smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOCCC[NH2+]Cc1cc(Br)c(OCc2ccc(C)cc2)c(OCC)c1 ZINC000020874719 519897584 /nfs/dbraw/zinc/89/75/84/519897584.db2.gz YBNZUANCHUCHMZ-UHFFFAOYSA-N 1 0 436.390 5.251 10 0 IKAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccc(Cl)cc2)cc1OCC ZINC000020932613 520289437 /nfs/dbraw/zinc/28/94/37/520289437.db2.gz JDEMQCKYRUMKIS-UHFFFAOYSA-N 1 0 426.782 5.622 10 0 IKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]Cc1ccc(OC)cc1 ZINC000020929848 520289610 /nfs/dbraw/zinc/28/96/10/520289610.db2.gz GXXMAKODASJWJU-UHFFFAOYSA-N 1 0 443.179 5.299 10 0 IKAERO CCCOc1c(Br)cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1OC ZINC000020932712 520290593 /nfs/dbraw/zinc/29/05/93/520290593.db2.gz DHQXHMSDDVATJY-SVIALIIXSA-N 1 0 436.434 6.085 10 0 IKAERO CCCOc1c(Br)cc(C[NH2+]Cc2ccc(C)cc2)cc1Br ZINC000020926931 520291959 /nfs/dbraw/zinc/29/19/59/520291959.db2.gz HJHJSSNYJVDOTQ-UHFFFAOYSA-N 1 0 427.180 5.599 10 0 IKAERO CCCOc1c(Br)cc(C[NH2+]Cc2ccccc2Cl)cc1Br ZINC000020926728 520292132 /nfs/dbraw/zinc/29/21/32/520292132.db2.gz IGAXQVYYFUJXON-UHFFFAOYSA-N 1 0 447.598 5.944 10 0 IKAERO CCCOc1c(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)cc1OC ZINC000020934451 520292579 /nfs/dbraw/zinc/29/25/79/520292579.db2.gz DIYFYOLKLWCLCV-UHFFFAOYSA-N 1 0 447.200 5.886 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccc(F)cc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874879 520716301 /nfs/dbraw/zinc/71/63/01/520716301.db2.gz UZLNCLFKRBUGKF-UHFFFAOYSA-N 1 0 427.947 6.098 10 0 IKAERO CCOc1cc(C[NH2+]Cc2cccnc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874703 520723672 /nfs/dbraw/zinc/72/36/72/520723672.db2.gz SRPPIXDWRGLXMZ-UHFFFAOYSA-N 1 0 441.369 5.420 10 0 IKAERO COc1cc(Br)cc(C[NH2+]CCc2ccccc2)c1OCc1ccccc1 ZINC000020476679 522026388 /nfs/dbraw/zinc/02/63/88/522026388.db2.gz WUSGVYGQDOMRSE-UHFFFAOYSA-N 1 0 426.354 5.369 10 0 IKAERO COc1cc(C[NH2+]C2CC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876385 522441932 /nfs/dbraw/zinc/44/19/32/522441932.db2.gz ZDUMFIUFWZYNDU-UHFFFAOYSA-N 1 0 431.157 5.596 10 0 IKAERO COc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874941 522442257 /nfs/dbraw/zinc/44/22/57/522442257.db2.gz OBKPHDYHRJWRJP-UHFFFAOYSA-N 1 0 426.000 6.294 10 0 IKAERO COc1cc(C[NH2+]Cc2ccc(F)cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873871 522464695 /nfs/dbraw/zinc/46/46/95/522464695.db2.gz LWXZDVVFFIJYNV-UHFFFAOYSA-N 1 0 444.344 5.774 10 0 IKAERO COc1cc(C[NH2+]Cc2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873795 522468812 /nfs/dbraw/zinc/46/88/12/522468812.db2.gz CDMPTBYMUXUFQL-UHFFFAOYSA-N 1 0 426.354 5.635 10 0 IKAERO CCc1c(C)sc2c1CC[N@H+](Cc1nc(-c3ccccc3)oc1C)[C@@H]2c1ccccc1 ZINC000021045832 523717777 /nfs/dbraw/zinc/71/77/77/523717777.db2.gz IQCYWYMUQWKQFZ-RUZDIDTESA-N 1 0 428.601 6.730 10 0 IKAERO COc1ccc(CC[NH2+]Cc2cccc(OC)c2OCc2ccc(F)cc2Cl)cc1 ZINC000020876241 523974684 /nfs/dbraw/zinc/97/46/84/523974684.db2.gz ABKCMIKIDAEFLZ-UHFFFAOYSA-N 1 0 429.919 5.408 10 0 IKAERO COc1ccc(CC[NH2+]Cc2ccc(-c3ccc(Br)c(C)c3)o2)cc1OC ZINC000020875774 523974875 /nfs/dbraw/zinc/97/48/75/523974875.db2.gz YELCXRBQRCMNBI-UHFFFAOYSA-N 1 0 430.342 5.367 10 0 IKAERO COc1ccc(NC(=O)CC[C@H]2CCC[N@H+](Cc3ccc4cc(F)ccc4n3)C2)c(C)c1 ZINC000012318753 524485115 /nfs/dbraw/zinc/48/51/15/524485115.db2.gz DBXWTHZJMZUBNK-LJQANCHMSA-N 1 0 435.543 5.322 10 0 IKAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1 ZINC000020874537 524627860 /nfs/dbraw/zinc/62/78/60/524627860.db2.gz DNCQJIWXKLDAOF-UHFFFAOYSA-N 1 0 440.425 6.395 10 0 IKAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]CCc2c[nH]c3ccccc23)cc1 ZINC000020874636 524629032 /nfs/dbraw/zinc/62/90/32/524629032.db2.gz WAUVQMPCSNZGMO-UHFFFAOYSA-N 1 0 449.392 6.150 10 0 IKAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]C2C3CC4CC(C3)CC2C4)cc1 ZINC000020874543 524629696 /nfs/dbraw/zinc/62/96/96/524629696.db2.gz ICDNHRGKXIPMOX-UHFFFAOYSA-N 1 0 440.425 6.251 10 0 IKAERO COc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CC[N@@H+]1CC(=O)Nc1cccc2ccccc21 ZINC000035167481 524765204 /nfs/dbraw/zinc/76/52/04/524765204.db2.gz DWOZTHQLQITVLA-QPVYNBJUSA-N 1 0 444.575 5.155 10 0 IKAERO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCC[N@H+](Cc2ccsc2)C1 ZINC000020910244 525007356 /nfs/dbraw/zinc/00/73/56/525007356.db2.gz RSGMCRHSCRLRKT-JOCHJYFZSA-N 1 0 426.589 5.955 10 0 IKAERO C[C@H](c1ccon1)[N@H+](C)C1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 ZINC000012184341 526160567 /nfs/dbraw/zinc/16/05/67/526160567.db2.gz BIRUZRKNHSQLMS-QGZVFWFLSA-N 1 0 438.959 5.242 10 0 IKAERO Fc1ccc(CC[NH2+]Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1 ZINC000020476764 526330190 /nfs/dbraw/zinc/33/01/90/526330190.db2.gz SPIBSSSOSSURDH-UHFFFAOYSA-N 1 0 427.350 6.468 10 0 IKAERO Fc1cccc(C[NH+]2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3)CC2)c1F ZINC000012218064 526385268 /nfs/dbraw/zinc/38/52/68/526385268.db2.gz ADRQTYGQBNTZSQ-UHFFFAOYSA-N 1 0 442.513 5.863 10 0 IKAERO c1coc(C[NH+]2CCC(c3nnc(SCC4CCCCC4)n3C[C@@H]3CCCO3)CC2)c1 ZINC000012213302 526565964 /nfs/dbraw/zinc/56/59/64/526565964.db2.gz JCCVZVZGNYZXKC-QFIPXVFZSA-N 1 0 444.645 5.102 10 0 IKAERO COc1ccc(Cl)c(NC(=S)N(Cc2cccnc2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1 ZINC000005945354 556070093 /nfs/dbraw/zinc/07/00/93/556070093.db2.gz HARHZOSORSXBAD-UHFFFAOYSA-N 1 0 447.048 5.252 10 0 IKAERO CCOc1cccc(C[NH2+][C@H](C)c2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000013717437 556288023 /nfs/dbraw/zinc/28/80/23/556288023.db2.gz BAMFQVQACBEAAR-QGZVFWFLSA-N 1 0 430.375 6.822 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1 ZINC000013718888 556288262 /nfs/dbraw/zinc/28/82/62/556288262.db2.gz PSFCOXJEYBTCMI-UHFFFAOYSA-N 1 0 446.374 5.922 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1cccc(OC)c1OCc1ccc(F)cc1Cl ZINC000013719307 556288610 /nfs/dbraw/zinc/28/86/10/556288610.db2.gz QQVWVPILHKSJSW-UHFFFAOYSA-N 1 0 429.919 5.408 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000013718895 556288623 /nfs/dbraw/zinc/28/86/23/556288623.db2.gz DWBMFNSBFZQLHS-UHFFFAOYSA-N 1 0 429.919 5.408 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1ccc(OCc2ccccc2)c(Br)c1 ZINC000013719380 556288638 /nfs/dbraw/zinc/28/86/38/556288638.db2.gz WMYSNGORQWBTNC-UHFFFAOYSA-N 1 0 426.354 5.369 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)ccc1OCc1ccc(C)cc1 ZINC000013719266 556288646 /nfs/dbraw/zinc/28/86/46/556288646.db2.gz MEKUXIVSOKAHCW-UHFFFAOYSA-N 1 0 440.381 5.677 10 0 IKAERO CCCCOCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1 ZINC000013719732 556289076 /nfs/dbraw/zinc/28/90/76/556289076.db2.gz QMQSYOKPSWPLNJ-UHFFFAOYSA-N 1 0 440.411 6.268 10 0 IKAERO CCCCOCCC[NH2+]Cc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000013720153 556289287 /nfs/dbraw/zinc/28/92/87/556289287.db2.gz FWTAOTOOVATYSC-UHFFFAOYSA-N 1 0 436.390 5.333 10 0 IKAERO CCCCOCCC[NH2+]Cc1c(C)n(Cc2ccc(Cl)cc2Cl)c2ccccc21 ZINC000013720142 556289295 /nfs/dbraw/zinc/28/92/95/556289295.db2.gz WMPZRCSCRMIEGG-UHFFFAOYSA-N 1 0 433.423 6.601 10 0 IKAERO CCOc1cc(C[NH2+]Cc2ccccc2OC)cc(Cl)c1OCc1ccccc1F ZINC000013720448 556289377 /nfs/dbraw/zinc/28/93/77/556289377.db2.gz KPCHEKXVKDDXMC-UHFFFAOYSA-N 1 0 429.919 5.755 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000013721003 556289898 /nfs/dbraw/zinc/28/98/98/556289898.db2.gz FFPOZSSWXDIYPW-UHFFFAOYSA-N 1 0 430.375 6.303 10 0 IKAERO Fc1ccc(COc2ccc(Br)cc2C[NH2+]CCc2ccc(Cl)cc2)cc1 ZINC000013721061 556289944 /nfs/dbraw/zinc/28/99/44/556289944.db2.gz QSJBYCSPURZUTL-UHFFFAOYSA-N 1 0 448.763 6.153 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)ccc1OCc1ccccc1Cl ZINC000013721007 556289983 /nfs/dbraw/zinc/28/99/83/556289983.db2.gz BQPMHPHAGYCTFS-UHFFFAOYSA-N 1 0 430.375 6.303 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1 ZINC000013721084 556289988 /nfs/dbraw/zinc/28/99/88/556289988.db2.gz JRWYKGJDGUVMKC-UHFFFAOYSA-N 1 0 430.375 6.303 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013721404 556290357 /nfs/dbraw/zinc/29/03/57/556290357.db2.gz PINHSQGXIAOCDM-UHFFFAOYSA-N 1 0 444.402 6.612 10 0 IKAERO Cc1ccc(COc2c(Cl)cc(Cl)cc2C[NH2+]CCc2ccc(Cl)cc2)cc1 ZINC000013721386 556290360 /nfs/dbraw/zinc/29/03/60/556290360.db2.gz YEHDIPFZGNTKMB-UHFFFAOYSA-N 1 0 434.794 6.867 10 0 IKAERO CCOc1cccc(C[NH2+]CCc2ccc(Cl)cc2)c1OCc1ccccc1Cl ZINC000013721519 556290620 /nfs/dbraw/zinc/29/06/20/556290620.db2.gz ZBYBEIIZZJNFJL-UHFFFAOYSA-N 1 0 430.375 6.303 10 0 IKAERO Fc1ccccc1COc1ccc(Cl)cc1C[NH2+]CCc1ccc(Cl)cc1Cl ZINC000013722979 556291207 /nfs/dbraw/zinc/29/12/07/556291207.db2.gz QOQWZLNXSRDAKV-UHFFFAOYSA-N 1 0 438.757 6.697 10 0 IKAERO COc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccccc1 ZINC000013723472 556291477 /nfs/dbraw/zinc/29/14/77/556291477.db2.gz LLRYPJARRQMOSX-UHFFFAOYSA-N 1 0 430.386 6.017 10 0 IKAERO CCOc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccccc1 ZINC000013723581 556291619 /nfs/dbraw/zinc/29/16/19/556291619.db2.gz HMJVFAXLVVONQK-UHFFFAOYSA-N 1 0 444.413 6.407 10 0 IKAERO COc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000013723917 556291785 /nfs/dbraw/zinc/29/17/85/556291785.db2.gz NUEAXCJHPDIGLN-UHFFFAOYSA-N 1 0 444.413 6.325 10 0 IKAERO CCOc1cccc(C[NH2+]CCC2=CCCCC2)c1OCc1ccc(Cl)cc1Cl ZINC000013724048 556291802 /nfs/dbraw/zinc/29/18/02/556291802.db2.gz DVOBVXPCPVUYFS-UHFFFAOYSA-N 1 0 434.407 6.951 10 0 IKAERO CCOc1cc(C[NH2+]C(C)(C)CC)cc(Br)c1OCc1ccccc1Cl ZINC000013724720 556292128 /nfs/dbraw/zinc/29/21/28/556292128.db2.gz WPCVUILZXRQDEW-UHFFFAOYSA-N 1 0 440.809 6.358 10 0 IKAERO CCOc1cc(C[NH2+]C(C)(C)CC)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013724780 556292509 /nfs/dbraw/zinc/29/25/09/556292509.db2.gz LLTDWMCYGPMUOJ-UHFFFAOYSA-N 1 0 430.803 6.903 10 0 IKAERO COc1cccc(C[NH2+][C@H](C)CCc2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000013725408 556292560 /nfs/dbraw/zinc/29/25/60/556292560.db2.gz NASGICZVETVVEZ-GOSISDBHSA-N 1 0 444.402 6.692 10 0 IKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013725800 556292745 /nfs/dbraw/zinc/29/27/45/556292745.db2.gz APGGMANMFOKXHI-GOSISDBHSA-N 1 0 444.402 6.692 10 0 IKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccccc1F ZINC000013725832 556292827 /nfs/dbraw/zinc/29/28/27/556292827.db2.gz VIYUHDIFEBFTIB-GOSISDBHSA-N 1 0 427.947 6.178 10 0 IKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013725796 556292865 /nfs/dbraw/zinc/29/28/65/556292865.db2.gz APGGMANMFOKXHI-SFHVURJKSA-N 1 0 444.402 6.692 10 0 IKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)ccc1OCc1c(F)cccc1Cl ZINC000013726170 556293210 /nfs/dbraw/zinc/29/32/10/556293210.db2.gz JHHSCUNIGDMSOG-GOSISDBHSA-N 1 0 427.947 6.178 10 0 IKAERO COc1cccc(C[NH2+][C@@H](C)CCc2ccccc2)c1OCc1ccc(F)cc1Cl ZINC000013726603 556293226 /nfs/dbraw/zinc/29/32/26/556293226.db2.gz IIXUPCBZACDFPL-SFHVURJKSA-N 1 0 427.947 6.178 10 0 IKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)ccc1OCc1c(F)cccc1Cl ZINC000013726166 556293238 /nfs/dbraw/zinc/29/32/38/556293238.db2.gz JHHSCUNIGDMSOG-SFHVURJKSA-N 1 0 427.947 6.178 10 0 IKAERO OCCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013726969 556293519 /nfs/dbraw/zinc/29/35/19/556293519.db2.gz WDZAPEYXARBCSV-UHFFFAOYSA-N 1 0 447.200 5.587 10 0 IKAERO CCOc1cccc(C[NH2+]Cc2ccc3c(c2)OCO3)c1OCc1ccccc1Cl ZINC000013729765 556294710 /nfs/dbraw/zinc/29/47/10/556294710.db2.gz NCCKCTZPDNZQSB-UHFFFAOYSA-N 1 0 425.912 5.336 10 0 IKAERO CCOc1cccc(C[NH2+]CCc2c[nH]c3ccccc23)c1OCc1ccc(Cl)cc1 ZINC000013730222 556295107 /nfs/dbraw/zinc/29/51/07/556295107.db2.gz TYKDJNKSOPPEHN-UHFFFAOYSA-N 1 0 434.967 6.131 10 0 IKAERO Fc1ccc(C[NH2+]Cc2ccc(-c3ccc(Br)cc3Br)o2)cc1 ZINC000013730719 556295454 /nfs/dbraw/zinc/29/54/54/556295454.db2.gz LVCMBSZHSCEOQM-UHFFFAOYSA-N 1 0 439.122 5.901 10 0 IKAERO Brc1ccc(-c2ccc(C[NH2+]C3CCCCCCC3)o2)c(Br)c1 ZINC000013730745 556295525 /nfs/dbraw/zinc/29/55/25/556295525.db2.gz UNZLDFVSFALTNT-UHFFFAOYSA-N 1 0 441.207 6.674 10 0 IKAERO CCOc1cccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)c1OCc1ccccc1Cl ZINC000013731709 556296158 /nfs/dbraw/zinc/29/61/58/556296158.db2.gz BJLZEBVMODBJTN-UHFFFAOYSA-N 1 0 426.000 6.376 10 0 IKAERO Clc1ccccc1COc1ccc(Br)cc1C[NH2+]CCCn1ccnc1 ZINC000010314022 556330359 /nfs/dbraw/zinc/33/03/59/556330359.db2.gz ZQTPUIRYBDOJCY-UHFFFAOYSA-N 1 0 434.765 5.058 10 0 IKAERO COc1ccc(CC[NH2+]Cc2c(C)n(Cc3ccccc3Cl)c3ccccc32)cc1OC ZINC000010315555 556330382 /nfs/dbraw/zinc/33/03/82/556330382.db2.gz VXTQXIPCMHXIGC-UHFFFAOYSA-N 1 0 448.994 6.001 10 0 IKAERO COc1ccc(C[NH2+]Cc2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc32)cc1 ZINC000010315663 556330803 /nfs/dbraw/zinc/33/08/03/556330803.db2.gz RLPVYYBMADQODQ-UHFFFAOYSA-N 1 0 439.386 6.603 10 0 IKAERO Clc1ccc(Cn2cc(C[NH2+]CCc3c[nH]c4ccccc34)c3ccccc32)c(Cl)c1 ZINC000010315638 556330921 /nfs/dbraw/zinc/33/09/21/556330921.db2.gz ZKKLBHBDJGUNQP-UHFFFAOYSA-N 1 0 448.397 6.810 10 0 IKAERO COc1cc(Br)cc(C[NH2+]Cc2ccc(C)cc2)c1OCc1ccccc1 ZINC000010475381 556336014 /nfs/dbraw/zinc/33/60/14/556336014.db2.gz IAAOBMNNVJYJLZ-UHFFFAOYSA-N 1 0 426.354 5.635 10 0 IKAERO O=C(/C=C/c1cccs1)NCCOc1ccc(C[N@@H+]2CCCC[C@H]2c2cccnc2)cc1 ZINC000011909265 556374653 /nfs/dbraw/zinc/37/46/53/556374653.db2.gz KLIYXVZGIPOMHB-SDQWYYNMSA-N 1 0 447.604 5.079 10 0 IKAERO Cc1ccccc1-c1ccc(C[N@@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3cccnc3)C2)cc1 ZINC000014886827 556455424 /nfs/dbraw/zinc/45/54/24/556455424.db2.gz IZTCKFANKIHNDE-VPUSJEBWSA-N 1 0 425.576 5.070 10 0 IKAERO C[C@@H](C[N@H+](C)CCc1ccccc1)[C@@](Cc1ccccc1)(OC(=O)C1CC1)c1ccccc1 ZINC000032105875 556529866 /nfs/dbraw/zinc/52/98/66/556529866.db2.gz XHHFHXFMUPLIHH-QABMSTFYSA-N 1 0 441.615 5.888 10 0 IKAERO COCc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)o1 ZINC000011703528 556621724 /nfs/dbraw/zinc/62/17/24/556621724.db2.gz GIHMNWGOIVRSSL-UHFFFAOYSA-N 1 0 443.547 5.425 10 0 IKAERO O[C@]1(C(F)(F)F)C2=C(CCCC2)[NH2+]N1c1nc(-c2ccc(Br)cc2)cs1 ZINC000016957496 556650622 /nfs/dbraw/zinc/65/06/22/556650622.db2.gz SQRUDMHVQWHIRH-LRDDRELGSA-N 1 0 446.292 5.190 10 0 IKAERO C(\c1ccccc1)=C1\CCCC2=C1O[C@@]1([NH+]3CCCC3)CCCC[C@@H]1[C@@H]2c1ccccc1 ZINC000063603929 556821453 /nfs/dbraw/zinc/82/14/53/556821453.db2.gz ASDJDGGAASGMTI-ZDEPOMNESA-N 1 0 425.616 7.304 10 0 IKAERO C(\c1ccccc1)=C1\CCC[C@H]2[C@@H](c3ccccc3)C3=C(CCCC3)O[C@@]12[NH+]1CCCC1 ZINC000063603937 556821584 /nfs/dbraw/zinc/82/15/84/556821584.db2.gz IJXXRBRQXUPTCZ-PXLQUJJTSA-N 1 0 425.616 7.304 10 0 IKAERO COc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CC[N@@H+]1CC(=O)Nc1cccc2ccccc21 ZINC000020353008 557009401 /nfs/dbraw/zinc/00/94/01/557009401.db2.gz DWOZTHQLQITVLA-MLKSZZLFSA-N 1 0 444.575 5.155 10 0 IKAERO CCCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000010474815 557221183 /nfs/dbraw/zinc/22/11/83/557221183.db2.gz PJCVDLIFLUBQOA-UHFFFAOYSA-N 1 0 441.207 6.070 10 0 IKAERO CCOc1c(Br)cc(Br)cc1C[NH2+][C@H](C)CCc1ccccc1 ZINC000013726217 557388088 /nfs/dbraw/zinc/38/80/88/557388088.db2.gz YYWCSQWXJHITMB-CQSZACIVSA-N 1 0 441.207 5.721 10 0 IKAERO CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CC[NH+](Cc1cccc(C)c1)CC2 ZINC000012035867 557524655 /nfs/dbraw/zinc/52/46/55/557524655.db2.gz FADPVSGDLIEZQD-RPBOFIJWSA-N 1 0 446.616 5.090 10 0 IKAERO COc1ccc(CCC[NH+]2CCC(CCC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000025997678 563028149 /nfs/dbraw/zinc/02/81/49/563028149.db2.gz IDSXFITYWRHYQL-UHFFFAOYSA-N 1 0 427.632 6.952 10 0 IKAERO COc1ccc2cc(C[NH2+]CCc3ccc(Br)cc3)c(-c3ccoc3)nc2c1 ZINC000064548800 563155538 /nfs/dbraw/zinc/15/55/38/563155538.db2.gz XRXRLKBYEVZPBB-UHFFFAOYSA-N 1 0 437.337 5.598 10 0 IKAERO Fc1cccc(F)c1-c1c[nH]nc1[C@H]1CCC[N@H+](Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000019840056 569330353 /nfs/dbraw/zinc/33/03/53/569330353.db2.gz LGEYZXIKCVWXFB-SFHVURJKSA-N 1 0 447.489 5.317 10 0 IKAERO Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)CC1 ZINC000009731720 569564699 /nfs/dbraw/zinc/56/46/99/569564699.db2.gz ZBMQUQGREQNQLC-HYFFOGBASA-N 1 0 444.019 5.456 10 0 IKAERO CCc1ccc(-c2cc(-c3ccccc3)c3c([o+]2)C(=Cc2ccc(N(C)C)cc2)CCC3)cc1 ZINC000033394981 569587508 /nfs/dbraw/zinc/58/75/08/569587508.db2.gz LBJFXWDSHCPBDS-UHFFFAOYSA-N 1 0 446.614 7.277 10 0 IKAERO CC(=O)C1(c2ccccc2)CC[NH+](Cc2cccc(C(=O)N(C)Cc3ccccc3)c2)CC1 ZINC000034684985 519366644 /nfs/dbraw/zinc/36/66/44/519366644.db2.gz UISZKDIVTOKLQX-UHFFFAOYSA-N 1 0 440.587 5.082 10 0 IKAERO CC/C(=C(/c1ccc(OCC[NH+](C)C)cc1)c1ccc(OC(C)=O)cc1)c1ccccc1 ZINC000022047055 520173169 /nfs/dbraw/zinc/17/31/69/520173169.db2.gz SGKPMDROJNZRQJ-BYYHNAKLSA-N 1 0 429.560 5.921 10 0 in-vitro IKAERO CCCOc1c(Br)cc(C[NH2+]C(C)(C)CC(C)(C)C)cc1Br ZINC000020926913 520289001 /nfs/dbraw/zinc/28/90/01/520289001.db2.gz AXKDBPJUWLITAC-UHFFFAOYSA-N 1 0 435.244 6.305 10 0 IKAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccccc2F)cc1Br ZINC000020926852 520290964 /nfs/dbraw/zinc/29/09/64/520290964.db2.gz PJNMCUXIFIDWEO-UHFFFAOYSA-N 1 0 445.170 5.472 10 0 IKAERO CCCOc1c(Br)cc(C[NH2+]Cc2ccc(OC)cc2)cc1Br ZINC000020926937 520292598 /nfs/dbraw/zinc/29/25/98/520292598.db2.gz UNAJSYPNVFPVOK-UHFFFAOYSA-N 1 0 443.179 5.299 10 0 IKAERO CCOc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874800 520709007 /nfs/dbraw/zinc/70/90/07/520709007.db2.gz LMOYEEWQXFHILR-UHFFFAOYSA-N 1 0 440.027 6.685 10 0 IKAERO CCOc1cc(CNCC[NH+](CC)CC)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874774 520713265 /nfs/dbraw/zinc/71/32/65/520713265.db2.gz QAXHZLVKUXUFNG-UHFFFAOYSA-N 1 0 449.433 5.167 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccc(OC)cc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874882 520717715 /nfs/dbraw/zinc/71/77/15/520717715.db2.gz YLEAFCJEEKPLHG-UHFFFAOYSA-N 1 0 439.983 5.967 10 0 IKAERO CCOc1cc(C[NH2+]C[C@H]2CCCO2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874709 520719326 /nfs/dbraw/zinc/71/93/26/520719326.db2.gz KTJIZRNPOPGZME-LJQANCHMSA-N 1 0 434.374 5.004 10 0 IKAERO COc1cc(Br)cc(C[NH2+]CCc2ccccc2F)c1OCc1ccccc1 ZINC000020476745 522026525 /nfs/dbraw/zinc/02/65/25/522026525.db2.gz REZHOGONXSJQAC-UHFFFAOYSA-N 1 0 444.344 5.508 10 0 IKAERO COc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874989 522463310 /nfs/dbraw/zinc/46/33/10/522463310.db2.gz ISSSYFXYKCOVNS-UHFFFAOYSA-N 1 0 425.912 5.255 10 0 IKAERO COCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000020876392 523949247 /nfs/dbraw/zinc/94/92/47/523949247.db2.gz ZYHNJXIIVRQEKB-UHFFFAOYSA-N 1 0 449.172 5.080 10 0 IKAERO COc1ccc(CC[NH2+]Cc2cc(Cl)c(OCc3ccc(C)cc3)c(OC)c2)cc1 ZINC000020875008 523975666 /nfs/dbraw/zinc/97/56/66/523975666.db2.gz DMKGJTPMTQFEBA-UHFFFAOYSA-N 1 0 425.956 5.577 10 0 IKAERO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCC[N@H+](Cc2cccs2)C1 ZINC000020782650 525006388 /nfs/dbraw/zinc/00/63/88/525006388.db2.gz PKLHIQGXQCCSBZ-NRFANRHFSA-N 1 0 426.589 5.955 10 0 IKAERO COc1cccc(C[NH2+]CCc2c[nH]c3ccccc23)c1OCc1ccc(F)cc1Cl ZINC000020876264 526017605 /nfs/dbraw/zinc/01/76/05/526017605.db2.gz WCCJBIINFQRQLZ-UHFFFAOYSA-N 1 0 438.930 5.880 10 0 IKAERO C[C@@H](c1ccon1)[N@H+](C)C1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 ZINC000012184345 526153815 /nfs/dbraw/zinc/15/38/15/526153815.db2.gz BIRUZRKNHSQLMS-KRWDZBQOSA-N 1 0 438.959 5.242 10 0 IKAERO Fc1ccccc1-c1cnc(-c2cccnc2)nc1[C@H]1CCC[N@H+](Cc2ccsc2)C1 ZINC000020254590 526405037 /nfs/dbraw/zinc/40/50/37/526405037.db2.gz DPWXNTYRGYRSID-FQEVSTJZSA-N 1 0 430.552 5.786 10 0 IKAERO Fc1ccccc1CC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000020876482 526409659 /nfs/dbraw/zinc/40/96/59/526409659.db2.gz GHBWTKVHEZTAFA-UHFFFAOYSA-N 1 0 448.763 6.153 10 0 IKAERO O=C(CCCCc1ccccc1)Nc1ccc(N2CCC([NH2+]CC3CCOCC3)CC2)cc1 ZINC000014994732 526428723 /nfs/dbraw/zinc/42/87/23/526428723.db2.gz HETDFHSHRSXADK-UHFFFAOYSA-N 1 0 449.639 5.023 10 0 IKAERO Clc1ccc(COc2ccc(C[NH2+]CCc3ccccc3)cc2Br)cc1 ZINC000020876433 526951934 /nfs/dbraw/zinc/95/19/34/526951934.db2.gz AGPXSAMQLAWKOU-UHFFFAOYSA-N 1 0 430.773 6.014 10 0 IKAERO Clc1ccccc1-c1cncnc1[C@@H]1CCC[N@H+](Cc2cnn(-c3ccccc3)c2)C1 ZINC000020500689 526983674 /nfs/dbraw/zinc/98/36/74/526983674.db2.gz CXYAGOSXMMMNRT-HXUWFJFHSA-N 1 0 429.955 5.362 10 0 IKAERO O=C1CC[C@@H]2C[N@H+](Cc3ccccn3)CC[C@@H]2N1CCC(c1ccccc1)c1ccccc1 ZINC000012247564 526994158 /nfs/dbraw/zinc/99/41/58/526994158.db2.gz WMICSWQKYOJQNL-NAKRPHOHSA-N 1 0 439.603 5.117 10 0 IKAERO O=C(Cc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2ccccc2-c2ccco2)CC1 ZINC000012201501 527283740 /nfs/dbraw/zinc/28/37/40/527283740.db2.gz CHEVOHYNKHMQOQ-UHFFFAOYSA-N 1 0 440.547 5.161 10 0 IKAERO COc1ccc(NC(=S)N(Cc2ccc(F)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000005945251 556070059 /nfs/dbraw/zinc/07/00/59/556070059.db2.gz LSCPMXYWHRZSRD-UHFFFAOYSA-N 1 0 429.605 5.343 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013718867 556288354 /nfs/dbraw/zinc/28/83/54/556288354.db2.gz NUUFSSBWBIFWSF-UHFFFAOYSA-N 1 0 443.946 5.798 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000013718680 556288377 /nfs/dbraw/zinc/28/83/77/556288377.db2.gz MFXVCVUSDQTFMP-UHFFFAOYSA-N 1 0 431.963 6.413 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1 ZINC000013719062 556288624 /nfs/dbraw/zinc/28/86/24/556288624.db2.gz IVQIFCHCXUSHAK-UHFFFAOYSA-N 1 0 429.919 5.408 10 0 IKAERO CCCCOCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013719668 556288996 /nfs/dbraw/zinc/28/89/96/556288996.db2.gz RIETXAIGBCTOGO-UHFFFAOYSA-N 1 0 440.809 5.978 10 0 IKAERO CCCCOCCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1 ZINC000013719760 556289044 /nfs/dbraw/zinc/28/90/44/556289044.db2.gz HIULYIUKFAJDHN-UHFFFAOYSA-N 1 0 426.384 5.877 10 0 IKAERO CCCCOCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000013719521 556289048 /nfs/dbraw/zinc/28/90/48/556289048.db2.gz MBPFPBVISIHDLY-UHFFFAOYSA-N 1 0 426.384 5.877 10 0 IKAERO CCCCOCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013719656 556289063 /nfs/dbraw/zinc/28/90/63/556289063.db2.gz OQBHCBQIEYTZQK-UHFFFAOYSA-N 1 0 440.809 5.978 10 0 IKAERO CCCCOCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000013719628 556289069 /nfs/dbraw/zinc/28/90/69/556289069.db2.gz QFWIPJSGYXXISY-UHFFFAOYSA-N 1 0 440.411 6.268 10 0 IKAERO COc1ccccc1C[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000013720270 556289382 /nfs/dbraw/zinc/28/93/82/556289382.db2.gz DRWWJGCRXSKRGB-UHFFFAOYSA-N 1 0 432.347 5.879 10 0 IKAERO COc1ccccc1C[NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000013720798 556290050 /nfs/dbraw/zinc/29/00/50/556290050.db2.gz PTBBTJJRPWALCI-UHFFFAOYSA-N 1 0 425.359 6.295 10 0 IKAERO COc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1ccc(F)cc1 ZINC000013721744 556290698 /nfs/dbraw/zinc/29/06/98/556290698.db2.gz MXPQOYNUJKYBOH-UHFFFAOYSA-N 1 0 440.353 5.081 10 0 IKAERO CC(C)OCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000013722068 556290921 /nfs/dbraw/zinc/29/09/21/556290921.db2.gz MLWJALYJAMPYRC-UHFFFAOYSA-N 1 0 426.782 5.586 10 0 IKAERO COc1cccc(C[NH2+]CCc2ccc(Cl)cc2Cl)c1OCc1ccc(F)cc1 ZINC000013722845 556291260 /nfs/dbraw/zinc/29/12/60/556291260.db2.gz CVKWXLCKQGWWGT-UHFFFAOYSA-N 1 0 434.338 6.052 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OC ZINC000013723047 556291298 /nfs/dbraw/zinc/29/12/98/556291298.db2.gz BCJUXNBUMXGOJP-UHFFFAOYSA-N 1 0 433.173 5.496 10 0 IKAERO Fc1ccc(COc2ccc(Cl)cc2C[NH2+]CCc2ccc(Cl)cc2Cl)cc1 ZINC000013722976 556291301 /nfs/dbraw/zinc/29/13/01/556291301.db2.gz MLRNYTRMWVSOHV-UHFFFAOYSA-N 1 0 438.757 6.697 10 0 IKAERO COc1cccc(C[NH2+]CCc2ccc(Cl)cc2Cl)c1OCc1ccccc1F ZINC000013722842 556291310 /nfs/dbraw/zinc/29/13/10/556291310.db2.gz QQPQOBKYWJHRRJ-UHFFFAOYSA-N 1 0 434.338 6.052 10 0 IKAERO Clc1ccc(CC[NH2+]Cc2ccc(-c3ccc(Br)cc3)o2)c(Cl)c1 ZINC000013723158 556291332 /nfs/dbraw/zinc/29/13/32/556291332.db2.gz JOTHKMRRLNPSSX-UHFFFAOYSA-N 1 0 425.153 6.348 10 0 IKAERO Clc1ccc(COc2ccc3ccccc3c2C[NH2+]CCC2=CCCCC2)c(Cl)c1 ZINC000013723516 556291531 /nfs/dbraw/zinc/29/15/31/556291531.db2.gz PVDKNNMOIZUGNB-UHFFFAOYSA-N 1 0 440.414 7.706 10 0 IKAERO CCOc1c(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)cc1OC ZINC000013723317 556291552 /nfs/dbraw/zinc/29/15/52/556291552.db2.gz UIMYKECZLORPTE-UHFFFAOYSA-N 1 0 433.173 5.496 10 0 IKAERO CCOc1cc(C[NH2+]CCC2=CCCCC2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013723645 556291794 /nfs/dbraw/zinc/29/17/94/556291794.db2.gz BAHUNHUAHCYVIQ-UHFFFAOYSA-N 1 0 434.407 6.951 10 0 IKAERO Cc1c(C[NH2+]CCC2=CCCCC2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000013723998 556291855 /nfs/dbraw/zinc/29/18/55/556291855.db2.gz GFHBEBXJEHPEJW-UHFFFAOYSA-N 1 0 427.419 7.285 10 0 IKAERO Brc1ccc(-c2ccc(C[NH2+]CCC3=CCCCC3)o2)c(Br)c1 ZINC000013724060 556291906 /nfs/dbraw/zinc/29/19/06/556291906.db2.gz MGRYKBGMDBDIOJ-UHFFFAOYSA-N 1 0 439.191 6.452 10 0 IKAERO C[C@@H](CCc1ccccc1)[NH2+]Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000013725420 556292428 /nfs/dbraw/zinc/29/24/28/556292428.db2.gz BNMKDZGMJFTLKN-NRFANRHFSA-N 1 0 429.991 7.183 10 0 IKAERO CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccccc1F ZINC000013725783 556292729 /nfs/dbraw/zinc/29/27/29/556292729.db2.gz NYEMFKHJBZROSY-LJQANCHMSA-N 1 0 441.974 6.568 10 0 IKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)ccc1OCc1c(Cl)cccc1Cl ZINC000013726151 556292733 /nfs/dbraw/zinc/29/27/33/556292733.db2.gz SFQUQMUDPGMRFU-SFHVURJKSA-N 1 0 444.402 6.692 10 0 IKAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+][C@H](C)CCc2ccccc2)cc1 ZINC000013726540 556293183 /nfs/dbraw/zinc/29/31/83/556293183.db2.gz ACUWYVUPQUMCPI-HXUWFJFHSA-N 1 0 438.409 6.447 10 0 IKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)ccc1OCc1ccc(F)cc1Cl ZINC000013726163 556293232 /nfs/dbraw/zinc/29/32/32/556293232.db2.gz XKCFPOOTNDLNBJ-GOSISDBHSA-N 1 0 427.947 6.178 10 0 IKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013726814 556293609 /nfs/dbraw/zinc/29/36/09/556293609.db2.gz UZLSOGVXXVFRMB-NRFANRHFSA-N 1 0 432.564 5.132 10 0 IKAERO CCOc1cccc(C[NH2+]CCc2c[nH]c3ccccc23)c1OCc1ccccc1Cl ZINC000013729804 556294828 /nfs/dbraw/zinc/29/48/28/556294828.db2.gz IZXDZAGMDTZFEA-UHFFFAOYSA-N 1 0 434.967 6.131 10 0 IKAERO CCOc1cccc(C[NH2+]CCc2ccc(F)cc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730094 556295169 /nfs/dbraw/zinc/29/51/69/556295169.db2.gz LUQBUDZTPAJFEN-UHFFFAOYSA-N 1 0 448.365 6.443 10 0 IKAERO Brc1ccc(-c2ccc(C[NH2+]Cc3cccs3)o2)c(Br)c1 ZINC000013730662 556295577 /nfs/dbraw/zinc/29/55/77/556295577.db2.gz DFMRPPSBQVPVFQ-UHFFFAOYSA-N 1 0 427.161 5.823 10 0 IKAERO Clc1ccc(COc2ccc(Br)cc2C[NH2+]CCCn2ccnc2)cc1 ZINC000010314019 556330424 /nfs/dbraw/zinc/33/04/24/556330424.db2.gz ZRRVIPUZCXVSOY-UHFFFAOYSA-N 1 0 434.765 5.058 10 0 IKAERO Clc1ccc(COc2ccc3ccccc3c2C[NH2+]CCCn2ccnc2)c(Cl)c1 ZINC000010314002 556330485 /nfs/dbraw/zinc/33/04/85/556330485.db2.gz ZLNUINZEFXUMCF-UHFFFAOYSA-N 1 0 440.374 6.102 10 0 IKAERO CCOc1cc(C[NH2+]CCCn2ccnc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000010314013 556330499 /nfs/dbraw/zinc/33/04/99/556330499.db2.gz BYYOQRYPRLCLAF-UHFFFAOYSA-N 1 0 434.367 5.348 10 0 IKAERO Cc1c(C[NH2+]C2CCCCCCC2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315654 556330820 /nfs/dbraw/zinc/33/08/20/556330820.db2.gz TWZSPFIDZDLEIJ-UHFFFAOYSA-N 1 0 429.435 7.507 10 0 IKAERO COc1cc(Br)cc(C[NH2+]C2CCCCCCC2)c1OCc1ccccc1 ZINC000010475352 556335881 /nfs/dbraw/zinc/33/58/81/556335881.db2.gz ARJUOHFKJYJCOT-UHFFFAOYSA-N 1 0 432.402 6.239 10 0 IKAERO COc1cc(Br)cc(C[NH2+]Cc2ccc(F)cc2)c1OCc1ccccc1 ZINC000010475211 556335931 /nfs/dbraw/zinc/33/59/31/556335931.db2.gz SVOWXOHTZUSNFM-UHFFFAOYSA-N 1 0 430.317 5.466 10 0 IKAERO Cc1ccccc1-c1nc2cc(F)ccc2cc1CN(CC[NH+](C)C)C(=O)c1cccs1 ZINC000011910986 556374976 /nfs/dbraw/zinc/37/49/76/556374976.db2.gz ASUCLUDORLLLOK-UHFFFAOYSA-N 1 0 447.579 5.615 10 0 IKAERO Cc1c(C[NH2+]CCCn2ccnc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000039279947 556627700 /nfs/dbraw/zinc/62/77/00/556627700.db2.gz MAWZMTAVTSPZAT-UHFFFAOYSA-N 1 0 427.379 5.681 10 0 IKAERO C(\c1ccccc1)=C1\CCCC2=C1O[C@@]1([NH+]3CCCC3)CCCC[C@H]1[C@@H]2c1ccccc1 ZINC000063603934 556821572 /nfs/dbraw/zinc/82/15/72/556821572.db2.gz ASDJDGGAASGMTI-CCSSTMKXSA-N 1 0 425.616 7.304 10 0 IKAERO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000022936165 557052830 /nfs/dbraw/zinc/05/28/30/557052830.db2.gz MWWBLAQEUGNGCL-HXUWFJFHSA-N 1 0 437.809 5.255 10 0 IKAERO CCOc1cc(C[NH2+]C[C@@H]2CCCN2CC)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022936252 557052849 /nfs/dbraw/zinc/05/28/49/557052849.db2.gz LFCZDNUTPJLAEY-FQEVSTJZSA-N 1 0 437.411 5.545 10 0 IKAERO CCN1CCC[C@H]1C[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000022936068 557053045 /nfs/dbraw/zinc/05/30/45/557053045.db2.gz YYXGXBNTMHHICC-NRFANRHFSA-N 1 0 443.418 6.300 10 0 IKAERO C[C@@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)OC[N@@H+]2C1 ZINC000169682253 557210045 /nfs/dbraw/zinc/21/00/45/557210045.db2.gz GRMUAQMHJKQVFL-GXGBQWNMSA-N 1 0 427.673 5.629 10 0 IKAERO COc1cc(C[NH2+]C(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000010436395 557220171 /nfs/dbraw/zinc/22/01/71/557220171.db2.gz OQYCYAFIZWZSQC-UHFFFAOYSA-N 1 0 433.173 5.842 10 0 IKAERO CCOc1cc(C[NH2+]C(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000010435744 557220242 /nfs/dbraw/zinc/22/02/42/557220242.db2.gz NFNOSRWUGDEKOF-UHFFFAOYSA-N 1 0 447.200 6.232 10 0 IKAERO CC(C)C[NH+](CC(C)C)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536952796 557227643 /nfs/dbraw/zinc/22/76/43/557227643.db2.gz HMVYMIFGUOXALF-LJAQVGFWSA-N 1 0 444.663 5.543 10 0 IKAERO CCOc1c(Br)cc(C[NH2+][C@H](C)CCc2ccccc2)cc1Br ZINC000013726731 557388081 /nfs/dbraw/zinc/38/80/81/557388081.db2.gz RMAPOIDMXKICPT-CQSZACIVSA-N 1 0 441.207 5.721 10 0 IKAERO CCOc1c(Br)cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc1OC ZINC000013723027 557388186 /nfs/dbraw/zinc/38/81/86/557388186.db2.gz YRTWLXAUGUCVBS-UHFFFAOYSA-N 1 0 433.173 5.496 10 0 IKAERO CC(C)CCOc1ccc2[nH]c(-c3cc(NC[C@H]4CCCn5ccnc54)cc[nH+]3)cc2c1 ZINC000225465495 557725869 /nfs/dbraw/zinc/72/58/69/557725869.db2.gz ZOEOVSRGJJYPIB-LJQANCHMSA-N 1 0 429.568 5.841 10 0 IKAERO COc1ccc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccc5ccccc5c3)c4=O)C2)cc1 ZINC000004237284 560197784 /nfs/dbraw/zinc/19/77/84/560197784.db2.gz OHOMFZCJNJJATQ-SQJMNOBHSA-N 1 0 436.555 5.296 10 0 biogenic IKAERO O=C(Nc1ccc2c(c1)onc2CCC1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000003783350 562937803 /nfs/dbraw/zinc/93/78/03/562937803.db2.gz WNUCJMMTJRRQRG-UHFFFAOYSA-N 1 0 439.559 5.925 10 0 IKAERO Oc1ccc(C2=Cc3ccccc3O[C@H]2c2ccc(OCC[NH+]3CCCCC3)cc2)cc1 ZINC000005765564 562944608 /nfs/dbraw/zinc/94/46/08/562944608.db2.gz FIYLLNDHLJCAAC-NDEPHWFRSA-N 1 0 427.544 5.931 10 0 IKAERO Oc1ccc2c(c1)O[C@@H](c1ccc(OCC[NH+]3CCCCC3)cc1)C(c1ccccc1)=C2 ZINC000006096050 562946243 /nfs/dbraw/zinc/94/62/43/562946243.db2.gz MYRIWUNKVOHSEI-NDEPHWFRSA-N 1 0 427.544 5.931 10 0 IKAERO Cc1ccc2cc(C[NH2+][C@H](C)c3cccc4ccccc43)c(N3CCC(O)CC3)nc2c1 ZINC000011996206 562980160 /nfs/dbraw/zinc/98/01/60/562980160.db2.gz LBMJLTNBFVVRJH-HXUWFJFHSA-N 1 0 425.576 5.508 10 0 IKAERO CCCN[C@H](c1c(Cl)cccc1Cl)[C@@H]([NH2+]CCC)c1c(Cl)cccc1Cl ZINC000028764733 563063958 /nfs/dbraw/zinc/06/39/58/563063958.db2.gz ACPHZMSCUDSHAY-BGYRXZFFSA-N 1 0 434.238 7.082 10 0 IKAERO COc1cccc(-c2nc3cc(F)ccc3cc2C[NH2+][C@@H](C)c2nc3ccccc3[nH]2)c1 ZINC000053523509 568876872 /nfs/dbraw/zinc/87/68/72/568876872.db2.gz ZTZHHIHROBFSSG-INIZCTEOSA-N 1 0 426.495 5.777 10 0 IKAERO COc1cccc(-c2nc3cc(F)ccc3cc2C[NH2+][C@H](C)c2nc3ccccc3[nH]2)c1 ZINC000053523513 568876892 /nfs/dbraw/zinc/87/68/92/568876892.db2.gz ZTZHHIHROBFSSG-MRXNPFEDSA-N 1 0 426.495 5.777 10 0 IKAERO Clc1ccccc1C[NH2+]Cc1cn2c(nnc2-c2ccc(Br)cc2)s1 ZINC000020151803 569336547 /nfs/dbraw/zinc/33/65/47/569336547.db2.gz UVQLWIVWPBLEAT-UHFFFAOYSA-N 1 0 433.762 5.164 10 0 IKAERO Fc1ccccc1-c1cnc(-c2cccnc2)nc1[C@@H]1CCC[N@H+](Cc2ccsc2)C1 ZINC000020254588 569358519 /nfs/dbraw/zinc/35/85/19/569358519.db2.gz DPWXNTYRGYRSID-HXUWFJFHSA-N 1 0 430.552 5.786 10 0 IKAERO CC(C)[NH2+]C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 ZINC000101747654 569586952 /nfs/dbraw/zinc/58/69/52/569586952.db2.gz WRUDJKUNGUBXJV-UHFFFAOYSA-N 1 0 426.583 8.894 10 0 IKAERO CC(C)(C)c1cc(C[C@@H]2CC[C@H](O)[C@@H](C[NH+](Cc3ccccc3)Cc3ccccc3)O2)no1 ZINC000077262324 291396017 /nfs/dbraw/zinc/39/60/17/291396017.db2.gz YBUBIXFXHYHENB-KKUQBAQOSA-N 1 0 448.607 5.126 10 0 biogenic IKAERO CCCCCC[NH2+]Cc1cc(Br)c(OCc2ccc(C)cc2)c(OCC)c1 ZINC000020874727 520093145 /nfs/dbraw/zinc/09/31/45/520093145.db2.gz DDUXWUBHHGMGJC-UHFFFAOYSA-N 1 0 434.418 6.405 10 0 IKAERO CCCCC[NH+](CCCCC)C[C@@H](O)c1cc(-c2ccccc2)nc2cc(Cl)ccc21 ZINC000017146698 520162940 /nfs/dbraw/zinc/16/29/40/520162940.db2.gz HWTAJMIGBPGMCH-HHHXNRCGSA-N 1 0 439.043 7.271 10 0 IKAERO CCOc1c(Br)cc(C[NH2+]CCc2ccc(F)cc2)cc1Br ZINC000020476784 520590478 /nfs/dbraw/zinc/59/04/78/520590478.db2.gz RWTWZUKAJITNJO-UHFFFAOYSA-N 1 0 431.143 5.082 10 0 IKAERO CCOc1cc(C[NH2+]C[C@@H]2CCCO2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874708 520719247 /nfs/dbraw/zinc/71/92/47/520719247.db2.gz KTJIZRNPOPGZME-IBGZPJMESA-N 1 0 434.374 5.004 10 0 IKAERO CCOc1cc(C[NH2+]Cc2ccc(OC)cc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874929 520721073 /nfs/dbraw/zinc/72/10/73/520721073.db2.gz TVTIZXRPDNVOBV-UHFFFAOYSA-N 1 0 425.956 5.925 10 0 IKAERO CCOc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(C)cc1 ZINC000020874283 520725521 /nfs/dbraw/zinc/72/55/21/520725521.db2.gz YDEUEHNPUZCRID-UYAKYZJDSA-N 1 0 433.636 6.667 10 0 IKAERO COc1cc(C[NH2+]Cc2ccc(C)cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873908 522463497 /nfs/dbraw/zinc/46/34/97/522463497.db2.gz LEXKYMRFBRAZOQ-UHFFFAOYSA-N 1 0 440.381 5.943 10 0 IKAERO COc1ccc(-c2nc(C[N@@H+]3CCC[C@@H](COc4ccccc4C)C3)c(C)o2)c(OC)c1 ZINC000012209666 523203417 /nfs/dbraw/zinc/20/34/17/523203417.db2.gz YWGFFRWBPJAFOW-HXUWFJFHSA-N 1 0 436.552 5.267 10 0 IKAERO COc1ccc(C(=O)Nc2ccc(N3CCC([NH2+][C@@H](C)c4cccs4)CC3)cc2)cc1 ZINC000012454042 523751012 /nfs/dbraw/zinc/75/10/12/523751012.db2.gz HNXJCOTYRMFJIW-SFHVURJKSA-N 1 0 435.593 5.329 10 0 IKAERO Cc1ccccc1CC[NH+]1CCC(CN(C(=O)c2noc3c2CCCC3)C2CCCC2)CC1 ZINC000012586126 525108752 /nfs/dbraw/zinc/10/87/52/525108752.db2.gz ANYRNAKOWGBFBK-UHFFFAOYSA-N 1 0 449.639 5.201 10 0 IKAERO C[C@@H]([NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1)c1ccccc1 ZINC000020876423 525528852 /nfs/dbraw/zinc/52/88/52/525528852.db2.gz MTFKEKAIKBUKBB-MRXNPFEDSA-N 1 0 430.773 6.532 10 0 IKAERO COc1cccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)c1OCc1ccc(F)cc1Cl ZINC000020876161 526010042 /nfs/dbraw/zinc/01/00/42/526010042.db2.gz WKYFSSUONVGQNY-UHFFFAOYSA-N 1 0 429.963 6.125 10 0 IKAERO COc1cccc(C[NH2+]C2C3CC4CC(C3)CC2C4)c1OCc1ccc(F)cc1Cl ZINC000020876167 526010523 /nfs/dbraw/zinc/01/05/23/526010523.db2.gz XDEOGXZSNKMABQ-UHFFFAOYSA-N 1 0 429.963 5.981 10 0 IKAERO O=C(Nc1ccnn1C1CC[NH+](Cc2ccc3ccccc3c2)CC1)Nc1cccc(F)c1 ZINC000012474462 527461738 /nfs/dbraw/zinc/46/17/38/527461738.db2.gz DXURIMUNQRDCLA-UHFFFAOYSA-N 1 0 443.526 5.657 10 0 IKAERO O=C(NCCC[N@@H+]1CCc2ccccc2C1)c1ccc(N2CCCc3ccccc32)s1 ZINC000020985839 527674187 /nfs/dbraw/zinc/67/41/87/527674187.db2.gz VWDDHKQASCNGFV-UHFFFAOYSA-N 1 0 431.605 5.011 10 0 IKAERO CCOc1cccc(C[NH2+]CCc2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000013717456 556288001 /nfs/dbraw/zinc/28/80/01/556288001.db2.gz KJSIIDDWJFDQGW-UHFFFAOYSA-N 1 0 430.375 6.303 10 0 IKAERO CCOc1cccc(C[NH2+]CCCn2ccnc2)c1OCc1ccc(Cl)cc1Cl ZINC000013717497 556288027 /nfs/dbraw/zinc/28/80/27/556288027.db2.gz IERHIXAURRVCKS-UHFFFAOYSA-N 1 0 434.367 5.348 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000013718635 556288277 /nfs/dbraw/zinc/28/82/77/556288277.db2.gz AXQXFYBSHHBVGU-UHFFFAOYSA-N 1 0 446.374 5.922 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)cc(Cl)c1OCc1ccccc1F ZINC000013718873 556288305 /nfs/dbraw/zinc/28/83/05/556288305.db2.gz GNAPLGPQZMIOQQ-UHFFFAOYSA-N 1 0 443.946 5.798 10 0 IKAERO CCCCOCCC[NH2+]Cc1cccc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000013719556 556289104 /nfs/dbraw/zinc/28/91/04/556289104.db2.gz MSUCYYIHHOWZFN-UHFFFAOYSA-N 1 0 426.384 5.877 10 0 IKAERO CCOc1cc(C[NH2+]Cc2ccccc2OC)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013720432 556289330 /nfs/dbraw/zinc/28/93/30/556289330.db2.gz AILHZWCELYILRE-UHFFFAOYSA-N 1 0 446.374 6.270 10 0 IKAERO CCOc1cc(C[NH2+]Cc2ccccc2OC)ccc1OCc1ccc(Cl)cc1Cl ZINC000013720353 556289371 /nfs/dbraw/zinc/28/93/71/556289371.db2.gz HFIXTSAQNAYHIF-UHFFFAOYSA-N 1 0 446.374 6.270 10 0 IKAERO COc1ccccc1C[NH2+]Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000013720602 556289744 /nfs/dbraw/zinc/28/97/44/556289744.db2.gz IEFKXUJYSRQGQN-UHFFFAOYSA-N 1 0 432.347 5.879 10 0 IKAERO Clc1ccc(CC[NH2+]Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)cc1 ZINC000013720956 556290070 /nfs/dbraw/zinc/29/00/70/556290070.db2.gz MXEDDOBUAXPNFP-UHFFFAOYSA-N 1 0 436.382 7.058 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1F ZINC000013721103 556290337 /nfs/dbraw/zinc/29/03/37/556290337.db2.gz ZVXSWGQIIFEHQD-UHFFFAOYSA-N 1 0 448.365 6.443 10 0 IKAERO COc1cc(C[NH2+]CCCOC(C)C)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013721777 556290554 /nfs/dbraw/zinc/29/05/54/556290554.db2.gz UEXUKHXYRYNGDQ-UHFFFAOYSA-N 1 0 446.802 6.139 10 0 IKAERO CC(C)OCCC[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000013721631 556290560 /nfs/dbraw/zinc/29/05/60/556290560.db2.gz QAJLAYHCDDVNFW-UHFFFAOYSA-N 1 0 432.391 6.630 10 0 IKAERO CCOc1cc(C[NH2+]CCCOC(C)C)cc(Cl)c1OCc1ccccc1Cl ZINC000013721756 556290631 /nfs/dbraw/zinc/29/06/31/556290631.db2.gz KGBQVKIWKURHEU-UHFFFAOYSA-N 1 0 426.384 5.876 10 0 IKAERO CC(C)OCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013721696 556290687 /nfs/dbraw/zinc/29/06/87/556290687.db2.gz QVIRMJQOMQFYFQ-UHFFFAOYSA-N 1 0 426.782 5.586 10 0 IKAERO CCOc1cccc(C[NH2+]CCc2ccc(Cl)cc2)c1OCc1ccc(Cl)cc1 ZINC000013721530 556290712 /nfs/dbraw/zinc/29/07/12/556290712.db2.gz IZUZCEGINDCXPJ-UHFFFAOYSA-N 1 0 430.375 6.303 10 0 IKAERO COc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1ccc(C)cc1 ZINC000013722017 556290916 /nfs/dbraw/zinc/29/09/16/556290916.db2.gz AAWSZERBSFJIIZ-UHFFFAOYSA-N 1 0 436.390 5.250 10 0 IKAERO CCOc1cccc(C[NH2+]CCCOC(C)C)c1OCc1ccc(Cl)cc1Cl ZINC000013722149 556290970 /nfs/dbraw/zinc/29/09/70/556290970.db2.gz UPXPIXOVGWCIAG-UHFFFAOYSA-N 1 0 426.384 5.876 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc(Br)c1OCC ZINC000013723030 556291217 /nfs/dbraw/zinc/29/12/17/556291217.db2.gz JCWKYRBPKSJZCA-UHFFFAOYSA-N 1 0 447.200 5.886 10 0 IKAERO Clc1ccc(CC[NH2+]Cc2cccc(Oc3nnnn3-c3ccccc3)c2)c(Cl)c1 ZINC000013723375 556291588 /nfs/dbraw/zinc/29/15/88/556291588.db2.gz XNGNWGORDWGEBV-UHFFFAOYSA-N 1 0 440.334 5.094 10 0 IKAERO Clc1ccc(COc2ccc(Br)cc2C[NH2+]CCC2=CCCCC2)cc1 ZINC000013723587 556291820 /nfs/dbraw/zinc/29/18/20/556291820.db2.gz JRSPTLJYCCEDSQ-UHFFFAOYSA-N 1 0 434.805 6.662 10 0 IKAERO COc1cc(Br)cc(C[NH2+]CCC2=CCCCC2)c1OCc1ccccc1 ZINC000013724010 556291921 /nfs/dbraw/zinc/29/19/21/556291921.db2.gz ZCMBJKQHMRKUTD-UHFFFAOYSA-N 1 0 430.386 6.017 10 0 IKAERO COc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccc(F)cc1 ZINC000013723633 556291934 /nfs/dbraw/zinc/29/19/34/556291934.db2.gz KUDYPGMDCVVOOC-UHFFFAOYSA-N 1 0 448.376 6.156 10 0 IKAERO CCOc1cc(C[NH2+]CCC(C)C)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013724253 556292143 /nfs/dbraw/zinc/29/21/43/556292143.db2.gz OZSWUXSYFQPAHL-UHFFFAOYSA-N 1 0 430.803 6.760 10 0 IKAERO CCOc1cc(C[NH2+]CCC(C)C)cc(Br)c1OCc1ccccc1Cl ZINC000013724206 556292199 /nfs/dbraw/zinc/29/21/99/556292199.db2.gz NBAOSDMYFBKIIS-UHFFFAOYSA-N 1 0 440.809 6.216 10 0 IKAERO CC(C)CC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013724212 556292207 /nfs/dbraw/zinc/29/22/07/556292207.db2.gz LHWKBOWSQOYFER-UHFFFAOYSA-N 1 0 431.201 6.471 10 0 IKAERO C[C@@H](CCc1ccccc1)[NH2+]Cc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000013725428 556292443 /nfs/dbraw/zinc/29/24/43/556292443.db2.gz ZFDWYTRRMCPJLI-NRFANRHFSA-N 1 0 429.991 7.183 10 0 IKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013725820 556292758 /nfs/dbraw/zinc/29/27/58/556292758.db2.gz RZTQSEHPMVOMFS-SFHVURJKSA-N 1 0 427.947 6.178 10 0 IKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)ccc1OCc1ccc(F)cc1Cl ZINC000013726159 556292762 /nfs/dbraw/zinc/29/27/62/556292762.db2.gz XKCFPOOTNDLNBJ-SFHVURJKSA-N 1 0 427.947 6.178 10 0 IKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013725824 556292860 /nfs/dbraw/zinc/29/28/60/556292860.db2.gz RZTQSEHPMVOMFS-GOSISDBHSA-N 1 0 427.947 6.178 10 0 IKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013726817 556293598 /nfs/dbraw/zinc/29/35/98/556293598.db2.gz UZLSOGVXXVFRMB-OAQYLSRUSA-N 1 0 432.564 5.132 10 0 IKAERO CCOc1cc(C[NH2+]CCCCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013727008 556293637 /nfs/dbraw/zinc/29/36/37/556293637.db2.gz MBKKQCCSOUIRFZ-UHFFFAOYSA-N 1 0 446.802 5.877 10 0 IKAERO O=C1CCCN1CCC[NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000013728026 556294173 /nfs/dbraw/zinc/29/41/73/556294173.db2.gz UVUOQKDOUOFARF-UHFFFAOYSA-N 1 0 430.379 5.099 10 0 IKAERO CCOc1cccc(C[NH2+]C[C@H](O)c2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730110 556295086 /nfs/dbraw/zinc/29/50/86/556295086.db2.gz RXZORAURDUXJGL-QFIPXVFZSA-N 1 0 446.374 5.794 10 0 IKAERO Brc1ccc(-c2ccc(C[NH2+]CCc3ccccc3)o2)c(Br)c1 ZINC000013730648 556295407 /nfs/dbraw/zinc/29/54/07/556295407.db2.gz PNDKHPVMBTUJRP-UHFFFAOYSA-N 1 0 435.159 5.804 10 0 IKAERO C[C@H]([NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1)c1ccccc1 ZINC000013730636 556295500 /nfs/dbraw/zinc/29/55/00/556295500.db2.gz BCXNYEFMPXDMMN-ZDUSSCGKSA-N 1 0 435.159 6.322 10 0 IKAERO CCOc1cccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)c1OCc1ccc(Cl)cc1 ZINC000013731703 556296032 /nfs/dbraw/zinc/29/60/32/556296032.db2.gz OCXAORFVSOBHBF-UHFFFAOYSA-N 1 0 426.000 6.376 10 0 IKAERO COc1ccc(CC[NH2+]Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1 ZINC000010315623 556330945 /nfs/dbraw/zinc/33/09/45/556330945.db2.gz WWGMDMBXBWHZLB-UHFFFAOYSA-N 1 0 439.386 6.337 10 0 IKAERO COc1cc(Br)cc(C[NH2+][C@H](C)c2ccccc2)c1OCc1ccccc1 ZINC000010473883 556336004 /nfs/dbraw/zinc/33/60/04/556336004.db2.gz KSOZODYJXLPNNY-QGZVFWFLSA-N 1 0 426.354 5.888 10 0 IKAERO Cc1ccc(C[N@@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3cccc(C(F)(F)F)c3)C2)c(C)c1 ZINC000011870236 556368514 /nfs/dbraw/zinc/36/85/14/556368514.db2.gz HEOUCKQBOQHUMP-GGAORHGYSA-N 1 0 430.514 5.335 10 0 IKAERO O=C1CC[C@@H]2C[N@H+](C3C4CC5CC(C4)CC3C5)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1 ZINC000012040603 556390858 /nfs/dbraw/zinc/39/08/58/556390858.db2.gz CRAMUWDDWICWMJ-BRHPHVEVSA-N 1 0 446.557 5.343 10 0 IKAERO COc1cc(C[NH2+]Cc2cc3ccc(F)cc3nc2-c2ccsc2)cc(OC)c1OC ZINC000012078500 556398318 /nfs/dbraw/zinc/39/83/18/556398318.db2.gz SERYAZGODDCALY-UHFFFAOYSA-N 1 0 438.524 5.418 10 0 IKAERO c1ccc(C[NH+](Cc2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 ZINC000032106161 556529817 /nfs/dbraw/zinc/52/98/17/556529817.db2.gz BCPCSIZKWPCUMC-UHFFFAOYSA-N 1 0 439.602 7.681 10 0 IKAERO C[C@@H](C[N@H+](C)CCc1ccccc1)[C@](Cc1ccccc1)(OC(=O)C1CC1)c1ccccc1 ZINC000033717713 556567151 /nfs/dbraw/zinc/56/71/51/556567151.db2.gz XHHFHXFMUPLIHH-NGQVCNFZSA-N 1 0 441.615 5.888 10 0 IKAERO C(\c1ccccc1)=C1\CCC[C@H]2[C@@H](c3ccccc3)C3=C(CCCC3)O[C@]12[NH+]1CCCC1 ZINC000059606945 556803163 /nfs/dbraw/zinc/80/31/63/556803163.db2.gz IJXXRBRQXUPTCZ-GIDGLLQMSA-N 1 0 425.616 7.304 10 0 IKAERO Cc1ccc(Cl)cc1NC(=S)N(Cc1ccncc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000020395716 557013328 /nfs/dbraw/zinc/01/33/28/557013328.db2.gz RILOSJHPHONNMH-UHFFFAOYSA-N 1 0 431.049 5.552 10 0 IKAERO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936322 557052749 /nfs/dbraw/zinc/05/27/49/557052749.db2.gz XNTLMKAZKYAABJ-LJQANCHMSA-N 1 0 427.803 5.800 10 0 IKAERO CCOc1cc(C[NH2+]C[C@@H]2CCCN2CC)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936116 557052903 /nfs/dbraw/zinc/05/29/03/557052903.db2.gz BVILHXKDNNRKQC-FQEVSTJZSA-N 1 0 437.411 5.545 10 0 IKAERO CC[N@@H+]1CCC[C@H]1CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000022936168 557053072 /nfs/dbraw/zinc/05/30/72/557053072.db2.gz MWWBLAQEUGNGCL-FQEVSTJZSA-N 1 0 437.809 5.255 10 0 IKAERO C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)OC[N@@H+]2C1 ZINC000169682254 557209914 /nfs/dbraw/zinc/20/99/14/557209914.db2.gz GRMUAQMHJKQVFL-ZUAAYVRYSA-N 1 0 427.673 5.629 10 0 IKAERO C[C@H]1CC[C@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)OC[N@@H+]2C1 ZINC000169682256 557210263 /nfs/dbraw/zinc/21/02/63/557210263.db2.gz GRMUAQMHJKQVFL-YCDIWKDYSA-N 1 0 427.673 5.629 10 0 IKAERO CCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000010474013 557221084 /nfs/dbraw/zinc/22/10/84/557221084.db2.gz BECUMXHHARJIRH-UHFFFAOYSA-N 1 0 427.180 5.680 10 0 IKAERO CCOc1c(Br)cc(C[NH2+][C@@H](C)CCc2ccccc2)cc1Br ZINC000013726728 557388215 /nfs/dbraw/zinc/38/82/15/557388215.db2.gz RMAPOIDMXKICPT-AWEZNQCLSA-N 1 0 441.207 5.721 10 0 IKAERO COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@@H]3CCCC[N@@H+]31)OC(=O)CCc1ccc(cc1)O2 ZINC000004098778 560196150 /nfs/dbraw/zinc/19/61/50/560196150.db2.gz PXXNTAGJWPJAGM-VCOUNFBDSA-N 1 0 437.536 5.044 10 0 in-vitro IKAERO COc1ccc(-c2c(OC)cc3c(c2OC)[C@@H](C)[N@@H+](C)[C@@H](C)C3)c2cc(C)cc(OC)c12 ZINC000004654689 560198934 /nfs/dbraw/zinc/19/89/34/560198934.db2.gz PMARDQMILVWQBL-DLBZAZTESA-N 1 0 435.564 5.787 10 0 in-vitro IKAERO COc1ccc2c(c1)OC[C@@H](c1ccccc1)[C@@H]2c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000001719402 562924521 /nfs/dbraw/zinc/92/45/21/562924521.db2.gz SKXCQODDFFKXHF-XTEPFMGCSA-N 1 0 429.560 5.478 10 0 IKAERO Clc1ccc([C@@](c2ccccc2)(c2ccc(C[NH+]3CCCC3)cc2)n2ccnc2)cc1 ZINC000028604070 563059664 /nfs/dbraw/zinc/05/96/64/563059664.db2.gz IAQQCLOGRBFIBC-HHHXNRCGSA-N 1 0 427.979 5.973 10 0 IKAERO Clc1ccc([C@](c2ccccc2)(c2ccc(C[NH+]3CCCC3)cc2)n2ccnc2)cc1 ZINC000028604072 563059669 /nfs/dbraw/zinc/05/96/69/563059669.db2.gz IAQQCLOGRBFIBC-MHZLTWQESA-N 1 0 427.979 5.973 10 0 IKAERO Cc1cc(-c2ccccc2)cc2nnc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nc12 ZINC000028702703 563061576 /nfs/dbraw/zinc/06/15/76/563061576.db2.gz ZUMICAGHFTUJTI-UHFFFAOYSA-N 1 0 425.536 5.218 10 0 IKAERO Cc1cccc(C)c1-c1ccc2nc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nnc2c1 ZINC000028702758 563061593 /nfs/dbraw/zinc/06/15/93/563061593.db2.gz FHBKZYNVNRKEKF-UHFFFAOYSA-N 1 0 439.563 5.527 10 0 IKAERO CCCN[C@H](c1c(Cl)cccc1Cl)[C@H]([NH2+]CCC)c1c(Cl)cccc1Cl ZINC000028764736 563064037 /nfs/dbraw/zinc/06/40/37/563064037.db2.gz ACPHZMSCUDSHAY-WOJBJXKFSA-N 1 0 434.238 7.082 10 0 IKAERO Clc1ccc(-c2ccccc2C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000583653039 568860130 /nfs/dbraw/zinc/86/01/30/568860130.db2.gz ZLZZDRZVAMZULG-UHFFFAOYSA-N 1 0 431.794 6.636 10 0 IKAERO CC(C)[N@H+](CCCNC(=O)Cn1c(-c2cccs2)cc2ccccc21)Cc1ccccc1 ZINC000064816494 568964199 /nfs/dbraw/zinc/96/41/99/568964199.db2.gz CQXKBOACOWWOOE-UHFFFAOYSA-N 1 0 445.632 5.787 10 0 IKAERO Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)CC1 ZINC000020240727 569357774 /nfs/dbraw/zinc/35/77/74/569357774.db2.gz ZBMQUQGREQNQLC-GSHUGGBRSA-N 1 0 444.019 5.456 10 0 IKAERO Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)CC1 ZINC000009731718 569564660 /nfs/dbraw/zinc/56/46/60/569564660.db2.gz ZBMQUQGREQNQLC-PNLZDCPESA-N 1 0 444.019 5.456 10 0 IKAERO c1ccc(C(CC[NH+]2CCN(c3cccnn3)CC2)(c2ccccc2)c2ccccc2)cc1 ZINC000031575637 132226237 /nfs/dbraw/zinc/22/62/37/132226237.db2.gz DSDCLCMGEAPCMA-UHFFFAOYSA-N 1 0 434.587 5.023 10 0 IKAERO Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000005934385 132275718 /nfs/dbraw/zinc/27/57/18/132275718.db2.gz FMWVCTJKLAVRPB-MUUNZHRXSA-N 1 0 428.576 5.409 10 0 in-vivo IKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]CCc1ccccc1F ZINC000020929761 520289173 /nfs/dbraw/zinc/28/91/73/520289173.db2.gz ZVYRYOYCVYWOJA-UHFFFAOYSA-N 1 0 445.170 5.472 10 0 IKAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccc(F)cc2)cc1Br ZINC000020926856 520290907 /nfs/dbraw/zinc/29/09/07/520290907.db2.gz XOCZUEUBJFFGDZ-UHFFFAOYSA-N 1 0 445.170 5.472 10 0 IKAERO CCCOc1c(Br)cc(C[NH2+]Cc2ccc(F)cc2)cc1Br ZINC000020926868 520292378 /nfs/dbraw/zinc/29/23/78/520292378.db2.gz AFTPFPVCXSXNPB-UHFFFAOYSA-N 1 0 431.143 5.429 10 0 IKAERO CCCOc1c(Br)cc(C[NH2+]Cc2ccccc2OC)cc1Br ZINC000020927010 520292559 /nfs/dbraw/zinc/29/25/59/520292559.db2.gz QBQGPSZIUCKYHL-UHFFFAOYSA-N 1 0 443.179 5.299 10 0 IKAERO CCN(CC)CC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000020876521 520688218 /nfs/dbraw/zinc/68/82/18/520688218.db2.gz HQCYMZOCAUZAQW-UHFFFAOYSA-N 1 0 425.798 5.113 10 0 IKAERO CCCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000020876316 520691061 /nfs/dbraw/zinc/69/10/61/520691061.db2.gz FNOWIHBGUJJFNN-UHFFFAOYSA-N 1 0 447.200 6.233 10 0 IKAERO CCOc1cc(C[NH2+]C2CCCCC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874671 520709107 /nfs/dbraw/zinc/70/91/07/520709107.db2.gz DDTPPHYHXPUXLK-UHFFFAOYSA-N 1 0 432.402 6.158 10 0 IKAERO CCOc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874711 520724117 /nfs/dbraw/zinc/72/41/17/520724117.db2.gz DEFXIZSFGXIZRZ-UHFFFAOYSA-N 1 0 446.410 6.087 10 0 IKAERO CCOc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc(C)cc1 ZINC000020874285 520729008 /nfs/dbraw/zinc/72/90/08/520729008.db2.gz YDEUEHNPUZCRID-TWKXOSKUSA-N 1 0 433.636 6.667 10 0 IKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCCC)c(Br)c1 ZINC000020927003 520758565 /nfs/dbraw/zinc/75/85/65/520758565.db2.gz ACGDPCUFCIJQRQ-UHFFFAOYSA-N 1 0 437.216 5.297 10 0 IKAERO CC[C@@H](C)[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000020876349 522227778 /nfs/dbraw/zinc/22/77/78/522227778.db2.gz MNPMGZPSZMCWML-GFCCVEGCSA-N 1 0 447.200 6.232 10 0 IKAERO COc1cc(C[NH2+]C(C)(C)CC(C)(C)C)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873903 522438517 /nfs/dbraw/zinc/43/85/17/522438517.db2.gz OTLCXSAYBRVTST-UHFFFAOYSA-N 1 0 448.445 6.650 10 0 IKAERO COc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873904 522445738 /nfs/dbraw/zinc/44/57/38/522445738.db2.gz CTYZHQZVZBCQAP-UHFFFAOYSA-N 1 0 446.429 6.548 10 0 IKAERO COc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873815 522475070 /nfs/dbraw/zinc/47/50/70/522475070.db2.gz AJUULLLLTGXFLI-SFHVURJKSA-N 1 0 440.381 6.196 10 0 IKAERO COc1cc(OC[C@@H]2C[N@H+](C)CC[C@@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 ZINC000079162771 522891646 /nfs/dbraw/zinc/89/16/46/522891646.db2.gz GVRONNVSYJRJGV-WIOPSUGQSA-N 1 0 435.539 5.528 10 0 IKAERO COc1ccc(CC[NH2+]Cc2cc(Cl)ccc2OCc2ccc(C)cc2)cc1OC ZINC000020875118 523975651 /nfs/dbraw/zinc/97/56/51/523975651.db2.gz CLIAOARNJFIRTD-UHFFFAOYSA-N 1 0 425.956 5.577 10 0 IKAERO COc1ccccc1CN(C(=S)Nc1cccc(C)c1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000017094596 524425719 /nfs/dbraw/zinc/42/57/19/524425719.db2.gz VGMZUTKGILGHFJ-UHFFFAOYSA-N 1 0 425.642 5.512 10 0 IKAERO COc1ccccc1NC(=O)c1cc2cc(C3(O)CC[NH+](CC(C)(C)C)CC3)ccc2o1 ZINC000012278732 524626344 /nfs/dbraw/zinc/62/63/44/524626344.db2.gz BQBPIMWCPDJYBR-UHFFFAOYSA-N 1 0 436.552 5.023 10 0 IKAERO COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CC[N@@H+]1CC(=O)Nc1cccc2ccccc21 ZINC000035167477 524764894 /nfs/dbraw/zinc/76/48/94/524764894.db2.gz DWOZTHQLQITVLA-LBNPDIFZSA-N 1 0 444.575 5.155 10 0 IKAERO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCC[N@H+](Cc2ccsc2)C1 ZINC000020910248 525006328 /nfs/dbraw/zinc/00/63/28/525006328.db2.gz RSGMCRHSCRLRKT-QFIPXVFZSA-N 1 0 426.589 5.955 10 0 IKAERO C[C@]12CC3CC([NH2+]Cc4ccc(-c5ccc(Br)cc5Cl)o4)(C1)C[C@@](C)(C3)C2 ZINC000020875600 525341764 /nfs/dbraw/zinc/34/17/64/525341764.db2.gz YMHHURJAJOPCDT-TURSSXEVSA-N 1 0 448.832 7.201 10 0 IKAERO Cc1c(C[NH2+]C[C@H](O)c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000020476807 525724546 /nfs/dbraw/zinc/72/45/46/525724546.db2.gz PQOYPYUFKSFJJZ-VWLOTQADSA-N 1 0 439.386 6.128 10 0 IKAERO Cc1ccsc1C[N@@H+]1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2C)C1 ZINC000020780279 525846058 /nfs/dbraw/zinc/84/60/58/525846058.db2.gz COZXDQOUEBMZEG-QFIPXVFZSA-N 1 0 440.616 6.264 10 0 IKAERO Cc1cc(-c2ccc(C[NH2+]C34CC5C[C@@](C)(C3)C[C@](C)(C5)C4)o2)ccc1Br ZINC000020875741 526039822 /nfs/dbraw/zinc/03/98/22/526039822.db2.gz LMUBIQUGWIZPAP-MDQWUCQQSA-N 1 0 428.414 6.856 10 0 IKAERO COc1ccc(Cl)c(NC(=S)N(Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1 ZINC000005945330 556070087 /nfs/dbraw/zinc/07/00/87/556070087.db2.gz UTOUAHKCFPWMAU-UHFFFAOYSA-N 1 0 447.048 5.252 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)cc(Cl)c1OCc1ccccc1 ZINC000013718851 556288272 /nfs/dbraw/zinc/28/82/72/556288272.db2.gz MQRZCDWOKJXZHC-UHFFFAOYSA-N 1 0 425.956 5.659 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1cc(Cl)c(OCc2ccccc2F)c(OC)c1 ZINC000013718898 556288619 /nfs/dbraw/zinc/28/86/19/556288619.db2.gz ZNIZWXFTUUJITE-UHFFFAOYSA-N 1 0 429.919 5.408 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1cc(Cl)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000013719281 556288661 /nfs/dbraw/zinc/28/86/61/556288661.db2.gz WIRRRFVDFWERNI-UHFFFAOYSA-N 1 0 425.956 5.577 10 0 IKAERO CCCCOCCC[NH2+]Cc1cc(Cl)c(OCc2ccccc2Cl)c(OCC)c1 ZINC000013719735 556289017 /nfs/dbraw/zinc/28/90/17/556289017.db2.gz AYRKNMPJLLDWDJ-UHFFFAOYSA-N 1 0 440.411 6.268 10 0 IKAERO CCCCOCCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013720208 556289412 /nfs/dbraw/zinc/28/94/12/556289412.db2.gz KKCYYGQXFKJKOQ-UHFFFAOYSA-N 1 0 445.195 5.768 10 0 IKAERO COc1ccccc1C[NH2+]Cc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1 ZINC000013720459 556289759 /nfs/dbraw/zinc/28/97/59/556289759.db2.gz XITLDOZDKFETFM-UHFFFAOYSA-N 1 0 432.347 5.879 10 0 IKAERO COc1ccccc1C[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000013720776 556289769 /nfs/dbraw/zinc/28/97/69/556289769.db2.gz NNLYLNNCOQMYNF-UHFFFAOYSA-N 1 0 446.772 5.980 10 0 IKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013721407 556290195 /nfs/dbraw/zinc/29/01/95/556290195.db2.gz DSXPVMSHBZSYJG-UHFFFAOYSA-N 1 0 430.375 6.222 10 0 IKAERO CCOc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1ccccc1 ZINC000013721690 556290691 /nfs/dbraw/zinc/29/06/91/556290691.db2.gz FYEJKAJUUMZKJR-UHFFFAOYSA-N 1 0 436.390 5.332 10 0 IKAERO CC(C)OCCC[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013722161 556290953 /nfs/dbraw/zinc/29/09/53/556290953.db2.gz VTZATVLUNJNGLW-UHFFFAOYSA-N 1 0 431.168 5.376 10 0 IKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1ccccc1F ZINC000013722831 556291266 /nfs/dbraw/zinc/29/12/66/556291266.db2.gz NSHXCSIKMZVWDE-UHFFFAOYSA-N 1 0 434.338 6.052 10 0 IKAERO Clc1ccc(CC[NH2+]Cc2c(OCc3ccccc3)ccc3ccccc32)c(Cl)c1 ZINC000013722803 556291277 /nfs/dbraw/zinc/29/12/77/556291277.db2.gz SZSLSRSJLMSFEM-UHFFFAOYSA-N 1 0 436.382 7.058 10 0 IKAERO CCOc1cccc(C[NH2+]CCc2ccc(Cl)cc2Cl)c1OCc1ccccc1F ZINC000013723390 556291539 /nfs/dbraw/zinc/29/15/39/556291539.db2.gz XUABSBZBVZOWAS-UHFFFAOYSA-N 1 0 448.365 6.443 10 0 IKAERO Cc1cc(-c2ccc(C[NH2+]CCc3ccc(Cl)cc3Cl)o2)ccc1Br ZINC000013723260 556291565 /nfs/dbraw/zinc/29/15/65/556291565.db2.gz XUEMAFUEMSQJIT-UHFFFAOYSA-N 1 0 439.180 6.657 10 0 IKAERO CCOc1cc(C[NH2+]CCC2=CCCCC2)cc(Cl)c1OCc1ccccc1Cl ZINC000013723648 556291876 /nfs/dbraw/zinc/29/18/76/556291876.db2.gz ZKOQOOLUGCOMOR-UHFFFAOYSA-N 1 0 434.407 6.951 10 0 IKAERO COc1cc(C[NH2+]CCC(C)C)cc(Br)c1OCc1ccccc1Cl ZINC000013724121 556292165 /nfs/dbraw/zinc/29/21/65/556292165.db2.gz NHXCQLYURUFKKA-UHFFFAOYSA-N 1 0 426.782 5.826 10 0 IKAERO COc1cccc(C[NH2+][C@@H](C)CCc2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000013725404 556292472 /nfs/dbraw/zinc/29/24/72/556292472.db2.gz NASGICZVETVVEZ-SFHVURJKSA-N 1 0 444.402 6.692 10 0 IKAERO C[C@@H](CCc1ccccc1)[NH2+]Cc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000013725681 556292542 /nfs/dbraw/zinc/29/25/42/556292542.db2.gz UABCMRFRKLOQEY-SFHVURJKSA-N 1 0 442.372 6.278 10 0 IKAERO CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013725775 556292817 /nfs/dbraw/zinc/29/28/17/556292817.db2.gz PDVVHMKPPYAXRP-LJQANCHMSA-N 1 0 441.974 6.568 10 0 IKAERO C[C@H](CCc1ccccc1)[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000013725865 556292850 /nfs/dbraw/zinc/29/28/50/556292850.db2.gz UKSPMJFYSUFCRK-QGZVFWFLSA-N 1 0 448.821 7.337 10 0 IKAERO COc1cc(C[NH2+]CCCCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013727025 556293535 /nfs/dbraw/zinc/29/35/35/556293535.db2.gz WJHLFMMJPKDCCG-UHFFFAOYSA-N 1 0 432.775 5.487 10 0 IKAERO Cc1c(C[NH2+]CCCN2CCCC2=O)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000013728029 556294279 /nfs/dbraw/zinc/29/42/79/556294279.db2.gz VNIZAPXWSGPGOY-UHFFFAOYSA-N 1 0 444.406 5.407 10 0 IKAERO CCOc1cccc(C[NH2+]C[C@@H](O)c2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730106 556295233 /nfs/dbraw/zinc/29/52/33/556295233.db2.gz RXZORAURDUXJGL-JOCHJYFZSA-N 1 0 446.374 5.794 10 0 IKAERO CCOc1cccc(C[NH2+]C2C3CC4CC(C3)CC2C4)c1OCc1ccccc1Cl ZINC000013731713 556296105 /nfs/dbraw/zinc/29/61/05/556296105.db2.gz FISPWJNAFXZLEO-UHFFFAOYSA-N 1 0 426.000 6.232 10 0 IKAERO CCOc1cccc(C[NH2+]C2C3CC4CC(C3)CC2C4)c1OCc1ccc(Cl)cc1 ZINC000013731706 556296144 /nfs/dbraw/zinc/29/61/44/556296144.db2.gz RNYQGXFTCDSTPM-UHFFFAOYSA-N 1 0 426.000 6.232 10 0 IKAERO Cc1c(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c2ccccc2n1Cc1ccccc1Cl ZINC000010315491 556330352 /nfs/dbraw/zinc/33/03/52/556330352.db2.gz SDAVQQXNMOFLPS-NCMSXQFYSA-N 1 0 447.066 7.490 10 0 IKAERO COc1cc(Cl)cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c1OCc1ccccc1 ZINC000010436607 556334530 /nfs/dbraw/zinc/33/45/30/556334530.db2.gz IBBYHBLCUVYXJD-WXIHSGNDSA-N 1 0 440.027 6.766 10 0 IKAERO COc1ccc(CC[NH2+]Cc2ccc(OCc3ccccc3)c(Br)c2)cc1 ZINC000010475200 556335827 /nfs/dbraw/zinc/33/58/27/556335827.db2.gz SVJPYINQDJDSLZ-UHFFFAOYSA-N 1 0 426.354 5.369 10 0 IKAERO COc1cc(Br)cc(C[NH2+][C@@H](C)c2ccccc2)c1OCc1ccccc1 ZINC000010473880 556335856 /nfs/dbraw/zinc/33/58/56/556335856.db2.gz KSOZODYJXLPNNY-KRWDZBQOSA-N 1 0 426.354 5.888 10 0 IKAERO Brc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)ccc1OCc1ccccc1 ZINC000010474971 556335869 /nfs/dbraw/zinc/33/58/69/556335869.db2.gz SNAZZDCONGZWNF-UHFFFAOYSA-N 1 0 426.310 5.047 10 0 IKAERO COc1ccc(C[NH2+]Cc2cc(Br)cc(OC)c2OCc2ccccc2)cc1 ZINC000010475394 556335917 /nfs/dbraw/zinc/33/59/17/556335917.db2.gz OATPCTJOQBCPHQ-UHFFFAOYSA-N 1 0 442.353 5.335 10 0 IKAERO Cc1ccc(NC(=S)N(Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1Cl ZINC000017097333 556661418 /nfs/dbraw/zinc/66/14/18/556661418.db2.gz VMAZKLBCEWKCTK-UHFFFAOYSA-N 1 0 431.049 5.552 10 0 IKAERO Cc1ccc(NC(=S)N(Cc2ccc(F)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)c(C)c1 ZINC000020357037 557011030 /nfs/dbraw/zinc/01/10/30/557011030.db2.gz RCBOCRFUBSBHRA-UHFFFAOYSA-N 1 0 427.633 5.951 10 0 IKAERO CCN1CCC[C@@H]1C[NH2+]Cc1c(C)n(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000022936882 557053003 /nfs/dbraw/zinc/05/30/03/557053003.db2.gz GSYFIFFYTWWYDT-HXUWFJFHSA-N 1 0 430.423 5.879 10 0 IKAERO CCN1CCC[C@@H]1C[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000022936065 557053037 /nfs/dbraw/zinc/05/30/37/557053037.db2.gz YYXGXBNTMHHICC-OAQYLSRUSA-N 1 0 443.418 6.300 10 0 IKAERO CCOc1c(Br)cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1Br ZINC000010436547 557220623 /nfs/dbraw/zinc/22/06/23/557220623.db2.gz YNUZINGYYCLRHH-UHFFFAOYSA-N 1 0 443.223 5.669 10 0 IKAERO COc1ccc2c(c1)CC[C@@H](c1ccccc1)[C@H]2c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000013780524 563006401 /nfs/dbraw/zinc/00/64/01/563006401.db2.gz NAPIZYZVKMASNP-LMSSTIIKSA-N 1 0 427.588 6.032 10 0 IKAERO O=C(OCC[NH+]1CCCCCC1)C1(Cc2ccccc2)c2ccccc2-c2ccccc21 ZINC000013864175 563013533 /nfs/dbraw/zinc/01/35/33/563013533.db2.gz WVCISITWPPKHFK-UHFFFAOYSA-N 1 0 425.572 5.615 10 0 IKAERO CN(C(=O)Cc1ccccc1)C1CC[NH+](CCC(c2ccccc2)c2ccccc2)CC1 ZINC000028351643 563053198 /nfs/dbraw/zinc/05/31/98/563053198.db2.gz HTMHLBGJBTZBCX-UHFFFAOYSA-N 1 0 426.604 5.374 10 0 IKAERO COc1cc(N[C@@H](C)CCC[NH3+])c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1 ZINC000029338122 563078232 /nfs/dbraw/zinc/07/82/32/563078232.db2.gz NFJRZYIWFZYFNU-HNNXBMFYSA-N 1 0 433.474 5.902 10 0 IKAERO COCCC[N@@H+](Cc1ccsc1)Cc1ccc(C(O)(c2ccccc2)c2ccccc2)o1 ZINC000036202892 568972496 /nfs/dbraw/zinc/97/24/96/568972496.db2.gz XDJBBMHTCVLLEC-UHFFFAOYSA-N 1 0 447.600 5.664 10 0 IKAERO O=C(Nc1ccc(F)c(Cl)c1)c1cnn(-c2ccc(Cl)cc2)c1C1CC[NH2+]CC1 ZINC000009227264 569513410 /nfs/dbraw/zinc/51/34/10/569513410.db2.gz BYARGNUMJBGDTQ-UHFFFAOYSA-N 1 0 433.314 5.038 10 0 IKAERO CC(C)(C)CC(C)(C)[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000020876531 518629529 /nfs/dbraw/zinc/62/95/29/518629529.db2.gz GAODTTGEIGECII-UHFFFAOYSA-N 1 0 438.837 6.986 10 0 IKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]C1CCCCCCC1 ZINC000020929830 520289027 /nfs/dbraw/zinc/28/90/27/520289027.db2.gz YSOSFNORPQZMLW-UHFFFAOYSA-N 1 0 433.228 6.203 10 0 IKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]C(C)(C)CC(C)(C)C ZINC000020929825 520289802 /nfs/dbraw/zinc/28/98/02/520289802.db2.gz VWSANCUOTNYEQK-UHFFFAOYSA-N 1 0 435.244 6.305 10 0 IKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+][C@H](C)c1ccccc1 ZINC000020929618 520290026 /nfs/dbraw/zinc/29/00/26/520290026.db2.gz WXCVNDMPQGENKA-CYBMUJFWSA-N 1 0 427.180 5.851 10 0 IKAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc1OC ZINC000020933086 520290375 /nfs/dbraw/zinc/29/03/75/520290375.db2.gz WFEICISIHOQRGB-UHFFFAOYSA-N 1 0 447.200 5.886 10 0 IKAERO CCOc1cc(C[NH2+]Cc2ccccc2Cl)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874826 520724322 /nfs/dbraw/zinc/72/43/22/520724322.db2.gz RHQTXMIDMSUSAV-UHFFFAOYSA-N 1 0 430.375 6.569 10 0 IKAERO COc1c(Br)cc(C[NH2+][C@H](C)CCc2ccccc2)cc1Br ZINC000020927507 521775696 /nfs/dbraw/zinc/77/56/96/521775696.db2.gz CXUADDUQWDRHOB-CYBMUJFWSA-N 1 0 427.180 5.331 10 0 IKAERO COc1cc(Br)cc(C[NH2+]CCc2ccc(F)cc2)c1OCc1ccccc1 ZINC000020476770 522027275 /nfs/dbraw/zinc/02/72/75/522027275.db2.gz RCEHCDDXUYMOGY-UHFFFAOYSA-N 1 0 444.344 5.508 10 0 IKAERO COc1cc(C[NH2+]CCc2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873825 522457029 /nfs/dbraw/zinc/45/70/29/522457029.db2.gz MUPSIBYAUNUVBA-UHFFFAOYSA-N 1 0 440.381 5.677 10 0 IKAERO COc1cc(C[NH2+][C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873817 522483974 /nfs/dbraw/zinc/48/39/74/522483974.db2.gz AJUULLLLTGXFLI-GOSISDBHSA-N 1 0 440.381 6.196 10 0 IKAERO COc1ccc(C(=O)Nc2ccc(N3CCC([NH2+][C@H](C)c4cccs4)CC3)cc2)cc1 ZINC000012454043 523752134 /nfs/dbraw/zinc/75/21/34/523752134.db2.gz HNXJCOTYRMFJIW-GOSISDBHSA-N 1 0 435.593 5.329 10 0 IKAERO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2cc(C)ccc2C)CC2CC2)o1 ZINC000035845016 524414352 /nfs/dbraw/zinc/41/43/52/524414352.db2.gz CSOVXIUDEVQTOC-UHFFFAOYSA-N 1 0 444.619 5.688 10 0 IKAERO Cc1ccc(COc2ccc3ccccc3c2C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1 ZINC000020874157 524630148 /nfs/dbraw/zinc/63/01/48/524630148.db2.gz JJKOMTQJEMRGLJ-MHAVDWKJSA-N 1 0 439.643 7.566 10 0 IKAERO C[C@H]([NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1)c1ccccc1 ZINC000020876425 525446984 /nfs/dbraw/zinc/44/69/84/525446984.db2.gz MTFKEKAIKBUKBB-INIZCTEOSA-N 1 0 430.773 6.532 10 0 IKAERO CSCCC[NH2+]C1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1 ZINC000011911359 525478144 /nfs/dbraw/zinc/47/81/44/525478144.db2.gz ZUGYBEGQOTVNAA-UHFFFAOYSA-N 1 0 439.669 5.350 10 0 IKAERO Cc1c(C[NH2+]CCc2ccccc2F)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000020476737 525725862 /nfs/dbraw/zinc/72/58/62/525725862.db2.gz GMHJAUBBHPXDKP-UHFFFAOYSA-N 1 0 441.377 6.776 10 0 IKAERO Cc1c(C[NH2+]C[C@@H](O)c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000020476805 525726202 /nfs/dbraw/zinc/72/62/02/525726202.db2.gz PQOYPYUFKSFJJZ-RUZDIDTESA-N 1 0 439.386 6.128 10 0 IKAERO Clc1cc(Br)ccc1-c1ccc(C[NH2+]CCc2c[nH]c3ccccc23)o1 ZINC000020875691 526924289 /nfs/dbraw/zinc/92/42/89/526924289.db2.gz HZOXORDZPJSZEV-UHFFFAOYSA-N 1 0 429.745 6.176 10 0 IKAERO Clc1ccc(COc2ccc(C[NH2+]C3CCCCCCC3)cc2Br)cc1 ZINC000020876533 526951440 /nfs/dbraw/zinc/95/14/40/526951440.db2.gz GYGZQKOEIPBABO-UHFFFAOYSA-N 1 0 436.821 6.884 10 0 IKAERO Cc1nc2ccccc2nc1C[N@@H+]1CCC[C@@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 ZINC000012206518 527172056 /nfs/dbraw/zinc/17/20/56/527172056.db2.gz KMRNGYPSQYNEDI-HXUWFJFHSA-N 1 0 426.520 5.049 10 0 IKAERO O=C(Nc1ccc(N2CCC([NH2+]C3(c4ccccc4)CC3)CC2)cc1)c1ccccc1F ZINC000012190127 527221586 /nfs/dbraw/zinc/22/15/86/527221586.db2.gz INJIFHPEECJUBT-UHFFFAOYSA-N 1 0 429.539 5.326 10 0 IKAERO O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CC[NH+](Cc2cccc3cccnc32)CC1 ZINC000012712219 527308952 /nfs/dbraw/zinc/30/89/52/527308952.db2.gz BXCBLOYOHSTDKR-UHFFFAOYSA-N 1 0 439.534 5.892 10 0 IKAERO O[C@@H](C[NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1ccccc1 ZINC000020476801 527653229 /nfs/dbraw/zinc/65/32/29/527653229.db2.gz COPMMIDZJFWNBZ-DEOSSOPVSA-N 1 0 425.359 5.820 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1 ZINC000013718767 556288321 /nfs/dbraw/zinc/28/83/21/556288321.db2.gz OXTJYDCTLUGJFY-UHFFFAOYSA-N 1 0 426.354 5.369 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000013719070 556288621 /nfs/dbraw/zinc/28/86/21/556288621.db2.gz CZFJCBSIFDZUGD-UHFFFAOYSA-N 1 0 446.374 5.922 10 0 IKAERO CCCCOCCC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000013719756 556289005 /nfs/dbraw/zinc/28/90/05/556289005.db2.gz IPMOXLSLTJNERR-UHFFFAOYSA-N 1 0 426.384 5.877 10 0 IKAERO CCCCOCCC[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000013719572 556289013 /nfs/dbraw/zinc/28/90/13/556289013.db2.gz KPXDNEKTOUSMRI-UHFFFAOYSA-N 1 0 446.418 7.022 10 0 IKAERO CCOc1cc(C[NH2+]Cc2ccccc2OC)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013720445 556289349 /nfs/dbraw/zinc/28/93/49/556289349.db2.gz MAZVNGKIJVKOJL-UHFFFAOYSA-N 1 0 429.919 5.755 10 0 IKAERO CCOc1cc(C[NH2+]Cc2ccccc2OC)cc(Cl)c1OCc1ccccc1Cl ZINC000013720437 556289399 /nfs/dbraw/zinc/28/93/99/556289399.db2.gz MSTMJQMQALHDDQ-UHFFFAOYSA-N 1 0 446.374 6.270 10 0 IKAERO CCOc1cc(C[NH2+]Cc2ccccc2OC)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013720744 556289677 /nfs/dbraw/zinc/28/96/77/556289677.db2.gz CAINUBKYSVJOCG-UHFFFAOYSA-N 1 0 425.956 5.925 10 0 IKAERO COc1ccccc1C[NH2+]Cc1c(C)n(Cc2ccc(Cl)cc2Cl)c2ccccc21 ZINC000013720801 556289917 /nfs/dbraw/zinc/28/99/17/556289917.db2.gz BEUBCZSGXFFMKJ-UHFFFAOYSA-N 1 0 439.386 6.603 10 0 IKAERO Fc1ccccc1COc1ccc(Br)cc1C[NH2+]CCc1ccc(Cl)cc1 ZINC000013721069 556290033 /nfs/dbraw/zinc/29/00/33/556290033.db2.gz IFELYVREXIHYFE-UHFFFAOYSA-N 1 0 448.763 6.153 10 0 IKAERO Clc1ccc(CC[NH2+]Cc2ccc(OCc3ccccc3)c(Br)c2)cc1 ZINC000013721488 556290311 /nfs/dbraw/zinc/29/03/11/556290311.db2.gz JASARTCNXJMUOA-UHFFFAOYSA-N 1 0 430.773 6.014 10 0 IKAERO Clc1ccc(CC[NH2+]Cc2ccc(-c3ccc(Br)cc3Cl)o2)cc1 ZINC000013721413 556290316 /nfs/dbraw/zinc/29/03/16/556290316.db2.gz RAKGKSRHGWKQBL-UHFFFAOYSA-N 1 0 425.153 6.348 10 0 IKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)ccc1OCc1c(F)cccc1Cl ZINC000013721252 556290327 /nfs/dbraw/zinc/29/03/27/556290327.db2.gz GDBNIGYQAZLYHK-UHFFFAOYSA-N 1 0 434.338 6.052 10 0 IKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1ccc(C)cc1 ZINC000013723079 556291322 /nfs/dbraw/zinc/29/13/22/556291322.db2.gz QXCFLTBSUIZPLT-UHFFFAOYSA-N 1 0 430.375 6.222 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1ccc(C)cc1 ZINC000013723228 556291487 /nfs/dbraw/zinc/29/14/87/556291487.db2.gz HHPYCRYBDKFENA-UHFFFAOYSA-N 1 0 444.402 6.612 10 0 IKAERO Cc1cc(Br)ccc1-c1ccc(C[NH2+]CCc2ccc(Cl)cc2Cl)o1 ZINC000013723265 556291576 /nfs/dbraw/zinc/29/15/76/556291576.db2.gz NLQBMYBUZJTWIV-UHFFFAOYSA-N 1 0 439.180 6.657 10 0 IKAERO COc1cc(C[NH2+]CCC2=CCCCC2)cc(Br)c1OCc1ccccc1F ZINC000013723639 556291848 /nfs/dbraw/zinc/29/18/48/556291848.db2.gz JUNJOOARAABCPE-UHFFFAOYSA-N 1 0 448.376 6.156 10 0 IKAERO CCC(C)(C)[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000013724624 556292176 /nfs/dbraw/zinc/29/21/76/556292176.db2.gz BMMRJFWNOFGRDJ-UHFFFAOYSA-N 1 0 426.782 5.968 10 0 IKAERO CCOc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013726556 556293103 /nfs/dbraw/zinc/29/31/03/556293103.db2.gz VANRXQSRABIRHO-OAQYLSRUSA-N 1 0 438.011 6.737 10 0 IKAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+][C@@H](C)CCc2ccccc2)cc1 ZINC000013726536 556293109 /nfs/dbraw/zinc/29/31/09/556293109.db2.gz ACUWYVUPQUMCPI-FQEVSTJZSA-N 1 0 438.409 6.447 10 0 IKAERO Cc1ccc(COc2c(Cl)cc(Cl)cc2C[NH2+][C@H](C)CCc2ccccc2)cc1 ZINC000013726509 556293243 /nfs/dbraw/zinc/29/32/43/556293243.db2.gz WGOZQVATGUSFFE-LJQANCHMSA-N 1 0 428.403 6.992 10 0 IKAERO Cc1ccc(COc2c(Cl)cc(Cl)cc2C[NH2+][C@@H](C)CCc2ccccc2)cc1 ZINC000013726506 556293308 /nfs/dbraw/zinc/29/33/08/556293308.db2.gz WGOZQVATGUSFFE-IBGZPJMESA-N 1 0 428.403 6.992 10 0 IKAERO C[C@]12CC3CC([NH2+]Cc4cccc(Oc5nnnn5-c5ccccc5)c4)(C1)C[C@@](C)(C3)C2 ZINC000013729534 556294475 /nfs/dbraw/zinc/29/44/75/556294475.db2.gz RMODBOZVLMHVMN-FMLGTGLNSA-N 1 0 429.568 5.293 10 0 IKAERO CCOc1cccc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)c1OCc1ccccc1F ZINC000013729884 556294861 /nfs/dbraw/zinc/29/48/61/556294861.db2.gz KUZULSFQYPXEFU-ZBZKZAQZSA-N 1 0 437.599 6.642 10 0 IKAERO CCOc1cccc(C[NH2+]Cc2ccc(OC)cc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730136 556295197 /nfs/dbraw/zinc/29/51/97/556295197.db2.gz CIFFESQCESBVAE-UHFFFAOYSA-N 1 0 446.374 6.270 10 0 IKAERO CCOc1cccc(C[NH2+]CCc2ccc(OC)cc2)c1OCc1ccc(Cl)cc1 ZINC000013730207 556295242 /nfs/dbraw/zinc/29/52/42/556295242.db2.gz OTMQGYJQWXZNHE-UHFFFAOYSA-N 1 0 425.956 5.659 10 0 IKAERO CCOc1cccc(C[NH2+]C(C)(C)CC(C)(C)C)c1OCc1ccc(Cl)cc1Cl ZINC000013730123 556295263 /nfs/dbraw/zinc/29/52/63/556295263.db2.gz QJPQNXBHTQOMGG-UHFFFAOYSA-N 1 0 438.439 7.276 10 0 IKAERO Cc1ccc(C[NH2+]Cc2ccc(-c3ccc(Br)cc3Br)o2)cc1 ZINC000013730751 556295510 /nfs/dbraw/zinc/29/55/10/556295510.db2.gz KJYGYQFOOUTMEJ-UHFFFAOYSA-N 1 0 435.159 6.070 10 0 IKAERO COc1cc(Br)cc(C[NH2+]C(C)(C)CC(C)(C)C)c1OCc1ccccc1 ZINC000010475335 556335767 /nfs/dbraw/zinc/33/57/67/556335767.db2.gz VHAAVZLDZBLIAS-UHFFFAOYSA-N 1 0 434.418 6.341 10 0 IKAERO C(\c1ccccc1)=C1\CCC[C@H]2[C@H](c3ccccc3)C3=C(CCCC3)O[C@@]12[NH+]1CCCC1 ZINC000013467843 556507095 /nfs/dbraw/zinc/50/70/95/556507095.db2.gz IJXXRBRQXUPTCZ-GMOIPRHJSA-N 1 0 425.616 7.304 10 0 IKAERO C[NH+]1CCC(N(C(=O)c2ccc(COc3ccccc3)cc2)c2ccc(Cl)cc2)CC1 ZINC000072300881 556523909 /nfs/dbraw/zinc/52/39/09/556523909.db2.gz HRIBOHAWHOSJKM-UHFFFAOYSA-N 1 0 434.967 5.660 10 0 IKAERO O[C@@]1(C(F)(F)F)C2=C(CCCC2)[NH2+]N1c1nc(-c2ccc(Br)cc2)cs1 ZINC000016957490 556650609 /nfs/dbraw/zinc/65/06/09/556650609.db2.gz SQRUDMHVQWHIRH-MLGOLLRUSA-N 1 0 446.292 5.190 10 0 IKAERO CC[N@@H+]1CCC[C@H]1CNCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000022936183 557052791 /nfs/dbraw/zinc/05/27/91/557052791.db2.gz BQTYZLDKEMTBKB-IBGZPJMESA-N 1 0 437.809 5.255 10 0 IKAERO CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)cc(Cl)c1OCc1ccccc1Cl ZINC000022936258 557052920 /nfs/dbraw/zinc/05/29/20/557052920.db2.gz XEJANOGUIOTULN-LJQANCHMSA-N 1 0 437.411 5.545 10 0 IKAERO CCN1CCC[C@H]1C[NH2+]Cc1c(C)n(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000022936885 557053032 /nfs/dbraw/zinc/05/30/32/557053032.db2.gz GSYFIFFYTWWYDT-FQEVSTJZSA-N 1 0 430.423 5.879 10 0 IKAERO CCOc1cccc(CNC[C@@H]2CCC[N@@H+]2CC)c1OCc1ccc(Cl)cc1Cl ZINC000022936977 557053075 /nfs/dbraw/zinc/05/30/75/557053075.db2.gz WVRCYONMGORKJO-FQEVSTJZSA-N 1 0 437.411 5.545 10 0 IKAERO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000022936181 557053079 /nfs/dbraw/zinc/05/30/79/557053079.db2.gz BQTYZLDKEMTBKB-LJQANCHMSA-N 1 0 437.809 5.255 10 0 IKAERO COc1cc(C[NH2+]C(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000010435829 557220204 /nfs/dbraw/zinc/22/02/04/557220204.db2.gz JMVZXIFDHIVFAQ-UHFFFAOYSA-N 1 0 433.173 5.842 10 0 IKAERO Brc1cc(C[NH2+]C2CCCC2)cc(Br)c1OCc1ccccc1 ZINC000010435733 557220250 /nfs/dbraw/zinc/22/02/50/557220250.db2.gz HGZLJFWVCJHESO-UHFFFAOYSA-N 1 0 439.191 5.823 10 0 IKAERO CC(C)(C)[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000010436531 557220635 /nfs/dbraw/zinc/22/06/35/557220635.db2.gz SUKBKOROSBRUDN-UHFFFAOYSA-N 1 0 427.180 5.679 10 0 IKAERO CC[C@H](C)[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000010474926 557221265 /nfs/dbraw/zinc/22/12/65/557221265.db2.gz HSTJAPIYYYDTNP-ZDUSSCGKSA-N 1 0 427.180 5.679 10 0 IKAERO C[C@@H]([C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1CC[C@H](C)C[N@@H+]1C ZINC000095911838 560057828 /nfs/dbraw/zinc/05/78/28/560057828.db2.gz QFHXSIDXKCKLAC-KIMRCJMESA-N 1 0 429.689 5.264 10 0 biogenic,in-vitro IKAERO Oc1ccc(C2=Cc3ccccc3O[C@@H]2c2ccc(OCC[NH+]3CCCCC3)cc2)cc1 ZINC000001611473 562923081 /nfs/dbraw/zinc/92/30/81/562923081.db2.gz FIYLLNDHLJCAAC-MUUNZHRXSA-N 1 0 427.544 5.931 10 0 IKAERO O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC[NH+]1CCCCCC1 ZINC000013864165 563013571 /nfs/dbraw/zinc/01/35/71/563013571.db2.gz XWBQEASNBVXEQZ-UHFFFAOYSA-N 1 0 427.588 5.830 10 0 IKAERO CCCCCCn1cc(C[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21 ZINC000028878497 563067729 /nfs/dbraw/zinc/06/77/29/563067729.db2.gz KHNRAYBLMYKIRA-UHFFFAOYSA-N 1 0 425.016 6.359 10 0 IKAERO COc1cc(N[C@H](C)CCC[NH3+])c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1 ZINC000029338126 563078329 /nfs/dbraw/zinc/07/83/29/563078329.db2.gz NFJRZYIWFZYFNU-OAHLLOKOSA-N 1 0 433.474 5.902 10 0 IKAERO C[NH+](C)CC[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)c1ccc2ccccc2c1 ZINC000045285006 563128179 /nfs/dbraw/zinc/12/81/79/563128179.db2.gz BWYFLBGAWSTHKC-MHZLTWQESA-N 1 0 442.990 6.583 10 0 IKAERO NC(=[NH2+])c1cc2c(cccc2O[C@@H](CNC(=O)Nc2ccccc2)c2ccccc2)s1 ZINC000045357359 563132730 /nfs/dbraw/zinc/13/27/30/563132730.db2.gz YDLRKIGZKOOXGX-FQEVSTJZSA-N 1 0 430.533 5.127 10 0 IKAERO CC1CC[NH+]([C@H](c2oc3ccccc3c2NC(=O)c2ccccc2)c2cccnc2)CC1 ZINC000015859529 568847781 /nfs/dbraw/zinc/84/77/81/568847781.db2.gz XXWDTTRYZZVOGO-VWLOTQADSA-N 1 0 425.532 5.901 10 0 IKAERO CC(=O)N[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H]([NH+](C)C)C4(C)C ZINC000096023679 290679730 /nfs/dbraw/zinc/67/97/30/290679730.db2.gz ZIOKSILAUNMUGQ-DMEQQSNASA-N 1 0 426.689 5.656 10 0 IKAERO CCC[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000020876341 519944951 /nfs/dbraw/zinc/94/49/51/519944951.db2.gz XRTFOSUCUZYGQE-UHFFFAOYSA-N 1 0 433.173 5.843 10 0 IKAERO CCCCC[NH+](CCCCC)C[C@H](O)c1cc(-c2ccccc2)nc2cc(Cl)ccc21 ZINC000001729672 520163179 /nfs/dbraw/zinc/16/31/79/520163179.db2.gz HWTAJMIGBPGMCH-MHZLTWQESA-N 1 0 439.043 7.271 10 0 IKAERO CCCOc1c(Br)cc(C[NH2+]CCc2c[nH]c3ccccc23)cc1OCC ZINC000020932489 520289450 /nfs/dbraw/zinc/28/94/50/520289450.db2.gz DBLAYMBMYUAUNO-UHFFFAOYSA-N 1 0 431.374 5.450 10 0 IKAERO CCCOc1c(Br)cc(C[NH2+]CCc2ccccc2)cc1Br ZINC000020926734 520290356 /nfs/dbraw/zinc/29/03/56/520290356.db2.gz BCDINFTYXWPDKX-UHFFFAOYSA-N 1 0 427.180 5.333 10 0 IKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]CCc1ccccc1 ZINC000020929643 520290836 /nfs/dbraw/zinc/29/08/36/520290836.db2.gz LTNXXZIZPBAPSD-UHFFFAOYSA-N 1 0 427.180 5.333 10 0 IKAERO CCCOc1c(Br)cc(C[NH2+][C@@H](C)c2ccccc2)cc1Br ZINC000020926705 520293380 /nfs/dbraw/zinc/29/33/80/520293380.db2.gz JOGJPOZZOOQSOH-ZDUSSCGKSA-N 1 0 427.180 5.851 10 0 IKAERO CCOc1c(Br)cc(C[NH2+]CCc2ccccc2F)cc1Br ZINC000020476756 520591325 /nfs/dbraw/zinc/59/13/25/520591325.db2.gz VTDPLNGOZLCEJH-UHFFFAOYSA-N 1 0 431.143 5.082 10 0 IKAERO CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874861 520721086 /nfs/dbraw/zinc/72/10/86/520721086.db2.gz VIVRTOILTIKEKO-UHFFFAOYSA-N 1 0 439.939 5.645 10 0 IKAERO CCCCOCCC[NH2+]Cc1cc(Br)cc(Br)c1OCCC ZINC000020929915 520757907 /nfs/dbraw/zinc/75/79/07/520757907.db2.gz JVEBGXIZLMBOOE-UHFFFAOYSA-N 1 0 437.216 5.297 10 0 IKAERO COc1c(Br)cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1Br ZINC000020927093 521777925 /nfs/dbraw/zinc/77/79/25/521777925.db2.gz RXEMPPUZMDCVHS-UHFFFAOYSA-N 1 0 429.196 5.279 10 0 IKAERO COc1cc(C[NH2+]C(C)(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876299 522439062 /nfs/dbraw/zinc/43/90/62/522439062.db2.gz OFAPLDXVRICVSZ-UHFFFAOYSA-N 1 0 447.200 6.232 10 0 IKAERO CN(CC1CC[NH+](CCc2cccc(C(F)(F)F)c2)CC1)C(=O)[C@@H]1C[C@H]1c1ccccc1 ZINC000012453917 522658698 /nfs/dbraw/zinc/65/86/98/522658698.db2.gz MNLNZXNXUOCRKR-BJKOFHAPSA-N 1 0 444.541 5.222 10 0 IKAERO COc1cc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2Cc2ccccc2Cl)cc(OC)c1OC ZINC000035889815 522968178 /nfs/dbraw/zinc/96/81/78/522968178.db2.gz FHCDSSAQYVTDRX-VPHKFGTKSA-N 1 0 445.987 5.234 10 0 IKAERO CC[C@H]1CN2CC[C@H]1C[C@@H]2C[NH+](Cc1ccc(SC)cc1)Cc1ccc(SC)cc1 ZINC000020462717 523323472 /nfs/dbraw/zinc/32/34/72/523323472.db2.gz INKDFYRKIZKBDO-KMDXXIMOSA-N 1 0 440.722 6.253 10 0 IKAERO CC[C@H](C)[NH2+]Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000020876351 524003516 /nfs/dbraw/zinc/00/35/16/524003516.db2.gz MNPMGZPSZMCWML-LBPRGKRZSA-N 1 0 447.200 6.232 10 0 IKAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]CCc2ccccc2F)cc1 ZINC000020874609 524628213 /nfs/dbraw/zinc/62/82/13/524628213.db2.gz HPKLNVCDRDIRMK-UHFFFAOYSA-N 1 0 428.345 5.808 10 0 IKAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]Cc2ccc3c(c2)OCO3)cc1 ZINC000020874594 524629782 /nfs/dbraw/zinc/62/97/82/524629782.db2.gz NEYHHYQGCBKIJS-UHFFFAOYSA-N 1 0 440.337 5.355 10 0 IKAERO COc1cccc(-c2cnc(-c3ccncc3)nc2C2CC[NH+](C[C@H]3CC=CCC3)CC2)c1 ZINC000014978231 525715214 /nfs/dbraw/zinc/71/52/14/525715214.db2.gz NFTFLUIIUKPMKB-NRFANRHFSA-N 1 0 440.591 5.750 10 0 IKAERO Cc1ccsc1C[N@@H+]1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2C)C1 ZINC000020780276 525844199 /nfs/dbraw/zinc/84/41/99/525844199.db2.gz COZXDQOUEBMZEG-JOCHJYFZSA-N 1 0 440.616 6.264 10 0 IKAERO COc1cccc(C[NH2+]Cc2ccc3c(c2)OCO3)c1OCc1ccc(F)cc1Cl ZINC000020876223 526025168 /nfs/dbraw/zinc/02/51/68/526025168.db2.gz FRNRRVPNCHGIOC-UHFFFAOYSA-N 1 0 429.875 5.085 10 0 IKAERO Fc1ccc(CC[NH2+]Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1 ZINC000020876484 526329478 /nfs/dbraw/zinc/32/94/78/526329478.db2.gz MEVSPDBYYHOHDP-UHFFFAOYSA-N 1 0 448.763 6.153 10 0 IKAERO Oc1ccc(C[N@@H+]2CCC[C@@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)cc1 ZINC000020782550 526345140 /nfs/dbraw/zinc/34/51/40/526345140.db2.gz GJDIENXBXRMBQX-OAQYLSRUSA-N 1 0 440.522 5.430 10 0 IKAERO c1c2ccccc2oc1-c1nn(Cc2ccccc2)cc1CN1CCC([NH+]2CCCC2)CC1 ZINC000012430264 526402450 /nfs/dbraw/zinc/40/24/50/526402450.db2.gz XXFAEASQQBKFIV-UHFFFAOYSA-N 1 0 440.591 5.405 10 0 IKAERO Fc1ccccc1CC[NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000020476735 526409929 /nfs/dbraw/zinc/40/99/29/526409929.db2.gz NWFLHGYYWJYAOD-UHFFFAOYSA-N 1 0 427.350 6.468 10 0 IKAERO c1coc(C[NH+]2CCC(c3nnc(SCC4CCCCC4)n3C[C@H]3CCCO3)CC2)c1 ZINC000012213306 526566393 /nfs/dbraw/zinc/56/63/93/526566393.db2.gz JCCVZVZGNYZXKC-JOCHJYFZSA-N 1 0 444.645 5.102 10 0 IKAERO c1nn2cc(-c3ccc(OCC[NH+]4CCCCC4)cc3)cnc2c1-c1ccnc2ccccc21 ZINC000040892767 526621248 /nfs/dbraw/zinc/62/12/48/526621248.db2.gz PFKQASDUKAZLNG-UHFFFAOYSA-N 1 0 449.558 5.476 10 0 IKAERO Clc1ccccc1-c1cncnc1[C@H]1CCC[N@H+](Cc2cnn(-c3ccccc3)c2)C1 ZINC000020500691 526984035 /nfs/dbraw/zinc/98/40/35/526984035.db2.gz CXYAGOSXMMMNRT-FQEVSTJZSA-N 1 0 429.955 5.362 10 0 IKAERO Cc1nc2ccccc2nc1C[N@@H+]1CCC[C@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 ZINC000012206520 527172564 /nfs/dbraw/zinc/17/25/64/527172564.db2.gz KMRNGYPSQYNEDI-FQEVSTJZSA-N 1 0 426.520 5.049 10 0 IKAERO COc1cccc(N(C(=O)c2ccco2)C2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)c1 ZINC000034683127 555818444 /nfs/dbraw/zinc/81/84/44/555818444.db2.gz MAMQIFPNULQVMX-UHFFFAOYSA-N 1 0 432.564 5.723 10 0 IKAERO COc1cc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)ccc1O ZINC000043083379 556106554 /nfs/dbraw/zinc/10/65/54/556106554.db2.gz AWTQRVCUZUXRNS-KRWDZBQOSA-N 1 0 431.458 5.189 10 0 IKAERO CCOc1cccc(C[NH2+][C@@H](C)c2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000013717435 556288005 /nfs/dbraw/zinc/28/80/05/556288005.db2.gz BAMFQVQACBEAAR-KRWDZBQOSA-N 1 0 430.375 6.822 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000013718816 556288299 /nfs/dbraw/zinc/28/82/99/556288299.db2.gz OXQAZMQKNWXVDH-UHFFFAOYSA-N 1 0 444.344 5.508 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)ccc1OCc1ccc(Cl)cc1 ZINC000013718734 556288358 /nfs/dbraw/zinc/28/83/58/556288358.db2.gz XCPKOYNTBSZIPH-UHFFFAOYSA-N 1 0 425.956 5.659 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1cccc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000013718667 556288392 /nfs/dbraw/zinc/28/83/92/556288392.db2.gz PXYRJIKQTSVNFC-UHFFFAOYSA-N 1 0 446.374 5.922 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000013719066 556288617 /nfs/dbraw/zinc/28/86/17/556288617.db2.gz XPNLNULJZYWZTE-UHFFFAOYSA-N 1 0 429.919 5.408 10 0 IKAERO CCOc1cccc(C[NH2+]CCc2ccccc2OC)c1OCc1ccccc1Cl ZINC000013719420 556288642 /nfs/dbraw/zinc/28/86/42/556288642.db2.gz NUPRFQAMTDPFRD-UHFFFAOYSA-N 1 0 425.956 5.659 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 ZINC000013719058 556288683 /nfs/dbraw/zinc/28/86/83/556288683.db2.gz CLSRGLYRMIBSJM-UHFFFAOYSA-N 1 0 446.374 5.922 10 0 IKAERO CCCCOCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(OC)c1 ZINC000013719525 556289010 /nfs/dbraw/zinc/28/90/10/556289010.db2.gz QIDJIDOMUNMINT-UHFFFAOYSA-N 1 0 436.390 5.333 10 0 IKAERO CCCCOCCC[NH2+]Cc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 ZINC000013719943 556289074 /nfs/dbraw/zinc/28/90/74/556289074.db2.gz PMPRGGVWNXEBRR-UHFFFAOYSA-N 1 0 426.384 5.877 10 0 IKAERO CCCCOCCC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000013719792 556289099 /nfs/dbraw/zinc/28/90/99/556289099.db2.gz YLRFTEZNGBUYNJ-UHFFFAOYSA-N 1 0 430.803 6.522 10 0 IKAERO CCCCOCCC[NH2+]Cc1cccc(OCC)c1OCc1ccc(Cl)cc1Cl ZINC000013720197 556289259 /nfs/dbraw/zinc/28/92/59/556289259.db2.gz NWOKURNJWNOXDO-UHFFFAOYSA-N 1 0 440.411 6.268 10 0 IKAERO Clc1ccc(CC[NH2+]Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1 ZINC000013721458 556290227 /nfs/dbraw/zinc/29/02/27/556290227.db2.gz RGMFRUXJHLRWKC-UHFFFAOYSA-N 1 0 443.805 6.982 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013721100 556290249 /nfs/dbraw/zinc/29/02/49/556290249.db2.gz JILLBHNCJAYJIH-UHFFFAOYSA-N 1 0 448.365 6.443 10 0 IKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013721118 556290277 /nfs/dbraw/zinc/29/02/77/556290277.db2.gz JDYPWTZNCWPDQP-UHFFFAOYSA-N 1 0 434.338 6.052 10 0 IKAERO COc1cccc(C[NH2+]CCc2ccc(Cl)cc2)c1OCc1ccc(F)cc1Cl ZINC000013721431 556290366 /nfs/dbraw/zinc/29/03/66/556290366.db2.gz WAHSJIWOEQZYCI-UHFFFAOYSA-N 1 0 434.338 6.052 10 0 IKAERO CC(C)OCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013721705 556290575 /nfs/dbraw/zinc/29/05/75/556290575.db2.gz JYROQEIBPIMGQD-UHFFFAOYSA-N 1 0 426.782 5.586 10 0 IKAERO CCOc1cc(C[NH2+]CCCOC(C)C)ccc1OCc1ccc(Cl)cc1Cl ZINC000013721673 556290641 /nfs/dbraw/zinc/29/06/41/556290641.db2.gz MHMQKBUAKXZMTR-UHFFFAOYSA-N 1 0 426.384 5.876 10 0 IKAERO CCOc1cc(C[NH2+]CCCOC)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013722316 556290890 /nfs/dbraw/zinc/29/08/90/556290890.db2.gz LDPPWKQVNVMBBX-UHFFFAOYSA-N 1 0 442.781 5.206 10 0 IKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1ccc(F)cc1 ZINC000013722827 556291337 /nfs/dbraw/zinc/29/13/37/556291337.db2.gz OOMFKGYNYTXOII-UHFFFAOYSA-N 1 0 434.338 6.052 10 0 IKAERO CCOc1cccc(C[NH2+]CCc2ccc(Cl)cc2Cl)c1OCc1ccccc1 ZINC000013723176 556291510 /nfs/dbraw/zinc/29/15/10/556291510.db2.gz YPCGQLSTQCSWFX-UHFFFAOYSA-N 1 0 430.375 6.303 10 0 IKAERO Clc1ccc(COc2ccc(C[NH2+]CCC3=CCCCC3)cc2Br)cc1 ZINC000013723975 556291872 /nfs/dbraw/zinc/29/18/72/556291872.db2.gz CXVBOTFZIRIRLI-UHFFFAOYSA-N 1 0 434.805 6.662 10 0 IKAERO COc1cc(C[NH2+]CCC(C)C)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013724118 556292114 /nfs/dbraw/zinc/29/21/14/556292114.db2.gz QDZFDSCUJRZESN-UHFFFAOYSA-N 1 0 426.782 5.826 10 0 IKAERO CCOc1cc(C[NH2+]CCC(C)C)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013724198 556292149 /nfs/dbraw/zinc/29/21/49/556292149.db2.gz XKBPLLWEVZPKPV-UHFFFAOYSA-N 1 0 440.809 6.216 10 0 IKAERO CCOc1cc(C[NH2+]C(C)(C)CC)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013724709 556292181 /nfs/dbraw/zinc/29/21/81/556292181.db2.gz PUXLRVDCBLZCPO-UHFFFAOYSA-N 1 0 440.809 6.358 10 0 IKAERO CC(C)CC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000013724540 556292187 /nfs/dbraw/zinc/29/21/87/556292187.db2.gz AAFOAFICBBFIRX-UHFFFAOYSA-N 1 0 441.207 5.926 10 0 IKAERO C[C@H](CCc1ccccc1)[NH2+]Cc1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000013725432 556292424 /nfs/dbraw/zinc/29/24/24/556292424.db2.gz ZFDWYTRRMCPJLI-OAQYLSRUSA-N 1 0 429.991 7.183 10 0 IKAERO C[C@H](CCc1ccccc1)[NH2+]Cc1cc(Br)ccc1OCc1ccccc1F ZINC000013725710 556292433 /nfs/dbraw/zinc/29/24/33/556292433.db2.gz PTQUNEIVOUYQFH-GOSISDBHSA-N 1 0 442.372 6.278 10 0 IKAERO C[C@@H](CCc1ccccc1)[NH2+]Cc1cc(Br)ccc1OCc1ccccc1F ZINC000013725706 556292524 /nfs/dbraw/zinc/29/25/24/556292524.db2.gz PTQUNEIVOUYQFH-SFHVURJKSA-N 1 0 442.372 6.278 10 0 IKAERO C[C@H](CCc1ccccc1)[NH2+]Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000013725424 556292565 /nfs/dbraw/zinc/29/25/65/556292565.db2.gz BNMKDZGMJFTLKN-OAQYLSRUSA-N 1 0 429.991 7.183 10 0 IKAERO C[C@@H](CCc1ccccc1)[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000013725861 556292747 /nfs/dbraw/zinc/29/27/47/556292747.db2.gz UKSPMJFYSUFCRK-KRWDZBQOSA-N 1 0 448.821 7.337 10 0 IKAERO CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccccc1F ZINC000013725779 556292789 /nfs/dbraw/zinc/29/27/89/556292789.db2.gz NYEMFKHJBZROSY-IBGZPJMESA-N 1 0 441.974 6.568 10 0 IKAERO COc1cccc(C[NH2+][C@H](C)CCc2ccccc2)c1OCc1ccc(F)cc1Cl ZINC000013726606 556293099 /nfs/dbraw/zinc/29/30/99/556293099.db2.gz IIXUPCBZACDFPL-GOSISDBHSA-N 1 0 427.947 6.178 10 0 IKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000013726179 556293125 /nfs/dbraw/zinc/29/31/25/556293125.db2.gz UHIKFKLZZMXDSZ-GOSISDBHSA-N 1 0 444.402 6.692 10 0 IKAERO C[C@@H](CCc1ccccc1)[NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000013726656 556293137 /nfs/dbraw/zinc/29/31/37/556293137.db2.gz OKLMWVCLFKSART-IBGZPJMESA-N 1 0 437.414 7.107 10 0 IKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000013726174 556293177 /nfs/dbraw/zinc/29/31/77/556293177.db2.gz UHIKFKLZZMXDSZ-SFHVURJKSA-N 1 0 444.402 6.692 10 0 IKAERO CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013726552 556293301 /nfs/dbraw/zinc/29/33/01/556293301.db2.gz VANRXQSRABIRHO-NRFANRHFSA-N 1 0 438.011 6.737 10 0 IKAERO CCOc1cccc(C[NH2+]C2CCCCCCC2)c1OCc1ccc(Cl)cc1Cl ZINC000013730126 556295141 /nfs/dbraw/zinc/29/51/41/556295141.db2.gz VCLDFMQDANWMJY-UHFFFAOYSA-N 1 0 436.423 7.174 10 0 IKAERO CCOc1cccc(C[NH2+]Cc2ccc(F)cc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730100 556295158 /nfs/dbraw/zinc/29/51/58/556295158.db2.gz VCOULWPDVIRJQY-UHFFFAOYSA-N 1 0 434.338 6.400 10 0 IKAERO C[C@@H]([NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1)c1ccccc1 ZINC000013730633 556295445 /nfs/dbraw/zinc/29/54/45/556295445.db2.gz BCXNYEFMPXDMMN-CYBMUJFWSA-N 1 0 435.159 6.322 10 0 IKAERO CC(C)(C)CC(C)(C)[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013730742 556295482 /nfs/dbraw/zinc/29/54/82/556295482.db2.gz ZSTFKSBHSBSZDI-UHFFFAOYSA-N 1 0 443.223 6.776 10 0 IKAERO COc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731331 556295858 /nfs/dbraw/zinc/29/58/58/556295858.db2.gz DXXRCOMIDNBLKX-UHFFFAOYSA-N 1 0 434.580 5.080 10 0 IKAERO Clc1ccc(Cn2cc(C[NH2+]C34CC5CC(CC(C5)C3)C4)c3ccccc32)c(Cl)c1 ZINC000010315475 556330401 /nfs/dbraw/zinc/33/04/01/556330401.db2.gz XGMPJFJMZCUGOA-UHFFFAOYSA-N 1 0 439.430 7.055 10 0 IKAERO Clc1ccc(COc2ccc(C[NH2+]CCCn3ccnc3)cc2Br)cc1 ZINC000010314139 556330406 /nfs/dbraw/zinc/33/04/06/556330406.db2.gz UGLHWGHMOWTHTJ-UHFFFAOYSA-N 1 0 434.765 5.058 10 0 IKAERO Cc1c(C[NH2+]Cc2ccccc2Cl)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315512 556330447 /nfs/dbraw/zinc/33/04/47/556330447.db2.gz ZVKYIJITDPQHIL-UHFFFAOYSA-N 1 0 443.805 7.248 10 0 IKAERO Clc1ccc(Cn2cc(C[NH2+]Cc3ccc4c(c3)OCO4)c3ccccc32)c(Cl)c1 ZINC000010315583 556330884 /nfs/dbraw/zinc/33/08/84/556330884.db2.gz NQBGFACXNGAUMH-UHFFFAOYSA-N 1 0 439.342 6.015 10 0 IKAERO Brc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)ccc1OCc1ccccc1 ZINC000010436544 556334639 /nfs/dbraw/zinc/33/46/39/556334639.db2.gz TWXGCFCOEWGVDX-UHFFFAOYSA-N 1 0 426.398 6.087 10 0 IKAERO COc1ccc(CC[NH2+]Cc2cc(Cl)cc(OC)c2OCc2ccccc2)cc1OC ZINC000010474639 556335802 /nfs/dbraw/zinc/33/58/02/556335802.db2.gz WLJQDZYLOMANJB-UHFFFAOYSA-N 1 0 441.955 5.277 10 0 IKAERO O=C(/C=C/c1cccs1)NCCOc1ccc(C[N@@H+]2CCCC[C@@H]2c2cccnc2)cc1 ZINC000011909263 556374622 /nfs/dbraw/zinc/37/46/22/556374622.db2.gz KLIYXVZGIPOMHB-ZOGNMOHXSA-N 1 0 447.604 5.079 10 0 IKAERO Cc1ccc(Cl)cc1NC(=S)N(Cc1cccnc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000017097332 556661475 /nfs/dbraw/zinc/66/14/75/556661475.db2.gz BMIXRSIKDLIVRK-UHFFFAOYSA-N 1 0 431.049 5.552 10 0 IKAERO COc1ccc(CN(C(=S)Nc2ccc(C)cc2C)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000019630564 556832310 /nfs/dbraw/zinc/83/23/10/556832310.db2.gz QVZBGLJXUMWMCJ-UHFFFAOYSA-N 1 0 439.669 5.820 10 0 IKAERO Cc1c(NC(=O)c2ccc(Cl)cc2)cc(-c2ccccc2)n1CCC[NH+]1CCOCC1 ZINC000020224147 557001055 /nfs/dbraw/zinc/00/10/55/557001055.db2.gz VLSNYBLVJBUKPE-UHFFFAOYSA-N 1 0 437.971 5.092 10 0 IKAERO COc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CC[N@@H+]1CC(=O)Nc1cccc2ccccc21 ZINC000020353014 557009385 /nfs/dbraw/zinc/00/93/85/557009385.db2.gz DWOZTHQLQITVLA-XTBZXYEFSA-N 1 0 444.575 5.155 10 0 IKAERO CCOc1cc(C[NH2+]C[C@@H]2CCCN2CC)cc(Br)c1OCc1ccccc1 ZINC000022936150 557053029 /nfs/dbraw/zinc/05/30/29/557053029.db2.gz SRVAWHSWMZNZAV-FQEVSTJZSA-N 1 0 447.417 5.001 10 0 IKAERO CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022936254 557053062 /nfs/dbraw/zinc/05/30/62/557053062.db2.gz LFCZDNUTPJLAEY-HXUWFJFHSA-N 1 0 437.411 5.545 10 0 IKAERO CC[N@@H+]1CCC[C@H]1CNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936324 557053068 /nfs/dbraw/zinc/05/30/68/557053068.db2.gz XNTLMKAZKYAABJ-IBGZPJMESA-N 1 0 427.803 5.800 10 0 IKAERO CCOc1cccc(CNC[C@H]2CCC[N@@H+]2CC)c1OCc1ccc(Cl)cc1Cl ZINC000022936979 557053372 /nfs/dbraw/zinc/05/33/72/557053372.db2.gz WVRCYONMGORKJO-HXUWFJFHSA-N 1 0 437.411 5.545 10 0 IKAERO C[C@@H]1CC[C@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)OC[N@@H+]2C1 ZINC000169682255 557210059 /nfs/dbraw/zinc/21/00/59/557210059.db2.gz GRMUAQMHJKQVFL-GFVGGBGPSA-N 1 0 427.673 5.629 10 0 IKAERO CCOc1c(Br)cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc1Br ZINC000010436594 557220537 /nfs/dbraw/zinc/22/05/37/557220537.db2.gz OGLXGOXJMGTVEC-UHFFFAOYSA-N 1 0 443.223 5.525 10 0 IKAERO CC(C)C[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000010474881 557221078 /nfs/dbraw/zinc/22/10/78/557221078.db2.gz DIZISFZWHBEMPO-UHFFFAOYSA-N 1 0 427.180 5.536 10 0 IKAERO CCOc1c(Br)cc(Br)cc1C[NH2+]CCc1ccc(Cl)cc1 ZINC000013721271 557387863 /nfs/dbraw/zinc/38/78/63/557387863.db2.gz ZNIWYQZKHOIBBG-UHFFFAOYSA-N 1 0 447.598 5.596 10 0 IKAERO CCOc1c(Br)cc(C[NH2+]CCc2ccc(Cl)cc2)cc1Br ZINC000013721496 557387881 /nfs/dbraw/zinc/38/78/81/557387881.db2.gz WFLYGEDLMDBEOG-UHFFFAOYSA-N 1 0 447.598 5.596 10 0 IKAERO COc1c(Br)cc(Br)cc1C[NH2+][C@@H](C)CCc1ccccc1 ZINC000013726221 557388116 /nfs/dbraw/zinc/38/81/16/557388116.db2.gz XHTXGZPCGPPLMX-ZDUSSCGKSA-N 1 0 427.180 5.331 10 0 IKAERO CCOc1c(Br)cc(Br)cc1C[NH2+][C@@H](C)CCc1ccccc1 ZINC000013726214 557388175 /nfs/dbraw/zinc/38/81/75/557388175.db2.gz YYWCSQWXJHITMB-AWEZNQCLSA-N 1 0 441.207 5.721 10 0 IKAERO CC(C)CCOc1ccc2[nH]c(-c3cc(NC[C@@H]4CCCn5ccnc54)cc[nH+]3)cc2c1 ZINC000225465460 557725838 /nfs/dbraw/zinc/72/58/38/557725838.db2.gz ZOEOVSRGJJYPIB-IBGZPJMESA-N 1 0 429.568 5.841 10 0 IKAERO OCC[NH2+]CCOc1ccc(/C(=C(\c2ccccc2)C(F)(F)F)c2ccccc2)cc1 ZINC000001853830 562924918 /nfs/dbraw/zinc/92/49/18/562924918.db2.gz MHXVDXXARZCVRK-WCWDXBQESA-N 1 0 427.466 5.169 10 0 in-man IKAERO Oc1ccc2c(c1)O[C@H](c1ccc(OCC[NH+]3CCCCC3)cc1)C(c1ccccc1)=C2 ZINC000006096049 562946232 /nfs/dbraw/zinc/94/62/32/562946232.db2.gz MYRIWUNKVOHSEI-MUUNZHRXSA-N 1 0 427.544 5.931 10 0 IKAERO COc1cc2ncnc(Oc3ccc4[nH]c(Nc5ccc(Cl)cc5)[nH+]c4c3)c2cc1OC ZINC000006716049 562948246 /nfs/dbraw/zinc/94/82/46/562948246.db2.gz DEYZENHJMHXQGD-UHFFFAOYSA-N 1 0 447.882 5.713 10 0 IKAERO Clc1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 ZINC000015770211 563017980 /nfs/dbraw/zinc/01/79/80/563017980.db2.gz JNGBTISOFZDKDB-UHFFFAOYSA-N 1 0 432.974 7.677 10 0 IKAERO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 ZINC000028365744 563053624 /nfs/dbraw/zinc/05/36/24/563053624.db2.gz ZOODWIGPGWGKAX-UHFFFAOYSA-N 1 0 446.551 5.195 10 0 IKAERO COc1cc2oc(C(=O)N(CCC[NH+]3CCCCC3)c3ccccc3)c(C)c2cc1OC ZINC000095563125 563182827 /nfs/dbraw/zinc/18/28/27/563182827.db2.gz RQJPWNOKFLOHKI-UHFFFAOYSA-N 1 0 436.552 5.281 10 0 IKAERO CCN1c2ccccc2C(C)(C)/C1=C\C=C\C=C\C=C\C1=[N+](CC)c2ccccc2C1(C)C ZINC000034016597 568819884 /nfs/dbraw/zinc/81/98/84/568819884.db2.gz YHNWVIARBYOXLM-UHFFFAOYSA-N 1 0 437.651 7.453 10 0 in-vitro IKAERO CC1CC[NH+]([C@@H](c2oc3ccccc3c2NC(=O)c2ccccc2)c2cccnc2)CC1 ZINC000015859530 568847831 /nfs/dbraw/zinc/84/78/31/568847831.db2.gz XXWDTTRYZZVOGO-RUZDIDTESA-N 1 0 425.532 5.901 10 0 IKAERO Fc1cccc(F)c1-c1c[nH]nc1[C@@H]1CCC[N@H+](Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000019840054 569330337 /nfs/dbraw/zinc/33/03/37/569330337.db2.gz LGEYZXIKCVWXFB-GOSISDBHSA-N 1 0 447.489 5.317 10 0 IKAERO CCc1ccccc1NC(=S)N(Cc1ccccc1F)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000006286411 193895853 /nfs/dbraw/zinc/89/58/53/193895853.db2.gz KIUJCAQIAAPUHP-UHFFFAOYSA-N 1 0 427.633 5.896 10 0 IKAERO Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000006548583 132277778 /nfs/dbraw/zinc/27/77/78/132277778.db2.gz FMWVCTJKLAVRPB-NDEPHWFRSA-N 1 0 428.576 5.409 10 0 IKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]Cc1ccc(F)cc1 ZINC000020929777 520289161 /nfs/dbraw/zinc/28/91/61/520289161.db2.gz POPGXISJDXCATK-UHFFFAOYSA-N 1 0 431.143 5.429 10 0 IKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+][C@@H](C)c1ccccc1 ZINC000020929613 520289215 /nfs/dbraw/zinc/28/92/15/520289215.db2.gz WXCVNDMPQGENKA-ZDUSSCGKSA-N 1 0 427.180 5.851 10 0 IKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]Cc1ccc(C)cc1 ZINC000020929842 520289835 /nfs/dbraw/zinc/28/98/35/520289835.db2.gz LOEDMJDKIOTTHQ-UHFFFAOYSA-N 1 0 427.180 5.599 10 0 IKAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]CCc1ccc(F)cc1 ZINC000020929767 520289537 /nfs/dbraw/zinc/28/95/37/520289537.db2.gz WPTFRXKLYUCYLM-UHFFFAOYSA-N 1 0 445.170 5.472 10 0 IKAERO CCCOc1c(Br)cc(C[NH2+]C2CCCCCCC2)cc1Br ZINC000020926919 520290094 /nfs/dbraw/zinc/29/00/94/520290094.db2.gz PGQGJEJYNCLEAI-UHFFFAOYSA-N 1 0 433.228 6.203 10 0 IKAERO CCCOc1c(Br)cc(C[NH2+][C@H](C)c2ccccc2)cc1Br ZINC000020926711 520292195 /nfs/dbraw/zinc/29/21/95/520292195.db2.gz JOGJPOZZOOQSOH-CYBMUJFWSA-N 1 0 427.180 5.851 10 0 IKAERO CCOc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874806 520708262 /nfs/dbraw/zinc/70/82/62/520708262.db2.gz LFSILRXXSOVCOL-UHFFFAOYSA-N 1 0 440.027 6.540 10 0 IKAERO CCOc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874903 520716225 /nfs/dbraw/zinc/71/62/25/520716225.db2.gz FGHUMCPQWUWGEJ-UHFFFAOYSA-N 1 0 448.994 6.440 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccc(OC)c(OC)c2)ccc1OCc1ccc(C)cc1 ZINC000020874320 520717285 /nfs/dbraw/zinc/71/72/85/520717285.db2.gz FRHWYXPQSLOABC-UHFFFAOYSA-N 1 0 435.564 5.322 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccccc2F)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874876 520718314 /nfs/dbraw/zinc/71/83/14/520718314.db2.gz PHZQLPYGQGWUMD-UHFFFAOYSA-N 1 0 427.947 6.098 10 0 IKAERO CCN1CCC[C@H]1C[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000035805257 521658699 /nfs/dbraw/zinc/65/86/99/521658699.db2.gz AYNCOJRNZXQCMB-AWEZNQCLSA-N 1 0 442.195 5.046 10 0 IKAERO COc1c(Br)cc(C[NH2+]CCc2ccc(Cl)cc2)cc1Br ZINC000020927463 521776478 /nfs/dbraw/zinc/77/64/78/521776478.db2.gz PLBKIOJXEFXVDA-UHFFFAOYSA-N 1 0 433.571 5.206 10 0 IKAERO COc1c(Br)cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc1Br ZINC000020927108 521778225 /nfs/dbraw/zinc/77/82/25/521778225.db2.gz WPRGRQWAMRDKJJ-UHFFFAOYSA-N 1 0 429.196 5.135 10 0 IKAERO COc1cc(C[NH2+]Cc2cccs2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873834 522467472 /nfs/dbraw/zinc/46/74/72/522467472.db2.gz RGVQMLZQFHJYNC-UHFFFAOYSA-N 1 0 432.383 5.696 10 0 IKAERO COc1cc(NC(=S)N(Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)ccc1Cl ZINC000020568221 522736885 /nfs/dbraw/zinc/73/68/85/522736885.db2.gz SIZBEBXOQQDXML-UHFFFAOYSA-N 1 0 447.048 5.252 10 0 IKAERO CCc1c(C)sc2c1CC[N@H+](Cc1nc(-c3ccccc3)oc1C)[C@H]2c1ccccc1 ZINC000021045838 523718324 /nfs/dbraw/zinc/71/83/24/523718324.db2.gz IQCYWYMUQWKQFZ-VWLOTQADSA-N 1 0 428.601 6.730 10 0 IKAERO COc1ccc(CC[NH2+]Cc2ccc(-c3ccc(Br)cc3C)o2)cc1OC ZINC000020875908 523975276 /nfs/dbraw/zinc/97/52/76/523975276.db2.gz OVYUGBGXRAIHPD-UHFFFAOYSA-N 1 0 430.342 5.367 10 0 IKAERO Cc1ccc(-c2ccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)o2)cc1Cl ZINC000020876655 525751004 /nfs/dbraw/zinc/75/10/04/525751004.db2.gz RAMYKIGNYCKHRP-UHFFFAOYSA-N 1 0 439.972 5.156 10 0 IKAERO O[C@H](C[NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1ccccc1 ZINC000020476803 526277223 /nfs/dbraw/zinc/27/72/23/526277223.db2.gz COPMMIDZJFWNBZ-XMMPIXPASA-N 1 0 425.359 5.820 10 0 IKAERO c1csc(CN2CCOc3ccc(C[NH+]4CCC(OCc5ccccc5)CC4)cc3C2)c1 ZINC000012332135 526581236 /nfs/dbraw/zinc/58/12/36/526581236.db2.gz QDDINGRNMOPGTN-UHFFFAOYSA-N 1 0 448.632 5.324 10 0 IKAERO FC(F)(F)c1ccc2c(c1)nc([C@H]1CCCO1)n2C1CC[NH+](Cc2ccsc2)CC1 ZINC000012247699 527684271 /nfs/dbraw/zinc/68/42/71/527684271.db2.gz ZMUQEMQRXWAKAJ-HXUWFJFHSA-N 1 0 435.515 5.805 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000013718883 556288309 /nfs/dbraw/zinc/28/83/09/556288309.db2.gz OVWXLPUEHQLBAT-UHFFFAOYSA-N 1 0 446.374 5.922 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)ccc1OCc1ccccc1Cl ZINC000013718740 556288313 /nfs/dbraw/zinc/28/83/13/556288313.db2.gz GRXYMULIQLONIL-UHFFFAOYSA-N 1 0 425.956 5.659 10 0 IKAERO CCOc1cccc(C[NH2+]CCc2ccccc2OC)c1OCc1ccc(Cl)cc1 ZINC000013719432 556288651 /nfs/dbraw/zinc/28/86/51/556288651.db2.gz JTAVICWHWLDSOX-UHFFFAOYSA-N 1 0 425.956 5.659 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000013719342 556288659 /nfs/dbraw/zinc/28/86/59/556288659.db2.gz XRJVHRSATHRITR-UHFFFAOYSA-N 1 0 439.386 6.337 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013719243 556288668 /nfs/dbraw/zinc/28/86/68/556288668.db2.gz MDYAKIRHGWDARI-UHFFFAOYSA-N 1 0 430.375 6.222 10 0 IKAERO COc1ccccc1C[NH2+]Cc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1 ZINC000013720592 556289779 /nfs/dbraw/zinc/28/97/79/556289779.db2.gz RKGXPLKFYHNNQB-UHFFFAOYSA-N 1 0 432.347 5.879 10 0 IKAERO Clc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccccc2)cc1 ZINC000013721026 556289995 /nfs/dbraw/zinc/28/99/95/556289995.db2.gz HQWBQYNIIKOZLX-UHFFFAOYSA-N 1 0 430.773 6.014 10 0 IKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)ccc1OCc1ccc(F)cc1Cl ZINC000013721248 556290300 /nfs/dbraw/zinc/29/03/00/556290300.db2.gz ZGBHXMQATIBAQC-UHFFFAOYSA-N 1 0 434.338 6.052 10 0 IKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013721548 556290710 /nfs/dbraw/zinc/29/07/10/556290710.db2.gz KFJQNVNATRJUPT-UHFFFAOYSA-N 1 0 438.955 5.007 10 0 IKAERO CCOc1cc(C[NH2+]CCCOC)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013722373 556290933 /nfs/dbraw/zinc/29/09/33/556290933.db2.gz AHSVQTIWLILMPV-UHFFFAOYSA-N 1 0 432.775 5.751 10 0 IKAERO COCCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013722333 556290942 /nfs/dbraw/zinc/29/09/42/556290942.db2.gz AFOIOMUZWSNBSE-UHFFFAOYSA-N 1 0 433.173 5.461 10 0 IKAERO CCOc1cc(C[NH2+]CCCOC)cc(Br)c1OCc1ccccc1Cl ZINC000013722326 556290977 /nfs/dbraw/zinc/29/09/77/556290977.db2.gz IGWKEHHEOIZEKA-UHFFFAOYSA-N 1 0 442.781 5.206 10 0 IKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1cccc(C)c1 ZINC000013723074 556291270 /nfs/dbraw/zinc/29/12/70/556291270.db2.gz UKGHGKMLHBKGGE-UHFFFAOYSA-N 1 0 430.375 6.222 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 ZINC000013722851 556291287 /nfs/dbraw/zinc/29/12/87/556291287.db2.gz FAHJQFRFZDKHCA-UHFFFAOYSA-N 1 0 430.375 6.303 10 0 IKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCc1ccccc1C ZINC000013723081 556291340 /nfs/dbraw/zinc/29/13/40/556291340.db2.gz HJUPIKPZUVJPKE-UHFFFAOYSA-N 1 0 430.375 6.222 10 0 IKAERO Cc1ccc(COc2ccc(Cl)cc2C[NH2+]CCc2ccc(Cl)cc2Cl)cc1 ZINC000013723251 556291522 /nfs/dbraw/zinc/29/15/22/556291522.db2.gz SZNKNSPFFSQZFK-UHFFFAOYSA-N 1 0 434.794 6.867 10 0 IKAERO Clc1ccc(CC[NH2+]Cc2cn(Cc3ccccc3Cl)c3ccccc23)c(Cl)c1 ZINC000013723298 556291559 /nfs/dbraw/zinc/29/15/59/556291559.db2.gz CYWGEJKYELVCGL-UHFFFAOYSA-N 1 0 443.805 6.982 10 0 IKAERO CCOc1cc(C[NH2+]CCC2=CCCCC2)ccc1OCc1ccc(Cl)cc1Cl ZINC000013723565 556291596 /nfs/dbraw/zinc/29/15/96/556291596.db2.gz UXKCQDQHNWSTGT-UHFFFAOYSA-N 1 0 434.407 6.951 10 0 IKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2Cl)ccc1OCCc1ccccc1 ZINC000013723185 556291598 /nfs/dbraw/zinc/29/15/98/556291598.db2.gz KYYMXLCMGBBMOZ-UHFFFAOYSA-N 1 0 430.375 5.956 10 0 IKAERO CCC(C)(C)[NH2+]Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000013724627 556292132 /nfs/dbraw/zinc/29/21/32/556292132.db2.gz YSIYVGJSJDQNKD-UHFFFAOYSA-N 1 0 426.782 5.968 10 0 IKAERO CCC(C)(C)[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013724728 556292178 /nfs/dbraw/zinc/29/21/78/556292178.db2.gz GCZXNJQDHYFLIE-UHFFFAOYSA-N 1 0 431.201 6.613 10 0 IKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000013725338 556292496 /nfs/dbraw/zinc/29/24/96/556292496.db2.gz FLWYKBXSXBLRIL-SFHVURJKSA-N 1 0 444.402 6.692 10 0 IKAERO CCC(C)(C)[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000013725163 556292516 /nfs/dbraw/zinc/29/25/16/556292516.db2.gz AUIULHCMAKMVHI-UHFFFAOYSA-N 1 0 441.207 6.069 10 0 IKAERO CCOc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013725771 556292737 /nfs/dbraw/zinc/29/27/37/556292737.db2.gz PDVVHMKPPYAXRP-IBGZPJMESA-N 1 0 441.974 6.568 10 0 IKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)ccc1OCc1c(Cl)cccc1Cl ZINC000013726155 556292832 /nfs/dbraw/zinc/29/28/32/556292832.db2.gz SFQUQMUDPGMRFU-GOSISDBHSA-N 1 0 444.402 6.692 10 0 IKAERO C[C@H](CCc1ccccc1)[NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000013726659 556293196 /nfs/dbraw/zinc/29/31/96/556293196.db2.gz OKLMWVCLFKSART-LJQANCHMSA-N 1 0 437.414 7.107 10 0 IKAERO O=C1CCCN1CCC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000013727668 556293730 /nfs/dbraw/zinc/29/37/30/556293730.db2.gz PLCLOJGBLQJHGL-UHFFFAOYSA-N 1 0 441.786 5.328 10 0 IKAERO CCOc1cccc(C[NH2+]CCc2ccc(OC)c(OC)c2)c1OCc1ccccc1F ZINC000013729928 556294745 /nfs/dbraw/zinc/29/47/45/556294745.db2.gz MKPYMIAKTLVYME-UHFFFAOYSA-N 1 0 439.527 5.153 10 0 IKAERO CCOc1cccc(C[NH2+]CCc2ccccc2F)c1OCc1ccc(Cl)cc1Cl ZINC000013730091 556295254 /nfs/dbraw/zinc/29/52/54/556295254.db2.gz SBCWZXGKHRXYHV-UHFFFAOYSA-N 1 0 448.365 6.443 10 0 IKAERO CCOc1cccc(C[NH2+]Cc2ccc(C)cc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730133 556295265 /nfs/dbraw/zinc/29/52/65/556295265.db2.gz QNHVNWCTVFGFDR-UHFFFAOYSA-N 1 0 430.375 6.569 10 0 IKAERO Brc1ccc(-c2ccc(C[NH2+]C3CCCCCC3)o2)c(Br)c1 ZINC000013730736 556295548 /nfs/dbraw/zinc/29/55/48/556295548.db2.gz MUPPFMZQXMZKRZ-UHFFFAOYSA-N 1 0 427.180 6.284 10 0 IKAERO CCOc1cc(C[NH2+]CCCn2ccnc2)cc(Cl)c1OCc1ccccc1Cl ZINC000010314037 556330393 /nfs/dbraw/zinc/33/03/93/556330393.db2.gz ZDMHXMIWYHPUMR-UHFFFAOYSA-N 1 0 434.367 5.348 10 0 IKAERO Cc1c(C[NH2+]CCc2c[nH]c3ccccc23)c2ccccc2n1Cc1ccccc1Cl ZINC000010315640 556330813 /nfs/dbraw/zinc/33/08/13/556330813.db2.gz RMGOQTZERAGMFY-UHFFFAOYSA-N 1 0 427.979 6.465 10 0 IKAERO Cc1c(C[NH2+]CCc2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315621 556330897 /nfs/dbraw/zinc/33/08/97/556330897.db2.gz FYKXABFNLPPILD-UHFFFAOYSA-N 1 0 441.377 6.776 10 0 IKAERO Cc1ccccc1-c1cccc(C[N@@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3cccnc3)C2)c1 ZINC000012025832 556387757 /nfs/dbraw/zinc/38/77/57/556387757.db2.gz XHMMBAZAAGEPMW-VPUSJEBWSA-N 1 0 425.576 5.070 10 0 IKAERO COc1ccccc1CC(=[NH2+])N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@H]2C1 ZINC000136052345 556688376 /nfs/dbraw/zinc/68/83/76/556688376.db2.gz VWBOQFANCXZMAU-DQEYMECFSA-N 1 0 438.571 5.112 10 0 IKAERO COc1ccc(-c2nn(-c3ccccc3F)cc2C[NH2+]CCc2nc(C)c(C)s2)cc1 ZINC000019720860 556876455 /nfs/dbraw/zinc/87/64/55/556876455.db2.gz XITMWZRSZBJYDG-UHFFFAOYSA-N 1 0 436.556 5.093 10 0 IKAERO Fc1ccc(-c2n[nH]cc2C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3cc(F)ccc3F)C2)cc1 ZINC000023130337 557018291 /nfs/dbraw/zinc/01/82/91/557018291.db2.gz FVVCAPIEMMLHDM-MRXNPFEDSA-N 1 0 437.469 5.264 10 0 IKAERO CCOc1cc(C[NH2+]C[C@@H]2CCCN2CC)cc(Cl)c1OCc1ccccc1Cl ZINC000022936257 557053055 /nfs/dbraw/zinc/05/30/55/557053055.db2.gz XEJANOGUIOTULN-IBGZPJMESA-N 1 0 437.411 5.545 10 0 IKAERO CC[C@@H](C)[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000010474924 557221116 /nfs/dbraw/zinc/22/11/16/557221116.db2.gz HSTJAPIYYYDTNP-CYBMUJFWSA-N 1 0 427.180 5.679 10 0 IKAERO COc1c(Br)cc(Br)cc1C[NH2+]CCc1ccc(Cl)cc1 ZINC000013721274 557387848 /nfs/dbraw/zinc/38/78/48/557387848.db2.gz JZBOMBJPGKKUIG-UHFFFAOYSA-N 1 0 433.571 5.206 10 0 IKAERO Cc1ccc2cc(C[NH2+][C@@H](C)c3cccc4ccccc43)c(N3CCC(O)CC3)nc2c1 ZINC000011996207 562980164 /nfs/dbraw/zinc/98/01/64/562980164.db2.gz LBMJLTNBFVVRJH-FQEVSTJZSA-N 1 0 425.576 5.508 10 0 IKAERO Fc1ccc(CCC[NH+]2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022029396 563025425 /nfs/dbraw/zinc/02/54/25/563025425.db2.gz IYWFOWPCJVOCMB-UHFFFAOYSA-N 1 0 432.583 5.182 10 0 IKAERO c1ccc(C(c2ccccc2)c2ccc(OCC[NH+]3CCCCCC3)c3ccccc32)cc1 ZINC000028955497 563070160 /nfs/dbraw/zinc/07/01/60/563070160.db2.gz ZYNCWOZUNPLFLG-UHFFFAOYSA-N 1 0 435.611 7.275 10 0 IKAERO CSc1ccc([C@@H](c2cccs2)c2ccc(OCC[NH+]3CCCCCC3)cc2)cc1 ZINC000029130537 563075619 /nfs/dbraw/zinc/07/56/19/563075619.db2.gz DUTJIEXNTATGER-SANMLTNESA-N 1 0 437.674 6.905 10 0 IKAERO CC(C)[N@@H+]1CCc2c(sc(NC(=O)C3CCCC3)c2-c2nc3ccccc3s2)C1 ZINC000036381386 563093769 /nfs/dbraw/zinc/09/37/69/563093769.db2.gz RTEZUGMAQAKUQL-UHFFFAOYSA-N 1 0 425.623 5.920 10 0 IKAERO CC[NH+](CC)CCOc1ccc(/C(=C(/Cl)c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000077285668 568785117 /nfs/dbraw/zinc/78/51/17/568785117.db2.gz DGYJRRRBRZXBGM-OCEACIFDSA-N 1 0 440.414 7.216 10 0 in-vitro IKAERO CC(C)C[NH+](CC(C)C)C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000675058464 569157822 /nfs/dbraw/zinc/15/78/22/569157822.db2.gz HMVYMIFGUOXALF-GDLZYMKVSA-N 1 0 444.663 5.543 10 0 IKAERO CC[NH+](CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1Cl ZINC000077285664 569293079 /nfs/dbraw/zinc/29/30/79/569293079.db2.gz UFYSLPYWKZFZJV-OCEACIFDSA-N 1 0 440.414 7.216 10 0 in-vitro IKAERO CC(C)C[NH+]1CCC(O)(c2ccc3oc(C(=O)Nc4ccc(Cl)cc4)cc3c2)CC1 ZINC000012217705 519720618 /nfs/dbraw/zinc/72/06/18/519720618.db2.gz VMQGJMODPDFRMI-UHFFFAOYSA-N 1 0 426.944 5.278 10 0 IKAERO CCCOc1c(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)cc1OC ZINC000020934077 520292791 /nfs/dbraw/zinc/29/27/91/520292791.db2.gz JGWIBDSBYMTEAX-QLOAFGCXSA-N 1 0 436.434 6.085 10 0 IKAERO CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCc1ccc(C)cc1 ZINC000020874289 520708981 /nfs/dbraw/zinc/70/89/81/520708981.db2.gz TYLCBBMFHHSIED-ZEUXBMAMSA-N 1 0 433.636 6.811 10 0 IKAERO CCOc1cc(C[NH2+]C2CCCCCC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874778 520709973 /nfs/dbraw/zinc/70/99/73/520709973.db2.gz RNJMFPWQUAPZHQ-UHFFFAOYSA-N 1 0 446.429 6.548 10 0 IKAERO CCOc1cc(C[NH2+]Cc2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874669 520724832 /nfs/dbraw/zinc/72/48/32/520724832.db2.gz HFDOKHGCCDGZJX-UHFFFAOYSA-N 1 0 440.381 6.025 10 0 IKAERO CCN1CCC[C@@H]1C[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000035805254 521639648 /nfs/dbraw/zinc/63/96/48/521639648.db2.gz AYNCOJRNZXQCMB-CQSZACIVSA-N 1 0 442.195 5.046 10 0 IKAERO COc1c(Br)cc(C[NH2+][C@@H](C)CCc2ccccc2)cc1Br ZINC000020927501 521777710 /nfs/dbraw/zinc/77/77/10/521777710.db2.gz CXUADDUQWDRHOB-ZDUSSCGKSA-N 1 0 427.180 5.331 10 0 IKAERO COc1cc(C[NH2+]C2CCCCCC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873898 522442078 /nfs/dbraw/zinc/44/20/78/522442078.db2.gz JKPMZZVWIMSSJE-UHFFFAOYSA-N 1 0 432.402 6.158 10 0 IKAERO COc1cc(C[NH2+]CC(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876347 522445698 /nfs/dbraw/zinc/44/56/98/522445698.db2.gz WAKNTGSTVGMFIQ-UHFFFAOYSA-N 1 0 447.200 6.089 10 0 IKAERO COc1cc(C[NH2+]CCc2c[nH]c3ccccc23)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020875030 522454130 /nfs/dbraw/zinc/45/41/30/522454130.db2.gz OBQZKGIBEYTWDE-UHFFFAOYSA-N 1 0 434.967 6.050 10 0 IKAERO COc1ccc(-c2nc(C[N@@H+]3CCC[C@H](COc4ccccc4C)C3)c(C)o2)c(OC)c1 ZINC000012209672 523203172 /nfs/dbraw/zinc/20/31/72/523203172.db2.gz YWGFFRWBPJAFOW-FQEVSTJZSA-N 1 0 436.552 5.267 10 0 IKAERO COc1ccc(CC[NH2+]Cc2c(OCc3ccc(C)cc3)ccc3ccccc32)cc1OC ZINC000020874186 523973353 /nfs/dbraw/zinc/97/33/53/523973353.db2.gz UMUIXWDAIKZRNC-UHFFFAOYSA-N 1 0 441.571 6.077 10 0 IKAERO COc1ccc(CC[NH2+]Cc2cc(Br)ccc2OCc2ccc(C)cc2)cc1 ZINC000020874614 523975308 /nfs/dbraw/zinc/97/53/08/523975308.db2.gz KBSWQNRMBMZBAO-UHFFFAOYSA-N 1 0 440.381 5.677 10 0 IKAERO COc1ccc(C[NH2+]Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1 ZINC000020876539 524073115 /nfs/dbraw/zinc/07/31/15/524073115.db2.gz VRFVVHAEDXMFLR-UHFFFAOYSA-N 1 0 446.772 5.980 10 0 IKAERO COc1ccc(NC(=O)CC[C@@H]2CCC[N@H+](Cc3ccc4cc(F)ccc4n3)C2)c(C)c1 ZINC000012318752 524482051 /nfs/dbraw/zinc/48/20/51/524482051.db2.gz DBXWTHZJMZUBNK-IBGZPJMESA-N 1 0 435.543 5.322 10 0 IKAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]CCc2ccc(F)cc2)cc1 ZINC000020874612 524628502 /nfs/dbraw/zinc/62/85/02/524628502.db2.gz ZMUPUGYDPWQPKY-UHFFFAOYSA-N 1 0 428.345 5.808 10 0 IKAERO Cc1ccc(COc2ccc3ccccc3c2C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000020874152 524630684 /nfs/dbraw/zinc/63/06/84/524630684.db2.gz GASUIXADESIMOZ-WCVZLHJISA-N 1 0 439.643 7.422 10 0 IKAERO Cc1ccc(COc2ccc3ccccc3c2C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000020874154 524630964 /nfs/dbraw/zinc/63/09/64/524630964.db2.gz GASUIXADESIMOZ-BTOZMGQASA-N 1 0 439.643 7.422 10 0 IKAERO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCC[N@H+](Cc2cccs2)C1 ZINC000020782648 525006282 /nfs/dbraw/zinc/00/62/82/525006282.db2.gz PKLHIQGXQCCSBZ-OAQYLSRUSA-N 1 0 426.589 5.955 10 0 IKAERO Cc1c(C[NH2+]CCCN2CCOCC2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000020477817 525724563 /nfs/dbraw/zinc/72/45/63/525724563.db2.gz XBWWKXVMEPJJRG-UHFFFAOYSA-N 1 0 446.422 5.117 10 0 IKAERO Cc1cc(Br)ccc1-c1ccc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)o1 ZINC000020875881 526160647 /nfs/dbraw/zinc/16/06/47/526160647.db2.gz FTQXFCUDOUQJAI-MDQWUCQQSA-N 1 0 428.414 6.856 10 0 IKAERO Oc1ccc(C[N@@H+]2CCC[C@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)cc1 ZINC000020782553 526344880 /nfs/dbraw/zinc/34/48/80/526344880.db2.gz GJDIENXBXRMBQX-NRFANRHFSA-N 1 0 440.522 5.430 10 0 IKAERO c1csc(C[N@H+]2CCCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)c1 ZINC000022851436 526581643 /nfs/dbraw/zinc/58/16/43/526581643.db2.gz UOPIKSGKELVVDH-UHFFFAOYSA-N 1 0 444.604 5.019 10 0 IKAERO O=C(c1ccc(OC2CC[NH+](Cc3cccc(-c4ccco4)c3)CC2)cc1)N1CCCC1 ZINC000012386177 526708128 /nfs/dbraw/zinc/70/81/28/526708128.db2.gz KGOJQYOCNVPCCR-UHFFFAOYSA-N 1 0 430.548 5.226 10 0 IKAERO O[C@@]1(C(F)(F)F)C2=C(CCCC2)[NH2+]N1c1nc(-c2ccc(Br)cc2)cs1 ZINC000016957494 527681830 /nfs/dbraw/zinc/68/18/30/527681830.db2.gz SQRUDMHVQWHIRH-BLLLJJGKSA-N 1 0 446.292 5.190 10 0 IKAERO FC(F)(F)c1ccc2c(c1)nc([C@@H]1CCCO1)n2C1CC[NH+](Cc2ccsc2)CC1 ZINC000012247698 527684207 /nfs/dbraw/zinc/68/42/07/527684207.db2.gz ZMUQEMQRXWAKAJ-FQEVSTJZSA-N 1 0 435.515 5.805 10 0 IKAERO COc1ccc(C[NH+]2CCC(N(C(=O)c3cccs3)c3ccc(C)cc3)CC2)cc1O ZINC000034683292 555818788 /nfs/dbraw/zinc/81/87/88/555818788.db2.gz NIZLNESHYOCNJR-UHFFFAOYSA-N 1 0 436.577 5.082 10 0 IKAERO Cc1cccc(CNC(=O)c2ccc(C)nc2C2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000034725813 555882097 /nfs/dbraw/zinc/88/20/97/555882097.db2.gz MGTUUNMNXATRSH-UHFFFAOYSA-N 1 0 431.555 5.147 10 0 IKAERO COc1cc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)ccc1O ZINC000043083382 556106595 /nfs/dbraw/zinc/10/65/95/556106595.db2.gz AWTQRVCUZUXRNS-QGZVFWFLSA-N 1 0 431.458 5.189 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1c(OCc2ccc(Cl)cc2)ccc2ccccc21 ZINC000013718675 556288332 /nfs/dbraw/zinc/28/83/32/556288332.db2.gz QOTAHAKLKALXKT-UHFFFAOYSA-N 1 0 431.963 6.413 10 0 IKAERO COc1ccccc1CC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1F ZINC000013718832 556288369 /nfs/dbraw/zinc/28/83/69/556288369.db2.gz VYHWXNMXMXBOSP-UHFFFAOYSA-N 1 0 444.344 5.508 10 0 IKAERO CCOc1cc(C[NH2+]CCc2ccccc2OC)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013719275 556288682 /nfs/dbraw/zinc/28/86/82/556288682.db2.gz YJINPJFFBKVCMM-UHFFFAOYSA-N 1 0 439.983 5.967 10 0 IKAERO CCCCOCCC[NH2+]Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000013719951 556289109 /nfs/dbraw/zinc/28/91/09/556289109.db2.gz NUVMILAUMMOHCL-UHFFFAOYSA-N 1 0 426.384 5.877 10 0 IKAERO COc1ccccc1C[NH2+]Cc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000013720455 556289406 /nfs/dbraw/zinc/28/94/06/556289406.db2.gz GLRJOXWCBJEYJT-UHFFFAOYSA-N 1 0 432.347 5.879 10 0 IKAERO CCCCOCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000013720118 556289415 /nfs/dbraw/zinc/28/94/15/556289415.db2.gz HEGPQQUENXQICF-UHFFFAOYSA-N 1 0 440.809 5.978 10 0 IKAERO Clc1ccc(CC[NH2+]Cc2c(OCc3ccccc3Cl)ccc3ccccc32)cc1 ZINC000013720958 556289885 /nfs/dbraw/zinc/28/98/85/556289885.db2.gz JIQBETTWSAOHQL-UHFFFAOYSA-N 1 0 436.382 7.058 10 0 IKAERO COc1cc(C[NH2+]CCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccccc1F ZINC000013721121 556290218 /nfs/dbraw/zinc/29/02/18/556290218.db2.gz AXKRARYHTDUQQD-UHFFFAOYSA-N 1 0 434.338 6.052 10 0 IKAERO Cc1ccc(COc2ccc(Br)cc2C[NH2+]CCc2ccc(Cl)cc2)cc1 ZINC000013721398 556290332 /nfs/dbraw/zinc/29/03/32/556290332.db2.gz KOZVDKRFVMQDFH-UHFFFAOYSA-N 1 0 444.800 6.322 10 0 IKAERO COc1cc(C[NH2+]CCCOC(C)C)cc(Br)c1OCc1ccccc1F ZINC000013721747 556290614 /nfs/dbraw/zinc/29/06/14/556290614.db2.gz RVORVFVMYYAIIT-UHFFFAOYSA-N 1 0 440.353 5.081 10 0 IKAERO COc1cccc(C[NH2+]CCc2ccc(Cl)cc2Cl)c1OCc1ccc(C)cc1 ZINC000013723219 556291492 /nfs/dbraw/zinc/29/14/92/556291492.db2.gz PJRGLWOLQQQVJQ-UHFFFAOYSA-N 1 0 430.375 6.222 10 0 IKAERO Clc1ccccc1COc1ccc(Br)cc1C[NH2+]CCC1=CCCCC1 ZINC000013723597 556291927 /nfs/dbraw/zinc/29/19/27/556291927.db2.gz RJSAMUYGQMCNKC-UHFFFAOYSA-N 1 0 434.805 6.662 10 0 IKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000013725342 556292461 /nfs/dbraw/zinc/29/24/61/556292461.db2.gz FLWYKBXSXBLRIL-GOSISDBHSA-N 1 0 444.402 6.692 10 0 IKAERO C[C@H](CCc1ccccc1)[NH2+]Cc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000013725685 556292481 /nfs/dbraw/zinc/29/24/81/556292481.db2.gz UABCMRFRKLOQEY-GOSISDBHSA-N 1 0 442.372 6.278 10 0 IKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccccc1F ZINC000013725828 556292767 /nfs/dbraw/zinc/29/27/67/556292767.db2.gz VIYUHDIFEBFTIB-SFHVURJKSA-N 1 0 427.947 6.178 10 0 IKAERO COc1cc(C[NH2+][C@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccccc1Cl ZINC000013725808 556292779 /nfs/dbraw/zinc/29/27/79/556292779.db2.gz KSRNOGLXBJAWJS-GOSISDBHSA-N 1 0 444.402 6.692 10 0 IKAERO COc1cc(C[NH2+][C@@H](C)CCc2ccccc2)cc(Cl)c1OCc1ccccc1Cl ZINC000013725804 556292824 /nfs/dbraw/zinc/29/28/24/556292824.db2.gz KSRNOGLXBJAWJS-SFHVURJKSA-N 1 0 444.402 6.692 10 0 IKAERO CCOc1cccc(C[NH2+]CCc2ccc(OC)cc2)c1OCc1ccccc1Cl ZINC000013729789 556294726 /nfs/dbraw/zinc/29/47/26/556294726.db2.gz QQUJEHLXZVDTAD-UHFFFAOYSA-N 1 0 425.956 5.659 10 0 IKAERO CCOc1cccc(C[NH2+]Cc2ccc3c(c2)OCO3)c1OCc1ccc(Cl)cc1 ZINC000013730180 556295225 /nfs/dbraw/zinc/29/52/25/556295225.db2.gz JEFHXPQGJGAGBL-UHFFFAOYSA-N 1 0 425.912 5.336 10 0 IKAERO Clc1ccc(Cn2cc(C[NH2+]C3C4CC5CC(C4)CC3C5)c3ccccc32)c(Cl)c1 ZINC000010315484 556330419 /nfs/dbraw/zinc/33/04/19/556330419.db2.gz UJBQNFHOXLLJAZ-UHFFFAOYSA-N 1 0 439.430 6.911 10 0 IKAERO CCOc1cc(C[NH2+]CCCn2ccnc2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000010314036 556330474 /nfs/dbraw/zinc/33/04/74/556330474.db2.gz NOIWTQFEWMKMPA-UHFFFAOYSA-N 1 0 434.367 5.348 10 0 IKAERO Cc1c(C[NH2+]Cc2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315627 556330795 /nfs/dbraw/zinc/33/07/95/556330795.db2.gz MKVRHOXQPRCPKI-UHFFFAOYSA-N 1 0 427.350 6.734 10 0 IKAERO Cc1c(C[NH2+]C(C)(C)CC(C)(C)C)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315651 556330852 /nfs/dbraw/zinc/33/08/52/556330852.db2.gz CVXCXYQKOWYKCF-UHFFFAOYSA-N 1 0 431.451 7.609 10 0 IKAERO Brc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)ccc1OCc1ccccc1 ZINC000010436591 556334490 /nfs/dbraw/zinc/33/44/90/556334490.db2.gz XUPPIANKZTXGCT-UHFFFAOYSA-N 1 0 426.398 5.942 10 0 IKAERO Brc1cc(C[NH2+]CCc2c[nH]c3ccccc23)ccc1OCc1ccccc1 ZINC000010475275 556335979 /nfs/dbraw/zinc/33/59/79/556335979.db2.gz IJMJXRXNBCMEMY-UHFFFAOYSA-N 1 0 435.365 5.842 10 0 IKAERO O=C1CC[C@@H]2C[N@@H+](Cc3ccc4c(c3)Cc3ccccc3-4)CC[C@@H]2N1Cc1ccc(F)cc1 ZINC000012054836 556393814 /nfs/dbraw/zinc/39/38/14/556393814.db2.gz GOJKZKINMJMCGM-LXFBAYGMSA-N 1 0 440.562 5.410 10 0 IKAERO C[NH+](C)[C@@H]1CCN(Cc2ccc3ccccc3c2)C[C@@H]1CCC(=O)Nc1ccc(F)cc1 ZINC000015008048 556482354 /nfs/dbraw/zinc/48/23/54/556482354.db2.gz VZWZAIFQLGCGNI-JYFHCDHNSA-N 1 0 433.571 5.150 10 0 IKAERO C[C@H](C[N@H+](C)CCc1ccccc1)[C@@](Cc1ccccc1)(OC(=O)C1CC1)c1ccccc1 ZINC000032105877 556529681 /nfs/dbraw/zinc/52/96/81/556529681.db2.gz XHHFHXFMUPLIHH-AYWVHJORSA-N 1 0 441.615 5.888 10 0 IKAERO C[C@H](C[N@H+](C)CCc1ccccc1)[C@](Cc1ccccc1)(OC(=O)C1CC1)c1ccccc1 ZINC000033717715 556566985 /nfs/dbraw/zinc/56/69/85/556566985.db2.gz XHHFHXFMUPLIHH-HLADLETHSA-N 1 0 441.615 5.888 10 0 IKAERO O[C@]1(C(F)(F)F)C2=C(CCCC2)[NH2+]N1c1nc(-c2ccc(Br)cc2)cs1 ZINC000016957492 556650685 /nfs/dbraw/zinc/65/06/85/556650685.db2.gz SQRUDMHVQWHIRH-WBMJQRKESA-N 1 0 446.292 5.190 10 0 IKAERO Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCC[NH3+])c1 ZINC000043195768 556661231 /nfs/dbraw/zinc/66/12/31/556661231.db2.gz GXGVWEMSSIKHOZ-UHFFFAOYSA-N 1 0 432.951 6.272 10 0 in-vitro IKAERO COc1cc2cc(C[NH2+]Cc3cc4ccccc4s3)c(-c3cccs3)nc2cc1OC ZINC000064152481 556823151 /nfs/dbraw/zinc/82/31/51/556823151.db2.gz CFKDTLBHHOYTQL-UHFFFAOYSA-N 1 0 446.597 6.485 10 0 IKAERO Fc1ccc(-c2n[nH]cc2C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3cc(F)ccc3F)C2)cc1 ZINC000023130340 557018241 /nfs/dbraw/zinc/01/82/41/557018241.db2.gz FVVCAPIEMMLHDM-INIZCTEOSA-N 1 0 437.469 5.264 10 0 IKAERO CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936118 557052771 /nfs/dbraw/zinc/05/27/71/557052771.db2.gz BVILHXKDNNRKQC-HXUWFJFHSA-N 1 0 437.411 5.545 10 0 IKAERO CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)cc(Br)c1OCc1ccccc1 ZINC000022936157 557052937 /nfs/dbraw/zinc/05/29/37/557052937.db2.gz SRVAWHSWMZNZAV-HXUWFJFHSA-N 1 0 447.417 5.001 10 0 IKAERO COc1c(Br)cc(Br)cc1C[NH2+][C@H](C)CCc1ccccc1 ZINC000013726225 557388112 /nfs/dbraw/zinc/38/81/12/557388112.db2.gz XHTXGZPCGPPLMX-CYBMUJFWSA-N 1 0 427.180 5.331 10 0 IKAERO CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccc(C(C)C)cc1 ZINC000001890143 562925211 /nfs/dbraw/zinc/92/52/11/562925211.db2.gz FVVPWVFWOOMXEZ-ZIADKAODSA-N 1 0 429.604 6.825 10 0 in-man IKAERO O=C(OCC[NH+]1CCCCCC1)C1(Cc2ccc(F)cc2)c2ccccc2-c2ccccc21 ZINC000013864177 563013513 /nfs/dbraw/zinc/01/35/13/563013513.db2.gz PEZDWMXLQVKMQB-UHFFFAOYSA-N 1 0 443.562 5.754 10 0 IKAERO CC[NH+](CC)CCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(C)cc2)cc1 ZINC000026576119 563033660 /nfs/dbraw/zinc/03/36/60/563033660.db2.gz ZHMCVCIURRJGLE-UHFFFAOYSA-N 1 0 441.571 6.750 10 0 IKAERO CN(C(=O)c1ccc(F)cc1)C1CC[NH+](CCC(c2ccccc2)c2ccccc2)CC1 ZINC000028347215 563053147 /nfs/dbraw/zinc/05/31/47/563053147.db2.gz RXHQMKRGTPDDSJ-UHFFFAOYSA-N 1 0 430.567 5.584 10 0 IKAERO c1ccc(C(c2ccccc2)c2c(OCC[NH+]3CCCCCC3)ccc3ccccc32)cc1 ZINC000028955483 563070194 /nfs/dbraw/zinc/07/01/94/563070194.db2.gz RBYLOFHIKLFAHP-UHFFFAOYSA-N 1 0 435.611 7.275 10 0 IKAERO CSc1ccc([C@H](c2cccs2)c2ccc(OCC[NH+]3CCCCCC3)cc2)cc1 ZINC000029130535 563075553 /nfs/dbraw/zinc/07/55/53/563075553.db2.gz DUTJIEXNTATGER-AREMUKBSSA-N 1 0 437.674 6.905 10 0 IKAERO NC(=[NH2+])c1cc2c(cccc2O[C@H](CNC(=O)Nc2ccccc2)c2ccccc2)s1 ZINC000045357357 563132713 /nfs/dbraw/zinc/13/27/13/563132713.db2.gz YDLRKIGZKOOXGX-HXUWFJFHSA-N 1 0 430.533 5.127 10 0 IKAERO C[N@@H+]1CCCN(c2ccc(-c3cc(/C=C4/C(=O)Nc5ccc(Cl)cc54)co3)cc2)CC1 ZINC000209791486 569255846 /nfs/dbraw/zinc/25/58/46/569255846.db2.gz FAHZUOXCMHDDAD-LPYMAVHISA-N 1 0 433.939 5.235 10 0 IKAERO Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)CC1 ZINC000020240725 569357698 /nfs/dbraw/zinc/35/76/98/569357698.db2.gz ZBMQUQGREQNQLC-DRSNIGMVSA-N 1 0 444.019 5.456 10 0 IKAERO CSc1cccc(Nc2cc(C(=O)NCC[NH+]3CCCCCC3)c3ccccc3n2)c1 ZINC000009680844 569560211 /nfs/dbraw/zinc/56/02/11/569560211.db2.gz KUFMNNNEWXGOPH-UHFFFAOYSA-N 1 0 434.609 5.306 10 0 IKAERO