557338977.db2.gz ZJDBJMOIQDHCPR-HXUWFJFHSA-N 1 0 437.422 5.592 50 30 IKEARO N#Cc1c2c(sc1NC(=O)CC[N@@H+]1CCC[C@H]1c1nc3ccccc3s1)CCCC2 ZINC000023936708 557387715 /nfs/dbraw/zinc/38/77/15/557387715.db2.gz BZDWQMCXJSGQTG-SFHVURJKSA-N 1 0 436.606 5.274 50 30 IKEARO Cc1ccc(N2C(=O)C3(CCCCC3)[C@H]([NH+]3CCCC3)/C2=N\c2c(C)cc(C)cc2C)cc1 ZINC000033435819 557398230 /nfs/dbraw/zinc/39/82/30/557398230.db2.gz MHQBTGSCKXEFFD-XWGMSIGLSA-N 1 0 443.635 6.412 50 30 IKEARO COc1ccc(/N=C2\[C@@H]([NH+]3CCCCC3)C3(CCCCC3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000033435838 557398240 /nfs/dbraw/zinc/39/82/40/557398240.db2.gz XDCJEFXHDHXMHZ-BFFRAMDSSA-N 1 0 445.607 5.885 50 30 IKEARO COc1ccc(/N=C2\[C@H]([NH+]3CCCC3)C3(CCCCC3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000033435817 557398314 /nfs/dbraw/zinc/39/83/14/557398314.db2.gz YCXREHIUXQNIAX-HELSZXIZSA-N 1 0 431.580 5.495 50 30 IKEARO C=C(C/C=C(\C)CCC=C(C)C)/C(C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C)=N\O ZINC000033586942 557414484 /nfs/dbraw/zinc/41/44/84/557414484.db2.gz KUNNXNOAUCFJRF-MPYNNIIOSA-N 1 0 440.584 5.812 50 30 biogenic IKEARO CCCC[N@H+](C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(OCC)cc2)c2ccccc21 ZINC000008611841 562958733 /nfs/dbraw/zinc/95/87/33/562958733.db2.gz CIDKBTYELUXBPC-HRNYAPDYSA-N 1 0 434.580 5.029 50 30 IKEARO CCCC[N@H+](C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(OCC)cc2)c2ccccc21 ZINC000008611839 562958755 /nfs/dbraw/zinc/95/87/55/562958755.db2.gz CIDKBTYELUXBPC-IGVGMEOHSA-N 1 0 434.580 5.029 50 30 IKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccc(C)o2)CC1 ZINC000014879498 568827481 /nfs/dbraw/zinc/82/74/81/568827481.db2.gz YXBNIFHOMRBKLN-UHFFFAOYSA-N 1 0 443.016 5.691 50 30 IKEARO CCCCCCCCCCC[C@@H](C(=O)OCc1ccc(Cl)c(Cl)c1)[N+](C)(C)C ZINC000100690395 568843359 /nfs/dbraw/zinc/84/33/59/568843359.db2.gz RHGVCOPZHLRSBG-QFIPXVFZSA-N 1 0 431.468 7.032 50 30 IKEARO CCCCCCCCCCCCCCSC(=[NH2+])CCCCCCCCCCCCC ZINC000100989506 568843576 /nfs/dbraw/zinc/84/35/76/568843576.db2.gz PISHCFDHKPDGDY-UHFFFAOYSA-N 1 0 439.838 11.099 50 30 IKEARO C=CC[NH+](CC=C)C[C@@H](O)Cn1c2ccc(C)cc2c(-c2ccccc2)c1-c1ccccc1 ZINC000027522742 568863722 /nfs/dbraw/zinc/86/37/22/568863722.db2.gz XMSDBDKDQTVVLE-AREMUKBSSA-N 1 0 436.599 6.319 50 30 IKEARO C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH+]1CCCCCC1 ZINC000016039917 568868469 /nfs/dbraw/zinc/86/84/69/568868469.db2.gz NRXSHTMQYCWAJB-FRRISVFZSA-N 1 0 441.656 6.540 50 30 IKEARO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH+]1CCCCC1 ZINC000006202538 568877785 /nfs/dbraw/zinc/87/77/85/568877785.db2.gz FSLAVQGJZYEXIY-BMJBQGFASA-N 1 0 427.629 6.150 50 30 IKEARO O[C@@](C#CC[N+]1(Cc2ccccc2Cl)CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000001822676 568915657 /nfs/dbraw/zinc/91/56/57/568915657.db2.gz AMIRLCXYJUPMMX-NDEPHWFRSA-N 1 0 437.047 6.312 50 30 IKEARO COc1ccc(-c2cc(-c3ccccc3)nc(SCC[NH+]3CCCCC3)c2C#N)cc1 ZINC000002051503 568940418 /nfs/dbraw/zinc/94/04/18/568940418.db2.gz AALPUGBDOCHWJB-UHFFFAOYSA-N 1 0 429.589 5.874 50 30 IKEARO CC1(C)Cc2c(C#N)c(/N=C/N(Cc3ccccc3)Cc3ccccc3)sc2C(C)(C)[NH2+]1 ZINC000027522183 569253578 /nfs/dbraw/zinc/25/35/78/569253578.db2.gz QEAORTCWKNTHGV-VUTHCHCSSA-N 1 0 442.632 6.141 50 30 IKEARO OC1(CC#CC[N+]2(Cc3ccccc3Cl)CCCCC2)c2ccccc2-c2ccccc21 ZINC000002296415 569268260 /nfs/dbraw/zinc/26/82/60/569268260.db2.gz ZKUVPSMPRCAVFB-UHFFFAOYSA-N 1 0 443.010 6.151 50 30 IKEARO CCCCCCCCC[C@]1(O)[C@H](C)[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1CCC ZINC000245246459 569269726 /nfs/dbraw/zinc/26/97/26/569269726.db2.gz MEFGTSQMHVIFOC-HHRNURRFSA-N 1 0 435.696 7.996 50 30 IKEARO CN(C)c1ccc([NH+]=C2C(c3ccccc3)=CC(c3ccccc3)=C2c2ccccc2)cc1 ZINC000252427716 569271207 /nfs/dbraw/zinc/27/12/07/569271207.db2.gz DAMNZEXCJWTEKJ-UHFFFAOYSA-N 1 0 426.563 7.533 50 30 IKEARO C(=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(-c2ccccc2)cc1 ZINC000252429493 569271284 /nfs/dbraw/zinc/27/12/84/569271284.db2.gz VGQLRFOGNGBQPU-UHFFFAOYSA-N 1 0 429.567 6.075 50 30 IKEARO O=C(/C=C/c1ccc(OCC[NH+]2CCC(C(F)(F)F)CC2)cc1)c1ccccc1Cl ZINC000263639669 569282412 /nfs/dbraw/zinc/28/24/12/569282412.db2.gz CSZNFQDPPMOHAV-JXMROGBWSA-N 1 0 437.889 5.889 50 30 IKEARO CN1c2ccccc2C(C)(C)/C1=C/[NH+]=C1C(=O)C=C(N2CCc3ccccc32)c2ccccc21 ZINC000334156992 569285665 /nfs/dbraw/zinc/28/56/65/569285665.db2.gz XTARLDHTHIAOSF-AOAGUHBJSA-N 1 0 445.566 5.731 50 30 IKEARO CC(=O)Nc1cc(C(=O)NC[C@@H](C[NH+](C)C)c2ccc(Cl)cc2)cc(C(F)(F)F)c1 ZINC000328591961 569317082 /nfs/dbraw/zinc/31/70/82/569317082.db2.gz IHUFIBKXWGUFSN-INIZCTEOSA-N 1 0 441.881 5.617 50 30 IKEARO CCCC[NH+](CCCC)C[C@@H](O)Cn1cc(/C=C\C(=O)c2cccs2)c2ccccc21 ZINC000096498772 569400955 /nfs/dbraw/zinc/40/09/55/569400955.db2.gz DPWWHDCODBZROS-KCNXZKISSA-N 1 0 438.637 5.862 50 30 IKEARO C[C@@H](c1ccc(Cl)c(Cl)c1)[N+](=O)C(Cn1cccn1)c1ccc(Cl)cc1Cl ZINC000096592370 569401883 /nfs/dbraw/zinc/40/18/83/569401883.db2.gz ZEOVBZAZKCCYSD-VKQIFAKWSA-N 1 0 443.161 6.258 50 30 IKEARO CN(C)c1ccc([C@@H](CNc2oc(Cc3cccc4ccccc43)nc2C#N)[NH+](C)C)cc1 ZINC000027991462 569405405 /nfs/dbraw/zinc/40/54/05/569405405.db2.gz XQQGNBCSJMBTIH-RUZDIDTESA-N 1 0 439.563 5.071 50 30 IKEARO CN(C)c1ccc([C@H](CNc2oc(Cc3cccc4ccccc43)nc2C#N)[NH+](C)C)cc1 ZINC000027991456 569405501 /nfs/dbraw/zinc/40/55/01/569405501.db2.gz XQQGNBCSJMBTIH-VWLOTQADSA-N 1 0 439.563 5.071 50 30 IKEARO CCCC[NH+](CCCC)CN1c2ccccc2/C(=N/c2cccc(C(F)(F)F)c2)C1=O ZINC000003028973 569436565 /nfs/dbraw/zinc/43/65/65/569436565.db2.gz IDAINOIWKMGRKQ-SLMZUGIISA-N 1 0 431.502 6.033 50 30 IKEARO Cc1ccc(NC(=O)C[n+]2c3cc(C(F)(F)F)ccc3n3c2CCCCC3)c(Cl)c1 ZINC000003211408 569441741 /nfs/dbraw/zinc/44/17/41/569441741.db2.gz AGFZNGNYSYTVGL-UHFFFAOYSA-O 1 0 436.885 5.275 50 30 IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3C[C@H]12 ZINC000004085632 569458781 /nfs/dbraw/zinc/45/87/81/569458781.db2.gz IUHODRMRSHJGHQ-CFXNPWLASA-N 1 0 426.000 5.743 50 30 biogenic IKEARO COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCC[NH+]2CCCCC2)c1C#N ZINC000008445927 569464866 /nfs/dbraw/zinc/46/48/66/569464866.db2.gz HFDOHDAGZNVBMN-UHFFFAOYSA-N 1 0 443.616 6.182 50 30 IKEARO COc1ccccc1[C@@H](CNc1oc(Cc2cccc3ccccc32)nc1C#N)[NH+](C)C ZINC000008915850 569485637 /nfs/dbraw/zinc/48/56/37/569485637.db2.gz WWBOCEUHUVGZLM-HSZRJFAPSA-N 1 0 426.520 5.014 50 30 IKEARO COc1c2c(cc3c1[C@@H](C/C(=N\O)C1=CC[C@@H](CCC=C(C)C)CC1)[N@H+](C)CC3)OCO2 ZINC000008917796 569486065 /nfs/dbraw/zinc/48/60/65/569486065.db2.gz PBRQQVMWXPODJH-NAJRZFLUSA-N 1 0 440.584 5.646 50 30 biogenic IKEARO C[C@H](/[NH+]=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1)c1ccccc1 ZINC000008926057 569487186 /nfs/dbraw/zinc/48/71/86/569487186.db2.gz NHIVKJVPLGQPJF-BDIOCRAHSA-N 1 0 429.567 7.222 50 30 IKEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000008980970 569494390 /nfs/dbraw/zinc/49/43/90/569494390.db2.gz MPXDNGCESKKRIU-NXLSWJSLSA-N 1 0 448.607 5.056 50 30 IKEARO N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC[NH+]1CCCCC1 ZINC000009086494 569500697 /nfs/dbraw/zinc/50/06/97/569500697.db2.gz IFKNSFUJCMOPJZ-UHFFFAOYSA-N 1 0 434.008 6.519 50 30 IKEARO N#Cc1ccc(C[NH+]2CCC([C@@H]3CCCCCN3C(=O)Nc3ccccc3)CC2)c(F)c1 ZINC000069877894 569522599 /nfs/dbraw/zinc/52/25/99/569522599.db2.gz NELWIZZHDWDQFN-VWLOTQADSA-N 1 0 434.559 5.386 50 30 IKEARO COc1ccc([C@@H]2c3sc4c(c3CC[N@H+]2Cc2cccc(C#N)c2)CCCC4)cc1OC ZINC000009527720 569544662 /nfs/dbraw/zinc/54/46/62/569544662.db2.gz MEVYVKHPAZZMDA-AREMUKBSSA-N 1 0 444.600 5.663 50 30 IKEARO CCCCCCCCCC[NH2+]C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 ZINC000097951515 517555148 /nfs/dbraw/zinc/55/51/48/517555148.db2.gz ICZPNBKKDDBQJZ-NRFANRHFSA-N 1 0 449.466 7.193 50 30 IKEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccccc4Cl)c(C(F)(F)F)nn32)CC1 ZINC000021150455 518606402 /nfs/dbraw/zinc/60/64/02/518606402.db2.gz YWHZWPDUYBJNNE-UHFFFAOYSA-N 1 0 449.908 5.075 50 30 IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+][C@H]4CCCc5c6cc(C)ccc6[nH]c54)[C@H]3C[C@@H]12 ZINC000012864207 518660949 /nfs/dbraw/zinc/66/09/49/518660949.db2.gz LJQXLSPSQISBRZ-GARWDRJTSA-N 1 0 432.608 5.758 50 30 biogenic IKEARO C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[N@@H+]1CCCC[C@@H]1C ZINC000012660275 518665872 /nfs/dbraw/zinc/66/58/72/518665872.db2.gz KXDYHZVEOJTNPL-CVLVPHFFSA-N 1 0 441.656 6.539 50 30 biogenic IKEARO C=CCC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306267 518713415 /nfs/dbraw/zinc/71/34/15/518713415.db2.gz ZRLMXWCGYBMGSD-JOCHJYFZSA-N 1 0 449.595 5.427 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036307791 518715417 /nfs/dbraw/zinc/71/54/17/518715417.db2.gz PGUDAGBVZDGKMW-HSZRJFAPSA-N 1 0 449.570 5.558 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036346429 518715843 /nfs/dbraw/zinc/71/58/43/518715843.db2.gz XQJYAKQRUAOBBO-XMMPIXPASA-N 1 0 449.570 5.651 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C1CC1 ZINC000036345889 518716106 /nfs/dbraw/zinc/71/61/06/518716106.db2.gz MLGAVALASYYZKP-XMMPIXPASA-N 1 0 431.580 5.573 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC1CC1 ZINC000036316084 518716965 /nfs/dbraw/zinc/71/69/65/518716965.db2.gz BDQCZTXWFXITCJ-XMMPIXPASA-N 1 0 445.607 5.727 50 30 IKEARO C=CCC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302126 518719309 /nfs/dbraw/zinc/71/93/09/518719309.db2.gz HIOIBCFXHYOZNX-HSZRJFAPSA-N 1 0 447.579 5.273 50 30 IKEARO C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C ZINC000036308073 518726312 /nfs/dbraw/zinc/72/63/12/518726312.db2.gz KDLZVUWTZHCMOD-QHCPKHFHSA-N 1 0 433.596 5.665 50 30 IKEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304871 518984625 /nfs/dbraw/zinc/98/46/25/518984625.db2.gz AZPDFYVQEHWWMB-DEOSSOPVSA-N 1 0 449.595 5.057 50 30 IKEARO C=CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C(C)C ZINC000036345867 518985677 /nfs/dbraw/zinc/98/56/77/518985677.db2.gz FVSAQSHNHLOKBT-DEOSSOPVSA-N 1 0 449.595 5.055 50 30 IKEARO C=CCOC[C@@H](O)C[N@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)[C@@H](C)C(C)C ZINC000035840708 518989701 /nfs/dbraw/zinc/98/97/01/518989701.db2.gz NFTQYVKTVWIWRA-NVQXNPDNSA-N 1 0 426.645 5.244 50 30 IKEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316307 518991338 /nfs/dbraw/zinc/99/13/38/518991338.db2.gz SOPNAQBCLWQXKK-HSZRJFAPSA-N 1 0 449.595 5.003 50 30 IKEARO C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC[NH+]3CCCC3)n2)cc1 ZINC000094992844 519006904 /nfs/dbraw/zinc/00/69/04/519006904.db2.gz CWOVMPMEYWGSNV-UHFFFAOYSA-N 1 0 433.499 5.392 50 30 IKEARO C=C[C@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1 ZINC000036308818 519304003 /nfs/dbraw/zinc/30/40/03/519304003.db2.gz ODKIGSVAUXXIJA-SANMLTNESA-N 1 0 435.543 5.168 50 30 IKEARO C=C[C@](C)(O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036308715 519304339 /nfs/dbraw/zinc/30/43/39/519304339.db2.gz AHXBDSYSKYKTRT-SANMLTNESA-N 1 0 435.568 5.131 50 30 IKEARO C=C[C@](C)(O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036308841 519305398 /nfs/dbraw/zinc/30/53/98/519305398.db2.gz IENRWUXNOJAQAE-SANMLTNESA-N 1 0 435.543 5.168 50 30 IKEARO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2 ZINC000013686416 519803202 /nfs/dbraw/zinc/80/32/02/519803202.db2.gz OWJNNMGFSZEVIL-WNOPAQSVSA-N 1 0 444.039 5.826 50 30 IKEARO CC(C)[C@H](C)[N@H+](Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C#N)cc1 ZINC000035844680 519812017 /nfs/dbraw/zinc/81/20/17/519812017.db2.gz SNMPSQJFZMZZTG-FQEVSTJZSA-N 1 0 439.525 6.474 50 30 IKEARO CCCCCCCCCCCCCCCC[NH2+]C[C@@H](CC)Oc1ccccc1[C@@H](C)CC ZINC000100023708 519998642 /nfs/dbraw/zinc/99/86/42/519998642.db2.gz CLIFPJYOATWUDZ-WUFINQPMSA-N 1 0 445.776 9.428 50 30 IKEARO CCCCCCCCCCCCCCCC[NH2+]C[C@H](CC)Oc1ccccc1[C@H](C)CC ZINC000100023716 519999059 /nfs/dbraw/zinc/99/90/59/519999059.db2.gz CLIFPJYOATWUDZ-IZLXSDGUSA-N 1 0 445.776 9.428 50 30 IKEARO CCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1 ZINC000008417346 520003087 /nfs/dbraw/zinc/00/30/87/520003087.db2.gz ZDKRXBKIYXWTIR-UHFFFAOYSA-N 1 0 449.747 8.692 50 30 IKEARO CCCCCCCCCCCC[N+](C)(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000068576497 520013783 /nfs/dbraw/zinc/01/37/83/520013783.db2.gz JCWAHGBNSRVFPX-UHFFFAOYSA-O 1 0 432.757 8.485 50 30 IKEARO CCCCCCCCCC[C@H](C(=O)OCCCCCCCC)[N+](C)(C)Cc1ccccc1 ZINC000100657835 520025153 /nfs/dbraw/zinc/02/51/53/520025153.db2.gz YAOFSWKXOGLWQK-MUUNZHRXSA-N 1 0 446.740 8.066 50 30 IKEARO CCCC[NH+](CCCC)C[C@@H](O)Cn1cc(/C=C\C(=O)c2ccccc2)c2ccccc21 ZINC000096498587 520496795 /nfs/dbraw/zinc/49/67/95/520496795.db2.gz SDZIJGBMMXHWRM-AQLJSXSMSA-N 1 0 432.608 5.801 50 30 IKEARO CCC(C)(CC)[C@@](O)(C#CC[N+]1(Cc2ccccc2Cl)CCCCC1)c1ccccc1 ZINC000067319120 521382909 /nfs/dbraw/zinc/38/29/09/521382909.db2.gz VVUACTKHUSEANS-MUUNZHRXSA-N 1 0 439.063 6.558 50 30 IKEARO CCC[NH+](CCC)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)cc2)c2ccccc21 ZINC000008430841 521647526 /nfs/dbraw/zinc/64/75/26/521647526.db2.gz FEHQBUXEGJMXLC-MEWQITQSSA-N 1 0 434.580 5.029 50 30 IKEARO COc1c2c(cc3c1[C@H](CC(/C=C/[C@H]1C(C)=CCCC1(C)C)=N/O)[N@H+](C)CC3)OCO2 ZINC000036368126 521888386 /nfs/dbraw/zinc/88/83/86/521888386.db2.gz SVSPODGIYWQUSW-HGDJVORJSA-N 1 0 426.557 5.112 50 30 biogenic IKEARO C[N@H+](CC#CC[C@@](O)(c1ccccc1)c1ccc(-c2ccccc2)cc1)Cc1ccccc1 ZINC000057234783 522416657 /nfs/dbraw/zinc/41/66/57/522416657.db2.gz YHYCFPHOWSVNKM-WJOKGBTCSA-N 1 0 431.579 6.115 50 30 IKEARO CCn1c2ccccc2c2cc(/C=N/N3CC[NH+](Cc4cccc5ccccc54)CC3)ccc21 ZINC000019849125 523275581 /nfs/dbraw/zinc/27/55/81/523275581.db2.gz FEHGYSRKLNBPIC-NJZRLIGZSA-N 1 0 446.598 6.119 50 30 IKEARO Cc1c([C@H](C)[NH2+]Cc2ccc(C#CC(C)(C)O)s2)cnn1-c1cccc2ccccc21 ZINC000012836404 525918917 /nfs/dbraw/zinc/91/89/17/525918917.db2.gz YFEFOIKEFANGLG-SFHVURJKSA-N 1 0 429.589 5.369 50 30 IKEARO Cc1nn(CCC(=[NH2+])NOC(=O)c2ccc(Cl)cc2)c(C)c1Oc1ccc(Cl)cc1 ZINC000012369872 526275505 /nfs/dbraw/zinc/27/55/05/526275505.db2.gz ZFIBEIBASJXPGN-UHFFFAOYSA-N 1 0 447.322 5.118 50 30 IKEARO [NH2+]=C(C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NOC(=O)c1ccc(Cl)cc1 ZINC000012339840 526845505 /nfs/dbraw/zinc/84/55/05/526845505.db2.gz FYKFTSNWPPBNNT-LZCJLJQNSA-N 1 0 436.739 5.520 50 30 IKEARO Clc1ccc(CO/N=C(\CN2CC[NH+](Cc3ccccc3)CC2)c2ccccc2)cc1 ZINC000022872905 526950208 /nfs/dbraw/zinc/95/02/08/526950208.db2.gz LQRDOURQCAQITO-BYCLXTJYSA-N 1 0 433.983 5.079 50 30 IKEARO Cc1cccc(NC(=S)C(C(=O)c2ccccc2Br)[n+]2ccccc2)c1 ZINC000009443446 555570716 /nfs/dbraw/zinc/57/07/16/555570716.db2.gz TVSRSOXGNCJYAR-UHFFFAOYSA-O 1 0 426.359 5.096 50 30 IKEARO Cc1ccc(NC(=S)C(C(=O)c2ccc(OC(F)F)cc2)[n+]2ccccc2)c(C)c1 ZINC000009403312 555583444 /nfs/dbraw/zinc/58/34/44/555583444.db2.gz SYOURXJIJQDWAI-UHFFFAOYSA-O 1 0 427.496 5.243 50 30 IKEARO Cc1ccc(NC(=S)C(C(=O)c2ccc(OC(F)F)cc2)[n+]2ccccc2)cc1C ZINC000009403307 555583452 /nfs/dbraw/zinc/58/34/52/555583452.db2.gz ZGUSXERVFODVHM-UHFFFAOYSA-O 1 0 427.496 5.243 50 30 IKEARO CCC[NH+](CCC)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccc(OC)cc2)c2ccccc21 ZINC000008430833 556170789 /nfs/dbraw/zinc/17/07/89/556170789.db2.gz FEHQBUXEGJMXLC-UXZSZYKQSA-N 1 0 434.580 5.029 50 30 IKEARO CC(C)(C)C(=O)C[n+]1ccc(CCSc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000013765420 556302787 /nfs/dbraw/zinc/30/27/87/556302787.db2.gz AYGMZQMSEJNYLK-UHFFFAOYSA-N 1 0 448.696 6.392 50 30 IKEARO CC(C)c1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 ZINC000013769296 556304640 /nfs/dbraw/zinc/30/46/40/556304640.db2.gz POTNFYZTDRTMSV-UHFFFAOYSA-O 1 0 429.371 5.458 50 30 IKEARO COc1ccc(/C=N/c2nc3ccccc3n2CC[NH+]2CCCCC2)c2c(OC)cccc12 ZINC000032600690 556408590 /nfs/dbraw/zinc/40/85/90/556408590.db2.gz KKRFLVNIPPJGCP-TURZUDJPSA-N 1 0 442.563 5.443 50 30 IKEARO N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccccc1)[NH+]1CCCCC1 ZINC000032624557 556411482 /nfs/dbraw/zinc/41/14/82/556411482.db2.gz GXFMLLNYWNJWAA-QFIPXVFZSA-N 1 0 436.943 5.418 50 30 IKEARO C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1C[NH2+]C1CCCCC1 ZINC000004427621 556512969 /nfs/dbraw/zinc/51/29/69/556512969.db2.gz UOIHMGVGVVIAEA-LPWJOBEDSA-N 1 0 441.656 6.586 50 30 IKEARO CC1(C)Cc2c(C#N)c(NC(=O)CCCSCc3ccccc3)sc2C(C)(C)[NH2+]1 ZINC000010618832 556656008 /nfs/dbraw/zinc/65/60/08/556656008.db2.gz KDMRTELACHVCOU-UHFFFAOYSA-N 1 0 427.639 5.431 50 30 IKEARO CCCCCCCCc1c([O-])nc(SCC[NH+](CC)CC)n(-c2ccccc2)c1=O ZINC000097951639 556848513 /nfs/dbraw/zinc/84/85/13/556848513.db2.gz ADXCWTDXTRJYTB-UHFFFAOYSA-N 1 0 431.646 5.275 50 30 IKEARO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccco1 ZINC000019923288 556944232 /nfs/dbraw/zinc/94/42/32/556944232.db2.gz UXAAWCXKDDZAEJ-HSZRJFAPSA-N 1 0 438.568 5.150 50 30 IKEARO CCCCCOc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000020102421 556980474 /nfs/dbraw/zinc/98/04/74/556980474.db2.gz NRDBJDKPOMYMQR-JBASAIQMSA-N 1 0 439.603 5.977 50 30 IKEARO CCCCCCCC/[NH+]=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000097983915 557182539 /nfs/dbraw/zinc/18/25/39/557182539.db2.gz IDWFOMRWRJQNSK-ARYYAAAWSA-N 1 0 437.631 7.822 50 30 IKEARO CC(C)[N@+](C)(CC#C[C@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 ZINC000247693272 557206827 /nfs/dbraw/zinc/20/68/27/557206827.db2.gz XMLJZMMZIZSGTD-ZLUZBQSSSA-N 1 0 432.628 6.143 50 30 biogenic IKEARO C(=[NH+]/N(c1ccccc1)c1ccccc1)\c1ccc(N(c2ccccc2)c2ccccc2)cc1 ZINC000025783844 557226380 /nfs/dbraw/zinc/22/63/80/557226380.db2.gz KFOSRSKYBBSDSK-WGPBWIAQSA-N 1 0 439.562 8.329 50 30 IKEARO CCCCCCCCCCCCCCCC[NH2+]C[C@H](C)Oc1ccccc1[C@@H](C)CC ZINC000100023676 557237645 /nfs/dbraw/zinc/23/76/45/557237645.db2.gz XWWTVMGSPSROHZ-SVBPBHIXSA-N 1 0 431.749 9.038 50 30 IKEARO CCCCCCCCCCCC[NH2+][C@@H]1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O ZINC000100982682 557280846 /nfs/dbraw/zinc/28/08/46/557280846.db2.gz ZKBHILFELSRYMU-JOCHJYFZSA-N 1 0 430.589 5.006 50 30 IKEARO CCCCCCCCCCCC(=O)Nc1ccc(NCC[NH+](CC)CC)c2ccccc12 ZINC000101357575 557291635 /nfs/dbraw/zinc/29/16/35/557291635.db2.gz UJNOQWQNYLCWKZ-UHFFFAOYSA-N 1 0 439.688 7.453 50 30 IKEARO CCCCCCC[C@@](O)(c1ccc(OCC)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000101662244 557293508 /nfs/dbraw/zinc/29/35/08/557293508.db2.gz BDHOAVLJCSZZQQ-WUFINQPMSA-N 1 0 439.640 5.749 50 30 IKEARO CCCCCCCCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1 ZINC000104496473 557327169 /nfs/dbraw/zinc/32/71/69/557327169.db2.gz FHMCEGDVPFLQAX-UHFFFAOYSA-O 1 0 445.756 7.641 50 30 IKEARO CC(C)[C@H]1C[C@](CC/[NH+]=C/c2ccc(N(C)C)cc2)(c2ccc(F)cc2)C[C@@H](C(C)C)O1 ZINC000524732370 557370279 /nfs/dbraw/zinc/37/02/79/557370279.db2.gz WDVYMEQCQYFSKG-YEUFPSONSA-N 1 0 438.631 6.498 50 30 IKEARO COc1ccc(/N=C2\[C@@H]([NH+]3CCCCC3)C3(CCCCC3)C(=O)N2c2ccccc2)cc1 ZINC000033435830 557398320 /nfs/dbraw/zinc/39/83/20/557398320.db2.gz BLELGNIPSPWMPO-CZSVHLHGSA-N 1 0 431.580 5.577 50 30 IKEARO CCc1cccc(CC)c1NC(=S)C(C(=O)c1ccc(Cl)s1)[n+]1ccccc1 ZINC000009403332 562970000 /nfs/dbraw/zinc/97/00/00/562970000.db2.gz DLWHASPDCNHWPN-UHFFFAOYSA-O 1 0 430.018 5.865 50 30 IKEARO C=CCn1cc(C[NH+]2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)c(C)n1 ZINC000012438895 562982089 /nfs/dbraw/zinc/98/20/89/562982089.db2.gz QTDMWNSQXGCHID-UHFFFAOYSA-N 1 0 448.998 5.549 50 30 IKEARO C[C@H](c1ccc(Cl)c(Cl)c1)[N+](=O)C(Cn1cccn1)c1ccc(Cl)cc1Cl ZINC000211042134 568645123 /nfs/dbraw/zinc/64/51/23/568645123.db2.gz ZEOVBZAZKCCYSD-SDOIVBQLSA-N 1 0 443.161 6.258 50 30 IKEARO CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC[NH+]3CCCC3)n2)cc1 ZINC000082087218 568735162 /nfs/dbraw/zinc/73/51/62/568735162.db2.gz PZPACPLMPGQVLH-UHFFFAOYSA-N 1 0 435.515 5.616 50 30 IKEARO Cc1ccc(N2C(=O)C(C)(C)[C@@H](N3CCSCC3)/C2=N\c2ccc(Cl)cc2)cc1 ZINC000015729244 568813254 /nfs/dbraw/zinc/81/32/54/568813254.db2.gz DUBYTXIGAVLKOF-MEQARESCSA-N 1 0 428.001 5.169 50 30 IKEARO Cc1ccc(N2C(=O)C(C)(C)[C@H](N3CCSCC3)/C2=N\c2ccc(Cl)cc2)cc1 ZINC000015729245 568813353 /nfs/dbraw/zinc/81/33/53/568813353.db2.gz DUBYTXIGAVLKOF-YXQDFNCHSA-N 1 0 428.001 5.169 50 30 IKEARO C=CCn1cc(C[NH+]2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)c(C)n1 ZINC000012075228 568821328 /nfs/dbraw/zinc/82/13/28/568821328.db2.gz TZLZEBCRINFRNE-UHFFFAOYSA-N 1 0 428.580 5.204 50 30 IKEARO OC1(CC#CC[NH+](Cc2ccccc2)Cc2ccccc2)c2ccccc2-c2ccccc21 ZINC000013809838 568824171 /nfs/dbraw/zinc/82/41/71/568824171.db2.gz MYKFOZGWZSCYOS-UHFFFAOYSA-N 1 0 429.563 5.999 50 30 IKEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2ccccn2)CC1 ZINC000014998703 568827639 /nfs/dbraw/zinc/82/76/39/568827639.db2.gz CIFGYBDMSTYHMN-UHFFFAOYSA-N 1 0 440.016 5.184 50 30 IKEARO CCCCCCCCCCC[C@H](C(=O)OCc1ccc(Cl)c(Cl)c1)[N+](C)(C)C ZINC000100690393 568843382 /nfs/dbraw/zinc/84/33/82/568843382.db2.gz RHGVCOPZHLRSBG-JOCHJYFZSA-N 1 0 431.468 7.032 50 30 IKEARO CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/c2ccc(Cl)cc2)[C@@H]1N1CCCCC1 ZINC000015861689 568848477 /nfs/dbraw/zinc/84/84/77/568848477.db2.gz YZGHLHQOKHHFJC-SLYKPICWSA-N 1 0 437.012 5.970 50 30 IKEARO C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](Cc2ccc(C)cc2C)CC1 ZINC000020395239 568856003 /nfs/dbraw/zinc/85/60/03/568856003.db2.gz GPMUKVSDBFALFB-UHFFFAOYSA-N 1 0 449.602 5.335 50 30 IKEARO COc1c2c(cc3c1[C@H](C/C(=N/O)C(CC=C(C)C)CC=C(C)C)[N@H+](C)CC3)OCO2 ZINC000006262261 568881243 /nfs/dbraw/zinc/88/12/43/568881243.db2.gz DXIVGIUXGUGYMH-JDFKBJJRSA-N 1 0 428.573 5.502 50 30 IKEARO Cc1ccc(OCc2nc(C#N)c(NC[C@@H](c3ccccc3)[NH+]3CCCCC3)o2)c(C)c1 ZINC000035671554 568897217 /nfs/dbraw/zinc/89/72/17/568897217.db2.gz IHMYCMCEVHEOIR-QHCPKHFHSA-N 1 0 430.552 5.381 50 30 IKEARO CC(=O)C1=CC[C@@H]2[C@H]3CC[C@@H]4C=C(OC(=O)CC[NH+]5CCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000252441232 569183678 /nfs/dbraw/zinc/18/36/78/569183678.db2.gz LISUREDJGUCUNG-ITILSLBESA-N 1 0 439.640 5.677 50 30 IKEARO COc1ccc(-c2nc(C#N)c(NC[C@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)o2)cc1 ZINC000027562695 569272559 /nfs/dbraw/zinc/27/25/59/569272559.db2.gz YFDWPOHDXHHIEA-JOCHJYFZSA-N 1 0 436.943 5.514 50 30 IKEARO COc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)o2)cc1 ZINC000027562698 569272618 /nfs/dbraw/zinc/27/26/18/569272618.db2.gz YFDWPOHDXHHIEA-QFIPXVFZSA-N 1 0 436.943 5.514 50 30 IKEARO CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CC[NH+]5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253502148 569283590 /nfs/dbraw/zinc/28/35/90/569283590.db2.gz LCHQKKCWNVVBHJ-LHYXRESWSA-N 1 0 441.656 5.552 50 30 biogenic IKEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[NH2+][C@@H](C)c2ccc3ccccc3c2)c1C#N ZINC000012984132 569305739 /nfs/dbraw/zinc/30/57/39/569305739.db2.gz JNYNKROVIUZLNI-SFHVURJKSA-N 1 0 426.520 5.060 50 30 IKEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[NH2+][C@H](C)c2ccc3ccccc3c2)c1C#N ZINC000012984130 569305743 /nfs/dbraw/zinc/30/57/43/569305743.db2.gz JNYNKROVIUZLNI-GOSISDBHSA-N 1 0 426.520 5.060 50 30 IKEARO CC(=O)Nc1cc(C(=O)NC[C@H](C[NH+](C)C)c2ccc(Cl)cc2)cc(C(F)(F)F)c1 ZINC000328591962 569317114 /nfs/dbraw/zinc/31/71/14/569317114.db2.gz IHUFIBKXWGUFSN-MRXNPFEDSA-N 1 0 441.881 5.617 50 30 IKEARO Cc1cc(N2CC[NH+](Cc3cccc4ccccc43)CC2)n2c3ccccc3nc2c1C#N ZINC000019594236 569322249 /nfs/dbraw/zinc/32/22/49/569322249.db2.gz MZQVEUAVOGIUJN-UHFFFAOYSA-N 1 0 431.543 5.143 50 30 IKEARO CO/N=C(/CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000020388080 569363287 /nfs/dbraw/zinc/36/32/87/569363287.db2.gz BMUCHCGWBDQOHS-FVDSYPCUSA-N 1 0 433.983 5.098 50 30 IKEARO Cc1ccc(C(=O)/C=C/c2cn(C[C@H](O)C[NH+](CC(C)C)CC(C)C)c3ccccc23)cc1 ZINC000020439303 569365738 /nfs/dbraw/zinc/36/57/38/569365738.db2.gz KENONSNWMMABQW-ZUSJUXBOSA-N 1 0 446.635 5.821 50 30 IKEARO O[C@](C#CC[N@@H+]1CC[C@H](c2ccccc2)C1)(c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000096194497 569386317 /nfs/dbraw/zinc/38/63/17/569386317.db2.gz ZIVDJFZROQALFF-BHDXBOSCSA-N 1 0 443.590 6.082 50 30 IKEARO CCC[NH+](CCC)C[C@H](O)Cn1cc(/C=C\C(=O)c2ccc(OC)cc2)c2ccccc21 ZINC000096498670 569400907 /nfs/dbraw/zinc/40/09/07/569400907.db2.gz FEHQBUXEGJMXLC-QPMFXJJASA-N 1 0 434.580 5.029 50 30 IKEARO Cc1ccc(CCSc2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003668289 569456093 /nfs/dbraw/zinc/45/60/93/569456093.db2.gz NRSKEJPROSDOQS-UHFFFAOYSA-N 1 0 449.596 5.706 50 30 IKEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+](Cc4ccccc4)Cc4ccccc4)[C@H]3C[C@@H]12 ZINC000004023271 569458247 /nfs/dbraw/zinc/45/82/47/569458247.db2.gz HSBSDJNJPQPKOI-LJNCTHMASA-N 1 0 429.604 6.003 50 30 biogenic IKEARO COc1ccc2c(c1)NC(C)(C)c1ss/c(=[S+]\Cc3ccc([N+](=O)[O-])cc3)c1-2 ZINC000008763947 569474520 /nfs/dbraw/zinc/47/45/20/569474520.db2.gz HRVXZLATSANMFB-UHFFFAOYSA-N 1 0 431.584 5.869 50 30 IKEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009175308 569509707 /nfs/dbraw/zinc/50/97/07/569509707.db2.gz YJYCBCPJCLKPSR-SBXHHDGASA-N 1 0 448.607 5.138 50 30 IKEARO