smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name FC1(F)CSC2(C[NH2+]C2)C1 306186172 534425889 /nfs/dbraw/zinc/42/58/89/534425889.db2.gz AWOFXEXDGHVZET-UHFFFAOYSA-N 1 0 165.208 1.101 40 0 ADABRO CCCC[C@@H]([NH3+])[C@H](O)C(F)(F)F 141165605 534903042 /nfs/dbraw/zinc/90/30/42/534903042.db2.gz YQBIREVKWONSGA-RITPCOANSA-N 1 0 185.189 1.427 40 0 ADABRO C[NH2+][C@@H]1CCCN(c2ccccn2)C1 53204670 536366205 /nfs/dbraw/zinc/36/62/05/536366205.db2.gz USMPHKHLSDRTOZ-SNVBAGLBSA-N 1 0 191.278 1.270 40 0 ADABRO CN1CCCc2ccc(C[NH3+])cc21 20439623 536397945 /nfs/dbraw/zinc/39/79/45/536397945.db2.gz QJMPUHICDVIDSD-UHFFFAOYSA-N 1 0 176.263 1.528 40 0 ADABRO C[NH2+][C@H]1CCCN(c2ccccn2)C1 53204671 536415306 /nfs/dbraw/zinc/41/53/06/536415306.db2.gz USMPHKHLSDRTOZ-JTQLQIEISA-N 1 0 191.278 1.270 40 0 ADABRO CC(C)[NH2+]CCN1CCCC1 20126883 537780513 /nfs/dbraw/zinc/78/05/13/537780513.db2.gz XGZHZPXRRLLJED-UHFFFAOYSA-N 1 0 156.273 1.080 40 0 in-vitro ADABRO CC[C@@H](CO)[NH2+]C1CCSCC1 35120763 537796300 /nfs/dbraw/zinc/79/63/00/537796300.db2.gz OMXKEYDYXHJDMK-QMMMGPOBSA-N 1 0 189.324 1.243 40 0 ADABRO CCOC(=O)c1cccc(C[NH2+]C)c1 685937142 537812270 /nfs/dbraw/zinc/81/22/70/537812270.db2.gz JTASHJQNKRVKOA-UHFFFAOYSA-N 1 0 193.246 1.583 40 0 ADABRO CCOC(=O)[C@H]1C[C@H]1C[NH2+]C(C)C 685937350 537813334 /nfs/dbraw/zinc/81/33/34/537813334.db2.gz QGVIJNUPZLVFQR-IUCAKERBSA-N 1 0 185.267 1.184 40 0 ADABRO CCOC(=O)[C@H]1C[C@@H]1C[NH2+]C(C)C 685937348 537814010 /nfs/dbraw/zinc/81/40/10/537814010.db2.gz QGVIJNUPZLVFQR-BDAKNGLRSA-N 1 0 185.267 1.184 40 0 ADABRO CCOC(=O)[C@@H]1C[C@H]1C[NH2+]C(C)C 685937349 537814417 /nfs/dbraw/zinc/81/44/17/537814417.db2.gz QGVIJNUPZLVFQR-DTWKUNHWSA-N 1 0 185.267 1.184 40 0 ADABRO CCOC(=O)[C@@H]1C[C@@H]1C[NH2+]C(C)C 685937351 537814441 /nfs/dbraw/zinc/81/44/41/537814441.db2.gz QGVIJNUPZLVFQR-RKDXNWHRSA-N 1 0 185.267 1.184 40 0 ADABRO C[C@H](C[NH3+])[C@H](O)c1ccccc1 39390067 537834009 /nfs/dbraw/zinc/83/40/09/537834009.db2.gz RWQFRJRWVSFINF-SCZZXKLOSA-N 1 0 165.236 1.315 40 0 ADABRO CCCCCn1cc[nH+]c1N 41053185 537839526 /nfs/dbraw/zinc/83/95/26/537839526.db2.gz BZGNBEDZZHYWHI-UHFFFAOYSA-N 1 0 153.229 1.656 40 0 ADABRO CCCCC(=O)[C@H]1CCC[NH2+]1 41167264 537843403 /nfs/dbraw/zinc/84/34/03/537843403.db2.gz NCPHZQGQJXFVEC-MRVPVSSYSA-N 1 0 155.241 1.498 40 0 ADABRO CC[C@H](C)[C@@H]([NH3+])c1nnc(C)[nH]1 48630527 537855643 /nfs/dbraw/zinc/85/56/43/537855643.db2.gz VGMXCYGOFAIOLY-CAHLUQPWSA-N 1 0 168.244 1.159 40 0 ADABRO CC[C@@H](C)[C@H]([NH3+])c1nnc(C)[nH]1 48630524 537855681 /nfs/dbraw/zinc/85/56/81/537855681.db2.gz VGMXCYGOFAIOLY-VDTYLAMSSA-N 1 0 168.244 1.159 40 0 ADABRO CC[C@H](C)[C@H]([NH3+])c1nnc(C)[nH]1 48630525 537855895 /nfs/dbraw/zinc/85/58/95/537855895.db2.gz VGMXCYGOFAIOLY-FSPLSTOPSA-N 1 0 168.244 1.159 40 0 ADABRO CC[C@@H](C)[C@@H]([NH3+])c1nnc(C)[nH]1 48630526 537856328 /nfs/dbraw/zinc/85/63/28/537856328.db2.gz VGMXCYGOFAIOLY-IYSWYEEDSA-N 1 0 168.244 1.159 40 0 ADABRO CCc1nnc([C@H]([NH3+])C(C)(C)C)[nH]1 48630813 537859053 /nfs/dbraw/zinc/85/90/53/537859053.db2.gz BCAANVOMDASSAS-ZETCQYMHSA-N 1 0 182.271 1.413 40 0 ADABRO Cc1nnc([C@H]([NH3+])C(C)(C)C)[nH]1 48630574 537860107 /nfs/dbraw/zinc/86/01/07/537860107.db2.gz NPBMWFYGVYRKTL-LURJTMIESA-N 1 0 168.244 1.159 40 0 ADABRO Nc1ccc([C@@H]2CCC[NH2+]C2)cn1 74306862 537866201 /nfs/dbraw/zinc/86/62/01/537866201.db2.gz NCRKPDCTVNIJQB-MRVPVSSYSA-N 1 0 177.251 1.131 40 0 ADABRO Nc1ccc([C@H]2CCC[NH2+]C2)cn1 74306865 537867864 /nfs/dbraw/zinc/86/78/64/537867864.db2.gz NCRKPDCTVNIJQB-QMMMGPOBSA-N 1 0 177.251 1.131 40 0 ADABRO C[C@H]([NH3+])c1cncc(Cl)c1 211596432 538189077 /nfs/dbraw/zinc/18/90/77/538189077.db2.gz HVGKGOMAGDQVDC-YFKPBYRVSA-N 1 0 156.616 1.755 40 0 ADABRO Cc1ccc([C@@H]2CN(C)C[C@H]2[NH3+])cc1 216435264 538192320 /nfs/dbraw/zinc/19/23/20/538192320.db2.gz SSIPRKPZXTXVPK-NWDGAFQWSA-N 1 0 190.290 1.351 40 0 ADABRO CC[C@@H]1[NH2+]CCC[C@]12CCC(=O)N2C 306132235 538298112 /nfs/dbraw/zinc/29/81/12/538298112.db2.gz LCJVUOXBFBNQQU-ONGXEEELSA-N 1 0 196.294 1.139 40 0 ADABRO CC(C)(C)[NH2+]Cc1cccc(=O)[nH]1 232502405 541322961 /nfs/dbraw/zinc/32/29/61/541322961.db2.gz SQSWKCQPTHBTKE-UHFFFAOYSA-N 1 0 180.251 1.263 40 0 ADABRO C[C@H](O)[C@@H]([NH3+])c1ccccc1Cl 41203321 571980701 /nfs/dbraw/zinc/98/07/01/571980701.db2.gz ZASARIKEPRMRES-IMTBSYHQSA-N 1 0 185.654 1.721 40 0 ADABRO C[N@@H+]1CC[C@H](Oc2ccc(F)cn2)C1 585653492 757246953 /nfs/dbraw/zinc/24/69/53/757246953.db2.gz GLLFNCGWRXMEJD-VIFPVBQESA-N 1 0 196.225 1.304 40 0 ADABRO C[N@@H+]1CC[C@@H](Oc2ccc(F)cn2)C1 585653491 757250048 /nfs/dbraw/zinc/25/00/48/757250048.db2.gz GLLFNCGWRXMEJD-SECBINFHSA-N 1 0 196.225 1.304 40 0 ADABRO CCC(=O)NC[C@H]1CCC(C)(C)C[NH2+]1 686978363 757311429 /nfs/dbraw/zinc/31/14/29/757311429.db2.gz ZQVITFRZZVUNAG-SECBINFHSA-N 1 0 198.310 1.291 40 0 ADABRO CCC(=O)NC[C@@H]1CCC(C)(C)C[NH2+]1 686978364 757312889 /nfs/dbraw/zinc/31/28/89/757312889.db2.gz ZQVITFRZZVUNAG-VIFPVBQESA-N 1 0 198.310 1.291 40 0 ADABRO CCO[C@H](C[NH3+])c1ccsc1 43124335 572101299 /nfs/dbraw/zinc/10/12/99/572101299.db2.gz AVDJVMOFYVMSIG-MRVPVSSYSA-N 1 0 171.265 1.784 40 0 ADABRO COCCCCC[NH2+]C1CSC1 393345675 572165365 /nfs/dbraw/zinc/16/53/65/572165365.db2.gz BKDXKLKHQSNWLV-UHFFFAOYSA-N 1 0 189.324 1.508 40 0 ADABRO C[C@H]1CCCC[N@@H+]1CCn1nccn1 888107039 757563913 /nfs/dbraw/zinc/56/39/13/757563913.db2.gz QIQHXUCCKKDFKG-JTQLQIEISA-N 1 0 194.282 1.153 40 0 ADABRO C[C@@H]1CCCC[N@@H+]1CCn1nccn1 888107040 757564240 /nfs/dbraw/zinc/56/42/40/757564240.db2.gz QIQHXUCCKKDFKG-SNVBAGLBSA-N 1 0 194.282 1.153 40 0 ADABRO c1cnn(CC[NH+]2CCCCCC2)n1 888106917 757564349 /nfs/dbraw/zinc/56/43/49/757564349.db2.gz CNFJZXLYCLUJLJ-UHFFFAOYSA-N 1 0 194.282 1.154 40 0 ADABRO c1cc2c(cc1[C@H]1CC[NH2+]C1)CCO2 50267067 572872442 /nfs/dbraw/zinc/87/24/42/572872442.db2.gz ZHADVGBHUASOGT-NSHDSACASA-N 1 0 189.258 1.698 40 0 ADABRO CCOC(=O)C1=CC[C@@H]2CC[C@H]1[N@@H+]2C 59128657 572965784 /nfs/dbraw/zinc/96/57/84/572965784.db2.gz YNQKCHQJQNRNHW-PSASIEDQSA-N 1 0 195.262 1.342 40 0 in-vitro ADABRO FC1(F)CC[C@@H]2[NH2+]CC[C@H]21 258541242 573146755 /nfs/dbraw/zinc/14/67/55/573146755.db2.gz OKAMUGJSOUBBSO-RITPCOANSA-N 1 0 147.168 1.394 40 0 ADABRO [NH3+][C@H](c1cccc(F)n1)C1CC1 104666293 573153846 /nfs/dbraw/zinc/15/38/46/573153846.db2.gz LBCZCZXODDPNRU-VIFPVBQESA-N 1 0 166.199 1.631 40 0 ADABRO COc1cc(F)n2c[nH+]cc2c1 238365794 573350623 /nfs/dbraw/zinc/35/06/23/573350623.db2.gz QGMHVEWLQMYCPI-UHFFFAOYSA-N 1 0 166.155 1.482 40 0 ADABRO C[C@@H]1CC[C@@H](C(F)F)C[NH2+]1 258637843 573353365 /nfs/dbraw/zinc/35/33/65/573353365.db2.gz YNBPCYXUWWCTTE-PHDIDXHHSA-N 1 0 149.184 1.640 40 0 ADABRO CCOC(=O)[C@H]1C[NH2+]C[C@H]1CC(C)C 126182659 573408047 /nfs/dbraw/zinc/40/80/47/573408047.db2.gz KWWYNLUVHHSKEG-ZJUUUORDSA-N 1 0 199.294 1.431 40 0 ADABRO C[C@H](O)[C@@H]([NH3+])c1ccc(F)cc1 41168232 571977997 /nfs/dbraw/zinc/97/79/97/571977997.db2.gz HPHULVZWOLCSFD-IMTBSYHQSA-N 1 0 169.199 1.206 40 0 ADABRO CCC[NH2+]C[C@@H]1C[C@@H]1C(=O)OCC 238216995 572096978 /nfs/dbraw/zinc/09/69/78/572096978.db2.gz BSEJCIHMFWKBGN-IUCAKERBSA-N 1 0 185.267 1.185 40 0 ADABRO [NH3+]C12CCCC(C1)C2 196604140 572343380 /nfs/dbraw/zinc/34/33/80/572343380.db2.gz OYMPKVPCPDUKQH-UHFFFAOYSA-N 1 0 111.188 1.278 40 0 ADABRO [NH3+]Cc1c[nH]c2ccc(F)c(F)c12 107343579 573536690 /nfs/dbraw/zinc/53/66/90/573536690.db2.gz LLALBYVTOURVPJ-UHFFFAOYSA-N 1 0 182.173 1.905 40 0 ADABRO COc1ccc(F)cc1C1([NH3+])COC1 258803210 573585468 /nfs/dbraw/zinc/58/54/68/573585468.db2.gz WXDDJGFWKXYDTA-UHFFFAOYSA-N 1 0 197.209 1.019 40 0 ADABRO CC[C@H]([NH3+])c1cscn1 82409627 573030171 /nfs/dbraw/zinc/03/01/71/573030171.db2.gz MXRDASZDVHAKBF-YFKPBYRVSA-N 1 0 142.227 1.553 40 0 ADABRO FC1(F)CC[C@H]2[NH2+]CC[C@H]21 258541232 573147028 /nfs/dbraw/zinc/14/70/28/573147028.db2.gz OKAMUGJSOUBBSO-PHDIDXHHSA-N 1 0 147.168 1.394 40 0 ADABRO Cc1cc(N)nc2[nH]ccc12 238456733 573600622 /nfs/dbraw/zinc/60/06/22/573600622.db2.gz GBTXYLBLYXBLDY-UHFFFAOYSA-N 1 0 147.181 1.454 40 0 ADABRO C[C@H]1CC[C@@H](C(F)F)C[NH2+]1 258637839 573356444 /nfs/dbraw/zinc/35/64/44/573356444.db2.gz YNBPCYXUWWCTTE-NTSWFWBYSA-N 1 0 149.184 1.640 40 0 ADABRO COc1cc(Cl)n2c[nH+]cc2c1 238361331 573363396 /nfs/dbraw/zinc/36/33/96/573363396.db2.gz OKPUYBGLMYCIBB-UHFFFAOYSA-N 1 0 182.610 1.996 40 0 ADABRO F[C@H]1CCC[C@]2(CC[NH2+]C2)C1 258637548 573368386 /nfs/dbraw/zinc/36/83/86/573368386.db2.gz YJVLCEDPVFFQQY-IUCAKERBSA-N 1 0 157.232 1.878 40 0 ADABRO O=C1CCC[N@@H+](C2CC2)CC1 107219428 573418015 /nfs/dbraw/zinc/41/80/15/573418015.db2.gz RPEZRXVEUNIHAW-UHFFFAOYSA-N 1 0 153.225 1.204 40 0 ADABRO CC[C@@H]([NH3+])c1ccon1 82411372 573653169 /nfs/dbraw/zinc/65/31/69/573653169.db2.gz AZXGSJJVLUISNL-RXMQYKEDSA-N 1 0 126.159 1.084 40 0 ADABRO CN(CC[NH3+])[C@H]1C[C@@H]1c1ccccc1 308662670 573667275 /nfs/dbraw/zinc/66/72/75/573667275.db2.gz QWZUBAJBWMQTMI-NEPJUHHUSA-N 1 0 190.290 1.433 40 0 ADABRO CN(CC[NH3+])[C@H]1C[C@H]1c1ccccc1 308662672 573668427 /nfs/dbraw/zinc/66/84/27/573668427.db2.gz QWZUBAJBWMQTMI-RYUDHWBXSA-N 1 0 190.290 1.433 40 0 ADABRO C[NH2+][C@H]1CCOC2(CCC2)C1 86900741 573681781 /nfs/dbraw/zinc/68/17/81/573681781.db2.gz JVYRKVDZHSDIPT-QMMMGPOBSA-N 1 0 155.241 1.308 40 0 ADABRO Cc1cc2c(C[NH3+])ccnc2[nH]1 238500353 573742564 /nfs/dbraw/zinc/74/25/64/573742564.db2.gz SYWWWMNSRHXPKX-UHFFFAOYSA-N 1 0 161.208 1.330 40 0 ADABRO Cc1cc2ccc(C[NH3+])nc2[nH]1 238509767 573770637 /nfs/dbraw/zinc/77/06/37/573770637.db2.gz WWHCHBLDJCTRJK-UHFFFAOYSA-N 1 0 161.208 1.330 40 0 ADABRO CC(C)([NH3+])c1cnc2[nH]ccc2c1 238157328 573838955 /nfs/dbraw/zinc/83/89/55/573838955.db2.gz BJHBFQFPJUSMSI-UHFFFAOYSA-N 1 0 175.235 1.757 40 0 ADABRO CC(C)([NH3+])c1cc(F)ccn1 238150510 573849027 /nfs/dbraw/zinc/84/90/27/573849027.db2.gz CACMEUXLLGNZFX-UHFFFAOYSA-N 1 0 154.188 1.415 40 0 ADABRO O=C1c2ccccc2[C@H]2C[NH2+]CC[C@H]12 224727602 573856432 /nfs/dbraw/zinc/85/64/32/573856432.db2.gz VCBRMDJGNZTTRW-WDEREUQCSA-N 1 0 187.242 1.576 40 0 ADABRO C1=C(c2cncs2)CC[NH2+]C1 84331056 573861582 /nfs/dbraw/zinc/86/15/82/573861582.db2.gz UOMHIVOWENCAEZ-UHFFFAOYSA-N 1 0 166.249 1.520 40 0 ADABRO [NH3+]C1(c2ccc(F)cc2F)COC1 84345837 573864494 /nfs/dbraw/zinc/86/44/94/573864494.db2.gz UNKZWFLCDBCWKL-UHFFFAOYSA-N 1 0 185.173 1.149 40 0 ADABRO [NH3+]C1(c2cc(F)cc(F)c2)COC1 84345834 573864516 /nfs/dbraw/zinc/86/45/16/573864516.db2.gz MHQMBGTYBFDBAH-UHFFFAOYSA-N 1 0 185.173 1.149 40 0 ADABRO Cn1ccc2ccc(C[NH3+])nc21 238551926 573877204 /nfs/dbraw/zinc/87/72/04/573877204.db2.gz GOVVDYICFDGFJH-UHFFFAOYSA-N 1 0 161.208 1.032 40 0 ADABRO CCC1([NH3+])CCSCC1 76577028 573883500 /nfs/dbraw/zinc/88/35/00/573883500.db2.gz KNSCROOCSCPKAI-UHFFFAOYSA-N 1 0 145.271 1.621 40 0 ADABRO [NH3+]C1CC2CC(C1)C2 145059610 573916649 /nfs/dbraw/zinc/91/66/49/573916649.db2.gz HFUFZENWUXYUSM-UHFFFAOYSA-N 1 0 111.188 1.134 40 0 ADABRO CC(C)[C@@H]([NH3+])c1cc(N)ccn1 104147080 573957228 /nfs/dbraw/zinc/95/72/28/573957228.db2.gz UGFVGWWBPJMTLV-SECBINFHSA-N 1 0 165.240 1.320 40 0 ADABRO Cc1n[nH]c2ccc(C[NH3+])cc12 82217412 573989347 /nfs/dbraw/zinc/98/93/47/573989347.db2.gz OFGCISRIBXCDPL-UHFFFAOYSA-N 1 0 161.208 1.330 40 0 ADABRO C[C@@H](CCO)C1CC[NH2+]CC1 113208853 574048088 /nfs/dbraw/zinc/04/80/88/574048088.db2.gz QPVNMDQHBZKJGM-QMMMGPOBSA-N 1 0 157.257 1.005 40 0 ADABRO C[C@H](CCO)C1CC[NH2+]CC1 113208851 574048103 /nfs/dbraw/zinc/04/81/03/574048103.db2.gz QPVNMDQHBZKJGM-MRVPVSSYSA-N 1 0 157.257 1.005 40 0 ADABRO c1cc2c3c(c1)ccc[n+]3CO2 87666 1169055884 /nfs/dbraw/zinc/05/58/84/1169055884.db2.gz NPCJOBZFXLTYMA-UHFFFAOYSA-N 1 0 158.180 1.477 40 0 ADABRO CN(C)c1cc[nH+]c(N(C)C)c1 331201 1169055985 /nfs/dbraw/zinc/05/59/85/1169055985.db2.gz LLIVLXCHWFJUAK-UHFFFAOYSA-N 1 0 165.240 1.214 40 0 ADABRO FC(F)(F)C(F)(F)C1C[NH2+]C1 18679028 1169058581 /nfs/dbraw/zinc/05/85/81/1169058581.db2.gz SKWSVVYDRWAXPY-UHFFFAOYSA-N 1 0 175.100 1.403 40 0 ADABRO CCOC(=O)C[C@H]1C[NH+]2CCC1CC2 38812127 1169083144 /nfs/dbraw/zinc/08/31/44/1169083144.db2.gz PSXUTDAPCUAJER-JTQLQIEISA-N 1 0 197.278 1.281 40 0 ADABRO Cc1ncccc1O[C@@H]1CCC[NH2+]C1 60250783 1169098125 /nfs/dbraw/zinc/09/81/25/1169098125.db2.gz QOVCQZOTGFOYJG-SNVBAGLBSA-N 1 0 192.262 1.521 40 0 ADABRO CN1CCC[C@]2(CCCC[NH2+]2)C1 82401777 1169108664 /nfs/dbraw/zinc/10/86/64/1169108664.db2.gz REHPHQPZJRELLK-SNVBAGLBSA-N 1 0 168.284 1.224 40 0 ADABRO CN1CCC[C@@]2(CCCC[NH2+]2)C1 82401778 1169109149 /nfs/dbraw/zinc/10/91/49/1169109149.db2.gz REHPHQPZJRELLK-JTQLQIEISA-N 1 0 168.284 1.224 40 0 ADABRO [NH3+]Cc1cnc2sccc2c1 82851037 1169111900 /nfs/dbraw/zinc/11/19/00/1169111900.db2.gz YTMVUVYUOLZMCI-UHFFFAOYSA-N 1 0 164.233 1.755 40 0 ADABRO CC(C)([NH3+])Cc1c[nH]c2ncccc12 82881894 1169112286 /nfs/dbraw/zinc/11/22/86/1169112286.db2.gz ZWIIJENDJSUCQM-UHFFFAOYSA-N 1 0 189.262 1.843 40 0 ADABRO CC(C)([NH3+])c1cc(Cl)ccn1 83271584 1169114089 /nfs/dbraw/zinc/11/40/89/1169114089.db2.gz ULWJINSQBNCLKR-UHFFFAOYSA-N 1 0 170.643 1.929 40 0 in-vitro ADABRO CCCC(=O)OC1CC[NH2+]CC1 88243225 1169127853 /nfs/dbraw/zinc/12/78/53/1169127853.db2.gz FNCPWWQBPOBMIQ-UHFFFAOYSA-N 1 0 171.240 1.082 40 0 ADABRO OCc1c[nH+]cc2cc[nH]c12 95845577 1169130972 /nfs/dbraw/zinc/13/09/72/1169130972.db2.gz QBISPLWOYBEAIJ-UHFFFAOYSA-N 1 0 148.165 1.055 40 0 ADABRO Oc1c[nH+]cc2cc[nH]c12 96306935 1169132853 /nfs/dbraw/zinc/13/28/53/1169132853.db2.gz QDSZTBJKYDINPU-UHFFFAOYSA-N 1 0 134.138 1.269 40 0 ADABRO Cc1cc([N+](C)=O)ccc1C(N)=O 96361348 1169132888 /nfs/dbraw/zinc/13/28/88/1169132888.db2.gz QKHCNCIENJTMLT-UHFFFAOYSA-O 1 0 179.199 1.134 40 0 ADABRO C[C@@H]1C[NH+]=C(c2ccc(O)cc2)N1 100025284 1169133163 /nfs/dbraw/zinc/13/31/63/1169133163.db2.gz PMBQYJGSKZZJKC-SSDOTTSWSA-N 1 0 176.219 1.131 40 0 ADABRO CC1(C)CC(C)(C)[NH2+]1 113375582 1169147630 /nfs/dbraw/zinc/14/76/30/1169147630.db2.gz LQUFHIPRZXGNBM-UHFFFAOYSA-N 1 0 113.204 1.537 40 0 ADABRO CO[C@H]1CC[C@H](C[NH3+])CC1 113221204 1169147806 /nfs/dbraw/zinc/14/78/06/1169147806.db2.gz VBAPKBJGWWZEDK-OCAPTIKFSA-N 1 0 143.230 1.150 40 0 ADABRO Cn1cc(-c2cc(N)cc[nH+]2)cn1 122737464 1169163185 /nfs/dbraw/zinc/16/31/85/1169163185.db2.gz LJOUPBQFDPUZJT-UHFFFAOYSA-N 1 0 174.207 1.064 40 0 ADABRO CN1CC[NH+]([Si](C)(C)C)CC1 196694160 673972732 /nfs/dbraw/zinc/97/27/32/673972732.db2.gz DRZJLAKXDHZRLU-UHFFFAOYSA-N 1 0 172.348 1.069 40 0 ADABRO Cc1ccc2c(c1)OC[C@@H]([NH3+])CO2 136679623 1169194059 /nfs/dbraw/zinc/19/40/59/1169194059.db2.gz AWXTXQUULLKLPG-QMMMGPOBSA-N 1 0 179.219 1.094 40 0 ADABRO Cc1ccc2c(c1)OC[C@H]([NH3+])CO2 136679579 1169194478 /nfs/dbraw/zinc/19/44/78/1169194478.db2.gz AWXTXQUULLKLPG-MRVPVSSYSA-N 1 0 179.219 1.094 40 0 ADABRO C[NH2+][C@H]1CC[C@@H](OC)CC1 140168463 1169202288 /nfs/dbraw/zinc/20/22/88/1169202288.db2.gz ZBUSNXOOCDOHST-ZKCHVHJHSA-N 1 0 143.230 1.163 40 0 ADABRO [NH3+]C1CCC(OC(F)(F)F)CC1 145801016 1169227287 /nfs/dbraw/zinc/22/72/87/1169227287.db2.gz KAJZYZBAEIDGGU-UHFFFAOYSA-N 1 0 183.173 1.793 40 0 ADABRO [NH3+][C@H]1CC[C@H](OC(F)(F)F)CC1 145801208 1169229407 /nfs/dbraw/zinc/22/94/07/1169229407.db2.gz KAJZYZBAEIDGGU-OLQVQODUSA-N 1 0 183.173 1.793 40 0 ADABRO CC1(C#N)CCC([NH3+])CC1 147125548 1169234810 /nfs/dbraw/zinc/23/48/10/1169234810.db2.gz YGYJKSYPGFXNGC-UHFFFAOYSA-N 1 0 138.214 1.418 40 0 ADABRO Cc1c[nH+]c(N)c(C)c1C 147584853 1169236483 /nfs/dbraw/zinc/23/64/83/1169236483.db2.gz SJVSGHLEQDJCTR-UHFFFAOYSA-N 1 0 136.198 1.589 40 0 ADABRO CC1(C)C(=O)C2CC[NH+]1CC2 149924939 1169253270 /nfs/dbraw/zinc/25/32/70/1169253270.db2.gz SPEQMFXWAHTACU-UHFFFAOYSA-N 1 0 153.225 1.060 40 0 ADABRO CC[NH+](CC)P(C)C 168500913 1169289228 /nfs/dbraw/zinc/28/92/28/1169289228.db2.gz HWSDJCTYOVVIPO-UHFFFAOYSA-N 1 0 133.175 1.985 40 0 ADABRO Cc1ncn(C[C@@H]2C[NH2+]C[C@H]2C)c1C 721074631 674076584 /nfs/dbraw/zinc/07/65/84/674076584.db2.gz QJJHNYBGUCDVCA-KCJUWKMLSA-N 1 0 193.294 1.355 40 0 ADABRO CO[C@H]1C[C@@H](Cn2cc(C)nc2C)C1 721105131 674076617 /nfs/dbraw/zinc/07/66/17/674076617.db2.gz HRPGNDDIBHLTIQ-PHIMTYICSA-N 1 0 194.278 1.925 40 0 ADABRO C[NH2+][C@@H](C)CC(=O)OC(C)(C)C 200858684 1169301458 /nfs/dbraw/zinc/30/14/58/1169301458.db2.gz SEWLXVPMNZROPH-ZETCQYMHSA-N 1 0 173.256 1.326 40 0 ADABRO Fc1cc(C2CC[NH2+]CC2)ccn1 202114229 1169305347 /nfs/dbraw/zinc/30/53/47/1169305347.db2.gz BHCDGPFTSOECIL-UHFFFAOYSA-N 1 0 180.226 1.688 40 0 ADABRO FC1(F)C[C@H]2CC[C@@H]1C[NH2+]2 211803738 1169329844 /nfs/dbraw/zinc/32/98/44/1169329844.db2.gz WRIONTXKBJJURC-PHDIDXHHSA-N 1 0 147.168 1.394 40 0 ADABRO [NH3+]Cc1ncccc1C(F)F 212049227 1169332105 /nfs/dbraw/zinc/33/21/05/1169332105.db2.gz IMXKPULFCJOESX-UHFFFAOYSA-N 1 0 158.151 1.478 40 0 ADABRO COc1nc(Cl)ccc1C[NH3+] 212532449 1169332442 /nfs/dbraw/zinc/33/24/42/1169332442.db2.gz FKEBUOUBEHEYDU-UHFFFAOYSA-N 1 0 172.615 1.202 40 0 ADABRO Fc1cnccc1[C@H]1CCC[NH2+]C1 212864909 1169333901 /nfs/dbraw/zinc/33/39/01/1169333901.db2.gz GMZNSSJIPNJOKB-QMMMGPOBSA-N 1 0 180.226 1.688 40 0 ADABRO Fc1cncc([C@H]2CCC[NH2+]C2)c1 212865067 1169334383 /nfs/dbraw/zinc/33/43/83/1169334383.db2.gz ZBRLEVGSWHRKEI-QMMMGPOBSA-N 1 0 180.226 1.688 40 0 ADABRO Fc1cnccc1[C@@H]1CCC[NH2+]C1 212864856 1169334426 /nfs/dbraw/zinc/33/44/26/1169334426.db2.gz GMZNSSJIPNJOKB-MRVPVSSYSA-N 1 0 180.226 1.688 40 0 ADABRO Fc1cncc([C@@H]2CCC[NH2+]C2)c1 212865001 1169334525 /nfs/dbraw/zinc/33/45/25/1169334525.db2.gz ZBRLEVGSWHRKEI-MRVPVSSYSA-N 1 0 180.226 1.688 40 0 ADABRO [NH3+]Cc1ccnc2[nH]cc(Cl)c12 219719768 1169345452 /nfs/dbraw/zinc/34/54/52/1169345452.db2.gz RKSIFLGTTMREHF-UHFFFAOYSA-N 1 0 181.626 1.675 40 0 ADABRO [NH3+]Cc1ccnc2[nH]cc(F)c12 219726492 1169346566 /nfs/dbraw/zinc/34/65/66/1169346566.db2.gz XRRVEILVDCARDL-UHFFFAOYSA-N 1 0 165.171 1.161 40 0 ADABRO CC1(C)[NH2+]CCc2ccc(O)cc21 219502993 1169347468 /nfs/dbraw/zinc/34/74/68/1169347468.db2.gz VAGOAMAYMPPEKF-UHFFFAOYSA-N 1 0 177.247 1.773 40 0 ADABRO CNC(=O)[C@@H]([NH3+])CCC1CCCCC1 221275617 1169349399 /nfs/dbraw/zinc/34/93/99/1169349399.db2.gz JSTGCBMHBSGFKS-JTQLQIEISA-N 1 0 198.310 1.420 40 0 ADABRO [NH3+][C@H]1COCc2cc(Cl)ccc21 238636219 1169421636 /nfs/dbraw/zinc/42/16/36/1169421636.db2.gz IHDMXFBKHRVDPX-VIFPVBQESA-N 1 0 183.638 1.870 40 0 ADABRO [NH3+][C@@H]1COCc2cc(Cl)ccc21 238644817 1169421978 /nfs/dbraw/zinc/42/19/78/1169421978.db2.gz IHDMXFBKHRVDPX-SECBINFHSA-N 1 0 183.638 1.870 40 0 ADABRO OCc1cccc(C2CC[NH2+]CC2)n1 238694053 1169422951 /nfs/dbraw/zinc/42/29/51/1169422951.db2.gz CUZPZYBOEJFMBV-UHFFFAOYSA-N 1 0 192.262 1.041 40 0 ADABRO [NH3+]Cc1cc(OC(F)F)ccn1 238675871 1169422968 /nfs/dbraw/zinc/42/29/68/1169422968.db2.gz KTVKTRDXKTXJRH-UHFFFAOYSA-N 1 0 174.150 1.142 40 0 ADABRO COC12CCC(C[NH3+])(CC1)CC2 259720556 1169442582 /nfs/dbraw/zinc/44/25/82/1169442582.db2.gz LTOBLONUJFMGAV-UHFFFAOYSA-N 1 0 169.268 1.685 40 0 ADABRO CCOC(=O)C1(F)CCC([NH3+])CC1 260327133 1169448640 /nfs/dbraw/zinc/44/86/40/1169448640.db2.gz XXMUQNLALLLNMF-UHFFFAOYSA-N 1 0 189.230 1.159 40 0 ADABRO [NH3+]C[C@H]1CC[C@@H](F)CC1 260141403 1169449316 /nfs/dbraw/zinc/44/93/16/1169449316.db2.gz YAMTXZMIWLTVKR-KNVOCYPGSA-N 1 0 131.194 1.473 40 0 ADABRO Cn1ccc2c(C[NH3+])ccnc21 306227381 1169467704 /nfs/dbraw/zinc/46/77/04/1169467704.db2.gz WNBQVWFZMPPINP-UHFFFAOYSA-N 1 0 161.208 1.032 40 0 ADABRO [NH3+]CCC12CC(C1)C2 585669987 1169689487 /nfs/dbraw/zinc/68/94/87/1169689487.db2.gz NPDNNRZPIXXZFH-UHFFFAOYSA-N 1 0 111.188 1.135 40 0 ADABRO COC(C)(C)[C@H]1CC[C@H]([NH3+])CC1 606301556 1169694948 /nfs/dbraw/zinc/69/49/48/1169694948.db2.gz KKGOPTSEUZNSEV-KYZUINATSA-N 1 0 171.284 1.929 40 0 ADABRO F[C@@H]1C[C@@H]2CCC[C@H](C1)[NH2+]2 606302566 1169694952 /nfs/dbraw/zinc/69/49/52/1169694952.db2.gz ZELMZWZXYGWLCK-RNLVFQAGSA-N 1 0 143.205 1.629 40 0 ADABRO F[C@H]1C[C@@H]2CCC[C@H](C1)[NH2+]2 606302567 1169694956 /nfs/dbraw/zinc/69/49/56/1169694956.db2.gz ZELMZWZXYGWLCK-WHUPJOBBSA-N 1 0 143.205 1.629 40 0 ADABRO [NH3+][C@H]1C[C@H](C(F)(F)F)C1 606301574 1169695188 /nfs/dbraw/zinc/69/51/88/1169695188.db2.gz MJHSTECNTRJFSB-JPYJGEKTSA-N 1 0 139.120 1.286 40 0 ADABRO [NH3+][C@H]1C[C@@H](C(F)(F)F)C1 606301575 1169695327 /nfs/dbraw/zinc/69/53/27/1169695327.db2.gz MJHSTECNTRJFSB-ZXZARUISSA-N 1 0 139.120 1.286 40 0 ADABRO FC1C[C@@H]2CCC[C@H](C1)[NH2+]2 606302561 1169695330 /nfs/dbraw/zinc/69/53/30/1169695330.db2.gz ZELMZWZXYGWLCK-IEESLHIDSA-N 1 0 143.205 1.629 40 0 ADABRO CC[NH2+]CCC[C@@H](C)OC 52602386 566258525 /nfs/dbraw/zinc/25/85/25/566258525.db2.gz MQXOVHJUYMGTQP-MRVPVSSYSA-N 1 0 145.246 1.411 40 0 ADABRO C[NH2+]CCC[C@@H](C)OC 52602385 566256652 /nfs/dbraw/zinc/25/66/52/566256652.db2.gz OTIBDNPGQUBBMC-SSDOTTSWSA-N 1 0 131.219 1.021 40 0 ADABRO CC[NH2+]CCCCCOC 52602416 566256927 /nfs/dbraw/zinc/25/69/27/566256927.db2.gz NIWGUSYYQZHCGD-UHFFFAOYSA-N 1 0 145.246 1.413 40 0 ADABRO CC[NH2+]CCC[C@H](C)OC 52602388 566258557 /nfs/dbraw/zinc/25/85/57/566258557.db2.gz MQXOVHJUYMGTQP-QMMMGPOBSA-N 1 0 145.246 1.411 40 0 ADABRO C[NH2+]CCC[C@H](C)OC 52602383 566258988 /nfs/dbraw/zinc/25/89/88/566258988.db2.gz OTIBDNPGQUBBMC-ZETCQYMHSA-N 1 0 131.219 1.021 40 0 ADABRO [NH3+]Cc1cccnc1OC(F)F 1504245042 1170608700 /nfs/dbraw/zinc/60/87/00/1170608700.db2.gz POSZZQITJAAYAV-UHFFFAOYSA-N 1 0 174.150 1.142 40 0 ADABRO [NH3+]Cc1nccc(OC(F)F)c1F 1504244699 1170609143 /nfs/dbraw/zinc/60/91/43/1170609143.db2.gz BOFOOGHZRIDKOP-UHFFFAOYSA-N 1 0 192.140 1.281 40 0 ADABRO [NH3+]Cc1cc(OC(F)F)c(F)cn1 1504244877 1170610079 /nfs/dbraw/zinc/61/00/79/1170610079.db2.gz LELMJCWIVSNNEZ-UHFFFAOYSA-N 1 0 192.140 1.281 40 0 ADABRO C[C@H]([NH3+])c1ccn(CC(F)F)n1 1548919203 1170650295 /nfs/dbraw/zinc/65/02/95/1170650295.db2.gz JMYWAZYZQYKLHD-YFKPBYRVSA-N 1 0 175.182 1.168 40 0 ADABRO CCCn1nc([C@@H](C)[NH3+])cc1C 1548919453 1170650419 /nfs/dbraw/zinc/65/04/19/1170650419.db2.gz WPFNUCOGRYSTSY-MRVPVSSYSA-N 1 0 167.256 1.621 40 0 ADABRO C[C@@H]([NH3+])c1ccn(CC(F)(F)F)n1 1548919472 1170651595 /nfs/dbraw/zinc/65/15/95/1170651595.db2.gz ZCAQGYSJESYHBT-RXMQYKEDSA-N 1 0 193.172 1.465 40 0 ADABRO C[C@H]([NH3+])c1ccn(CC(F)(F)F)n1 1548919473 1170651759 /nfs/dbraw/zinc/65/17/59/1170651759.db2.gz ZCAQGYSJESYHBT-YFKPBYRVSA-N 1 0 193.172 1.465 40 0 ADABRO C[C@@H]([NH3+])c1ccn(CC(F)F)n1 1548919200 1170651767 /nfs/dbraw/zinc/65/17/67/1170651767.db2.gz JMYWAZYZQYKLHD-RXMQYKEDSA-N 1 0 175.182 1.168 40 0 ADABRO CCCn1nc([C@H](C)[NH3+])cc1C 1548919454 1170651783 /nfs/dbraw/zinc/65/17/83/1170651783.db2.gz WPFNUCOGRYSTSY-QMMMGPOBSA-N 1 0 167.256 1.621 40 0 ADABRO [NH3+][C@H]1CCC[C@@]2(CCCCOC2)[C@@H]1O 1547139804 1170651829 /nfs/dbraw/zinc/65/18/29/1170651829.db2.gz IYOWMHFRYWOXKZ-HBNTYKKESA-N 1 0 199.294 1.045 40 0 ADABRO [NH3+]C1CCc2ccccc21 1560406258 1170661450 /nfs/dbraw/zinc/66/14/50/1170661450.db2.gz YPPLSUUFXDQNLS-UHFFFAOYSA-N 1 0 132.186 1.472 40 0 ADABRO [NH3+]C(CO)c1cccc(Cl)c1 1560406268 1170661699 /nfs/dbraw/zinc/66/16/99/1170661699.db2.gz VTKLOZMWZNMEFK-UHFFFAOYSA-N 1 0 170.619 1.171 40 0 ADABRO CC([NH3+])c1ccccc1 1560406604 1170662052 /nfs/dbraw/zinc/66/20/52/1170662052.db2.gz GYCMIKAMUXYSRQ-UHFFFAOYSA-N 1 0 120.175 1.545 40 0 ADABRO CC1CN(C(=O)C(C)(C)C)CC[NH2+]1 1560404583 1170662326 /nfs/dbraw/zinc/66/23/26/1170662326.db2.gz JTVLZVNCCUZDRV-UHFFFAOYSA-N 1 0 183.275 1.016 40 0 ADABRO CCC1CCC[NH2+]1 1560407610 1170662642 /nfs/dbraw/zinc/66/26/42/1170662642.db2.gz GYSITTBNQBIYLP-UHFFFAOYSA-N 1 0 98.169 1.312 40 0 ADABRO CC(C)(C)OC(=O)N1CC2C[C@H]1C[NH2+]2 1560411681 1170662670 /nfs/dbraw/zinc/66/26/70/1170662670.db2.gz QKUFHBVFMPYQCS-QMMMGPOBSA-N 1 0 197.258 1.131 40 0 ADABRO [NH3+][C@H]1c2ccccc2CC1O 1560410122 1170662709 /nfs/dbraw/zinc/66/27/09/1170662709.db2.gz RVLSCUSWOXMMGX-VIFPVBQESA-N 1 0 148.185 1.147 40 0 ADABRO [NH3+]C1C[C@@H]1c1ccc(F)c(F)c1 1560407543 1170662798 /nfs/dbraw/zinc/66/27/98/1170662798.db2.gz OPQRYTMQCMYJRS-ZCFIWIBFSA-N 1 0 168.166 1.943 40 0 ADABRO CC([NH3+])c1cccc(F)c1 1560410007 1170662858 /nfs/dbraw/zinc/66/28/58/1170662858.db2.gz IJILUOPONOGMHQ-UHFFFAOYSA-N 1 0 138.165 1.684 40 0 ADABRO CC1O[C@@]2(CS1)C[NH+]1CCC2CC1 1560406252 1170662875 /nfs/dbraw/zinc/66/28/75/1170662875.db2.gz YKBOWXVISRZRGV-SNVBAGLBSA-N 1 0 198.311 1.724 40 0 ADABRO CC(C)(C)OC(=O)N1CCCC([NH3+])C1 1560411682 1170662897 /nfs/dbraw/zinc/66/28/97/1170662897.db2.gz 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/nfs/dbraw/zinc/82/33/39/571823339.db2.gz QOVCQZOTGFOYJG-JTQLQIEISA-N 1 0 192.262 1.521 40 0 ADABRO c1ccc(CO[C@@H]2C[NH2+]CCO2)cc1 39642269 571935556 /nfs/dbraw/zinc/93/55/56/571935556.db2.gz HGWZKONRQXYNTM-LLVKDONJSA-N 1 0 193.246 1.149 40 0 ADABRO C[C@H]1CNC[C@H](C)[NH+]1C(C)(C)C 39779834 571940916 /nfs/dbraw/zinc/94/09/16/571940916.db2.gz UPORNSUEXPGLFD-IUCAKERBSA-N 1 0 170.300 1.467 40 0 ADABRO C[C@H](O)[C@@H]([NH3+])c1cccc(Cl)c1 41203338 571980486 /nfs/dbraw/zinc/98/04/86/571980486.db2.gz MZZURCGUMUSESO-IMTBSYHQSA-N 1 0 185.654 1.721 40 0 ADABRO C[C@H](O)[C@@H]([NH3+])c1ccc(Cl)cc1 41203355 571980781 /nfs/dbraw/zinc/98/07/81/571980781.db2.gz XBAXSYKCTIVRON-IMTBSYHQSA-N 1 0 185.654 1.721 40 0 ADABRO CC(C)c1ncc(C[NH3+])cn1 48329467 571989887 /nfs/dbraw/zinc/98/98/87/571989887.db2.gz JNKBUCYGSZEIMB-UHFFFAOYSA-N 1 0 151.213 1.059 40 0 ADABRO O=[n+]1[nH]ccc2ccccc21 165207489 572010097 /nfs/dbraw/zinc/01/00/97/572010097.db2.gz WYLQWZHAYJQUGZ-UHFFFAOYSA-N 1 0 147.157 1.082 40 0 ADABRO 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VFGLPYFBSNRKJN-MRVPVSSYSA-N 1 0 157.257 1.005 40 0 ADABRO Nc1ccc(C2([NH3+])CCC2)cc1 104672717 573166082 /nfs/dbraw/zinc/16/60/82/573166082.db2.gz UFMAIZCBMHYMOQ-UHFFFAOYSA-N 1 0 162.236 1.607 40 0 ADABRO Nc1ccc(C2([NH3+])CCCC2)cc1 104673538 573168562 /nfs/dbraw/zinc/16/85/62/573168562.db2.gz PRNHZPKKNUSCDE-UHFFFAOYSA-N 1 0 176.263 1.997 40 0 ADABRO OCc1cccc([C@@H]2CCCC[NH2+]2)c1 104676147 573171391 /nfs/dbraw/zinc/17/13/91/573171391.db2.gz PGIZXFGEXWUXJJ-LBPRGKRZSA-N 1 0 191.274 1.994 40 0 ADABRO CCn1nc([C@@H](C)[NH3+])cc1C 258565502 573173959 /nfs/dbraw/zinc/17/39/59/573173959.db2.gz RCTGHPDQOMNZRH-SSDOTTSWSA-N 1 0 153.229 1.231 40 0 ADABRO CCn1nc([C@H](C)[NH3+])cc1C 258565505 573174999 /nfs/dbraw/zinc/17/49/99/573174999.db2.gz RCTGHPDQOMNZRH-ZETCQYMHSA-N 1 0 153.229 1.231 40 0 ADABRO [NH3+]C1(c2cnc3cc[nH]c3c2)CC1 104684103 573182518 /nfs/dbraw/zinc/18/25/18/573182518.db2.gz HKHRDHKUPZRVOK-UHFFFAOYSA-N 1 0 173.219 1.511 40 0 in-vitro ADABRO OCc1ccc([C@H]2CCCC[NH2+]2)cc1 104683807 573185100 /nfs/dbraw/zinc/18/51/00/573185100.db2.gz LIYYCXVHZFDWSM-GFCCVEGCSA-N 1 0 191.274 1.994 40 0 ADABRO OCc1cccc([C@H]2CCCC[NH2+]2)c1 104684280 573185800 /nfs/dbraw/zinc/18/58/00/573185800.db2.gz PGIZXFGEXWUXJJ-GFCCVEGCSA-N 1 0 191.274 1.994 40 0 ADABRO OCc1ccc([C@@H]2CCCC[NH2+]2)cc1 104683804 573186010 /nfs/dbraw/zinc/18/60/10/573186010.db2.gz LIYYCXVHZFDWSM-LBPRGKRZSA-N 1 0 191.274 1.994 40 0 ADABRO C[NH2+]C[C@H](F)c1ccccc1 238313547 573209894 /nfs/dbraw/zinc/20/98/94/573209894.db2.gz DAVMVZKODCLKHQ-VIFPVBQESA-N 1 0 153.200 1.917 40 0 ADABRO CC(C)c1[nH+]cn(C)c1N 104847386 573228220 /nfs/dbraw/zinc/22/82/20/573228220.db2.gz ATVLZDVQDWQOGA-UHFFFAOYSA-N 1 0 139.202 1.126 40 0 ADABRO CCCCC[N@H+](C)CCC(=O)OC 37171911 573233600 /nfs/dbraw/zinc/23/36/00/573233600.db2.gz ZWKFEVVFVAGPDE-UHFFFAOYSA-N 1 0 187.283 1.672 40 0 in-vitro ADABRO COC(=O)C1(C)CCC([NH3+])CC1 116474179 573284088 /nfs/dbraw/zinc/28/40/88/573284088.db2.gz BLJQBWDXAQDIDB-UHFFFAOYSA-N 1 0 171.240 1.067 40 0 ADABRO COc1cc(OC)cc(C2([NH3+])CC2)c1 74248258 573290352 /nfs/dbraw/zinc/29/03/52/573290352.db2.gz JKLSQESFRNWDBC-UHFFFAOYSA-N 1 0 193.246 1.652 40 0 ADABRO [NH3+][C@@H](c1ccc(O)cc1)C1CC1 74340895 573330454 /nfs/dbraw/zinc/33/04/54/573330454.db2.gz DEQTVSNEVTUFLS-SNVBAGLBSA-N 1 0 163.220 1.802 40 0 ADABRO [NH3+][C@H](c1ccc(O)cc1)C1CC1 74340898 573330668 /nfs/dbraw/zinc/33/06/68/573330668.db2.gz DEQTVSNEVTUFLS-JTQLQIEISA-N 1 0 163.220 1.802 40 0 ADABRO C[NH2+]C[C@@H](F)c1ccccc1 238357315 573342878 /nfs/dbraw/zinc/34/28/78/573342878.db2.gz DAVMVZKODCLKHQ-SECBINFHSA-N 1 0 153.200 1.917 40 0 ADABRO [NH3+]CC1(c2ccccc2F)CC(=O)C1 82999618 573354449 /nfs/dbraw/zinc/35/44/49/573354449.db2.gz SHGFSQFIIFHSEO-UHFFFAOYSA-N 1 0 193.221 1.385 40 0 ADABRO CC[C@@H]1C[NH2+]CC1(F)F 211684040 573362852 /nfs/dbraw/zinc/36/28/52/573362852.db2.gz DBQLMQZOPIULKK-RXMQYKEDSA-N 1 0 135.157 1.251 40 0 ADABRO F[C@H]1CCC[C@@]2(CC[NH2+]C2)C1 258637543 573368227 /nfs/dbraw/zinc/36/82/27/573368227.db2.gz YJVLCEDPVFFQQY-DTWKUNHWSA-N 1 0 157.232 1.878 40 0 ADABRO F[C@@H]1CCC[C@@]2(CC[NH2+]C2)C1 258637553 573371673 /nfs/dbraw/zinc/37/16/73/573371673.db2.gz YJVLCEDPVFFQQY-RKDXNWHRSA-N 1 0 157.232 1.878 40 0 ADABRO F[C@@H]1CCC[C@]2(CC[NH2+]C2)C1 258637538 573371932 /nfs/dbraw/zinc/37/19/32/573371932.db2.gz YJVLCEDPVFFQQY-BDAKNGLRSA-N 1 0 157.232 1.878 40 0 ADABRO C[C@@H]([NH3+])c1cc(C2CC2)n(C)n1 107160959 573391372 /nfs/dbraw/zinc/39/13/72/573391372.db2.gz SSIMPUYVBQQBMU-ZCFIWIBFSA-N 1 0 165.240 1.317 40 0 ADABRO COc1cnccc1[C@H]1CC[NH2+]C1 259444662 573418464 /nfs/dbraw/zinc/41/84/64/573418464.db2.gz UZUPBWJOUMAQHD-QMMMGPOBSA-N 1 0 178.235 1.167 40 0 ADABRO COc1cnccc1[C@@H]1CC[NH2+]C1 259444659 573421317 /nfs/dbraw/zinc/42/13/17/573421317.db2.gz UZUPBWJOUMAQHD-MRVPVSSYSA-N 1 0 178.235 1.167 40 0 ADABRO COc1cccnc1C(C)(C)[NH3+] 75085277 573476511 /nfs/dbraw/zinc/47/65/11/573476511.db2.gz LOWFFKHFHVZSPS-UHFFFAOYSA-N 1 0 166.224 1.284 40 0 ADABRO Cc1cc(O[C@@H]2CCC[C@H]2[NH3+])ncn1 75121018 573487565 /nfs/dbraw/zinc/48/75/65/573487565.db2.gz BCCNOFNERVKYLI-RKDXNWHRSA-N 1 0 193.250 1.044 40 0 ADABRO Cc1nc2c(O)cccn2c1C 57832108 573489641 /nfs/dbraw/zinc/48/96/41/573489641.db2.gz WGDXYOKSBKQFSP-UHFFFAOYSA-N 1 0 162.192 1.657 40 0 ADABRO C[C@H]([NH3+])c1cnc(Cl)nc1 238435228 573540895 /nfs/dbraw/zinc/54/08/95/573540895.db2.gz IIPPNGGHPWLUHP-BYPYZUCNSA-N 1 0 157.604 1.150 40 0 ADABRO C[C@@H]([NH3+])C1CC(F)C1 257828824 573533256 /nfs/dbraw/zinc/53/32/56/573533256.db2.gz IOMRLRQEKKTUAN-IISSFJTQSA-N 1 0 117.167 1.082 40 0 ADABRO C[C@H]([NH3+])C1CC(F)C1 257828825 573533344 /nfs/dbraw/zinc/53/33/44/573533344.db2.gz IOMRLRQEKKTUAN-KXGSVCODSA-N 1 0 117.167 1.082 40 0 ADABRO Cc1nc(O[C@@H]2CC[NH2+]C2)sc1C 83533229 573540913 /nfs/dbraw/zinc/54/09/13/573540913.db2.gz ZCMJBVNYAMPUBP-MRVPVSSYSA-N 1 0 198.291 1.501 40 0 ADABRO Cc1nc(O[C@H]2CC[NH2+]C2)sc1C 83533230 573543474 /nfs/dbraw/zinc/54/34/74/573543474.db2.gz ZCMJBVNYAMPUBP-QMMMGPOBSA-N 1 0 198.291 1.501 40 0 ADABRO C[C@H]([NH3+])c1ccc2c(c1)NCCO2 84882545 573551739 /nfs/dbraw/zinc/55/17/39/573551739.db2.gz NUVWVCBXUZDRMG-ZETCQYMHSA-N 1 0 178.235 1.511 40 0 in-vitro ADABRO FC(F)(F)[C@@H]1CC12CC[NH2+]CC2 257832948 573575759 /nfs/dbraw/zinc/57/57/59/573575759.db2.gz KEZYHOOXSNMTIG-ZCFIWIBFSA-N 1 0 179.185 1.938 40 0 ADABRO FC(F)(F)[C@H]1CC12CC[NH2+]CC2 257832947 573579115 /nfs/dbraw/zinc/57/91/15/573579115.db2.gz KEZYHOOXSNMTIG-LURJTMIESA-N 1 0 179.185 1.938 40 0 ADABRO CC(C)([NH3+])c1ccc(F)cn1 96868455 573651354 /nfs/dbraw/zinc/65/13/54/573651354.db2.gz SNVOEFAFELPMAG-UHFFFAOYSA-N 1 0 154.188 1.415 40 0 ADABRO CN(CC[NH3+])[C@@H]1C[C@H]1c1ccccc1 308662671 573670951 /nfs/dbraw/zinc/67/09/51/573670951.db2.gz QWZUBAJBWMQTMI-NWDGAFQWSA-N 1 0 190.290 1.433 40 0 ADABRO c1ccc2c(C3C[NH2+]C3)ccnc2c1 237994301 573700780 /nfs/dbraw/zinc/70/07/80/573700780.db2.gz XZPIEKXATIAPJI-UHFFFAOYSA-N 1 0 184.242 1.922 40 0 ADABRO c1cc(C2C[NH2+]C2)c2cccnc2c1 237993887 573701711 /nfs/dbraw/zinc/70/17/11/573701711.db2.gz KKKFKFMXNWMDLR-UHFFFAOYSA-N 1 0 184.242 1.922 40 0 ADABRO c1cnc2cc(C3C[NH2+]C3)ccc2c1 237995588 573702201 /nfs/dbraw/zinc/70/22/01/573702201.db2.gz IDRXUXAOIJTEHM-UHFFFAOYSA-N 1 0 184.242 1.922 40 0 ADABRO Cc1ncccc1C1C[NH2+]C1 238493646 573720688 /nfs/dbraw/zinc/72/06/88/573720688.db2.gz IPHVVFXRRCEMJJ-UHFFFAOYSA-N 1 0 148.209 1.077 40 0 ADABRO C[NH2+]C[C@H]1CCC1(F)F 257864839 573751829 /nfs/dbraw/zinc/75/18/29/573751829.db2.gz WSWFBGANDAJKTE-RXMQYKEDSA-N 1 0 135.157 1.251 40 0 ADABRO C[NH2+]C[C@@H]1CCC1(F)F 257864840 573752658 /nfs/dbraw/zinc/75/26/58/573752658.db2.gz WSWFBGANDAJKTE-YFKPBYRVSA-N 1 0 135.157 1.251 40 0 ADABRO Cc1cccnc1C1C[NH2+]C1 238505450 573760765 /nfs/dbraw/zinc/76/07/65/573760765.db2.gz GKQVYIOBIVKBPW-UHFFFAOYSA-N 1 0 148.209 1.077 40 0 ADABRO Cc1cc2cc(C[NH3+])cnc2[nH]1 238507114 573762967 /nfs/dbraw/zinc/76/29/67/573762967.db2.gz BMRROMFUWOPCPL-UHFFFAOYSA-N 1 0 161.208 1.330 40 0 ADABRO OC[C@@H]1C[NH2+][C@H](c2ccccc2F)C1 108341725 573765856 /nfs/dbraw/zinc/76/58/56/573765856.db2.gz CBYGPMFLLQDQFP-KWQFWETISA-N 1 0 195.237 1.469 40 0 ADABRO OC[C@@H]1C[NH2+][C@@H](c2ccccc2F)C1 108341728 573767061 /nfs/dbraw/zinc/76/70/61/573767061.db2.gz CBYGPMFLLQDQFP-GZMMTYOYSA-N 1 0 195.237 1.469 40 0 ADABRO OC[C@H]1C[NH2+][C@H](c2ccccc2F)C1 108341731 573769097 /nfs/dbraw/zinc/76/90/97/573769097.db2.gz CBYGPMFLLQDQFP-KCJUWKMLSA-N 1 0 195.237 1.469 40 0 ADABRO FC(F)Oc1ccc(C2C[NH2+]C2)cc1 238533555 573833199 /nfs/dbraw/zinc/83/31/99/573833199.db2.gz FYKYFAWRHOOONZ-UHFFFAOYSA-N 1 0 199.200 1.975 40 0 ADABRO Cc1ccc(N2CC3(C[NH2+]C3)C2)cc1 238535570 573841081 /nfs/dbraw/zinc/84/10/81/573841081.db2.gz AIKSNFVEXKPINW-UHFFFAOYSA-N 1 0 188.274 1.405 40 0 ADABRO F[C@@H]1CC[C@@]2(CC[NH2+]C2)C1 257890334 573860033 /nfs/dbraw/zinc/86/00/33/573860033.db2.gz NHOCGUQAPFPQDU-HTQZYQBOSA-N 1 0 143.205 1.488 40 0 ADABRO FC(F)Oc1ccccc1C1C[NH2+]C1 238530720 573850061 /nfs/dbraw/zinc/85/00/61/573850061.db2.gz YGYGPGIOMGKUPN-UHFFFAOYSA-N 1 0 199.200 1.975 40 0 ADABRO O=C1c2ccccc2[C@@H]2C[NH2+]CC[C@@H]12 224727647 573853676 /nfs/dbraw/zinc/85/36/76/573853676.db2.gz VCBRMDJGNZTTRW-MNOVXSKESA-N 1 0 187.242 1.576 40 0 ADABRO O=C1c2ccccc2[C@@H]2C[NH2+]CC[C@H]12 224727560 573854183 /nfs/dbraw/zinc/85/41/83/573854183.db2.gz VCBRMDJGNZTTRW-QWRGUYRKSA-N 1 0 187.242 1.576 40 0 ADABRO O=C1c2ccccc2[C@H]2C[NH2+]CC[C@@H]12 224727696 573855832 /nfs/dbraw/zinc/85/58/32/573855832.db2.gz VCBRMDJGNZTTRW-GHMZBOCLSA-N 1 0 187.242 1.576 40 0 ADABRO F[C@H]1CC[C@]2(CC[NH2+]C2)C1 257890339 573859422 /nfs/dbraw/zinc/85/94/22/573859422.db2.gz NHOCGUQAPFPQDU-YUMQZZPRSA-N 1 0 143.205 1.488 40 0 ADABRO F[C@@H]1CC[C@]2(CC[NH2+]C2)C1 257890337 573860150 /nfs/dbraw/zinc/86/01/50/573860150.db2.gz NHOCGUQAPFPQDU-SFYZADRCSA-N 1 0 143.205 1.488 40 0 ADABRO [NH3+]C1(c2ccc(F)c(F)c2)COC1 84345842 573868377 /nfs/dbraw/zinc/86/83/77/573868377.db2.gz GEJFMNSYHKGGAY-UHFFFAOYSA-N 1 0 185.173 1.149 40 0 ADABRO CC(C)[C@@H]([NH3+])c1ccc(N)cn1 104147076 573956891 /nfs/dbraw/zinc/95/68/91/573956891.db2.gz YJIDXJHRWSTELB-SECBINFHSA-N 1 0 165.240 1.320 40 0 ADABRO CO[C@H]1CCC[C@H](CC[NH3+])C1 104395731 573971426 /nfs/dbraw/zinc/97/14/26/573971426.db2.gz USZBUYZDFXDLIW-BDAKNGLRSA-N 1 0 157.257 1.540 40 0 ADABRO CO[C@@H]1CCC[C@@H](CC[NH3+])C1 104395733 573973969 /nfs/dbraw/zinc/97/39/69/573973969.db2.gz USZBUYZDFXDLIW-DTWKUNHWSA-N 1 0 157.257 1.540 40 0 ADABRO CO[C@H]1CCC[C@@H](CC[NH3+])C1 104395735 573974446 /nfs/dbraw/zinc/97/44/46/573974446.db2.gz USZBUYZDFXDLIW-IUCAKERBSA-N 1 0 157.257 1.540 40 0 ADABRO CO[C@@H]1CCC[C@H](CC[NH3+])C1 104395727 573974519 /nfs/dbraw/zinc/97/45/19/573974519.db2.gz USZBUYZDFXDLIW-RKDXNWHRSA-N 1 0 157.257 1.540 40 0 ADABRO C[C@H]([NH3+])CCSC(F)(F)F 85317534 574036130 /nfs/dbraw/zinc/03/61/30/574036130.db2.gz AWVAMGGJUNXPRJ-BYPYZUCNSA-N 1 0 173.203 1.977 40 0 ADABRO C[C@@H]1C[NH+]([C@@H]2CCC[C@@H]2O)C[C@@H](C)O1 37489614 486720062 /nfs/dbraw/zinc/72/00/62/486720062.db2.gz RXDJMFGLRZRFCA-DBIOUOCHSA-N 1 0 199.294 1.009 40 0 ADABRO C[C@H]1C[N@@H+]([C@@H]2CCC[C@@H]2O)C[C@@H](C)O1 37489612 486720406 /nfs/dbraw/zinc/72/04/06/486720406.db2.gz RXDJMFGLRZRFCA-YTWAJWBKSA-N 1 0 199.294 1.009 40 0 ADABRO CCOCCC[NH2+]CC1(C)COC1 70616819 486787709 /nfs/dbraw/zinc/78/77/09/486787709.db2.gz UEPYHAPMUUYVTI-UHFFFAOYSA-N 1 0 187.283 1.039 40 0 ADABRO CN1CCC[N@@H+](C2CCCCC2)CC1 146666126 486952315 /nfs/dbraw/zinc/95/23/15/486952315.db2.gz KRIOBTLNVKXIRH-UHFFFAOYSA-N 1 0 196.338 1.957 40 0 ADABRO CCC[N@@H+]1C[C@@H](O)C[C@@H]1C(C)C 217882908 487028235 /nfs/dbraw/zinc/02/82/35/487028235.db2.gz HDCXAQMRXJTOMR-VHSXEESVSA-N 1 0 171.284 1.488 40 0 ADABRO C[NH2+]C[C@@H]1OCCc2ccsc21 205013646 487019884 /nfs/dbraw/zinc/01/98/84/487019884.db2.gz ABDDQTDRAHXHOC-QMMMGPOBSA-N 1 0 183.276 1.581 40 0 ADABRO C[NH2+]C[C@H]1OCCc2ccsc21 205013626 487019928 /nfs/dbraw/zinc/01/99/28/487019928.db2.gz ABDDQTDRAHXHOC-MRVPVSSYSA-N 1 0 183.276 1.581 40 0 ADABRO CCCC[C@@H]1C[C@@H](O)C[N@@H+]1CCF 217882330 487027932 /nfs/dbraw/zinc/02/79/32/487027932.db2.gz FSDFQWCYNJXZSZ-NXEZZACHSA-N 1 0 189.274 1.581 40 0 ADABRO CCCC[N@@H+]1C[C@H](O)C[C@@H]1C(C)C 217883205 487027976 /nfs/dbraw/zinc/02/79/76/487027976.db2.gz UMKIUIPRYYPFML-GHMZBOCLSA-N 1 0 185.311 1.878 40 0 ADABRO CC(C)C[N@@H+]1C[C@@H](O)C[C@@H]1C(C)C 217883384 487027997 /nfs/dbraw/zinc/02/79/97/487027997.db2.gz YLSMBIYDGFVMHA-WDEREUQCSA-N 1 0 185.311 1.734 40 0 ADABRO CCCC[C@@H]1C[C@H](O)C[N@@H+]1CCF 217882484 487028059 /nfs/dbraw/zinc/02/80/59/487028059.db2.gz FSDFQWCYNJXZSZ-ZJUUUORDSA-N 1 0 189.274 1.581 40 0 ADABRO CC(C)C[N@@H+]1C[C@H](O)C[C@@H]1C(C)C 217883439 487028100 /nfs/dbraw/zinc/02/81/00/487028100.db2.gz YLSMBIYDGFVMHA-GHMZBOCLSA-N 1 0 185.311 1.734 40 0 ADABRO CCCC[N@@H+]1C[C@@H](O)C[C@@H]1C(C)C 217883094 487028106 /nfs/dbraw/zinc/02/81/06/487028106.db2.gz UMKIUIPRYYPFML-WDEREUQCSA-N 1 0 185.311 1.878 40 0 ADABRO CCCC[C@H]1C[C@H](O)C[N@@H+]1CCF 217882545 487028313 /nfs/dbraw/zinc/02/83/13/487028313.db2.gz FSDFQWCYNJXZSZ-UWVGGRQHSA-N 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1 0 176.219 1.053 40 0 ADABRO Cc1ccnc(N2CCC([NH3+])CC2)c1 40434878 132189927 /nfs/dbraw/zinc/18/99/27/132189927.db2.gz VAJDYVMCSISGEJ-UHFFFAOYSA-N 1 0 191.278 1.318 40 0 ADABRO Cc1ccc(N2CCC[C@@H]([NH3+])C2)nc1 40434900 132189982 /nfs/dbraw/zinc/18/99/82/132189982.db2.gz LGEZQWQMGMIQRN-SNVBAGLBSA-N 1 0 191.278 1.318 40 0 ADABRO Cc1ccc(N2CCC[C@H]([NH3+])C2)nc1 40434899 132190219 /nfs/dbraw/zinc/19/02/19/132190219.db2.gz LGEZQWQMGMIQRN-JTQLQIEISA-N 1 0 191.278 1.318 40 0 ADABRO C[C@H]1CN(c2ccccc2)[C@H](C)C[NH2+]1 39347526 132191373 /nfs/dbraw/zinc/19/13/73/132191373.db2.gz YYBWIMWOFKMHPE-WDEREUQCSA-N 1 0 190.290 1.873 40 0 ADABRO Clc1ncccc1N1CC[NH2+]CC1 45949434 132191375 /nfs/dbraw/zinc/19/13/75/132191375.db2.gz SVEARIPLBKYTHN-UHFFFAOYSA-N 1 0 197.669 1.145 40 0 ADABRO Cc1ccnc(N2CC[NH2+][C@@H](C)C2)c1 52783568 132192680 /nfs/dbraw/zinc/19/26/80/132192680.db2.gz XDOKYYDCEMWKRK-JTQLQIEISA-N 1 0 191.278 1.188 40 0 ADABRO Cc1ccnc(N2CC[NH2+][C@H](C)C2)c1 52783567 132192967 /nfs/dbraw/zinc/19/29/67/132192967.db2.gz XDOKYYDCEMWKRK-SNVBAGLBSA-N 1 0 191.278 1.188 40 0 ADABRO CN1c2ccccc2CC[C@@H]1C[NH3+] 57935964 132193494 /nfs/dbraw/zinc/19/34/94/132193494.db2.gz BQMBBKZALPGTHH-SNVBAGLBSA-N 1 0 176.263 1.396 40 0 ADABRO CN1c2ccccc2CC[C@H]1C[NH3+] 57935967 132193639 /nfs/dbraw/zinc/19/36/39/132193639.db2.gz BQMBBKZALPGTHH-JTQLQIEISA-N 1 0 176.263 1.396 40 0 ADABRO CCN1c2ccccc2CC[C@@H]1C[NH3+] 60394253 132193641 /nfs/dbraw/zinc/19/36/41/132193641.db2.gz FPDYIWBLNXAMOI-LLVKDONJSA-N 1 0 190.290 1.786 40 0 ADABRO CCN1c2ccccc2CC[C@H]1C[NH3+] 60394254 132193744 /nfs/dbraw/zinc/19/37/44/132193744.db2.gz FPDYIWBLNXAMOI-NSHDSACASA-N 1 0 190.290 1.786 40 0 ADABRO NC(=[NH2+])c1cccc2cccnc12 69050791 133419281 /nfs/dbraw/zinc/41/92/81/133419281.db2.gz OLNNVQRUSULIAN-UHFFFAOYSA-N 1 0 171.203 1.519 40 0 ADABRO [NH3+]CC[C@H](O)c1ccccc1F 41168214 136408589 /nfs/dbraw/zinc/40/85/89/136408589.db2.gz NILCRQMHYSMHQA-VIFPVBQESA-N 1 0 169.199 1.208 40 0 ADABRO CC(=O)C[C@@H]1CCCC[NH2+]1 1592 342923616 /nfs/dbraw/zinc/92/36/16/342923616.db2.gz JEIZLWNUBXHADF-QMMMGPOBSA-N 1 0 141.214 1.108 40 0 endogenous,in-man ADABRO Cc1cc(C)[n+]2c(n1)S[C@H](C)C2 247161 342932044 /nfs/dbraw/zinc/93/20/44/342932044.db2.gz IQXSHXQELZWYOJ-MRVPVSSYSA-N 1 0 181.284 1.480 40 0 ADABRO C[n+]1ccc(C(C)(C)C)nc1 331973 342933616 /nfs/dbraw/zinc/93/36/16/342933616.db2.gz MMZWBPDRWXKFQW-UHFFFAOYSA-N 1 0 151.233 1.204 40 0 ADABRO Cc1ccc(CC(N)=[NH2+])cc1C 1437810 342945237 /nfs/dbraw/zinc/94/52/37/342945237.db2.gz HDWGUBKBOQWZIY-UHFFFAOYSA-N 1 0 162.236 1.782 40 0 ADABRO Cc1ccc(CC(N)=[NH2+])c(C)c1 1437803 342945251 /nfs/dbraw/zinc/94/52/51/342945251.db2.gz CBGUKTNAZXFTFR-UHFFFAOYSA-N 1 0 162.236 1.782 40 0 ADABRO CCCCCC[C@@H]([NH3+])C(C)=O 1561203 342947517 /nfs/dbraw/zinc/94/75/17/342947517.db2.gz LAXBEPYQJYRZIH-SECBINFHSA-N 1 0 157.257 1.873 40 0 ADABRO C[C@H](O)C[N@H+](C)Cc1ccccc1 1656361 342954893 /nfs/dbraw/zinc/95/48/93/342954893.db2.gz WLQCOCGZDBXUME-JTQLQIEISA-N 1 0 179.263 1.499 40 0 ADABRO C[C@]1([NH3+])C[C@H]2CC[C@@H]1C2 1664398 342955202 /nfs/dbraw/zinc/95/52/02/342955202.db2.gz IYVFVRRYHCTISQ-RNJXMRFFSA-N 1 0 125.215 1.524 40 0 ADABRO C[NH+](C)Cc1ccncc1 1662338 342955224 /nfs/dbraw/zinc/95/52/24/342955224.db2.gz VJOFNWDVXXUHAG-UHFFFAOYSA-N 1 0 136.198 1.143 40 0 ADABRO CCCC(=O)[C@@H]([NH3+])CC(C)C 1600053 342950682 /nfs/dbraw/zinc/95/06/82/342950682.db2.gz QJEIJLPKUZGKNY-QMMMGPOBSA-N 1 0 157.257 1.729 40 0 ADABRO CC(C)[NH2+][C@@H]1CCCC[C@@H]1O 1602307 342951218 /nfs/dbraw/zinc/95/12/18/342951218.db2.gz NXBJSUOOKXVSFX-BDAKNGLRSA-N 1 0 157.257 1.288 40 0 in-vitro ADABRO Cc1[nH+]c2cccc3c2n1CCN3 1670977 342956367 /nfs/dbraw/zinc/95/63/67/342956367.db2.gz GRSYYPBLZLNCSF-UHFFFAOYSA-N 1 0 173.219 1.770 40 0 ADABRO C[NH+](C)CCC(=O)[C@H]1CCCS1 1675330 342956778 /nfs/dbraw/zinc/95/67/78/342956778.db2.gz QOCNROZQRPPTIW-SECBINFHSA-N 1 0 187.308 1.403 40 0 ADABRO CC(C)[NH+]1CCCCC1 1678748 342957534 /nfs/dbraw/zinc/95/75/34/342957534.db2.gz KXIXHISTUVHOCY-UHFFFAOYSA-N 1 0 127.231 1.881 40 0 ADABRO CN(Cc1ccccc1)C1=[NH+]CCN1 1666113 342955574 /nfs/dbraw/zinc/95/55/74/342955574.db2.gz VQVNTDBLRYSXPC-UHFFFAOYSA-N 1 0 189.262 1.078 40 0 ADABRO C[N@@H+]1CCC=C(C(C)(C)O)C1 1669058 342956004 /nfs/dbraw/zinc/95/60/04/342956004.db2.gz RHUXPJPYOVTLHR-UHFFFAOYSA-N 1 0 155.241 1.019 40 0 ADABRO CNC(=[NH2+])Nc1ccccc1 1757787 342963802 /nfs/dbraw/zinc/96/38/02/342963802.db2.gz DQYNDISDCLYELZ-UHFFFAOYSA-N 1 0 149.197 1.253 40 0 ADABRO CC1=[N+](C)C(C)(C)C[C@H](C)O1 1761551 342964218 /nfs/dbraw/zinc/96/42/18/342964218.db2.gz OVEPGDSKRPNPHA-ZETCQYMHSA-N 1 0 156.249 1.635 40 0 ADABRO CCn1c[n+](-c2ccccc2)cn1 1703400 342960580 /nfs/dbraw/zinc/96/05/80/342960580.db2.gz KWWOERHBGUYXNT-UHFFFAOYSA-N 1 0 174.227 1.180 40 0 ADABRO C[N@@H+]1CCc2cc3c(cc2C1)OCO3 1703993 342960581 /nfs/dbraw/zinc/96/05/81/342960581.db2.gz XNZFFRJWTVYMBF-UHFFFAOYSA-N 1 0 191.230 1.403 40 0 ADABRO Cc1cccc(OCC(N)=[NH2+])c1 1997984 342965837 /nfs/dbraw/zinc/96/58/37/342965837.db2.gz UAQSFLSMHLBVTK-UHFFFAOYSA-N 1 0 164.208 1.310 40 0 ADABRO Cc1ccc(C[NH3+])cc1N 2573846 342978124 /nfs/dbraw/zinc/97/81/24/342978124.db2.gz WNCSDYWOHLQEHM-UHFFFAOYSA-N 1 0 136.198 1.036 40 0 ADABRO C[C@H]1CCC[C@H]([NH3+])[C@@H]1C 2242650 342970820 /nfs/dbraw/zinc/97/08/20/342970820.db2.gz LKWOOKWVBNSLGN-RNJXMRFFSA-N 1 0 127.231 1.770 40 0 ADABRO C[C@H]1CCC[C@@H]([NH3+])[C@@H]1C 3861433 342985457 /nfs/dbraw/zinc/98/54/57/342985457.db2.gz LKWOOKWVBNSLGN-XLPZGREQSA-N 1 0 127.231 1.770 40 0 ADABRO C[N@@H+]1CC[C@](CO)(c2ccccc2)C1 4962484 342996949 /nfs/dbraw/zinc/99/69/49/342996949.db2.gz PALBVDPNNMHROC-LBPRGKRZSA-N 1 0 191.274 1.252 40 0 ADABRO C[NH+](C)[C@@H]1CCCC/C=C\C(=O)NC1 4973198 342997329 /nfs/dbraw/zinc/99/73/29/342997329.db2.gz BMTGLNIPZKSQPM-BJPMOSCESA-N 1 0 196.294 1.163 40 0 ADABRO CC(C)[NH2+][C@H](C)Cc1ccc(O)cn1 5138358 342999132 /nfs/dbraw/zinc/99/91/32/342999132.db2.gz WQRPBKUCJBWQRT-SECBINFHSA-N 1 0 194.278 1.716 40 0 in-man ADABRO CC1=[NH+][C@@H]2CCC[C@@H]2N1C 5416634 343002398 /nfs/dbraw/zinc/00/23/98/343002398.db2.gz CSSPLTIHTGXHLL-SFYZADRCSA-N 1 0 138.214 1.271 40 0 ADABRO CC1=[NH+][C@H]2CCC[C@@H]2N1C 5416647 343002399 /nfs/dbraw/zinc/00/23/99/343002399.db2.gz CSSPLTIHTGXHLL-YUMQZZPRSA-N 1 0 138.214 1.271 40 0 ADABRO CCCN1C(N(C)C)=[NH+][C@@H]2CCC[C@@H]21 5430843 343002819 /nfs/dbraw/zinc/00/28/19/343002819.db2.gz DBPXTHQRYLFXGX-ZJUUUORDSA-N 1 0 195.310 1.551 40 0 ADABRO CCC(CC)[NH2+]C[C@H](C)O 5498147 343003914 /nfs/dbraw/zinc/00/39/14/343003914.db2.gz MXXMAYLREDZPEU-ZETCQYMHSA-N 1 0 145.246 1.145 40 0 ADABRO CC1CCC([NH2+]CCO)CC1 5497800 343003924 /nfs/dbraw/zinc/00/39/24/343003924.db2.gz RUKASEBHQXLQNV-UHFFFAOYSA-N 1 0 157.257 1.147 40 0 in-vitro ADABRO C[NH+](C)C[C@H]1CSC(=N)S1 5509069 343004289 /nfs/dbraw/zinc/00/42/89/343004289.db2.gz XCMPHSVHEXXFBQ-YFKPBYRVSA-N 1 0 176.310 1.331 40 0 ADABRO Cc1ccc(C2=[NH+]CCN2)c(O)c1 5542540 343004769 /nfs/dbraw/zinc/00/47/69/343004769.db2.gz IPTLEKLLKMBGOZ-UHFFFAOYSA-N 1 0 176.219 1.050 40 0 ADABRO C[N@@H+]1CC[C@@H](c2ccccc2)[C@H](O)C1 5551292 343005183 /nfs/dbraw/zinc/00/51/83/343005183.db2.gz NBAFFAPYTHGFLN-NWDGAFQWSA-N 1 0 191.274 1.467 40 0 ADABRO C[N@@H+]1CC[C@H]2CC(=O)N[C@]1(C)C2(C)C 5552277 343005191 /nfs/dbraw/zinc/00/51/91/343005191.db2.gz HRQAOXGXWYGLOV-KWQFWETISA-N 1 0 196.294 1.200 40 0 ADABRO C[NH+](C)C[C@]1(CO)CC=CCC1 5599720 343005551 /nfs/dbraw/zinc/00/55/51/343005551.db2.gz YSWZIUCVJONJSV-JTQLQIEISA-N 1 0 169.268 1.267 40 0 ADABRO C[C@H](O)C[NH2+]Cc1cccs1 5911944 343009604 /nfs/dbraw/zinc/00/96/04/343009604.db2.gz HFDUZOWOEKNEHM-ZETCQYMHSA-N 1 0 171.265 1.219 40 0 ADABRO C[C@H]1CC(=O)[C@H]2CCCC[C@H]2[NH2+]1 6007973 343011187 /nfs/dbraw/zinc/01/11/87/343011187.db2.gz SEAPKWHFVCCJBB-XHNCKOQMSA-N 1 0 167.252 1.496 40 0 ADABRO Cc1cc(O)cc(C)c1OC[C@@H](C)[NH3+] 6070005 343012405 /nfs/dbraw/zinc/01/24/05/343012405.db2.gz YWOSWRCXWBDSRQ-SECBINFHSA-N 1 0 195.262 1.735 40 0 world ADABRO CC1=C[C@H]2[C@@H](N=C1)C1CC[NH+]2CC1 6755500 343016433 /nfs/dbraw/zinc/01/64/33/343016433.db2.gz INAYCRVGTVBHBY-QWRGUYRKSA-N 1 0 176.263 1.480 40 0 ADABRO C[N@@H+]1CCc2cc(CO)sc2C1 6857767 343016773 /nfs/dbraw/zinc/01/67/73/343016773.db2.gz AUIZKMHBZLHDHB-UHFFFAOYSA-N 1 0 183.276 1.228 40 0 ADABRO CC(C)Nc1cc[nH+]cc1 8699352 343020066 /nfs/dbraw/zinc/02/00/66/343020066.db2.gz BIPRNRDNBVGHNV-UHFFFAOYSA-N 1 0 136.198 1.902 40 0 ADABRO C[C@H]1Cc2ccccc2N1C(N)=[NH2+] 10153174 343022101 /nfs/dbraw/zinc/02/21/01/343022101.db2.gz NAFXUIOCCOYAJF-ZETCQYMHSA-N 1 0 175.235 1.331 40 0 ADABRO C[C@H]1[NH2+]CC[C@]2(O)CCCC[C@@H]12 11027588 343022651 /nfs/dbraw/zinc/02/26/51/343022651.db2.gz LVDLOGDWSPRQQJ-KXUCPTDWSA-N 1 0 169.268 1.290 40 0 ADABRO Cc1ccc2nc(C)c(C[NH3+])n2c1 11570081 343022654 /nfs/dbraw/zinc/02/26/54/343022654.db2.gz QUXAFKRJILAGIB-UHFFFAOYSA-N 1 0 175.235 1.410 40 0 ADABRO Cc1nc2c(s1)[C@@H](C)[NH2+]CC2 11595195 343023046 /nfs/dbraw/zinc/02/30/46/343023046.db2.gz VXFFWLSKWSDLMZ-RXMQYKEDSA-N 1 0 168.265 1.658 40 0 ADABRO CCc1cc([C@@H]2CCC[NH2+]2)on1 12397616 343030125 /nfs/dbraw/zinc/03/01/25/343030125.db2.gz AVRBCQVMEHMRQS-QMMMGPOBSA-N 1 0 166.224 1.662 40 0 ADABRO Cc1ccc(C(=O)CN(C)C)o1 15084211 343041319 /nfs/dbraw/zinc/04/13/19/343041319.db2.gz CEUVJWNJBIIVIG-UHFFFAOYSA-N 1 0 167.208 1.332 40 0 ADABRO C[N@H+](CCC(N)=O)C1CCCCC1 15081022 343041367 /nfs/dbraw/zinc/04/13/67/343041367.db2.gz IVXKBPQIOHZKMW-UHFFFAOYSA-N 1 0 184.283 1.126 40 0 ADABRO Cc1ncn(C)c1C 15120003 343041405 /nfs/dbraw/zinc/04/14/05/343041405.db2.gz RDTIFYBSPQERAS-UHFFFAOYSA-N 1 0 110.160 1.037 40 0 ADABRO CNC(=[NH2+])Cc1ccc(F)cc1 15424044 343041766 /nfs/dbraw/zinc/04/17/66/343041766.db2.gz OXQXEFBKQTZDPY-UHFFFAOYSA-N 1 0 166.199 1.565 40 0 ADABRO C[C@H]1C[NH+]=C(c2ccccc2O)N1 16123865 343043289 /nfs/dbraw/zinc/04/32/89/343043289.db2.gz GVCUBEORPVNMAS-ZETCQYMHSA-N 1 0 176.219 1.131 40 0 ADABRO C[C@H]1Cc2[nH]ccc2C[NH2+]1 18562974 343048876 /nfs/dbraw/zinc/04/88/76/343048876.db2.gz QKLGNTNFUIBIOO-LURJTMIESA-N 1 0 136.198 1.049 40 0 ADABRO C[NH2+]CC(=O)Nc1ccc(C)cc1C 19439536 343055236 /nfs/dbraw/zinc/05/52/36/343055236.db2.gz CDWSAGVATWGDKM-UHFFFAOYSA-N 1 0 192.262 1.461 40 0 ADABRO CC(C)[C@H]([NH3+])C(=O)Nc1cccnc1 19432775 343055238 /nfs/dbraw/zinc/05/52/38/343055238.db2.gz ICBRQZUKWAXAHT-VIFPVBQESA-N 1 0 193.250 1.003 40 0 ADABRO CC[C@H](C)[C@@H]([NH3+])C(=O)NCC(C)C 19519616 343057706 /nfs/dbraw/zinc/05/77/06/343057706.db2.gz VYGKZHCHWPFYHL-DTWKUNHWSA-N 1 0 186.299 1.132 40 0 ADABRO CNc1cccc([C@H]2CCC[NH2+]C2)n1 19686616 343058526 /nfs/dbraw/zinc/05/85/26/343058526.db2.gz PKYGAZXZBHQPTE-VIFPVBQESA-N 1 0 191.278 1.590 40 0 ADABRO Cc1cncc(C2CC[NH2+]CC2)n1 19686582 343058652 /nfs/dbraw/zinc/05/86/52/343058652.db2.gz GTNDILIRIIMRMF-UHFFFAOYSA-N 1 0 177.251 1.252 40 0 ADABRO C[NH2+]CCCc1ccc(F)cc1 19785238 343060465 /nfs/dbraw/zinc/06/04/65/343060465.db2.gz RXJCNSDBCKPXLX-UHFFFAOYSA-N 1 0 167.227 1.978 40 0 ADABRO CCc1ccc(NC(=O)C[NH2+]C)cc1 19474064 343055654 /nfs/dbraw/zinc/05/56/54/343055654.db2.gz CWBKOJTYVFVRCG-UHFFFAOYSA-N 1 0 192.262 1.407 40 0 ADABRO CC(C)[C@@H]([NH3+])C(=O)Nc1nccs1 19514942 343057237 /nfs/dbraw/zinc/05/72/37/343057237.db2.gz WNCFYVAHRZXVLP-ZCFIWIBFSA-N 1 0 199.279 1.065 40 0 ADABRO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](C)CC 19518981 343057692 /nfs/dbraw/zinc/05/76/92/343057692.db2.gz MGGGBJJNLFCEPU-YIZRAAEISA-N 1 0 186.299 1.275 40 0 ADABRO CCCC[NH2+]C[C@@H]1CCCN1CC 19960677 343065343 /nfs/dbraw/zinc/06/53/43/343065343.db2.gz BGBHXJDIZKARKU-NSHDSACASA-N 1 0 184.327 1.860 40 0 ADABRO CC[C@H](C)[NH2+]C[C@H]1CCCN1CC 19960738 343065435 /nfs/dbraw/zinc/06/54/35/343065435.db2.gz YRWYLCWNNYJYSW-WDEREUQCSA-N 1 0 184.327 1.859 40 0 ADABRO CC[C@H](CO)[NH2+][C@H](C)c1cccnc1 20194993 343068829 /nfs/dbraw/zinc/06/88/29/343068829.db2.gz ZWCRHJZPEWBBIR-MWLCHTKSSA-N 1 0 194.278 1.503 40 0 ADABRO CC[C@@H](CO)[NH2+][C@H](C)c1ccccn1 20194967 343068834 /nfs/dbraw/zinc/06/88/34/343068834.db2.gz LRBAOZAOCQNQCD-ZJUUUORDSA-N 1 0 194.278 1.503 40 0 ADABRO CC(C)[C@H](C)[NH2+]C1CCC(O)CC1 19918761 343064460 /nfs/dbraw/zinc/06/44/60/343064460.db2.gz QBSTXEGSTFXHCU-WHXUTIOJSA-N 1 0 185.311 1.924 40 0 ADABRO CN1CCc2ccccc2[C@@H]1C[NH3+] 19929410 343064466 /nfs/dbraw/zinc/06/44/66/343064466.db2.gz VCBKIXQFEBRQBL-NSHDSACASA-N 1 0 176.263 1.174 40 0 ADABRO CC(C)[C@@H](C)[NH2+]C1CCC(O)CC1 19918759 343064573 /nfs/dbraw/zinc/06/45/73/343064573.db2.gz QBSTXEGSTFXHCU-KPPDAEKUSA-N 1 0 185.311 1.924 40 0 ADABRO C[N@@H+]1[C@H]2CC[C@@H]1c1sc(N)nc1C2 20523837 343074386 /nfs/dbraw/zinc/07/43/86/343074386.db2.gz RCDQMUKYNPDWJS-CAHLUQPWSA-N 1 0 195.291 1.417 40 0 ADABRO CC[C@@H](CO)[NH2+][C@@H](C)c1ccncc1 20194972 343068844 /nfs/dbraw/zinc/06/88/44/343068844.db2.gz CIWAWCZZGYOOJU-ONGXEEELSA-N 1 0 194.278 1.503 40 0 ADABRO CC[C@@H](CO)[NH2+][C@@H](C)c1ccccn1 20194961 343068848 /nfs/dbraw/zinc/06/88/48/343068848.db2.gz LRBAOZAOCQNQCD-UWVGGRQHSA-N 1 0 194.278 1.503 40 0 ADABRO CC[C@H](CO)[NH2+][C@H](C)c1ccncc1 20194981 343068852 /nfs/dbraw/zinc/06/88/52/343068852.db2.gz CIWAWCZZGYOOJU-MWLCHTKSSA-N 1 0 194.278 1.503 40 0 ADABRO CC[C@@H](CO)[NH2+][C@H](C)c1ccncc1 20194979 343068992 /nfs/dbraw/zinc/06/89/92/343068992.db2.gz CIWAWCZZGYOOJU-KOLCDFICSA-N 1 0 194.278 1.503 40 0 ADABRO Cc1cc(C)c2c(c1)C[C@H](C[NH3+])O2 20221783 343069963 /nfs/dbraw/zinc/06/99/63/343069963.db2.gz HCSWCOLJWMWXIN-SNVBAGLBSA-N 1 0 177.247 1.566 40 0 ADABRO Cc1cc(C)c2c(c1)C[C@@H](C[NH3+])O2 20221784 343069975 /nfs/dbraw/zinc/06/99/75/343069975.db2.gz HCSWCOLJWMWXIN-JTQLQIEISA-N 1 0 177.247 1.566 40 0 ADABRO CCC[NH+](CCC)CC(=O)OC 20360945 343071974 /nfs/dbraw/zinc/07/19/74/343071974.db2.gz UZXHUSJLJJRUAG-UHFFFAOYSA-N 1 0 173.256 1.281 40 0 ADABRO CCC[NH+](CCC)CC(=O)OCC 20360944 343072013 /nfs/dbraw/zinc/07/20/13/343072013.db2.gz IBXYVYNIABWHQV-UHFFFAOYSA-N 1 0 187.283 1.672 40 0 ADABRO C[C@H]([NH2+]CCO)c1ccc(F)cc1 20360728 343072022 /nfs/dbraw/zinc/07/20/22/343072022.db2.gz CSVQGDSSGYJZSP-QMMMGPOBSA-N 1 0 183.226 1.469 40 0 ADABRO CN1CCc2cccc3c2[C@@H]1C[NH2+]C3 22027304 343077568 /nfs/dbraw/zinc/07/75/68/343077568.db2.gz ONUGFRQAKBQUQV-NSHDSACASA-N 1 0 188.274 1.319 40 0 ADABRO CCC[NH2+]C[C@H]1CCCN1C(C)C 22073429 343078429 /nfs/dbraw/zinc/07/84/29/343078429.db2.gz DFSRBZYZTFUOBP-LLVKDONJSA-N 1 0 184.327 1.859 40 0 ADABRO CCC[NH2+]C[C@@H]1CCCN1C 22073413 343078491 /nfs/dbraw/zinc/07/84/91/343078491.db2.gz SLRGEBKYBDGUPJ-VIFPVBQESA-N 1 0 156.273 1.080 40 0 ADABRO CCCN1CCC[C@@H]1C[NH2+]CC 22073400 343078500 /nfs/dbraw/zinc/07/85/00/343078500.db2.gz YTLAIQCFJUCYQJ-SNVBAGLBSA-N 1 0 170.300 1.470 40 0 ADABRO CCC[NH2+]C[C@H]1CCCN1C 22073415 343078524 /nfs/dbraw/zinc/07/85/24/343078524.db2.gz SLRGEBKYBDGUPJ-SECBINFHSA-N 1 0 156.273 1.080 40 0 ADABRO CC[C@H](C(=O)OC)[NH+]1CCCC1 22123161 343079155 /nfs/dbraw/zinc/07/91/55/343079155.db2.gz CTMBTXLXNVKFDU-MRVPVSSYSA-N 1 0 171.240 1.034 40 0 ADABRO C1CCO[C@@H]2CCC[C@H]2[NH2+]C1 21104190 343075224 /nfs/dbraw/zinc/07/52/24/343075224.db2.gz GNUVVFLDRWWHNZ-RKDXNWHRSA-N 1 0 155.241 1.308 40 0 ADABRO C1CCO[C@@H]2CCC[C@@H]2[NH2+]C1 21104183 343075225 /nfs/dbraw/zinc/07/52/25/343075225.db2.gz GNUVVFLDRWWHNZ-DTWKUNHWSA-N 1 0 155.241 1.308 40 0 ADABRO CC(C)c1cc(COCC[NH3+])no1 22637819 343081908 /nfs/dbraw/zinc/08/19/08/343081908.db2.gz YKLADHIJCJEGIQ-UHFFFAOYSA-N 1 0 184.239 1.273 40 0 ADABRO C[C@H]1N[C@@H]2CCCC[C@@H]2[NH2+][C@@H]1C 23478355 343083946 /nfs/dbraw/zinc/08/39/46/343083946.db2.gz SBOGBSKNJDDBGA-KYXWUPHJSA-N 1 0 168.284 1.267 40 0 ADABRO CC(C)[NH2+][C@@H]1C[C@H]1C1CC1 23842129 343084460 /nfs/dbraw/zinc/08/44/60/343084460.db2.gz WEQWIBQMDALANM-DTWKUNHWSA-N 1 0 139.242 1.783 40 0 ADABRO CC(C)[NH2+][C@H]1C[C@H]1C1CC1 23842131 343084549 /nfs/dbraw/zinc/08/45/49/343084549.db2.gz WEQWIBQMDALANM-IUCAKERBSA-N 1 0 139.242 1.783 40 0 ADABRO Cc1ccccc1[C@@]12C[NH2+]C[C@@H]1C2 27550100 343091482 /nfs/dbraw/zinc/09/14/82/343091482.db2.gz XZXNQDCVMLECPM-JQWIXIFHSA-N 1 0 173.259 1.856 40 0 in-vitro ADABRO Cc1cccc([C@]23C[NH2+]C[C@H]2C3)c1 27550332 343091485 /nfs/dbraw/zinc/09/14/85/343091485.db2.gz LNSDGVQMZLECMM-NEPJUHHUSA-N 1 0 173.259 1.856 40 0 ADABRO C[NH2+]C/C=C/c1cccnc1 27564608 343091493 /nfs/dbraw/zinc/09/14/93/343091493.db2.gz CDZIJYWPNIJNOT-DUXPYHPUSA-N 1 0 148.209 1.314 40 0 ADABRO C[C@H]([NH3+])COCc1ccccc1F 28521546 343091899 /nfs/dbraw/zinc/09/18/99/343091899.db2.gz VCSRCBNGPFJNPR-QMMMGPOBSA-N 1 0 183.226 1.690 40 0 ADABRO Cc1ccc(COC[C@H](C)[NH3+])cc1 28521545 343091907 /nfs/dbraw/zinc/09/19/07/343091907.db2.gz OXDUTLILAQSEFU-JTQLQIEISA-N 1 0 179.263 1.859 40 0 ADABRO C[NH+](C)Cc1c[nH]c2nccnc12 33849102 343107295 /nfs/dbraw/zinc/10/72/95/343107295.db2.gz OCTNAMANGOAZGN-UHFFFAOYSA-N 1 0 176.223 1.020 40 0 ADABRO C[N@@H+]1CCC[C@H](c2ccccn2)C1 33608779 343105929 /nfs/dbraw/zinc/10/59/29/343105929.db2.gz QSRDMJLZGFNRPM-JTQLQIEISA-N 1 0 176.263 1.891 40 0 ADABRO C[N@@H+]1CCC[C@H]1c1cnccn1 34111782 343110851 /nfs/dbraw/zinc/11/08/51/343110851.db2.gz ADPINJKHIAKNBO-VIFPVBQESA-N 1 0 163.224 1.243 40 0 ADABRO Cc1cc[n+](F)cc1 34247286 343114424 /nfs/dbraw/zinc/11/44/24/343114424.db2.gz LHYAAZWRBXBQFY-UHFFFAOYSA-N 1 0 112.127 1.015 40 0 ADABRO C[NH+](C)[C@@](C)(CO)c1cccs1 34335457 343117190 /nfs/dbraw/zinc/11/71/90/343117190.db2.gz HWAYRYLDFIVGAQ-VIFPVBQESA-N 1 0 185.292 1.517 40 0 ADABRO CCc1nc(C)cn1CCC[NH3+] 34288714 343115710 /nfs/dbraw/zinc/11/57/10/343115710.db2.gz RRRFYVICSDBPKH-UHFFFAOYSA-N 1 0 167.256 1.103 40 0 ADABRO CC[C@H](C)NC(=O)[C@@H]([NH3+])[C@H](C)CC 34754840 343124777 /nfs/dbraw/zinc/12/47/77/343124777.db2.gz MGGGBJJNLFCEPU-VGMNWLOBSA-N 1 0 186.299 1.275 40 0 ADABRO C[C@H](CO)[NH2+][C@H](C)c1ccccn1 35603339 343134114 /nfs/dbraw/zinc/13/41/14/343134114.db2.gz PQOYUCXVCHZHHE-RKDXNWHRSA-N 1 0 180.251 1.113 40 0 ADABRO CCC1=NO[C@@](CC)(C[NH3+])C1 35655710 343135980 /nfs/dbraw/zinc/13/59/80/343135980.db2.gz FHVNESMOFBWLAH-MRVPVSSYSA-N 1 0 156.229 1.280 40 0 ADABRO CCC1=NO[C@](C)(C[NH2+]C)C1 35655731 343135987 /nfs/dbraw/zinc/13/59/87/343135987.db2.gz HYFAULIKVSHLEN-QMMMGPOBSA-N 1 0 156.229 1.151 40 0 ADABRO C[C@H](O)C[NH2+]Cc1cccc(F)c1 35111392 343128205 /nfs/dbraw/zinc/12/82/05/343128205.db2.gz VAMIDKOYBCGMHO-QMMMGPOBSA-N 1 0 183.226 1.296 40 0 ADABRO CC[C@H]1CCC[N@H+](CCN)C1 36169011 343141119 /nfs/dbraw/zinc/14/11/19/343141119.db2.gz VUOPYJZWNIBDDE-VIFPVBQESA-N 1 0 156.273 1.067 40 0 in-vitro ADABRO Cc1cc(N(C)C)[nH+]cc1N 36250891 343142865 /nfs/dbraw/zinc/14/28/65/343142865.db2.gz CLKUJNKEPAYPRA-UHFFFAOYSA-N 1 0 151.213 1.038 40 0 ADABRO CCCCSCC(N)=[NH2+] 36333203 343144557 /nfs/dbraw/zinc/14/45/57/343144557.db2.gz NFIVTMOVEJQHEL-UHFFFAOYSA-N 1 0 146.259 1.456 40 0 ADABRO C[NH+](C)[C@@H]1[C@H]2CC[C@@](C)([C@H]1O)C2(C)C 36466969 343146348 /nfs/dbraw/zinc/14/63/48/343146348.db2.gz ZDEYHASQASZDRQ-SVDPJWKOSA-N 1 0 197.322 1.734 40 0 in-vitro ADABRO C[C@H]([NH3+])c1ccc2cn(C)nc2c1 36533364 343146917 /nfs/dbraw/zinc/14/69/17/343146917.db2.gz DCZVEEJJRQFVBS-ZETCQYMHSA-N 1 0 175.235 1.593 40 0 ADABRO C[C@H]([NH3+])c1ccc2nn(C)cc2c1 36533360 343146925 /nfs/dbraw/zinc/14/69/25/343146925.db2.gz AIOMULAQVQUIAG-ZETCQYMHSA-N 1 0 175.235 1.593 40 0 ADABRO CCCN(C)C[C@@H]1CCCC[NH2+]1 37098581 343159729 /nfs/dbraw/zinc/15/97/29/343159729.db2.gz WDQGEGVMNVDAFW-JTQLQIEISA-N 1 0 170.300 1.470 40 0 ADABRO CCCN(C)C[C@@H]1CCC[NH2+]1 37098586 343159745 /nfs/dbraw/zinc/15/97/45/343159745.db2.gz OULYSVAWMBWWQA-VIFPVBQESA-N 1 0 156.273 1.080 40 0 ADABRO CCCN(C)C[C@H]1CCC[NH2+]1 37098587 343159822 /nfs/dbraw/zinc/15/98/22/343159822.db2.gz OULYSVAWMBWWQA-SECBINFHSA-N 1 0 156.273 1.080 40 0 ADABRO CCCCOc1ccc(C[NH3+])cn1 37093134 343159181 /nfs/dbraw/zinc/15/91/81/343159181.db2.gz STKJSVZCRUKXFQ-UHFFFAOYSA-N 1 0 180.251 1.719 40 0 ADABRO CCCCOCCC(N)=[NH2+] 37093647 343159222 /nfs/dbraw/zinc/15/92/22/343159222.db2.gz QSERMXJFBXZUBT-UHFFFAOYSA-N 1 0 144.218 1.129 40 0 ADABRO CCCN(C)C[C@H]1CCCC[NH2+]1 37098582 343159655 /nfs/dbraw/zinc/15/96/55/343159655.db2.gz WDQGEGVMNVDAFW-SNVBAGLBSA-N 1 0 170.300 1.470 40 0 ADABRO Cc1ccc(N2CC[C@@H]([NH3+])C2)c(C)c1 37241780 343163869 /nfs/dbraw/zinc/16/38/69/343163869.db2.gz XNXPMIYIECDABE-LLVKDONJSA-N 1 0 190.290 1.841 40 0 ADABRO CCCC[C@@H]([NH3+])C(=O)NCCC 37480359 343170717 /nfs/dbraw/zinc/17/07/17/343170717.db2.gz UHAOPJJWHUBMBR-MRVPVSSYSA-N 1 0 172.272 1.030 40 0 ADABRO Cc1ccc([C@H](O)C[NH3+])cc1C 37509541 343172312 /nfs/dbraw/zinc/17/23/12/343172312.db2.gz LFOAGCXZPJZHOY-SNVBAGLBSA-N 1 0 165.236 1.296 40 0 ADABRO CC1(O)C[C@@H]2CCC[C@H](C1)[NH2+]2 38343366 343187816 /nfs/dbraw/zinc/18/78/16/343187816.db2.gz SHBOCXJSOBVIRW-JVHMLUBASA-N 1 0 155.241 1.042 40 0 ADABRO CN1CC[NH2+][C@@H](c2cccs2)C1 39114390 343201172 /nfs/dbraw/zinc/20/11/72/343201172.db2.gz LQUMPDKIHCGDTG-MRVPVSSYSA-N 1 0 182.292 1.324 40 0 ADABRO CCC[NH2+]CCNCc1ccccc1 39207837 343206136 /nfs/dbraw/zinc/20/61/36/343206136.db2.gz XYCSXBJBBKZFKV-UHFFFAOYSA-N 1 0 192.306 1.776 40 0 ADABRO Cc1cnc2c(c1)C[NH2+]CC2 39213574 343206468 /nfs/dbraw/zinc/20/64/68/343206468.db2.gz LFTZMPMTTQWRLY-UHFFFAOYSA-N 1 0 148.209 1.036 40 0 in-vitro ADABRO CC(C)NCC[NH2+]C(C)(C)C 39712277 343214098 /nfs/dbraw/zinc/21/40/98/343214098.db2.gz ALMJZLRAQFQUAS-UHFFFAOYSA-N 1 0 158.289 1.373 40 0 ADABRO CC[C@H]1C[NH2+]CC[C@H]1C 39411053 343212088 /nfs/dbraw/zinc/21/20/88/343212088.db2.gz SORSGGFKUBXRQA-SFYZADRCSA-N 1 0 127.231 1.642 40 0 ADABRO CC[C@H]1C[NH2+]CC[C@@H]1C 39411051 343212089 /nfs/dbraw/zinc/21/20/89/343212089.db2.gz SORSGGFKUBXRQA-YUMQZZPRSA-N 1 0 127.231 1.642 40 0 ADABRO CC(C)[NH2+][C@@H]1CCCN(C)C1 40672061 343220881 /nfs/dbraw/zinc/22/08/81/343220881.db2.gz VLGPFQBYVNGJBA-SECBINFHSA-N 1 0 156.273 1.079 40 0 ADABRO CC(C)[C@H]([NH2+]C1CCCCC1)C(N)=O 41041981 343225784 /nfs/dbraw/zinc/22/57/84/343225784.db2.gz YDIWMZDLPXZEOK-JTQLQIEISA-N 1 0 198.310 1.419 40 0 ADABRO CCC[NH2+]Cc1cnn(C(C)C)c1 40932623 343224707 /nfs/dbraw/zinc/22/47/07/343224707.db2.gz RGNHJBLESRILCQ-UHFFFAOYSA-N 1 0 181.283 1.964 40 0 ADABRO CC(C)N(CC[NH3+])Cc1cccnc1 41056280 343229243 /nfs/dbraw/zinc/22/92/43/343229243.db2.gz NIOGTBXFTZFIHJ-UHFFFAOYSA-N 1 0 193.294 1.251 40 0 ADABRO C[NH2+]C(C)(C)c1nc(C)cs1 41060485 343229687 /nfs/dbraw/zinc/22/96/87/343229687.db2.gz URNNDMYDMFJUCC-UHFFFAOYSA-N 1 0 170.281 1.906 40 0 ADABRO C[C@H]1C[C@@](O)(C[NH3+])c2ccccc21 41199946 343231558 /nfs/dbraw/zinc/23/15/58/343231558.db2.gz APQGRIOPCCXHPF-GZMMTYOYSA-N 1 0 177.247 1.340 40 0 ADABRO Cc1ccc([C@H](CO)[NH+](C)C)cc1 41200898 343231943 /nfs/dbraw/zinc/23/19/43/343231943.db2.gz HYFRPXMQFGDZEN-NSHDSACASA-N 1 0 179.263 1.590 40 0 ADABRO C[N@H+](CCO)Cc1cccc(Cl)c1 42221840 343238297 /nfs/dbraw/zinc/23/82/97/343238297.db2.gz YVHOCVIYYYGNSV-UHFFFAOYSA-N 1 0 199.681 1.764 40 0 ADABRO CC[C@H]([NH2+][C@@H]1CCN(C)C1)C(C)C 42545772 343246168 /nfs/dbraw/zinc/24/61/68/343246168.db2.gz PXMCWOVVWAQFBB-MNOVXSKESA-N 1 0 184.327 1.715 40 0 ADABRO CN1CC[C@@H]([NH2+]C2CCCC2)C1 42543875 343245589 /nfs/dbraw/zinc/24/55/89/343245589.db2.gz LDJLEMQQESNJOX-SNVBAGLBSA-N 1 0 168.284 1.223 40 0 ADABRO CN1CC[C@@H]([NH2+]C2CCCCC2)C1 42544753 343245592 /nfs/dbraw/zinc/24/55/92/343245592.db2.gz MVHVOOFLXVEXDH-LLVKDONJSA-N 1 0 182.311 1.613 40 0 ADABRO CN1CC[C@@H]([NH2+]CC2CCCCC2)C1 42543978 343245597 /nfs/dbraw/zinc/24/55/97/343245597.db2.gz YULCSOYIXSRBEN-GFCCVEGCSA-N 1 0 196.338 1.860 40 0 ADABRO CN1CC[C@H]([NH2+]CC2CCCCC2)C1 42543977 343245656 /nfs/dbraw/zinc/24/56/56/343245656.db2.gz YULCSOYIXSRBEN-LBPRGKRZSA-N 1 0 196.338 1.860 40 0 ADABRO CC(C)[C@H](C)[NH2+][C@H]1CCN(C)C1 42544346 343245687 /nfs/dbraw/zinc/24/56/87/343245687.db2.gz BSPBSRVZAIZDIM-UWVGGRQHSA-N 1 0 170.300 1.325 40 0 ADABRO C[C@H]([NH2+][C@H]1CCN(C)C1)c1ccco1 42544251 343245723 /nfs/dbraw/zinc/24/57/23/343245723.db2.gz YNKMHHKRJKIOCN-UWVGGRQHSA-N 1 0 194.278 1.634 40 0 ADABRO CN1CC[C@H]([NH2+]C2CCCC2)C1 42543873 343245734 /nfs/dbraw/zinc/24/57/34/343245734.db2.gz LDJLEMQQESNJOX-JTQLQIEISA-N 1 0 168.284 1.223 40 0 ADABRO CCC(CC)C[NH2+][C@H]1CCN(C)C1 42543975 343245739 /nfs/dbraw/zinc/24/57/39/343245739.db2.gz VDVAZENSSIJDAC-NSHDSACASA-N 1 0 184.327 1.716 40 0 ADABRO CC[C@H]([NH2+][C@H]1CCN(C)C1)C(C)C 42545776 343246044 /nfs/dbraw/zinc/24/60/44/343246044.db2.gz PXMCWOVVWAQFBB-QWRGUYRKSA-N 1 0 184.327 1.715 40 0 ADABRO CC[C@@H]([NH2+][C@@H]1CCN(C)C1)C(C)C 42545774 343246148 /nfs/dbraw/zinc/24/61/48/343246148.db2.gz PXMCWOVVWAQFBB-GHMZBOCLSA-N 1 0 184.327 1.715 40 0 ADABRO Cc1c[nH+]cc2cc[nH]c12 43220701 343250833 /nfs/dbraw/zinc/25/08/33/343250833.db2.gz FKNWWJJPQGBGFW-UHFFFAOYSA-N 1 0 132.166 1.871 40 0 ADABRO C[C@H](C[NH3+])Oc1ccc(F)cc1F 43514092 343253343 /nfs/dbraw/zinc/25/33/43/343253343.db2.gz OGHSHFWUSKEMIC-ZCFIWIBFSA-N 1 0 187.189 1.691 40 0 ADABRO N[C@@H]1C[NH2+]CC[C@H]1c1ccc(F)cc1 44136263 343261435 /nfs/dbraw/zinc/26/14/35/343261435.db2.gz OYJVKDXIVAYFTH-WDEREUQCSA-N 1 0 194.253 1.230 40 0 ADABRO N[C@@H]1C[NH2+]CC[C@@H]1c1ccc(F)cc1 44136265 343261459 /nfs/dbraw/zinc/26/14/59/343261459.db2.gz OYJVKDXIVAYFTH-GHMZBOCLSA-N 1 0 194.253 1.230 40 0 ADABRO Cc1cc(C(F)(F)F)c(C[NH3+])cn1 44249962 343262902 /nfs/dbraw/zinc/26/29/02/343262902.db2.gz KGCAUQUXXNYIEK-UHFFFAOYSA-N 1 0 190.168 1.868 40 0 ADABRO CC(C)[C@@H]([NH3+])c1ccco1 44467213 343265780 /nfs/dbraw/zinc/26/57/80/343265780.db2.gz PXVNXKHDHZIQNP-MRVPVSSYSA-N 1 0 139.198 1.935 40 0 ADABRO Cc1cc(C)c(C[C@@H]([NH3+])CO)c(C)c1 44463705 343265793 /nfs/dbraw/zinc/26/57/93/343265793.db2.gz KXRIOHKXMMPFNM-LLVKDONJSA-N 1 0 193.290 1.474 40 0 ADABRO Cc1ccc(F)c([C@H](N)C[NH3+])c1 44472251 343266137 /nfs/dbraw/zinc/26/61/37/343266137.db2.gz FJCPOTWIKINTJF-SECBINFHSA-N 1 0 168.215 1.093 40 0 ADABRO CCCC[NH2+][C@H](C)c1cnn(C)c1 44494460 343267260 /nfs/dbraw/zinc/26/72/60/343267260.db2.gz PXWQCJHABCSPOK-SECBINFHSA-N 1 0 181.283 1.871 40 0 ADABRO CC(C)OCC[C@H](C)[NH3+] 47840624 343273154 /nfs/dbraw/zinc/27/31/54/343273154.db2.gz NNJIXQISNRISRV-ZETCQYMHSA-N 1 0 131.219 1.149 40 0 ADABRO Cc1cccc(C[NH2+]CCO)c1C 48408674 343274600 /nfs/dbraw/zinc/27/46/00/343274600.db2.gz NHHIVAOAYDBESF-UHFFFAOYSA-N 1 0 179.263 1.385 40 0 ADABRO CCC[N@@H+]1CCc2n[nH]c(C)c2C1 49474122 343275776 /nfs/dbraw/zinc/27/57/76/343275776.db2.gz XUOUBMSOZSHMMG-UHFFFAOYSA-N 1 0 179.267 1.486 40 0 ADABRO Cc1cc(C[NH2+]CCCO)ccc1F 49956661 343277321 /nfs/dbraw/zinc/27/73/21/343277321.db2.gz BKOLYGHMWZXHBO-UHFFFAOYSA-N 1 0 197.253 1.606 40 0 ADABRO C[C@H](C[NH3+])c1ccsc1 50340068 343282131 /nfs/dbraw/zinc/28/21/31/343282131.db2.gz ZPFUOVZGZSQEQP-ZCFIWIBFSA-N 1 0 141.239 1.810 40 0 ADABRO CC(C)[N@H+](CCO)Cc1ccco1 50103721 343278070 /nfs/dbraw/zinc/27/80/70/343278070.db2.gz UUPLCZLEPIEPES-UHFFFAOYSA-N 1 0 183.251 1.482 40 0 ADABRO Cc1ccsc1CN1CC[C@H]([NH3+])C1 50227854 343280233 /nfs/dbraw/zinc/28/02/33/343280233.db2.gz PBMGBUITGIKFMH-VIFPVBQESA-N 1 0 196.319 1.590 40 0 ADABRO CCC(CC)(CN)[NH2+]C1CC1 50271078 343280606 /nfs/dbraw/zinc/28/06/06/343280606.db2.gz WVYQRAILZDBBNC-UHFFFAOYSA-N 1 0 156.273 1.256 40 0 ADABRO CCc1ccc([C@H](CN)[NH2+]C)cc1 50269811 343280611 /nfs/dbraw/zinc/28/06/11/343280611.db2.gz VRYDNQGSJOSHKN-NSHDSACASA-N 1 0 178.279 1.468 40 0 ADABRO CCc1ccc([C@@H](CN)[NH2+]C)cc1 50269810 343280633 /nfs/dbraw/zinc/28/06/33/343280633.db2.gz VRYDNQGSJOSHKN-LLVKDONJSA-N 1 0 178.279 1.468 40 0 ADABRO Cc1cc(F)ccc1C[NH2+]C[C@H](C)O 50569312 343284744 /nfs/dbraw/zinc/28/47/44/343284744.db2.gz ODJFGTXHDVVPEC-VIFPVBQESA-N 1 0 197.253 1.605 40 0 ADABRO CN(c1ccnc(C[NH3+])c1)C1CC1 51396626 343290125 /nfs/dbraw/zinc/29/01/25/343290125.db2.gz PQJJNPYRWZRSJH-UHFFFAOYSA-N 1 0 177.251 1.139 40 0 ADABRO Cc1noc(C)c1CO[C@@H]1CC[NH2+]C1 51782024 343293256 /nfs/dbraw/zinc/29/32/56/343293256.db2.gz LXZZSHUNASWVTN-SECBINFHSA-N 1 0 196.250 1.170 40 0 in-vitro ADABRO c1ccc2[nH]c([C@@H]3CC[NH2+]C3)nc2c1 51048228 343288329 /nfs/dbraw/zinc/28/83/29/343288329.db2.gz OFQGVINTJUCLFL-MRVPVSSYSA-N 1 0 187.246 1.640 40 0 ADABRO Cc1ccc(C)c(COCC[NH3+])c1 51864601 343294570 /nfs/dbraw/zinc/29/45/70/343294570.db2.gz HIOUGKBNOYODIC-UHFFFAOYSA-N 1 0 179.263 1.779 40 0 ADABRO Cc1ccc(OC[C@H]2CCC[NH2+]2)nc1 51865942 343294631 /nfs/dbraw/zinc/29/46/31/343294631.db2.gz LPQFKZNMBVIDLO-SNVBAGLBSA-N 1 0 192.262 1.521 40 0 ADABRO CC1CCC2(CC1)C[C@@H]2[NH3+] 52126420 343301025 /nfs/dbraw/zinc/30/10/25/343301025.db2.gz QUHFOWFZJWPRSM-MGURRDGZSA-N 1 0 139.242 1.914 40 0 ADABRO Cc1cccc(NC[C@H]2CCC[NH2+]2)n1 53255408 343313793 /nfs/dbraw/zinc/31/37/93/343313793.db2.gz MNRHSSMJQPJVBP-SNVBAGLBSA-N 1 0 191.278 1.554 40 0 ADABRO C[C@]1(C2CC2)C[C@H]1C[NH3+] 54587652 343326295 /nfs/dbraw/zinc/32/62/95/343326295.db2.gz NGRSLXNMUOAQEQ-JGVFFNPUSA-N 1 0 125.215 1.381 40 0 ADABRO CCCC[NH2+]Cc1cncnc1 54766902 343328778 /nfs/dbraw/zinc/32/87/78/343328778.db2.gz HIBFJIGOWJSXTG-UHFFFAOYSA-N 1 0 165.240 1.366 40 0 ADABRO C[NH+](C)CCCNCc1cncs1 54770056 343328845 /nfs/dbraw/zinc/32/88/45/343328845.db2.gz RRNTYALUITTXEJ-UHFFFAOYSA-N 1 0 199.323 1.184 40 0 ADABRO CC(C)c1ncc(CC[NH3+])cn1 54857387 343330942 /nfs/dbraw/zinc/33/09/42/343330942.db2.gz GKJVOJSTXXAMMM-UHFFFAOYSA-N 1 0 165.240 1.101 40 0 in-vitro ADABRO CC[C@@H]([NH3+])C(=O)c1cccs1 55065433 343333596 /nfs/dbraw/zinc/33/35/96/343333596.db2.gz KPEVEAJGOMEQIN-ZCFIWIBFSA-N 1 0 169.249 1.668 40 0 ADABRO CC[C@H]([NH3+])C(=O)c1cccs1 55065431 343333894 /nfs/dbraw/zinc/33/38/94/343333894.db2.gz KPEVEAJGOMEQIN-LURJTMIESA-N 1 0 169.249 1.668 40 0 ADABRO Cc1cc(OCC(N)=[NH2+])ccc1Cl 55372980 343336097 /nfs/dbraw/zinc/33/60/97/343336097.db2.gz TZFNLNSDCOIPOP-UHFFFAOYSA-N 1 0 198.653 1.963 40 0 ADABRO CC(C)[C@@H]1CN(C2CC2)CC[NH2+]1 56894929 343336112 /nfs/dbraw/zinc/33/61/12/343336112.db2.gz OWORJJFCUQMXFT-JTQLQIEISA-N 1 0 168.284 1.079 40 0 ADABRO Cc1ccc2cn(CCC[NH3+])nc2c1 57340863 343336615 /nfs/dbraw/zinc/33/66/15/343336615.db2.gz ROQQNAYRWXEFGG-UHFFFAOYSA-N 1 0 189.262 1.694 40 0 ADABRO C[NH+](C)CCCNCc1ccsc1 58099923 343338944 /nfs/dbraw/zinc/33/89/44/343338944.db2.gz JOFBHOZVVJUJGN-UHFFFAOYSA-N 1 0 198.335 1.789 40 0 ADABRO Cc1ccc(C(=O)[C@H](C)[NH3+])cc1C 58327323 343339480 /nfs/dbraw/zinc/33/94/80/343339480.db2.gz XBZGQMVLGRTUGM-VIFPVBQESA-N 1 0 177.247 1.833 40 0 ADABRO C[C@H]([NH3+])c1cc(F)cc2c1NC(=O)C2 58101075 343338923 /nfs/dbraw/zinc/33/89/23/343338923.db2.gz CNTDBVSBGIHYEM-YFKPBYRVSA-N 1 0 194.209 1.340 40 0 ADABRO CC[C@H](CO)[NH2+][C@H]1CCCSC1 61572237 343357496 /nfs/dbraw/zinc/35/74/96/343357496.db2.gz DQMDMCLDAKTLJU-BDAKNGLRSA-N 1 0 189.324 1.243 40 0 ADABRO CC(C)Cc1nnc([C@H](C)[NH3+])[nH]1 61843929 343365382 /nfs/dbraw/zinc/36/53/82/343365382.db2.gz NBVNXPZOPKZWHA-LURJTMIESA-N 1 0 168.244 1.023 40 0 ADABRO CC1(c2ccncc2)CC[NH2+]CC1 62951033 343388125 /nfs/dbraw/zinc/38/81/25/343388125.db2.gz ZGEGBVNWWJHRCE-UHFFFAOYSA-N 1 0 176.263 1.723 40 0 in-vitro ADABRO C[C@H]1CC[N@@H+]1C(C)(C)C 68602693 343412256 /nfs/dbraw/zinc/41/22/56/343412256.db2.gz QNYIFHPFBLFCEY-ZETCQYMHSA-N 1 0 127.231 1.879 40 0 ADABRO Cc1noc(C)c1C[NH2+]C1CCC1 70130418 343474415 /nfs/dbraw/zinc/47/44/15/343474415.db2.gz QMNDTBIODCDDQW-UHFFFAOYSA-N 1 0 180.251 1.934 40 0 ADABRO CC(C)[C@H]([NH3+])c1nc2cc[nH]cc-2n1 70801335 343532916 /nfs/dbraw/zinc/53/29/16/343532916.db2.gz UEKUOOTZQBONDN-VIFPVBQESA-N 1 0 190.250 1.614 40 0 ADABRO Cc1ccc(C2C[NH2+]C2)cc1C 71495674 343554526 /nfs/dbraw/zinc/55/45/26/343554526.db2.gz RAXTZISFRLWBQO-UHFFFAOYSA-N 1 0 161.248 1.990 40 0 ADABRO C[N@@H+]1CCC[C@H](c2cc[nH]n2)C1 72187707 343559924 /nfs/dbraw/zinc/55/99/24/343559924.db2.gz UXTUOUILDWJSSB-QMMMGPOBSA-N 1 0 165.240 1.219 40 0 ADABRO CC[C@@H](C)n1ccnc1CC[NH3+] 72210051 343563609 /nfs/dbraw/zinc/56/36/09/343563609.db2.gz ZSKAZBYVEQFQDF-MRVPVSSYSA-N 1 0 167.256 1.355 40 0 ADABRO Cc1cc(=O)[nH]cc1[C@H]1CCCC[NH2+]1 72218153 343563996 /nfs/dbraw/zinc/56/39/96/343563996.db2.gz CIPBBSUYGYRBKZ-SNVBAGLBSA-N 1 0 192.262 1.910 40 0 ADABRO CN(C)c1ncccc1[C@H]1CCC[NH2+]1 72212639 343564165 /nfs/dbraw/zinc/56/41/65/343564165.db2.gz XUJOKPRHHALHLL-SNVBAGLBSA-N 1 0 191.278 1.572 40 0 ADABRO Cc1cc(=O)[nH]cc1[C@H]1CCC[N@H+]1C 72218126 343564429 /nfs/dbraw/zinc/56/44/29/343564429.db2.gz ZUWDHBGBYNBFOY-SNVBAGLBSA-N 1 0 192.262 1.862 40 0 ADABRO Cc1nc(N)ccc1[C@H]1CCC[N@H+]1C 72218546 343564454 /nfs/dbraw/zinc/56/44/54/343564454.db2.gz TWMQLQVGPBQYLS-SNVBAGLBSA-N 1 0 191.278 1.739 40 0 ADABRO CC[C@@H]([NH3+])c1cnc(N)c(C)c1 72222049 343565366 /nfs/dbraw/zinc/56/53/66/343565366.db2.gz PBNLGIBVXOBIFF-MRVPVSSYSA-N 1 0 165.240 1.382 40 0 ADABRO CC[C@@H]([NH3+])c1cnc(OC)c(C)c1 72221947 343565369 /nfs/dbraw/zinc/56/53/69/343565369.db2.gz SMSZOCLGLWQZRD-SECBINFHSA-N 1 0 180.251 1.808 40 0 ADABRO CC[C@@H]([NH3+])c1c[nH]c(=O)c(C)c1 72222722 343565844 /nfs/dbraw/zinc/56/58/44/343565844.db2.gz SVLZKANFRJQYDY-MRVPVSSYSA-N 1 0 166.224 1.505 40 0 ADABRO CCC[NH+]1CC(c2ccnc(C)n2)C1 72383171 343569773 /nfs/dbraw/zinc/56/97/73/343569773.db2.gz OEXORMWHKKUDLS-UHFFFAOYSA-N 1 0 191.278 1.594 40 0 ADABRO Cc1cncnc1C1CC[NH+](C)CC1 72348436 343569889 /nfs/dbraw/zinc/56/98/89/343569889.db2.gz AUDUPHDPYZJTSD-UHFFFAOYSA-N 1 0 191.278 1.594 40 0 ADABRO CC(C)[N@@H+]1CC[C@@H](c2cc[nH]n2)C1 72381391 343569910 /nfs/dbraw/zinc/56/99/10/343569910.db2.gz VFQYROQVWXNXQJ-SECBINFHSA-N 1 0 179.267 1.607 40 0 ADABRO Cc1c[nH]nc1[C@H]1CCC[N@@H+](C)C1 72381223 343569921 /nfs/dbraw/zinc/56/99/21/343569921.db2.gz ZCBCLZJALQFLTK-VIFPVBQESA-N 1 0 179.267 1.527 40 0 ADABRO C[N@@H+]1CCC[C@H](Cc2ncccn2)C1 72381304 343569930 /nfs/dbraw/zinc/56/99/30/343569930.db2.gz SRSWESHFPRBAIH-SNVBAGLBSA-N 1 0 191.278 1.361 40 0 ADABRO [NH3+][C@@H]1CCC[C@@H](n2ccnc2)C1 74338864 343572108 /nfs/dbraw/zinc/57/21/08/343572108.db2.gz IGDYCSPTDHTIFC-RKDXNWHRSA-N 1 0 165.240 1.326 40 0 ADABRO CC(C)[C@@H]([NH3+])[C@@H]1CCCOC1 74342269 343572918 /nfs/dbraw/zinc/57/29/18/343572918.db2.gz GDGFEKKOICRYFF-RKDXNWHRSA-N 1 0 157.257 1.396 40 0 ADABRO CC(C)NC(=O)CC1CC[NH+](C)CC1 74920885 343575097 /nfs/dbraw/zinc/57/50/97/343575097.db2.gz RKIDJGJSGBHDTI-UHFFFAOYSA-N 1 0 198.310 1.243 40 0 ADABRO [NH3+]Cc1cncn1Cc1cccs1 75121126 343576023 /nfs/dbraw/zinc/57/60/23/343576023.db2.gz AMSASZSIXBUCHF-UHFFFAOYSA-N 1 0 193.275 1.452 40 0 ADABRO C[C@H]1CC[C@@H]([NH3+])C1(C)C 78141456 343581930 /nfs/dbraw/zinc/58/19/30/343581930.db2.gz SDQIYVVFPJMCGM-NKWVEPMBSA-N 1 0 127.231 1.770 40 0 ADABRO CCn1ccc([C@H](C)[NH2+]C)c1 78405816 343582821 /nfs/dbraw/zinc/58/28/21/343582821.db2.gz XMRNUNXEBNHKHS-QMMMGPOBSA-N 1 0 152.241 1.788 40 0 ADABRO CCC(=O)O[C@H]1C[C@H](C)[N@H+](C)C[C@@H]1C 78549281 343583057 /nfs/dbraw/zinc/58/30/57/343583057.db2.gz KNMVFWWXROFBOR-GUBZILKMSA-N 1 0 199.294 1.668 40 0 ADABRO Cc1ccc(CN[C@@H]2CC[NH2+]C2)cc1 79438585 343589104 /nfs/dbraw/zinc/58/91/04/343589104.db2.gz HIVVWXLICCPIHT-GFCCVEGCSA-N 1 0 190.290 1.447 40 0 ADABRO C[C@H](c1ccccn1)[N@@H+]1CC[C@@H](O)C1 79439702 343589107 /nfs/dbraw/zinc/58/91/07/343589107.db2.gz NWAXJZRBUAJSCV-NXEZZACHSA-N 1 0 192.262 1.209 40 0 ADABRO CCCCn1cnc(C[NH3+])c1 82522469 343605892 /nfs/dbraw/zinc/60/58/92/343605892.db2.gz TUMLBWQLXYTQOY-UHFFFAOYSA-N 1 0 153.229 1.142 40 0 ADABRO Cc1ccc(COC[C@@H](C)[NH3+])cc1 82529576 343605935 /nfs/dbraw/zinc/60/59/35/343605935.db2.gz OXDUTLILAQSEFU-SNVBAGLBSA-N 1 0 179.263 1.859 40 0 ADABRO CCCCNC(=O)[C@@H]1CCC[N@H+](C)C1 82299617 343598596 /nfs/dbraw/zinc/59/85/96/343598596.db2.gz VRFKBFTWAVDWEW-SNVBAGLBSA-N 1 0 198.310 1.245 40 0 ADABRO CC[C@H](C)NC(=O)[C@H]1CCC[N@H+](C)C1 82300232 343598606 /nfs/dbraw/zinc/59/86/06/343598606.db2.gz PAHLXPCBKADMHZ-UWVGGRQHSA-N 1 0 198.310 1.243 40 0 ADABRO CCSc1cc(C)[nH+]c(NN)n1 82707652 343610721 /nfs/dbraw/zinc/61/07/21/343610721.db2.gz GEKHDAOZWSPNBX-UHFFFAOYSA-N 1 0 184.268 1.183 40 0 ADABRO C[C@H]([NH3+])C(=O)N1CCC[C@H]2CCC[C@H]21 83700790 343623700 /nfs/dbraw/zinc/62/37/00/343623700.db2.gz VAKXSFHTCYEOAZ-IVZWLZJFSA-N 1 0 196.294 1.125 40 0 ADABRO Cc1ccc2c(c1)NC[C@H](CC[NH3+])C2 84768677 343638020 /nfs/dbraw/zinc/63/80/20/343638020.db2.gz JCMIYYAXGQHFML-SNVBAGLBSA-N 1 0 190.290 1.928 40 0 ADABRO Cc1cnc(C2=CC[NH2+]CC2)o1 84330219 343634770 /nfs/dbraw/zinc/63/47/70/343634770.db2.gz HMDUNQMCXURMSS-UHFFFAOYSA-N 1 0 164.208 1.360 40 0 ADABRO CC1CC(C[NH3+])([C@H](O)c2ccco2)C1 85396394 343643163 /nfs/dbraw/zinc/64/31/63/343643163.db2.gz KNTSPOAUFWALMY-LDGBHUKOSA-N 1 0 195.262 1.688 40 0 ADABRO CC1CC(C[NH3+])([C@@H](O)C(C)C)C1 85396592 343643220 /nfs/dbraw/zinc/64/32/20/343643220.db2.gz HJCBOUMVWBTJSJ-KYHHOPLUSA-N 1 0 171.284 1.378 40 0 ADABRO CC1(C)[C@]2([NH3+])CC[C@@]1(C)[C@@H](O)C2 85398820 343643628 /nfs/dbraw/zinc/64/36/28/343643628.db2.gz TXDBCDFONPPZLF-HGNGGELXSA-N 1 0 169.268 1.275 40 0 ADABRO CC1(C)[C@]2(C[NH3+])CC[C@@]1(C)[C@@H](O)C2 85398825 343643635 /nfs/dbraw/zinc/64/36/35/343643635.db2.gz KJMZGUQLZFNQKK-INTQDDNPSA-N 1 0 183.295 1.522 40 0 ADABRO CCC1(OC)CC[NH2+]CC1 85400373 343643638 /nfs/dbraw/zinc/64/36/38/343643638.db2.gz HPJXMAVTJNGAIE-UHFFFAOYSA-N 1 0 143.230 1.165 40 0 in-vitro ADABRO CCCCNC1=[NH+]CCCC1 86454403 343652058 /nfs/dbraw/zinc/65/20/58/343652058.db2.gz CGKWJPCBMCANCC-UHFFFAOYSA-N 1 0 154.257 1.959 40 0 ADABRO CC(C)[C@@]1(O)CCC[C@@H]([NH3+])C1 87652319 343662774 /nfs/dbraw/zinc/66/27/74/343662774.db2.gz SBHVHOVXEAKQLB-RKDXNWHRSA-N 1 0 157.257 1.275 40 0 ADABRO CCc1ccc(CC[C@@H](C)[NH3+])nc1 87934747 343665530 /nfs/dbraw/zinc/66/55/30/343665530.db2.gz REJKZSLULLXQEY-SECBINFHSA-N 1 0 178.279 1.924 40 0 ADABRO CC/C=C(/C)C1([NH3+])CC1 90372498 343675203 /nfs/dbraw/zinc/67/52/03/343675203.db2.gz ZVGBDAYJDJKOAB-DAXSKMNVSA-N 1 0 125.215 1.834 40 0 ADABRO CC[C@H]1[NH2+]CCc2nccnc21 90415830 343675786 /nfs/dbraw/zinc/67/57/86/343675786.db2.gz VESUYEJVVHXOES-SSDOTTSWSA-N 1 0 163.224 1.073 40 0 ADABRO CC[C@@H]1[NH2+]CCc2nccnc21 90415831 343675799 /nfs/dbraw/zinc/67/57/99/343675799.db2.gz VESUYEJVVHXOES-ZETCQYMHSA-N 1 0 163.224 1.073 40 0 ADABRO Cc1cccc(CO[C@@H](C)C[NH3+])c1 95094794 343681399 /nfs/dbraw/zinc/68/13/99/343681399.db2.gz WOKHBZCMQGQHSG-JTQLQIEISA-N 1 0 179.263 1.859 40 0 ADABRO C[C@]1(O)CCN(c2cc[nH+]cc2)C1 95098146 343681875 /nfs/dbraw/zinc/68/18/75/343681875.db2.gz KUPUPDFUEFHTIB-JTQLQIEISA-N 1 0 178.235 1.043 40 0 ADABRO CC(F)(F)c1ncncc1C[NH3+] 95643279 343685478 /nfs/dbraw/zinc/68/54/78/343685478.db2.gz XEKYGFQRDJMXGC-UHFFFAOYSA-N 1 0 173.166 1.047 40 0 in-vitro ADABRO C[C@H]([NH3+])c1ncc(C(F)(F)F)cn1 95642674 343685488 /nfs/dbraw/zinc/68/54/88/343685488.db2.gz WSMHQFGEMUSHBN-BYPYZUCNSA-N 1 0 191.156 1.515 40 0 ADABRO Cc1cccc(CN(C)CC[NH3+])c1 96319878 343695963 /nfs/dbraw/zinc/69/59/63/343695963.db2.gz QVUNECZQHMDHDW-UHFFFAOYSA-N 1 0 178.279 1.386 40 0 ADABRO CN1CC[C@H]([NH3+])c2cc(F)ccc2C1 96509722 343697126 /nfs/dbraw/zinc/69/71/26/343697126.db2.gz DKIBXIFBXLGXIA-NSHDSACASA-N 1 0 194.253 1.661 40 0 ADABRO CC(C)n1ncnc1[C@H]1CCCC[NH2+]1 96524333 343698225 /nfs/dbraw/zinc/69/82/25/343698225.db2.gz CGDIOTCDHNCDMF-SECBINFHSA-N 1 0 194.282 1.674 40 0 ADABRO C[C@@H]1C[C@]1(C[NH3+])[C@H](O)c1cccs1 96527145 343699081 /nfs/dbraw/zinc/69/90/81/343699081.db2.gz YEPZMFNTPLXJLU-SZEHBUNVSA-N 1 0 197.303 1.766 40 0 ADABRO Cc1ccccc1[C@H]1C[NH2+]C[C@@H]1CO 105639482 343736548 /nfs/dbraw/zinc/73/65/48/343736548.db2.gz ZJCDDLUHWJXVEC-PWSUYJOCSA-N 1 0 191.274 1.290 40 0 ADABRO Cc1ccc([C@H]2C[NH2+]C[C@@H]2CO)cc1 105639546 343736597 /nfs/dbraw/zinc/73/65/97/343736597.db2.gz HMYPDCHTWWQSTA-VXGBXAGGSA-N 1 0 191.274 1.290 40 0 ADABRO Cn1ccc2c[nH+]c(N)cc21 107116848 343740490 /nfs/dbraw/zinc/74/04/90/343740490.db2.gz VYXOFVYIPZCLRA-UHFFFAOYSA-N 1 0 147.181 1.156 40 0 ADABRO COC(=O)[C@H]1CC[NH2+][C@H]2CCCC[C@@H]21 107464539 343750344 /nfs/dbraw/zinc/75/03/44/343750344.db2.gz MUBUWGGNNPTNRI-UTLUCORTSA-N 1 0 197.278 1.328 40 0 ADABRO [NH3+][C@@H]1[C@@H]2COc3ccccc3[C@H]12 110748926 343753743 /nfs/dbraw/zinc/75/37/43/343753743.db2.gz IPMROVIPBDYSSS-FKTZTGRPSA-N 1 0 161.204 1.120 40 0 ADABRO C(C[NH2+]C[C@H]1CCCO1)CC1CC1 96528415 166045918 /nfs/dbraw/zinc/04/59/18/166045918.db2.gz YWXLUZARRNNMIV-LLVKDONJSA-N 1 0 183.295 1.945 40 0 ADABRO C(CCC[C@H]1CO1)CC[C@H]1C[NH2+]1 169804310 166045992 /nfs/dbraw/zinc/04/59/92/166045992.db2.gz KHNCSHCAAOUZFZ-UWVGGRQHSA-N 1 0 169.268 1.698 40 0 ADABRO C(CCC[C@@H]1C[NH2+]1)CC[C@H]1CO1 169804306 166047010 /nfs/dbraw/zinc/04/70/10/166047010.db2.gz KHNCSHCAAOUZFZ-ZJUUUORDSA-N 1 0 169.268 1.698 40 0 ADABRO C(C[NH2+]C[C@@H]1CCCO1)CC1CC1 96528417 166047410 /nfs/dbraw/zinc/04/74/10/166047410.db2.gz YWXLUZARRNNMIV-NSHDSACASA-N 1 0 183.295 1.945 40 0 ADABRO C(CC1CC1)[NH2+]C1CC1 49730496 166047724 /nfs/dbraw/zinc/04/77/24/166047724.db2.gz ZHSDFVHRXCYLCF-UHFFFAOYSA-N 1 0 125.215 1.539 40 0 ADABRO C(CCC[C@@H]1CO1)CC[C@H]1C[NH2+]1 169804308 166047763 /nfs/dbraw/zinc/04/77/63/166047763.db2.gz KHNCSHCAAOUZFZ-VHSXEESVSA-N 1 0 169.268 1.698 40 0 ADABRO C(CCC[C@@H]1CO1)CC[C@@H]1C[NH2+]1 169804304 166047824 /nfs/dbraw/zinc/04/78/24/166047824.db2.gz KHNCSHCAAOUZFZ-NXEZZACHSA-N 1 0 169.268 1.698 40 0 ADABRO C/C(=C/Cl)C[NH+](C)C 1639903 166048909 /nfs/dbraw/zinc/04/89/09/166048909.db2.gz OEADZERSOZSOBG-XQRVVYSFSA-N 1 0 133.622 1.691 40 0 ADABRO C/C(=C\C[NH3+])C1CC1 64874381 166049398 /nfs/dbraw/zinc/04/93/98/166049398.db2.gz SZBNBKLLXYCYES-GQCTYLIASA-N 1 0 111.188 1.301 40 0 ADABRO C/C(=C\CO)CC[C@H]1[NH2+]C1(C)C 34602173 166050580 /nfs/dbraw/zinc/05/05/80/166050580.db2.gz NBLGSYYTDNGVMY-BNICOGTQSA-N 1 0 169.268 1.456 40 0 ADABRO C/C(=C\CO)CC[C@@H]1[NH2+]C1(C)C 34602174 166052117 /nfs/dbraw/zinc/05/21/17/166052117.db2.gz NBLGSYYTDNGVMY-ORZBULNSSA-N 1 0 169.268 1.456 40 0 ADABRO C/C(=C\Cl)C[NH+](C)C 16970428 166052160 /nfs/dbraw/zinc/05/21/60/166052160.db2.gz OEADZERSOZSOBG-GQCTYLIASA-N 1 0 133.622 1.691 40 0 ADABRO C/C=C(\C)C1([NH3+])CC1 90628666 166059624 /nfs/dbraw/zinc/05/96/24/166059624.db2.gz RMDIIWBYBRVPFJ-ZZXKWVIFSA-N 1 0 111.188 1.444 40 0 ADABRO C/C=C/C1([NH3+])CC1 83295326 166061053 /nfs/dbraw/zinc/06/10/53/166061053.db2.gz XFACDXXSXXDYFB-NSCUHMNNSA-N 1 0 97.161 1.054 40 0 ADABRO C/C=C/C1CC[NH2+]CC1 72207599 166061069 /nfs/dbraw/zinc/06/10/69/166061069.db2.gz PCJKMLIIWUGCDA-NSCUHMNNSA-N 1 0 125.215 1.562 40 0 ADABRO C/C=C/[C@H]1CCCC[NH2+]1 36458520 166064996 /nfs/dbraw/zinc/06/49/96/166064996.db2.gz VSTUPIHCUMAUGE-NCJLJLRUSA-N 1 0 125.215 1.705 40 0 ADABRO C/C=C/[C@H]1CCC[NH2+]C1 72207598 166065205 /nfs/dbraw/zinc/06/52/05/166065205.db2.gz WCJULYZGWBYAGV-KHVHVRLGSA-N 1 0 125.215 1.562 40 0 ADABRO C/C=C/[C@H]([NH3+])C(C)C 72208560 166065275 /nfs/dbraw/zinc/06/52/75/166065275.db2.gz OASWRKORVCRVGC-KPJROHGDSA-N 1 0 113.204 1.546 40 0 ADABRO C/C=C/[C@@H]1CCC[NH2+]1 72208562 166065289 /nfs/dbraw/zinc/06/52/89/166065289.db2.gz PVGFHGLKWBGMOX-NUOXCJHRSA-N 1 0 111.188 1.315 40 0 ADABRO C/C=C/[C@@H]1CCCC[NH2+]1 36458519 166065423 /nfs/dbraw/zinc/06/54/23/166065423.db2.gz VSTUPIHCUMAUGE-IBDUZEINSA-N 1 0 125.215 1.705 40 0 ADABRO C/C=C/[C@H]([NH3+])CC(=O)OC(C)(C)C 2569673 166065430 /nfs/dbraw/zinc/06/54/30/166065430.db2.gz LHUYXHJTMVKEOM-GJIOHYHPSA-N 1 0 185.267 1.622 40 0 ADABRO C/C=C/[C@@H]1CCC[NH2+]C1 72207597 166065661 /nfs/dbraw/zinc/06/56/61/166065661.db2.gz WCJULYZGWBYAGV-BYDTYLDUSA-N 1 0 125.215 1.562 40 0 ADABRO C/C=C/[C@@H]([NH3+])C(C)C 72208561 166065870 /nfs/dbraw/zinc/06/58/70/166065870.db2.gz OASWRKORVCRVGC-SMMXGFFBSA-N 1 0 113.204 1.546 40 0 ADABRO C/C=C/[C@H]1CCC[NH2+]1 72208563 166066126 /nfs/dbraw/zinc/06/61/26/166066126.db2.gz PVGFHGLKWBGMOX-XBBYQOBLSA-N 1 0 111.188 1.315 40 0 ADABRO C/C=C\C(=O)OCC[NH+](CC)CC 17044553 166068035 /nfs/dbraw/zinc/06/80/35/166068035.db2.gz LROKBBBYXPDNEJ-DAXSKMNVSA-N 1 0 185.267 1.448 40 0 ADABRO C/C=C\C1N(C)CCCN1C 19339034 166068236 /nfs/dbraw/zinc/06/82/36/166068236.db2.gz STDFCWOCPNAOFA-XQRVVYSFSA-N 1 0 154.257 1.156 40 0 ADABRO C1=C([NH+]2CCCC2)CCOC1 116517520 166072075 /nfs/dbraw/zinc/07/20/75/166072075.db2.gz MYXXCWHPWZMVIO-UHFFFAOYSA-N 1 0 153.225 1.386 40 0 ADABRO C1=C(c2ncco2)CC[NH2+]C1 84328180 166073817 /nfs/dbraw/zinc/07/38/17/166073817.db2.gz OQHKGINBMLESGF-UHFFFAOYSA-N 1 0 150.181 1.051 40 0 ADABRO C1=CC2=Nc3cccc[n+]3CN2C=C1 369641 166074667 /nfs/dbraw/zinc/07/46/67/166074667.db2.gz SQHIXIFLVIANLV-UHFFFAOYSA-N 1 0 184.222 1.361 40 0 ADABRO C1=CC[C@H]2CC[C@@H](C1)[NH2+]2 4993058 166075424 /nfs/dbraw/zinc/07/54/24/166075424.db2.gz DYAMZAOQRJAZPR-OCAPTIKFSA-N 1 0 123.199 1.457 40 0 ADABRO C1=CC[C@@H]2C=CC[C@H](C1)[NH2+]2 5015771 166076409 /nfs/dbraw/zinc/07/64/09/166076409.db2.gz KVXJAYGTIHILNL-BDAKNGLRSA-N 1 0 135.210 1.623 40 0 ADABRO C1=CNc2c3c(ccc2=C1)=CC=C[NH2+]3 3199962 166076689 /nfs/dbraw/zinc/07/66/89/166076689.db2.gz CEMPBZKEGSYBGM-UHFFFAOYSA-N 1 0 182.226 1.126 40 0 ADABRO C1=CC[C@@H]2CC=C[C@H](C1)[NH2+]2 5015769 166076786 /nfs/dbraw/zinc/07/67/86/166076786.db2.gz KVXJAYGTIHILNL-DTWKUNHWSA-N 1 0 135.210 1.623 40 0 ADABRO C1=C[C@@H]([NH+]2CCOCC2)CCC1 31666597 166077597 /nfs/dbraw/zinc/07/75/97/166077597.db2.gz IMGRMJFELRLOJN-SNVBAGLBSA-N 1 0 167.252 1.427 40 0 ADABRO C1=C[C@H]([NH+]2CCOCC2)CCC1 31666599 166077735 /nfs/dbraw/zinc/07/77/35/166077735.db2.gz IMGRMJFELRLOJN-JTQLQIEISA-N 1 0 167.252 1.427 40 0 ADABRO C1=C[C@H]([NH+]2CCOCC2)CC1 31613568 166077799 /nfs/dbraw/zinc/07/77/99/166077799.db2.gz WOSAZVLZARYJIY-VIFPVBQESA-N 1 0 153.225 1.037 40 0 ADABRO C1=C[C@@H]([NH+]2CCOCC2)CC1 31613572 166078090 /nfs/dbraw/zinc/07/80/90/166078090.db2.gz WOSAZVLZARYJIY-SECBINFHSA-N 1 0 153.225 1.037 40 0 ADABRO C1=C[C@@H]2CC[C@H](C1)[NH2+]2 5134683 166078513 /nfs/dbraw/zinc/07/85/13/166078513.db2.gz SURHOQQBDZIWSO-RQJHMYQMSA-N 1 0 109.172 1.067 40 0 ADABRO C1=C[N+]2=C(C1)C1=C(CN=N1)C2 96305388 166079242 /nfs/dbraw/zinc/07/92/42/166079242.db2.gz JSPJDZSMJUFMOL-UHFFFAOYSA-N 1 0 146.173 1.091 40 0 ADABRO C1=C[C@H]2C[C@@H]1C[N@H+]2C1CC1 4280556 166079332 /nfs/dbraw/zinc/07/93/32/166079332.db2.gz HTUBGLDDMFRJCM-APPZFPTMSA-N 1 0 135.210 1.409 40 0 ADABRO C1=C[C@H]2C=C[C@@H]3C(=C2)CC[NH2+][C@@H]13 101037925 166079368 /nfs/dbraw/zinc/07/93/68/166079368.db2.gz WUZNHJADVDMBJB-IEBDPFPHSA-N 1 0 159.232 1.647 40 0 ADABRO C1=C[C@H]2[NH2+]CCC3=C[C@@H]1C=C[C@H]32 45028151 166079372 /nfs/dbraw/zinc/07/93/72/166079372.db2.gz WUZNHJADVDMBJB-FBIMIBRVSA-N 1 0 159.232 1.647 40 0 ADABRO C1=C[C@H]2C[C@@H]1[N@H+](C1CC1)C2 2565090 166079407 /nfs/dbraw/zinc/07/94/07/166079407.db2.gz HTUBGLDDMFRJCM-IONNQARKSA-N 1 0 135.210 1.409 40 0 ADABRO C1=[NH+]C[C@H]2CCCCCN12 24523152 166080564 /nfs/dbraw/zinc/08/05/64/166080564.db2.gz FNVXBZDXNIKOLW-MRVPVSSYSA-N 1 0 138.214 1.273 40 0 ADABRO C1=[NH+]CCCC1 30725898 166080614 /nfs/dbraw/zinc/08/06/14/166080614.db2.gz DWKUKQRKVCMOLP-UHFFFAOYSA-N 1 0 83.134 1.241 40 0 in-vitro ADABRO C1=[NH+]C[C@H]2CCC[C@@H]12 98091398 166080703 /nfs/dbraw/zinc/08/07/03/166080703.db2.gz FMZZVNGLGWKWFR-NKWVEPMBSA-N 1 0 109.172 1.487 40 0 ADABRO C1=[NH+]C[C@@H]2CCCCCN12 24523155 166080825 /nfs/dbraw/zinc/08/08/25/166080825.db2.gz FNVXBZDXNIKOLW-QMMMGPOBSA-N 1 0 138.214 1.273 40 0 ADABRO C1=NCCC[N@H+]2CCCC[C@H]12 1759542 166081164 /nfs/dbraw/zinc/08/11/64/166081164.db2.gz KWPQTFXULUUCGD-SECBINFHSA-N 1 0 152.241 1.315 40 0 ADABRO C1=NCCC[N@H+]2CCCC[C@@H]12 20231302 166081759 /nfs/dbraw/zinc/08/17/59/166081759.db2.gz KWPQTFXULUUCGD-VIFPVBQESA-N 1 0 152.241 1.315 40 0 ADABRO C1CC([NH2+]CC2CC2)CCO1 36303747 166082925 /nfs/dbraw/zinc/08/29/25/166082925.db2.gz SOPWDDPARFLJNK-UHFFFAOYSA-N 1 0 155.241 1.165 40 0 ADABRO C1CC([N@@H+]2CC[C@H]3OCC[C@H]3C2)C1 107746584 166083098 /nfs/dbraw/zinc/08/30/98/166083098.db2.gz RVWYDDTVTTUIIO-GXSJLCMTSA-N 1 0 181.279 1.650 40 0 ADABRO C1CC([N@@H+]2CC[C@@H]3OCC[C@H]3C2)C1 107746581 166083279 /nfs/dbraw/zinc/08/32/79/166083279.db2.gz RVWYDDTVTTUIIO-ONGXEEELSA-N 1 0 181.279 1.650 40 0 ADABRO C1CC([NH2+]C[C@@H]2CCCO2)C1 44480156 166083438 /nfs/dbraw/zinc/08/34/38/166083438.db2.gz WISPYXMFPGIRQV-VIFPVBQESA-N 1 0 155.241 1.308 40 0 ADABRO C1CC([N@@H+]2CC[C@@H]3OCC[C@@H]3C2)C1 96054955 166083562 /nfs/dbraw/zinc/08/35/62/166083562.db2.gz RVWYDDTVTTUIIO-KOLCDFICSA-N 1 0 181.279 1.650 40 0 ADABRO C1CC([NH2+]C[C@H]2CCCO2)C1 44480158 166083871 /nfs/dbraw/zinc/08/38/71/166083871.db2.gz WISPYXMFPGIRQV-SECBINFHSA-N 1 0 155.241 1.308 40 0 ADABRO C1CC(COC2CC3(C[NH2+]C3)C2)C1 96509177 166084083 /nfs/dbraw/zinc/08/40/83/166084083.db2.gz ZXAVBTMUXFNMAW-UHFFFAOYSA-N 1 0 181.279 1.555 40 0 ADABRO C1CC(CC2C[NH2+]C2)CCO1 52175608 166084287 /nfs/dbraw/zinc/08/42/87/166084287.db2.gz FIJZVMPMSOMGCE-UHFFFAOYSA-N 1 0 155.241 1.023 40 0 ADABRO C1CC([N@@H+]2CC[C@H]3OCC[C@@H]3C2)C1 96054954 166084442 /nfs/dbraw/zinc/08/44/42/166084442.db2.gz RVWYDDTVTTUIIO-MWLCHTKSSA-N 1 0 181.279 1.650 40 0 ADABRO C1CC2(CC[NH2+]1)SCCS2 15041869 166084953 /nfs/dbraw/zinc/08/49/53/166084953.db2.gz FOLGBUBJKLISJV-UHFFFAOYSA-N 1 0 175.322 1.546 40 0 ADABRO C1CC1CO[C@@H]1C[C@H]2C[NH2+][C@@H]1C2 96252700 166085033 /nfs/dbraw/zinc/08/50/33/166085033.db2.gz FCASRRHNXUZDEL-IVZWLZJFSA-N 1 0 167.252 1.163 40 0 ADABRO C1CC1COC1C[C@@H]2CC[C@H](C1)[NH2+]2 96515746 166085041 /nfs/dbraw/zinc/08/50/41/166085041.db2.gz ILXGEBHNXHTRAA-ZACCUICWSA-N 1 0 181.279 1.696 40 0 ADABRO C1CC2(CC[NH2+]1)CC(OCC1CC1)C2 96227827 166085306 /nfs/dbraw/zinc/08/53/06/166085306.db2.gz OPAIOOLADOKNGP-UHFFFAOYSA-N 1 0 195.306 1.945 40 0 ADABRO C1CC1c1n[nH]c2c1[C@@H]1CC[C@H](C2)[NH2+]1 96510287 166085472 /nfs/dbraw/zinc/08/54/72/166085472.db2.gz ORIFOVWOBHWNCQ-SFYZADRCSA-N 1 0 189.262 1.636 40 0 ADABRO C1CC1c1n[nH]c2c1[C@H]1CC[C@@H](C2)[NH2+]1 96510288 166085855 /nfs/dbraw/zinc/08/58/55/166085855.db2.gz ORIFOVWOBHWNCQ-JGVFFNPUSA-N 1 0 189.262 1.636 40 0 ADABRO C1CC2CCC[NH+]2C1 1581211 166085870 /nfs/dbraw/zinc/08/58/70/166085870.db2.gz ADRDEXBBJTUCND-UHFFFAOYSA-N 1 0 111.188 1.245 40 0 in-vitro ADABRO C1CC2(C1)CSCC[NH2+]2 306145715 166086070 /nfs/dbraw/zinc/08/60/70/166086070.db2.gz OKGDXKHEJWBBII-UHFFFAOYSA-N 1 0 143.255 1.246 40 0 ADABRO C1CCC(OC[C@H]2CCC[NH2+]C2)C1 19433286 166086652 /nfs/dbraw/zinc/08/66/52/166086652.db2.gz ADUWAGQVTKNVIO-JTQLQIEISA-N 1 0 183.295 1.945 40 0 ADABRO C1CCC([NH2+]C[C@H]2CCCOC2)C1 38043738 166086710 /nfs/dbraw/zinc/08/67/10/166086710.db2.gz VGDDPQQNAFYENR-SNVBAGLBSA-N 1 0 183.295 1.945 40 0 ADABRO C1CCC(NCCC2CC2)=[NH+]C1 86455945 166086881 /nfs/dbraw/zinc/08/68/81/166086881.db2.gz ZAWLRPNPEFVQDO-UHFFFAOYSA-N 1 0 166.268 1.959 40 0 ADABRO C1CCC(CN2C[C@@H]3C[C@H]2C[NH2+]3)C1 71792299 166086957 /nfs/dbraw/zinc/08/69/57/166086957.db2.gz OWBAVNFLUBKRPX-QWRGUYRKSA-N 1 0 180.295 1.223 40 0 ADABRO C1CCC([NH2+]C[C@H]2CCOC2)C1 19883618 166087179 /nfs/dbraw/zinc/08/71/79/166087179.db2.gz AIXCQYDMNYSWAN-SECBINFHSA-N 1 0 169.268 1.555 40 0 ADABRO C1CCC(C[N@@H+]2CCCNCC2)C1 42010969 166087583 /nfs/dbraw/zinc/08/75/83/166087583.db2.gz XQWDREJXNXESDO-UHFFFAOYSA-N 1 0 182.311 1.472 40 0 ADABRO C1CCC(NCC2CC2)=[NH+]C1 86454372 166087742 /nfs/dbraw/zinc/08/77/42/166087742.db2.gz MYHSAKWJESBJKS-UHFFFAOYSA-N 1 0 152.241 1.568 40 0 ADABRO C1CCC([NH2+]C[C@@H]2CCOC2)C1 19883617 166087860 /nfs/dbraw/zinc/08/78/60/166087860.db2.gz AIXCQYDMNYSWAN-VIFPVBQESA-N 1 0 169.268 1.555 40 0 ADABRO C1CCC(OC[C@@H]2CCC[NH2+]C2)C1 19433284 166087989 /nfs/dbraw/zinc/08/79/89/166087989.db2.gz ADUWAGQVTKNVIO-SNVBAGLBSA-N 1 0 183.295 1.945 40 0 ADABRO C1CCC(O[C@H]2CC[NH2+]C2)C1 51782363 166088074 /nfs/dbraw/zinc/08/80/74/166088074.db2.gz YBYMABMYGBFEMI-VIFPVBQESA-N 1 0 155.241 1.308 40 0 ADABRO C1CCC(NCC2CCC2)=[NH+]C1 86454545 166088098 /nfs/dbraw/zinc/08/80/98/166088098.db2.gz HPBQGXKOYBZNGO-UHFFFAOYSA-N 1 0 166.268 1.959 40 0 ADABRO C1CCC([N@@H+]2CCN[C@@H]3CCC[C@H]32)C1 218851489 166088111 /nfs/dbraw/zinc/08/81/11/166088111.db2.gz OQGDOGFEPRZHIG-VXGBXAGGSA-N 1 0 194.322 1.755 40 0 ADABRO C1CCC(COC2C[NH2+]C2)CC1 54931742 166088194 /nfs/dbraw/zinc/08/81/94/166088194.db2.gz JJQXRTIJFLNQNJ-UHFFFAOYSA-N 1 0 169.268 1.555 40 0 ADABRO C1CCC(CCN2CC[NH2+]CC2)C1 37741414 166088275 /nfs/dbraw/zinc/08/82/75/166088275.db2.gz XJXXCICWDXUQFY-UHFFFAOYSA-N 1 0 182.311 1.472 40 0 ADABRO C1CCC([N@@H+]2CCN[C@H]3CCC[C@H]32)C1 218851571 166088554 /nfs/dbraw/zinc/08/85/54/166088554.db2.gz OQGDOGFEPRZHIG-NWDGAFQWSA-N 1 0 194.322 1.755 40 0 ADABRO C1CCC(O[C@@H]2CC[NH2+]C2)C1 51782361 166088597 /nfs/dbraw/zinc/08/85/97/166088597.db2.gz YBYMABMYGBFEMI-SECBINFHSA-N 1 0 155.241 1.308 40 0 ADABRO C1CCC([NH2+]C[C@@H]2CCCOC2)C1 38043737 166088618 /nfs/dbraw/zinc/08/86/18/166088618.db2.gz VGDDPQQNAFYENR-JTQLQIEISA-N 1 0 183.295 1.945 40 0 ADABRO C1CCC(COC2CC3(C[NH2+]C3)C2)C1 96509149 166088677 /nfs/dbraw/zinc/08/86/77/166088677.db2.gz FRJHPPJGMXDUFA-UHFFFAOYSA-N 1 0 195.306 1.945 40 0 ADABRO C1CCC([C@@H]2CC[NH2+]C2)C1 51690704 166089460 /nfs/dbraw/zinc/08/94/60/166089460.db2.gz NXZDAZFLEZFFFQ-SECBINFHSA-N 1 0 139.242 1.786 40 0 ADABRO C1CCCN(CC[NH2+]C2CC2)CC1 37476679 166090279 /nfs/dbraw/zinc/09/02/79/166090279.db2.gz AKUNCHWSURLTMJ-UHFFFAOYSA-N 1 0 182.311 1.614 40 0 ADABRO C1CCC([C@H]2CC[NH2+]C2)C1 51690705 166090302 /nfs/dbraw/zinc/09/03/02/166090302.db2.gz NXZDAZFLEZFFFQ-VIFPVBQESA-N 1 0 139.242 1.786 40 0 ADABRO C1CCCC2(CC1)CNCC[NH2+]2 73633246 166090338 /nfs/dbraw/zinc/09/03/38/166090338.db2.gz WFIUFYFTVOIKCD-UHFFFAOYSA-N 1 0 168.284 1.272 40 0 ADABRO C1CCC[C@@H]2OCC[NH2+][C@H]2CC1 37405055 166091085 /nfs/dbraw/zinc/09/10/85/166091085.db2.gz MRFRCARDQKAYCC-UWVGGRQHSA-N 1 0 169.268 1.698 40 0 ADABRO C1CC[NH+]([C@@H]2CCSC2)C1 253470916 166091099 /nfs/dbraw/zinc/09/10/99/166091099.db2.gz AFCKUXZZVRSANJ-MRVPVSSYSA-N 1 0 157.282 1.588 40 0 ADABRO C1CCC[C@H]2[NH2+]CCO[C@H]2CC1 37405053 166091161 /nfs/dbraw/zinc/09/11/61/166091161.db2.gz MRFRCARDQKAYCC-ZJUUUORDSA-N 1 0 169.268 1.698 40 0 ADABRO C1CC[C@@H](CC2COC2)[NH2+]C1 257197808 166091229 /nfs/dbraw/zinc/09/12/29/166091229.db2.gz JSRWNTRGGABZES-VIFPVBQESA-N 1 0 155.241 1.165 40 0 ADABRO C1CCC[C@H]2OCC[NH2+][C@@H]2CC1 37405052 166091464 /nfs/dbraw/zinc/09/14/64/166091464.db2.gz MRFRCARDQKAYCC-NXEZZACHSA-N 1 0 169.268 1.698 40 0 ADABRO C1CCN(CC[NH+]2CCCC2)C1 19721788 166091530 /nfs/dbraw/zinc/09/15/30/166091530.db2.gz HBIXFRSMLXSLQI-UHFFFAOYSA-N 1 0 168.284 1.178 40 0 ADABRO C1CC[NH+]([C@H]2CCSC2)C1 253470918 166091976 /nfs/dbraw/zinc/09/19/76/166091976.db2.gz AFCKUXZZVRSANJ-QMMMGPOBSA-N 1 0 157.282 1.588 40 0 ADABRO C1CCC[C@H]2OCC[NH2+][C@H]2CC1 37405054 166092000 /nfs/dbraw/zinc/09/20/00/166092000.db2.gz MRFRCARDQKAYCC-VHSXEESVSA-N 1 0 169.268 1.698 40 0 ADABRO C1CCN(CC[NH2+]C2CCC2)CC1 44481958 166092423 /nfs/dbraw/zinc/09/24/23/166092423.db2.gz XKXMZPBDMMJBOF-UHFFFAOYSA-N 1 0 182.311 1.614 40 0 ADABRO C1CCOC(C[NH+]2CCCC2)OC1 206536 166092453 /nfs/dbraw/zinc/09/24/53/166092453.db2.gz RYJGKMVKRNMXTH-UHFFFAOYSA-N 1 0 185.267 1.235 40 0 ADABRO C1CCN(CC[NH2+]C2CC2)CC1 37395058 166092466 /nfs/dbraw/zinc/09/24/66/166092466.db2.gz KXJDOIPIVOCSTJ-UHFFFAOYSA-N 1 0 168.284 1.224 40 0 ADABRO C1CC[NH+](P2OCCO2)CC1 1737320 166092567 /nfs/dbraw/zinc/09/25/67/166092567.db2.gz HPWZEPKDCQDJTE-UHFFFAOYSA-N 1 0 175.168 1.746 40 0 ADABRO C1CC[C@H]2[NH2+][C@@H]3CCCC[C@H]3N[C@H]2C1 32119679 166093478 /nfs/dbraw/zinc/09/34/78/166093478.db2.gz JPOVEXSHVNWPRM-KKOKHZNYSA-N 1 0 194.322 1.802 40 0 ADABRO C1CC[C@@H]2[C@H](C1)[NH2+]CCN2C1CC1 218835095 166093531 /nfs/dbraw/zinc/09/35/31/166093531.db2.gz WEUHBHIWPWCIRX-WDEREUQCSA-N 1 0 180.295 1.365 40 0 ADABRO C1CC[C@H]2N[C@@H](C1)[C@@H]1CCCC[C@H]2[NH2+]1 45069503 166093910 /nfs/dbraw/zinc/09/39/10/166093910.db2.gz CFZHUAZRNMZPGQ-BKUVIOGVSA-N 1 0 194.322 1.802 40 0 ADABRO C1CC[C@@H]2[NH2+][C@@H]3CCCC[C@H]3N[C@H]2C1 32119683 166093967 /nfs/dbraw/zinc/09/39/67/166093967.db2.gz JPOVEXSHVNWPRM-HUVAQWKNSA-N 1 0 194.322 1.802 40 0 ADABRO C1CC[C@H](CC2COC2)[NH2+]C1 257197807 166093978 /nfs/dbraw/zinc/09/39/78/166093978.db2.gz JSRWNTRGGABZES-SECBINFHSA-N 1 0 155.241 1.165 40 0 ADABRO C1CC[N+]2=C(C1)OCCC2 1727902 166094403 /nfs/dbraw/zinc/09/44/03/166094403.db2.gz GUJYWQOCWWCVHE-UHFFFAOYSA-N 1 0 140.206 1.002 40 0 ADABRO C1CC[C@@H]2OCC[NH2+][C@@H]2CC1 21378325 166094595 /nfs/dbraw/zinc/09/45/95/166094595.db2.gz IXEBRCGZYBWGDL-BDAKNGLRSA-N 1 0 155.241 1.308 40 0 ADABRO C1CC[C@@H]2[NH2+]CCO[C@@H]2CC1 21378316 166094772 /nfs/dbraw/zinc/09/47/72/166094772.db2.gz IXEBRCGZYBWGDL-DTWKUNHWSA-N 1 0 155.241 1.308 40 0 ADABRO C1CC[C@@H]2[NH2+][C@@H]3CCCC[C@@H]3N[C@H]2C1 32119681 166094916 /nfs/dbraw/zinc/09/49/16/166094916.db2.gz JPOVEXSHVNWPRM-FIQHERPVSA-N 1 0 194.322 1.802 40 0 ADABRO C1CC[C@@H]2[NH2+]CCO[C@H]2CC1 21378322 166095001 /nfs/dbraw/zinc/09/50/01/166095001.db2.gz IXEBRCGZYBWGDL-IUCAKERBSA-N 1 0 155.241 1.308 40 0 ADABRO C1CC[C@H]2N[C@H]3CCCC[C@H]3[NH2+][C@H]2C1 32119677 166095015 /nfs/dbraw/zinc/09/50/15/166095015.db2.gz JPOVEXSHVNWPRM-IWDIQUIJSA-N 1 0 194.322 1.802 40 0 ADABRO C1CC[C@@H]2[C@@H](C1)[NH2+]CCN2C1CC1 218835027 166095076 /nfs/dbraw/zinc/09/50/76/166095076.db2.gz WEUHBHIWPWCIRX-GHMZBOCLSA-N 1 0 180.295 1.365 40 0 ADABRO C1CC[C@H]2[NH2+]CCO[C@@H]2CC1 21378319 166095107 /nfs/dbraw/zinc/09/51/07/166095107.db2.gz IXEBRCGZYBWGDL-RKDXNWHRSA-N 1 0 155.241 1.308 40 0 ADABRO C1C[NH2+][C@@H]2CCCC[C@@H]2OC1 21376678 166096951 /nfs/dbraw/zinc/09/69/51/166096951.db2.gz KFDXNVWTRKVCDO-BDAKNGLRSA-N 1 0 155.241 1.308 40 0 ADABRO C1C[NH2+][C@H]2CCCC[C@@H]2OC1 21376685 166097104 /nfs/dbraw/zinc/09/71/04/166097104.db2.gz KFDXNVWTRKVCDO-IUCAKERBSA-N 1 0 155.241 1.308 40 0 ADABRO C1C[NH2+][C@H]2CCCC[C@H]2OC1 21376689 166097775 /nfs/dbraw/zinc/09/77/75/166097775.db2.gz KFDXNVWTRKVCDO-DTWKUNHWSA-N 1 0 155.241 1.308 40 0 ADABRO C1C[NH2+][C@@H]2CCCC[C@H]2OC1 21376682 166097952 /nfs/dbraw/zinc/09/79/52/166097952.db2.gz KFDXNVWTRKVCDO-RKDXNWHRSA-N 1 0 155.241 1.308 40 0 ADABRO C1C[NH2+]C[C@H](COC2CCOCC2)C1 43472037 166098085 /nfs/dbraw/zinc/09/80/85/166098085.db2.gz NKUPYXPJTIWAHH-SNVBAGLBSA-N 1 0 199.294 1.182 40 0 ADABRO C1C[NH2+]C[C@H](OCCC2CC2)C1 83934629 166098558 /nfs/dbraw/zinc/09/85/58/166098558.db2.gz UVQCAIKFPPJFEV-SNVBAGLBSA-N 1 0 169.268 1.555 40 0 ADABRO C1C[NH2+]C[C@H](CC2CC2)C1 18855501 166098708 /nfs/dbraw/zinc/09/87/08/166098708.db2.gz RMSOBTMPBVSYHS-VIFPVBQESA-N 1 0 139.242 1.786 40 0 ADABRO C1COC[C@H](C2CC[NH2+]CC2)C1 82582056 166099912 /nfs/dbraw/zinc/09/99/12/166099912.db2.gz XUGSAUXTKBIJFB-SNVBAGLBSA-N 1 0 169.268 1.413 40 0 in-vitro ADABRO C1CO[C@H](C[NH2+]C[C@H]2CCCOC2)C1 38045930 166100507 /nfs/dbraw/zinc/10/05/07/166100507.db2.gz VJHFMJLPBAASNG-MNOVXSKESA-N 1 0 199.294 1.182 40 0 ADABRO C1COC[C@H](C[NH2+]C[C@H]2CCCO2)C1 38045933 166100623 /nfs/dbraw/zinc/10/06/23/166100623.db2.gz VJHFMJLPBAASNG-WDEREUQCSA-N 1 0 199.294 1.182 40 0 ADABRO C1CO[C@H](C[NH2+]CC2CCOCC2)C1 40887151 166100742 /nfs/dbraw/zinc/10/07/42/166100742.db2.gz DKTONOKDXDBKPY-NSHDSACASA-N 1 0 199.294 1.182 40 0 ADABRO C1COC[C@@H](C2CC[NH2+]CC2)C1 82582055 166100860 /nfs/dbraw/zinc/10/08/60/166100860.db2.gz XUGSAUXTKBIJFB-JTQLQIEISA-N 1 0 169.268 1.413 40 0 in-vitro ADABRO C1COC[C@@H](C[NH2+]C2CC2)C1 54768778 166100949 /nfs/dbraw/zinc/10/09/49/166100949.db2.gz WGTNRJUFJJICRD-MRVPVSSYSA-N 1 0 155.241 1.165 40 0 ADABRO C1CO[C@@H](C[NH2+]CC2CCOCC2)C1 40887150 166101025 /nfs/dbraw/zinc/10/10/25/166101025.db2.gz DKTONOKDXDBKPY-LLVKDONJSA-N 1 0 199.294 1.182 40 0 ADABRO C1COC[C@@H](C[NH2+]C[C@H]2CCCO2)C1 38045932 166101437 /nfs/dbraw/zinc/10/14/37/166101437.db2.gz VJHFMJLPBAASNG-GHMZBOCLSA-N 1 0 199.294 1.182 40 0 ADABRO C1COC[C@H](C[NH2+]C[C@@H]2CCCO2)C1 38045931 166101497 /nfs/dbraw/zinc/10/14/97/166101497.db2.gz VJHFMJLPBAASNG-QWRGUYRKSA-N 1 0 199.294 1.182 40 0 ADABRO C1COC[C@H](C[NH2+]C2CC2)C1 54768779 166102010 /nfs/dbraw/zinc/10/20/10/166102010.db2.gz WGTNRJUFJJICRD-QMMMGPOBSA-N 1 0 155.241 1.165 40 0 ADABRO C1C[C@@H]2C[NH2+]C[C@@H]2[C@H](OCC2CC2)C1 96248994 166103160 /nfs/dbraw/zinc/10/31/60/166103160.db2.gz CPNRNIJRHPMENH-GRYCIOLGSA-N 1 0 195.306 1.801 40 0 ADABRO C1CSCC2(C1)CC[NH2+]CC2 62951095 166103573 /nfs/dbraw/zinc/10/35/73/166103573.db2.gz LQCWSLGNNYNHKY-UHFFFAOYSA-N 1 0 171.309 1.883 40 0 ADABRO C1C[C@@H](C[NH+]2CCC3(CC2)CC3)CO1 96051088 166103661 /nfs/dbraw/zinc/10/36/61/166103661.db2.gz QKKOKMLMWZPBSJ-NSHDSACASA-N 1 0 195.306 1.899 40 0 ADABRO C1C[C@@H]2C[NH2+]C[C@@H]2[C@@H](OCC2CC2)C1 96248995 166103871 /nfs/dbraw/zinc/10/38/71/166103871.db2.gz CPNRNIJRHPMENH-WOPDTQHZSA-N 1 0 195.306 1.801 40 0 ADABRO C1C[C@@H](OCCC2CC2)C[NH2+]1 83934619 166104357 /nfs/dbraw/zinc/10/43/57/166104357.db2.gz GFFSYCZXTAOCNW-SECBINFHSA-N 1 0 155.241 1.165 40 0 ADABRO C1C[C@@H]2C[C@H]1[C@H]1C[NH2+]C[C@H]21 4963516 166105282 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/nfs/dbraw/zinc/36/20/76/166362076.db2.gz ATDFACRIJOKTJC-UHFFFAOYSA-N 1 0 171.284 1.801 40 0 ADABRO CC(C)(C)[NH2+]C1CC1 72210171 166363205 /nfs/dbraw/zinc/36/32/05/166363205.db2.gz PDAMXTFQZOIJGZ-UHFFFAOYSA-N 1 0 113.204 1.537 40 0 ADABRO CC(C)(C)[NH2+]Cc1ncc[nH]1 49714444 166364687 /nfs/dbraw/zinc/36/46/87/166364687.db2.gz RBVSHTNHDSIRJW-UHFFFAOYSA-N 1 0 153.229 1.298 40 0 ADABRO CC(C)(C)[NH2+]CCNCC(F)(F)F 22466970 166364715 /nfs/dbraw/zinc/36/47/15/166364715.db2.gz JCEDJYDLKRMOKJ-UHFFFAOYSA-N 1 0 198.232 1.526 40 0 ADABRO CC(C)(C)[NH2+]Cc1cncnc1 54766822 166366787 /nfs/dbraw/zinc/36/67/87/166366787.db2.gz JVRFZQMHGCSKPJ-UHFFFAOYSA-N 1 0 165.240 1.365 40 0 ADABRO CC(C)(C)[NH2+]CCCN1CC1(C)C 31717452 166366959 /nfs/dbraw/zinc/36/69/59/166366959.db2.gz FEPFLWOGBKFSBL-UHFFFAOYSA-N 1 0 184.327 1.859 40 0 ADABRO CC(C)(C)OC(=O)C1(C2C[NH2+]C2)CC1 95836119 166368976 /nfs/dbraw/zinc/36/89/76/166368976.db2.gz PUFRWVLHYINUER-UHFFFAOYSA-N 1 0 197.278 1.328 40 0 ADABRO CC(C)(C)OC(=O)C1(C[NH3+])CC1 95635128 166369157 /nfs/dbraw/zinc/36/91/57/166369157.db2.gz VKMKOHKFVXVSFK-UHFFFAOYSA-N 1 0 171.240 1.067 40 0 in-vitro ADABRO CC(C)(C)OC(=O)N[C@H]1CCC[NH2+]1 22000555 166369929 /nfs/dbraw/zinc/36/99/29/166369929.db2.gz RBZQOKGDPJRRFS-ZETCQYMHSA-N 1 0 186.255 1.221 40 0 ADABRO CC(C)(C)OC(=O)[C@@H]([NH3+])C1CCCC1 35635700 166370523 /nfs/dbraw/zinc/37/05/23/166370523.db2.gz LNGYENBQPBVHBE-VIFPVBQESA-N 1 0 199.294 1.846 40 0 ADABRO CC(C)(C)OC(=O)[C@H]([NH3+])C1CC1 54523985 166370534 /nfs/dbraw/zinc/37/05/34/166370534.db2.gz KCUQSNWLGMSEOQ-SSDOTTSWSA-N 1 0 171.240 1.065 40 0 ADABRO CC(C)(C)OC(=O)N[C@@H]1CCC[NH2+]1 22000550 166371284 /nfs/dbraw/zinc/37/12/84/166371284.db2.gz RBZQOKGDPJRRFS-SSDOTTSWSA-N 1 0 186.255 1.221 40 0 ADABRO CC(C)(C)OC(=O)[C@@H]([NH3+])C1CC1 54523986 166371293 /nfs/dbraw/zinc/37/12/93/166371293.db2.gz KCUQSNWLGMSEOQ-ZETCQYMHSA-N 1 0 171.240 1.065 40 0 ADABRO CC(C)(C)OC[C@@H]1CCC[NH2+]1 43496587 166373380 /nfs/dbraw/zinc/37/33/80/166373380.db2.gz 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166375955 /nfs/dbraw/zinc/37/59/55/166375955.db2.gz LBUVEYCPVIRQJO-BDAKNGLRSA-N 1 0 171.284 1.393 40 0 ADABRO CC(C)(C)[C@@H](O)[C@@H]1CCC[NH2+]1 34278582 166375972 /nfs/dbraw/zinc/37/59/72/166375972.db2.gz KMQGFHHTDNBHKE-YUMQZZPRSA-N 1 0 157.257 1.145 40 0 ADABRO CC(C)(C)[C@@H]1CC(=O)CC[NH2+]1 83262700 166376129 /nfs/dbraw/zinc/37/61/29/166376129.db2.gz VIDDHEKVSHADET-QMMMGPOBSA-N 1 0 155.241 1.354 40 0 ADABRO CC(C)(C)[C@@H](O)[C@H]1CCC[NH2+]C1 72208974 166376188 /nfs/dbraw/zinc/37/61/88/166376188.db2.gz LBUVEYCPVIRQJO-IUCAKERBSA-N 1 0 171.284 1.393 40 0 ADABRO CC(C)(C)[C@@H]([NH3+])c1nnc(C2CC2)[nH]1 41058787 166376481 /nfs/dbraw/zinc/37/64/81/166376481.db2.gz RZXYBLYPSTWRPX-ZETCQYMHSA-N 1 0 194.282 1.728 40 0 ADABRO CC(C)(C)[C@@H]1CC[NH2+]1 84179099 166376949 /nfs/dbraw/zinc/37/69/49/166376949.db2.gz WFUYQBNKQVCFEU-LURJTMIESA-N 1 0 113.204 1.394 40 0 in-vitro ADABRO CC(C)(C)[C@@H](O)C1CC[NH2+]CC1 72208976 166377257 /nfs/dbraw/zinc/37/72/57/166377257.db2.gz ZDVLVTNHVHQWKG-VIFPVBQESA-N 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166379048 /nfs/dbraw/zinc/37/90/48/166379048.db2.gz LBUVEYCPVIRQJO-DTWKUNHWSA-N 1 0 171.284 1.393 40 0 ADABRO CC(C)(C)[C@H](O)C1(C[NH3+])CC1 96527046 166379151 /nfs/dbraw/zinc/37/91/51/166379151.db2.gz QITNKWABOFIGRU-ZETCQYMHSA-N 1 0 157.257 1.132 40 0 ADABRO CC(C)(C)[C@H](O)C1CC[NH2+]CC1 72208975 166379692 /nfs/dbraw/zinc/37/96/92/166379692.db2.gz ZDVLVTNHVHQWKG-SECBINFHSA-N 1 0 171.284 1.393 40 0 ADABRO CC(C)(C)[C@H](O)[C@@H]1CCC[NH2+]C1 72208971 166379814 /nfs/dbraw/zinc/37/98/14/166379814.db2.gz LBUVEYCPVIRQJO-RKDXNWHRSA-N 1 0 171.284 1.393 40 0 ADABRO CC(C)(C)[C@H](O)[C@H]1CCCC[NH2+]1 69844391 166379819 /nfs/dbraw/zinc/37/98/19/166379819.db2.gz GDMNJDYEEAYOCB-RKDXNWHRSA-N 1 0 171.284 1.536 40 0 ADABRO CC(C)(C)c1[nH]c(=O)ccc1C[NH3+] 96510673 166380728 /nfs/dbraw/zinc/38/07/28/166380728.db2.gz KPONPMGTPWQMKR-UHFFFAOYSA-N 1 0 180.251 1.131 40 0 ADABRO CC(C)(C)[C@H]1CC[NH2+]1 84179100 166380763 /nfs/dbraw/zinc/38/07/63/166380763.db2.gz WFUYQBNKQVCFEU-ZCFIWIBFSA-N 1 0 113.204 1.394 40 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CC(C)(CO)[C@@H]([NH3+])c1cccc(F)c1 62720144 166399832 /nfs/dbraw/zinc/39/98/32/166399832.db2.gz DUMYEARJNZWKOT-JTQLQIEISA-N 1 0 197.253 1.844 40 0 ADABRO CC(C)(CO)[C@@H]([NH3+])c1ccccc1F 62720138 166399863 /nfs/dbraw/zinc/39/98/63/166399863.db2.gz YUMCUSOVALUOOC-JTQLQIEISA-N 1 0 197.253 1.844 40 0 ADABRO CC(C)(CO)[C@@H]([NH3+])c1ccc(F)cc1 62720148 166399922 /nfs/dbraw/zinc/39/99/22/166399922.db2.gz XHBAJABSNZQJIX-JTQLQIEISA-N 1 0 197.253 1.844 40 0 ADABRO CC(C)(CO)[C@H]([NH3+])c1ccc(F)cc1 62720146 166399975 /nfs/dbraw/zinc/39/99/75/166399975.db2.gz XHBAJABSNZQJIX-SNVBAGLBSA-N 1 0 197.253 1.844 40 0 ADABRO CC(C)([NH3+])COc1ccccn1 35287231 166402105 /nfs/dbraw/zinc/40/21/05/166402105.db2.gz RCKSPGKLGLHNSA-UHFFFAOYSA-N 1 0 166.224 1.198 40 0 ADABRO CC(C)([NH3+])[C@H](O)c1cccc(F)c1 62710113 166404819 /nfs/dbraw/zinc/40/48/19/166404819.db2.gz MRGPWGRSOXEFJG-SECBINFHSA-N 1 0 183.226 1.596 40 0 ADABRO CC(C)(O)C[C@H]1[C@@H](C[NH3+])C1(C)C 4026008 166408978 /nfs/dbraw/zinc/40/89/78/166408978.db2.gz ZKSNGHXPMOJMNQ-JGVFFNPUSA-N 1 0 171.284 1.378 40 0 biogenic ADABRO CC(C)(O)C[NH2+]C1CCCCC1 1710288 166410101 /nfs/dbraw/zinc/41/01/01/166410101.db2.gz SMQTUNOWAHMDHG-UHFFFAOYSA-N 1 0 171.284 1.680 40 0 ADABRO CC(C)(O)C[NH2+]C(C1CC1)C1CC1 49234957 166410511 /nfs/dbraw/zinc/41/05/11/166410511.db2.gz KTILPYICCBSVTP-UHFFFAOYSA-N 1 0 183.295 1.536 40 0 ADABRO CC(C)(O)C[NH2+]CC1CCCCC1 37692294 166410718 /nfs/dbraw/zinc/41/07/18/166410718.db2.gz XHVHRTDWRFUFLN-UHFFFAOYSA-N 1 0 185.311 1.927 40 0 ADABRO CC(C)C(=O)[C@H]1CCC[NH2+]C1 41167253 166427883 /nfs/dbraw/zinc/42/78/83/166427883.db2.gz GOKKQWKNVSTLTJ-QMMMGPOBSA-N 1 0 155.241 1.211 40 0 ADABRO CC(C)C1=NO[C@@](C)(C[NH3+])C1 35655712 166431997 /nfs/dbraw/zinc/43/19/97/166431997.db2.gz HEOVNTXGEFPAKT-MRVPVSSYSA-N 1 0 156.229 1.136 40 0 ADABRO CC(C)CC(=O)[C@@H]1CCC[NH2+]1 41167260 166432952 /nfs/dbraw/zinc/43/29/52/166432952.db2.gz DHPLXRMBKDWSAR-QMMMGPOBSA-N 1 0 155.241 1.354 40 0 ADABRO CC(C)CC(=O)N[C@H]1CC[C@H]([NH3+])CC1 100809669 166433005 /nfs/dbraw/zinc/43/30/05/166433005.db2.gz VISDGRZPGAYFOM-AOOOYVTPSA-N 1 0 198.310 1.419 40 0 ADABRO CC(C)CCCC(N)=[NH2+] 72221193 166438550 /nfs/dbraw/zinc/43/85/50/166438550.db2.gz VYSHQGUSKZNJJW-UHFFFAOYSA-N 1 0 128.219 1.749 40 0 ADABRO CC(C)CC[NH2+]C1CSC1 76593580 166443766 /nfs/dbraw/zinc/44/37/66/166443766.db2.gz GNXNYNJQXXBLFY-UHFFFAOYSA-N 1 0 159.298 1.738 40 0 ADABRO CC(C)CC[NH2+]C[C@H](C)CO 5962629 166445397 /nfs/dbraw/zinc/44/53/97/166445397.db2.gz PVIHHNNDPCFKSD-VIFPVBQESA-N 1 0 159.273 1.251 40 0 ADABRO CC(C)CCOC1CC2(C[NH2+]C2)C1 96509174 166447974 /nfs/dbraw/zinc/44/79/74/166447974.db2.gz AQGBUYXGQZOBPJ-UHFFFAOYSA-N 1 0 183.295 1.801 40 0 ADABRO CC(C)CCO[C@H]1C[NH2+][C@H](C)C1 217859150 166450976 /nfs/dbraw/zinc/45/09/76/166450976.db2.gz JICMIMXKNNEREU-NXEZZACHSA-N 1 0 171.284 1.800 40 0 ADABRO CC(C)C[NH+](C)C 2563385 166454840 /nfs/dbraw/zinc/45/48/40/166454840.db2.gz GDHRQDYGUDOEIZ-UHFFFAOYSA-N 1 0 101.193 1.204 40 0 ADABRO CC(C)C[NH+](CC(N)=O)CC(C)C 1644050 166459475 /nfs/dbraw/zinc/45/94/75/166459475.db2.gz SNIHLFSHDQBHHC-UHFFFAOYSA-N 1 0 186.299 1.086 40 0 ADABRO CC(C)C[N@@H+]1CCN[C@@H]2CCCC[C@H]21 218827213 166464656 /nfs/dbraw/zinc/46/46/56/166464656.db2.gz NDCZKITURDMACT-VXGBXAGGSA-N 1 0 196.338 1.859 40 0 ADABRO CC(C)CNC(=[NH2+])c1cccnc1 62994978 166465925 /nfs/dbraw/zinc/46/59/25/166465925.db2.gz DJSWYUMBWPUERA-UHFFFAOYSA-N 1 0 177.251 1.653 40 0 ADABRO CC(C)C[NH2+]Cc1cccn1C 6883666 166471823 /nfs/dbraw/zinc/47/18/23/166471823.db2.gz MUNZGRDJNLVZIH-UHFFFAOYSA-N 1 0 166.268 1.771 40 0 ADABRO CC(C)C[NH2+]CCc1ccccn1 1675447 166472170 /nfs/dbraw/zinc/47/21/70/166472170.db2.gz LIYDXVXRMIKYIU-UHFFFAOYSA-N 1 0 178.279 1.870 40 0 in-vitro ADABRO CC(C)CO[C@H]1C[NH2+][C@H](C)C1 217857035 166478313 /nfs/dbraw/zinc/47/83/13/166478313.db2.gz XBUXWVNNNTYIEW-RKDXNWHRSA-N 1 0 157.257 1.409 40 0 ADABRO CC(C)C[C@@H]1C[C@H](O)[C@@H](C)[NH2+]1 217871164 166489485 /nfs/dbraw/zinc/48/94/85/166489485.db2.gz 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166502910 /nfs/dbraw/zinc/50/29/10/166502910.db2.gz GHZGDSUZYMCLOS-NSHDSACASA-N 1 0 193.294 1.964 40 0 ADABRO CC(C)Cn1cc([C@H]2CCC[NH2+]2)cn1 225775254 166504206 /nfs/dbraw/zinc/50/42/06/166504206.db2.gz GHZGDSUZYMCLOS-LLVKDONJSA-N 1 0 193.294 1.964 40 0 ADABRO CC(C)Cn1ncc2c1C[NH2+]CC2 96515726 166505749 /nfs/dbraw/zinc/50/57/49/166505749.db2.gz YBQRKRUCYRJGCW-UHFFFAOYSA-N 1 0 179.267 1.185 40 0 ADABRO CC(C)Cn1nccc1[C@@H]1CCC[NH2+]1 12397604 166506191 /nfs/dbraw/zinc/50/61/91/166506191.db2.gz GPDPGIKXSXDVCW-JTQLQIEISA-N 1 0 193.294 1.964 40 0 ADABRO CC(C)N(C)C[C@@H]1CCC[NH2+]1 20073209 166509493 /nfs/dbraw/zinc/50/94/93/166509493.db2.gz ZPOJIJJLWXPQCN-VIFPVBQESA-N 1 0 156.273 1.079 40 0 ADABRO CC(C)N(C)[C@H]1CCC[NH2+]C1 87876314 166510030 /nfs/dbraw/zinc/51/00/30/166510030.db2.gz HDYQVQNYWTZKNE-VIFPVBQESA-N 1 0 156.273 1.079 40 0 ADABRO CC(C)N(C)C[C@H]1CCC[NH2+]1 20073212 166511555 /nfs/dbraw/zinc/51/15/55/166511555.db2.gz ZPOJIJJLWXPQCN-SECBINFHSA-N 1 0 156.273 1.079 40 0 ADABRO CC(C)N(C)[C@@H]1CCC[NH2+]C1 87876313 166511626 /nfs/dbraw/zinc/51/16/26/166511626.db2.gz HDYQVQNYWTZKNE-SECBINFHSA-N 1 0 156.273 1.079 40 0 ADABRO CC(C)NC(=O)[C@@H]1CC=CC[NH2+][C@H]1C 19462309 166531758 /nfs/dbraw/zinc/53/17/58/166531758.db2.gz ROVCRMFNJYIUJP-VHSXEESVSA-N 1 0 196.294 1.065 40 0 ADABRO CC(C)NC(=O)[C@H]1CC=CC[NH2+][C@H]1C 19462311 166534104 /nfs/dbraw/zinc/53/41/04/166534104.db2.gz ROVCRMFNJYIUJP-UWVGGRQHSA-N 1 0 196.294 1.065 40 0 ADABRO CC(C)[NH2+]CCc1ccc(O)cc1 1604303 166541569 /nfs/dbraw/zinc/54/15/69/166541569.db2.gz LUVHMKBYLSDWQF-UHFFFAOYSA-N 1 0 179.263 1.933 40 0 ADABRO CC(C)[NH2+]Cc1cccc(O)c1 19880947 166542128 /nfs/dbraw/zinc/54/21/28/166542128.db2.gz LMRDSYOGDQTGMO-UHFFFAOYSA-N 1 0 165.236 1.890 40 0 ADABRO CC(C)[NH2+]C[C@H]1CCCOC1 38044181 166542672 /nfs/dbraw/zinc/54/26/72/166542672.db2.gz DILMGMCYKNTYIC-SECBINFHSA-N 1 0 157.257 1.411 40 0 ADABRO CC(C)[NH2+][C@@H](C)c1cnccn1 70024375 166546069 /nfs/dbraw/zinc/54/60/69/166546069.db2.gz SNCLJOGCWSMVHG-QMMMGPOBSA-N 1 0 165.240 1.536 40 0 ADABRO CC(C)[NH2+][C@@H](C)Cc1ccc(O)cn1 4659 166546375 /nfs/dbraw/zinc/54/63/75/166546375.db2.gz WQRPBKUCJBWQRT-VIFPVBQESA-N 1 0 194.278 1.716 40 0 in-man ADABRO CC(C)[NH2+][C@@H]1c2ccccc2C[C@H]1O 1621092 166548852 /nfs/dbraw/zinc/54/88/52/166548852.db2.gz QPAYKLQAWLDKOO-VXGBXAGGSA-N 1 0 191.274 1.643 40 0 ADABRO CC(C)[NH2+][C@@H]1C[C@@H]1C1CC1 23842124 166549009 /nfs/dbraw/zinc/54/90/09/166549009.db2.gz WEQWIBQMDALANM-RKDXNWHRSA-N 1 0 139.242 1.783 40 0 ADABRO CC(C)[NH2+][C@H]1c2ccccc2C[C@@H]1O 1621093 166549959 /nfs/dbraw/zinc/54/99/59/166549959.db2.gz QPAYKLQAWLDKOO-RYUDHWBXSA-N 1 0 191.274 1.643 40 0 ADABRO CC(C)[NH2+][C@H]1C[C@@H]1C1CC1 23842127 166550025 /nfs/dbraw/zinc/55/00/25/166550025.db2.gz WEQWIBQMDALANM-BDAKNGLRSA-N 1 0 139.242 1.783 40 0 ADABRO CC(C)Nc1ccc([C@H](C)[NH3+])cn1 72225070 166550765 /nfs/dbraw/zinc/55/07/65/166550765.db2.gz WASAGHPDHXPVKH-QMMMGPOBSA-N 1 0 179.267 1.922 40 0 ADABRO CC(C)OC(=O)c1cc[n+](C)cc1 337779 166554848 /nfs/dbraw/zinc/55/48/48/166554848.db2.gz NIKGEGXACPAXAN-UHFFFAOYSA-N 1 0 180.227 1.076 40 0 ADABRO CC(C)OC1C[C@@H]2CC[C@H](C1)[NH2+]2 238186855 166558088 /nfs/dbraw/zinc/55/80/88/166558088.db2.gz AZBLMAPNEDQNLD-ULKQDVFKSA-N 1 0 169.268 1.694 40 0 ADABRO CC(C)OC[C@@H]1CCC[NH2+]1 20266662 166559201 /nfs/dbraw/zinc/55/92/01/166559201.db2.gz XSIXKZCGXXPTET-QMMMGPOBSA-N 1 0 143.230 1.163 40 0 ADABRO CC(C)Oc1ccccc1[C@@H](O)C[NH3+] 21948817 166562853 /nfs/dbraw/zinc/56/28/53/166562853.db2.gz YFQNFTKUDGNRPW-JTQLQIEISA-N 1 0 195.262 1.466 40 0 ADABRO CC(C)S[C@@H]1CC[NH2+]C1 51784143 166566961 /nfs/dbraw/zinc/56/69/61/166566961.db2.gz UISNSSNXVJRRKV-SSDOTTSWSA-N 1 0 145.271 1.490 40 0 ADABRO CC(C)[C@@H](C)[NH2+]C1CCN(C)CC1 20306196 166573395 /nfs/dbraw/zinc/57/33/95/166573395.db2.gz BYUZEVHHLSRTGH-SNVBAGLBSA-N 1 0 184.327 1.715 40 0 ADABRO CC(C)[C@@H]([NH3+])[C@H](O)C(C)(C)C 72208947 166577297 /nfs/dbraw/zinc/57/72/97/166577297.db2.gz IYVXJSUPZMCVGI-SFYZADRCSA-N 1 0 159.273 1.377 40 0 ADABRO CC(C)[C@@H]1C[C@@H](OCCF)C[NH2+]1 217868796 166590106 /nfs/dbraw/zinc/59/01/06/166590106.db2.gz QOLRBQSGBKJYCL-BDAKNGLRSA-N 1 0 175.247 1.359 40 0 ADABRO CC(C)[C@@H]1[NH2+]CCc2[nH]ccc21 83962960 166592667 /nfs/dbraw/zinc/59/26/67/166592667.db2.gz QKEWTRVRZVOWBX-JTQLQIEISA-N 1 0 164.252 1.858 40 0 ADABRO CC(C)[C@H](C)[NH2+][C@H]1CCCC[C@H]1O 238851033 166602777 /nfs/dbraw/zinc/60/27/77/166602777.db2.gz DTZHWCAYRYVNBN-GARJFASQSA-N 1 0 185.311 1.924 40 0 ADABRO CC(C)[C@H](C)[NH2+]Cc1cncnc1 54767213 166603841 /nfs/dbraw/zinc/60/38/41/166603841.db2.gz ATGTWIUKNDZXMC-VIFPVBQESA-N 1 0 179.267 1.611 40 0 ADABRO CC(C)[C@H]([NH3+])[C@H](O)C(C)(C)C 72208946 166607929 /nfs/dbraw/zinc/60/79/29/166607929.db2.gz IYVXJSUPZMCVGI-YUMQZZPRSA-N 1 0 159.273 1.377 40 0 ADABRO CC(C)[C@H]([NH3+])[C@H]1CCOC1 82409368 166609138 /nfs/dbraw/zinc/60/91/38/166609138.db2.gz OBYWYRYQLAWLTH-YUMQZZPRSA-N 1 0 143.230 1.006 40 0 ADABRO CC(C)[C@H]([NH3+])[C@@H]1CCCOC1 74342267 166609156 /nfs/dbraw/zinc/60/91/56/166609156.db2.gz GDGFEKKOICRYFF-BDAKNGLRSA-N 1 0 157.257 1.396 40 0 ADABRO CC(C)[C@H]([NH3+])[C@@H]1CCOC1 82409366 166609647 /nfs/dbraw/zinc/60/96/47/166609647.db2.gz OBYWYRYQLAWLTH-SFYZADRCSA-N 1 0 143.230 1.006 40 0 ADABRO CC(C)[C@H](O)C[NH2+]Cc1ccccc1 26897963 166612838 /nfs/dbraw/zinc/61/28/38/166612838.db2.gz HHRUMFIACFYYDP-GFCCVEGCSA-N 1 0 193.290 1.793 40 0 ADABRO CC(C)[C@H]1[NH2+]C(C)(C)CO1 1631281 166618769 /nfs/dbraw/zinc/61/87/69/166618769.db2.gz AJUVIDCYJNFQEF-ZETCQYMHSA-N 1 0 143.230 1.367 40 0 ADABRO CC(C)[C@H]1[NH2+]CCc2[nH]ccc21 83962959 166620203 /nfs/dbraw/zinc/62/02/03/166620203.db2.gz QKEWTRVRZVOWBX-SNVBAGLBSA-N 1 0 164.252 1.858 40 0 ADABRO CC(C)[C@]1(O)CCC[C@H]([NH3+])C1 87652316 166623191 /nfs/dbraw/zinc/62/31/91/166623191.db2.gz SBHVHOVXEAKQLB-IUCAKERBSA-N 1 0 157.257 1.275 40 0 ADABRO CC(C)c1cc(CC[NH3+])n(C)n1 72209715 166625840 /nfs/dbraw/zinc/62/58/40/166625840.db2.gz XOGBOWKCPKGZFZ-UHFFFAOYSA-N 1 0 167.256 1.045 40 0 ADABRO CC(C)c1nccn1C1CC[NH2+]CC1 43501218 166644826 /nfs/dbraw/zinc/64/48/26/166644826.db2.gz NLSWJDDZGOWSCJ-UHFFFAOYSA-N 1 0 193.294 1.931 40 0 ADABRO CC(C)n1ccc(C2([NH3+])CC2)n1 96509223 166650010 /nfs/dbraw/zinc/65/00/10/166650010.db2.gz USPWPYGTOHUPEP-UHFFFAOYSA-N 1 0 165.240 1.412 40 0 ADABRO CC(C)n1cc([C@@H](C)OCC[NH3+])cn1 72219925 166650014 /nfs/dbraw/zinc/65/00/14/166650014.db2.gz QDHJJCMQEMZKJZ-SECBINFHSA-N 1 0 197.282 1.500 40 0 ADABRO CC(C)n1ccc(C[NH3+])c1 223691749 166650192 /nfs/dbraw/zinc/65/01/92/166650192.db2.gz UGQDVGZBYDXOAJ-UHFFFAOYSA-N 1 0 138.214 1.528 40 0 ADABRO CC(C)n1cc([C@@H]2CCC[NH2+]2)cn1 107168012 166651264 /nfs/dbraw/zinc/65/12/64/166651264.db2.gz MUYFZWWLQICGQB-JTQLQIEISA-N 1 0 179.267 1.889 40 0 ADABRO CC(C)n1ncc2c1CC[C@H]([NH3+])C2 75945157 166653017 /nfs/dbraw/zinc/65/30/17/166653017.db2.gz SRPCUYRKPNQBSA-VIFPVBQESA-N 1 0 179.267 1.280 40 0 ADABRO CC(C)n1ncc2c1CC[C@@H]([NH3+])C2 75945156 166653989 /nfs/dbraw/zinc/65/39/89/166653989.db2.gz SRPCUYRKPNQBSA-SECBINFHSA-N 1 0 179.267 1.280 40 0 ADABRO CC(Cl)(Cl)CCC[NH3+] 104507629 166654724 /nfs/dbraw/zinc/65/47/24/166654724.db2.gz RRYZUGBGSULCFO-UHFFFAOYSA-N 1 0 156.056 1.919 40 0 ADABRO CC1(C)CCC(N)=[NH+]C1 95923667 166671975 /nfs/dbraw/zinc/67/19/75/166671975.db2.gz WQNJPXDMAICKFA-UHFFFAOYSA-N 1 0 126.203 1.164 40 0 in-vitro ADABRO CC1(C)CCC[C@](C)(C[NH3+])O1 225753045 166675962 /nfs/dbraw/zinc/67/59/62/166675962.db2.gz WFYVZBCCPPCIRX-SECBINFHSA-N 1 0 157.257 1.683 40 0 ADABRO CC1(C)C[NH2+][C@@H]2CCC[C@@H]21 76573961 166683461 /nfs/dbraw/zinc/68/34/61/166683461.db2.gz ICBSEXUBJDEKQA-JGVFFNPUSA-N 1 0 139.242 1.785 40 0 ADABRO CC1(C)C[C@@H]([NH3+])[C@@H]2CCC(=O)N[C@@H]2C1 217727609 166685308 /nfs/dbraw/zinc/68/53/08/166685308.db2.gz IYVSRRWXCPAQDZ-DJLDLDEBSA-N 1 0 196.294 1.029 40 0 ADABRO CC1(C)C[C@](O)(C[NH3+])c2ccccc21 41205525 166691775 /nfs/dbraw/zinc/69/17/75/166691775.db2.gz BXFGMWONKYTQDY-LBPRGKRZSA-N 1 0 191.274 1.514 40 0 ADABRO CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2[NH3+] 17142924 166700540 /nfs/dbraw/zinc/70/05/40/166700540.db2.gz MDENRACGWNSYCU-ODXREFDESA-N 1 0 169.268 1.131 40 0 ADABRO CC1(C)[C@H]2CC[C@]1(C)[C@@H](O)[C@@H]2[NH3+] 17142925 166702568 /nfs/dbraw/zinc/70/25/68/166702568.db2.gz MDENRACGWNSYCU-PYHGXSLLSA-N 1 0 169.268 1.131 40 0 ADABRO CC1(C)[C@]2(C)CC[C@@]1([NH3+])C2 85398813 166702967 /nfs/dbraw/zinc/70/29/67/166702967.db2.gz JTIYQYYPTLXPEV-RKDXNWHRSA-N 1 0 139.242 1.914 40 0 ADABRO CC1(C)[C@]2(C)CC[C@@]1([NH3+])CC2=O 11804123 166703343 /nfs/dbraw/zinc/70/33/43/166703343.db2.gz JFQVRPIAJBOFDI-NXEZZACHSA-N 1 0 167.252 1.483 40 0 ADABRO CC1(C)c2ccccc2N[C@H]1C[NH3+] 218696352 166704121 /nfs/dbraw/zinc/70/41/21/166704121.db2.gz HZZYEHORZXJXTA-JTQLQIEISA-N 1 0 176.263 1.717 40 0 ADABRO CC1(F)CCC([NH3+])CC1 88613757 166706235 /nfs/dbraw/zinc/70/62/35/166706235.db2.gz GNPUYHNMNBNNQY-UHFFFAOYSA-N 1 0 131.194 1.616 40 0 ADABRO CC1([NH+]2CCNCC2)CCCCC1 45046016 166709384 /nfs/dbraw/zinc/70/93/84/166709384.db2.gz XJVIEYTVQNSFAN-UHFFFAOYSA-N 1 0 182.311 1.614 40 0 ADABRO CC1CC(C[NH3+])([C@H](O)C(C)C)C1 85396590 166741690 /nfs/dbraw/zinc/74/16/90/166741690.db2.gz HJCBOUMVWBTJSJ-HWOCKDDLSA-N 1 0 171.284 1.378 40 0 ADABRO CC1CC(C[NH3+])([C@@H](O)c2ccco2)C1 85396397 166741770 /nfs/dbraw/zinc/74/17/70/166741770.db2.gz KNTSPOAUFWALMY-JZQLECPJSA-N 1 0 195.262 1.688 40 0 ADABRO CC1CC(C[NH2+]C[C@H]2CCCO2)C1 85393835 166742479 /nfs/dbraw/zinc/74/24/79/166742479.db2.gz GYBYAQUOYQULCS-VQXHTEKXSA-N 1 0 183.295 1.801 40 0 ADABRO CC1CCN(C(=O)C(C)(C)C[NH3+])CC1 44751194 166748324 /nfs/dbraw/zinc/74/83/24/166748324.db2.gz NYSXEAMZHWSJOI-UHFFFAOYSA-N 1 0 198.310 1.230 40 0 ADABRO CC1CC[NH+](C[C@@H]2C[C@H]2CO)CC1 96509455 166748436 /nfs/dbraw/zinc/74/84/36/166748436.db2.gz GLISADCQUWLWHJ-QWRGUYRKSA-N 1 0 183.295 1.347 40 0 ADABRO CC1CCC2(CC1)C[C@H]2[NH3+] 52126421 166748825 /nfs/dbraw/zinc/74/88/25/166748825.db2.gz QUHFOWFZJWPRSM-QJAFJHJLSA-N 1 0 139.242 1.914 40 0 ADABRO CC1CC[NH+](C[C@H]2C[C@H]2CO)CC1 96509456 166749601 /nfs/dbraw/zinc/74/96/01/166749601.db2.gz GLISADCQUWLWHJ-MNOVXSKESA-N 1 0 183.295 1.347 40 0 ADABRO CC1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 37489660 166751231 /nfs/dbraw/zinc/75/12/31/166751231.db2.gz MIEGJNXRYNGPSN-GHMZBOCLSA-N 1 0 183.295 1.632 40 0 ADABRO CC=C=C(C)C[NH3+] 1568908 166753517 /nfs/dbraw/zinc/75/35/17/166753517.db2.gz GNLRJJHDXNDRML-UHFFFAOYSA-N 1 0 97.161 1.066 40 0 ADABRO CCC(CC)[NH2+]C[C@H](C)C(=O)OC 35133584 166794271 /nfs/dbraw/zinc/79/42/71/166794271.db2.gz VKWPSIDWYQTVCP-QMMMGPOBSA-N 1 0 187.283 1.574 40 0 ADABRO CCC(CC)[NH2+]Cc1cncnc1 54766843 166795096 /nfs/dbraw/zinc/79/50/96/166795096.db2.gz LXFBHTFHIQBSPQ-UHFFFAOYSA-N 1 0 179.267 1.755 40 0 ADABRO CCC(CC)[NH2+]CCCCCO 1687482 166796067 /nfs/dbraw/zinc/79/60/67/166796067.db2.gz PMRNSMFYUAMCPI-UHFFFAOYSA-N 1 0 173.300 1.927 40 0 ADABRO CCC(CC)[N@@H+]1CCNC[C@H]1C 71978831 166796361 /nfs/dbraw/zinc/79/63/61/166796361.db2.gz HJJOGQPBUGFMDC-SECBINFHSA-N 1 0 170.300 1.469 40 0 ADABRO CCC(CC)[NH2+][C@H](CC)CO 5498153 166797673 /nfs/dbraw/zinc/79/76/73/166797673.db2.gz SBJZNZLVWDKVLJ-SECBINFHSA-N 1 0 159.273 1.536 40 0 ADABRO CCC(CC)O[C@H]1CC[NH2+]C1 87158015 166798086 /nfs/dbraw/zinc/79/80/86/166798086.db2.gz VRCFFQQRMBBNTN-VIFPVBQESA-N 1 0 157.257 1.554 40 0 ADABRO CCC(CC)[NH2+][C@@H]1CCN(C)C1 42544207 166798267 /nfs/dbraw/zinc/79/82/67/166798267.db2.gz UHXOTAHKOUDJKE-SNVBAGLBSA-N 1 0 170.300 1.469 40 0 ADABRO CCC(CC)[C@H](CO)[NH2+]C 41049954 166800097 /nfs/dbraw/zinc/80/00/97/166800097.db2.gz AHDDRWZTUYMASQ-QMMMGPOBSA-N 1 0 145.246 1.003 40 0 ADABRO CCC1([NH3+])CCC(O)CC1 104587547 166808201 /nfs/dbraw/zinc/80/82/01/166808201.db2.gz SEYCWWZIILGGHM-UHFFFAOYSA-N 1 0 143.230 1.029 40 0 ADABRO CCC1([C@H](C)[NH3+])CC1 82411777 166808355 /nfs/dbraw/zinc/80/83/55/166808355.db2.gz FQZQZCSTQINNAE-LURJTMIESA-N 1 0 113.204 1.524 40 0 ADABRO CCC1CCC(C[NH3+])(OC)CC1 50482361 166812264 /nfs/dbraw/zinc/81/22/64/166812264.db2.gz PPZNMRIUBBRFRD-UHFFFAOYSA-N 1 0 171.284 1.931 40 0 ADABRO CCC1CCC([NH2+][C@H](C)CO)CC1 35603676 166812298 /nfs/dbraw/zinc/81/22/98/166812298.db2.gz HGKUWSOPMHKIKQ-KPPDAEKUSA-N 1 0 185.311 1.926 40 0 ADABRO CCCC(=O)[C@@H]1CCC[NH2+]C1 41167256 166831978 /nfs/dbraw/zinc/83/19/78/166831978.db2.gz CAPLMHXCNFXCCR-MRVPVSSYSA-N 1 0 155.241 1.355 40 0 ADABRO CCCC(=O)[C@@H]1CCC[NH2+]1 41166954 166832347 /nfs/dbraw/zinc/83/23/47/166832347.db2.gz HSKTZQYYGYXKCE-ZETCQYMHSA-N 1 0 141.214 1.108 40 0 ADABRO CCCC(=O)[C@H]1CCC[NH2+]C1 41167258 166833086 /nfs/dbraw/zinc/83/30/86/166833086.db2.gz CAPLMHXCNFXCCR-QMMMGPOBSA-N 1 0 155.241 1.355 40 0 ADABRO CCCC(CCC)[NH2+]CCO 1716706 166835374 /nfs/dbraw/zinc/83/53/74/166835374.db2.gz QNOFBLVTBCYVNZ-UHFFFAOYSA-N 1 0 159.273 1.537 40 0 ADABRO CCCC(CCC)[NH2+]C[C@H](C)O 5523461 166836142 /nfs/dbraw/zinc/83/61/42/166836142.db2.gz GRCUVLBOWGRBIW-VIFPVBQESA-N 1 0 173.300 1.926 40 0 ADABRO CCCC1(C(=O)C[NH3+])CC1 96509259 166837391 /nfs/dbraw/zinc/83/73/91/166837391.db2.gz CTYFKCCQPVHGQY-UHFFFAOYSA-N 1 0 141.214 1.095 40 0 ADABRO CCCC1CCC([NH2+]CCO)CC1 20305919 166840955 /nfs/dbraw/zinc/84/09/55/166840955.db2.gz MACBPINKRQABRB-UHFFFAOYSA-N 1 0 185.311 1.927 40 0 ADABRO CCCCC(=O)C1CC[NH2+]CC1 41168269 166841916 /nfs/dbraw/zinc/84/19/16/166841916.db2.gz LFHCPQZAHMWEQN-UHFFFAOYSA-N 1 0 169.268 1.745 40 0 ADABRO CCCCC(=O)[C@@H]1CCCC[NH2+]1 137278232 166845751 /nfs/dbraw/zinc/84/57/51/166845751.db2.gz OAHAUFYGYXFWQR-VIFPVBQESA-N 1 0 169.268 1.888 40 0 ADABRO CCCCCC[C@@H]([NH3+])[C@@H](C)O 1561205 166853920 /nfs/dbraw/zinc/85/39/20/166853920.db2.gz SKURPTBUALFOED-RKDXNWHRSA-N 1 0 159.273 1.665 40 0 in-vitro ADABRO CCCCCC[C@H]([NH3+])[C@H](C)O 1561206 166856313 /nfs/dbraw/zinc/85/63/13/166856313.db2.gz SKURPTBUALFOED-IUCAKERBSA-N 1 0 159.273 1.665 40 0 in-vitro ADABRO CCCCCC[C@H]([NH3+])[C@@H](C)O 1561204 166857121 /nfs/dbraw/zinc/85/71/21/166857121.db2.gz SKURPTBUALFOED-BDAKNGLRSA-N 1 0 159.273 1.665 40 0 in-vitro ADABRO CCCCCC[C@@H](O)C[NH3+] 1594771 166857300 /nfs/dbraw/zinc/85/73/00/166857300.db2.gz MPGVRLGIUWFEPA-MRVPVSSYSA-N 1 0 145.246 1.276 40 0 ADABRO CCCCC[N@@H+]1CCNC[C@H]1C 39113770 166861711 /nfs/dbraw/zinc/86/17/11/166861711.db2.gz DIDIZEYCFFEWMB-SNVBAGLBSA-N 1 0 170.300 1.470 40 0 ADABRO CCCCC[NH2+]CCC(=O)OCC 36667690 166865326 /nfs/dbraw/zinc/86/53/26/166865326.db2.gz YQEMKWHTUQTZKV-UHFFFAOYSA-N 1 0 187.283 1.719 40 0 ADABRO CCCCC[NH2+]C[C@@H](C)C(=O)OC 35133477 166865711 /nfs/dbraw/zinc/86/57/11/166865711.db2.gz HFLUVDACFZQZDW-SECBINFHSA-N 1 0 187.283 1.575 40 0 ADABRO CCCCC[NH2+]Cc1cncnc1 54766860 166866830 /nfs/dbraw/zinc/86/68/30/166866830.db2.gz OWYZCDPQBQWYNB-UHFFFAOYSA-N 1 0 179.267 1.756 40 0 ADABRO CCCCC[NH2+]C[C@H](C)C(=O)OC 35133478 166867127 /nfs/dbraw/zinc/86/71/27/166867127.db2.gz HFLUVDACFZQZDW-VIFPVBQESA-N 1 0 187.283 1.575 40 0 ADABRO CCCCC[C@H](C)[NH2+]CCO 5551170 166872744 /nfs/dbraw/zinc/87/27/44/166872744.db2.gz ZUHVXOIVMQJHID-VIFPVBQESA-N 1 0 159.273 1.537 40 0 ADABRO CCCCC[C@]1(C)[NH2+]CCO1 5084706 166875627 /nfs/dbraw/zinc/87/56/27/166875627.db2.gz GBQREAWLWLLZMR-SECBINFHSA-N 1 0 157.257 1.903 40 0 ADABRO CCCC[NH+]1CCC(O)CC1 2524907 166887733 /nfs/dbraw/zinc/88/77/33/166887733.db2.gz RLKMOPWWGZKHOP-UHFFFAOYSA-N 1 0 157.257 1.243 40 0 ADABRO CCCC[N@@H+]1C[C@H](O)C[C@@H]1C 217871502 166893436 /nfs/dbraw/zinc/89/34/36/166893436.db2.gz RDDYZKAETUJUDT-DTWKUNHWSA-N 1 0 157.257 1.242 40 0 ADABRO CCCCNC(=[NH2+])NCCCC 26497990 166893587 /nfs/dbraw/zinc/89/35/87/166893587.db2.gz HXEJAEDEMWCUTP-UHFFFAOYSA-N 1 0 171.288 1.701 40 0 ADABRO CCCC[NH2+]C(C)(C)CO 1669841 166896126 /nfs/dbraw/zinc/89/61/26/166896126.db2.gz WQJFPEOKWYSPHB-UHFFFAOYSA-N 1 0 145.246 1.147 40 0 ADABRO CCCC[NH2+]C[C@H]1CCCO1 1632739 166897852 /nfs/dbraw/zinc/89/78/52/166897852.db2.gz YKUOFUJTZXBNMD-SECBINFHSA-N 1 0 157.257 1.555 40 0 ADABRO CCCC[NH2+]C[C@@H]1CCOC1 19907119 166898359 /nfs/dbraw/zinc/89/83/59/166898359.db2.gz IKJUVXUPDFRHRN-VIFPVBQESA-N 1 0 157.257 1.413 40 0 ADABRO CCCC[NH2+]C[C@H]1CCOC1 19907120 166898441 /nfs/dbraw/zinc/89/84/41/166898441.db2.gz IKJUVXUPDFRHRN-SECBINFHSA-N 1 0 157.257 1.413 40 0 ADABRO CCCC[NH2+]CCC(=O)OCC 2573008 166899273 /nfs/dbraw/zinc/89/92/73/166899273.db2.gz HTFPNDKVPVWBDL-UHFFFAOYSA-N 1 0 173.256 1.329 40 0 ADABRO CCCC[NH2+][C@H](C)CC(=O)OC 35747942 166899857 /nfs/dbraw/zinc/89/98/57/166899857.db2.gz SIKJYUFAUWNVAR-MRVPVSSYSA-N 1 0 173.256 1.328 40 0 ADABRO CCCC[NH2+][C@@H](C)c1cnn(C)c1 44494459 166899940 /nfs/dbraw/zinc/89/99/40/166899940.db2.gz PXWQCJHABCSPOK-VIFPVBQESA-N 1 0 181.283 1.871 40 0 ADABRO CCCC[NH2+]Cc1ccn(CCF)n1 256052178 166900438 /nfs/dbraw/zinc/90/04/38/166900438.db2.gz MFENMYVLBBKHOA-UHFFFAOYSA-N 1 0 199.273 1.742 40 0 ADABRO CCCC[NH2+][C@@H](C)CC(=O)OC 35747940 166901578 /nfs/dbraw/zinc/90/15/78/166901578.db2.gz SIKJYUFAUWNVAR-QMMMGPOBSA-N 1 0 173.256 1.328 40 0 ADABRO CCCC[NH2+]Cc1cnn(CCF)c1 256049863 166901841 /nfs/dbraw/zinc/90/18/41/166901841.db2.gz BTYBXSBJJCQQPA-UHFFFAOYSA-N 1 0 199.273 1.742 40 0 ADABRO CCCCOC1CC2(C[NH2+]C2)C1 96509204 166905726 /nfs/dbraw/zinc/90/57/26/166905726.db2.gz FVEKIGDOZJYKSI-UHFFFAOYSA-N 1 0 169.268 1.555 40 0 ADABRO CCCCOCC1(C[NH3+])CC1 85390258 166905953 /nfs/dbraw/zinc/90/59/53/166905953.db2.gz XTPCRBROBDUVTO-UHFFFAOYSA-N 1 0 157.257 1.542 40 0 ADABRO CCCCO[C@@H]1C[NH2+][C@@H](C)C1 217852865 166906723 /nfs/dbraw/zinc/90/67/23/166906723.db2.gz PVBCBGURBKQPJK-IUCAKERBSA-N 1 0 157.257 1.554 40 0 ADABRO CCCCO[C@@H]1C[NH2+][C@H](C)C1 217853012 166907683 /nfs/dbraw/zinc/90/76/83/166907683.db2.gz PVBCBGURBKQPJK-BDAKNGLRSA-N 1 0 157.257 1.554 40 0 ADABRO CCCCO[C@H]1C[NH2+][C@H](CC)C1 217853462 166908852 /nfs/dbraw/zinc/90/88/52/166908852.db2.gz OYZPEMRXIPAWDG-NXEZZACHSA-N 1 0 171.284 1.944 40 0 ADABRO CCCC[C@@H]1C[NH2+]CCC1=O 125872042 166918901 /nfs/dbraw/zinc/91/89/01/166918901.db2.gz RIWKSZTVWUZLPQ-MRVPVSSYSA-N 1 0 155.241 1.355 40 0 ADABRO CCCC[C@@H]1C[C@@H](OC)C[NH2+]1 217848692 166920533 /nfs/dbraw/zinc/92/05/33/166920533.db2.gz BBEGDQUMGSRNDB-RKDXNWHRSA-N 1 0 157.257 1.554 40 0 ADABRO CCCC[C@H](O)C1(C[NH3+])CC1 96527050 166926087 /nfs/dbraw/zinc/92/60/87/166926087.db2.gz HYSGBZBQIQSVLM-QMMMGPOBSA-N 1 0 157.257 1.276 40 0 ADABRO CCCC[C@H]1C[C@@H](OCC)C[NH2+]1 217850385 166928317 /nfs/dbraw/zinc/92/83/17/166928317.db2.gz BHDKDNXOGLPYLI-VHSXEESVSA-N 1 0 171.284 1.944 40 0 ADABRO CCCC[C@H]1C[C@H](OC)C[NH2+]1 217848598 166929174 /nfs/dbraw/zinc/92/91/74/166929174.db2.gz BBEGDQUMGSRNDB-IUCAKERBSA-N 1 0 157.257 1.554 40 0 ADABRO CCCC[n+]1ccn(CC)c1 38482188 166935592 /nfs/dbraw/zinc/93/55/92/166935592.db2.gz JYARJXBHOOZQQD-UHFFFAOYSA-N 1 0 153.249 1.596 40 0 ADABRO CCCN(CC[NH2+]C)Cc1ccco1 96523944 166953303 /nfs/dbraw/zinc/95/33/03/166953303.db2.gz ZQQPRWFLEXKNIA-UHFFFAOYSA-N 1 0 196.294 1.711 40 0 ADABRO CCC[NH+](CCC)CCC(=O)OC 20303537 166953326 /nfs/dbraw/zinc/95/33/26/166953326.db2.gz PPJJRLWJYWTKGY-UHFFFAOYSA-N 1 0 187.283 1.672 40 0 ADABRO CCC[N@@H+]1CCCC[C@@H]1CCO 50104924 166963115 /nfs/dbraw/zinc/96/31/15/166963115.db2.gz VYTXWGYJPWQBAR-SNVBAGLBSA-N 1 0 171.284 1.633 40 0 ADABRO CCC[N@@H+]1CCc2[nH]c(=O)ccc2C1 96510613 166970730 /nfs/dbraw/zinc/97/07/30/166970730.db2.gz AQKDACQYUNFSHU-UHFFFAOYSA-N 1 0 192.262 1.143 40 0 ADABRO CCCNC(=O)CC1CC[NH+](C)CC1 74920884 166977117 /nfs/dbraw/zinc/97/71/17/166977117.db2.gz HVSSHNJBKMYFCG-UHFFFAOYSA-N 1 0 198.310 1.245 40 0 ADABRO CCC[NH2+]CCC(F)F 53302129 166986219 /nfs/dbraw/zinc/98/62/19/166986219.db2.gz VKNPXVSLQQQWNK-UHFFFAOYSA-N 1 0 137.173 1.641 40 0 ADABRO CCC[NH2+]Cc1ccc(OC)c(O)c1 19480363 166989696 /nfs/dbraw/zinc/98/96/96/166989696.db2.gz DFIZJVSGCFCVMJ-UHFFFAOYSA-N 1 0 195.262 1.900 40 0 ADABRO CCC[NH2+]Cc1ccc(O)c(OC)c1 19433200 166990430 /nfs/dbraw/zinc/99/04/30/166990430.db2.gz UOLYKUADFLXSSE-UHFFFAOYSA-N 1 0 195.262 1.900 40 0 ADABRO CCC[NH2+]Cc1cnn(CCC)c1 26511119 166993301 /nfs/dbraw/zinc/99/33/01/166993301.db2.gz WINWHPGIJQCPJQ-UHFFFAOYSA-N 1 0 181.283 1.793 40 0 ADABRO CCC[NH2+]Cc1cnn(CC)c1 41043675 166993412 /nfs/dbraw/zinc/99/34/12/166993412.db2.gz OYMFQYIMKKNPGC-UHFFFAOYSA-N 1 0 167.256 1.403 40 0 ADABRO CCCNc1ccc([C@H](C)[NH3+])cn1 72225224 167005149 /nfs/dbraw/zinc/00/51/49/167005149.db2.gz SVYFQJAVJNJXLE-QMMMGPOBSA-N 1 0 179.267 1.923 40 0 ADABRO CCCNc1cc(C)c(CCO)c[nH+]1 72223222 167005614 /nfs/dbraw/zinc/00/56/14/167005614.db2.gz JTTBFEVNGNNKSJ-UHFFFAOYSA-N 1 0 194.278 1.747 40 0 ADABRO CCCNc1cc(C)c(C[NH2+]C)cn1 72223220 167005685 /nfs/dbraw/zinc/00/56/85/167005685.db2.gz HKDQHNINCBYYTD-UHFFFAOYSA-N 1 0 193.294 1.931 40 0 ADABRO CCCNc1cc(C)c(C[NH3+])cn1 72223203 167005728 /nfs/dbraw/zinc/00/57/28/167005728.db2.gz QPNMURLKZFIEAQ-UHFFFAOYSA-N 1 0 179.267 1.671 40 0 ADABRO CCCNc1ccc(CCO)c(C)[nH+]1 72224265 167005892 /nfs/dbraw/zinc/00/58/92/167005892.db2.gz RHBWFGHGAQVMBC-UHFFFAOYSA-N 1 0 194.278 1.747 40 0 ADABRO CCCNc1ccc(C[NH3+])c(C)n1 72224246 167006081 /nfs/dbraw/zinc/00/60/81/167006081.db2.gz HUMQNXCPBNSQLB-UHFFFAOYSA-N 1 0 179.267 1.671 40 0 ADABRO CCCNc1ccc(C[NH2+]C)c(C)n1 72224263 167006413 /nfs/dbraw/zinc/00/64/13/167006413.db2.gz RLSRCIFFGAZYJI-UHFFFAOYSA-N 1 0 193.294 1.931 40 0 ADABRO CCCNc1ccc([C@@H](C)[NH3+])cn1 72225223 167006778 /nfs/dbraw/zinc/00/67/78/167006778.db2.gz SVYFQJAVJNJXLE-MRVPVSSYSA-N 1 0 179.267 1.923 40 0 ADABRO CCCNc1[nH+]cc(C)cc1N 36226346 167007514 /nfs/dbraw/zinc/00/75/14/167007514.db2.gz JLJBYNHHNCYESH-UHFFFAOYSA-N 1 0 165.240 1.794 40 0 ADABRO CCCNc1ncc(C[NH2+]C)cc1C 72222184 167007544 /nfs/dbraw/zinc/00/75/44/167007544.db2.gz KPVHEDWCCRTPII-UHFFFAOYSA-N 1 0 193.294 1.931 40 0 ADABRO CCCNc1ncc(C[NH2+]CC)cn1 62717688 167007558 /nfs/dbraw/zinc/00/75/58/167007558.db2.gz WVXIOBMJHBEFQY-UHFFFAOYSA-N 1 0 194.282 1.408 40 0 ADABRO CCCNc1ncc(C[NH2+]C)cn1 62717687 167008956 /nfs/dbraw/zinc/00/89/56/167008956.db2.gz LDMOGBZLBBTCBJ-UHFFFAOYSA-N 1 0 180.255 1.018 40 0 ADABRO CCCNc1ncc(C[NH3+])cc1C 72222167 167009314 /nfs/dbraw/zinc/00/93/14/167009314.db2.gz HVEJWYHOANULGY-UHFFFAOYSA-N 1 0 179.267 1.671 40 0 ADABRO CCCOC1CC2(C[NH2+]C2)C1 96509237 167010253 /nfs/dbraw/zinc/01/02/53/167010253.db2.gz HOSJSEJPAFIAHH-UHFFFAOYSA-N 1 0 155.241 1.165 40 0 ADABRO CCCOC1(C[NH3+])CCCC1 50482717 167011449 /nfs/dbraw/zinc/01/14/49/167011449.db2.gz FODFXUMJKYCVBP-UHFFFAOYSA-N 1 0 157.257 1.685 40 0 ADABRO CCCOCC1(C[NH3+])CCC1 85390393 167013579 /nfs/dbraw/zinc/01/35/79/167013579.db2.gz RFWJRSKOUZMXGY-UHFFFAOYSA-N 1 0 157.257 1.542 40 0 ADABRO CCCOCC1(C[NH3+])CC1 85390250 167013729 /nfs/dbraw/zinc/01/37/29/167013729.db2.gz FWGIBNCYCNQWGC-UHFFFAOYSA-N 1 0 143.230 1.152 40 0 ADABRO CCCOCC1(C[NH3+])CC(C)C1 242473334 167014973 /nfs/dbraw/zinc/01/49/73/167014973.db2.gz FGPGELAYZNBJAE-UHFFFAOYSA-N 1 0 171.284 1.788 40 0 ADABRO CCCO[C@@]1(C(F)(F)F)CC[NH2+]C1 96529922 167015824 /nfs/dbraw/zinc/01/58/24/167015824.db2.gz ZBEOBOAJNUIFGX-ZETCQYMHSA-N 1 0 197.200 1.707 40 0 ADABRO CCCO[C@@H]1C[NH2+][C@@H](CC)C1 217851506 167016128 /nfs/dbraw/zinc/01/61/28/167016128.db2.gz GWUPLRCUNVMURF-IUCAKERBSA-N 1 0 157.257 1.554 40 0 ADABRO CCCO[C@]1(C(F)(F)F)CC[NH2+]C1 96529921 167016152 /nfs/dbraw/zinc/01/61/52/167016152.db2.gz ZBEOBOAJNUIFGX-SSDOTTSWSA-N 1 0 197.200 1.707 40 0 ADABRO CCCO[C@@H]1C[NH2+][C@@H](CCC)C1 217851902 167016328 /nfs/dbraw/zinc/01/63/28/167016328.db2.gz NPHLLINTWSBGER-UWVGGRQHSA-N 1 0 171.284 1.944 40 0 ADABRO CCCO[C@@H]1C[NH2+][C@@H](C(C)C)C1 217852353 167016336 /nfs/dbraw/zinc/01/63/36/167016336.db2.gz DMQOXHVJDAVDDJ-VHSXEESVSA-N 1 0 171.284 1.800 40 0 ADABRO CCCO[C@H]1C[NH2+][C@H](C)C1 217851407 167016664 /nfs/dbraw/zinc/01/66/64/167016664.db2.gz BBCCURHESBHBGA-HTQZYQBOSA-N 1 0 143.230 1.163 40 0 ADABRO CCCO[C@H]1C[NH2+][C@H](CC)C1 217851740 167016705 /nfs/dbraw/zinc/01/67/05/167016705.db2.gz GWUPLRCUNVMURF-RKDXNWHRSA-N 1 0 157.257 1.554 40 0 ADABRO CCCO[C@H]1C[NH2+][C@H](CCC)C1 217852092 167017021 /nfs/dbraw/zinc/01/70/21/167017021.db2.gz NPHLLINTWSBGER-NXEZZACHSA-N 1 0 171.284 1.944 40 0 ADABRO CCCO[C@H]1C[NH2+][C@H](C(C)C)C1 217852265 167017040 /nfs/dbraw/zinc/01/70/40/167017040.db2.gz DMQOXHVJDAVDDJ-ZJUUUORDSA-N 1 0 171.284 1.800 40 0 ADABRO CCCO[C@@H]1C[NH2+][C@@H](C)C1 217851181 167017044 /nfs/dbraw/zinc/01/70/44/167017044.db2.gz BBCCURHESBHBGA-YUMQZZPRSA-N 1 0 143.230 1.163 40 0 ADABRO CCCO[C@@H]1C[NH2+][C@H](CC)C1 217851669 167017071 /nfs/dbraw/zinc/01/70/71/167017071.db2.gz GWUPLRCUNVMURF-BDAKNGLRSA-N 1 0 157.257 1.554 40 0 ADABRO CCCO[C@@H]1C[NH2+][C@H](C)C1 217851325 167017075 /nfs/dbraw/zinc/01/70/75/167017075.db2.gz BBCCURHESBHBGA-SFYZADRCSA-N 1 0 143.230 1.163 40 0 ADABRO CCCO[C@H]1C[NH2+][C@@H](C(C)C)C1 217852411 167017182 /nfs/dbraw/zinc/01/71/82/167017182.db2.gz DMQOXHVJDAVDDJ-NXEZZACHSA-N 1 0 171.284 1.800 40 0 ADABRO CCCO[C@@H]1C[NH2+][C@H](C(C)C)C1 217852191 167017266 /nfs/dbraw/zinc/01/72/66/167017266.db2.gz DMQOXHVJDAVDDJ-UWVGGRQHSA-N 1 0 171.284 1.800 40 0 ADABRO CCCO[C@@H]1C[NH2+][C@H](CCC)C1 217852007 167017602 /nfs/dbraw/zinc/01/76/02/167017602.db2.gz NPHLLINTWSBGER-ZJUUUORDSA-N 1 0 171.284 1.944 40 0 ADABRO CCCO[C@H]1C[NH2+][C@@H](CCC)C1 217851931 167017671 /nfs/dbraw/zinc/01/76/71/167017671.db2.gz NPHLLINTWSBGER-VHSXEESVSA-N 1 0 171.284 1.944 40 0 ADABRO CCCO[C@H]1C[NH2+][C@@H](C)C1 217851242 167017716 /nfs/dbraw/zinc/01/77/16/167017716.db2.gz BBCCURHESBHBGA-JGVFFNPUSA-N 1 0 143.230 1.163 40 0 ADABRO CCCO[C@H]1C[NH2+][C@@H](CC)C1 217851569 167017729 /nfs/dbraw/zinc/01/77/29/167017729.db2.gz GWUPLRCUNVMURF-DTWKUNHWSA-N 1 0 157.257 1.554 40 0 ADABRO CCCOc1ccccc1[C@@H](O)C[NH3+] 32009245 167021045 /nfs/dbraw/zinc/02/10/45/167021045.db2.gz FIOVNEMFLJLYJE-JTQLQIEISA-N 1 0 195.262 1.468 40 0 ADABRO CCCOc1ccccc1[C@H](O)C[NH3+] 32009247 167021573 /nfs/dbraw/zinc/02/15/73/167021573.db2.gz FIOVNEMFLJLYJE-SNVBAGLBSA-N 1 0 195.262 1.468 40 0 ADABRO CCCOc1ccccc1C(N)=[NH2+] 2547520 167022047 /nfs/dbraw/zinc/02/20/47/167022047.db2.gz CLXPJHFVNFNTAR-UHFFFAOYSA-N 1 0 178.235 1.759 40 0 in-vitro ADABRO CCCSCCC[NH3+] 19869557 167024878 /nfs/dbraw/zinc/02/48/78/167024878.db2.gz QJQHYOZSXUTNLN-UHFFFAOYSA-N 1 0 133.260 1.478 40 0 ADABRO CCC[C@@H](C(=O)OC)[NH+]1CCCC1 22538644 167026364 /nfs/dbraw/zinc/02/63/64/167026364.db2.gz UEWNDYZCNRMMHJ-VIFPVBQESA-N 1 0 185.267 1.424 40 0 ADABRO CCC[C@@H](C(=O)OC)[NH+]1CCCCC1 22538651 167026719 /nfs/dbraw/zinc/02/67/19/167026719.db2.gz IKQRAEVBLOPOQN-JTQLQIEISA-N 1 0 199.294 1.814 40 0 ADABRO CCC[C@@H](C(=O)OC)[NH+](CC)CC 22538636 167026781 /nfs/dbraw/zinc/02/67/81/167026781.db2.gz BZEGTWWTUUXPKG-VIFPVBQESA-N 1 0 187.283 1.670 40 0 ADABRO CCC[C@@H](C)C[NH2+]Cc1cnn(C)c1 41054693 167028410 /nfs/dbraw/zinc/02/84/10/167028410.db2.gz IKALKEHBNHRIHV-SNVBAGLBSA-N 1 0 195.310 1.946 40 0 ADABRO CCC[C@@H](C)C[NH2+][C@H]1CCN(C)C1 42545088 167028594 /nfs/dbraw/zinc/02/85/94/167028594.db2.gz NFRWLNRUJPKAQZ-MNOVXSKESA-N 1 0 184.327 1.716 40 0 ADABRO CCC[C@@H](C)C[NH2+][C@@H]1CCN(C)C1 42545084 167030445 /nfs/dbraw/zinc/03/04/45/167030445.db2.gz NFRWLNRUJPKAQZ-GHMZBOCLSA-N 1 0 184.327 1.716 40 0 ADABRO CCC[C@@H](C)[N@@H+]1CCNC[C@H]1C 231427290 167031220 /nfs/dbraw/zinc/03/12/20/167031220.db2.gz LDDRBKBVYWEETK-NXEZZACHSA-N 1 0 170.300 1.469 40 0 ADABRO CCC[C@@H](C)[N@@H+]1CCNC[C@@H]1C 71978860 167032573 /nfs/dbraw/zinc/03/25/73/167032573.db2.gz LDDRBKBVYWEETK-ZJUUUORDSA-N 1 0 170.300 1.469 40 0 ADABRO CCC[C@@H](C)[N@@H+]1CCCNCC1 38086824 167033636 /nfs/dbraw/zinc/03/36/36/167033636.db2.gz OGTWMAPCQUQCHO-SNVBAGLBSA-N 1 0 170.300 1.470 40 0 ADABRO CCC[C@@H](C)[NH2+]C[C@H](C)C(=O)OC 35133616 167034968 /nfs/dbraw/zinc/03/49/68/167034968.db2.gz LADCNIGIQPVKFK-DTWKUNHWSA-N 1 0 187.283 1.574 40 0 ADABRO CCC[C@@H](C)[NH2+]C[C@@H](C)C(=O)OC 35133614 167035966 /nfs/dbraw/zinc/03/59/66/167035966.db2.gz LADCNIGIQPVKFK-RKDXNWHRSA-N 1 0 187.283 1.574 40 0 ADABRO CCC[C@@H](C)[NH2+][C@H]1CCN(C)C1 42544803 167036018 /nfs/dbraw/zinc/03/60/18/167036018.db2.gz NRGZPNMURQSORJ-ZJUUUORDSA-N 1 0 170.300 1.469 40 0 ADABRO CCC[C@@H](C)[NH2+]CCCCCO 1687481 167036072 /nfs/dbraw/zinc/03/60/72/167036072.db2.gz RVONAQORJXSCAG-SNVBAGLBSA-N 1 0 173.300 1.927 40 0 ADABRO CCC[C@@H](C)[NH2+][C@@H]1CCN(C)C1 42544799 167036847 /nfs/dbraw/zinc/03/68/47/167036847.db2.gz NRGZPNMURQSORJ-NXEZZACHSA-N 1 0 170.300 1.469 40 0 ADABRO CCC[C@@H](CC)[N@@H+]1CCCNCC1 50407905 167037758 /nfs/dbraw/zinc/03/77/58/167037758.db2.gz OMJNCVUWGATYPM-LLVKDONJSA-N 1 0 184.327 1.860 40 0 ADABRO CCC[C@@H](CC)[N@H+](CC)CCO 1690889 167038581 /nfs/dbraw/zinc/03/85/81/167038581.db2.gz MWLWTSGKOIXONB-SNVBAGLBSA-N 1 0 173.300 1.879 40 0 ADABRO CCC[C@@H](CCC[NH2+]CCO)OC 85396411 167040845 /nfs/dbraw/zinc/04/08/45/167040845.db2.gz AKCODUDCPVZFLE-JTQLQIEISA-N 1 0 189.299 1.164 40 0 ADABRO CCC[C@@H](C[NH3+])C1CC1 162114416 167040881 /nfs/dbraw/zinc/04/08/81/167040881.db2.gz WTYJHPLGYMCSDJ-QMMMGPOBSA-N 1 0 127.231 1.771 40 0 ADABRO CCC[C@@H](CCC[NH2+]C)OC 85396663 167041167 /nfs/dbraw/zinc/04/11/67/167041167.db2.gz GQJIFVPZCMQKQG-VIFPVBQESA-N 1 0 159.273 1.801 40 0 ADABRO CCC[C@@H](CCC[NH3+])OC 85396706 167041452 /nfs/dbraw/zinc/04/14/52/167041452.db2.gz UHYSHLWFFIKCCA-QMMMGPOBSA-N 1 0 145.246 1.540 40 0 ADABRO CCC[C@@H](CC)[NH2+]CCO 16637426 167042019 /nfs/dbraw/zinc/04/20/19/167042019.db2.gz LJLXFUXTGNSVFM-MRVPVSSYSA-N 1 0 145.246 1.147 40 0 ADABRO CCC[C@@H]([NH3+])CN1CCCCC1 36873575 167044833 /nfs/dbraw/zinc/04/48/33/167044833.db2.gz LEUJBEWYZOQWEN-SNVBAGLBSA-N 1 0 170.300 1.600 40 0 ADABRO CCC[C@@H](N)C[NH+]1CCCCCC1 36873509 167045121 /nfs/dbraw/zinc/04/51/21/167045121.db2.gz DCYHWJKDEKNIPR-LLVKDONJSA-N 1 0 184.327 1.990 40 0 ADABRO CCC[C@@H]([NH3+])c1cnccn1 37467072 167046240 /nfs/dbraw/zinc/04/62/40/167046240.db2.gz GRCUTLOLHFPBBN-SSDOTTSWSA-N 1 0 151.213 1.277 40 0 ADABRO CCC[C@@H]([NH3+])[C@H](O)C(F)(F)F 38949546 167047059 /nfs/dbraw/zinc/04/70/59/167047059.db2.gz ARBRDSKDRRVOTN-UHNVWZDZSA-N 1 0 171.162 1.037 40 0 ADABRO CCC[C@@H]([NH3+])[C@@H](O)C(F)(F)F 38949548 167047394 /nfs/dbraw/zinc/04/73/94/167047394.db2.gz ARBRDSKDRRVOTN-RFZPGFLSSA-N 1 0 171.162 1.037 40 0 ADABRO CCC[C@@H]([NH3+])c1noc(C)n1 36762384 167048463 /nfs/dbraw/zinc/04/84/63/167048463.db2.gz CJWJXUJVFHDEGS-ZCFIWIBFSA-N 1 0 155.201 1.178 40 0 ADABRO CCC[C@@H](O)C[NH2+]Cc1ccccc1 26897929 167050692 /nfs/dbraw/zinc/05/06/92/167050692.db2.gz JNDXTVHAMHWIPF-GFCCVEGCSA-N 1 0 193.290 1.937 40 0 ADABRO CCC[C@@H](O)[C@]1(C[NH3+])C[C@@H]1C 96527089 167050768 /nfs/dbraw/zinc/05/07/68/167050768.db2.gz DBJTVPQAMNQQSZ-YIZRAAEISA-N 1 0 157.257 1.132 40 0 ADABRO CCC[C@@H](O)C1(C[NH3+])CC(C)C1 85396588 167051631 /nfs/dbraw/zinc/05/16/31/167051631.db2.gz CLTSRVLGNVMFJB-HWOCKDDLSA-N 1 0 171.284 1.522 40 0 ADABRO CCC[C@@H](O)[C@@]1(C[NH3+])C[C@@H]1C 96527092 167051640 /nfs/dbraw/zinc/05/16/40/167051640.db2.gz DBJTVPQAMNQQSZ-DJLDLDEBSA-N 1 0 157.257 1.132 40 0 ADABRO CCC[C@@H]1CN(CC)C(N(C)C)=[NH+]1 5431973 167052838 /nfs/dbraw/zinc/05/28/38/167052838.db2.gz HRKHFWSWBLWFFU-SECBINFHSA-N 1 0 183.299 1.408 40 0 ADABRO CCC[C@@H]1C[C@H](O)C[N@@H+]1CC 217875683 167054972 /nfs/dbraw/zinc/05/49/72/167054972.db2.gz XRUZQLBQMSOJKT-BDAKNGLRSA-N 1 0 157.257 1.242 40 0 ADABRO CCC[C@@H]1C[C@H](OCCOC)C[NH2+]1 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/nfs/dbraw/zinc/16/08/14/167160814.db2.gz AHNSNPOUOJCUHM-UHFFFAOYSA-N 1 0 198.310 1.197 40 0 ADABRO CCN(CC)C(=O)[C@@H]([NH3+])CC(C)C 11961448 167160912 /nfs/dbraw/zinc/16/09/12/167160912.db2.gz GOHANHUTUQJHKC-VIFPVBQESA-N 1 0 186.299 1.228 40 0 ADABRO CCN(CC)C(=O)[C@@H]1CCC[N@H+](C)C1 2027099 167160965 /nfs/dbraw/zinc/16/09/65/167160965.db2.gz GOQVOSCJGILEEX-SNVBAGLBSA-N 1 0 198.310 1.197 40 0 ADABRO CCN(CC)C(=O)C[C@H]1CCC[NH2+]C1 54290427 167161349 /nfs/dbraw/zinc/16/13/49/167161349.db2.gz GJAWJBKQOOMKFI-SNVBAGLBSA-N 1 0 198.310 1.245 40 0 ADABRO CCN(CC)C(=O)C[C@H]1CCCC[NH2+]1 20597450 167161368 /nfs/dbraw/zinc/16/13/68/167161368.db2.gz WMYDCCRYGFJBLQ-SNVBAGLBSA-N 1 0 198.310 1.387 40 0 ADABRO CCN(CC)C(=O)OCC[NH+](C)C 1671840 167161738 /nfs/dbraw/zinc/16/17/38/167161738.db2.gz KDPYLQAAELTYTI-UHFFFAOYSA-N 1 0 188.271 1.026 40 0 ADABRO CCN(CC)C(=O)C[C@@H]1CCCC[NH2+]1 20597449 167161959 /nfs/dbraw/zinc/16/19/59/167161959.db2.gz WMYDCCRYGFJBLQ-JTQLQIEISA-N 1 0 198.310 1.387 40 0 ADABRO CCN(CC)C(=O)CC1CC[NH2+]CC1 19435502 167162014 /nfs/dbraw/zinc/16/20/14/167162014.db2.gz IYLQFAFZSZIGNF-UHFFFAOYSA-N 1 0 198.310 1.245 40 0 ADABRO CCN(CC)C(=O)C[C@@H]1CCC[NH2+]C1 54290424 167162159 /nfs/dbraw/zinc/16/21/59/167162159.db2.gz GJAWJBKQOOMKFI-JTQLQIEISA-N 1 0 198.310 1.245 40 0 ADABRO CCN(CC)C1=[NH+][C@H](C)CS1 5452972 167162844 /nfs/dbraw/zinc/16/28/44/167162844.db2.gz ZHVHZPHWOGFZEB-SSDOTTSWSA-N 1 0 172.297 1.820 40 0 ADABRO CC[NH+](CC)C(C)(C)C(=O)OC 22123052 167162954 /nfs/dbraw/zinc/16/29/54/167162954.db2.gz SYURHQHJMVINPF-UHFFFAOYSA-N 1 0 173.256 1.280 40 0 ADABRO CCN(CC)C1=[NH+][C@@H](C)CS1 5452982 167163538 /nfs/dbraw/zinc/16/35/38/167163538.db2.gz ZHVHZPHWOGFZEB-ZETCQYMHSA-N 1 0 172.297 1.820 40 0 ADABRO CCN(CC)C(=O)[C@H]1CCC[N@H+](C)C1 2027096 167164632 /nfs/dbraw/zinc/16/46/32/167164632.db2.gz GOQVOSCJGILEEX-JTQLQIEISA-N 1 0 198.310 1.197 40 0 ADABRO CC[NH+](CC)CCCCCCO 1687483 167165151 /nfs/dbraw/zinc/16/51/51/167165151.db2.gz YLNQOWCLZJQJLN-UHFFFAOYSA-N 1 0 173.300 1.881 40 0 ADABRO CC[NH+](CC)CC[C@H](C)O 2048707 167165313 /nfs/dbraw/zinc/16/53/13/167165313.db2.gz QUDBKQDNUJKSAM-QMMMGPOBSA-N 1 0 145.246 1.099 40 0 ADABRO CC[NH+](CC)CC[C@@H](C)O 1646250 167165432 /nfs/dbraw/zinc/16/54/32/167165432.db2.gz QUDBKQDNUJKSAM-MRVPVSSYSA-N 1 0 145.246 1.099 40 0 ADABRO CC[NH+](CC)CCOc1ccccn1 1670016 167165438 /nfs/dbraw/zinc/16/54/38/167165438.db2.gz AUUIIKRMFUKZQW-UHFFFAOYSA-N 1 0 194.278 1.802 40 0 ADABRO CC[NH+](CC)CC[C@H](O)C(F)(F)F 2159585 167165449 /nfs/dbraw/zinc/16/54/49/167165449.db2.gz FHMIBRINIPRTLU-ZETCQYMHSA-N 1 0 199.216 1.642 40 0 ADABRO CC[NH+](CC)CCc1c(C)n[nH]c1C 2565679 167165753 /nfs/dbraw/zinc/16/57/53/167165753.db2.gz AUUBPLZAPPKTLM-UHFFFAOYSA-N 1 0 195.310 1.911 40 0 ADABRO CC[NH+](CC)CCCC(=O)OC 2000414 167165974 /nfs/dbraw/zinc/16/59/74/167165974.db2.gz NVQFDHVCHIYMRM-UHFFFAOYSA-N 1 0 173.256 1.281 40 0 ADABRO CCN(CC)CC[n+]1ccccc1 1737420 167166080 /nfs/dbraw/zinc/16/60/80/167166080.db2.gz URJNDGLPCRTHLA-UHFFFAOYSA-N 1 0 179.287 1.316 40 0 ADABRO CC[NH+](CC)CN1CCCCC1=O 33380915 167166411 /nfs/dbraw/zinc/16/64/11/167166411.db2.gz RCYVDMTWLPRTFR-UHFFFAOYSA-N 1 0 184.283 1.298 40 0 ADABRO CC[NH+](CC)CCNCc1ccco1 19919228 167167725 /nfs/dbraw/zinc/16/77/25/167167725.db2.gz DUAZCRQFPKEZCW-UHFFFAOYSA-N 1 0 196.294 1.711 40 0 ADABRO CC[NH+](CC)CC[C@@H](O)C(F)(F)F 2159587 167168301 /nfs/dbraw/zinc/16/83/01/167168301.db2.gz FHMIBRINIPRTLU-SSDOTTSWSA-N 1 0 199.216 1.642 40 0 ADABRO CC[NH+](CC)Cc1cc(C)n[nH]1 6693672 167168519 /nfs/dbraw/zinc/16/85/19/167168519.db2.gz YXZFHOVKNUREBW-UHFFFAOYSA-N 1 0 167.256 1.560 40 0 ADABRO CC[NH+](CC)C[C@H]1CCC[C@@H](O)C1=O 31628253 167168605 /nfs/dbraw/zinc/16/86/05/167168605.db2.gz DKMQUTDJLQUUOD-NXEZZACHSA-N 1 0 199.294 1.058 40 0 ADABRO CC[NH+](CC)Cc1ccc(CO)o1 22113245 167168953 /nfs/dbraw/zinc/16/89/53/167168953.db2.gz CRHKDRDOMGTZON-UHFFFAOYSA-N 1 0 183.251 1.614 40 0 ADABRO CC[NH+](CC)C[C@H]1NN=C(C)[C@H]1C 5794672 167168977 /nfs/dbraw/zinc/16/89/77/167168977.db2.gz HOXFHTJDJJGMHT-PSASIEDQSA-N 1 0 183.299 1.312 40 0 ADABRO CC[NH+](CC)C[C@H]1CC(C)=NN1 5672180 167169059 /nfs/dbraw/zinc/16/90/59/167169059.db2.gz SPKSIZFXCBAHMI-SECBINFHSA-N 1 0 169.272 1.066 40 0 ADABRO CC[NH+](CC)Cc1cccnc1 1846700 167169128 /nfs/dbraw/zinc/16/91/28/167169128.db2.gz UEUUOSYQIZIXMD-UHFFFAOYSA-N 1 0 164.252 1.923 40 0 ADABRO CC[NH+](CC)P1OC[C@@H](C)O1 1560425 167169355 /nfs/dbraw/zinc/16/93/55/167169355.db2.gz FNCVXAXAHOPRKH-DKSCNQEISA-N 1 0 177.184 1.990 40 0 ADABRO CC[NH+](CC)C[C@@H]1CCC[C@H](O)C1=O 1675316 167169493 /nfs/dbraw/zinc/16/94/93/167169493.db2.gz DKMQUTDJLQUUOD-UWVGGRQHSA-N 1 0 199.294 1.058 40 0 ADABRO CC[NH+](CC)P1OC[C@H](C)O1 1560427 167169680 /nfs/dbraw/zinc/16/96/80/167169680.db2.gz FNCVXAXAHOPRKH-RGENBBCFSA-N 1 0 177.184 1.990 40 0 ADABRO CC[NH+](CC)C[C@H]1NN=C(C)[C@@H]1C 5794676 167169773 /nfs/dbraw/zinc/16/97/73/167169773.db2.gz HOXFHTJDJJGMHT-WCBMZHEXSA-N 1 0 183.299 1.312 40 0 ADABRO CCN(CC)C[C@H]1CCCCC[NH2+]1 39706239 167169834 /nfs/dbraw/zinc/16/98/34/167169834.db2.gz IQRUHWOHXDKZDC-LLVKDONJSA-N 1 0 184.327 1.860 40 0 in-vitro ADABRO CC[NH+](CC)C[C@H]1CCC[C@H](O)C1=O 1675315 167170040 /nfs/dbraw/zinc/17/00/40/167170040.db2.gz DKMQUTDJLQUUOD-ZJUUUORDSA-N 1 0 199.294 1.058 40 0 ADABRO CC[NH+](CC)Cc1ccc(O)c(C)n1 1717740 167170045 /nfs/dbraw/zinc/17/00/45/167170045.db2.gz YHVLPKYVTFOWII-UHFFFAOYSA-N 1 0 194.278 1.937 40 0 ADABRO CC[NH+](CC)Cc1cc(C)no1 5672184 167170524 /nfs/dbraw/zinc/17/05/24/167170524.db2.gz VTFVHVBEZCJHQU-UHFFFAOYSA-N 1 0 168.240 1.825 40 0 ADABRO CCN(CC)C[C@@H]1CCCCC[NH2+]1 39706238 167170757 /nfs/dbraw/zinc/17/07/57/167170757.db2.gz IQRUHWOHXDKZDC-NSHDSACASA-N 1 0 184.327 1.860 40 0 in-vitro ADABRO CC[NH+](CC)C[C@@H]1NN=C(C)[C@@H]1C 5794699 167170845 /nfs/dbraw/zinc/17/08/45/167170845.db2.gz HOXFHTJDJJGMHT-WPRPVWTQSA-N 1 0 183.299 1.312 40 0 ADABRO CC[NH+](CC)Cc1ccc(C=O)o1 16942815 167170953 /nfs/dbraw/zinc/17/09/53/167170953.db2.gz PLSYPXLHRGDSBP-UHFFFAOYSA-N 1 0 181.235 1.934 40 0 ADABRO CC[NH+](CC)Cc1cncc(N)c1 217731128 167170969 /nfs/dbraw/zinc/17/09/69/167170969.db2.gz YABDCAHWRGSOOX-UHFFFAOYSA-N 1 0 179.267 1.506 40 0 ADABRO CC[NH+](CC)C[C@@H]1CC(C)=NN1 5672166 167171265 /nfs/dbraw/zinc/17/12/65/167171265.db2.gz SPKSIZFXCBAHMI-VIFPVBQESA-N 1 0 169.272 1.066 40 0 ADABRO CC[NH+](CC)C[C@@H]1NN=C(C)[C@H]1C 5794696 167171494 /nfs/dbraw/zinc/17/14/94/167171494.db2.gz HOXFHTJDJJGMHT-SCZZXKLOSA-N 1 0 183.299 1.312 40 0 ADABRO CC[NH+](CC)Cc1ccc[nH]1 196099868 167171615 /nfs/dbraw/zinc/17/16/15/167171615.db2.gz CFRIWERXQGMDQP-UHFFFAOYSA-N 1 0 152.241 1.857 40 0 ADABRO CC[NH+](CC)Cc1cccn1C 145521234 167171651 /nfs/dbraw/zinc/17/16/51/167171651.db2.gz TWXIGHIVYYXTJA-UHFFFAOYSA-N 1 0 166.268 1.867 40 0 ADABRO CC[NH+](CC)C[C@@H]1CCC[C@@H](O)C1=O 31628250 167171661 /nfs/dbraw/zinc/17/16/61/167171661.db2.gz DKMQUTDJLQUUOD-VHSXEESVSA-N 1 0 199.294 1.058 40 0 ADABRO CC[NH+](CC)[C@@H]1CCC[C@H]1O 37489695 167171878 /nfs/dbraw/zinc/17/18/78/167171878.db2.gz JUHYHZCZJBNIJI-RKDXNWHRSA-N 1 0 157.257 1.242 40 0 ADABRO CCN(CC)c1ccc(C[NH3+])c(C)n1 72224298 167172068 /nfs/dbraw/zinc/17/20/68/167172068.db2.gz IBDQTHKJTVPCSL-UHFFFAOYSA-N 1 0 193.294 1.695 40 0 ADABRO CCN(CC)c1cc(C)c(C[NH3+])cn1 72223256 167172103 /nfs/dbraw/zinc/17/21/03/167172103.db2.gz AAQWGMWZBKLXLG-UHFFFAOYSA-N 1 0 193.294 1.695 40 0 ADABRO CC[NH+](CC)[C@@](C)(CC)C(=O)OC 22123441 167172567 /nfs/dbraw/zinc/17/25/67/167172567.db2.gz UKABRBNDGSZDAM-JTQLQIEISA-N 1 0 187.283 1.670 40 0 ADABRO CC[NH+](CC)[C@H](C)CC(=O)OC 5848778 167172716 /nfs/dbraw/zinc/17/27/16/167172716.db2.gz WUQJBIQCZYGKAJ-MRVPVSSYSA-N 1 0 173.256 1.280 40 0 ADABRO CCN(CC)c1ccc(C(N)=[NH2+])cc1 19865703 167172919 /nfs/dbraw/zinc/17/29/19/167172919.db2.gz SIRSRGBUTVYYCY-UHFFFAOYSA-N 1 0 191.278 1.817 40 0 ADABRO CC[NH+](CC)[C@](C)(CC)C(=O)OC 22123445 167173036 /nfs/dbraw/zinc/17/30/36/167173036.db2.gz UKABRBNDGSZDAM-SNVBAGLBSA-N 1 0 187.283 1.670 40 0 ADABRO CC[NH+](CC)[C@H](C(=O)OC)C(C)C 22123300 167174947 /nfs/dbraw/zinc/17/49/47/167174947.db2.gz GMFOHZNIVMUPAY-VIFPVBQESA-N 1 0 187.283 1.526 40 0 ADABRO CCN(CC)c1ccc([C@@H](C)[NH3+])cn1 72225262 167175654 /nfs/dbraw/zinc/17/56/54/167175654.db2.gz JOCZWXSAKIDFET-SECBINFHSA-N 1 0 193.294 1.948 40 0 ADABRO CCN(CC)c1ccc([C@H](C)[NH3+])cn1 72225263 167175713 /nfs/dbraw/zinc/17/57/13/167175713.db2.gz JOCZWXSAKIDFET-VIFPVBQESA-N 1 0 193.294 1.948 40 0 ADABRO CCN(CC)c1cc[nH+]cc1 12958715 167176358 /nfs/dbraw/zinc/17/63/58/167176358.db2.gz ODKLEQPZOCJQMT-UHFFFAOYSA-N 1 0 150.225 1.928 40 0 ADABRO CCN(CC)c1ncc(C[NH3+])cc1C 72222218 167176968 /nfs/dbraw/zinc/17/69/68/167176968.db2.gz DNWNCQUKEQWIFH-UHFFFAOYSA-N 1 0 193.294 1.695 40 0 ADABRO CCN(CC)c1[nH+]cc(C)cc1N 82529580 167177429 /nfs/dbraw/zinc/17/74/29/167177429.db2.gz QMUMQFSYNVEONW-UHFFFAOYSA-N 1 0 179.267 1.818 40 0 ADABRO CCN(CCC(N)=[NH2+])c1ccccc1 19506574 167180995 /nfs/dbraw/zinc/18/09/95/167180995.db2.gz CEJYLJSMWDVBGM-UHFFFAOYSA-N 1 0 191.278 1.839 40 0 ADABRO CCN(CC[NH3+])Cc1ccccc1C 36198859 167182980 /nfs/dbraw/zinc/18/29/80/167182980.db2.gz YDLOCTVCSFJOBK-UHFFFAOYSA-N 1 0 192.306 1.776 40 0 ADABRO CCN(CC[NH3+])Cc1cccc(C)c1 41055841 167184055 /nfs/dbraw/zinc/18/40/55/167184055.db2.gz DSTVTDMIGUGUSV-UHFFFAOYSA-N 1 0 192.306 1.776 40 0 ADABRO CCN(CC[NH3+])Cc1ccccc1F 76581979 167185868 /nfs/dbraw/zinc/18/58/68/167185868.db2.gz RIEPSORTTJXBPH-UHFFFAOYSA-N 1 0 196.269 1.606 40 0 ADABRO CCN(CC[NH3+])Cc1ccc(F)cc1 39318907 167185967 /nfs/dbraw/zinc/18/59/67/167185967.db2.gz HGNCKYJSIMKXGG-UHFFFAOYSA-N 1 0 196.269 1.606 40 0 ADABRO CCN(CC[NH3+])Cc1ccc(C)cc1 41055902 167186616 /nfs/dbraw/zinc/18/66/16/167186616.db2.gz GJTZUEAFCBMJOL-UHFFFAOYSA-N 1 0 192.306 1.776 40 0 ADABRO CCN(CC[NH3+])Cc1cccc(F)c1 41055887 167186679 /nfs/dbraw/zinc/18/66/79/167186679.db2.gz CYSKDKJKTCAVEI-UHFFFAOYSA-N 1 0 196.269 1.606 40 0 ADABRO CC[N@H+](CCOC)C1CCCC1 58195946 167186967 /nfs/dbraw/zinc/18/69/67/167186967.db2.gz PBUQSKAAASOQHI-UHFFFAOYSA-N 1 0 171.284 1.897 40 0 ADABRO CC[N@H+](CCO)Cc1cccc(C)c1 49754640 167187647 /nfs/dbraw/zinc/18/76/47/167187647.db2.gz ZVMXGBZYALMBKX-UHFFFAOYSA-N 1 0 193.290 1.809 40 0 ADABRO CC[N@H+](CCO)Cc1cccc(F)c1 49754488 167188025 /nfs/dbraw/zinc/18/80/25/167188025.db2.gz UHLQNXCTZWKBMB-UHFFFAOYSA-N 1 0 197.253 1.640 40 0 ADABRO CC[N@H+](CCO)Cc1ccccc1C 49754552 167188179 /nfs/dbraw/zinc/18/81/79/167188179.db2.gz GLSKVYZKMOCUEX-UHFFFAOYSA-N 1 0 193.290 1.809 40 0 ADABRO CC[N@H+](CCO)Cc1ccc(F)cc1 49754187 167188330 /nfs/dbraw/zinc/18/83/30/167188330.db2.gz KTTUYLCTXUCHAP-UHFFFAOYSA-N 1 0 197.253 1.640 40 0 ADABRO CC[N@H+](CCO)Cc1ccccc1F 49754166 167189603 /nfs/dbraw/zinc/18/96/03/167189603.db2.gz WDORBMNEPOXDFO-UHFFFAOYSA-N 1 0 197.253 1.640 40 0 ADABRO CC[N@H+](CCO)Cc1ccc(C)cc1 49754301 167189614 /nfs/dbraw/zinc/18/96/14/167189614.db2.gz BPXNUVKWZYWTIR-UHFFFAOYSA-N 1 0 193.290 1.809 40 0 ADABRO CCN(Cc1ccncc1)C[C@@H](C)[NH3+] 44384431 167192590 /nfs/dbraw/zinc/19/25/90/167192590.db2.gz BOWFVIVRNXVDNF-SNVBAGLBSA-N 1 0 193.294 1.251 40 0 ADABRO CCN(Cc1ccncc1)C[C@H](C)[NH3+] 44384434 167193185 /nfs/dbraw/zinc/19/31/85/167193185.db2.gz BOWFVIVRNXVDNF-JTQLQIEISA-N 1 0 193.294 1.251 40 0 ADABRO CCN1CCC(=O)Nc2c[nH+]ccc21 86158982 167197176 /nfs/dbraw/zinc/19/71/76/167197176.db2.gz IBOYZMZFOQBZOY-UHFFFAOYSA-N 1 0 191.234 1.250 40 0 ADABRO CCN1CC(C)(C)[NH+]=C1C 5455915 167198227 /nfs/dbraw/zinc/19/82/27/167198227.db2.gz XBBIPQWRTICRGF-UHFFFAOYSA-N 1 0 140.230 1.519 40 0 ADABRO CC[N@H+]1CC=CCC1 1690945 167199627 /nfs/dbraw/zinc/19/96/27/167199627.db2.gz RQCAAFRALKAXRR-UHFFFAOYSA-N 1 0 111.188 1.268 40 0 ADABRO CC[N@@H+]1CCC[C@@H](C)C1 5851710 167200554 /nfs/dbraw/zinc/20/05/54/167200554.db2.gz YSPBEFPTFBRJBH-MRVPVSSYSA-N 1 0 127.231 1.738 40 0 ADABRO CCN1CCCC[C@@H]1C[NH2+]C 22073449 167200623 /nfs/dbraw/zinc/20/06/23/167200623.db2.gz OIYXOFNKZCMZBM-SECBINFHSA-N 1 0 156.273 1.080 40 0 ADABRO CC[N@@H+]1CCC2=C(CCC[C@H]2O)C1 5080268 167200853 /nfs/dbraw/zinc/20/08/53/167200853.db2.gz QYFDYSHRRIZZPR-LLVKDONJSA-N 1 0 181.279 1.553 40 0 ADABRO CCN1CCCC[C@H]1C[NH2+]C 22073451 167201962 /nfs/dbraw/zinc/20/19/62/167201962.db2.gz OIYXOFNKZCMZBM-VIFPVBQESA-N 1 0 156.273 1.080 40 0 ADABRO CC[N@@H+]1CCCC[C@H]1CCO 15015159 167202645 /nfs/dbraw/zinc/20/26/45/167202645.db2.gz XFBHCXHXXLBHOM-VIFPVBQESA-N 1 0 157.257 1.243 40 0 ADABRO CC[N@@H+]1CCC2=C(CCC[C@@H]2O)C1 1714064 167204005 /nfs/dbraw/zinc/20/40/05/167204005.db2.gz QYFDYSHRRIZZPR-NSHDSACASA-N 1 0 181.279 1.553 40 0 ADABRO CCN1CCCNc2c[nH+]ccc21 87262047 167204234 /nfs/dbraw/zinc/20/42/34/167204234.db2.gz JZWYEIWAVAXHTH-UHFFFAOYSA-N 1 0 177.251 1.724 40 0 ADABRO CC[NH+]1CCC(n2cc(N)cn2)CC1 66351846 167204388 /nfs/dbraw/zinc/20/43/88/167204388.db2.gz DFZAUMQUZBXWEI-UHFFFAOYSA-N 1 0 194.282 1.122 40 0 ADABRO CC[N@@H+]1CCCC[C@@H]1CCO 15015157 167204819 /nfs/dbraw/zinc/20/48/19/167204819.db2.gz XFBHCXHXXLBHOM-SECBINFHSA-N 1 0 157.257 1.243 40 0 ADABRO CC[N@@H+]1CCC[C@](N)(C(F)(F)F)C1 96528059 167205298 /nfs/dbraw/zinc/20/52/98/167205298.db2.gz 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RPFSYTNFHCTUNU-NXEZZACHSA-N 1 0 171.284 1.944 40 0 ADABRO CC[NH2+][C@H]1CC[C@H](NC(C)=O)CC1 242687699 167289719 /nfs/dbraw/zinc/28/97/19/167289719.db2.gz UQWKQVMEBKASGR-MGCOHNPYSA-N 1 0 184.283 1.043 40 0 ADABRO CC[NH2+][C@@H]1CCCC[C@@H]1NC(C)=O 79437379 167289951 /nfs/dbraw/zinc/28/99/51/167289951.db2.gz HFYWUIQEICXBHW-ZJUUUORDSA-N 1 0 184.283 1.043 40 0 ADABRO CC[NH2+][C@@H]1CCC[C@@H]2OCC[C@H]21 252536211 167290119 /nfs/dbraw/zinc/29/01/19/167290119.db2.gz HWLTYQKKPXQXBZ-AEJSXWLSSA-N 1 0 169.268 1.554 40 0 ADABRO CC[NH2+][C@@H]1CCC[C@H]1OC(C)C 49894762 167290122 /nfs/dbraw/zinc/29/01/22/167290122.db2.gz SEVAIKRVRMGHJS-NXEZZACHSA-N 1 0 171.284 1.942 40 0 ADABRO CC[NH2+][C@@H]1CCC[C@@H]1OC(C)C 49894759 167290372 /nfs/dbraw/zinc/29/03/72/167290372.db2.gz SEVAIKRVRMGHJS-ZJUUUORDSA-N 1 0 171.284 1.942 40 0 ADABRO CC[NH2+][C@@H]1CCCC[C@H]1OC 37184620 167290387 /nfs/dbraw/zinc/29/03/87/167290387.db2.gz GWWTZNXRSFINTF-RKDXNWHRSA-N 1 0 157.257 1.554 40 0 ADABRO CC[NH2+][C@@H]1CCC[C@@H]1OC 44043495 167290411 /nfs/dbraw/zinc/29/04/11/167290411.db2.gz SZSKJJAMMFGDBY-SFYZADRCSA-N 1 0 143.230 1.163 40 0 ADABRO CC[NH2+][C@@H]1CCCC[C@@H]1OC 37184618 167290424 /nfs/dbraw/zinc/29/04/24/167290424.db2.gz GWWTZNXRSFINTF-BDAKNGLRSA-N 1 0 157.257 1.554 40 0 ADABRO CC[NH2+][C@H]1CC[C@H](NC(C)=O)CC1 100178545 167290472 /nfs/dbraw/zinc/29/04/72/167290472.db2.gz UQWKQVMEBKASGR-AOOOYVTPSA-N 1 0 184.283 1.043 40 0 ADABRO CC[NH2+][C@@H]1CCC[C@H]2OCC[C@H]12 225762985 167290493 /nfs/dbraw/zinc/29/04/93/167290493.db2.gz HWLTYQKKPXQXBZ-OPRDCNLKSA-N 1 0 169.268 1.554 40 0 ADABRO CC[NH2+][C@@H]1CCCC[C@H]1N(C)C 43816112 167290660 /nfs/dbraw/zinc/29/06/60/167290660.db2.gz QMPRWGGPDFGRGV-NXEZZACHSA-N 1 0 170.300 1.469 40 0 ADABRO CC[NH2+][C@@H]1CCC[C@H]1OC 44043503 167290797 /nfs/dbraw/zinc/29/07/97/167290797.db2.gz SZSKJJAMMFGDBY-HTQZYQBOSA-N 1 0 143.230 1.163 40 0 ADABRO CC[NH2+][C@@H]1CCCN2CCCC[C@H]12 83255420 167290820 /nfs/dbraw/zinc/29/08/20/167290820.db2.gz FQZDGDDBZHHSGC-GHMZBOCLSA-N 1 0 182.311 1.613 40 0 ADABRO CC[NH2+][C@@H]1CCC[C@@H]2OCC[C@@H]21 225762942 167290856 /nfs/dbraw/zinc/29/08/56/167290856.db2.gz HWLTYQKKPXQXBZ-BBBLOLIVSA-N 1 0 169.268 1.554 40 0 ADABRO CC[NH2+][C@@H]1CCC[C@@H]1OCC 44045611 167290928 /nfs/dbraw/zinc/29/09/28/167290928.db2.gz LQXZBGHDTJHTSC-BDAKNGLRSA-N 1 0 157.257 1.554 40 0 ADABRO CC[NH2+][C@@H]1CCC[C@H]2OCC[C@@H]12 252536212 167291238 /nfs/dbraw/zinc/29/12/38/167291238.db2.gz HWLTYQKKPXQXBZ-IVZWLZJFSA-N 1 0 169.268 1.554 40 0 ADABRO CC[NH2+][C@@H]1CCCC[C@@H]1N(C)C 43816110 167291390 /nfs/dbraw/zinc/29/13/90/167291390.db2.gz QMPRWGGPDFGRGV-ZJUUUORDSA-N 1 0 170.300 1.469 40 0 ADABRO CC[NH2+][C@@H]1CCCC[C@@H]1OCC 44044710 167291471 /nfs/dbraw/zinc/29/14/71/167291471.db2.gz RPFSYTNFHCTUNU-ZJUUUORDSA-N 1 0 171.284 1.944 40 0 ADABRO CC[NH2+][C@@H]1CCCC[C@H]1NC(C)=O 79437388 167291492 /nfs/dbraw/zinc/29/14/92/167291492.db2.gz HFYWUIQEICXBHW-NXEZZACHSA-N 1 0 184.283 1.043 40 0 ADABRO CC[NH2+][C@@H]1CCC[C@H]1OCC 44045619 167291585 /nfs/dbraw/zinc/29/15/85/167291585.db2.gz LQXZBGHDTJHTSC-RKDXNWHRSA-N 1 0 157.257 1.554 40 0 ADABRO CC[NH2+][C@@H]1CCCCC[C@H]1OC 44043487 167291931 /nfs/dbraw/zinc/29/19/31/167291931.db2.gz IFRINOJFDOTSDB-NXEZZACHSA-N 1 0 171.284 1.944 40 0 ADABRO CC[NH2+][C@H](C)CN1CCCCC1 22073598 167295972 /nfs/dbraw/zinc/29/59/72/167295972.db2.gz DDFSZARSMCLBSC-SNVBAGLBSA-N 1 0 170.300 1.470 40 0 ADABRO CC[NH2+][C@H](C)c1cc[nH]c1 78405863 167296316 /nfs/dbraw/zinc/29/63/16/167296316.db2.gz MZEACBDAKGCPLU-SSDOTTSWSA-N 1 0 138.214 1.685 40 0 ADABRO CC[NH2+][C@H](C)c1ccn(C)c1 78405868 167298922 /nfs/dbraw/zinc/29/89/22/167298922.db2.gz NESTYSAUNOCYJJ-MRVPVSSYSA-N 1 0 152.241 1.696 40 0 ADABRO CC[NH2+][C@H](CN)c1ccccc1 34091710 167299716 /nfs/dbraw/zinc/29/97/16/167299716.db2.gz WAXNFSGRENVZTC-SNVBAGLBSA-N 1 0 164.252 1.296 40 0 ADABRO CC[NH2+][C@H]1CCCCC[C@H]1OC 44043491 167300664 /nfs/dbraw/zinc/30/06/64/167300664.db2.gz IFRINOJFDOTSDB-VHSXEESVSA-N 1 0 171.284 1.944 40 0 ADABRO CC[NH2+][C@H]1CCC[C@@H]1OCC 44045615 167300774 /nfs/dbraw/zinc/30/07/74/167300774.db2.gz LQXZBGHDTJHTSC-IUCAKERBSA-N 1 0 157.257 1.554 40 0 ADABRO CC[NH2+][C@H]1CCCC[C@@H]1N(C)C 43816111 167300893 /nfs/dbraw/zinc/30/08/93/167300893.db2.gz QMPRWGGPDFGRGV-UWVGGRQHSA-N 1 0 170.300 1.469 40 0 ADABRO CC[NH2+][C@H]1CCCC[C@H]1OC 37184621 167301082 /nfs/dbraw/zinc/30/10/82/167301082.db2.gz GWWTZNXRSFINTF-DTWKUNHWSA-N 1 0 157.257 1.554 40 0 ADABRO CC[NH2+][C@H]1CCC[C@H]1OCC 44045623 167301241 /nfs/dbraw/zinc/30/12/41/167301241.db2.gz LQXZBGHDTJHTSC-DTWKUNHWSA-N 1 0 157.257 1.554 40 0 ADABRO CC[NH2+][C@H]1CCCC[C@H]1NC(C)=O 79437390 167301342 /nfs/dbraw/zinc/30/13/42/167301342.db2.gz HFYWUIQEICXBHW-VHSXEESVSA-N 1 0 184.283 1.043 40 0 ADABRO CC[NH2+][C@H]1CCC[C@H]1OC(C)C 49894763 167301533 /nfs/dbraw/zinc/30/15/33/167301533.db2.gz SEVAIKRVRMGHJS-VHSXEESVSA-N 1 0 171.284 1.942 40 0 ADABRO CC[NH2+][C@H]1CCCC[C@H]1OCC 44044722 167301537 /nfs/dbraw/zinc/30/15/37/167301537.db2.gz RPFSYTNFHCTUNU-VHSXEESVSA-N 1 0 171.284 1.944 40 0 ADABRO CC[NH2+][C@H]1CCCC[C@H]1N(C)C 43816113 167301550 /nfs/dbraw/zinc/30/15/50/167301550.db2.gz QMPRWGGPDFGRGV-VHSXEESVSA-N 1 0 170.300 1.469 40 0 ADABRO CC[NH2+][C@H]1CCCN2CCCC[C@H]12 83255422 167301594 /nfs/dbraw/zinc/30/15/94/167301594.db2.gz FQZDGDDBZHHSGC-WDEREUQCSA-N 1 0 182.311 1.613 40 0 ADABRO CC[NH2+][C@H]1CCCC[C@@H]1OC 37184619 167301886 /nfs/dbraw/zinc/30/18/86/167301886.db2.gz GWWTZNXRSFINTF-IUCAKERBSA-N 1 0 157.257 1.554 40 0 ADABRO CC[NH2+][C@H]1CCC[C@H]1OC 44043507 167302080 /nfs/dbraw/zinc/30/20/80/167302080.db2.gz SZSKJJAMMFGDBY-JGVFFNPUSA-N 1 0 143.230 1.163 40 0 ADABRO CC[NH2+][C@H]1CCCCC[C@@H]1OC 44043483 167302503 /nfs/dbraw/zinc/30/25/03/167302503.db2.gz IFRINOJFDOTSDB-UWVGGRQHSA-N 1 0 171.284 1.944 40 0 ADABRO CC[NH2+][C@H]1CCC[C@@H]1OC 44043499 167302571 /nfs/dbraw/zinc/30/25/71/167302571.db2.gz SZSKJJAMMFGDBY-YUMQZZPRSA-N 1 0 143.230 1.163 40 0 ADABRO CC[NH2+][C@H]1CCCC[C@@H]1OCC 44044714 167302655 /nfs/dbraw/zinc/30/26/55/167302655.db2.gz RPFSYTNFHCTUNU-UWVGGRQHSA-N 1 0 171.284 1.944 40 0 ADABRO CC[NH2+][C@H]1CCC[C@@H]1OC(C)C 49894760 167302979 /nfs/dbraw/zinc/30/29/79/167302979.db2.gz SEVAIKRVRMGHJS-UWVGGRQHSA-N 1 0 171.284 1.942 40 0 ADABRO CC[NH2+][C@H]1CCCC[C@@H]1NC(C)=O 79437383 167303014 /nfs/dbraw/zinc/30/30/14/167303014.db2.gz HFYWUIQEICXBHW-UWVGGRQHSA-N 1 0 184.283 1.043 40 0 ADABRO CCNc1c(F)cccc1C[NH3+] 82633236 167307648 /nfs/dbraw/zinc/30/76/48/167307648.db2.gz MCKGUFLXVRDGRW-UHFFFAOYSA-N 1 0 168.215 1.716 40 0 ADABRO CCNc1cc(SC)[nH+]c(N)n1 1669588 167308047 /nfs/dbraw/zinc/30/80/47/167308047.db2.gz HQYFUYAKABOZDR-UHFFFAOYSA-N 1 0 184.268 1.213 40 0 ADABRO CCNc1ccc([C@H]2CCC[NH2+]2)cn1 72213059 167309201 /nfs/dbraw/zinc/30/92/01/167309201.db2.gz YZVYFPXOVIIJKP-SNVBAGLBSA-N 1 0 191.278 1.938 40 0 ADABRO CCNc1ccc([C@@H]2CCC[NH2+]2)cn1 72213058 167309347 /nfs/dbraw/zinc/30/93/47/167309347.db2.gz YZVYFPXOVIIJKP-JTQLQIEISA-N 1 0 191.278 1.938 40 0 ADABRO CCNc1cccc(N)[nH+]1 82707700 167310533 /nfs/dbraw/zinc/31/05/33/167310533.db2.gz FOOSOMFTVJALBG-UHFFFAOYSA-N 1 0 137.186 1.096 40 0 ADABRO CC[N@@H+]1CCC[C@@H]1c1cccnc1N 72212409 167208726 /nfs/dbraw/zinc/20/87/26/167208726.db2.gz NRERQULMBXJHAV-SNVBAGLBSA-N 1 0 191.278 1.821 40 0 ADABRO CCN1CCC[C@H]1C[NH2+]CCC1CC1 83926321 167208850 /nfs/dbraw/zinc/20/88/50/167208850.db2.gz MXMFIAKXDDLXBJ-LBPRGKRZSA-N 1 0 196.338 1.860 40 0 ADABRO CCNc1nc(NCC)c(N)c(C)[nH+]1 330504 167312435 /nfs/dbraw/zinc/31/24/35/167312435.db2.gz PZUQXJRSPYQDCE-UHFFFAOYSA-N 1 0 195.270 1.231 40 0 ADABRO CCNc1ncc(C[NH2+]C(C)C)cn1 62717558 167313304 /nfs/dbraw/zinc/31/33/04/167313304.db2.gz TYWYYQUMOAAFMV-UHFFFAOYSA-N 1 0 194.282 1.406 40 0 ADABRO CCNc1ncc(C[NH2+]C2CC2)cn1 62717550 167314431 /nfs/dbraw/zinc/31/44/31/167314431.db2.gz UMZRPPRYNYUXTK-UHFFFAOYSA-N 1 0 192.266 1.160 40 0 ADABRO CCOC(=[NH2+])N1CCCCC1 4783437 167318627 /nfs/dbraw/zinc/31/86/27/167318627.db2.gz FFCFTYZBHRAEAA-UHFFFAOYSA-N 1 0 156.229 1.444 40 0 ADABRO CCOC(=O)/C=C\C[C@@H]1CC[NH2+]C1 17142759 167320332 /nfs/dbraw/zinc/32/03/32/167320332.db2.gz RNAPCRTYIYFCDX-AZVKUDOFSA-N 1 0 183.251 1.105 40 0 ADABRO CCOC(=O)/C=C/C[C@@H]1CC[NH2+]C1 1590789 167320417 /nfs/dbraw/zinc/32/04/17/167320417.db2.gz RNAPCRTYIYFCDX-HYYFJVDXSA-N 1 0 183.251 1.105 40 0 ADABRO CCOC(=O)/C=C/SCCC[NH3+] 1623396 167320961 /nfs/dbraw/zinc/32/09/61/167320961.db2.gz JSBUFTQFXKEJPJ-QPJJXVBHSA-N 1 0 189.280 1.145 40 0 ADABRO CCOC(=O)/C=C\C[C@H]1CC[NH2+]C1 17142760 167321054 /nfs/dbraw/zinc/32/10/54/167321054.db2.gz RNAPCRTYIYFCDX-LVCFMKKZSA-N 1 0 183.251 1.105 40 0 ADABRO CCOC(=O)/C=C/C[C@H]1CC[NH2+]C1 1590787 167321362 /nfs/dbraw/zinc/32/13/62/167321362.db2.gz RNAPCRTYIYFCDX-SGRBOOSSSA-N 1 0 183.251 1.105 40 0 ADABRO CCOC(=O)/C=C\SCCC[NH3+] 16982295 167321590 /nfs/dbraw/zinc/32/15/90/167321590.db2.gz JSBUFTQFXKEJPJ-DAXSKMNVSA-N 1 0 189.280 1.145 40 0 ADABRO CCOC(=O)/C=C\c1c[nH+]ccc1N 12359547 167322126 /nfs/dbraw/zinc/32/21/26/167322126.db2.gz LYGPATUMODNSAM-ARJAWSKDSA-N 1 0 192.218 1.240 40 0 ADABRO CCOC(=O)C12CCC([NH3+])(CC1)C2 59791008 167323999 /nfs/dbraw/zinc/32/39/99/167323999.db2.gz FEGZEXYWYWRXTQ-UHFFFAOYSA-N 1 0 183.251 1.211 40 0 ADABRO CCOC(=O)C1(C)CC[NH+](C)CC1 85210667 167324640 /nfs/dbraw/zinc/32/46/40/167324640.db2.gz NJWOTEINRCWFRZ-UHFFFAOYSA-N 1 0 185.267 1.281 40 0 ADABRO CCOC(=O)C1([NH3+])CCCCCC1 26896448 167324931 /nfs/dbraw/zinc/32/49/31/167324931.db2.gz RNZGEDAFTBEBEN-UHFFFAOYSA-N 1 0 185.267 1.601 40 0 ADABRO CCOC(=O)C1C[C@@H]2CCC[C@H](C1)[NH2+]2 95933025 167326630 /nfs/dbraw/zinc/32/66/30/167326630.db2.gz DETHQVZHERPHHS-PBINXNQUSA-N 1 0 197.278 1.470 40 0 ADABRO CCOC(=O)CC1([NH2+]C)CCCC1 72210252 167329112 /nfs/dbraw/zinc/32/91/12/167329112.db2.gz YMADOBUQDGLFNH-UHFFFAOYSA-N 1 0 185.267 1.472 40 0 ADABRO CCOC(=O)CC(C)(C)[NH+]1CCCC1 70823566 167329168 /nfs/dbraw/zinc/32/91/68/167329168.db2.gz IFYPCYQRESCMMY-UHFFFAOYSA-N 1 0 199.294 1.814 40 0 ADABRO CCOC(=O)CC[NH+]1CCCCCC1 4261966 167329213 /nfs/dbraw/zinc/32/92/13/167329213.db2.gz PMJXFMISXSNVBR-UHFFFAOYSA-N 1 0 199.294 1.816 40 0 ADABRO CCOC(=O)CC[N@@H+]1CCCC[C@@H]1C 36984788 167329272 /nfs/dbraw/zinc/32/92/72/167329272.db2.gz OZGAEBADGHDAGQ-JTQLQIEISA-N 1 0 199.294 1.814 40 0 ADABRO CCOC(=O)CC1([NH+](C)C)CCCC1 70823678 167329338 /nfs/dbraw/zinc/32/93/38/167329338.db2.gz WVVJLDWLEUHUGJ-UHFFFAOYSA-N 1 0 199.294 1.814 40 0 ADABRO CCOC(=O)CC[N@H+]1CC=CCC1 1581086 167329774 /nfs/dbraw/zinc/32/97/74/167329774.db2.gz BHQMWVVXYAUIRH-UHFFFAOYSA-N 1 0 183.251 1.202 40 0 ADABRO CCOC(=O)CC[NH2+][C@@H](C)C(C)C 36667587 167329835 /nfs/dbraw/zinc/32/98/35/167329835.db2.gz BJAGPRKXYHDIRL-VIFPVBQESA-N 1 0 187.283 1.574 40 0 ADABRO CCOC(=O)CC(C)(C)[NH2+]C1CC1 72210234 167330030 /nfs/dbraw/zinc/33/00/30/167330030.db2.gz HTEYHHGUDNPRNZ-UHFFFAOYSA-N 1 0 185.267 1.470 40 0 ADABRO CCOC(=O)CC[NH2+]CCC(C)C 36984829 167330080 /nfs/dbraw/zinc/33/00/80/167330080.db2.gz FPDUJZVBGBNATG-UHFFFAOYSA-N 1 0 187.283 1.575 40 0 ADABRO CCOC(=O)CC[NH+]1CCC(C)CC1 36667838 167330371 /nfs/dbraw/zinc/33/03/71/167330371.db2.gz PHQZPSKJLPSKOF-UHFFFAOYSA-N 1 0 199.294 1.672 40 0 ADABRO CCOC(=O)CCCCC[NH+](C)C 39435803 167330510 /nfs/dbraw/zinc/33/05/10/167330510.db2.gz MLRLKCCSQCCSED-UHFFFAOYSA-N 1 0 187.283 1.672 40 0 ADABRO CCOC(=O)CC[NH+](CC)CC 1684194 167330681 /nfs/dbraw/zinc/33/06/81/167330681.db2.gz QDISKADULUYVBM-UHFFFAOYSA-N 1 0 173.256 1.281 40 0 ADABRO CCOC(=O)CC[N@@H+]1CCCC[C@H]1C 36984789 167331138 /nfs/dbraw/zinc/33/11/38/167331138.db2.gz OZGAEBADGHDAGQ-SNVBAGLBSA-N 1 0 199.294 1.814 40 0 ADABRO CCOC(=O)CC1CCC([NH3+])CC1 5458209 167331273 /nfs/dbraw/zinc/33/12/73/167331273.db2.gz SBVCDGKSVSHGFL-UHFFFAOYSA-N 1 0 185.267 1.457 40 0 in-vitro ADABRO CCOC(=O)CC[NH2+][C@H](C)C(C)C 36667589 167331290 /nfs/dbraw/zinc/33/12/90/167331290.db2.gz BJAGPRKXYHDIRL-SECBINFHSA-N 1 0 187.283 1.574 40 0 ADABRO CCOC(=O)CC(C)(C)[NH+](C)C 70824119 167331294 /nfs/dbraw/zinc/33/12/94/167331294.db2.gz DPSJUWDCEFVMSX-UHFFFAOYSA-N 1 0 173.256 1.280 40 0 ADABRO CCOC(=O)CC[NH2+]CC(C)C 36984837 167331368 /nfs/dbraw/zinc/33/13/68/167331368.db2.gz YELJLLUGJXLXKK-UHFFFAOYSA-N 1 0 173.256 1.185 40 0 ADABRO CCOC(=O)CC[NH2+]C(CC)CC 36667823 167331457 /nfs/dbraw/zinc/33/14/57/167331457.db2.gz MPMCFOCYJNYWRV-UHFFFAOYSA-N 1 0 187.283 1.718 40 0 ADABRO CCOC(=O)CC[C@@H]1CCC[C@H]([NH3+])C1 5458276 167332476 /nfs/dbraw/zinc/33/24/76/167332476.db2.gz MPLVYVJEPFLIGV-UWVGGRQHSA-N 1 0 199.294 1.847 40 0 ADABRO CCOC(=O)CC[C@H]1CCC[C@H]([NH3+])C1 5458291 167332923 /nfs/dbraw/zinc/33/29/23/167332923.db2.gz MPLVYVJEPFLIGV-ZJUUUORDSA-N 1 0 199.294 1.847 40 0 ADABRO CCOC(=O)CC[C@@H]1CCC[C@@H]([NH3+])C1 5458284 167333083 /nfs/dbraw/zinc/33/30/83/167333083.db2.gz MPLVYVJEPFLIGV-VHSXEESVSA-N 1 0 199.294 1.847 40 0 ADABRO CCOC(=O)CC[C@H]1CCC[C@@H]([NH3+])C1 5458300 167334143 /nfs/dbraw/zinc/33/41/43/167334143.db2.gz MPLVYVJEPFLIGV-NXEZZACHSA-N 1 0 199.294 1.847 40 0 ADABRO CCOC(=O)C[C@@H]1CC[NH2+]C(C)(C)C1 95348291 167336816 /nfs/dbraw/zinc/33/68/16/167336816.db2.gz SGILKPHSUNQHAV-VIFPVBQESA-N 1 0 199.294 1.718 40 0 in-vitro ADABRO CCOC(=O)C[C@H](C(C)C)[NH+](C)C 70823752 167337044 /nfs/dbraw/zinc/33/70/44/167337044.db2.gz MPIFFNRJDPOKTM-SECBINFHSA-N 1 0 187.283 1.526 40 0 ADABRO CCOC(=O)C[C@H]([NH2+]C)C(C)C 72210511 167337075 /nfs/dbraw/zinc/33/70/75/167337075.db2.gz ZHVDKWCVSPUNSH-QMMMGPOBSA-N 1 0 173.256 1.184 40 0 ADABRO CCOC(=O)C[C@@](C)(CC)[NH+](C)C 70823819 167337089 /nfs/dbraw/zinc/33/70/89/167337089.db2.gz SYTUGDFXYXMKAE-SNVBAGLBSA-N 1 0 187.283 1.670 40 0 ADABRO CCOC(=O)C[C@H]([NH2+]C1CC1)C(C)C 72210517 167337126 /nfs/dbraw/zinc/33/71/26/167337126.db2.gz KANCTFDYYMBFAR-JTQLQIEISA-N 1 0 199.294 1.716 40 0 ADABRO CCOC(=O)C[C@](C)(CC)[NH+](C)C 70823815 167337446 /nfs/dbraw/zinc/33/74/46/167337446.db2.gz SYTUGDFXYXMKAE-JTQLQIEISA-N 1 0 187.283 1.670 40 0 ADABRO CCOC(=O)C[C@H]1CC[NH2+]C(C)(C)C1 95348292 167337513 /nfs/dbraw/zinc/33/75/13/167337513.db2.gz SGILKPHSUNQHAV-SECBINFHSA-N 1 0 199.294 1.718 40 0 in-vitro ADABRO CCOC(=O)C[C@@](C)(CC)[NH2+]C 72210257 167337813 /nfs/dbraw/zinc/33/78/13/167337813.db2.gz QIJACALNAMDCTK-SECBINFHSA-N 1 0 173.256 1.328 40 0 ADABRO CCOC(=O)C[C@H]([NH3+])C1CCCCC1 26895761 167337816 /nfs/dbraw/zinc/33/78/16/167337816.db2.gz OPYRHFMTVLVICO-JTQLQIEISA-N 1 0 199.294 1.847 40 0 ADABRO CCOC(=O)C[C@@](C)(CC)[NH2+]C1CC1 72210245 167337870 /nfs/dbraw/zinc/33/78/70/167337870.db2.gz DGVSDRMDRXDREL-LLVKDONJSA-N 1 0 199.294 1.860 40 0 ADABRO CCOC(=O)C[C@](C)(CC)[NH2+]C 72210256 167337892 /nfs/dbraw/zinc/33/78/92/167337892.db2.gz QIJACALNAMDCTK-VIFPVBQESA-N 1 0 173.256 1.328 40 0 ADABRO CCOC(=O)C[C@](C)(CC)[NH2+]C1CC1 72210244 167337934 /nfs/dbraw/zinc/33/79/34/167337934.db2.gz DGVSDRMDRXDREL-NSHDSACASA-N 1 0 199.294 1.860 40 0 ADABRO CCOC(=O)NCC[NH+](CC)CC 1628322 167343460 /nfs/dbraw/zinc/34/34/60/167343460.db2.gz IJJMMIGSRYGMEJ-UHFFFAOYSA-N 1 0 188.271 1.074 40 0 ADABRO CCOC(=O)[C@@H](C)C[NH+](CC)CC 40571958 167344870 /nfs/dbraw/zinc/34/48/70/167344870.db2.gz ULZWWRPKCFLCNU-VIFPVBQESA-N 1 0 187.283 1.527 40 0 ADABRO CCOC(=O)O[C@H]1C[NH+]2CCC1CC2 2016994 167344908 /nfs/dbraw/zinc/34/49/08/167344908.db2.gz AEHHEWLGTKWBQI-VIFPVBQESA-N 1 0 199.250 1.254 40 0 ADABRO CCOC(=O)[C@@H](C)C[NH+]1CCCC1 40571961 167345027 /nfs/dbraw/zinc/34/50/27/167345027.db2.gz ZTPCGCDBGYYBLR-VIFPVBQESA-N 1 0 185.267 1.281 40 0 ADABRO CCOC(=O)[C@@H](C)C[NH+]1CCCCC1 39269675 167345274 /nfs/dbraw/zinc/34/52/74/167345274.db2.gz CYGKNLDPSKOOEX-JTQLQIEISA-N 1 0 199.294 1.672 40 0 ADABRO CCOC(=O)O[C@@H]1C[NH+]2CCC1CC2 2016995 167346280 /nfs/dbraw/zinc/34/62/80/167346280.db2.gz AEHHEWLGTKWBQI-SECBINFHSA-N 1 0 199.250 1.254 40 0 ADABRO CCOC(=O)[C@@H]([NH3+])C1CCCC1 20284291 167346771 /nfs/dbraw/zinc/34/67/71/167346771.db2.gz QIHMFSRVNXGXQC-QMMMGPOBSA-N 1 0 171.240 1.067 40 0 ADABRO CCOC(=O)[C@@H](C)[NH+](CC)CC 8729443 167348969 /nfs/dbraw/zinc/34/89/69/167348969.db2.gz LLPAFEBSSXDCES-MRVPVSSYSA-N 1 0 173.256 1.280 40 0 ADABRO CCOC(=O)[C@@H]1CCC(C)(C)[NH2+]1 91351840 167350645 /nfs/dbraw/zinc/35/06/45/167350645.db2.gz RRKDHIUQWPMHDL-ZETCQYMHSA-N 1 0 171.240 1.080 40 0 ADABRO CCOC(=O)[C@@H]1CCC[N@H+](C)[C@H]1C 242687460 167352275 /nfs/dbraw/zinc/35/22/75/167352275.db2.gz UGUPQQZGDKKUFB-DTWKUNHWSA-N 1 0 185.267 1.280 40 0 ADABRO CCOC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2[NH2+]1 26516698 167353052 /nfs/dbraw/zinc/35/30/52/167353052.db2.gz ULGUQTOELKSOAJ-UTLUCORTSA-N 1 0 197.278 1.470 40 0 ADABRO CCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2[NH2+]1 39386461 167353218 /nfs/dbraw/zinc/35/32/18/167353218.db2.gz ULGUQTOELKSOAJ-BBBLOLIVSA-N 1 0 197.278 1.470 40 0 ADABRO CCOC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2[NH2+]1 82055413 167354221 /nfs/dbraw/zinc/35/42/21/167354221.db2.gz ULGUQTOELKSOAJ-AEJSXWLSSA-N 1 0 197.278 1.470 40 0 ADABRO CCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1 21986550 167354288 /nfs/dbraw/zinc/35/42/88/167354288.db2.gz ULGUQTOELKSOAJ-GUBZILKMSA-N 1 0 197.278 1.470 40 0 ADABRO CCOC(=O)[C@@H]1C[C@H](C(C)C)C[NH2+]1 4203184 167354693 /nfs/dbraw/zinc/35/46/93/167354693.db2.gz IQIGUCBDHOIOTR-IUCAKERBSA-N 1 0 185.267 1.184 40 0 ADABRO CCOC(=O)[C@@H]1C[C@@H](C(C)C)C[NH2+]1 4203186 167355312 /nfs/dbraw/zinc/35/53/12/167355312.db2.gz IQIGUCBDHOIOTR-BDAKNGLRSA-N 1 0 185.267 1.184 40 0 ADABRO CCOC(=O)[C@H](C)C[NH+](CC)CC 40571955 167356544 /nfs/dbraw/zinc/35/65/44/167356544.db2.gz ULZWWRPKCFLCNU-SECBINFHSA-N 1 0 187.283 1.527 40 0 ADABRO CCOC(=O)[C@H](C)[NH+](CC)CC 8729442 167356872 /nfs/dbraw/zinc/35/68/72/167356872.db2.gz LLPAFEBSSXDCES-QMMMGPOBSA-N 1 0 173.256 1.280 40 0 ADABRO CCOC(=O)[C@H](C)C[NH+]1CCCC1 40571964 167357268 /nfs/dbraw/zinc/35/72/68/167357268.db2.gz ZTPCGCDBGYYBLR-SECBINFHSA-N 1 0 185.267 1.281 40 0 ADABRO CCOC(=O)[C@H]([NH3+])C1CCCC1 50499190 167359489 /nfs/dbraw/zinc/35/94/89/167359489.db2.gz QIHMFSRVNXGXQC-MRVPVSSYSA-N 1 0 171.240 1.067 40 0 ADABRO CCOC(=O)[C@H]1CCC[N@H+](C)[C@H]1C 242687461 167361458 /nfs/dbraw/zinc/36/14/58/167361458.db2.gz UGUPQQZGDKKUFB-IUCAKERBSA-N 1 0 185.267 1.280 40 0 ADABRO CCOC(=O)[C@H]1CCC(C)(C)[NH2+]1 91351841 167361754 /nfs/dbraw/zinc/36/17/54/167361754.db2.gz RRKDHIUQWPMHDL-SSDOTTSWSA-N 1 0 171.240 1.080 40 0 ADABRO CCOC(=O)[C@H]1[NH2+][C@@H]2C[C@H]1[C@@H](C)[C@@H]2C 169805946 167363622 /nfs/dbraw/zinc/36/36/22/167363622.db2.gz NCQBBQBCRMIZJB-WLRJLXCNSA-N 1 0 197.278 1.182 40 0 ADABRO CCOC(=O)[C@H]1C[C@@H](C(C)C)C[NH2+]1 4203187 167363822 /nfs/dbraw/zinc/36/38/22/167363822.db2.gz IQIGUCBDHOIOTR-RKDXNWHRSA-N 1 0 185.267 1.184 40 0 ADABRO CCOC(=O)[C@H]1C[C@H](C(C)C)C[NH2+]1 4203185 167363854 /nfs/dbraw/zinc/36/38/54/167363854.db2.gz IQIGUCBDHOIOTR-DTWKUNHWSA-N 1 0 185.267 1.184 40 0 ADABRO CCOC(=O)[C@H]1[NH2+][C@H]2C[C@@H]1[C@@H](C)[C@@H]2C 169805945 167364695 /nfs/dbraw/zinc/36/46/95/167364695.db2.gz NCQBBQBCRMIZJB-CIQUZCHMSA-N 1 0 197.278 1.182 40 0 ADABRO CCOC(=O)[C@H]1C[C@@H]2CCC[C@@H](C2)N1 26893132 167364816 /nfs/dbraw/zinc/36/48/16/167364816.db2.gz WAWURSGXKMSXAM-KXUCPTDWSA-N 1 0 197.278 1.470 40 0 ADABRO CCOC(=O)c1cc(C[NH3+])cnc1C 96529551 167368292 /nfs/dbraw/zinc/36/82/92/167368292.db2.gz JCKRGNAOKQDIIE-UHFFFAOYSA-N 1 0 194.234 1.025 40 0 ADABRO CCOC(=O)c1cc2c(o1)CC[NH2+]C2 96510409 167368953 /nfs/dbraw/zinc/36/89/53/167368953.db2.gz GKNHYQWKBQSZRS-UHFFFAOYSA-N 1 0 195.218 1.102 40 0 ADABRO CCOC(=O)c1ccc(C(N)=[NH2+])cc1 1706265 167369906 /nfs/dbraw/zinc/36/99/06/167369906.db2.gz SEBINEYTXBJXOB-UHFFFAOYSA-N 1 0 192.218 1.147 40 0 ADABRO CCOC(=O)c1ccc(CC[NH3+])cc1 19722324 167371722 /nfs/dbraw/zinc/37/17/22/167371722.db2.gz RBLUWLZGAZETKS-UHFFFAOYSA-N 1 0 193.246 1.365 40 0 ADABRO CCOC(=O)c1ccc2c[nH+]cn2c1 82046769 167372743 /nfs/dbraw/zinc/37/27/43/167372743.db2.gz UXHYSOWAFBBJEK-UHFFFAOYSA-N 1 0 190.202 1.511 40 0 ADABRO CCOC(=O)c1csc(C[NH3+])c1 89229047 167376309 /nfs/dbraw/zinc/37/63/09/167376309.db2.gz SHZGRQAZWXJRKY-UHFFFAOYSA-N 1 0 185.248 1.384 40 0 ADABRO CCOC1(CC)CC[NH2+]CC1 85400377 167379256 /nfs/dbraw/zinc/37/92/56/167379256.db2.gz KEDWCKFRRHKGSF-UHFFFAOYSA-N 1 0 157.257 1.555 40 0 ADABRO CCOC1(C[NH3+])CCC(C)CC1 50481984 167379483 /nfs/dbraw/zinc/37/94/83/167379483.db2.gz NVCUGHTVZLCHKM-UHFFFAOYSA-N 1 0 171.284 1.931 40 0 ADABRO CCOC(CCC[NH2+]C)OCC 22062568 167380094 /nfs/dbraw/zinc/38/00/94/167380094.db2.gz PUDDNHSIGUYGOH-UHFFFAOYSA-N 1 0 175.272 1.385 40 0 in-vitro ADABRO CCOC1(C[NH2+]C)CCCC1 50482115 167381108 /nfs/dbraw/zinc/38/11/08/167381108.db2.gz XPAJSMLZWVNHGU-UHFFFAOYSA-N 1 0 157.257 1.555 40 0 ADABRO CCOC1(C(C)C)CC[NH2+]CC1 96509815 167381146 /nfs/dbraw/zinc/38/11/46/167381146.db2.gz HEXDUCRCJQQSED-UHFFFAOYSA-N 1 0 171.284 1.801 40 0 ADABRO CCOC1CC2(CC[NH2+]CC2)C1 96075160 167382788 /nfs/dbraw/zinc/38/27/88/167382788.db2.gz BLYGQTFVAMKJTE-UHFFFAOYSA-N 1 0 169.268 1.555 40 0 ADABRO CCOCC1(C[NH3+])CC2(CC2)C1 96526979 167384556 /nfs/dbraw/zinc/38/45/56/167384556.db2.gz AKYGWKSJOJZSGK-UHFFFAOYSA-N 1 0 169.268 1.542 40 0 ADABRO CCOCC1(C[NH2+]C2CC2)CCC1 96515660 167384785 /nfs/dbraw/zinc/38/47/85/167384785.db2.gz UALWKZRPEVDFPB-UHFFFAOYSA-N 1 0 183.295 1.945 40 0 ADABRO CCOCC1(C[NH2+]C)CCC1 96515656 167385539 /nfs/dbraw/zinc/38/55/39/167385539.db2.gz KTJOBGJCDSUGCV-UHFFFAOYSA-N 1 0 157.257 1.413 40 0 ADABRO CCOCCC[NH2+]Cc1ccncc1 6870188 167385964 /nfs/dbraw/zinc/38/59/64/167385964.db2.gz YHWAQEWYRRFTNV-UHFFFAOYSA-N 1 0 194.278 1.598 40 0 ADABRO CCOCCCC(C)(C)C[NH3+] 1654088 167386380 /nfs/dbraw/zinc/38/63/80/167386380.db2.gz VDWHQFRBLBNXKQ-UHFFFAOYSA-N 1 0 159.273 1.788 40 0 ADABRO CCOCCC[NH2+]CC1CCC1 72226307 167386876 /nfs/dbraw/zinc/38/68/76/167386876.db2.gz GMIWJKXZAALWLQ-UHFFFAOYSA-N 1 0 171.284 1.803 40 0 ADABRO CCOCC[NH2+]Cc1cccn1C 50595193 167387327 /nfs/dbraw/zinc/38/73/27/167387327.db2.gz JRESGSRANJLQIM-UHFFFAOYSA-N 1 0 182.267 1.151 40 0 ADABRO CCOCC[NH+](CC)CC 5453524 167387704 /nfs/dbraw/zinc/38/77/04/167387704.db2.gz IYFPJGYLQRTWNR-UHFFFAOYSA-N 1 0 145.246 1.365 40 0 ADABRO CCOCC[NH2+]CC1CCOCC1 52172136 167389811 /nfs/dbraw/zinc/38/98/11/167389811.db2.gz JHBWVINHTXYGMG-UHFFFAOYSA-N 1 0 187.283 1.039 40 0 ADABRO CCOCC[NH2+]Cc1cncs1 54770553 167389955 /nfs/dbraw/zinc/38/99/55/167389955.db2.gz WWTJKNIYDAJZDP-UHFFFAOYSA-N 1 0 186.280 1.269 40 0 ADABRO CCOCCO[C@H]1C[NH2+][C@@H](CC)C1 217861315 167391024 /nfs/dbraw/zinc/39/10/24/167391024.db2.gz XQQRNAJGNSPZLQ-VHSXEESVSA-N 1 0 187.283 1.180 40 0 ADABRO CCOCCNc1[nH+]cc(C)cc1N 85425367 167391044 /nfs/dbraw/zinc/39/10/44/167391044.db2.gz PXJAONHZHFFFPB-UHFFFAOYSA-N 1 0 195.266 1.421 40 0 ADABRO CCOCC[NH2+][C@H]1CCCSC1 61573338 167391125 /nfs/dbraw/zinc/39/11/25/167391125.db2.gz BDXCLEPCKUAZNR-VIFPVBQESA-N 1 0 189.324 1.508 40 0 ADABRO CCOCC[NH2+][C@@H]1CCCSC1 61573336 167392170 /nfs/dbraw/zinc/39/21/70/167392170.db2.gz BDXCLEPCKUAZNR-SECBINFHSA-N 1 0 189.324 1.508 40 0 ADABRO CCOCCO[C@@H]1C[NH2+][C@@H](CC)C1 217861244 167392269 /nfs/dbraw/zinc/39/22/69/167392269.db2.gz XQQRNAJGNSPZLQ-UWVGGRQHSA-N 1 0 187.283 1.180 40 0 ADABRO CCOCCO[C@@H]1C[NH2+][C@H](CC)C1 217861389 167392358 /nfs/dbraw/zinc/39/23/58/167392358.db2.gz XQQRNAJGNSPZLQ-ZJUUUORDSA-N 1 0 187.283 1.180 40 0 ADABRO CCOCC[NH2+][C@@H](C)c1cnn(C)c1 44496040 167392692 /nfs/dbraw/zinc/39/26/92/167392692.db2.gz LPWXYMMHFJCBOZ-VIFPVBQESA-N 1 0 197.282 1.107 40 0 ADABRO CCOCCO[C@H]1C[NH2+][C@H](CC)C1 217861473 167392857 /nfs/dbraw/zinc/39/28/57/167392857.db2.gz XQQRNAJGNSPZLQ-NXEZZACHSA-N 1 0 187.283 1.180 40 0 ADABRO CCOC[NH+]1CCCCC1 1603049 167394958 /nfs/dbraw/zinc/39/49/58/167394958.db2.gz IHQZMTASTVTDLX-UHFFFAOYSA-N 1 0 143.230 1.466 40 0 ADABRO CCOC[C@H]1[NH2+]CCc2sccc21 96526584 167397081 /nfs/dbraw/zinc/39/70/81/167397081.db2.gz WKDOFNCHMIVVEQ-SECBINFHSA-N 1 0 197.303 1.971 40 0 ADABRO CCOC[C@@H]1[NH2+]CCc2sccc21 96526586 167397859 /nfs/dbraw/zinc/39/78/59/167397859.db2.gz WKDOFNCHMIVVEQ-VIFPVBQESA-N 1 0 197.303 1.971 40 0 ADABRO CCOC[C@@]12CCC[C@@H]1C[NH2+]C2 306142439 167397885 /nfs/dbraw/zinc/39/78/85/167397885.db2.gz WZIPTACFMLHFQY-ZJUUUORDSA-N 1 0 169.268 1.413 40 0 ADABRO CCO[PH+](N(C)C)N(C)C 1728458 167399204 /nfs/dbraw/zinc/39/92/04/167399204.db2.gz CMCMBIRWWIKAGG-UHFFFAOYSA-N 1 0 164.189 1.373 40 0 ADABRO CCO[C@@H](CC)[C@H]1CCC[NH2+]C1 72207897 167401589 /nfs/dbraw/zinc/40/15/89/167401589.db2.gz DKOWFUDVCDBQDE-UWVGGRQHSA-N 1 0 171.284 1.801 40 0 ADABRO CCO[C@@H](C[NH2+]C)c1ccccc1 50481994 167402493 /nfs/dbraw/zinc/40/24/93/167402493.db2.gz LKMHWEVDOOCYPV-NSHDSACASA-N 1 0 179.263 1.984 40 0 ADABRO CCO[C@@H](C[NH3+])c1cccc(OC)c1 43029178 167402623 /nfs/dbraw/zinc/40/26/23/167402623.db2.gz MZYKODQKQQGHBI-NSHDSACASA-N 1 0 195.262 1.732 40 0 ADABRO CCO[C@@H]([C@H](C)[NH3+])C(F)(F)F 1666955 167402803 /nfs/dbraw/zinc/40/28/03/167402803.db2.gz MBIREWWURCGLRH-WHFBIAKZSA-N 1 0 171.162 1.301 40 0 ADABRO CCO[C@@H](CC)[C@@H]1CCC[NH2+]C1 72207895 167402813 /nfs/dbraw/zinc/40/28/13/167402813.db2.gz DKOWFUDVCDBQDE-ZJUUUORDSA-N 1 0 171.284 1.801 40 0 ADABRO CCO[C@@]1(C[NH3+])CCC[C@H](C)C1 50503585 167404174 /nfs/dbraw/zinc/40/41/74/167404174.db2.gz ORXFGKNQIWDVLJ-UWVGGRQHSA-N 1 0 171.284 1.931 40 0 ADABRO CCO[C@@H]1C[C@@H]([NH2+]C)C1(C)C 68577262 167404496 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/nfs/dbraw/zinc/69/30/45/167693045.db2.gz SALSSHTYKJPVRK-YUMQZZPRSA-N 1 0 127.231 1.642 40 0 ADABRO CC[C@H]1COC(CC)(CC)[NH2+]1 1716757 167696825 /nfs/dbraw/zinc/69/68/25/167696825.db2.gz PUEKHJIFVZMRKA-QMMMGPOBSA-N 1 0 157.257 1.901 40 0 ADABRO CC[C@H]1C[C@@H](OCCF)C[NH2+]1 217867814 167697290 /nfs/dbraw/zinc/69/72/90/167697290.db2.gz BRRBGJQJLGQAHL-JGVFFNPUSA-N 1 0 161.220 1.113 40 0 ADABRO CC[C@H]1Cc2[nH]ccc2C[NH2+]1 223713061 167698150 /nfs/dbraw/zinc/69/81/50/167698150.db2.gz LWYBGWCICSYQOI-QMMMGPOBSA-N 1 0 150.225 1.439 40 0 ADABRO CC[C@]1(C)[NH2+]C(C)(C)CO1 1716851 167710549 /nfs/dbraw/zinc/71/05/49/167710549.db2.gz NMKCJTAVABMDAW-MRVPVSSYSA-N 1 0 143.230 1.511 40 0 ADABRO CC[O+](CC)CC 1720499 167712114 /nfs/dbraw/zinc/71/21/14/167712114.db2.gz DWCSXQCXXITVKE-UHFFFAOYSA-N 1 0 103.185 1.598 40 0 ADABRO CCc1ccc([C@H]([NH3+])CCO)cc1 2530239 167741556 /nfs/dbraw/zinc/74/15/56/167741556.db2.gz MGRRVHFTVLLDIU-LLVKDONJSA-N 1 0 179.263 1.631 40 0 ADABRO CCc1ccc([C@@H](O)C[NH3+])s1 55027134 167742121 /nfs/dbraw/zinc/74/21/21/167742121.db2.gz IIGAIKUTHZRAMP-ZETCQYMHSA-N 1 0 171.265 1.303 40 0 ADABRO CCc1ccc2c(c1)C[C@@H](C[NH3+])O2 20221782 167745749 /nfs/dbraw/zinc/74/57/49/167745749.db2.gz PGPHIWLIOBBUIA-JTQLQIEISA-N 1 0 177.247 1.511 40 0 ADABRO CCc1cccc(C(N)=[NH2+])c1 116876916 167747753 /nfs/dbraw/zinc/74/77/53/167747753.db2.gz GSUXLJRJSVMQEN-UHFFFAOYSA-N 1 0 148.209 1.533 40 0 ADABRO CCc1ccccc1C[NH2+]C 52199967 167753290 /nfs/dbraw/zinc/75/32/90/167753290.db2.gz BOQYKQZXQCRAGN-UHFFFAOYSA-N 1 0 149.237 1.968 40 0 ADABRO CCc1noc(C)c1[C@@H]1CCC[NH2+]1 12398247 167789607 /nfs/dbraw/zinc/78/96/07/167789607.db2.gz CALHICVWQHHBRQ-VIFPVBQESA-N 1 0 180.251 1.970 40 0 ADABRO CCn1c(C)cc(C[NH2+]C)c1C 72266574 167794192 /nfs/dbraw/zinc/79/41/92/167794192.db2.gz GBSKQRBFIUDLKB-UHFFFAOYSA-N 1 0 166.268 1.844 40 0 ADABRO CC[n+]1c2n(c3ccccc31)CCC2 1711787 167797705 /nfs/dbraw/zinc/79/77/05/167797705.db2.gz MDKCEHYXTQZSQD-UHFFFAOYSA-N 1 0 187.266 1.895 40 0 ADABRO CCn1cc(C[NH2+]CC2CC2)cn1 50539340 167799588 /nfs/dbraw/zinc/79/95/88/167799588.db2.gz SFXRPUQYDCRZIF-UHFFFAOYSA-N 1 0 179.267 1.403 40 0 ADABRO CCn1cc(C[C@@H](C)[NH3+])c(C)n1 72339744 167800113 /nfs/dbraw/zinc/80/01/13/167800113.db2.gz SQJVHGRZKMWHPG-SSDOTTSWSA-N 1 0 167.256 1.101 40 0 ADABRO CCn1ccc(C[NH2+]CCCOC)n1 256053464 167801818 /nfs/dbraw/zinc/80/18/18/167801818.db2.gz ROGZARCQBIHYEY-UHFFFAOYSA-N 1 0 197.282 1.029 40 0 ADABRO CCn1ccc([C@H](C)[NH3+])c1 78405744 167802108 /nfs/dbraw/zinc/80/21/08/167802108.db2.gz VWGANURTTXYNED-ZETCQYMHSA-N 1 0 138.214 1.528 40 0 ADABRO CCn1cc([C@H]2CCC[NH2+]2)cn1 12398272 167804009 /nfs/dbraw/zinc/80/40/09/167804009.db2.gz CTQQXOPQZPHQDW-SECBINFHSA-N 1 0 165.240 1.328 40 0 ADABRO CCn1cccc([C@@H]2CCC[NH2+]2)c1=O 96510360 167804231 /nfs/dbraw/zinc/80/42/31/167804231.db2.gz UHNCVHZWAZDURI-JTQLQIEISA-N 1 0 192.262 1.293 40 0 ADABRO CCn1ccc2cccc[n+]21 1703405 167805153 /nfs/dbraw/zinc/80/51/53/167805153.db2.gz BXJWZUJERRSZAW-UHFFFAOYSA-N 1 0 147.201 1.247 40 0 ADABRO CCn1cccc([C@H]2CCC[NH2+]2)c1=O 96510361 167805330 /nfs/dbraw/zinc/80/53/30/167805330.db2.gz UHNCVHZWAZDURI-SNVBAGLBSA-N 1 0 192.262 1.293 40 0 ADABRO CCn1ncc([C@@H](C)OCC[NH3+])c1C 72219909 167809008 /nfs/dbraw/zinc/80/90/08/167809008.db2.gz QAPSKXMWQMBIIY-SECBINFHSA-N 1 0 197.282 1.248 40 0 ADABRO CCn1nc(C)c([C@@H]2CCC[NH2+]2)c1C 217458126 167809907 /nfs/dbraw/zinc/80/99/07/167809907.db2.gz OWJVJDYZYPZIIQ-JTQLQIEISA-N 1 0 193.294 1.944 40 0 ADABRO CCn1nccc1C[NH2+]CC(C)C 69049586 167811283 /nfs/dbraw/zinc/81/12/83/167811283.db2.gz HVEVCRKQKUATII-UHFFFAOYSA-N 1 0 181.283 1.649 40 0 ADABRO C[NH+](C)CCC(=O)c1ccsc1 34161401 167831486 /nfs/dbraw/zinc/83/14/86/167831486.db2.gz DYYOWHYLIHNOQQ-UHFFFAOYSA-N 1 0 183.276 1.883 40 0 in-vitro ADABRO C[NH+](C)CC(C)(C)C(C)(C)O 2145373 167831712 /nfs/dbraw/zinc/83/17/12/167831712.db2.gz TXKLPOIQQOTOGT-UHFFFAOYSA-N 1 0 159.273 1.345 40 0 ADABRO C[NH+](C)CCCNC(=O)C1CCCC1 6125812 167833288 /nfs/dbraw/zinc/83/32/88/167833288.db2.gz SWMLOEJGJHSPTQ-UHFFFAOYSA-N 1 0 198.310 1.245 40 0 ADABRO C[NH+](C)C[C@H]1CCCCC12OCCO2 1675336 167842695 /nfs/dbraw/zinc/84/26/95/167842695.db2.gz XTCJUVWMRNKLCA-SNVBAGLBSA-N 1 0 199.294 1.481 40 0 ADABRO C[NH+](C)C[C@@H]1Cc2ccccc2N1 39410017 167843778 /nfs/dbraw/zinc/84/37/78/167843778.db2.gz BKLUTJRINYBTBC-JTQLQIEISA-N 1 0 176.263 1.585 40 0 ADABRO C[NH+](C)C[C@@H]1CCCC12OCCO2 4962008 167844077 /nfs/dbraw/zinc/84/40/77/167844077.db2.gz FXBMDHWZBNGLRH-VIFPVBQESA-N 1 0 185.267 1.091 40 0 ADABRO C[NH+](C)C[Si](C)(C)C 195184812 167845237 /nfs/dbraw/zinc/84/52/37/167845237.db2.gz OUSBZHYDUVVKHE-UHFFFAOYSA-N 1 0 131.295 1.425 40 0 ADABRO C[NH+](C)[C@@H]1C=CCCC1 4900991 167849470 /nfs/dbraw/zinc/84/94/70/167849470.db2.gz DKZZSDHFSZUPAX-MRVPVSSYSA-N 1 0 125.215 1.657 40 0 ADABRO C[NH+](C)[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1O 1563826 167852374 /nfs/dbraw/zinc/85/23/74/167852374.db2.gz HCZJSWAAMZSNNA-WYUUTHIRSA-N 1 0 197.322 1.878 40 0 ADABRO CN(C)[C@H](C[NH3+])Cc1ccccc1 19803026 167852568 /nfs/dbraw/zinc/85/25/68/167852568.db2.gz UNKNAPRNXOMOJQ-NSHDSACASA-N 1 0 178.279 1.118 40 0 in-vitro ADABRO C[NH+](C)[C@H](CO)c1ccc(F)cc1 41202286 167852739 /nfs/dbraw/zinc/85/27/39/167852739.db2.gz BGPYGDDJANPCPD-SNVBAGLBSA-N 1 0 183.226 1.421 40 0 ADABRO CN(C)c1cc[n+](C(F)F)cc1 44076486 167853920 /nfs/dbraw/zinc/85/39/20/167853920.db2.gz MMQSQJGXVZMCAW-UHFFFAOYSA-N 1 0 173.186 1.435 40 0 ADABRO CN(C)c1ccc([C@@H]2C[C@@H]2C[NH3+])cc1 41205108 167856003 /nfs/dbraw/zinc/85/60/03/167856003.db2.gz SYJXUXDOELPYGN-PWSUYJOCSA-N 1 0 190.290 1.815 40 0 ADABRO CN(C)c1ccc([C@H]2C[C@H]2[NH3+])cc1 32006947 167856040 /nfs/dbraw/zinc/85/60/40/167856040.db2.gz RFXSQJLTKLMDQG-GHMZBOCLSA-N 1 0 176.263 1.567 40 0 ADABRO CN(C)c1ccc([C@H]2C[C@@H]2[NH3+])cc1 32006944 167856435 /nfs/dbraw/zinc/85/64/35/167856435.db2.gz RFXSQJLTKLMDQG-MNOVXSKESA-N 1 0 176.263 1.567 40 0 ADABRO CN(C)c1ncccc1[C@@H]1CCC[NH2+]1 72212638 167860122 /nfs/dbraw/zinc/86/01/22/167860122.db2.gz XUJOKPRHHALHLL-JTQLQIEISA-N 1 0 191.278 1.572 40 0 ADABRO CN(CCC(N)=[NH2+])c1ccccc1 19488110 167873993 /nfs/dbraw/zinc/87/39/93/167873993.db2.gz IAOQEHBLZUMJIO-UHFFFAOYSA-N 1 0 177.251 1.449 40 0 ADABRO CN(CC[NH3+])Cc1ccc(Cl)nc1 34237761 167877109 /nfs/dbraw/zinc/87/71/09/167877109.db2.gz CTOKVOFHFNTSSF-UHFFFAOYSA-N 1 0 199.685 1.126 40 0 ADABRO CN(CC[NH3+])Cc1ccccc1F 37267997 167877326 /nfs/dbraw/zinc/87/73/26/167877326.db2.gz SXDQBWCYBLCQDD-UHFFFAOYSA-N 1 0 182.242 1.216 40 0 ADABRO CN1C(C)(C)C[N+](=O)C1(C)C 19204490 167898222 /nfs/dbraw/zinc/89/82/22/167898222.db2.gz UNPSXBKCCZEIRN-UHFFFAOYSA-N 1 0 156.229 1.028 40 0 ADABRO C[N@@H+]1CCC(=O)CC12CCC2 83268449 167901243 /nfs/dbraw/zinc/90/12/43/167901243.db2.gz QPZLIUFAQUHVCR-UHFFFAOYSA-N 1 0 153.225 1.204 40 0 ADABRO CN1CCC[N@H+](CC2CC2)CC1 96298948 167904249 /nfs/dbraw/zinc/90/42/49/167904249.db2.gz MPBRLPWMEMAWAQ-UHFFFAOYSA-N 1 0 168.284 1.034 40 0 ADABRO CN1CC[NH+]=C1Cc1ccccc1 1681375 167917733 /nfs/dbraw/zinc/91/77/33/167917733.db2.gz FGIHSZXDNYRAKQ-UHFFFAOYSA-N 1 0 174.247 1.573 40 0 ADABRO CN1C[C@@H]([NH3+])[C@H](c2cccc(F)c2)C1 82387231 167941148 /nfs/dbraw/zinc/94/11/48/167941148.db2.gz ZHLDVCKYPVWQCG-WDEREUQCSA-N 1 0 194.253 1.182 40 0 ADABRO CN1C[C@@H]([NH3+])[C@H](c2ccccc2F)C1 74246423 167941315 /nfs/dbraw/zinc/94/13/15/167941315.db2.gz JPMWRIXZFMEUJC-GXSJLCMTSA-N 1 0 194.253 1.182 40 0 ADABRO CNC(=[NH2+])c1cccc(C)c1 62994474 167949433 /nfs/dbraw/zinc/94/94/33/167949433.db2.gz BOWJQCTWYRBWTN-UHFFFAOYSA-N 1 0 148.209 1.540 40 0 ADABRO C[NH2+]C/C=C/c1cccs1 70453199 167981496 /nfs/dbraw/zinc/98/14/96/167981496.db2.gz ONYDRVPBCWWHTG-DUXPYHPUSA-N 1 0 153.250 1.981 40 0 ADABRO CN=C1N=[N+]2CCCC[C@]2(C)S1 5180962 167982885 /nfs/dbraw/zinc/98/28/85/167982885.db2.gz HTNSZGUEYYEYFG-QMMMGPOBSA-N 1 0 184.288 1.207 40 0 ADABRO C[NH2+]C1CN(Cc2ccccc2)C1 64033788 167983644 /nfs/dbraw/zinc/98/36/44/167983644.db2.gz YQKXKQBIHONSOW-UHFFFAOYSA-N 1 0 176.263 1.090 40 0 ADABRO CN=C1N=[N+]2CCCC[C@@]2(C)S1 1743364 167983668 /nfs/dbraw/zinc/98/36/68/167983668.db2.gz HTNSZGUEYYEYFG-MRVPVSSYSA-N 1 0 184.288 1.207 40 0 ADABRO C[NH2+]C12CCC(C(=O)OC)(CC1)CC2 39084330 167983783 /nfs/dbraw/zinc/98/37/83/167983783.db2.gz OHESPTXNJUPLHB-UHFFFAOYSA-N 1 0 197.278 1.472 40 0 ADABRO C[NH2+]CC(=O)N[C@H](C)c1ccccc1 19802455 167985850 /nfs/dbraw/zinc/98/58/50/167985850.db2.gz BLPSYJARWSOKDD-SECBINFHSA-N 1 0 192.262 1.083 40 0 ADABRO C[NH2+]CC(=O)Nc1ccc(C)c(C)c1 19422822 167988754 /nfs/dbraw/zinc/98/87/54/167988754.db2.gz RIZHOLWTYZKPNN-UHFFFAOYSA-N 1 0 192.262 1.461 40 0 ADABRO C[NH2+]CC1CCC2(CC1)OCCO2 84449464 167990455 /nfs/dbraw/zinc/99/04/55/167990455.db2.gz DMGVAWOVHARSJK-UHFFFAOYSA-N 1 0 185.267 1.139 40 0 ADABRO C[NH2+]CC/C=C\c1cccnc1 4707627 167990509 /nfs/dbraw/zinc/99/05/09/167990509.db2.gz JUOSGGQXEBBCJB-DJWKRKHSSA-N 1 0 162.236 1.704 40 0 in-vitro ADABRO C[NH2+]CC1C2CCC1CC2 23915204 167991071 /nfs/dbraw/zinc/99/10/71/167991071.db2.gz JTVYZPFXAUVWFV-UHFFFAOYSA-N 1 0 139.242 1.642 40 0 ADABRO C[NH2+]CCCC(=O)c1ccccc1 107125934 167992321 /nfs/dbraw/zinc/99/23/21/167992321.db2.gz FATHLVFIKNGZAA-UHFFFAOYSA-N 1 0 177.247 1.869 40 0 ADABRO C[NH2+]CCCc1cc(C)ccc1O 2026789 167993205 /nfs/dbraw/zinc/99/32/05/167993205.db2.gz YLSKEWIKKLHBCL-UHFFFAOYSA-N 1 0 179.263 1.853 40 0 ADABRO C[NH2+]CCCc1ccccc1OC 19785240 167993325 /nfs/dbraw/zinc/99/33/25/167993325.db2.gz UOEQYGTUWKHOCH-UHFFFAOYSA-N 1 0 179.263 1.847 40 0 ADABRO C[NH2+]CCC[C@@H](O)c1cccnc1 6027140 167993451 /nfs/dbraw/zinc/99/34/51/167993451.db2.gz HGDXAKRZPVKQSZ-SNVBAGLBSA-N 1 0 180.251 1.115 40 0 in-vitro ADABRO C[NH2+]CCCc1cccc(F)c1 52948942 167993941 /nfs/dbraw/zinc/99/39/41/167993941.db2.gz YZNBPEMJYWSHPD-UHFFFAOYSA-N 1 0 167.227 1.978 40 0 ADABRO C[NH2+]CCCc1cccnc1 40566970 167994393 /nfs/dbraw/zinc/99/43/93/167994393.db2.gz JTZNMBQMOLYDEZ-UHFFFAOYSA-N 1 0 150.225 1.234 40 0 ADABRO C[NH2+]CCSc1ccccn1 42408821 167997000 /nfs/dbraw/zinc/99/70/00/167997000.db2.gz WCBFBZAHQUFOGM-UHFFFAOYSA-N 1 0 168.265 1.393 40 0 ADABRO C[NH2+]CCSCc1ccco1 36720707 167998200 /nfs/dbraw/zinc/99/82/00/167998200.db2.gz CVOICFDBOVXVGG-UHFFFAOYSA-N 1 0 171.265 1.732 40 0 ADABRO C[NH2+]CC[C@@H]1CCCC[C@@H]1OC 85396595 167999479 /nfs/dbraw/zinc/99/94/79/167999479.db2.gz RDIFKDOBJXNJND-UWVGGRQHSA-N 1 0 171.284 1.801 40 0 ADABRO C[NH2+]CC[C@H](CCO)c1ccccc1 146463666 167999562 /nfs/dbraw/zinc/99/95/62/167999562.db2.gz NAANBDWITQKABF-GFCCVEGCSA-N 1 0 193.290 1.762 40 0 ADABRO C[NH2+]CC[C@H]1CC=CCC1 6481803 168000057 /nfs/dbraw/zinc/00/00/57/168000057.db2.gz OXJXJGSCORBXGD-VIFPVBQESA-N 1 0 139.242 1.952 40 0 ADABRO C[NH2+]CC[C@@H]1CC=CCC1 5189065 168000469 /nfs/dbraw/zinc/00/04/69/168000469.db2.gz OXJXJGSCORBXGD-SECBINFHSA-N 1 0 139.242 1.952 40 0 ADABRO C[NH2+]CCc1cccc2cccnc12 53301932 168000997 /nfs/dbraw/zinc/00/09/97/168000997.db2.gz FVNQXKLDLURWHB-UHFFFAOYSA-N 1 0 186.258 1.997 40 0 ADABRO C[NH2+]CCc1ccc2ccccc2n1 53301927 168001617 /nfs/dbraw/zinc/00/16/17/168001617.db2.gz WCFDUEDMFHIEQB-UHFFFAOYSA-N 1 0 186.258 1.997 40 0 ADABRO C[NH2+]CSc1ccccc1 1869957 168003468 /nfs/dbraw/zinc/00/34/68/168003468.db2.gz CTSJJTDSMNAGHK-UHFFFAOYSA-N 1 0 153.250 1.956 40 0 ADABRO C[NH2+]C[C@@H](C)N1CCCCC1 22073572 168003514 /nfs/dbraw/zinc/00/35/14/168003514.db2.gz QMZHYUUMKOYFBY-SECBINFHSA-N 1 0 156.273 1.080 40 0 ADABRO C[NH2+]C[C@@H](C)C1CC1 72209841 168004109 /nfs/dbraw/zinc/00/41/09/168004109.db2.gz FZRKQXRJMBUBJS-ZCFIWIBFSA-N 1 0 113.204 1.252 40 0 ADABRO C[NH2+]C[C@@H](C)c1nccs1 41167301 168004555 /nfs/dbraw/zinc/00/45/55/168004555.db2.gz QOUYVAVHXIFTNL-ZCFIWIBFSA-N 1 0 156.254 1.466 40 0 in-vitro ADABRO C[NH2+]C[C@@H]1CC[C@H]1C 85632504 168006429 /nfs/dbraw/zinc/00/64/29/168006429.db2.gz RVQMLKYQEBYLFO-RQJHMYQMSA-N 1 0 113.204 1.252 40 0 ADABRO C[NH2+]C[C@@H](OC)c1cccc(F)c1 50482446 168006439 /nfs/dbraw/zinc/00/64/39/168006439.db2.gz UYNOCGUJQMZAHJ-SNVBAGLBSA-N 1 0 183.226 1.733 40 0 ADABRO C[NH2+]C[C@@H]1CC[C@@H]1C 85632507 168006475 /nfs/dbraw/zinc/00/64/75/168006475.db2.gz RVQMLKYQEBYLFO-BQBZGAKWSA-N 1 0 113.204 1.252 40 0 ADABRO C[NH2+]C[C@@H]1CCCCN1CC1CC1 53255637 168006480 /nfs/dbraw/zinc/00/64/80/168006480.db2.gz YVWDMOBKBKNANX-NSHDSACASA-N 1 0 182.311 1.470 40 0 ADABRO C[NH2+]C[C@@H](OC)c1ccccc1 50437550 168006644 /nfs/dbraw/zinc/00/66/44/168006644.db2.gz KGUBSDKUWJBTCX-SNVBAGLBSA-N 1 0 165.236 1.594 40 0 ADABRO C[NH2+]C[C@@H](OC)c1ccccc1F 50482528 168006774 /nfs/dbraw/zinc/00/67/74/168006774.db2.gz FSPIEBFNVLMVFT-SNVBAGLBSA-N 1 0 183.226 1.733 40 0 ADABRO C[NH2+]C[C@@H]1CC(C(C)C)=NO1 35655724 168006877 /nfs/dbraw/zinc/00/68/77/168006877.db2.gz ODSMLVXEBARSSJ-ZETCQYMHSA-N 1 0 156.229 1.007 40 0 ADABRO C[NH2+]C[C@@H](OC)c1ccccc1C 50482409 168007066 /nfs/dbraw/zinc/00/70/66/168007066.db2.gz FNKLEQAGZGXFEL-LLVKDONJSA-N 1 0 179.263 1.902 40 0 ADABRO C[NH2+]C[C@@H](OC)c1ccccc1OC 50482565 168007709 /nfs/dbraw/zinc/00/77/09/168007709.db2.gz SDXMEWIUXFIAMJ-LLVKDONJSA-N 1 0 195.262 1.602 40 0 ADABRO C[NH2+]C[C@@H]1CCCCN1C(C)C 22073463 168007732 /nfs/dbraw/zinc/00/77/32/168007732.db2.gz ZQJRFLCUYCGNBS-JTQLQIEISA-N 1 0 170.300 1.469 40 0 ADABRO C[NH2+]C[C@@H](OC)c1ccc(C)cc1 50482367 168007828 /nfs/dbraw/zinc/00/78/28/168007828.db2.gz RVLKICBONHWWNW-LLVKDONJSA-N 1 0 179.263 1.902 40 0 ADABRO C[NH2+]C[C@@H](OC)c1cccc(OC)c1 50482547 168007872 /nfs/dbraw/zinc/00/78/72/168007872.db2.gz OYKAQMUUZGTZBP-LLVKDONJSA-N 1 0 195.262 1.602 40 0 ADABRO C[NH2+]C[C@@H](O)c1ccccc1F 11802922 168007944 /nfs/dbraw/zinc/00/79/44/168007944.db2.gz DARAXWHBVGCYPE-SECBINFHSA-N 1 0 169.199 1.079 40 0 ADABRO C[NH2+]C[C@@H](OC)c1ccc(OC)cc1 14616906 168008007 /nfs/dbraw/zinc/00/80/07/168008007.db2.gz UUVBNWQDHGAAPX-LLVKDONJSA-N 1 0 195.262 1.602 40 0 ADABRO C[NH2+]C[C@@H]1C[C@H]1c1cccnc1 54588735 168008925 /nfs/dbraw/zinc/00/89/25/168008925.db2.gz BDNMOPMZZYEMPG-UWVGGRQHSA-N 1 0 162.236 1.405 40 0 ADABRO C[NH2+]C[C@@]1(O)CCCc2ccccc21 55027408 168009170 /nfs/dbraw/zinc/00/91/70/168009170.db2.gz JKCHJFFFSNOWEI-LBPRGKRZSA-N 1 0 191.274 1.430 40 0 ADABRO C[NH2+]C[C@H](C)C1CC1 72209840 168009199 /nfs/dbraw/zinc/00/91/99/168009199.db2.gz FZRKQXRJMBUBJS-LURJTMIESA-N 1 0 113.204 1.252 40 0 ADABRO C[NH2+]C[C@@H]1C[C@@H]1c1cccnc1 54588732 168009332 /nfs/dbraw/zinc/00/93/32/168009332.db2.gz BDNMOPMZZYEMPG-VHSXEESVSA-N 1 0 162.236 1.405 40 0 ADABRO C[NH2+]C[C@@H]1CCc2sc(C)nc2C1 3643383 168009433 /nfs/dbraw/zinc/00/94/33/168009433.db2.gz OFSPYMGCSOTXQN-MRVPVSSYSA-N 1 0 196.319 1.776 40 0 in-man ADABRO C[NH2+]C[C@@]1(OC)CCC[C@H](C)C1 50503633 168009530 /nfs/dbraw/zinc/00/95/30/168009530.db2.gz XOHLJAPWGXQOHH-VHSXEESVSA-N 1 0 171.284 1.801 40 0 ADABRO C[NH2+]C[C@@H]1C[C@@H]1c1ccco1 54588594 168009776 /nfs/dbraw/zinc/00/97/76/168009776.db2.gz QIUROKASKJIACI-YUMQZZPRSA-N 1 0 151.209 1.603 40 0 ADABRO C[NH2+]C[C@@H]1C[C@@]1(C)C1CC1 23796047 168009900 /nfs/dbraw/zinc/00/99/00/168009900.db2.gz ANCJRMGORQBFDG-IUCAKERBSA-N 1 0 139.242 1.642 40 0 ADABRO C[NH2+]C[C@@H]1CCc2ccccc2C1=O 168824660 168009920 /nfs/dbraw/zinc/00/99/20/168009920.db2.gz FTRWLSZFQILOOD-JTQLQIEISA-N 1 0 189.258 1.651 40 0 in-vitro ADABRO C[NH2+]C[C@@]1(OC)CCC[C@@H](C)C1 50503631 168010019 /nfs/dbraw/zinc/01/00/19/168010019.db2.gz XOHLJAPWGXQOHH-NXEZZACHSA-N 1 0 171.284 1.801 40 0 ADABRO C[NH2+]C[C@@H]1C[C@H]1c1ccco1 54588597 168010081 /nfs/dbraw/zinc/01/00/81/168010081.db2.gz QIUROKASKJIACI-JGVFFNPUSA-N 1 0 151.209 1.603 40 0 ADABRO C[NH2+]C[C@@H]1C[C@]1(C)C1CC1 23796051 168010084 /nfs/dbraw/zinc/01/00/84/168010084.db2.gz ANCJRMGORQBFDG-DTWKUNHWSA-N 1 0 139.242 1.642 40 0 ADABRO C[NH2+]C[C@@H]1COc2ccccc21 69910461 168010110 /nfs/dbraw/zinc/01/01/10/168010110.db2.gz GKOIUXCQBPBKKY-MRVPVSSYSA-N 1 0 163.220 1.382 40 0 ADABRO C[NH2+]C[C@H](C)c1nccs1 41167299 168010879 /nfs/dbraw/zinc/01/08/79/168010879.db2.gz QOUYVAVHXIFTNL-LURJTMIESA-N 1 0 156.254 1.466 40 0 in-vitro ADABRO C[NH2+]C[C@H](OC)c1ccccc1 50437549 168012015 /nfs/dbraw/zinc/01/20/15/168012015.db2.gz KGUBSDKUWJBTCX-JTQLQIEISA-N 1 0 165.236 1.594 40 0 ADABRO C[NH2+]C[C@H]1CCCCN1CC1CC1 53255639 168012148 /nfs/dbraw/zinc/01/21/48/168012148.db2.gz YVWDMOBKBKNANX-LLVKDONJSA-N 1 0 182.311 1.470 40 0 ADABRO C[NH2+]C[C@H](OC)c1ccc(OC)cc1 14616907 168012228 /nfs/dbraw/zinc/01/22/28/168012228.db2.gz UUVBNWQDHGAAPX-NSHDSACASA-N 1 0 195.262 1.602 40 0 ADABRO C[NH2+]C[C@H](O)c1ccccc1F 11802924 168012393 /nfs/dbraw/zinc/01/23/93/168012393.db2.gz DARAXWHBVGCYPE-VIFPVBQESA-N 1 0 169.199 1.079 40 0 ADABRO C[NH2+]C[C@H]1CCCCN1C(C)C 22073465 168012503 /nfs/dbraw/zinc/01/25/03/168012503.db2.gz ZQJRFLCUYCGNBS-SNVBAGLBSA-N 1 0 170.300 1.469 40 0 ADABRO C[NH2+]C[C@H](OC)c1ccccc1F 50482527 168012511 /nfs/dbraw/zinc/01/25/11/168012511.db2.gz FSPIEBFNVLMVFT-JTQLQIEISA-N 1 0 183.226 1.733 40 0 ADABRO C[NH2+]C[C@H](O)c1ccc(C)c(C)c1 1604288 168012575 /nfs/dbraw/zinc/01/25/75/168012575.db2.gz LGXUGWKZKGQEAR-NSHDSACASA-N 1 0 179.263 1.556 40 0 ADABRO C[NH2+]C[C@H]1CC(C(C)C)=NO1 35655725 168012726 /nfs/dbraw/zinc/01/27/26/168012726.db2.gz ODSMLVXEBARSSJ-SSDOTTSWSA-N 1 0 156.229 1.007 40 0 ADABRO C[NH2+]C[C@H](OC)c1cccc(F)c1 50482445 168012769 /nfs/dbraw/zinc/01/27/69/168012769.db2.gz UYNOCGUJQMZAHJ-JTQLQIEISA-N 1 0 183.226 1.733 40 0 ADABRO C[NH2+]C[C@H](OC)c1cccc(OC)c1 50482546 168013011 /nfs/dbraw/zinc/01/30/11/168013011.db2.gz OYKAQMUUZGTZBP-NSHDSACASA-N 1 0 195.262 1.602 40 0 ADABRO C[NH2+]C[C@H](OC)c1ccccc1C 50482410 168013179 /nfs/dbraw/zinc/01/31/79/168013179.db2.gz FNKLEQAGZGXFEL-NSHDSACASA-N 1 0 179.263 1.902 40 0 ADABRO C[NH2+]C[C@H](OC)c1ccccc1OC 50482564 168013368 /nfs/dbraw/zinc/01/33/68/168013368.db2.gz SDXMEWIUXFIAMJ-NSHDSACASA-N 1 0 195.262 1.602 40 0 ADABRO C[NH2+]C[C@H](OC)c1ccc(C)cc1 50482368 168013397 /nfs/dbraw/zinc/01/33/97/168013397.db2.gz RVLKICBONHWWNW-NSHDSACASA-N 1 0 179.263 1.902 40 0 ADABRO C[NH2+]C[C@H]1CC[C@H]1C 85632497 168013730 /nfs/dbraw/zinc/01/37/30/168013730.db2.gz RVQMLKYQEBYLFO-RNFRBKRXSA-N 1 0 113.204 1.252 40 0 ADABRO C[NH2+]C[C@H]1C[C@@H]1c1ccco1 54588595 168013769 /nfs/dbraw/zinc/01/37/69/168013769.db2.gz QIUROKASKJIACI-SFYZADRCSA-N 1 0 151.209 1.603 40 0 ADABRO C[NH2+]C[C@H]1C[C@]1(C)C1CC1 23796053 168013944 /nfs/dbraw/zinc/01/39/44/168013944.db2.gz ANCJRMGORQBFDG-RKDXNWHRSA-N 1 0 139.242 1.642 40 0 ADABRO C[NH2+]C[C@]1(O)CCCc2ccccc21 55027407 168014048 /nfs/dbraw/zinc/01/40/48/168014048.db2.gz JKCHJFFFSNOWEI-GFCCVEGCSA-N 1 0 191.274 1.430 40 0 ADABRO C[NH2+]C[C@H]1C[C@H]1c1ccco1 54588599 168014061 /nfs/dbraw/zinc/01/40/61/168014061.db2.gz QIUROKASKJIACI-HTQZYQBOSA-N 1 0 151.209 1.603 40 0 ADABRO C[NH2+]C[C@H]1COc2ccccc21 69910462 168014094 /nfs/dbraw/zinc/01/40/94/168014094.db2.gz GKOIUXCQBPBKKY-QMMMGPOBSA-N 1 0 163.220 1.382 40 0 ADABRO C[NH2+]C[C@]1(OC)CCC[C@@H](C)C1 50503635 168014139 /nfs/dbraw/zinc/01/41/39/168014139.db2.gz XOHLJAPWGXQOHH-ZJUUUORDSA-N 1 0 171.284 1.801 40 0 ADABRO C[NH2+]C[C@H]1C[C@H]1c1cccnc1 54588738 168014176 /nfs/dbraw/zinc/01/41/76/168014176.db2.gz BDNMOPMZZYEMPG-ZJUUUORDSA-N 1 0 162.236 1.405 40 0 ADABRO C[NH2+]C[C@H]1C[C@@]1(C)C1CC1 23796049 168014179 /nfs/dbraw/zinc/01/41/79/168014179.db2.gz ANCJRMGORQBFDG-BDAKNGLRSA-N 1 0 139.242 1.642 40 0 ADABRO C[NH2+]Cc1c(C)[nH]c2ccc(O)cc12 82883395 168014260 /nfs/dbraw/zinc/01/42/60/168014260.db2.gz DTOSOSHBPJEHJH-UHFFFAOYSA-N 1 0 190.246 1.901 40 0 ADABRO C[NH2+]C[C@H]1CCc2ccccc2C1=O 168824760 168014325 /nfs/dbraw/zinc/01/43/25/168014325.db2.gz FTRWLSZFQILOOD-SNVBAGLBSA-N 1 0 189.258 1.651 40 0 in-vitro ADABRO C[NH2+]C[C@H]1C[C@@H]1c1cccnc1 54588733 168014390 /nfs/dbraw/zinc/01/43/90/168014390.db2.gz BDNMOPMZZYEMPG-NXEZZACHSA-N 1 0 162.236 1.405 40 0 ADABRO C[NH2+]C[C@H]1CCc2sc(C)nc2C1 3643384 168014405 /nfs/dbraw/zinc/01/44/05/168014405.db2.gz OFSPYMGCSOTXQN-QMMMGPOBSA-N 1 0 196.319 1.776 40 0 in-man ADABRO C[NH2+]C[C@H]1CC[C@@H]1C 85632501 168014731 /nfs/dbraw/zinc/01/47/31/168014731.db2.gz RVQMLKYQEBYLFO-NKWVEPMBSA-N 1 0 113.204 1.252 40 0 ADABRO C[NH2+]Cc1cc(C)n(C)c1C 11920633 168015161 /nfs/dbraw/zinc/01/51/61/168015161.db2.gz UBUFPMYQNRFBLZ-UHFFFAOYSA-N 1 0 152.241 1.361 40 0 ADABRO C[NH2+]Cc1cc(-c2ccco2)n(C)n1 72226274 168015568 /nfs/dbraw/zinc/01/55/68/168015568.db2.gz VMMCLJMUZRRAHN-UHFFFAOYSA-N 1 0 191.234 1.400 40 0 ADABRO C[NH2+]Cc1cc(Cl)co1 85393701 168015630 /nfs/dbraw/zinc/01/56/30/168015630.db2.gz OQUFRTJOGWMZPL-UHFFFAOYSA-N 1 0 145.589 1.652 40 0 ADABRO C[NH2+]Cc1cc(C2CC2)nn1C 72209730 168016612 /nfs/dbraw/zinc/01/66/12/168016612.db2.gz BAYMCSQGRXPQAC-UHFFFAOYSA-N 1 0 165.240 1.017 40 0 ADABRO C[NH2+]Cc1cc(C(C)C)nn1C 72209731 168016748 /nfs/dbraw/zinc/01/67/48/168016748.db2.gz IKDAKYIVLQXSSO-UHFFFAOYSA-N 1 0 167.256 1.263 40 0 ADABRO C[NH2+]Cc1cc(C(F)(F)F)n(C)n1 72209727 168016769 /nfs/dbraw/zinc/01/67/69/168016769.db2.gz WFQDKEUQLBZFHU-UHFFFAOYSA-N 1 0 193.172 1.158 40 0 ADABRO C[NH2+]Cc1cc(C)n(CCOC)c1C 223660092 168017109 /nfs/dbraw/zinc/01/71/09/168017109.db2.gz ZUFWSRXXIPVVPG-UHFFFAOYSA-N 1 0 196.294 1.471 40 0 ADABRO C[NH2+]Cc1cc(-c2ccco2)nn1C 72226272 168017113 /nfs/dbraw/zinc/01/71/13/168017113.db2.gz ZLSRDZCPGCCVCD-UHFFFAOYSA-N 1 0 191.234 1.400 40 0 ADABRO C[NH2+]Cc1cc(C2CC2)n(C)n1 72209724 168017155 /nfs/dbraw/zinc/01/71/55/168017155.db2.gz DZIQQNCAVXCORX-UHFFFAOYSA-N 1 0 165.240 1.017 40 0 ADABRO C[NH2+]Cc1cccc(C(=O)N(C)C)c1 40539068 168017461 /nfs/dbraw/zinc/01/74/61/168017461.db2.gz PEXYWBODRPIJKD-UHFFFAOYSA-N 1 0 192.262 1.108 40 0 ADABRO C[NH2+]Cc1ccc(NC2CC2)nc1C 72224865 168017745 /nfs/dbraw/zinc/01/77/45/168017745.db2.gz GLWBKGMNQSIRCU-UHFFFAOYSA-N 1 0 191.278 1.684 40 0 ADABRO C[NH2+]Cc1ccc(NC2CC2)nc1 72225709 168017960 /nfs/dbraw/zinc/01/79/60/168017960.db2.gz GXGIOKSKISOHFD-UHFFFAOYSA-N 1 0 177.251 1.375 40 0 ADABRO C[NH2+]Cc1ccc(NC(C)C)nc1 72225076 168017983 /nfs/dbraw/zinc/01/79/83/168017983.db2.gz VHEXGRTWJXVIDI-UHFFFAOYSA-N 1 0 179.267 1.621 40 0 ADABRO C[NH2+]Cc1ccc(N(C)C)nc1C 72224159 168018014 /nfs/dbraw/zinc/01/80/14/168018014.db2.gz YADLCPPIVFSNEU-UHFFFAOYSA-N 1 0 179.267 1.175 40 0 ADABRO C[NH2+]Cc1ccc(CC(C)C)[nH]1 84428469 168018038 /nfs/dbraw/zinc/01/80/38/168018038.db2.gz RJZNCZNEASZLIG-UHFFFAOYSA-N 1 0 166.268 1.933 40 0 ADABRO C[NH2+]Cc1ccc(OC)nc1C 72224032 168018041 /nfs/dbraw/zinc/01/80/41/168018041.db2.gz MHZLBXNZYQKVCY-UHFFFAOYSA-N 1 0 166.224 1.118 40 0 ADABRO C[NH2+]Cc1ccc(C)n1C 83267556 168018044 /nfs/dbraw/zinc/01/80/44/168018044.db2.gz BZRWHHWTRBEGLN-UHFFFAOYSA-N 1 0 138.214 1.053 40 0 ADABRO C[NH2+]Cc1ccc(=S)[nH]c1C 72224838 168018048 /nfs/dbraw/zinc/01/80/48/168018048.db2.gz CINVXRGEPMZPCX-UHFFFAOYSA-N 1 0 168.265 1.398 40 0 ADABRO CNc1ccc(C[NH2+]C)c(C)n1 72224111 168018099 /nfs/dbraw/zinc/01/80/99/168018099.db2.gz JSMQQSYLMFYWIZ-UHFFFAOYSA-N 1 0 165.240 1.151 40 0 ADABRO C[NH2+]Cc1cccc(C)c1OC 82403401 168018124 /nfs/dbraw/zinc/01/81/24/168018124.db2.gz WZPWFOAUFPTNRL-UHFFFAOYSA-N 1 0 165.236 1.723 40 0 ADABRO C[NH2+]Cc1ccc(Cc2ccco2)[nH]1 226021013 168018129 /nfs/dbraw/zinc/01/81/29/168018129.db2.gz HGXHVWMCCANOMU-UHFFFAOYSA-N 1 0 190.246 1.918 40 0 ADABRO C[NH2+]Cc1ccc(N2CCCC2)nc1 40538641 168018409 /nfs/dbraw/zinc/01/84/09/168018409.db2.gz HOQQSXBOHPNJIY-UHFFFAOYSA-N 1 0 191.278 1.401 40 0 ADABRO C[NH2+]Cc1ccc(C)[nH]1 83267328 168018596 /nfs/dbraw/zinc/01/85/96/168018596.db2.gz KWWOTQSWHOEVPI-UHFFFAOYSA-N 1 0 124.187 1.043 40 0 ADABRO C[NH2+]Cc1ccc(CC(C)C)n1C 226020044 168018625 /nfs/dbraw/zinc/01/86/25/168018625.db2.gz YXJHCNVXYCAJMJ-UHFFFAOYSA-N 1 0 180.295 1.943 40 0 ADABRO C[NH2+]Cc1ccc(=S)[nH]c1 72225686 168018773 /nfs/dbraw/zinc/01/87/73/168018773.db2.gz SKLXVGAQTCKVIG-UHFFFAOYSA-N 1 0 154.238 1.090 40 0 ADABRO C[NH2+]Cc1ccc2c(c1)OCC2 82850738 168018777 /nfs/dbraw/zinc/01/87/77/168018777.db2.gz MZCBKLSVHBAKJM-UHFFFAOYSA-N 1 0 163.220 1.341 40 0 ADABRO C[NH2+]Cc1ccc(NC(C)C)nc1C 72224058 168018924 /nfs/dbraw/zinc/01/89/24/168018924.db2.gz DQOSOJKIUNFFHB-UHFFFAOYSA-N 1 0 193.294 1.930 40 0 ADABRO C[NH2+]Cc1ccc(Cl)nc1C 72225919 168018937 /nfs/dbraw/zinc/01/89/37/168018937.db2.gz FSCLTGSSMBHNJI-UHFFFAOYSA-N 1 0 170.643 1.763 40 0 ADABRO C[NH2+]Cc1ccc(SC)nc1C 72224084 168018971 /nfs/dbraw/zinc/01/89/71/168018971.db2.gz KSGYWMNMUFJBRM-UHFFFAOYSA-N 1 0 182.292 1.831 40 0 ADABRO C[NH2+]Cc1ccc(CCCO)cc1 64874374 168019109 /nfs/dbraw/zinc/01/91/09/168019109.db2.gz OAPTWPDOBWVPSZ-UHFFFAOYSA-N 1 0 179.263 1.331 40 0 ADABRO C[NH2+]Cc1ccc(O)c2ncccc12 82722104 168019111 /nfs/dbraw/zinc/01/91/11/168019111.db2.gz PQUHUDWPAHSIPO-UHFFFAOYSA-N 1 0 188.230 1.660 40 0 ADABRO C[NH2+]Cc1ccc2nccn2c1 5177610 168019217 /nfs/dbraw/zinc/01/92/17/168019217.db2.gz VTAYGJSBPFKWJX-UHFFFAOYSA-N 1 0 161.208 1.054 40 0 in-vitro ADABRO C[NH2+]Cc1ccc(SC)nc1 72225096 168019292 /nfs/dbraw/zinc/01/92/92/168019292.db2.gz JZQLGDLFQPQPSN-UHFFFAOYSA-N 1 0 168.265 1.523 40 0 ADABRO C[NH2+]Cc1cn2cc(C)ccc2n1 5941761 168019444 /nfs/dbraw/zinc/01/94/44/168019444.db2.gz IDKCMONOBGUDEA-UHFFFAOYSA-N 1 0 175.235 1.362 40 0 ADABRO C[NH2+]Cc1cnc(N(C)C)cc1C 72223117 168019466 /nfs/dbraw/zinc/01/94/66/168019466.db2.gz BSVHUAKYKFNKIG-UHFFFAOYSA-N 1 0 179.267 1.175 40 0 ADABRO C[NH2+]Cc1cnc(NC(C)C)c(C)c1 72221977 168019489 /nfs/dbraw/zinc/01/94/89/168019489.db2.gz XGGSFTRYHBJJCB-UHFFFAOYSA-N 1 0 193.294 1.930 40 0 ADABRO C[NH2+]Cc1ccnc(N2CCCC2)c1 20230894 168019544 /nfs/dbraw/zinc/01/95/44/168019544.db2.gz KXGXBBZQYBQAKS-UHFFFAOYSA-N 1 0 191.278 1.401 40 0 ADABRO C[NH2+]Cc1cnc(SC)cc1C 72223042 168019554 /nfs/dbraw/zinc/01/95/54/168019554.db2.gz VKELSWQAZDBHGX-UHFFFAOYSA-N 1 0 182.292 1.831 40 0 ADABRO CNc1ncc(C[NH2+]C)cc1C 72222030 168019618 /nfs/dbraw/zinc/01/96/18/168019618.db2.gz JWVSEFKBCGJUQD-UHFFFAOYSA-N 1 0 165.240 1.151 40 0 ADABRO C[NH2+]Cc1ccoc1Br 12370775 168019620 /nfs/dbraw/zinc/01/96/20/168019620.db2.gz QQLHTSUHSDNTKC-UHFFFAOYSA-N 1 0 190.040 1.762 40 0 in-vitro ADABRO C[NH2+]Cc1cn2c(C)cccc2n1 5941788 168019656 /nfs/dbraw/zinc/01/96/56/168019656.db2.gz KZQKXYYMQDYMRT-UHFFFAOYSA-N 1 0 175.235 1.362 40 0 ADABRO C[NH2+]Cc1ccn(C(C)(C)C)c1 223695316 168019686 /nfs/dbraw/zinc/01/96/86/168019686.db2.gz LALIZQSPNMQJTP-UHFFFAOYSA-N 1 0 166.268 1.963 40 0 ADABRO C[NH2+]Cc1cnc(Cl)cc1C 72225896 168019742 /nfs/dbraw/zinc/01/97/42/168019742.db2.gz PFWKXGSRBZVSRB-UHFFFAOYSA-N 1 0 170.643 1.763 40 0 ADABRO C[NH2+]Cc1ccn(CC(F)(F)F)n1 72209726 168019819 /nfs/dbraw/zinc/01/98/19/168019819.db2.gz ZDOIMXDPVCXUSB-UHFFFAOYSA-N 1 0 193.172 1.165 40 0 ADABRO C[NH2+]Cc1cn2ccc(C)cc2n1 5941864 168019832 /nfs/dbraw/zinc/01/98/32/168019832.db2.gz FNEFJAHQRCNWDU-UHFFFAOYSA-N 1 0 175.235 1.362 40 0 in-vitro ADABRO C[NH2+]Cc1cnc2sc(C)cn12 82874352 168019944 /nfs/dbraw/zinc/01/99/44/168019944.db2.gz GNXNADVVGYRGBY-UHFFFAOYSA-N 1 0 181.264 1.424 40 0 ADABRO C[NH2+]Cc1ccn(C(C)C)c1 223691832 168019952 /nfs/dbraw/zinc/01/99/52/168019952.db2.gz PTDBSHLCJKHQEC-UHFFFAOYSA-N 1 0 152.241 1.788 40 0 ADABRO C[NH2+]Cc1cnc(C(C)C)nc1 54855490 168019990 /nfs/dbraw/zinc/01/99/90/168019990.db2.gz OLAUAOOYNKSVGS-UHFFFAOYSA-N 1 0 165.240 1.319 40 0 in-vitro ADABRO C[NH2+]Cc1cnc(OC)c(C)c1 72221951 168020001 /nfs/dbraw/zinc/02/00/01/168020001.db2.gz SRUJGDBIZKVTLN-UHFFFAOYSA-N 1 0 166.224 1.118 40 0 ADABRO C[NH2+]Cc1cccc2c1CCN2C 82869217 168020004 /nfs/dbraw/zinc/02/00/04/168020004.db2.gz ZYZUMELKSYXVDE-UHFFFAOYSA-N 1 0 176.263 1.398 40 0 ADABRO C[NH2+]Cc1cn(C)nc1C(C)(C)C 11920338 168020113 /nfs/dbraw/zinc/02/01/13/168020113.db2.gz IWYQKKITOREYFX-UHFFFAOYSA-N 1 0 181.283 1.437 40 0 ADABRO C[NH2+]Cc1cnc(NC2CC2)cc1C 72223823 168020120 /nfs/dbraw/zinc/02/01/20/168020120.db2.gz OBVBQCQRQPELNT-UHFFFAOYSA-N 1 0 191.278 1.684 40 0 ADABRO C[NH2+]Cc1c[nH]c(=S)cc1C 72223796 168020255 /nfs/dbraw/zinc/02/02/55/168020255.db2.gz FUHLVEOCRRQJPR-UHFFFAOYSA-N 1 0 168.265 1.398 40 0 ADABRO C[NH2+]Cc1cnc(NC2CC2)c(C)c1 72222779 168020370 /nfs/dbraw/zinc/02/03/70/168020370.db2.gz VUBKQICRWUBQFF-UHFFFAOYSA-N 1 0 191.278 1.684 40 0 ADABRO C[NH2+]Cc1cccc2c1CCO2 82850741 168020435 /nfs/dbraw/zinc/02/04/35/168020435.db2.gz CYZLLIRLXUMTGM-UHFFFAOYSA-N 1 0 163.220 1.341 40 0 ADABRO C[NH2+]Cc1cnc(NC(C)C)cc1C 72223016 168020438 /nfs/dbraw/zinc/02/04/38/168020438.db2.gz CLBJOKHUCSCXQG-UHFFFAOYSA-N 1 0 193.294 1.930 40 0 ADABRO C[NH2+]Cc1cnc(C(C)C)s1 26893278 168020625 /nfs/dbraw/zinc/02/06/25/168020625.db2.gz AXEPKLPPWGHQAA-UHFFFAOYSA-N 1 0 170.281 1.986 40 0 ADABRO C[NH2+]Cc1cnc(N(C)C)c(C)c1 72222077 168020629 /nfs/dbraw/zinc/02/06/29/168020629.db2.gz MQJVIAMUXHEFLD-UHFFFAOYSA-N 1 0 179.267 1.175 40 0 ADABRO C[NH2+]Cc1cnc(SC)c(C)c1 72222003 168020674 /nfs/dbraw/zinc/02/06/74/168020674.db2.gz CLZUXELXSHMSSK-UHFFFAOYSA-N 1 0 182.292 1.831 40 0 ADABRO C[NH2+]Cc1cn2cccc(C)c2n1 5941854 168020690 /nfs/dbraw/zinc/02/06/90/168020690.db2.gz ZJVXWDPSFLNLAN-UHFFFAOYSA-N 1 0 175.235 1.362 40 0 in-vitro ADABRO CNc1cc(C)c(C[NH2+]C)cn1 72223069 168020882 /nfs/dbraw/zinc/02/08/82/168020882.db2.gz ZBBLVKKSIZBBDC-UHFFFAOYSA-N 1 0 165.240 1.151 40 0 ADABRO C[NH2+]Cc1ccnn1C1CCCC1 72209734 168020925 /nfs/dbraw/zinc/02/09/25/168020925.db2.gz HCXMXLAGNDNNOB-UHFFFAOYSA-N 1 0 179.267 1.718 40 0 ADABRO C[NH2+]Cc1cn2cc(Cl)ccc2n1 13136212 168020937 /nfs/dbraw/zinc/02/09/37/168020937.db2.gz UOZTVRXSIYUKPH-UHFFFAOYSA-N 1 0 195.653 1.707 40 0 in-vitro ADABRO C[NH2+]Cc1cnc(OC)cc1C 72222990 168021056 /nfs/dbraw/zinc/02/10/56/168021056.db2.gz DLTZHVUNGPHZRS-UHFFFAOYSA-N 1 0 166.224 1.118 40 0 ADABRO C[NH2+]Cc1cccn1CCCOC 85582794 168021069 /nfs/dbraw/zinc/02/10/69/168021069.db2.gz VJIZVFNJGIDOML-UHFFFAOYSA-N 1 0 182.267 1.244 40 0 ADABRO C[NH2+]Cc1ccnn1C(C)C 26547004 168021072 /nfs/dbraw/zinc/02/10/72/168021072.db2.gz LZFGJJGQTYDZAP-UHFFFAOYSA-N 1 0 153.229 1.183 40 0 ADABRO C[NH2+]Cc1cnc(NC(C)C)nc1 62717613 168021131 /nfs/dbraw/zinc/02/11/31/168021131.db2.gz SIUNMGPOTJANOS-UHFFFAOYSA-N 1 0 180.255 1.016 40 0 ADABRO C[NH2+]Cc1c[nH]c(=S)c(C)c1 72222752 168021148 /nfs/dbraw/zinc/02/11/48/168021148.db2.gz ROKHEJQUAMAHKA-UHFFFAOYSA-N 1 0 168.265 1.398 40 0 ADABRO C[NH2+]Cc1cccnc1N1CCCC1 4277397 168021151 /nfs/dbraw/zinc/02/11/51/168021151.db2.gz FZYYBTAASUJTRI-UHFFFAOYSA-N 1 0 191.278 1.401 40 0 ADABRO C[NH2+]Cc1cccn1CC(C)C 85582754 168021155 /nfs/dbraw/zinc/02/11/55/168021155.db2.gz LOXQQSSSTVGCSY-UHFFFAOYSA-N 1 0 166.268 1.864 40 0 ADABRO C[NH2+]Cc1ccnn1CC(F)(F)F 72209737 168021170 /nfs/dbraw/zinc/02/11/70/168021170.db2.gz FITXUHUGDVQZGQ-UHFFFAOYSA-N 1 0 193.172 1.165 40 0 ADABRO C[NH2+]Cc1cnc(Cl)c(C)c1 72225873 168021213 /nfs/dbraw/zinc/02/12/13/168021213.db2.gz HVHGJFAKSYRAIP-UHFFFAOYSA-N 1 0 170.643 1.763 40 0 ADABRO C[NH2+]Cc1ccn(C(C)C)n1 26547119 168021281 /nfs/dbraw/zinc/02/12/81/168021281.db2.gz OQCLYUQGVQFDPC-UHFFFAOYSA-N 1 0 153.229 1.183 40 0 ADABRO C[NH2+]Cc1cccc2c1OCCO2 36167344 168021296 /nfs/dbraw/zinc/02/12/96/168021296.db2.gz LVASACYLEGBZKF-UHFFFAOYSA-N 1 0 179.219 1.177 40 0 ADABRO C[NH2+]Cc1cnn(CC2CC2)c1 54719183 168021582 /nfs/dbraw/zinc/02/15/82/168021582.db2.gz ZWRINYGBJDXCDQ-UHFFFAOYSA-N 1 0 165.240 1.013 40 0 ADABRO C[NH2+]Cc1coc(C(F)(F)F)n1 96509811 168021839 /nfs/dbraw/zinc/02/18/39/168021839.db2.gz YGVWNKRVYWNKDL-UHFFFAOYSA-N 1 0 180.129 1.413 40 0 ADABRO C[NH2+]Cc1ncc(-c2ccccc2)cn1 70947444 168022468 /nfs/dbraw/zinc/02/24/68/168022468.db2.gz XXCVZUSBROLJBM-UHFFFAOYSA-N 1 0 199.257 1.863 40 0 ADABRO C[NH2+]Cc1cnn2ccc(C)cc12 96509195 168023034 /nfs/dbraw/zinc/02/30/34/168023034.db2.gz AZAZMNGXUZQMBV-UHFFFAOYSA-N 1 0 175.235 1.362 40 0 ADABRO C[NH2+]Cc1[nH]nc2ccccc12 51666658 168023122 /nfs/dbraw/zinc/02/31/22/168023122.db2.gz KYAJOMMSWZGJJE-UHFFFAOYSA-N 1 0 161.208 1.282 40 0 ADABRO C[NH2+]Cc1nccc2ccccc12 43512597 168023786 /nfs/dbraw/zinc/02/37/86/168023786.db2.gz YNPPUPMDRRQNCU-UHFFFAOYSA-N 1 0 172.231 1.954 40 0 ADABRO C[NH2+]Cc1csc(C2CC2)n1 20438704 168023912 /nfs/dbraw/zinc/02/39/12/168023912.db2.gz HSKHCKRYKQQUHK-UHFFFAOYSA-N 1 0 168.265 1.740 40 0 ADABRO C[NH2+]Cc1coc(C2CC2)n1 83268282 168023917 /nfs/dbraw/zinc/02/39/17/168023917.db2.gz OIDGKCPEOJCHKX-UHFFFAOYSA-N 1 0 152.197 1.271 40 0 ADABRO C[NH2+]Cc1csc(C(C)(C)O)n1 201818706 168024172 /nfs/dbraw/zinc/02/41/72/168024172.db2.gz QXDSMGBSRJCUTJ-UHFFFAOYSA-N 1 0 186.280 1.090 40 0 in-vitro ADABRO C[NH2+]Cc1cnn(CC2CC(C)C2)c1 96509161 168024274 /nfs/dbraw/zinc/02/42/74/168024274.db2.gz MPHQJXJRAXSUAP-UHFFFAOYSA-N 1 0 193.294 1.649 40 0 ADABRO C[NH2+]PCc1ccccc1 1691054 168027139 /nfs/dbraw/zinc/02/71/39/168027139.db2.gz CAUZLKKHSSHDAF-UHFFFAOYSA-N 1 0 153.165 2.000 40 0 ADABRO C[NH2+]Cc1sccc1OC 34936265 168027201 /nfs/dbraw/zinc/02/72/01/168027201.db2.gz HDALHOAZSOWZLX-UHFFFAOYSA-N 1 0 157.238 1.476 40 0 in-vitro ADABRO C[NH2+][C@@H](C(N)=O)c1cccc(Cl)c1 37869922 168029740 /nfs/dbraw/zinc/02/97/40/168029740.db2.gz KWIHZIOILGZQBA-MRVPVSSYSA-N 1 0 198.653 1.086 40 0 ADABRO C[NH2+][C@@H](C)C(=O)c1cccc(C)c1 65743370 168030140 /nfs/dbraw/zinc/03/01/40/168030140.db2.gz QDNXSIYWHYGMCD-VIFPVBQESA-N 1 0 177.247 1.786 40 0 in-vitro ADABRO C[NH2+][C@@H](C)/C=C/c1cccnc1 70452799 168030346 /nfs/dbraw/zinc/03/03/46/168030346.db2.gz DKWCXDJZRVUCKW-CYNONHLPSA-N 1 0 162.236 1.703 40 0 ADABRO C[NH2+][C@@H](C)C(=O)c1ccccc1C 65743368 168030369 /nfs/dbraw/zinc/03/03/69/168030369.db2.gz PRGXFAWAMOFULD-VIFPVBQESA-N 1 0 177.247 1.786 40 0 in-vitro ADABRO C[NH2+][C@@H](C)C(=O)c1ccccc1OC 41610748 168030896 /nfs/dbraw/zinc/03/08/96/168030896.db2.gz JKVDLNRJQFVERN-QMMMGPOBSA-N 1 0 193.246 1.486 40 0 in-vitro ADABRO C[NH2+][C@@H](C)CN1CCCCC1 22073593 168031915 /nfs/dbraw/zinc/03/19/15/168031915.db2.gz IQCHJZSBIAVNGG-VIFPVBQESA-N 1 0 156.273 1.080 40 0 in-vitro ADABRO C[NH2+][C@@H](C)Cc1ccc2c(c1)CCO2 299817259 168031945 /nfs/dbraw/zinc/03/19/45/168031945.db2.gz PLQTZOCLUHHCOI-VIFPVBQESA-N 1 0 191.274 1.772 40 0 in-vitro ADABRO C[NH2+][C@@H](C)CSC(F)(F)F 95918299 168032345 /nfs/dbraw/zinc/03/23/45/168032345.db2.gz WEKOBQHTWSAGHY-BYPYZUCNSA-N 1 0 173.203 1.847 40 0 ADABRO C[NH2+][C@@H](C)COc1ccccc1 6437247 168032360 /nfs/dbraw/zinc/03/23/60/168032360.db2.gz FDJQVAJHMSBHDB-VIFPVBQESA-N 1 0 165.236 1.673 40 0 ADABRO C[NH2+][C@@H](C)Cc1cccnc1 11570832 168032370 /nfs/dbraw/zinc/03/23/70/168032370.db2.gz BVETWLUZBSOORL-QMMMGPOBSA-N 1 0 150.225 1.232 40 0 in-vitro ADABRO C[NH2+][C@@H](C)CCc1cccnc1 62164332 168032490 /nfs/dbraw/zinc/03/24/90/168032490.db2.gz OSMRWMOEHMPHIL-VIFPVBQESA-N 1 0 164.252 1.622 40 0 ADABRO C[NH2+][C@@H](C)Cc1cccc(O)c1 33645864 168033040 /nfs/dbraw/zinc/03/30/40/168033040.db2.gz JSOOLYZYONLSQE-QMMMGPOBSA-N 1 0 165.236 1.543 40 0 ADABRO C[NH2+][C@@H](C)[C@@H](O)c1ccc(O)cc1 56401 168033153 /nfs/dbraw/zinc/03/31/53/168033153.db2.gz OXFGTKPPFSCSMA-OIBJUYFYSA-N 1 0 181.235 1.034 40 0 biogenic,world ADABRO C[NH2+][C@@H](C)[C@@H](OC)c1ccccc1 1613137 168033407 /nfs/dbraw/zinc/03/34/07/168033407.db2.gz DOVSRSGMFOLJSK-GXSJLCMTSA-N 1 0 179.263 1.982 40 0 ADABRO C[NH2+][C@@H](C)Cc1ccccc1O 1681229 168033608 /nfs/dbraw/zinc/03/36/08/168033608.db2.gz SAHBITMBCTXQOR-QMMMGPOBSA-N 1 0 165.236 1.543 40 0 ADABRO C[NH2+][C@@H](C)c1cc[nH]c1 78405791 168033938 /nfs/dbraw/zinc/03/39/38/168033938.db2.gz ZACOOMWVUXWIKY-LURJTMIESA-N 1 0 124.187 1.295 40 0 ADABRO C[NH2+][C@@H](C)c1ccc[nH]1 77260041 168034310 /nfs/dbraw/zinc/03/43/10/168034310.db2.gz QRVXWOMSWQKJDJ-LURJTMIESA-N 1 0 124.187 1.295 40 0 ADABRO C[NH2+][C@@H](C)c1ccn(C)c1 78405800 168034327 /nfs/dbraw/zinc/03/43/27/168034327.db2.gz JKVKDWZITVYZHN-ZETCQYMHSA-N 1 0 138.214 1.306 40 0 ADABRO C[NH2+][C@@H](C)c1cscn1 22861627 168034435 /nfs/dbraw/zinc/03/44/35/168034435.db2.gz QUTNDUPNKQCSGD-YFKPBYRVSA-N 1 0 142.227 1.424 40 0 ADABRO C[NH2+][C@@H](C)[C@H](O)c1cccc(O)c1 1998674 168034476 /nfs/dbraw/zinc/03/44/76/168034476.db2.gz KEEFJRKWMCQJLN-XVKPBYJWSA-N 1 0 181.235 1.034 40 0 ADABRO C[NH2+][C@@H](C)c1ccccc1N 90505348 168035523 /nfs/dbraw/zinc/03/55/23/168035523.db2.gz QBHUZMVIAUIZOA-ZETCQYMHSA-N 1 0 150.225 1.549 40 0 ADABRO C[NH2+][C@@H](C)[C@H](OC)c1ccccc1 8655165 168035643 /nfs/dbraw/zinc/03/56/43/168035643.db2.gz DOVSRSGMFOLJSK-ONGXEEELSA-N 1 0 179.263 1.982 40 0 ADABRO C[NH2+][C@@H](C)[C@H](O)c1ccc(O)cc1 56399 168035789 /nfs/dbraw/zinc/03/57/89/168035789.db2.gz OXFGTKPPFSCSMA-XVKPBYJWSA-N 1 0 181.235 1.034 40 0 biogenic,world ADABRO C[NH2+][C@@H](CO)c1cccs1 41167404 168036017 /nfs/dbraw/zinc/03/60/17/168036017.db2.gz HKRLITZJRQTPIC-LURJTMIESA-N 1 0 157.238 1.001 40 0 ADABRO CN[C@@H](C[NH3+])c1cccc(F)c1 50269800 168036184 /nfs/dbraw/zinc/03/61/84/168036184.db2.gz VOOAEMBLRKTARJ-VIFPVBQESA-N 1 0 168.215 1.045 40 0 ADABRO C[NH2+][C@@H](CN)c1cccc(C)c1 50269783 168036238 /nfs/dbraw/zinc/03/62/38/168036238.db2.gz LRDMTXOBQXSQOH-JTQLQIEISA-N 1 0 164.252 1.214 40 0 ADABRO C[NH2+][C@@H](COC)c1ccc(OC)cc1 42325769 168036247 /nfs/dbraw/zinc/03/62/47/168036247.db2.gz MFAMSKYZFBNUNN-NSHDSACASA-N 1 0 195.262 1.602 40 0 in-vitro ADABRO C[NH2+][C@@H](CF)c1ccccc1 72210136 168036521 /nfs/dbraw/zinc/03/65/21/168036521.db2.gz JSAXNKBEQLQLKN-VIFPVBQESA-N 1 0 153.200 1.917 40 0 ADABRO CN[C@@H](C[NH3+])c1ccccc1F 50269908 168036738 /nfs/dbraw/zinc/03/67/38/168036738.db2.gz QLJQXYUCKQSSQK-VIFPVBQESA-N 1 0 168.215 1.045 40 0 ADABRO C[NH2+][C@@H](CO)c1c(F)cccc1F 38121215 168036774 /nfs/dbraw/zinc/03/67/74/168036774.db2.gz YPLUUHIQUAXBLK-QMMMGPOBSA-N 1 0 187.189 1.218 40 0 ADABRO C[NH2+][C@@H](CO)c1cccc(Cl)c1 38121265 168036810 /nfs/dbraw/zinc/03/68/10/168036810.db2.gz CHEPJWDDXNOACQ-VIFPVBQESA-N 1 0 185.654 1.593 40 0 ADABRO CN[C@@H](C[NH3+])c1ccc(Cl)cc1 34120420 168036855 /nfs/dbraw/zinc/03/68/55/168036855.db2.gz KPQZISSEMVVSBK-VIFPVBQESA-N 1 0 184.670 1.559 40 0 ADABRO CN[C@@H](C[NH3+])c1ccc(F)cc1F 50269880 168036895 /nfs/dbraw/zinc/03/68/95/168036895.db2.gz ZFVRCXRJCONKFF-VIFPVBQESA-N 1 0 186.205 1.184 40 0 ADABRO C[NH2+][C@@H](CN)c1ccc(C)cc1 50269781 168037074 /nfs/dbraw/zinc/03/70/74/168037074.db2.gz SZGJSNBRNKEPLO-JTQLQIEISA-N 1 0 164.252 1.214 40 0 ADABRO C[NH2+][C@@H](CF)c1ccc(OC)cc1 72210138 168037080 /nfs/dbraw/zinc/03/70/80/168037080.db2.gz LSBVNZLNCFSZQJ-JTQLQIEISA-N 1 0 183.226 1.925 40 0 ADABRO C[NH2+][C@@H](CO)c1cc(F)ccc1F 38121373 168037158 /nfs/dbraw/zinc/03/71/58/168037158.db2.gz NCAAMLXJLMJCLU-VIFPVBQESA-N 1 0 187.189 1.218 40 0 ADABRO CN[C@@H](C[NH3+])c1cccc(Cl)c1 50269794 168037257 /nfs/dbraw/zinc/03/72/57/168037257.db2.gz CLPUFFJFFCYZOG-VIFPVBQESA-N 1 0 184.670 1.559 40 0 ADABRO C[NH2+][C@@H](CO)c1ccc(C)s1 41677358 168037325 /nfs/dbraw/zinc/03/73/25/168037325.db2.gz KOENPDDSJGMTCQ-ZETCQYMHSA-N 1 0 171.265 1.309 40 0 ADABRO C[NH2+][C@@H](CC(C)C)C(C)=O 39069299 168037328 /nfs/dbraw/zinc/03/73/28/168037328.db2.gz QYNXOJVUBSGDEY-QMMMGPOBSA-N 1 0 143.230 1.210 40 0 ADABRO C[NH2+][C@@H](CO)c1ccc(F)c(F)c1 38121217 168037394 /nfs/dbraw/zinc/03/73/94/168037394.db2.gz CVDVWPDOOIEPEA-VIFPVBQESA-N 1 0 187.189 1.218 40 0 ADABRO C[NH2+][C@@H](CO)c1cccc(C)c1 38121208 168037524 /nfs/dbraw/zinc/03/75/24/168037524.db2.gz KWQBQKSCFIFUMN-JTQLQIEISA-N 1 0 165.236 1.248 40 0 ADABRO C[NH2+][C@@H](CO)C1CCCCC1 1716811 168037607 /nfs/dbraw/zinc/03/76/07/168037607.db2.gz VPQWXXMDXYPVCB-VIFPVBQESA-N 1 0 157.257 1.147 40 0 ADABRO C[NH2+][C@@H](CO)c1ccc(C)cc1 38121274 168037633 /nfs/dbraw/zinc/03/76/33/168037633.db2.gz DZMFJBJWYCXBCT-JTQLQIEISA-N 1 0 165.236 1.248 40 0 ADABRO C[NH2+][C@@H](CO)c1cc(C)ccc1C 49671142 168037695 /nfs/dbraw/zinc/03/76/95/168037695.db2.gz UHMYHZGCCWORAV-NSHDSACASA-N 1 0 179.263 1.556 40 0 ADABRO C[NH2+][C@@H](CO)c1ccccc1Cl 38121301 168037792 /nfs/dbraw/zinc/03/77/92/168037792.db2.gz IFRZIQDSDXXFMS-VIFPVBQESA-N 1 0 185.654 1.593 40 0 ADABRO C[NH2+][C@@H](CO)c1ccccc1F 38121331 168037839 /nfs/dbraw/zinc/03/78/39/168037839.db2.gz SWODJQHWLVPOPX-VIFPVBQESA-N 1 0 169.199 1.079 40 0 ADABRO CN[C@@H](C[NH3+])c1cc(F)ccc1F 50269976 168037854 /nfs/dbraw/zinc/03/78/54/168037854.db2.gz ZPQZEYGTNOHXKM-VIFPVBQESA-N 1 0 186.205 1.184 40 0 ADABRO C[NH2+][C@@H](CO)c1ccc(F)cc1 38121281 168037951 /nfs/dbraw/zinc/03/79/51/168037951.db2.gz JTHNQVYPLKKNRQ-VIFPVBQESA-N 1 0 169.199 1.079 40 0 ADABRO C[NH2+][C@@H]1CCCCC[C@@H]1OC 44043897 168038218 /nfs/dbraw/zinc/03/82/18/168038218.db2.gz ANIBSQDHONZJQD-BDAKNGLRSA-N 1 0 157.257 1.554 40 0 ADABRO C[NH2+][C@@H]1CCCCCC[C@@H]1OC 44043926 168038238 /nfs/dbraw/zinc/03/82/38/168038238.db2.gz ZDRLOSHYSHMNHE-ZJUUUORDSA-N 1 0 171.284 1.944 40 0 ADABRO C[NH2+][C@@H]1CCCCCC[C@H]1OC 44043934 168038992 /nfs/dbraw/zinc/03/89/92/168038992.db2.gz ZDRLOSHYSHMNHE-NXEZZACHSA-N 1 0 171.284 1.944 40 0 ADABRO C[NH2+][C@@H](c1ccccc1)C(C)(C)O 5962405 168039885 /nfs/dbraw/zinc/03/98/85/168039885.db2.gz CFRCDYQRAPVYJS-JTQLQIEISA-N 1 0 179.263 1.718 40 0 ADABRO C[NH2+][C@@H]1CCCC[C@@H]1OC 37414308 168040223 /nfs/dbraw/zinc/04/02/23/168040223.db2.gz VTHIZWRFGSXXAA-SFYZADRCSA-N 1 0 143.230 1.163 40 0 ADABRO C[NH2+][C@@H]1CCCC[C@@H]1N(C)C1CC1 95079727 168040270 /nfs/dbraw/zinc/04/02/70/168040270.db2.gz AJKJKFGZIKLHKS-MNOVXSKESA-N 1 0 182.311 1.611 40 0 ADABRO C[NH2+][C@@H]1CCC[C@H]2OCC[C@@H]12 242648358 168040416 /nfs/dbraw/zinc/04/04/16/168040416.db2.gz QTZOMGRNAAXJGA-DJLDLDEBSA-N 1 0 155.241 1.163 40 0 ADABRO C[NH2+][C@@H]1CCN(C)Cc2ccccc21 96509726 168040548 /nfs/dbraw/zinc/04/05/48/168040548.db2.gz BUTAGLCLLZGFOA-GFCCVEGCSA-N 1 0 190.290 1.783 40 0 ADABRO C[NH2+][C@@H]1CCCc2c(O)cccc21 6481869 168040661 /nfs/dbraw/zinc/04/06/61/168040661.db2.gz MKWIVHLQLHTEHV-SNVBAGLBSA-N 1 0 177.247 1.989 40 0 ADABRO C[NH2+][C@@H]1CCCC[C@H]1OC(C)C 49894781 168040788 /nfs/dbraw/zinc/04/07/88/168040788.db2.gz ZSFUXOGVCXHENZ-NXEZZACHSA-N 1 0 171.284 1.942 40 0 ADABRO C[NH2+][C@@H]1CCCC[C@H]1OC 37414312 168040840 /nfs/dbraw/zinc/04/08/40/168040840.db2.gz VTHIZWRFGSXXAA-HTQZYQBOSA-N 1 0 143.230 1.163 40 0 ADABRO C[NH2+][C@@H]1CCCC[C@H]1N(C)C1CC1 95079729 168040865 /nfs/dbraw/zinc/04/08/65/168040865.db2.gz AJKJKFGZIKLHKS-GHMZBOCLSA-N 1 0 182.311 1.611 40 0 ADABRO C[NH2+][C@@H]1CCCC[C@@H]1OC(C)C 49894783 168040876 /nfs/dbraw/zinc/04/08/76/168040876.db2.gz ZSFUXOGVCXHENZ-ZJUUUORDSA-N 1 0 171.284 1.942 40 0 ADABRO C[NH2+][C@@H]1CCCC[C@@H]1N(C)C(C)C 100450602 168040949 /nfs/dbraw/zinc/04/09/49/168040949.db2.gz JMOLBPGYGHYUIG-MNOVXSKESA-N 1 0 184.327 1.857 40 0 ADABRO C[NH2+][C@@H]1CCCN2CCCC[C@H]12 83255413 168040966 /nfs/dbraw/zinc/04/09/66/168040966.db2.gz HWLXBPBFWALHTP-NXEZZACHSA-N 1 0 168.284 1.223 40 0 ADABRO C[NH2+][C@@H]1CCCCC[C@H]1OC 44043904 168041034 /nfs/dbraw/zinc/04/10/34/168041034.db2.gz ANIBSQDHONZJQD-RKDXNWHRSA-N 1 0 157.257 1.554 40 0 ADABRO C[NH2+][C@@H]1CCC[C@@H]2OCC[C@H]21 242648359 168041137 /nfs/dbraw/zinc/04/11/37/168041137.db2.gz QTZOMGRNAAXJGA-YIZRAAEISA-N 1 0 155.241 1.163 40 0 ADABRO C[NH2+][C@@H]1CCCC[C@H]1F 72210142 168041328 /nfs/dbraw/zinc/04/13/28/168041328.db2.gz ZCQXAHWKVKFEIH-RNFRBKRXSA-N 1 0 131.194 1.487 40 0 ADABRO C[NH2+][C@@H]1CCC[C@@H]2OCC[C@@H]21 225762849 168041426 /nfs/dbraw/zinc/04/14/26/168041426.db2.gz QTZOMGRNAAXJGA-HLTSFMKQSA-N 1 0 155.241 1.163 40 0 ADABRO C[NH2+][C@@H]1CCCC[C@@H]1N(C)C 95079622 168041510 /nfs/dbraw/zinc/04/15/10/168041510.db2.gz MGFSHCOCJMZNSV-BDAKNGLRSA-N 1 0 156.273 1.079 40 0 ADABRO C[NH2+][C@@H]1CCC[C@H]1OC(C)C 49894774 168041847 /nfs/dbraw/zinc/04/18/47/168041847.db2.gz NVEGVZVWUGZBAC-RKDXNWHRSA-N 1 0 157.257 1.552 40 0 ADABRO C[NH2+][C@@H]1CCCC[C@@H]1F 72210140 168041867 /nfs/dbraw/zinc/04/18/67/168041867.db2.gz ZCQXAHWKVKFEIH-NKWVEPMBSA-N 1 0 131.194 1.487 40 0 ADABRO C[NH2+][C@@H]1CCC[C@H]2OCC[C@H]12 225762892 168041986 /nfs/dbraw/zinc/04/19/86/168041986.db2.gz QTZOMGRNAAXJGA-IWSPIJDZSA-N 1 0 155.241 1.163 40 0 ADABRO C[NH2+][C@@H]1CCC[C@@H]1OC(C)C 49894776 168042008 /nfs/dbraw/zinc/04/20/08/168042008.db2.gz NVEGVZVWUGZBAC-BDAKNGLRSA-N 1 0 157.257 1.552 40 0 ADABRO C[NH2+][C@@H]1CCCC[C@H]1N(C)C(C)C 100450606 168042121 /nfs/dbraw/zinc/04/21/21/168042121.db2.gz JMOLBPGYGHYUIG-GHMZBOCLSA-N 1 0 184.327 1.857 40 0 ADABRO C[NH2+][C@@H]1COc2cc(OC)ccc2C1 84769268 168042302 /nfs/dbraw/zinc/04/23/02/168042302.db2.gz CIBNHDQUUIGNAH-VIFPVBQESA-N 1 0 193.246 1.218 40 0 ADABRO C[NH2+][C@@H]1CCc2c1cnn2CC(C)C 95098093 168042603 /nfs/dbraw/zinc/04/26/03/168042603.db2.gz GWICYCNECZLKKH-SNVBAGLBSA-N 1 0 193.294 1.746 40 0 ADABRO C[NH2+][C@@H]1C[C@@]12CCOc1ccccc12 218699301 168042682 /nfs/dbraw/zinc/04/26/82/168042682.db2.gz YOIIKXOTKDIITA-VXGBXAGGSA-N 1 0 189.258 1.699 40 0 ADABRO C[NH2+][C@@H]1CCc2c(OC)cccc21 42405137 168042982 /nfs/dbraw/zinc/04/29/82/168042982.db2.gz PQPUZCLGQCPJPP-SNVBAGLBSA-N 1 0 177.247 1.902 40 0 ADABRO C[NH2+][C@@H]1COc2ccc(Cl)cc2C1 84769933 168043234 /nfs/dbraw/zinc/04/32/34/168043234.db2.gz VJVYUSDYLARVIH-VIFPVBQESA-N 1 0 197.665 1.863 40 0 ADABRO C[NH2+][C@@H]1C[C@]12CCOc1ccccc12 218699456 168043388 /nfs/dbraw/zinc/04/33/88/168043388.db2.gz YOIIKXOTKDIITA-NEPJUHHUSA-N 1 0 189.258 1.699 40 0 ADABRO C[NH2+][C@@H]1COc2ccc(OC)cc2C1 84769281 168043485 /nfs/dbraw/zinc/04/34/85/168043485.db2.gz BTUIPFJISARBDC-VIFPVBQESA-N 1 0 193.246 1.218 40 0 ADABRO C[NH2+][C@@H]1COc2ccccc2[C@@H](O)C1 39648339 168043702 /nfs/dbraw/zinc/04/37/02/168043702.db2.gz JWUPWOYNGNTOKD-WPRPVWTQSA-N 1 0 193.246 1.091 40 0 in-man ADABRO C[NH2+][C@H]1CC[C@@H](C)CC1 104586675 168044022 /nfs/dbraw/zinc/04/40/22/168044022.db2.gz YBPHGVBAJQGYDH-ZKCHVHJHSA-N 1 0 127.231 1.785 40 0 in-vitro ADABRO C[NH2+][C@@H]1COc2ccccc2C1 33824761 168044049 /nfs/dbraw/zinc/04/40/49/168044049.db2.gz HXWYLYMFMGGCFE-VIFPVBQESA-N 1 0 163.220 1.210 40 0 ADABRO C[NH2+][C@@](C)(CO)c1ccccc1C 38121119 168044923 /nfs/dbraw/zinc/04/49/23/168044923.db2.gz PPWBXOXBHLKBLF-NSHDSACASA-N 1 0 179.263 1.422 40 0 ADABRO C[NH2+][C@@](C)(CO)c1ccccc1Cl 38121066 168045454 /nfs/dbraw/zinc/04/54/54/168045454.db2.gz QDERSRKNJSZMCQ-JTQLQIEISA-N 1 0 199.681 1.767 40 0 ADABRO C[NH2+][C@@](C)(CO)c1cccs1 70453234 168045695 /nfs/dbraw/zinc/04/56/95/168045695.db2.gz VSHRSXJWDXSRCS-QMMMGPOBSA-N 1 0 171.265 1.175 40 0 ADABRO C[NH2+][C@H](C(N)=O)c1cccc(Cl)c1 37869921 168048206 /nfs/dbraw/zinc/04/82/06/168048206.db2.gz KWIHZIOILGZQBA-QMMMGPOBSA-N 1 0 198.653 1.086 40 0 ADABRO C[NH2+][C@H](C)C(=O)c1ccccc1OC 41610750 168048504 /nfs/dbraw/zinc/04/85/04/168048504.db2.gz JKVDLNRJQFVERN-MRVPVSSYSA-N 1 0 193.246 1.486 40 0 in-vitro ADABRO C[NH2+][C@H](C)/C=C/c1cccnc1 70452800 168048561 /nfs/dbraw/zinc/04/85/61/168048561.db2.gz DKWCXDJZRVUCKW-VUHVRTRXSA-N 1 0 162.236 1.703 40 0 ADABRO C[NH2+][C@H](C)C(=O)c1ccccc1C 65743367 168048704 /nfs/dbraw/zinc/04/87/04/168048704.db2.gz PRGXFAWAMOFULD-SECBINFHSA-N 1 0 177.247 1.786 40 0 in-vitro ADABRO C[NH2+][C@H](C)C(=O)c1cccc(C)c1 65743369 168049516 /nfs/dbraw/zinc/04/95/16/168049516.db2.gz QDNXSIYWHYGMCD-SECBINFHSA-N 1 0 177.247 1.786 40 0 in-vitro ADABRO C[NH2+][C@H](C)Cc1ccc2c(c1)CCO2 299817258 168049788 /nfs/dbraw/zinc/04/97/88/168049788.db2.gz PLQTZOCLUHHCOI-SECBINFHSA-N 1 0 191.274 1.772 40 0 in-vitro ADABRO C[NH2+][C@H](C)CN1CCCCC1 22073595 168049887 /nfs/dbraw/zinc/04/98/87/168049887.db2.gz IQCHJZSBIAVNGG-SECBINFHSA-N 1 0 156.273 1.080 40 0 in-vitro ADABRO C[NH2+][C@H](C)CCc1cccnc1 62164334 168050295 /nfs/dbraw/zinc/05/02/95/168050295.db2.gz OSMRWMOEHMPHIL-SECBINFHSA-N 1 0 164.252 1.622 40 0 ADABRO C[NH2+][C@H](C)COc1ccccc1 1649057 168050391 /nfs/dbraw/zinc/05/03/91/168050391.db2.gz FDJQVAJHMSBHDB-SECBINFHSA-N 1 0 165.236 1.673 40 0 ADABRO C[NH2+][C@H](C)Cc1ccccc1O 2034673 168050464 /nfs/dbraw/zinc/05/04/64/168050464.db2.gz SAHBITMBCTXQOR-MRVPVSSYSA-N 1 0 165.236 1.543 40 0 ADABRO C[NH2+][C@H](C)Cc1cccnc1 11570833 168050559 /nfs/dbraw/zinc/05/05/59/168050559.db2.gz BVETWLUZBSOORL-MRVPVSSYSA-N 1 0 150.225 1.232 40 0 in-vitro ADABRO C[NH2+][C@H](C)[C@@H](O)c1ccc(O)cc1 56402 168050619 /nfs/dbraw/zinc/05/06/19/168050619.db2.gz OXFGTKPPFSCSMA-GMSGAONNSA-N 1 0 181.235 1.034 40 0 biogenic,world ADABRO C[NH2+][C@H](C)[C@@H](OC)c1ccccc1 1613138 168050832 /nfs/dbraw/zinc/05/08/32/168050832.db2.gz DOVSRSGMFOLJSK-MWLCHTKSSA-N 1 0 179.263 1.982 40 0 ADABRO C[NH2+][C@H](C)CSC(F)(F)F 95918300 168051085 /nfs/dbraw/zinc/05/10/85/168051085.db2.gz WEKOBQHTWSAGHY-SCSAIBSYSA-N 1 0 173.203 1.847 40 0 ADABRO C[NH2+][C@H](C)[C@H](OC)c1ccccc1 8655166 168051509 /nfs/dbraw/zinc/05/15/09/168051509.db2.gz DOVSRSGMFOLJSK-KOLCDFICSA-N 1 0 179.263 1.982 40 0 ADABRO C[NH2+][C@H](C)c1ccc[nH]1 77260042 168051678 /nfs/dbraw/zinc/05/16/78/168051678.db2.gz QRVXWOMSWQKJDJ-ZCFIWIBFSA-N 1 0 124.187 1.295 40 0 ADABRO C[NH2+][C@H](C)c1cscn1 22861630 168051745 /nfs/dbraw/zinc/05/17/45/168051745.db2.gz QUTNDUPNKQCSGD-RXMQYKEDSA-N 1 0 142.227 1.424 40 0 ADABRO C[NH2+][C@H](CC(C)C)C(C)=O 39069300 168051949 /nfs/dbraw/zinc/05/19/49/168051949.db2.gz QYNXOJVUBSGDEY-MRVPVSSYSA-N 1 0 143.230 1.210 40 0 ADABRO C[NH2+][C@H](C)c1ccccc1N 90505349 168052164 /nfs/dbraw/zinc/05/21/64/168052164.db2.gz QBHUZMVIAUIZOA-SSDOTTSWSA-N 1 0 150.225 1.549 40 0 ADABRO C[NH2+][C@H](C)[C@H](O)c1ccc(O)cc1 56400 168052429 /nfs/dbraw/zinc/05/24/29/168052429.db2.gz OXFGTKPPFSCSMA-XCBNKYQSSA-N 1 0 181.235 1.034 40 0 biogenic,world ADABRO C[NH2+][C@H](C)c1cc[nH]c1 78405794 168052585 /nfs/dbraw/zinc/05/25/85/168052585.db2.gz ZACOOMWVUXWIKY-ZCFIWIBFSA-N 1 0 124.187 1.295 40 0 ADABRO C[NH2+][C@H](C)c1ccn(C)c1 78405807 168052773 /nfs/dbraw/zinc/05/27/73/168052773.db2.gz JKVKDWZITVYZHN-SSDOTTSWSA-N 1 0 138.214 1.306 40 0 ADABRO C[NH2+][C@H](CO)c1cccs1 41167406 168053100 /nfs/dbraw/zinc/05/31/00/168053100.db2.gz HKRLITZJRQTPIC-ZCFIWIBFSA-N 1 0 157.238 1.001 40 0 ADABRO CN[C@H](C[NH3+])c1ccc(F)cc1F 50269881 168053119 /nfs/dbraw/zinc/05/31/19/168053119.db2.gz ZFVRCXRJCONKFF-SECBINFHSA-N 1 0 186.205 1.184 40 0 ADABRO CN[C@H](C[NH3+])c1cc(F)ccc1F 50269977 168053276 /nfs/dbraw/zinc/05/32/76/168053276.db2.gz ZPQZEYGTNOHXKM-SECBINFHSA-N 1 0 186.205 1.184 40 0 ADABRO C[NH2+][C@H](CO)c1c(F)cccc1F 38121216 168053290 /nfs/dbraw/zinc/05/32/90/168053290.db2.gz YPLUUHIQUAXBLK-MRVPVSSYSA-N 1 0 187.189 1.218 40 0 ADABRO C[NH2+][C@H](CO)c1ccc(F)c(F)c1 38121218 168053395 /nfs/dbraw/zinc/05/33/95/168053395.db2.gz CVDVWPDOOIEPEA-SECBINFHSA-N 1 0 187.189 1.218 40 0 ADABRO C[NH2+][C@H](CO)c1cccc(Cl)c1 38121266 168053497 /nfs/dbraw/zinc/05/34/97/168053497.db2.gz CHEPJWDDXNOACQ-SECBINFHSA-N 1 0 185.654 1.593 40 0 ADABRO C[NH2+][C@H](CF)c1ccccc1 72210137 168053538 /nfs/dbraw/zinc/05/35/38/168053538.db2.gz JSAXNKBEQLQLKN-SECBINFHSA-N 1 0 153.200 1.917 40 0 ADABRO C[NH2+][C@H](CO)c1ccc(C)cc1 38121273 168053596 /nfs/dbraw/zinc/05/35/96/168053596.db2.gz DZMFJBJWYCXBCT-SNVBAGLBSA-N 1 0 165.236 1.248 40 0 ADABRO C[NH2+][C@H](CO)C1CCCCC1 5605321 168053605 /nfs/dbraw/zinc/05/36/05/168053605.db2.gz VPQWXXMDXYPVCB-SECBINFHSA-N 1 0 157.257 1.147 40 0 ADABRO C[NH2+][C@H](CO)c1ccccc1F 38121332 168053780 /nfs/dbraw/zinc/05/37/80/168053780.db2.gz SWODJQHWLVPOPX-SECBINFHSA-N 1 0 169.199 1.079 40 0 ADABRO CN[C@H](C[NH3+])c1ccccc1F 50269909 168053828 /nfs/dbraw/zinc/05/38/28/168053828.db2.gz QLJQXYUCKQSSQK-SECBINFHSA-N 1 0 168.215 1.045 40 0 ADABRO C[NH2+][C@H](CN)c1cccc(C)c1 50269782 168053906 /nfs/dbraw/zinc/05/39/06/168053906.db2.gz LRDMTXOBQXSQOH-SNVBAGLBSA-N 1 0 164.252 1.214 40 0 ADABRO C[NH2+][C@H](CO)c1cc(F)ccc1F 38121374 168054025 /nfs/dbraw/zinc/05/40/25/168054025.db2.gz NCAAMLXJLMJCLU-SECBINFHSA-N 1 0 187.189 1.218 40 0 ADABRO CN[C@H](C[NH3+])c1cccc(Cl)c1 50269795 168054113 /nfs/dbraw/zinc/05/41/13/168054113.db2.gz CLPUFFJFFCYZOG-SECBINFHSA-N 1 0 184.670 1.559 40 0 ADABRO C[NH2+][C@H](COC)c1ccc(OC)cc1 42325772 168054139 /nfs/dbraw/zinc/05/41/39/168054139.db2.gz MFAMSKYZFBNUNN-LLVKDONJSA-N 1 0 195.262 1.602 40 0 in-vitro ADABRO C[NH2+][C@H](CN)c1ccc(C)cc1 50269780 168054179 /nfs/dbraw/zinc/05/41/79/168054179.db2.gz SZGJSNBRNKEPLO-SNVBAGLBSA-N 1 0 164.252 1.214 40 0 ADABRO C[NH2+][C@H](CO)c1cc(C)ccc1C 49671141 168054227 /nfs/dbraw/zinc/05/42/27/168054227.db2.gz UHMYHZGCCWORAV-LLVKDONJSA-N 1 0 179.263 1.556 40 0 ADABRO C[NH2+][C@H](CF)c1ccc(OC)cc1 72210139 168054293 /nfs/dbraw/zinc/05/42/93/168054293.db2.gz LSBVNZLNCFSZQJ-SNVBAGLBSA-N 1 0 183.226 1.925 40 0 ADABRO C[NH2+][C@H](CO)c1ccc(F)cc1 38121282 168054316 /nfs/dbraw/zinc/05/43/16/168054316.db2.gz JTHNQVYPLKKNRQ-SECBINFHSA-N 1 0 169.199 1.079 40 0 ADABRO C[NH2+][C@H](CO)c1cccc(C)c1 38121207 168054368 /nfs/dbraw/zinc/05/43/68/168054368.db2.gz KWQBQKSCFIFUMN-SNVBAGLBSA-N 1 0 165.236 1.248 40 0 ADABRO CN[C@H](C[NH3+])c1ccc(Cl)cc1 34120421 168054574 /nfs/dbraw/zinc/05/45/74/168054574.db2.gz KPQZISSEMVVSBK-SECBINFHSA-N 1 0 184.670 1.559 40 0 ADABRO C[NH2+][C@H](CO)c1ccc(C)s1 41677354 168054601 /nfs/dbraw/zinc/05/46/01/168054601.db2.gz KOENPDDSJGMTCQ-SSDOTTSWSA-N 1 0 171.265 1.309 40 0 ADABRO C[NH2+][C@H](CO)c1ccccc1Cl 38121302 168054650 /nfs/dbraw/zinc/05/46/50/168054650.db2.gz IFRZIQDSDXXFMS-SECBINFHSA-N 1 0 185.654 1.593 40 0 ADABRO CN[C@H](C[NH3+])c1cccc(F)c1 50269801 168054727 /nfs/dbraw/zinc/05/47/27/168054727.db2.gz VOOAEMBLRKTARJ-SECBINFHSA-N 1 0 168.215 1.045 40 0 ADABRO C[NH2+][C@H]1CCCCC[C@@H]1OC 44043900 168055124 /nfs/dbraw/zinc/05/51/24/168055124.db2.gz ANIBSQDHONZJQD-IUCAKERBSA-N 1 0 157.257 1.554 40 0 ADABRO C[NH2+][C@H]1CCCC[C@@H]1OC(C)C 49894779 168055199 /nfs/dbraw/zinc/05/51/99/168055199.db2.gz ZSFUXOGVCXHENZ-UWVGGRQHSA-N 1 0 171.284 1.942 40 0 ADABRO C[NH2+][C@H]1CCCCCC[C@@H]1OC 44043930 168055286 /nfs/dbraw/zinc/05/52/86/168055286.db2.gz ZDRLOSHYSHMNHE-UWVGGRQHSA-N 1 0 171.284 1.944 40 0 ADABRO C[NH2+][C@H]1CCCC[C@@H]1OC 37414310 168055569 /nfs/dbraw/zinc/05/55/69/168055569.db2.gz VTHIZWRFGSXXAA-YUMQZZPRSA-N 1 0 143.230 1.163 40 0 ADABRO C[NH2+][C@H](c1ccccc1)C(C)(C)O 1602563 168055571 /nfs/dbraw/zinc/05/55/71/168055571.db2.gz CFRCDYQRAPVYJS-SNVBAGLBSA-N 1 0 179.263 1.718 40 0 ADABRO C[NH2+][C@H]1CCCC[C@@H]1F 72210141 168055679 /nfs/dbraw/zinc/05/56/79/168055679.db2.gz ZCQXAHWKVKFEIH-BQBZGAKWSA-N 1 0 131.194 1.487 40 0 ADABRO C[NH2+][C@H]1CCCCC[C@H]1OC 44043908 168055768 /nfs/dbraw/zinc/05/57/68/168055768.db2.gz ANIBSQDHONZJQD-DTWKUNHWSA-N 1 0 157.257 1.554 40 0 ADABRO C[NH2+][C@H]1CCCCCC[C@H]1OC 44043937 168055808 /nfs/dbraw/zinc/05/58/08/168055808.db2.gz ZDRLOSHYSHMNHE-VHSXEESVSA-N 1 0 171.284 1.944 40 0 ADABRO C[NH2+][C@H]1CCCC[C@@H]1N(C)C(C)C 43813214 168056250 /nfs/dbraw/zinc/05/62/50/168056250.db2.gz JMOLBPGYGHYUIG-QWRGUYRKSA-N 1 0 184.327 1.857 40 0 ADABRO C[NH2+][C@H]1CCCC[C@@H]1N(C)C1CC1 95079728 168056359 /nfs/dbraw/zinc/05/63/59/168056359.db2.gz AJKJKFGZIKLHKS-QWRGUYRKSA-N 1 0 182.311 1.611 40 0 ADABRO C[NH2+][C@H]1CCCC[C@H]1F 72210143 168056736 /nfs/dbraw/zinc/05/67/36/168056736.db2.gz ZCQXAHWKVKFEIH-RQJHMYQMSA-N 1 0 131.194 1.487 40 0 ADABRO C[NH2+][C@H]1CCCC[C@H]1N(C)C 95079625 168056977 /nfs/dbraw/zinc/05/69/77/168056977.db2.gz MGFSHCOCJMZNSV-DTWKUNHWSA-N 1 0 156.273 1.079 40 0 ADABRO C[NH2+][C@H]1CCCC[C@H]1OC 37414314 168057080 /nfs/dbraw/zinc/05/70/80/168057080.db2.gz VTHIZWRFGSXXAA-JGVFFNPUSA-N 1 0 143.230 1.163 40 0 ADABRO C[NH2+][C@H]1CCCC[C@H]1OC(C)C 49894777 168057093 /nfs/dbraw/zinc/05/70/93/168057093.db2.gz ZSFUXOGVCXHENZ-VHSXEESVSA-N 1 0 171.284 1.942 40 0 ADABRO C[NH2+][C@H]1CCC[C@H]1OC(C)C 49894771 168057332 /nfs/dbraw/zinc/05/73/32/168057332.db2.gz NVEGVZVWUGZBAC-DTWKUNHWSA-N 1 0 157.257 1.552 40 0 ADABRO C[NH2+][C@H]1CCN(C)Cc2ccccc21 96509727 168057490 /nfs/dbraw/zinc/05/74/90/168057490.db2.gz BUTAGLCLLZGFOA-LBPRGKRZSA-N 1 0 190.290 1.783 40 0 ADABRO C[NH2+][C@H]1CCC[C@@H]1OC(C)C 49894773 168057593 /nfs/dbraw/zinc/05/75/93/168057593.db2.gz NVEGVZVWUGZBAC-IUCAKERBSA-N 1 0 157.257 1.552 40 0 ADABRO C[NH2+][C@H]1CCCC[C@H]1N(C)C1CC1 95079730 168057895 /nfs/dbraw/zinc/05/78/95/168057895.db2.gz AJKJKFGZIKLHKS-WDEREUQCSA-N 1 0 182.311 1.611 40 0 ADABRO C[NH2+][C@H]1CCCC[C@H]1N(C)C(C)C 43813212 168057902 /nfs/dbraw/zinc/05/79/02/168057902.db2.gz JMOLBPGYGHYUIG-WDEREUQCSA-N 1 0 184.327 1.857 40 0 ADABRO C[NH2+][C@H]1CCCc2c(O)cccc21 5574788 168057979 /nfs/dbraw/zinc/05/79/79/168057979.db2.gz MKWIVHLQLHTEHV-JTQLQIEISA-N 1 0 177.247 1.989 40 0 ADABRO C[NH2+][C@H]1CCCN2CCCC[C@H]12 83255415 168058076 /nfs/dbraw/zinc/05/80/76/168058076.db2.gz HWLXBPBFWALHTP-VHSXEESVSA-N 1 0 168.284 1.223 40 0 ADABRO C[NH2+][C@H]1COc2ccccc2[C@H](O)C1 39648340 168058624 /nfs/dbraw/zinc/05/86/24/168058624.db2.gz JWUPWOYNGNTOKD-PSASIEDQSA-N 1 0 193.246 1.091 40 0 in-man ADABRO C[NH2+][C@H]1C[C@]12CCOc1ccccc12 218699552 168058895 /nfs/dbraw/zinc/05/88/95/168058895.db2.gz YOIIKXOTKDIITA-RYUDHWBXSA-N 1 0 189.258 1.699 40 0 ADABRO C[NH2+][C@H]1COc2ccc(OC)cc2C1 84769278 168058897 /nfs/dbraw/zinc/05/88/97/168058897.db2.gz BTUIPFJISARBDC-SECBINFHSA-N 1 0 193.246 1.218 40 0 ADABRO C[NH2+][C@H]1COc2cc(OC)ccc2C1 84769266 168059381 /nfs/dbraw/zinc/05/93/81/168059381.db2.gz CIBNHDQUUIGNAH-SECBINFHSA-N 1 0 193.246 1.218 40 0 ADABRO C[NH2+][C@H]1CCc2c1cnn2CC(C)C 95098094 168059513 /nfs/dbraw/zinc/05/95/13/168059513.db2.gz GWICYCNECZLKKH-JTQLQIEISA-N 1 0 193.294 1.746 40 0 ADABRO C[NH2+][C@H]1CCc2c(OC)cccc21 42405139 168059977 /nfs/dbraw/zinc/05/99/77/168059977.db2.gz PQPUZCLGQCPJPP-JTQLQIEISA-N 1 0 177.247 1.902 40 0 ADABRO C[NH2+][C@H]1COc2ccc(Cl)cc2C1 84769931 168060017 /nfs/dbraw/zinc/06/00/17/168060017.db2.gz VJVYUSDYLARVIH-SECBINFHSA-N 1 0 197.665 1.863 40 0 ADABRO C[NH2+][C@H]1COc2ccccc2C1 33824760 168060222 /nfs/dbraw/zinc/06/02/22/168060222.db2.gz HXWYLYMFMGGCFE-SECBINFHSA-N 1 0 163.220 1.210 40 0 ADABRO C[NH2+][C@H]1C[C@@]12CCOc1ccccc12 218699385 168060323 /nfs/dbraw/zinc/06/03/23/168060323.db2.gz YOIIKXOTKDIITA-NWDGAFQWSA-N 1 0 189.258 1.699 40 0 ADABRO C[NH2+][C@](C)(CO)c1cccs1 70453233 168060653 /nfs/dbraw/zinc/06/06/53/168060653.db2.gz VSHRSXJWDXSRCS-MRVPVSSYSA-N 1 0 171.265 1.175 40 0 ADABRO C[NH2+][C@](C)(CO)c1ccccc1C 38121118 168060876 /nfs/dbraw/zinc/06/08/76/168060876.db2.gz PPWBXOXBHLKBLF-LLVKDONJSA-N 1 0 179.263 1.422 40 0 ADABRO C[NH2+][C@](C)(CO)c1ccccc1Cl 38121065 168061966 /nfs/dbraw/zinc/06/19/66/168061966.db2.gz QDERSRKNJSZMCQ-SNVBAGLBSA-N 1 0 199.681 1.767 40 0 ADABRO CNc1cc(C)c([C@@H](C)[NH3+])cn1 72223062 168062259 /nfs/dbraw/zinc/06/22/59/168062259.db2.gz VDCWNARUKIISNJ-SSDOTTSWSA-N 1 0 165.240 1.451 40 0 ADABRO CNc1cc(C)c([C@@H]2CCC[NH2+]2)cn1 72219022 168062814 /nfs/dbraw/zinc/06/28/14/168062814.db2.gz ICCXGJOCPXOYJF-JTQLQIEISA-N 1 0 191.278 1.856 40 0 ADABRO CNc1cc(C)c([C@H]2CCC[NH2+]2)cn1 72219023 168062979 /nfs/dbraw/zinc/06/29/79/168062979.db2.gz ICCXGJOCPXOYJF-SNVBAGLBSA-N 1 0 191.278 1.856 40 0 ADABRO CNc1c(F)cccc1C[NH3+] 82631973 168063382 /nfs/dbraw/zinc/06/33/82/168063382.db2.gz XXKVZGBXSYQEJM-UHFFFAOYSA-N 1 0 154.188 1.326 40 0 ADABRO CNc1cc(C)c([C@H](C)[NH3+])cn1 72223063 168063475 /nfs/dbraw/zinc/06/34/75/168063475.db2.gz VDCWNARUKIISNJ-ZETCQYMHSA-N 1 0 165.240 1.451 40 0 ADABRO CNc1cc(C)nc([C@@H]2CCC[NH2+]2)n1 19686540 168064205 /nfs/dbraw/zinc/06/42/05/168064205.db2.gz LKBIXJCVVXFEQB-QMMMGPOBSA-N 1 0 192.266 1.251 40 0 ADABRO CNc1cc(C)[nH+]c(C)c1 38972874 168064468 /nfs/dbraw/zinc/06/44/68/168064468.db2.gz WAJRZAKFGHYSOY-UHFFFAOYSA-N 1 0 136.198 1.740 40 0 in-vitro ADABRO C[NH2+]c1cc2ccccc2c(=O)[nH]1 37757123 168064493 /nfs/dbraw/zinc/06/44/93/168064493.db2.gz CSWIHFSPKUCLPC-UHFFFAOYSA-N 1 0 174.203 1.570 40 0 in-vitro ADABRO CNc1cc(C2CC[NH2+]CC2)ccn1 205684884 168064677 /nfs/dbraw/zinc/06/46/77/168064677.db2.gz HEIPJUJMCDSRDD-UHFFFAOYSA-N 1 0 191.278 1.590 40 0 ADABRO CNc1cc(C)nc([C@H]2CCC[NH2+]2)n1 19686542 168065025 /nfs/dbraw/zinc/06/50/25/168065025.db2.gz LKBIXJCVVXFEQB-MRVPVSSYSA-N 1 0 192.266 1.251 40 0 ADABRO CNc1cc(N2CCCC2)cc[nH+]1 1703096 168065166 /nfs/dbraw/zinc/06/51/66/168065166.db2.gz FBGXCUIMXYYEEZ-UHFFFAOYSA-N 1 0 177.251 1.724 40 0 ADABRO CNc1ccc([C@@H]2CCC[NH2+]2)cn1 72212458 168066207 /nfs/dbraw/zinc/06/62/07/168066207.db2.gz NOIDUIUHQPRGPH-VIFPVBQESA-N 1 0 177.251 1.548 40 0 ADABRO CNc1ccc([C@@H]2CCC[NH2+]2)c(C)n1 72219082 168066281 /nfs/dbraw/zinc/06/62/81/168066281.db2.gz LBUDROHJUSJYKU-JTQLQIEISA-N 1 0 191.278 1.856 40 0 ADABRO CNc1ccc([C@H]2CCCC[NH2+]2)cn1 72212489 168066330 /nfs/dbraw/zinc/06/63/30/168066330.db2.gz NOBKFCFQFRMIDX-SNVBAGLBSA-N 1 0 191.278 1.938 40 0 ADABRO CNc1ccc([C@@H](C)[NH3+])cn1 72225111 168066351 /nfs/dbraw/zinc/06/63/51/168066351.db2.gz BASAPCGWVIIGSV-ZCFIWIBFSA-N 1 0 151.213 1.143 40 0 ADABRO CNc1ccc([C@H]2CCC[NH2+]2)cn1 72212459 168066408 /nfs/dbraw/zinc/06/64/08/168066408.db2.gz NOIDUIUHQPRGPH-SECBINFHSA-N 1 0 177.251 1.548 40 0 ADABRO CNc1ccc([C@@H]2CCCC[NH2+]2)cn1 72212488 168066934 /nfs/dbraw/zinc/06/69/34/168066934.db2.gz NOBKFCFQFRMIDX-JTQLQIEISA-N 1 0 191.278 1.938 40 0 ADABRO CNc1ccc([C@H](C)[NH3+])cn1 72225110 168067081 /nfs/dbraw/zinc/06/70/81/168067081.db2.gz BASAPCGWVIIGSV-LURJTMIESA-N 1 0 151.213 1.143 40 0 ADABRO CNc1ccc([C@@H](C)[NH3+])c(C)n1 72224104 168067148 /nfs/dbraw/zinc/06/71/48/168067148.db2.gz FJMOHQDZGJEOQT-ZCFIWIBFSA-N 1 0 165.240 1.451 40 0 ADABRO CNc1ccc([C@H]2CCC[NH2+]2)c(C)n1 72219083 168067233 /nfs/dbraw/zinc/06/72/33/168067233.db2.gz LBUDROHJUSJYKU-SNVBAGLBSA-N 1 0 191.278 1.856 40 0 ADABRO CNc1ccc([C@@H]2CCC[N@@H+]2C)cn1 72212461 168067435 /nfs/dbraw/zinc/06/74/35/168067435.db2.gz NASUCXYCYPUPNH-JTQLQIEISA-N 1 0 191.278 1.890 40 0 ADABRO CNc1ccc([C@H](C)[NH3+])c(C)n1 72224105 168067467 /nfs/dbraw/zinc/06/74/67/168067467.db2.gz FJMOHQDZGJEOQT-LURJTMIESA-N 1 0 165.240 1.451 40 0 ADABRO CNc1ccc([C@H]2CCC[N@@H+]2C)cn1 72212462 168067561 /nfs/dbraw/zinc/06/75/61/168067561.db2.gz NASUCXYCYPUPNH-SNVBAGLBSA-N 1 0 191.278 1.890 40 0 ADABRO CNc1c[nH+]c2c(c1)CCCN2 96125874 168068749 /nfs/dbraw/zinc/06/87/49/168068749.db2.gz NETCTOIXMYWXNR-UHFFFAOYSA-N 1 0 163.224 1.481 40 0 ADABRO CNc1c[nH+]cc2c1NCCC2 90505473 168071117 /nfs/dbraw/zinc/07/11/17/168071117.db2.gz OOFXZLLJFGZTGO-UHFFFAOYSA-N 1 0 163.224 1.481 40 0 ADABRO CNc1ncc(C[NH2+]CC(C)C)cn1 62717450 168071402 /nfs/dbraw/zinc/07/14/02/168071402.db2.gz QAEKOFUKEKPWDU-UHFFFAOYSA-N 1 0 194.282 1.264 40 0 ADABRO CNc1ncccc1[C@H]1CCC[N@@H+]1C 72212522 168071405 /nfs/dbraw/zinc/07/14/05/168071405.db2.gz PDEGTELWSREIME-SNVBAGLBSA-N 1 0 191.278 1.890 40 0 ADABRO CNc1ncccc1[C@H]1CCCC[NH2+]1 72212549 168071433 /nfs/dbraw/zinc/07/14/33/168071433.db2.gz HBRPIFSYENJMGI-SNVBAGLBSA-N 1 0 191.278 1.938 40 0 ADABRO CNc1nccc([C@H]2CCCC[NH2+]2)n1 72367590 168071661 /nfs/dbraw/zinc/07/16/61/168071661.db2.gz DHBYGOREGHFVPG-MRVPVSSYSA-N 1 0 192.266 1.333 40 0 ADABRO CNc1ncccc1[C@@H]1CCC[N@@H+]1C 72212521 168071803 /nfs/dbraw/zinc/07/18/03/168071803.db2.gz PDEGTELWSREIME-JTQLQIEISA-N 1 0 191.278 1.890 40 0 ADABRO CNc1nccc([C@@H]2CCCC[NH2+]2)n1 72367589 168072030 /nfs/dbraw/zinc/07/20/30/168072030.db2.gz DHBYGOREGHFVPG-QMMMGPOBSA-N 1 0 192.266 1.333 40 0 ADABRO CNc1ncc([C@H]2CCC[NH2+]2)cc1C 72218963 168072107 /nfs/dbraw/zinc/07/21/07/168072107.db2.gz XSUQCDPGIXDMSQ-SNVBAGLBSA-N 1 0 191.278 1.856 40 0 ADABRO CNc1ncc([C@H](C)[NH3+])cc1C 72222024 168072111 /nfs/dbraw/zinc/07/21/11/168072111.db2.gz ZARYMHHZNAYFGI-ZETCQYMHSA-N 1 0 165.240 1.451 40 0 ADABRO CNc1ncc(C[NH2+]C(C)C)cn1 62717473 168072145 /nfs/dbraw/zinc/07/21/45/168072145.db2.gz HQEQUADRWOMAIQ-UHFFFAOYSA-N 1 0 180.255 1.016 40 0 ADABRO CNc1ncccc1C1=[NH+]CCC1 72212517 168072293 /nfs/dbraw/zinc/07/22/93/168072293.db2.gz GJSAFBROPDJCSH-UHFFFAOYSA-N 1 0 175.235 1.706 40 0 ADABRO CNc1ncc([C@@H](C)[NH3+])cc1C 72222023 168072372 /nfs/dbraw/zinc/07/23/72/168072372.db2.gz ZARYMHHZNAYFGI-SSDOTTSWSA-N 1 0 165.240 1.451 40 0 ADABRO CNc1ncccc1[C@@H]1CCCC[NH2+]1 72212548 168072632 /nfs/dbraw/zinc/07/26/32/168072632.db2.gz HBRPIFSYENJMGI-JTQLQIEISA-N 1 0 191.278 1.938 40 0 ADABRO CNc1ncc(C[NH2+]C(C)(C)C)cn1 62717428 168072644 /nfs/dbraw/zinc/07/26/44/168072644.db2.gz RFKVSQWDESCQHZ-UHFFFAOYSA-N 1 0 194.282 1.406 40 0 ADABRO CNc1ncccc1[C@@H]1CCC[NH2+]1 72212518 168072717 /nfs/dbraw/zinc/07/27/17/168072717.db2.gz CPEBPEPPXTWXMT-VIFPVBQESA-N 1 0 177.251 1.548 40 0 ADABRO CNc1ncccc1[C@H]1CCC[NH2+]1 72212519 168072778 /nfs/dbraw/zinc/07/27/78/168072778.db2.gz CPEBPEPPXTWXMT-SECBINFHSA-N 1 0 177.251 1.548 40 0 ADABRO CNc1ncc([C@@H]2CCC[NH2+]2)cc1C 72218962 168072973 /nfs/dbraw/zinc/07/29/73/168072973.db2.gz XSUQCDPGIXDMSQ-JTQLQIEISA-N 1 0 191.278 1.856 40 0 ADABRO COC(=O)/C=C/C[NH2+]C(C)(C)C 1722217 168078229 /nfs/dbraw/zinc/07/82/29/168078229.db2.gz WNCCVPOSVFFCIO-AATRIKPKSA-N 1 0 171.240 1.104 40 0 ADABRO COC(=O)/C=C\C[NH2+]C(C)(C)C 31947139 168079343 /nfs/dbraw/zinc/07/93/43/168079343.db2.gz WNCCVPOSVFFCIO-WAYWQWQTSA-N 1 0 171.240 1.104 40 0 ADABRO COC(=O)C(C)(C)[N@@H+]1CCC[C@@H](C)C1 22123072 168079526 /nfs/dbraw/zinc/07/95/26/168079526.db2.gz MPRJYVLTEAPONN-SECBINFHSA-N 1 0 199.294 1.670 40 0 ADABRO COC(=O)C(C)(C)[NH+]1CCCCC1 22123060 168079560 /nfs/dbraw/zinc/07/95/60/168079560.db2.gz SLRRABNGOAECFT-UHFFFAOYSA-N 1 0 185.267 1.424 40 0 ADABRO COC(=O)C(C)(C)[NH+]1CCCCCC1 22123130 168079885 /nfs/dbraw/zinc/07/98/85/168079885.db2.gz NZXQLIACHUZDQD-UHFFFAOYSA-N 1 0 199.294 1.814 40 0 ADABRO COC(=O)C(C)(C)[N@@H+]1CCCC[C@H]1C 22123068 168080015 /nfs/dbraw/zinc/08/00/15/168080015.db2.gz VWQRHCLTHPDUKC-SECBINFHSA-N 1 0 199.294 1.812 40 0 ADABRO COC(=O)C(C)(C)[NH+]1CCC(C)CC1 22123080 168080253 /nfs/dbraw/zinc/08/02/53/168080253.db2.gz WWAFYWAFOJPPJY-UHFFFAOYSA-N 1 0 199.294 1.670 40 0 ADABRO COC(=O)C(C)(C)[C@@H]1CCC[NH2+]C1 90225702 168080654 /nfs/dbraw/zinc/08/06/54/168080654.db2.gz QENSNLDBNYVJNP-MRVPVSSYSA-N 1 0 185.267 1.185 40 0 in-vitro ADABRO COC(=O)C(C)(C)[NH+]1CCCC1 22123056 168080708 /nfs/dbraw/zinc/08/07/08/168080708.db2.gz MAYDCPNDGCAZET-UHFFFAOYSA-N 1 0 171.240 1.034 40 0 ADABRO COC(=O)C(C)(C)[N@@H+]1CCC[C@H](C)C1 22123076 168080717 /nfs/dbraw/zinc/08/07/17/168080717.db2.gz MPRJYVLTEAPONN-VIFPVBQESA-N 1 0 199.294 1.670 40 0 ADABRO COC(=O)C(C)(C)[N@@H+]1CCCC[C@@H]1C 22123064 168080932 /nfs/dbraw/zinc/08/09/32/168080932.db2.gz VWQRHCLTHPDUKC-VIFPVBQESA-N 1 0 199.294 1.812 40 0 ADABRO COC(=O)C(C)(C)[C@H]1CCC[NH2+]C1 90225703 168081028 /nfs/dbraw/zinc/08/10/28/168081028.db2.gz QENSNLDBNYVJNP-QMMMGPOBSA-N 1 0 185.267 1.185 40 0 in-vitro ADABRO COC(=O)C1(C[NH3+])CCCCCC1 53737985 168081454 /nfs/dbraw/zinc/08/14/54/168081454.db2.gz OPSKAXDOYPUZLH-UHFFFAOYSA-N 1 0 185.267 1.459 40 0 ADABRO COC(=O)C12CCC(C[NH3+])(CC1)CC2 168105869 168082371 /nfs/dbraw/zinc/08/23/71/168082371.db2.gz IFLWFAYRFUPNPT-UHFFFAOYSA-N 1 0 197.278 1.459 40 0 ADABRO COC(=O)CCC[NH+]1CCC(C)CC1 22538773 168084560 /nfs/dbraw/zinc/08/45/60/168084560.db2.gz OWFHOORTUFMLHZ-UHFFFAOYSA-N 1 0 199.294 1.672 40 0 ADABRO COC(=O)CCC[NH+]1CCCC1 2015771 168084609 /nfs/dbraw/zinc/08/46/09/168084609.db2.gz YUWSENDKBFKEMK-UHFFFAOYSA-N 1 0 171.240 1.035 40 0 ADABRO COC(=O)CCC[N@@H+]1CCC[C@H](C)C1 22538769 168084762 /nfs/dbraw/zinc/08/47/62/168084762.db2.gz YSAROJNNSVRUHC-JTQLQIEISA-N 1 0 199.294 1.672 40 0 ADABRO COC(=O)CCC[NH+]1CCCCCC1 22538812 168084877 /nfs/dbraw/zinc/08/48/77/168084877.db2.gz QXZALCWKIDLESG-UHFFFAOYSA-N 1 0 199.294 1.816 40 0 ADABRO COC(=O)CCC[N@@H+]1CCCC[C@H]1C 2000437 168085183 /nfs/dbraw/zinc/08/51/83/168085183.db2.gz ZMIJRZZXFKLROL-SNVBAGLBSA-N 1 0 199.294 1.814 40 0 ADABRO COC(=O)CCC[NH2+]C1CCCCC1 1850246 168085209 /nfs/dbraw/zinc/08/52/09/168085209.db2.gz ONYDKQYVBIRQSA-UHFFFAOYSA-N 1 0 199.294 1.862 40 0 ADABRO COC(=O)CCC[N@@H+]1CCC[C@@H](C)C1 22538765 168085746 /nfs/dbraw/zinc/08/57/46/168085746.db2.gz YSAROJNNSVRUHC-SNVBAGLBSA-N 1 0 199.294 1.672 40 0 ADABRO COC(=O)CCC[NH2+]Cc1ccco1 22538822 168086075 /nfs/dbraw/zinc/08/60/75/168086075.db2.gz HCEYVXZRYXRNNC-UHFFFAOYSA-N 1 0 197.234 1.322 40 0 ADABRO COC(=O)CCC[N@@H+]1CCCC[C@@H]1C 2000436 168086079 /nfs/dbraw/zinc/08/60/79/168086079.db2.gz ZMIJRZZXFKLROL-JTQLQIEISA-N 1 0 199.294 1.814 40 0 ADABRO COC(=O)CC1CCC([NH3+])CC1 5510758 168086130 /nfs/dbraw/zinc/08/61/30/168086130.db2.gz XWSOUSNMNNHZMD-UHFFFAOYSA-N 1 0 171.240 1.067 40 0 ADABRO COC(=O)CC[N@H+](C)CC(C)(C)C 45074573 168088300 /nfs/dbraw/zinc/08/83/00/168088300.db2.gz WJDHPYCCXLDPGM-UHFFFAOYSA-N 1 0 187.283 1.527 40 0 ADABRO COC(=O)C[N@@H+]1CCCC[C@H]1C 14193883 168091063 /nfs/dbraw/zinc/09/10/63/168091063.db2.gz HUUDIORSLWEEBH-MRVPVSSYSA-N 1 0 171.240 1.034 40 0 ADABRO COC(=O)C[NH+]1C[C@H](C)C[C@@H](C)C1 14194608 168091143 /nfs/dbraw/zinc/09/11/43/168091143.db2.gz AYKLYBCUWFYEEU-RKDXNWHRSA-N 1 0 185.267 1.137 40 0 ADABRO COC(=O)C[N@@H+]1C[C@@H](C)C[C@@H](C)C1 14194610 168091681 /nfs/dbraw/zinc/09/16/81/168091681.db2.gz AYKLYBCUWFYEEU-DTORHVGOSA-N 1 0 185.267 1.137 40 0 ADABRO COC(=O)C[N@@H+]1CCCC[C@@H]1C 14193882 168092037 /nfs/dbraw/zinc/09/20/37/168092037.db2.gz HUUDIORSLWEEBH-QMMMGPOBSA-N 1 0 171.240 1.034 40 0 ADABRO COC(=O)C[NH+]1C[C@@H](C)C[C@H](C)C1 14194609 168092452 /nfs/dbraw/zinc/09/24/52/168092452.db2.gz AYKLYBCUWFYEEU-IUCAKERBSA-N 1 0 185.267 1.137 40 0 ADABRO COC(=O)C[C@@H]([NH3+])c1ccsc1 20577610 168094449 /nfs/dbraw/zinc/09/44/49/168094449.db2.gz BSTUGKFLCCGLKN-SSDOTTSWSA-N 1 0 185.248 1.311 40 0 ADABRO COC(=O)C[C@@H](C)[NH2+]CCC(C)C 35748076 168094821 /nfs/dbraw/zinc/09/48/21/168094821.db2.gz TYCQAPCHJQNFGQ-SECBINFHSA-N 1 0 187.283 1.574 40 0 ADABRO COC(=O)C[C@@H](C[NH3+])c1cccs1 57490581 168094862 /nfs/dbraw/zinc/09/48/62/168094862.db2.gz NQTXEEPEHGCLNF-ZETCQYMHSA-N 1 0 199.275 1.354 40 0 ADABRO COC(=O)C[C@@H](C)[NH2+]Cc1ccco1 35748593 168094939 /nfs/dbraw/zinc/09/49/39/168094939.db2.gz YDUHRTVRRWWHLU-MRVPVSSYSA-N 1 0 197.234 1.321 40 0 ADABRO COC(=O)C[C@@H](C)[NH2+]CC(C)C 35747552 168095558 /nfs/dbraw/zinc/09/55/58/168095558.db2.gz SGUHRJSPBXNYRE-MRVPVSSYSA-N 1 0 173.256 1.184 40 0 ADABRO COC(=O)C[C@H](C[NH3+])c1cccs1 57490585 168096373 /nfs/dbraw/zinc/09/63/73/168096373.db2.gz NQTXEEPEHGCLNF-SSDOTTSWSA-N 1 0 199.275 1.354 40 0 ADABRO COC(=O)C[C@H](C)[NH2+]CC(C)C 35747550 168096637 /nfs/dbraw/zinc/09/66/37/168096637.db2.gz SGUHRJSPBXNYRE-QMMMGPOBSA-N 1 0 173.256 1.184 40 0 ADABRO COC(=O)C[C@H](C)[NH2+]CCC(C)C 35748074 168096841 /nfs/dbraw/zinc/09/68/41/168096841.db2.gz TYCQAPCHJQNFGQ-VIFPVBQESA-N 1 0 187.283 1.574 40 0 ADABRO COC(=O)C[C@H](C)[NH2+]Cc1ccco1 35748591 168096905 /nfs/dbraw/zinc/09/69/05/168096905.db2.gz YDUHRTVRRWWHLU-QMMMGPOBSA-N 1 0 197.234 1.321 40 0 ADABRO COC(=O)C[C@H]([NH3+])c1ccsc1 20577613 168097203 /nfs/dbraw/zinc/09/72/03/168097203.db2.gz BSTUGKFLCCGLKN-ZETCQYMHSA-N 1 0 185.248 1.311 40 0 ADABRO COC(=O)[C@@H](C(C)C)[NH+]1CCCCC1 22123315 168103478 /nfs/dbraw/zinc/10/34/78/168103478.db2.gz VEBOPZTWHFHXFN-SNVBAGLBSA-N 1 0 199.294 1.670 40 0 ADABRO COC(=O)[C@@H](C)CC1CCC([NH3+])CC1 217777113 168104488 /nfs/dbraw/zinc/10/44/88/168104488.db2.gz PAXGFJJOZRDJMY-IDKOKCKLSA-N 1 0 199.294 1.703 40 0 ADABRO COC(=O)[C@@H](C(C)C)[NH+]1CCCC1 22123309 168104623 /nfs/dbraw/zinc/10/46/23/168104623.db2.gz YGDWQBWHTKXLGU-SECBINFHSA-N 1 0 185.267 1.280 40 0 ADABRO COC(=O)[C@@H](C)C[NH2+]C1CCCC1 35133579 168104852 /nfs/dbraw/zinc/10/48/52/168104852.db2.gz FZHCDGGSBVUMLE-QMMMGPOBSA-N 1 0 185.267 1.328 40 0 ADABRO COC(=O)[C@@H](C)[N@@H+]1CCCC[C@H]1C 248130725 168104928 /nfs/dbraw/zinc/10/49/28/168104928.db2.gz YLOYTNANHIYSDX-RKDXNWHRSA-N 1 0 185.267 1.422 40 0 ADABRO COC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](C)C1 22122947 168105101 /nfs/dbraw/zinc/10/51/01/168105101.db2.gz QRGXMBKZGAYONA-RKDXNWHRSA-N 1 0 185.267 1.280 40 0 ADABRO COC(=O)[C@@H](C)[NH+]1CCCCC1 58615301 168105176 /nfs/dbraw/zinc/10/51/76/168105176.db2.gz XVKIWLKINNPHOU-MRVPVSSYSA-N 1 0 171.240 1.034 40 0 in-vitro ADABRO COC(=O)[C@@H](C)C[NH2+][C@H](C)C(C)C 35133367 168105197 /nfs/dbraw/zinc/10/51/97/168105197.db2.gz JGGVGUPZUAWIFR-DTWKUNHWSA-N 1 0 187.283 1.430 40 0 ADABRO COC(=O)[C@@H](C)[N@@H+]1C[C@@H](C)C[C@@H](C)C1 22122955 168105630 /nfs/dbraw/zinc/10/56/30/168105630.db2.gz WOCGGGDBPNFWQA-KXUCPTDWSA-N 1 0 199.294 1.526 40 0 ADABRO COC(=O)[C@@H](C)C[NH2+]C1CCCCC1 35133495 168105636 /nfs/dbraw/zinc/10/56/36/168105636.db2.gz HERXMJXAKJEAQX-VIFPVBQESA-N 1 0 199.294 1.718 40 0 ADABRO COC(=O)[C@@H](C)C[NH2+]CC(C)C 35133568 168105645 /nfs/dbraw/zinc/10/56/45/168105645.db2.gz ZKPSRFKXMINVFA-QMMMGPOBSA-N 1 0 173.256 1.041 40 0 ADABRO COC(=O)[C@@H](C)C[NH2+][C@@H](C)C(C)C 35133368 168105673 /nfs/dbraw/zinc/10/56/73/168105673.db2.gz JGGVGUPZUAWIFR-IUCAKERBSA-N 1 0 187.283 1.430 40 0 ADABRO COC(=O)[C@@H](C)[NH+]1C[C@H](C)C[C@@H](C)C1 22122963 168105830 /nfs/dbraw/zinc/10/58/30/168105830.db2.gz WOCGGGDBPNFWQA-OPRDCNLKSA-N 1 0 199.294 1.526 40 0 ADABRO COC(=O)[C@@H](C)C[NH2+]Cc1ccco1 35133468 168106134 /nfs/dbraw/zinc/10/61/34/168106134.db2.gz XMSDLDSGTVGIEA-QMMMGPOBSA-N 1 0 197.234 1.178 40 0 ADABRO COC(=O)[C@@H](C)C[NH2+]CCC(C)C 35133537 168106340 /nfs/dbraw/zinc/10/63/40/168106340.db2.gz XUAMRMLBUSFSLZ-VIFPVBQESA-N 1 0 187.283 1.431 40 0 ADABRO COC(=O)[C@@H](C)[NH+]1CCCCCC1 22123017 168106411 /nfs/dbraw/zinc/10/64/11/168106411.db2.gz IBYQXENVYNWWFY-SECBINFHSA-N 1 0 185.267 1.424 40 0 ADABRO COC(=O)[C@@H](C)[N@@H+]1CCCC[C@@H]1C 22122940 168106449 /nfs/dbraw/zinc/10/64/49/168106449.db2.gz YLOYTNANHIYSDX-DTWKUNHWSA-N 1 0 185.267 1.422 40 0 ADABRO COC(=O)[C@@H](C)C[NH2+]C(C)(C)C 47219192 168106495 /nfs/dbraw/zinc/10/64/95/168106495.db2.gz YGDANBWQRSXWBO-ZETCQYMHSA-N 1 0 173.256 1.184 40 0 ADABRO COC(=O)[C@@H](C)[NH+]1CCC(C)CC1 8729451 168106506 /nfs/dbraw/zinc/10/65/06/168106506.db2.gz RHMPTNIDEDSICD-SECBINFHSA-N 1 0 185.267 1.280 40 0 ADABRO COC(=O)[C@@H]1CCCCC[C@H]1[NH3+] 4202752 168110917 /nfs/dbraw/zinc/11/09/17/168110917.db2.gz NLTUVNXVLWWVMX-HTQZYQBOSA-N 1 0 171.240 1.067 40 0 in-vitro ADABRO COC(=O)[C@@H]1C[C@@H](C)N1C(C)C 5464831 168111265 /nfs/dbraw/zinc/11/12/65/168111265.db2.gz VANHATFFQQTPMM-SFYZADRCSA-N 1 0 171.240 1.031 40 0 ADABRO COC(=O)[C@@H]1C[C@@H]2CCC[C@H](C1)[NH2+]2 255189132 168112071 /nfs/dbraw/zinc/11/20/71/168112071.db2.gz NYDOQJXLHBYCME-AYMMMOKOSA-N 1 0 183.251 1.080 40 0 ADABRO COC(=O)[C@H](C)CC1CCC([NH3+])CC1 217777209 168114927 /nfs/dbraw/zinc/11/49/27/168114927.db2.gz PAXGFJJOZRDJMY-XNWIYYODSA-N 1 0 199.294 1.703 40 0 ADABRO COC(=O)[C@@]1([NH3+])CC[C@@H]1CC(C)C 242701401 168115262 /nfs/dbraw/zinc/11/52/62/168115262.db2.gz WCRWPRYXMFFKRW-PSASIEDQSA-N 1 0 185.267 1.313 40 0 ADABRO COC(=O)[C@H](C(C)C)[NH+]1CCCCC1 22123319 168115326 /nfs/dbraw/zinc/11/53/26/168115326.db2.gz VEBOPZTWHFHXFN-JTQLQIEISA-N 1 0 199.294 1.670 40 0 ADABRO COC(=O)[C@@]1([NH3+])CC[C@H]1CC(C)C 242701404 168115422 /nfs/dbraw/zinc/11/54/22/168115422.db2.gz WCRWPRYXMFFKRW-WCBMZHEXSA-N 1 0 185.267 1.313 40 0 ADABRO COC(=O)[C@H](C(C)C)[NH+]1CCCC1 22123312 168115551 /nfs/dbraw/zinc/11/55/51/168115551.db2.gz YGDWQBWHTKXLGU-VIFPVBQESA-N 1 0 185.267 1.280 40 0 ADABRO COC(=O)[C@H](C)[NH+]1CCCCCC1 22123021 168116452 /nfs/dbraw/zinc/11/64/52/168116452.db2.gz IBYQXENVYNWWFY-VIFPVBQESA-N 1 0 185.267 1.424 40 0 ADABRO COC(=O)[C@H](C)C[NH2+]C1CCCCC1 35133496 168116464 /nfs/dbraw/zinc/11/64/64/168116464.db2.gz HERXMJXAKJEAQX-SECBINFHSA-N 1 0 199.294 1.718 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COC(=O)c1cc(SC)c[n+](C)c1 335013 168131264 /nfs/dbraw/zinc/13/12/64/168131264.db2.gz FKRJYQJQMSATGY-UHFFFAOYSA-N 1 0 198.267 1.020 40 0 ADABRO COC(=O)c1ccc(SC)[n+](C)c1 334935 168131642 /nfs/dbraw/zinc/13/16/42/168131642.db2.gz VOSAVVIZNLMKBW-UHFFFAOYSA-N 1 0 198.267 1.020 40 0 ADABRO COC(=O)c1ccc[n+](C)c1SC 335021 168133350 /nfs/dbraw/zinc/13/33/50/168133350.db2.gz ZXQZSNNWSPHWFH-UHFFFAOYSA-N 1 0 198.267 1.020 40 0 ADABRO COC(=O)c1ccccc1C1C[NH2+]C1 44135300 168134131 /nfs/dbraw/zinc/13/41/31/168134131.db2.gz LSLWQUUSVMDROR-UHFFFAOYSA-N 1 0 191.230 1.160 40 0 ADABRO COC(=O)c1ccccc1[N+]#N 26897608 168134345 /nfs/dbraw/zinc/13/43/45/168134345.db2.gz RIFBCJROYYDUNQ-UHFFFAOYSA-N 1 0 163.156 1.958 40 0 ADABRO COC(=O)c1cccc(C2C[NH2+]C2)c1 44135298 168134379 /nfs/dbraw/zinc/13/43/79/168134379.db2.gz JHLQDXKTVTYSDO-UHFFFAOYSA-N 1 0 191.230 1.160 40 0 ADABRO COC1(C(F)(F)F)CCC([NH3+])CC1 95095621 168143123 /nfs/dbraw/zinc/14/31/23/168143123.db2.gz ZVYURORNSHPZAE-UHFFFAOYSA-N 1 0 197.200 1.835 40 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/nfs/dbraw/zinc/15/16/38/168151638.db2.gz MBHLAGIIABZHRF-UHFFFAOYSA-N 1 0 194.278 1.598 40 0 ADABRO COCCCC[NH2+]Cc1cccn1C 50596284 168151703 /nfs/dbraw/zinc/15/17/03/168151703.db2.gz AUIOKBHMSOJKDO-UHFFFAOYSA-N 1 0 196.294 1.541 40 0 ADABRO COCCCC[NH2+]Cc1c[nH]nc1C 44353123 168151845 /nfs/dbraw/zinc/15/18/45/168151845.db2.gz WTJGSMDDXLDKAQ-UHFFFAOYSA-N 1 0 197.282 1.234 40 0 ADABRO COCCCC[NH2+]Cc1ccco1 44346284 168152234 /nfs/dbraw/zinc/15/22/34/168152234.db2.gz LTAHVQIRKZTOHV-UHFFFAOYSA-N 1 0 183.251 1.796 40 0 ADABRO COCCC(C)(C)C[NH3+] 54634481 168152318 /nfs/dbraw/zinc/15/23/18/168152318.db2.gz IGWSTDYRCFOAGN-UHFFFAOYSA-N 1 0 131.219 1.008 40 0 in-vitro ADABRO COCCCC[NH2+][C@@H](C)COC 53197177 168152507 /nfs/dbraw/zinc/15/25/07/168152507.db2.gz VPSOFWOMMNPMJH-VIFPVBQESA-N 1 0 175.272 1.038 40 0 ADABRO COCCCC[NH2+]Cc1ccncc1 44655285 168152739 /nfs/dbraw/zinc/15/27/39/168152739.db2.gz ZHVLBYXCKCXOKO-UHFFFAOYSA-N 1 0 194.278 1.598 40 0 ADABRO COCCCC[NH2+]Cc1cccnc1 44655272 168152846 /nfs/dbraw/zinc/15/28/46/168152846.db2.gz ZHUCPENFWAMMRK-UHFFFAOYSA-N 1 0 194.278 1.598 40 0 ADABRO COCCCC[NH2+]C[C@@H](C)OC 96528821 168153023 /nfs/dbraw/zinc/15/30/23/168153023.db2.gz PYPPQGGXJKFDQJ-SECBINFHSA-N 1 0 175.272 1.038 40 0 ADABRO COCCCC[NH2+]C1CCCC1 44655180 168153049 /nfs/dbraw/zinc/15/30/49/168153049.db2.gz FLZNZMSGGRZPBL-UHFFFAOYSA-N 1 0 171.284 1.945 40 0 ADABRO COCCCC[NH2+][C@@H]1CCSC1 44655216 168153100 /nfs/dbraw/zinc/15/31/00/168153100.db2.gz GSOFBNJTCLIEBJ-SECBINFHSA-N 1 0 189.324 1.508 40 0 ADABRO COCCCC[NH2+][C@H]1CCSC1 44655219 168153393 /nfs/dbraw/zinc/15/33/93/168153393.db2.gz GSOFBNJTCLIEBJ-VIFPVBQESA-N 1 0 189.324 1.508 40 0 ADABRO COCCC[NH2+]C1CCSCC1 35120755 168153754 /nfs/dbraw/zinc/15/37/54/168153754.db2.gz HTDOIHRALSHYKQ-UHFFFAOYSA-N 1 0 189.324 1.508 40 0 ADABRO COCCCCOC1CC2(C[NH2+]C2)C1 96509142 168153973 /nfs/dbraw/zinc/15/39/73/168153973.db2.gz DTYMSWPWTFISLC-UHFFFAOYSA-N 1 0 199.294 1.182 40 0 ADABRO COCCC[NH2+]CC1CCOCC1 52172015 168154265 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COc1cc(C2(C[NH3+])CC2)ccc1C 20429528 168232455 /nfs/dbraw/zinc/23/24/55/168232455.db2.gz FESSKGNNSXRDNW-UHFFFAOYSA-N 1 0 191.274 1.994 40 0 ADABRO COc1cc(C2([NH3+])CC2)ccc1C 34963530 168232520 /nfs/dbraw/zinc/23/25/20/168232520.db2.gz CEBIIPDXPUZFSQ-UHFFFAOYSA-N 1 0 177.247 1.951 40 0 ADABRO COc1cc(C)ccc1OCCC[NH3+] 19268994 168232841 /nfs/dbraw/zinc/23/28/41/168232841.db2.gz YXQWRZRRILCWJV-UHFFFAOYSA-N 1 0 195.262 1.731 40 0 ADABRO COc1cc(C[NH3+])cc(Cl)n1 95627653 168233363 /nfs/dbraw/zinc/23/33/63/168233363.db2.gz NDGDTJTUSPZJDY-UHFFFAOYSA-N 1 0 172.615 1.202 40 0 ADABRO COc1cc(C[NH3+])cc(Cl)c1O 50273155 168233420 /nfs/dbraw/zinc/23/34/20/168233420.db2.gz FQDNZCVPXXXDSX-UHFFFAOYSA-N 1 0 187.626 1.513 40 0 ADABRO COc1cc(Cl)c(C)cc1C(N)=[NH2+] 75847676 168233438 /nfs/dbraw/zinc/23/34/38/168233438.db2.gz HTJARMICIIHKDD-UHFFFAOYSA-N 1 0 198.653 1.941 40 0 ADABRO COc1cc(C[NH3+])cnc1Cl 66322833 168234002 /nfs/dbraw/zinc/23/40/02/168234002.db2.gz SUFYAJGVAJEMSZ-UHFFFAOYSA-N 1 0 172.615 1.202 40 0 ADABRO COc1cc(C[NH2+]C(C)C)ccc1O 19880355 168234073 /nfs/dbraw/zinc/23/40/73/168234073.db2.gz KRCYNZCUCPIAJQ-UHFFFAOYSA-N 1 0 195.262 1.899 40 0 ADABRO COc1cc(C[NH+](C)C)cc(F)c1O 2539087 168234260 /nfs/dbraw/zinc/23/42/60/168234260.db2.gz NOTMCGGOLLFMRG-UHFFFAOYSA-N 1 0 199.225 1.602 40 0 in-vitro ADABRO COc1cc(C[NH3+])cc(F)c1C 95095530 168234393 /nfs/dbraw/zinc/23/43/93/168234393.db2.gz UQBKVZYULGGXHJ-UHFFFAOYSA-N 1 0 169.199 1.601 40 0 ADABRO COc1cc([C@H]2CC[NH2+]C2)ccn1 83272840 168238592 /nfs/dbraw/zinc/23/85/92/168238592.db2.gz PQAIEHOXMQICRV-VIFPVBQESA-N 1 0 178.235 1.167 40 0 ADABRO COc1cc(OC)cc([C@@H]2C[C@@H]2[NH3+])c1 37381678 168238607 /nfs/dbraw/zinc/23/86/07/168238607.db2.gz XCHOYDTZXXAYJY-QWRGUYRKSA-N 1 0 193.246 1.518 40 0 ADABRO COc1cc([C@@H]2CCC[NH2+]2)ccc1O 40442614 168238646 /nfs/dbraw/zinc/23/86/46/168238646.db2.gz IYMBITQIDRLBSY-VIFPVBQESA-N 1 0 193.246 1.825 40 0 ADABRO COc1cc(OC)cc([C@H]2C[C@@H]2[NH3+])c1 37381681 168239102 /nfs/dbraw/zinc/23/91/02/168239102.db2.gz XCHOYDTZXXAYJY-MNOVXSKESA-N 1 0 193.246 1.518 40 0 ADABRO COc1cc(OC)cc([C@H]2C[C@H]2[NH3+])c1 37381687 168239108 /nfs/dbraw/zinc/23/91/08/168239108.db2.gz XCHOYDTZXXAYJY-GHMZBOCLSA-N 1 0 193.246 1.518 40 0 ADABRO COc1cc(OC)cc([C@@H]2C[C@H]2[NH3+])c1 37381684 168239453 /nfs/dbraw/zinc/23/94/53/168239453.db2.gz XCHOYDTZXXAYJY-WDEREUQCSA-N 1 0 193.246 1.518 40 0 ADABRO COc1cc([C@@H]2CC[NH2+]C2)ccn1 83272839 168239599 /nfs/dbraw/zinc/23/95/99/168239599.db2.gz PQAIEHOXMQICRV-SECBINFHSA-N 1 0 178.235 1.167 40 0 ADABRO COc1cc([C@@H](C)[NH3+])ccc1O 11920646 168239645 /nfs/dbraw/zinc/23/96/45/168239645.db2.gz CCUOPHCFZGJEKT-ZCFIWIBFSA-N 1 0 167.208 1.421 40 0 ADABRO COc1cc([C@@H]2CCC[NH2+]2)ccn1 75085816 168239649 /nfs/dbraw/zinc/23/96/49/168239649.db2.gz FSVCJZCLCAGHPY-VIFPVBQESA-N 1 0 178.235 1.515 40 0 ADABRO COc1cc([C@H](C)CC[NH3+])ccc1O 217783514 168239670 /nfs/dbraw/zinc/23/96/70/168239670.db2.gz RWZNKFGDDDKBNA-MRVPVSSYSA-N 1 0 195.262 1.853 40 0 ADABRO COc1cc([C@H]2CCC[NH2+]2)ccn1 75085818 168239714 /nfs/dbraw/zinc/23/97/14/168239714.db2.gz FSVCJZCLCAGHPY-SECBINFHSA-N 1 0 178.235 1.515 40 0 ADABRO COc1cc([C@@H](C)CC[NH3+])ccc1O 217783431 168239756 /nfs/dbraw/zinc/23/97/56/168239756.db2.gz RWZNKFGDDDKBNA-QMMMGPOBSA-N 1 0 195.262 1.853 40 0 ADABRO COc1cc2c(cc1O)C[NH2+]CC2 3847527 168239979 /nfs/dbraw/zinc/23/99/79/168239979.db2.gz QWWUCLLPHZUUDS-UHFFFAOYSA-N 1 0 179.219 1.047 40 0 ADABRO COc1cc2c(cc1O)CC[N@H+](C)C2 3847295 168241063 /nfs/dbraw/zinc/24/10/63/168241063.db2.gz VKAPHOQGGQKBAI-UHFFFAOYSA-N 1 0 193.246 1.389 40 0 ADABRO COc1ccc(C(N)=O)c([N+]#N)c1 33939036 168245406 /nfs/dbraw/zinc/24/54/06/168245406.db2.gz BJCHASALDOHCKT-UHFFFAOYSA-O 1 0 178.171 1.279 40 0 ADABRO COc1ccc(C)c(CC[NH3+])c1 1727029 168245985 /nfs/dbraw/zinc/24/59/85/168245985.db2.gz MHIPDDWHFPOQJW-UHFFFAOYSA-N 1 0 165.236 1.505 40 0 ADABRO COc1ccc(C)cc1C(N)=[NH2+] 82587598 168246680 /nfs/dbraw/zinc/24/66/80/168246680.db2.gz YBTGAPAQBDWSBM-UHFFFAOYSA-N 1 0 164.208 1.288 40 0 ADABRO COc1ccc(C2C[NH2+]C2)c(OC)c1 71506319 168246876 /nfs/dbraw/zinc/24/68/76/168246876.db2.gz DSCCUTGGCFGUAH-UHFFFAOYSA-N 1 0 193.246 1.391 40 0 ADABRO COc1ccc(C2([NH3+])CC2)cn1 81991094 168247032 /nfs/dbraw/zinc/24/70/32/168247032.db2.gz NLCVUPUPJBMTQU-UHFFFAOYSA-N 1 0 164.208 1.038 40 0 ADABRO COc1ccc(C)cc1C[NH2+]CCO 35161745 168247855 /nfs/dbraw/zinc/24/78/55/168247855.db2.gz GYDHFAFNCHMXGD-UHFFFAOYSA-N 1 0 195.262 1.086 40 0 ADABRO COc1ccc(C2([NH3+])CC2)cc1OC 11883620 168248062 /nfs/dbraw/zinc/24/80/62/168248062.db2.gz WRRLWQMERKKTLF-UHFFFAOYSA-N 1 0 193.246 1.652 40 0 ADABRO COc1ccc(C2=[NH+]CCN2)cc1 1672770 168248108 /nfs/dbraw/zinc/24/81/08/168248108.db2.gz LPRQSQCAHSRGRZ-UHFFFAOYSA-N 1 0 176.219 1.045 40 0 in-vivo ADABRO COc1ccc(C2C[NH2+]C2)cc1OC 44135336 168248369 /nfs/dbraw/zinc/24/83/69/168248369.db2.gz HGIIXEHAYXWIEL-UHFFFAOYSA-N 1 0 193.246 1.391 40 0 ADABRO COc1ccc(CC(N)=[NH2+])cc1Cl 16844139 168248895 /nfs/dbraw/zinc/24/88/95/168248895.db2.gz SYBAUPZLZZDJEL-UHFFFAOYSA-N 1 0 198.653 1.827 40 0 ADABRO COc1ccc(CC[NH3+])c(C)c1 44397734 168249470 /nfs/dbraw/zinc/24/94/70/168249470.db2.gz GEMYZBZNBCDFGW-UHFFFAOYSA-N 1 0 165.236 1.505 40 0 ADABRO COc1ccc(CC(N)=[NH2+])cc1C 1442734 168249562 /nfs/dbraw/zinc/24/95/62/168249562.db2.gz VABDRNVKYBJGQL-UHFFFAOYSA-N 1 0 178.235 1.482 40 0 ADABRO COc1ccc(CC(=[NH2+])NO)cc1C 6826014 168249619 /nfs/dbraw/zinc/24/96/19/168249619.db2.gz IZAUCQAXLOUXBG-UHFFFAOYSA-N 1 0 194.234 1.502 40 0 ADABRO COc1ccc(CCC(N)=[NH2+])cc1 34108860 168249626 /nfs/dbraw/zinc/24/96/26/168249626.db2.gz IVEITJYEYSHRGO-UHFFFAOYSA-N 1 0 178.235 1.564 40 0 ADABRO COc1ccc(CC[NH3+])c(F)c1OC 2524836 168250126 /nfs/dbraw/zinc/25/01/26/168250126.db2.gz WRGMAUWWSLMQIR-UHFFFAOYSA-N 1 0 199.225 1.344 40 0 ADABRO COc1ccc(COC[C@H](C)[NH3+])cc1 82530939 168250367 /nfs/dbraw/zinc/25/03/67/168250367.db2.gz HVMGGSOKAFVUPW-VIFPVBQESA-N 1 0 195.262 1.559 40 0 ADABRO COc1ccc(C[NH2+]C[C@H](C)O)cc1 8498008 168250791 /nfs/dbraw/zinc/25/07/91/168250791.db2.gz BASAHWQUEPWGSA-VIFPVBQESA-N 1 0 195.262 1.166 40 0 ADABRO COc1ccc(C[C@@]2(C)C[C@H]2[NH3+])cc1 70820389 168251035 /nfs/dbraw/zinc/25/10/35/168251035.db2.gz NOYMATFFFNMFNP-NEPJUHHUSA-N 1 0 191.274 1.975 40 0 in-vitro ADABRO COc1ccc(COC[C@@H](C)[NH3+])cc1 82530940 168251124 /nfs/dbraw/zinc/25/11/24/168251124.db2.gz HVMGGSOKAFVUPW-SECBINFHSA-N 1 0 195.262 1.559 40 0 ADABRO COc1ccc(C[C@]2(C)C[C@@H]2[NH3+])cc1 70820387 168251307 /nfs/dbraw/zinc/25/13/07/168251307.db2.gz NOYMATFFFNMFNP-NWDGAFQWSA-N 1 0 191.274 1.975 40 0 in-vitro ADABRO COc1ccc(C[NH2+]C(C)C)cc1O 19880373 168251583 /nfs/dbraw/zinc/25/15/83/168251583.db2.gz AHDZQWFBSRJGNA-UHFFFAOYSA-N 1 0 195.262 1.899 40 0 ADABRO COc1ccc(C[NH3+])c(OC)c1C 71498854 168251745 /nfs/dbraw/zinc/25/17/45/168251745.db2.gz OPQZRWOPFHFMPU-UHFFFAOYSA-N 1 0 181.235 1.471 40 0 ADABRO COc1ccc(C[NH2+]C[C@@H](C)O)cc1 8535086 168251792 /nfs/dbraw/zinc/25/17/92/168251792.db2.gz BASAHWQUEPWGSA-SECBINFHSA-N 1 0 195.262 1.166 40 0 ADABRO COc1ccc(C[C@@]2(C)C[C@@H]2[NH3+])cc1 70820384 168251826 /nfs/dbraw/zinc/25/18/26/168251826.db2.gz NOYMATFFFNMFNP-RYUDHWBXSA-N 1 0 191.274 1.975 40 0 in-vitro ADABRO COc1ccc(C[NH3+])c2cccnc12 4298887 168251872 /nfs/dbraw/zinc/25/18/72/168251872.db2.gz IYZSJUPQVFZDIH-UHFFFAOYSA-N 1 0 188.230 1.702 40 0 ADABRO COc1ccc(C[C@]2(C)C[C@H]2[NH3+])cc1 70820390 168251889 /nfs/dbraw/zinc/25/18/89/168251889.db2.gz NOYMATFFFNMFNP-VXGBXAGGSA-N 1 0 191.274 1.975 40 0 in-vitro ADABRO COc1ccc(F)c([C@@H](C)[NH3+])c1 75844992 168252388 /nfs/dbraw/zinc/25/23/88/168252388.db2.gz LZMCMJPOUFQZFR-ZCFIWIBFSA-N 1 0 169.199 1.854 40 0 ADABRO COc1ccc(F)c([C@H](C)[NH3+])c1 75844991 168252517 /nfs/dbraw/zinc/25/25/17/168252517.db2.gz LZMCMJPOUFQZFR-LURJTMIESA-N 1 0 169.199 1.854 40 0 ADABRO COc1ccc(Cl)c(C[NH3+])n1 51523630 168252868 /nfs/dbraw/zinc/25/28/68/168252868.db2.gz BTWZLQMVAJNDTB-UHFFFAOYSA-N 1 0 172.615 1.202 40 0 ADABRO COc1ccc(F)c(OCC[NH3+])c1 84449307 168253109 /nfs/dbraw/zinc/25/31/09/168253109.db2.gz HEUHAMNGFBGQHS-UHFFFAOYSA-N 1 0 185.198 1.172 40 0 ADABRO COc1ccc(N2CCC(N)=[NH+]2)cc1 12357256 168254126 /nfs/dbraw/zinc/25/41/26/168254126.db2.gz STTDLTWFLCQAOC-UHFFFAOYSA-N 1 0 191.234 1.178 40 0 ADABRO COc1ccc(F)cc1[C@@](C)(O)C[NH3+] 36157243 168254363 /nfs/dbraw/zinc/25/43/63/168254363.db2.gz RPALJUXSOXNPOQ-JTQLQIEISA-N 1 0 199.225 1.001 40 0 ADABRO COc1ccc(F)cc1[C@](C)(O)C[NH3+] 36157241 168254715 /nfs/dbraw/zinc/25/47/15/168254715.db2.gz RPALJUXSOXNPOQ-SNVBAGLBSA-N 1 0 199.225 1.001 40 0 ADABRO COc1ccc(OC)c([C@H]2C[C@H]2[NH3+])c1 32008652 168255786 /nfs/dbraw/zinc/25/57/86/168255786.db2.gz YUBHPVOQJQITAY-PSASIEDQSA-N 1 0 193.246 1.518 40 0 ADABRO COc1ccc(OCC2([NH3+])CC2)cc1 12370941 168255806 /nfs/dbraw/zinc/25/58/06/168255806.db2.gz QFEAEDXKEPJEIX-UHFFFAOYSA-N 1 0 193.246 1.565 40 0 ADABRO COc1ccc(OC)c([C@@H]2C[C@H]2[NH3+])c1 32008650 168255927 /nfs/dbraw/zinc/25/59/27/168255927.db2.gz YUBHPVOQJQITAY-WCBMZHEXSA-N 1 0 193.246 1.518 40 0 ADABRO COc1ccc(OC)c(CC(N)=[NH2+])c1 1437793 168256028 /nfs/dbraw/zinc/25/60/28/168256028.db2.gz NIHLFSHGZYIPQY-UHFFFAOYSA-N 1 0 194.234 1.182 40 0 ADABRO COc1ccc(OC)c(C[C@H](C)[NH3+])c1 1586284 168256228 /nfs/dbraw/zinc/25/62/28/168256228.db2.gz LATVFYDIBMDBSY-QMMMGPOBSA-N 1 0 195.262 1.594 40 0 in-man ADABRO COc1ccc(OC)c([C@@H]2C[C@@H]2[NH3+])c1 32008646 168256357 /nfs/dbraw/zinc/25/63/57/168256357.db2.gz YUBHPVOQJQITAY-WPRPVWTQSA-N 1 0 193.246 1.518 40 0 ADABRO COc1ccc([C@@H](C)[NH3+])c(C)n1 72224025 168256827 /nfs/dbraw/zinc/25/68/27/168256827.db2.gz UGUPQHDLXWFTJX-ZCFIWIBFSA-N 1 0 166.224 1.418 40 0 ADABRO COc1ccc([C@@H](C)CC[NH3+])cc1O 217783258 168256866 /nfs/dbraw/zinc/25/68/66/168256866.db2.gz BBIOZJNNWGBUNI-QMMMGPOBSA-N 1 0 195.262 1.853 40 0 ADABRO COc1ccc(OC)c([C@H]2C[C@@H]2[NH3+])c1 32008648 168256934 /nfs/dbraw/zinc/25/69/34/168256934.db2.gz YUBHPVOQJQITAY-SCZZXKLOSA-N 1 0 193.246 1.518 40 0 ADABRO COc1ccc(OC)c(C[C@@H](C)[NH3+])c1 1841010 168257006 /nfs/dbraw/zinc/25/70/06/168257006.db2.gz LATVFYDIBMDBSY-MRVPVSSYSA-N 1 0 195.262 1.594 40 0 in-man ADABRO COc1ccc([C@@H]2C[C@@H]2[NH3+])cc1OC 32008639 168257522 /nfs/dbraw/zinc/25/75/22/168257522.db2.gz XHUGSONRPJURKN-IUCAKERBSA-N 1 0 193.246 1.518 40 0 ADABRO COc1ccc([C@@H]2[NH2+]CCO2)cc1 58491950 168257685 /nfs/dbraw/zinc/25/76/85/168257685.db2.gz DEVRAKBUPILURI-SNVBAGLBSA-N 1 0 179.219 1.314 40 0 ADABRO COc1ccc([C@@H]2C[C@@H]2C[NH3+])cc1 41199792 168257735 /nfs/dbraw/zinc/25/77/35/168257735.db2.gz IDPKUTZLBDYTRY-KOLCDFICSA-N 1 0 177.247 1.757 40 0 ADABRO COc1ccc([C@@H]2C[C@@H]2[NH3+])c(OC)c1 32008653 168257814 /nfs/dbraw/zinc/25/78/14/168257814.db2.gz CALGMPPSDMTLDR-UWVGGRQHSA-N 1 0 193.246 1.518 40 0 ADABRO COc1ccc([C@@H]2C[C@H]2[NH3+])cc1OC 32008642 168257837 /nfs/dbraw/zinc/25/78/37/168257837.db2.gz XHUGSONRPJURKN-DTWKUNHWSA-N 1 0 193.246 1.518 40 0 ADABRO COc1ccc([C@@](C)(O)C[NH3+])cc1C 11803543 168257863 /nfs/dbraw/zinc/25/78/63/168257863.db2.gz ZGAMHSRSACDNHJ-NSHDSACASA-N 1 0 195.262 1.170 40 0 ADABRO COc1ccc([C@@H]2CCC[N@@H+]2C)cn1 13444091 168257937 /nfs/dbraw/zinc/25/79/37/168257937.db2.gz XBNGALKSPXKWLO-JTQLQIEISA-N 1 0 192.262 1.857 40 0 in-vitro ADABRO COc1ccc([C@@H](C[NH3+])OC)cc1F 49811963 168258207 /nfs/dbraw/zinc/25/82/07/168258207.db2.gz NLWLWEYBFSSXAB-SNVBAGLBSA-N 1 0 199.225 1.481 40 0 ADABRO COc1ccc([C@@H]2C[C@@H]2[NH3+])cc1 32006195 168258216 /nfs/dbraw/zinc/25/82/16/168258216.db2.gz SCLDJNREJBDLHE-UWVGGRQHSA-N 1 0 163.220 1.510 40 0 ADABRO COc1ccc([C@@H](O)C(C)(C)[NH3+])cc1 19684217 168258228 /nfs/dbraw/zinc/25/82/28/168258228.db2.gz BBBZQCVALDGSHR-SNVBAGLBSA-N 1 0 195.262 1.466 40 0 ADABRO COc1ccc([C@@H]2CCC[NH2+]2)c(C)n1 72218058 168258317 /nfs/dbraw/zinc/25/83/17/168258317.db2.gz KMJTVUPISVXBEE-JTQLQIEISA-N 1 0 192.262 1.823 40 0 ADABRO COc1ccc([C@@H]2C[C@H]2C[NH3+])cc1 41199795 168258343 /nfs/dbraw/zinc/25/83/43/168258343.db2.gz IDPKUTZLBDYTRY-ONGXEEELSA-N 1 0 177.247 1.757 40 0 ADABRO COc1ccc([C@@H]2C[C@H]2[NH3+])c(OC)c1 32008656 168258562 /nfs/dbraw/zinc/25/85/62/168258562.db2.gz CALGMPPSDMTLDR-VHSXEESVSA-N 1 0 193.246 1.518 40 0 ADABRO COc1ccc([C@H]2CCC[N@@H+]2C)cn1 13444094 168258746 /nfs/dbraw/zinc/25/87/46/168258746.db2.gz XBNGALKSPXKWLO-SNVBAGLBSA-N 1 0 192.262 1.857 40 0 ADABRO COc1ccc([C@H]2CCC[NH2+]2)c(C)n1 72218059 168258825 /nfs/dbraw/zinc/25/88/25/168258825.db2.gz KMJTVUPISVXBEE-SNVBAGLBSA-N 1 0 192.262 1.823 40 0 ADABRO COc1ccc([C@H]2C[C@@H]2[NH3+])c(OC)c1 32008655 168259425 /nfs/dbraw/zinc/25/94/25/168259425.db2.gz CALGMPPSDMTLDR-ZJUUUORDSA-N 1 0 193.246 1.518 40 0 ADABRO COc1ccc([C@H]2C[C@@H]2C[NH3+])cc1 40956465 168259501 /nfs/dbraw/zinc/25/95/01/168259501.db2.gz IDPKUTZLBDYTRY-MWLCHTKSSA-N 1 0 177.247 1.757 40 0 ADABRO COc1ccc([C@H]2C[C@@H]2[NH3+])cc1 32006196 168259722 /nfs/dbraw/zinc/25/97/22/168259722.db2.gz SCLDJNREJBDLHE-ZJUUUORDSA-N 1 0 163.220 1.510 40 0 ADABRO COc1ccc([C@H]2C[C@@H]2[NH3+])cc1OC 32008640 168259730 /nfs/dbraw/zinc/25/97/30/168259730.db2.gz XHUGSONRPJURKN-BDAKNGLRSA-N 1 0 193.246 1.518 40 0 ADABRO COc1ccc([C@H](O)C(C)(C)[NH3+])cc1 19684219 168259768 /nfs/dbraw/zinc/25/97/68/168259768.db2.gz BBBZQCVALDGSHR-JTQLQIEISA-N 1 0 195.262 1.466 40 0 ADABRO COc1ccc([C@H](C[NH3+])OC)cc1F 49811964 168259866 /nfs/dbraw/zinc/25/98/66/168259866.db2.gz NLWLWEYBFSSXAB-JTQLQIEISA-N 1 0 199.225 1.481 40 0 ADABRO COc1ccc([C@H](C)[NH3+])c(C)n1 72224026 168260096 /nfs/dbraw/zinc/26/00/96/168260096.db2.gz UGUPQHDLXWFTJX-LURJTMIESA-N 1 0 166.224 1.418 40 0 ADABRO COc1ccc([C@H](C)CC[NH3+])cc1O 217783332 168260120 /nfs/dbraw/zinc/26/01/20/168260120.db2.gz BBIOZJNNWGBUNI-MRVPVSSYSA-N 1 0 195.262 1.853 40 0 ADABRO COc1ccc([C@H]2[NH2+]CCO2)cc1 58491952 168260651 /nfs/dbraw/zinc/26/06/51/168260651.db2.gz DEVRAKBUPILURI-JTQLQIEISA-N 1 0 179.219 1.314 40 0 ADABRO COc1ccc([C@H]2C[C@H]2[NH3+])cc1 32006199 168260783 /nfs/dbraw/zinc/26/07/83/168260783.db2.gz SCLDJNREJBDLHE-NXEZZACHSA-N 1 0 163.220 1.510 40 0 ADABRO COc1ccc([C@](C)(O)C[NH3+])cc1C 11803545 168260792 /nfs/dbraw/zinc/26/07/92/168260792.db2.gz ZGAMHSRSACDNHJ-LLVKDONJSA-N 1 0 195.262 1.170 40 0 ADABRO COc1ccc([C@H]2C[C@H]2[NH3+])c(OC)c1 32008658 168260810 /nfs/dbraw/zinc/26/08/10/168260810.db2.gz CALGMPPSDMTLDR-NXEZZACHSA-N 1 0 193.246 1.518 40 0 ADABRO COc1ccc([C@H]2C[C@H]2[NH3+])cc1OC 32008644 168260868 /nfs/dbraw/zinc/26/08/68/168260868.db2.gz XHUGSONRPJURKN-RKDXNWHRSA-N 1 0 193.246 1.518 40 0 ADABRO COc1ccc([C@H]2C[C@H]2C[NH3+])cc1 41199798 168260887 /nfs/dbraw/zinc/26/08/87/168260887.db2.gz IDPKUTZLBDYTRY-GXSJLCMTSA-N 1 0 177.247 1.757 40 0 ADABRO COc1ccc2c(c1)CC[C@H]([NH3+])[C@@H]2O 19795480 168261365 /nfs/dbraw/zinc/26/13/65/168261365.db2.gz LDEFQXJWBYCLCQ-WDEREUQCSA-N 1 0 193.246 1.002 40 0 ADABRO COc1ccc2c(c1)/C(=C/C[NH3+])CC2 34589727 168261368 /nfs/dbraw/zinc/26/13/68/168261368.db2.gz YICNDZFKTHJVQH-UXBLZVDNSA-N 1 0 189.258 1.984 40 0 in-vitro ADABRO COc1ccc2c(c1)CC[C@H]([NH3+])[C@H]2O 19795482 168261534 /nfs/dbraw/zinc/26/15/34/168261534.db2.gz LDEFQXJWBYCLCQ-QWRGUYRKSA-N 1 0 193.246 1.002 40 0 ADABRO COc1ccc2c(c1)CC[N@@H+](C)CC2 95933566 168261808 /nfs/dbraw/zinc/26/18/08/168261808.db2.gz FEVROGSGQBWZHA-UHFFFAOYSA-N 1 0 191.274 1.726 40 0 ADABRO COc1ccc2c(c1)CC[C@@H]([NH3+])[C@H]2O 19795486 168262157 /nfs/dbraw/zinc/26/21/57/168262157.db2.gz LDEFQXJWBYCLCQ-MNOVXSKESA-N 1 0 193.246 1.002 40 0 ADABRO COc1ccc2c(c1)CC[C@@H]([NH3+])[C@@H]2O 19795484 168262315 /nfs/dbraw/zinc/26/23/15/168262315.db2.gz LDEFQXJWBYCLCQ-GHMZBOCLSA-N 1 0 193.246 1.002 40 0 ADABRO COc1ccc2c(c1)[C@@H](O)[C@H]([NH3+])CC2 8699438 168262615 /nfs/dbraw/zinc/26/26/15/168262615.db2.gz JUPLVFWHEOUUDN-GHMZBOCLSA-N 1 0 193.246 1.002 40 0 ADABRO COc1ccc2c(c1)[C@@H](O)[C@@H]([NH3+])CC2 8699440 168263036 /nfs/dbraw/zinc/26/30/36/168263036.db2.gz JUPLVFWHEOUUDN-WDEREUQCSA-N 1 0 193.246 1.002 40 0 ADABRO COc1ccc2c(c1)[C@@H]([NH3+])[C@H](C)O2 43633575 168263107 /nfs/dbraw/zinc/26/31/07/168263107.db2.gz AAGRGNQRGOMKPY-WKEGUHRASA-N 1 0 179.219 1.476 40 0 ADABRO COc1ccc2c(c1)SCC(=[NH2+])N2 336182 168263156 /nfs/dbraw/zinc/26/31/56/168263156.db2.gz NIUQTDFBHDZETA-UHFFFAOYSA-N 1 0 194.259 1.790 40 0 ADABRO COc1ccc2c(c1)[C@@H]([NH3+])CO2 8699626 168263295 /nfs/dbraw/zinc/26/32/95/168263295.db2.gz YIQKSSAVXLUIKV-QMMMGPOBSA-N 1 0 165.192 1.087 40 0 ADABRO COc1ccc2c(c1)OC[C@H](C[NH3+])C2 47845001 168263304 /nfs/dbraw/zinc/26/33/04/168263304.db2.gz XBWLPERHEWWKQN-QMMMGPOBSA-N 1 0 193.246 1.205 40 0 in-vitro ADABRO COc1ccc2c(c1)[C@@H]([NH3+])[C@@H](C)O2 43633573 168263662 /nfs/dbraw/zinc/26/36/62/168263662.db2.gz AAGRGNQRGOMKPY-LDWIPMOCSA-N 1 0 179.219 1.476 40 0 ADABRO COc1ccc2c(c1)OC[C@@H](C[NH3+])C2 47845002 168264045 /nfs/dbraw/zinc/26/40/45/168264045.db2.gz XBWLPERHEWWKQN-MRVPVSSYSA-N 1 0 193.246 1.205 40 0 in-vitro ADABRO COc1ccc2c(c1)[C@H](O)[C@@H]([NH3+])CC2 8699439 168264160 /nfs/dbraw/zinc/26/41/60/168264160.db2.gz JUPLVFWHEOUUDN-QWRGUYRKSA-N 1 0 193.246 1.002 40 0 ADABRO COc1ccc2c(c1)[C@H]([NH3+])[C@@H](C)O2 43633577 168264448 /nfs/dbraw/zinc/26/44/48/168264448.db2.gz AAGRGNQRGOMKPY-LHLIQPBNSA-N 1 0 179.219 1.476 40 0 ADABRO COc1ccc2c(c1)[C@H](O)[C@H]([NH3+])CC2 8699437 168264469 /nfs/dbraw/zinc/26/44/69/168264469.db2.gz JUPLVFWHEOUUDN-MNOVXSKESA-N 1 0 193.246 1.002 40 0 ADABRO COc1ccc2c(c1)[C@H]([NH3+])[C@H](C)O2 43633579 168264738 /nfs/dbraw/zinc/26/47/38/168264738.db2.gz AAGRGNQRGOMKPY-QUBYGPBYSA-N 1 0 179.219 1.476 40 0 ADABRO COc1ccc2c(c1)c(C)cc[n+]2C 1601616 168264911 /nfs/dbraw/zinc/26/49/11/168264911.db2.gz ZKSKIPWFBMZCOT-UHFFFAOYSA-N 1 0 188.250 1.981 40 0 ADABRO COc1ccc2c(c1)[C@H]([NH3+])CO2 8699625 168265413 /nfs/dbraw/zinc/26/54/13/168265413.db2.gz YIQKSSAVXLUIKV-MRVPVSSYSA-N 1 0 165.192 1.087 40 0 ADABRO COc1ccc2ccc[n+](C)c2c1 1726870 168265530 /nfs/dbraw/zinc/26/55/30/168265530.db2.gz XYKUYQGPRIUKPM-UHFFFAOYSA-N 1 0 174.223 1.673 40 0 ADABRO COc1ccc2ncc(C[NH3+])cc2c1 62567417 168265788 /nfs/dbraw/zinc/26/57/88/168265788.db2.gz FKDSEEWLKXQOIS-UHFFFAOYSA-N 1 0 188.230 1.702 40 0 ADABRO COc1ccc2[nH+]c(N)n(C)c2c1 75843684 168265986 /nfs/dbraw/zinc/26/59/86/168265986.db2.gz ZPMOYIRMYULFEH-UHFFFAOYSA-N 1 0 177.207 1.164 40 0 ADABRO COc1ccc2c[nH+]c(N)cc2c1 91368523 168266328 /nfs/dbraw/zinc/26/63/28/168266328.db2.gz XDYBPKCRPTVSHW-UHFFFAOYSA-N 1 0 174.203 1.826 40 0 ADABRO COc1ccc2nc(C[NH3+])ccc2c1 2511429 168266443 /nfs/dbraw/zinc/26/64/43/168266443.db2.gz ZBKHZFIOMANXDV-UHFFFAOYSA-N 1 0 188.230 1.702 40 0 ADABRO COc1cccc(/C=C/C[NH3+])c1OC 69049649 168267442 /nfs/dbraw/zinc/26/74/42/168267442.db2.gz RENPYWQGZDJVMI-GQCTYLIASA-N 1 0 193.246 1.676 40 0 ADABRO COc1cccc(/C=C/C[NH3+])c1 69050077 168267477 /nfs/dbraw/zinc/26/74/77/168267477.db2.gz NGMXFSNHVULXNV-HWKANZROSA-N 1 0 163.220 1.667 40 0 ADABRO COc1cccc(CCC[NH3+])c1OC 20216312 168268022 /nfs/dbraw/zinc/26/80/22/168268022.db2.gz SHVDHVTYFQBCSJ-UHFFFAOYSA-N 1 0 195.262 1.595 40 0 ADABRO COc1cccc(C(C)(C)[NH3+])n1 75085279 168268025 /nfs/dbraw/zinc/26/80/25/168268025.db2.gz VGYSDGNFEZCHAW-UHFFFAOYSA-N 1 0 166.224 1.284 40 0 ADABRO COc1cccc(CC(N)=[NH2+])c1OC 1437494 168268517 /nfs/dbraw/zinc/26/85/17/168268517.db2.gz JWUAHYOXHXYHIW-UHFFFAOYSA-N 1 0 194.234 1.182 40 0 ADABRO COc1cccc(C[C@@H]2CC[NH2+]C2)c1 40442977 168268741 /nfs/dbraw/zinc/26/87/41/168268741.db2.gz FPHKCQIGHNFOKY-NSHDSACASA-N 1 0 191.274 1.847 40 0 ADABRO COc1cccc(C[NH2+]C[C@@H](C)O)c1 8535094 168268968 /nfs/dbraw/zinc/26/89/68/168268968.db2.gz OPGPWUNQWLFLPC-SECBINFHSA-N 1 0 195.262 1.166 40 0 ADABRO COc1cccc(C[NH2+]C[C@H](C)O)c1 8498034 168269030 /nfs/dbraw/zinc/26/90/30/168269030.db2.gz OPGPWUNQWLFLPC-VIFPVBQESA-N 1 0 195.262 1.166 40 0 ADABRO COc1cccc(F)c1C(N)=[NH2+] 1438993 168269095 /nfs/dbraw/zinc/26/90/95/168269095.db2.gz SDWMKWFSLJJPCR-UHFFFAOYSA-N 1 0 168.171 1.118 40 0 ADABRO COc1cccc(C[C@H](C)C[NH3+])c1 11974989 168269235 /nfs/dbraw/zinc/26/92/35/168269235.db2.gz TXMHVHCVHTWLEZ-VIFPVBQESA-N 1 0 179.263 1.833 40 0 ADABRO COc1cccc(C[C@@H](C)C[NH3+])c1 11974984 168269241 /nfs/dbraw/zinc/26/92/41/168269241.db2.gz TXMHVHCVHTWLEZ-SECBINFHSA-N 1 0 179.263 1.833 40 0 ADABRO COc1cccc(CC[C@H](C)[NH3+])c1 37408535 168269817 /nfs/dbraw/zinc/26/98/17/168269817.db2.gz KZECXEYLEYCQJH-VIFPVBQESA-N 1 0 179.263 1.975 40 0 ADABRO COc1cccc(CN(C)CC[NH3+])c1 33446127 168269830 /nfs/dbraw/zinc/26/98/30/168269830.db2.gz LBDYCFOIJJYHTN-UHFFFAOYSA-N 1 0 194.278 1.086 40 0 ADABRO COc1cccc(C[C@H]2CC[NH2+]C2)c1 40442978 168269858 /nfs/dbraw/zinc/26/98/58/168269858.db2.gz FPHKCQIGHNFOKY-LLVKDONJSA-N 1 0 191.274 1.847 40 0 ADABRO COc1cccc(CC[C@@H](C)[NH3+])c1 37408536 168270012 /nfs/dbraw/zinc/27/00/12/168270012.db2.gz KZECXEYLEYCQJH-SECBINFHSA-N 1 0 179.263 1.975 40 0 ADABRO COc1cccc(C[N@H+](C)CCO)c1 42221844 168270015 /nfs/dbraw/zinc/27/00/15/168270015.db2.gz BAMIPZWYHNPXGB-UHFFFAOYSA-N 1 0 195.262 1.119 40 0 ADABRO COc1cccc(CSC(N)=[NH2+])c1 5395715 168270069 /nfs/dbraw/zinc/27/00/69/168270069.db2.gz HBYYEJKKVJRAFW-UHFFFAOYSA-N 1 0 196.275 1.822 40 0 ADABRO COc1cccc(NCC[NH3+])c1 20232205 168270307 /nfs/dbraw/zinc/27/03/07/168270307.db2.gz NNNORHIZPWLTDE-UHFFFAOYSA-N 1 0 166.224 1.066 40 0 ADABRO COc1cccc([C@@H]([NH3+])[C@H](C)O)c1 41201638 168270576 /nfs/dbraw/zinc/27/05/76/168270576.db2.gz ATTZVVCPJSZCJA-XVKPBYJWSA-N 1 0 181.235 1.076 40 0 ADABRO COc1cccc([C@@H](C)[NH3+])n1 83268301 168270625 /nfs/dbraw/zinc/27/06/25/168270625.db2.gz NQMOEOWCGIQVCO-ZCFIWIBFSA-N 1 0 152.197 1.110 40 0 ADABRO COc1cccc(SCC[NH3+])c1 19473939 168270637 /nfs/dbraw/zinc/27/06/37/168270637.db2.gz USPPRAOYKHROEO-UHFFFAOYSA-N 1 0 183.276 1.746 40 0 ADABRO COc1cccc([C@@H]([NH3+])[C@@H](C)O)c1 41201641 168270724 /nfs/dbraw/zinc/27/07/24/168270724.db2.gz ATTZVVCPJSZCJA-XCBNKYQSSA-N 1 0 181.235 1.076 40 0 ADABRO COc1cccc(OC)c1CC[NH3+] 1604306 168270741 /nfs/dbraw/zinc/27/07/41/168270741.db2.gz VIHNHLSXVPNVPY-UHFFFAOYSA-N 1 0 181.235 1.205 40 0 ADABRO COc1cccc([C@@H](CO)[NH+](C)C)c1 41207006 168270817 /nfs/dbraw/zinc/27/08/17/168270817.db2.gz NNMGDQQOUSZTIO-LLVKDONJSA-N 1 0 195.262 1.290 40 0 ADABRO COc1cccc([C@@H](O)C(C)(C)[NH3+])c1 19684213 168271374 /nfs/dbraw/zinc/27/13/74/168271374.db2.gz JOWGEFNVYSIEQP-SNVBAGLBSA-N 1 0 195.262 1.466 40 0 ADABRO COc1cccc(OCCC(N)=[NH2+])c1 19478714 168271416 /nfs/dbraw/zinc/27/14/16/168271416.db2.gz OMCYELCCCGPALS-UHFFFAOYSA-N 1 0 194.234 1.400 40 0 ADABRO COc1cccc([C@@H](O)CC[NH3+])c1 19674838 168271425 /nfs/dbraw/zinc/27/14/25/168271425.db2.gz IKMVNIQTKWHKNB-JTQLQIEISA-N 1 0 181.235 1.077 40 0 ADABRO COc1cccc(OC)c1CCC[NH3+] 44279512 168271495 /nfs/dbraw/zinc/27/14/95/168271495.db2.gz FGIZLWKTRREROX-UHFFFAOYSA-N 1 0 195.262 1.595 40 0 ADABRO COc1cccc([C@H]([NH3+])[C@H](C)O)c1 41201644 168272098 /nfs/dbraw/zinc/27/20/98/168272098.db2.gz ATTZVVCPJSZCJA-OIBJUYFYSA-N 1 0 181.235 1.076 40 0 ADABRO COc1cccc([C@@H]2C[C@H]2[NH3+])c1OC 37381615 168272130 /nfs/dbraw/zinc/27/21/30/168272130.db2.gz HCIWYQQTEVSMAX-DTWKUNHWSA-N 1 0 193.246 1.518 40 0 ADABRO COc1cccc([C@H](O)CC[NH3+])c1 19674840 168272132 /nfs/dbraw/zinc/27/21/32/168272132.db2.gz IKMVNIQTKWHKNB-SNVBAGLBSA-N 1 0 181.235 1.077 40 0 ADABRO COc1cccc([C@H](C)[NH3+])n1 83268300 168272295 /nfs/dbraw/zinc/27/22/95/168272295.db2.gz NQMOEOWCGIQVCO-LURJTMIESA-N 1 0 152.197 1.110 40 0 ADABRO COc1cccc([C@H]2C[C@@H]2[NH3+])c1 32006188 168272303 /nfs/dbraw/zinc/27/23/03/168272303.db2.gz DRLVWPIMRZBCNJ-ZJUUUORDSA-N 1 0 163.220 1.510 40 0 ADABRO COc1cccc([C@H]([NH3+])[C@@H](C)O)c1 41201647 168272389 /nfs/dbraw/zinc/27/23/89/168272389.db2.gz ATTZVVCPJSZCJA-GMSGAONNSA-N 1 0 181.235 1.076 40 0 ADABRO COc1cccc([C@H]2C[C@@H]2C[NH3+])c1 40957826 168272423 /nfs/dbraw/zinc/27/24/23/168272423.db2.gz AJKHCYJJCNCJBK-MWLCHTKSSA-N 1 0 177.247 1.757 40 0 ADABRO COc1cccc([C@H]2C[C@@H]2[NH3+])c1OC 37381612 168272459 /nfs/dbraw/zinc/27/24/59/168272459.db2.gz HCIWYQQTEVSMAX-BDAKNGLRSA-N 1 0 193.246 1.518 40 0 ADABRO COc1cccc([C@H]2C[C@H]2[NH3+])c1OC 37381618 168272489 /nfs/dbraw/zinc/27/24/89/168272489.db2.gz HCIWYQQTEVSMAX-RKDXNWHRSA-N 1 0 193.246 1.518 40 0 ADABRO COc1cccc([C@H]2C[C@H]2C[NH3+])c1 41199789 168272539 /nfs/dbraw/zinc/27/25/39/168272539.db2.gz AJKHCYJJCNCJBK-GXSJLCMTSA-N 1 0 177.247 1.757 40 0 ADABRO COc1cccc([C@H](O)C(C)(C)[NH3+])c1 19684215 168272572 /nfs/dbraw/zinc/27/25/72/168272572.db2.gz JOWGEFNVYSIEQP-JTQLQIEISA-N 1 0 195.262 1.466 40 0 ADABRO COc1cccc([C@@H]2C[C@@H]2[NH3+])c1 32006187 168272717 /nfs/dbraw/zinc/27/27/17/168272717.db2.gz DRLVWPIMRZBCNJ-UWVGGRQHSA-N 1 0 163.220 1.510 40 0 ADABRO COc1cccc([C@@H]2C[C@@H]2C[NH3+])c1 41199783 168272771 /nfs/dbraw/zinc/27/27/71/168272771.db2.gz AJKHCYJJCNCJBK-KOLCDFICSA-N 1 0 177.247 1.757 40 0 ADABRO COc1cccc([C@H](CO)[NH+](C)C)c1 41207005 168272809 /nfs/dbraw/zinc/27/28/09/168272809.db2.gz NNMGDQQOUSZTIO-NSHDSACASA-N 1 0 195.262 1.290 40 0 ADABRO COc1cccc2[nH]cc(C[NH3+])c12 20269182 168272885 /nfs/dbraw/zinc/27/28/85/168272885.db2.gz YKDYCKHEKOEVJM-UHFFFAOYSA-N 1 0 176.219 1.635 40 0 in-vitro ADABRO COc1cccc([C@H](C)[NH3+])c1F 39952093 168273119 /nfs/dbraw/zinc/27/31/19/168273119.db2.gz KACDKCFGMFKABP-LURJTMIESA-N 1 0 169.199 1.854 40 0 ADABRO COc1cccc([C@@H]2C[C@@H]2[NH3+])c1OC 37381610 168273231 /nfs/dbraw/zinc/27/32/31/168273231.db2.gz HCIWYQQTEVSMAX-IUCAKERBSA-N 1 0 193.246 1.518 40 0 ADABRO COc1cccc([C@H]2C[C@H]2[NH3+])c1 32006193 168273235 /nfs/dbraw/zinc/27/32/35/168273235.db2.gz DRLVWPIMRZBCNJ-NXEZZACHSA-N 1 0 163.220 1.510 40 0 ADABRO COc1cccc2c(C[NH3+])c[nH]c12 11919680 168273534 /nfs/dbraw/zinc/27/35/34/168273534.db2.gz IPLYIHJHGKZEIQ-UHFFFAOYSA-N 1 0 176.219 1.635 40 0 ADABRO COc1cccc2c1CC[C@H]([NH3+])[C@@H]2O 8699457 168273540 /nfs/dbraw/zinc/27/35/40/168273540.db2.gz CJMXBDWIIMFLRD-GXSJLCMTSA-N 1 0 193.246 1.002 40 0 ADABRO COc1cccc2c1OC[C@H](C[NH3+])C2 62712739 168273722 /nfs/dbraw/zinc/27/37/22/168273722.db2.gz HBPVRZFFCVSWJE-QMMMGPOBSA-N 1 0 193.246 1.205 40 0 ADABRO COc1cccc2c1CCC[NH2+]C2 95097497 168273763 /nfs/dbraw/zinc/27/37/63/168273763.db2.gz YSMGBVBUOZKBPY-UHFFFAOYSA-N 1 0 177.247 1.731 40 0 ADABRO COc1cccc2c1CC[C@H]([NH3+])[C@H]2O 8699459 168273870 /nfs/dbraw/zinc/27/38/70/168273870.db2.gz CJMXBDWIIMFLRD-ONGXEEELSA-N 1 0 193.246 1.002 40 0 ADABRO COc1cccc2c1CC[C@@H]([NH3+])[C@H]2O 8699460 168274255 /nfs/dbraw/zinc/27/42/55/168274255.db2.gz CJMXBDWIIMFLRD-KOLCDFICSA-N 1 0 193.246 1.002 40 0 ADABRO COc1cccc2c1OC[C@@H](C[NH3+])C2 62712741 168274342 /nfs/dbraw/zinc/27/43/42/168274342.db2.gz HBPVRZFFCVSWJE-MRVPVSSYSA-N 1 0 193.246 1.205 40 0 ADABRO COc1cccc2c1CC[C@@H]([NH3+])[C@@H]2O 8699458 168274531 /nfs/dbraw/zinc/27/45/31/168274531.db2.gz CJMXBDWIIMFLRD-MWLCHTKSSA-N 1 0 193.246 1.002 40 0 ADABRO COc1cccc2c1SC[C@@H]([NH3+])C2 39090522 168275081 /nfs/dbraw/zinc/27/50/81/168275081.db2.gz GJHOYAFPOGJQBS-QMMMGPOBSA-N 1 0 195.287 1.671 40 0 in-vitro ADABRO COc1cccc2c1O[C@H](C)[C@@H]2[NH3+] 43633326 168275088 /nfs/dbraw/zinc/27/50/88/168275088.db2.gz ATGGZPMFIDPCIL-MUWHJKNJSA-N 1 0 179.219 1.476 40 0 ADABRO COc1cccc2c1SC[C@H]([NH3+])C2 2599311 168275184 /nfs/dbraw/zinc/27/51/84/168275184.db2.gz GJHOYAFPOGJQBS-MRVPVSSYSA-N 1 0 195.287 1.671 40 0 in-vitro ADABRO COc1cccc2occ(C[NH3+])c12 225758948 168275501 /nfs/dbraw/zinc/27/55/01/168275501.db2.gz PYAIMEXUNLNWGA-UHFFFAOYSA-N 1 0 177.203 1.900 40 0 ADABRO COc1cccc2c1O[C@@H](C)[C@@H]2[NH3+] 43633327 168275745 /nfs/dbraw/zinc/27/57/45/168275745.db2.gz ATGGZPMFIDPCIL-RCOVLWMOSA-N 1 0 179.219 1.476 40 0 ADABRO COc1cccc2cc(N)[nH+]cc12 199808826 168275855 /nfs/dbraw/zinc/27/58/55/168275855.db2.gz PNZSVPNXZFPNER-UHFFFAOYSA-N 1 0 174.203 1.826 40 0 ADABRO COc1cccc2c1O[C@@H](C)[C@H]2[NH3+] 43633329 168275877 /nfs/dbraw/zinc/27/58/77/168275877.db2.gz ATGGZPMFIDPCIL-IMTBSYHQSA-N 1 0 179.219 1.476 40 0 ADABRO COc1cccc2ccc[n+](C)c12 1462902 168276333 /nfs/dbraw/zinc/27/63/33/168276333.db2.gz FGPJHSMCRGETJZ-UHFFFAOYSA-N 1 0 174.223 1.673 40 0 ADABRO COc1cccc2c1O[C@H](C)[C@H]2[NH3+] 43633328 168276559 /nfs/dbraw/zinc/27/65/59/168276559.db2.gz ATGGZPMFIDPCIL-HZGVNTEJSA-N 1 0 179.219 1.476 40 0 ADABRO COc1ccccc1/C=C/C[NH3+] 5361737 168276693 /nfs/dbraw/zinc/27/66/93/168276693.db2.gz RHQVCENFTXCENY-GQCTYLIASA-N 1 0 163.220 1.667 40 0 ADABRO COc1ccccc1/C=C/[C@@H](O)C[NH3+] 72209364 168276917 /nfs/dbraw/zinc/27/69/17/168276917.db2.gz QFLMWKHSGPHCIA-VQCYPWCPSA-N 1 0 193.246 1.028 40 0 ADABRO COc1ccccc1/C=C/[C@H](O)C[NH3+] 72209363 168277022 /nfs/dbraw/zinc/27/70/22/168277022.db2.gz QFLMWKHSGPHCIA-FGEFZZPRSA-N 1 0 193.246 1.028 40 0 ADABRO COc1ccccc1[C@H](O)C(C)(C)[NH3+] 19684211 168277590 /nfs/dbraw/zinc/27/75/90/168277590.db2.gz UGGLNRFQUWMBAH-JTQLQIEISA-N 1 0 195.262 1.466 40 0 ADABRO COc1ccccc1[C@H](CO)[NH+](C)C 41206999 168277754 /nfs/dbraw/zinc/27/77/54/168277754.db2.gz ZNZDPVXMPQUYFY-JTQLQIEISA-N 1 0 195.262 1.290 40 0 ADABRO COc1ccccc1[C@H](O)CC[NH3+] 19674836 168277823 /nfs/dbraw/zinc/27/78/23/168277823.db2.gz MBEOHFGQMAYWDP-SECBINFHSA-N 1 0 181.235 1.077 40 0 ADABRO COc1ccccc1[C@H]([NH3+])[C@@H](C)O 41201629 168277945 /nfs/dbraw/zinc/27/79/45/168277945.db2.gz AJKHUSYYXZDIRC-GMSGAONNSA-N 1 0 181.235 1.076 40 0 ADABRO COc1cc[nH+]c(C)c1C 34494164 168278048 /nfs/dbraw/zinc/27/80/48/168278048.db2.gz BZAARVXVDWLOFK-UHFFFAOYSA-N 1 0 137.182 1.707 40 0 in-vitro ADABRO COc1ccccc1[C@H]([NH3+])[C@H](C)O 41201626 168278527 /nfs/dbraw/zinc/27/85/27/168278527.db2.gz AJKHUSYYXZDIRC-OIBJUYFYSA-N 1 0 181.235 1.076 40 0 ADABRO COc1ccccc1[C@H]1C[C@@H]1C[NH3+] 40980552 168278666 /nfs/dbraw/zinc/27/86/66/168278666.db2.gz HOYIIFVWAXKGDF-SCZZXKLOSA-N 1 0 177.247 1.757 40 0 ADABRO COc1cccnc1[C@@H](C)[NH3+] 80539308 168278740 /nfs/dbraw/zinc/27/87/40/168278740.db2.gz HCGUGLVPOSXMMM-ZCFIWIBFSA-N 1 0 152.197 1.110 40 0 ADABRO COc1ccccc1[C@H]1CC[NH2+]1 20443062 168278813 /nfs/dbraw/zinc/27/88/13/168278813.db2.gz NCIBITKSWWEAFS-SECBINFHSA-N 1 0 163.220 1.730 40 0 in-vitro ADABRO COc1ccccc1[C@H]1C[C@H]1C[NH3+] 41199780 168278857 /nfs/dbraw/zinc/27/88/57/168278857.db2.gz HOYIIFVWAXKGDF-WPRPVWTQSA-N 1 0 177.247 1.757 40 0 ADABRO COc1ccsc1C[NH3+] 34936264 168279593 /nfs/dbraw/zinc/27/95/93/168279593.db2.gz GDDVAKBOBBYCLK-UHFFFAOYSA-N 1 0 143.211 1.215 40 0 in-vitro ADABRO COc1csc(C[NH3+])c1 78101750 168282803 /nfs/dbraw/zinc/28/28/03/168282803.db2.gz YGQBEIPTDGUSRG-UHFFFAOYSA-N 1 0 143.211 1.215 40 0 ADABRO COc1ncc([C@H]2CCC[NH2+]2)cc1C 72217704 168285760 /nfs/dbraw/zinc/28/57/60/168285760.db2.gz YEWWMCWMUIPHBG-SNVBAGLBSA-N 1 0 192.262 1.823 40 0 ADABRO COc1ncc([C@@H]2CCC[NH2+]2)cc1C 72217703 168286425 /nfs/dbraw/zinc/28/64/25/168286425.db2.gz YEWWMCWMUIPHBG-JTQLQIEISA-N 1 0 192.262 1.823 40 0 ADABRO COc1ncc([C@H](C)[NH3+])cc1C 72221945 168286500 /nfs/dbraw/zinc/28/65/00/168286500.db2.gz DWAYZIBRIVITDI-ZETCQYMHSA-N 1 0 166.224 1.418 40 0 ADABRO COc1ncc([C@@H](C)[NH3+])cc1C 72221944 168287299 /nfs/dbraw/zinc/28/72/99/168287299.db2.gz DWAYZIBRIVITDI-SSDOTTSWSA-N 1 0 166.224 1.418 40 0 ADABRO COc1ncccc1[C@H]1CCC[N@@H+]1C 72211706 168287571 /nfs/dbraw/zinc/28/75/71/168287571.db2.gz MLBKIOLBTXJRHH-SNVBAGLBSA-N 1 0 192.262 1.857 40 0 ADABRO COc1ncccc1[C@H](C)[NH3+] 82841635 168287630 /nfs/dbraw/zinc/28/76/30/168287630.db2.gz SVHGXPRQYCQZDW-LURJTMIESA-N 1 0 152.197 1.110 40 0 ADABRO COc1ncccc1C[NH2+]C1CCC1 44481709 168287923 /nfs/dbraw/zinc/28/79/23/168287923.db2.gz LDMVJTHTLSECGO-UHFFFAOYSA-N 1 0 192.262 1.732 40 0 ADABRO COc1ncccc1[C@@H](C)[NH3+] 82841637 168288573 /nfs/dbraw/zinc/28/85/73/168288573.db2.gz SVHGXPRQYCQZDW-ZCFIWIBFSA-N 1 0 152.197 1.110 40 0 ADABRO COc1ncccc1[C@@H]1CCC[N@@H+]1C 72211707 168288816 /nfs/dbraw/zinc/28/88/16/168288816.db2.gz MLBKIOLBTXJRHH-JTQLQIEISA-N 1 0 192.262 1.857 40 0 ADABRO COc1nn(C)c2cc(C[NH3+])ccc12 225772611 168289323 /nfs/dbraw/zinc/28/93/23/168289323.db2.gz PCJLRMODAZRYDW-UHFFFAOYSA-N 1 0 191.234 1.041 40 0 ADABRO CSC(=O)NCCC[NH+](C)C 1689358 168296290 /nfs/dbraw/zinc/29/62/90/168296290.db2.gz QROSBYLBCSHVCM-UHFFFAOYSA-N 1 0 176.285 1.011 40 0 ADABRO CSC12CC[NH+](CC1)CC2 38886832 168296702 /nfs/dbraw/zinc/29/67/02/168296702.db2.gz YMQSMYNEDUHSGV-UHFFFAOYSA-N 1 0 157.282 1.588 40 0 ADABRO CSC(=O)NCCC[NH2+]C(C)C 1689360 168297361 /nfs/dbraw/zinc/29/73/61/168297361.db2.gz DXAHBEUAVRREEH-UHFFFAOYSA-N 1 0 190.312 1.447 40 0 ADABRO CSC1CCC([NH3+])CC1 55143811 168298036 /nfs/dbraw/zinc/29/80/36/168298036.db2.gz RYTOBWATSBGTFT-UHFFFAOYSA-N 1 0 145.271 1.619 40 0 ADABRO CSCCC[NH2+]Cc1ccncc1 20140378 168300445 /nfs/dbraw/zinc/30/04/45/168300445.db2.gz NCDKDPUUDGBFME-UHFFFAOYSA-N 1 0 196.319 1.924 40 0 ADABRO CSCCC[NH2+]Cc1cccnc1 20141296 168301276 /nfs/dbraw/zinc/30/12/76/168301276.db2.gz IVEHNZIMRFFXDB-UHFFFAOYSA-N 1 0 196.319 1.924 40 0 ADABRO CSCC[C@H]([NH3+])CN1CCCC1 39794780 168302295 /nfs/dbraw/zinc/30/22/95/168302295.db2.gz JLELFENQKJYEBQ-VIFPVBQESA-N 1 0 188.340 1.163 40 0 ADABRO CSCC[C@@H]([NH3+])CN1CCCC1 96523849 168302395 /nfs/dbraw/zinc/30/23/95/168302395.db2.gz JLELFENQKJYEBQ-SECBINFHSA-N 1 0 188.340 1.163 40 0 ADABRO CSC[NH+]1CCCCC1 159535 168303515 /nfs/dbraw/zinc/30/35/15/168303515.db2.gz WBGBLGWWFQCJAI-UHFFFAOYSA-N 1 0 145.271 1.793 40 0 ADABRO CS[C@@H]1CCC[NH2+]C1 43501711 168306064 /nfs/dbraw/zinc/30/60/64/168306064.db2.gz UBPKHUKTNBVSHS-ZCFIWIBFSA-N 1 0 131.244 1.101 40 0 ADABRO CS[C@@H]1CCCC[C@@H]1[NH3+] 39283034 168306383 /nfs/dbraw/zinc/30/63/83/168306383.db2.gz FYQACJYFRNDZMT-NKWVEPMBSA-N 1 0 145.271 1.619 40 0 in-vitro ADABRO CS[C@@H](C[NH3+])C(C)(C)C 43297883 168306921 /nfs/dbraw/zinc/30/69/21/168306921.db2.gz XYKZQADASBMFQT-LURJTMIESA-N 1 0 147.287 1.723 40 0 in-vitro ADABRO CS[C@H](C[NH3+])C(C)(C)C 43297882 168307438 /nfs/dbraw/zinc/30/74/38/168307438.db2.gz XYKZQADASBMFQT-ZCFIWIBFSA-N 1 0 147.287 1.723 40 0 in-vitro ADABRO CS[C@H]1CCC[NH2+]C1 43501712 168307954 /nfs/dbraw/zinc/30/79/54/168307954.db2.gz UBPKHUKTNBVSHS-LURJTMIESA-N 1 0 131.244 1.101 40 0 ADABRO CSc1cc(C)c(C[NH3+])cn1 72223025 168309076 /nfs/dbraw/zinc/30/90/76/168309076.db2.gz IKPKRPVWJFIUPH-UHFFFAOYSA-N 1 0 168.265 1.571 40 0 ADABRO CSc1ccc([C@@H](C)[NH3+])cn1 72225090 168310411 /nfs/dbraw/zinc/31/04/11/168310411.db2.gz QQJPFXPJXATSAY-ZCFIWIBFSA-N 1 0 168.265 1.823 40 0 ADABRO CSc1ccc(C[NH3+])c(C)n1 72224067 168310533 /nfs/dbraw/zinc/31/05/33/168310533.db2.gz UHRNNJIVWIQDAB-UHFFFAOYSA-N 1 0 168.265 1.571 40 0 ADABRO CSc1ccc([C@H](C)[NH3+])cn1 72225089 168311620 /nfs/dbraw/zinc/31/16/20/168311620.db2.gz QQJPFXPJXATSAY-LURJTMIESA-N 1 0 168.265 1.823 40 0 ADABRO CSc1cccc[n+]1C 1719645 168312277 /nfs/dbraw/zinc/31/22/77/168312277.db2.gz LNZKCSJIWKYDDW-UHFFFAOYSA-N 1 0 140.231 1.233 40 0 ADABRO CSc1cccc([C@@H]([NH3+])CO)c1 72197495 168312878 /nfs/dbraw/zinc/31/28/78/168312878.db2.gz MUFHXIUVJOIJCJ-VIFPVBQESA-N 1 0 183.276 1.401 40 0 ADABRO CSc1ccccc1C(N)=[NH2+] 38063705 168313262 /nfs/dbraw/zinc/31/32/62/168313262.db2.gz DNOHIKXLRVSJNE-UHFFFAOYSA-N 1 0 166.249 1.693 40 0 ADABRO CSc1nc(C)cc(C)c1C[NH3+] 36450 168314535 /nfs/dbraw/zinc/31/45/35/168314535.db2.gz KPIGWSGKDXXPBC-UHFFFAOYSA-N 1 0 182.292 1.879 40 0 ADABRO CSc1nc2c(n1C)CC[N@H+](C)C2 6423704 168314917 /nfs/dbraw/zinc/31/49/17/168314917.db2.gz FASBRHQGUGDQAS-UHFFFAOYSA-N 1 0 197.307 1.130 40 0 ADABRO CSc1ncc(C[NH2+]C2CC2)cn1 62717233 168315858 /nfs/dbraw/zinc/31/58/58/168315858.db2.gz LPOLFPRQJFHCBG-UHFFFAOYSA-N 1 0 195.291 1.451 40 0 ADABRO CSc1ncc(C[NH3+])cc1C 72221986 168316004 /nfs/dbraw/zinc/31/60/04/168316004.db2.gz RILIVBWHKWBLRP-UHFFFAOYSA-N 1 0 168.265 1.571 40 0 ADABRO CSc1nccnc1C[NH2+]C1CC1 79438442 168316046 /nfs/dbraw/zinc/31/60/46/168316046.db2.gz UKVUXOWGLNTIMV-UHFFFAOYSA-N 1 0 195.291 1.451 40 0 ADABRO CSc1ncnc(Cl)c1C[NH3+] 90557055 168316474 /nfs/dbraw/zinc/31/64/74/168316474.db2.gz AEGUYPOBNBUBFX-UHFFFAOYSA-N 1 0 189.671 1.311 40 0 ADABRO CSc1ncc(C[NH2+]C(C)C)cn1 62717241 168316868 /nfs/dbraw/zinc/31/68/68/168316868.db2.gz AALSUAAFPDIDCT-UHFFFAOYSA-N 1 0 197.307 1.697 40 0 ADABRO CSc1nccnc1C[NH2+]C(C)C 79438438 168316936 /nfs/dbraw/zinc/31/69/36/168316936.db2.gz KNWDBODODFPBGJ-UHFFFAOYSA-N 1 0 197.307 1.697 40 0 ADABRO CSc1nnc([C@H]2CCC[NH2+]2)o1 538178 168317557 /nfs/dbraw/zinc/31/75/57/168317557.db2.gz XIPXGHXRZZSKMB-RXMQYKEDSA-N 1 0 185.252 1.216 40 0 ADABRO C[C@@H](C(=O)NC1CC1)[C@@H]1CCCC[NH2+]1 217523958 168325134 /nfs/dbraw/zinc/32/51/34/168325134.db2.gz ONWBINBGJPKFLM-SCZZXKLOSA-N 1 0 196.294 1.043 40 0 ADABRO C[C@@H](C(=O)NC1CC1)[C@H]1CCCC[NH2+]1 217524115 168325800 /nfs/dbraw/zinc/32/58/00/168325800.db2.gz ONWBINBGJPKFLM-PSASIEDQSA-N 1 0 196.294 1.043 40 0 ADABRO C[C@@H](CC(=O)N(C)C)[C@H]1CCC[NH2+]C1 72208240 168333425 /nfs/dbraw/zinc/33/34/25/168333425.db2.gz IUSBYBBPKJRGFG-UWVGGRQHSA-N 1 0 198.310 1.100 40 0 ADABRO C[C@@H](CC(=O)N(C)C)[C@@H]1CCC[NH2+]C1 72208238 168333711 /nfs/dbraw/zinc/33/37/11/168333711.db2.gz IUSBYBBPKJRGFG-VHSXEESVSA-N 1 0 198.310 1.100 40 0 ADABRO C[C@@H](CC(=O)N(C)C)C1CC[NH2+]CC1 72208254 168334087 /nfs/dbraw/zinc/33/40/87/168334087.db2.gz OIMDXTFFZJRPLF-VIFPVBQESA-N 1 0 198.310 1.100 40 0 ADABRO C[C@@H](CC(=O)N(C)C)[C@H]1CCCC[NH2+]1 72208218 168334226 /nfs/dbraw/zinc/33/42/26/168334226.db2.gz ZZMJAQMPYLSGNY-VHSXEESVSA-N 1 0 198.310 1.243 40 0 ADABRO C[C@@H](CC(=O)N(C)C)[C@@H]1CCCC[NH2+]1 72208216 168334365 /nfs/dbraw/zinc/33/43/65/168334365.db2.gz ZZMJAQMPYLSGNY-UWVGGRQHSA-N 1 0 198.310 1.243 40 0 ADABRO C[C@@H](CC[NH3+])O[C@@H]1CCCCO1 98095438 168338866 /nfs/dbraw/zinc/33/88/66/168338866.db2.gz OUADMFJDYBGBDY-DTWKUNHWSA-N 1 0 173.256 1.267 40 0 ADABRO C[C@@H](CC[NH3+])c1ccncc1 34360170 168339063 /nfs/dbraw/zinc/33/90/63/168339063.db2.gz QXDRXJVROBDWIJ-QMMMGPOBSA-N 1 0 150.225 1.534 40 0 ADABRO C[C@@H](CC[NH3+])O[C@H]1CCCCO1 98095439 168339838 /nfs/dbraw/zinc/33/98/38/168339838.db2.gz OUADMFJDYBGBDY-IUCAKERBSA-N 1 0 173.256 1.267 40 0 ADABRO C[C@@H](CF)[NH2+]C1CC1 72210134 168342079 /nfs/dbraw/zinc/34/20/79/168342079.db2.gz AHXSKSNBKGAIOF-YFKPBYRVSA-N 1 0 117.167 1.096 40 0 ADABRO C[C@@H](C[NH+](C)C)c1ccccn1 1717671 168342144 /nfs/dbraw/zinc/34/21/44/168342144.db2.gz VSQUVYKQVACQSC-VIFPVBQESA-N 1 0 164.252 1.747 40 0 ADABRO C[C@@H](C[NH3+])Cc1cccc(F)c1 52946725 168342653 /nfs/dbraw/zinc/34/26/53/168342653.db2.gz POYQZBWBHFGPRI-MRVPVSSYSA-N 1 0 167.227 1.963 40 0 ADABRO C[C@@H](C[NH3+])Cc1ccc(F)cc1 11974955 168343068 /nfs/dbraw/zinc/34/30/68/168343068.db2.gz JJLKPEMBTBLDPI-MRVPVSSYSA-N 1 0 167.227 1.963 40 0 ADABRO C[C@@H](C[NH3+])COC1CCCC1 36678206 168343236 /nfs/dbraw/zinc/34/32/36/168343236.db2.gz QSDKLOFOVYILSO-QMMMGPOBSA-N 1 0 157.257 1.540 40 0 ADABRO C[C@@H](C[NH3+])COCC1CC1 36679187 168343354 /nfs/dbraw/zinc/34/33/54/168343354.db2.gz JKSLRAMCOGLZCR-ZETCQYMHSA-N 1 0 143.230 1.008 40 0 ADABRO C[C@@H](C[NH3+])Cc1ccccc1F 11974946 168343506 /nfs/dbraw/zinc/34/35/06/168343506.db2.gz AROZDPHXOAMLPC-MRVPVSSYSA-N 1 0 167.227 1.963 40 0 ADABRO C[C@@H](C[NH3+])Oc1ccc(F)cc1F 43514091 168344541 /nfs/dbraw/zinc/34/45/41/168344541.db2.gz OGHSHFWUSKEMIC-LURJTMIESA-N 1 0 187.189 1.691 40 0 ADABRO C[C@@H](C[NH3+])OC(C)(C)C 43514341 168344647 /nfs/dbraw/zinc/34/46/47/168344647.db2.gz FUMQINKTMJGGNY-LURJTMIESA-N 1 0 131.219 1.149 40 0 ADABRO C[C@@H](C[NH3+])Oc1cc(F)cc(F)c1 54932530 168344808 /nfs/dbraw/zinc/34/48/08/168344808.db2.gz KCEUNSVESUZARK-LURJTMIESA-N 1 0 187.189 1.691 40 0 ADABRO C[C@@H](C[NH3+])Sc1ccccn1 43514675 168344943 /nfs/dbraw/zinc/34/49/43/168344943.db2.gz WEKVZXROOHTABU-ZETCQYMHSA-N 1 0 168.265 1.521 40 0 ADABRO C[C@@H](C[NH3+])[C@H](O)c1ccccc1 39390066 168345156 /nfs/dbraw/zinc/34/51/56/168345156.db2.gz RWQFRJRWVSFINF-WPRPVWTQSA-N 1 0 165.236 1.315 40 0 ADABRO C[C@@H](C[NH3+])Oc1ccc(F)c(F)c1 43514475 168345797 /nfs/dbraw/zinc/34/57/97/168345797.db2.gz MHZVFWJXFLKMDT-LURJTMIESA-N 1 0 187.189 1.691 40 0 ADABRO C[C@@H](C[NH3+])OCc1ccc(F)cc1 74494688 168345940 /nfs/dbraw/zinc/34/59/40/168345940.db2.gz MHCZBOOCHZOWON-QMMMGPOBSA-N 1 0 183.226 1.690 40 0 ADABRO C[C@@H](C[NH3+])c1ccsc1 50340064 168346308 /nfs/dbraw/zinc/34/63/08/168346308.db2.gz ZPFUOVZGZSQEQP-LURJTMIESA-N 1 0 141.239 1.810 40 0 ADABRO C[C@@H](C[NH3+])c1ccccc1F 19675188 168346639 /nfs/dbraw/zinc/34/66/39/168346639.db2.gz XQPFUPOFJMUBCF-ZETCQYMHSA-N 1 0 153.200 1.888 40 0 ADABRO C[C@@H](C[NH3+])c1ccccc1N 1681143 168347140 /nfs/dbraw/zinc/34/71/40/168347140.db2.gz TVPSYCMJPAGFIT-ZETCQYMHSA-N 1 0 150.225 1.331 40 0 ADABRO C[C@@H](CO)CC1CCC([NH3+])CC1 217777492 168348184 /nfs/dbraw/zinc/34/81/84/168348184.db2.gz LDERUZNXPBYYBO-XNWIYYODSA-N 1 0 171.284 1.522 40 0 ADABRO C[C@@H](C[NH2+]Cc1ccccc1)N(C)C 22073538 168348403 /nfs/dbraw/zinc/34/84/03/168348403.db2.gz GUPDTGKZUBEQIJ-NSHDSACASA-N 1 0 192.306 1.726 40 0 ADABRO C[C@@H](C[NH2+]CCN)C[Si](C)(C)C 195759548 168348566 /nfs/dbraw/zinc/34/85/66/168348566.db2.gz HREVEWZWRBQXGB-VIFPVBQESA-N 1 0 188.391 1.509 40 0 ADABRO C[C@@H](CO)C[N@@H+]1CCCC[C@H]1C 36533275 168348655 /nfs/dbraw/zinc/34/86/55/168348655.db2.gz MQQVQNOUOQRBBK-NXEZZACHSA-N 1 0 171.284 1.489 40 0 ADABRO C[C@@H](CO)[NH2+][C@@H](C)c1ccncc1 35603325 168349977 /nfs/dbraw/zinc/34/99/77/168349977.db2.gz CBUYFWOJUWTFCD-IUCAKERBSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@@H](CO)[NH2+][C@@H]1[C@@H](C)CCC[C@H]1C 238856174 168350041 /nfs/dbraw/zinc/35/00/41/168350041.db2.gz VFJNRBAQAJDJJI-ZRUFSTJUSA-N 1 0 185.311 1.782 40 0 ADABRO C[C@@H](CO)[NH2+]CC1CCCCC1 35603571 168350062 /nfs/dbraw/zinc/35/00/62/168350062.db2.gz RMLIGAVDLAXPRC-VIFPVBQESA-N 1 0 171.284 1.537 40 0 ADABRO C[C@@H](CO)[NH2+][C@@H](C)c1ccccn1 35603333 168350067 /nfs/dbraw/zinc/35/00/67/168350067.db2.gz PQOYUCXVCHZHHE-IUCAKERBSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@@H](CO)[NH+]1CCCCCC1 1593269 168350315 /nfs/dbraw/zinc/35/03/15/168350315.db2.gz DMVURVSECUGKHN-VIFPVBQESA-N 1 0 157.257 1.243 40 0 ADABRO C[C@@H](CO)[NH2+][C@H](C)C1CCCCC1 37258476 168350704 /nfs/dbraw/zinc/35/07/04/168350704.db2.gz QYZFFUCZNPBWCH-VHSXEESVSA-N 1 0 185.311 1.926 40 0 ADABRO C[C@@H](CO)[NH2+][C@@H]1CCC[C@@H](C)C1 35603629 168351103 /nfs/dbraw/zinc/35/11/03/168351103.db2.gz UZVYFDYGZKLSRG-KXUCPTDWSA-N 1 0 171.284 1.536 40 0 ADABRO C[C@@H](CO)[NH2+][C@@H](C)c1cccnc1 35603317 168351447 /nfs/dbraw/zinc/35/14/47/168351447.db2.gz BCYIXIRRDVSPPU-IUCAKERBSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@@H](CO)[NH2+][C@@H](C)C1CCCCC1 37258472 168351608 /nfs/dbraw/zinc/35/16/08/168351608.db2.gz QYZFFUCZNPBWCH-UWVGGRQHSA-N 1 0 185.311 1.926 40 0 ADABRO C[C@@H](CO)[NH2+][C@H](C)c1cccnc1 35603321 168352142 /nfs/dbraw/zinc/35/21/42/168352142.db2.gz BCYIXIRRDVSPPU-DTWKUNHWSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@@H](CO)[NH2+][C@H](C)c1ccccn1 35603337 168353247 /nfs/dbraw/zinc/35/32/47/168353247.db2.gz PQOYUCXVCHZHHE-DTWKUNHWSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@@H](CO)[NH2+][C@H](C)c1ccncc1 35603329 168353250 /nfs/dbraw/zinc/35/32/50/168353250.db2.gz CBUYFWOJUWTFCD-DTWKUNHWSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@@H](CO)[NH2+][C@H]1CCC[C@@H](C)C1 35603625 168353548 /nfs/dbraw/zinc/35/35/48/168353548.db2.gz UZVYFDYGZKLSRG-UTLUCORTSA-N 1 0 171.284 1.536 40 0 ADABRO C[C@@H](C[C@@H](C)[NH3+])C(F)(F)F 44411010 168353633 /nfs/dbraw/zinc/35/36/33/168353633.db2.gz GDHXRQSDQMINEY-CRCLSJGQSA-N 1 0 155.163 1.922 40 0 in-vitro ADABRO C[C@@H](Cc1ccccc1)NC(N)=[NH2+] 6487315 168354918 /nfs/dbraw/zinc/35/49/18/168354918.db2.gz OLPFZPRKKROGPS-QMMMGPOBSA-N 1 0 177.251 1.101 40 0 ADABRO C[C@@H]([NH3+])CCC(=O)Nc1ccccc1 69838657 168359891 /nfs/dbraw/zinc/35/98/91/168359891.db2.gz JSTIMPLEXGCPIG-SECBINFHSA-N 1 0 192.262 1.753 40 0 ADABRO C[C@@H]([NH3+])C12C[C@@H]3C[C@H](C1)C[C@@](O)(C3)C2 100710580 168360947 /nfs/dbraw/zinc/36/09/47/168360947.db2.gz JVWKHPHTJHFQAN-NXQJVVEESA-N 1 0 195.306 1.665 40 0 ADABRO C[C@@H]([NH3+])C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 3864762 168361182 /nfs/dbraw/zinc/36/11/82/168361182.db2.gz JVWKHPHTJHFQAN-QZWZXBRZSA-N 1 0 195.306 1.665 40 0 ADABRO C[C@@H]([NH3+])CCc1cccnc1 34088736 168361642 /nfs/dbraw/zinc/36/16/42/168361642.db2.gz KBOALNGTKBBWOW-MRVPVSSYSA-N 1 0 150.225 1.361 40 0 ADABRO C[C@@H]([NH3+])CN1CC[C@@H]2CCCC[C@@H]2C1 37506293 168362285 /nfs/dbraw/zinc/36/22/85/168362285.db2.gz QCUKLRANIOWJDT-GRYCIOLGSA-N 1 0 196.338 1.846 40 0 ADABRO C[C@@H]([NH3+])CCSC(F)(F)F 85317535 168362321 /nfs/dbraw/zinc/36/23/21/168362321.db2.gz AWVAMGGJUNXPRJ-SCSAIBSYSA-N 1 0 173.203 1.977 40 0 ADABRO C[C@@H](N)C[NH+]1CCCCCCC1 20265626 168363029 /nfs/dbraw/zinc/36/30/29/168363029.db2.gz OMZSJNSCEFMMNJ-SNVBAGLBSA-N 1 0 170.300 1.600 40 0 ADABRO C[C@@H]([NH3+])COCc1ccc(F)cc1 82529787 168363994 /nfs/dbraw/zinc/36/39/94/168363994.db2.gz QVTQHVOOUFCOTP-MRVPVSSYSA-N 1 0 183.226 1.690 40 0 ADABRO C[C@@H]([NH3+])COc1cc(F)cc(F)c1 54932830 168364088 /nfs/dbraw/zinc/36/40/88/168364088.db2.gz GQEPIMQVKJUNHJ-ZCFIWIBFSA-N 1 0 187.189 1.691 40 0 ADABRO C[C@@H]([NH3+])C[C@@H](C)C(F)(F)F 44411013 168364132 /nfs/dbraw/zinc/36/41/32/168364132.db2.gz GDHXRQSDQMINEY-RFZPGFLSSA-N 1 0 155.163 1.922 40 0 in-vitro ADABRO C[C@@H]([NH3+])COCc1ccccc1F 69283538 168364660 /nfs/dbraw/zinc/36/46/60/168364660.db2.gz VCSRCBNGPFJNPR-MRVPVSSYSA-N 1 0 183.226 1.690 40 0 ADABRO C[C@@H]([NH3+])Cc1cccc2c1OCC2 107336503 168365084 /nfs/dbraw/zinc/36/50/84/168365084.db2.gz FVHLRYWNSYCTAK-MRVPVSSYSA-N 1 0 177.247 1.511 40 0 in-vitro ADABRO C[C@@H]([NH3+])Cc1cnc2ccccn12 74308573 168366011 /nfs/dbraw/zinc/36/60/11/168366011.db2.gz JNELVNXLQSUDEE-MRVPVSSYSA-N 1 0 175.235 1.224 40 0 ADABRO C[C@@H]([NH3+])Cc1cncc(F)c1 87934679 168366072 /nfs/dbraw/zinc/36/60/72/168366072.db2.gz YVEZLFZRDMKADG-ZCFIWIBFSA-N 1 0 154.188 1.110 40 0 ADABRO C[C@@H]([NH3+])Cc1cscn1 11595427 168366530 /nfs/dbraw/zinc/36/65/30/168366530.db2.gz RKNNJLTYXPPQQK-RXMQYKEDSA-N 1 0 142.227 1.033 40 0 ADABRO C[C@@H]([NH3+])Cc1cnn2ccccc12 90398007 168366778 /nfs/dbraw/zinc/36/67/78/168366778.db2.gz HKRHUPVUEYNNBW-MRVPVSSYSA-N 1 0 175.235 1.224 40 0 ADABRO C[C@@H]([NH3+])[C@@H]1CC1(C)C 83591524 168366804 /nfs/dbraw/zinc/36/68/04/168366804.db2.gz QQSDGHPFTKPPDJ-RITPCOANSA-N 1 0 113.204 1.380 40 0 ADABRO C[C@@H]([NH3+])[C@H]1Cc2ccccc2O1 3994865 168367517 /nfs/dbraw/zinc/36/75/17/168367517.db2.gz SNOAYFXWANUNRY-GMSGAONNSA-N 1 0 163.220 1.337 40 0 ADABRO C[C@@H]([NH3+])c1c2c(c[nH]c1=O)CCCC2 72226578 168367634 /nfs/dbraw/zinc/36/76/34/168367634.db2.gz SYTPLXBFRHFMTM-SSDOTTSWSA-N 1 0 192.262 1.273 40 0 ADABRO C[C@@H]([NH3+])[C@@H]1Cc2ccccc2O1 13918175 168368015 /nfs/dbraw/zinc/36/80/15/168368015.db2.gz SNOAYFXWANUNRY-XCBNKYQSSA-N 1 0 163.220 1.337 40 0 ADABRO C[C@@H]([NH3+])[C@H]1C[C@@H]1c1ccco1 20594484 168368433 /nfs/dbraw/zinc/36/84/33/168368433.db2.gz LVWQLOMGIDANMN-PRJMDXOYSA-N 1 0 151.209 1.730 40 0 ADABRO C[C@@H]([NH3+])[C@H]1CC1(C)C 83591528 168368456 /nfs/dbraw/zinc/36/84/56/168368456.db2.gz QQSDGHPFTKPPDJ-PHDIDXHHSA-N 1 0 113.204 1.380 40 0 ADABRO C[C@@H]([NH3+])[Si](C)(C)c1ccccc1 195783908 168368799 /nfs/dbraw/zinc/36/87/99/168368799.db2.gz WODVJYXJQXLDPF-VIFPVBQESA-N 1 0 179.339 1.488 40 0 ADABRO C[C@@H]([NH3+])[C@@H]1C[C@@H]1c1ccco1 20594482 168368834 /nfs/dbraw/zinc/36/88/34/168368834.db2.gz LVWQLOMGIDANMN-CSMHCCOUSA-N 1 0 151.209 1.730 40 0 ADABRO C[C@@H]([NH3+])[C@H]1C[C@@H]1c1cccnc1 20594436 168368927 /nfs/dbraw/zinc/36/89/27/168368927.db2.gz OIUCDYSATHGHDN-SZEHBUNVSA-N 1 0 162.236 1.532 40 0 ADABRO C[C@@H]([NH3+])[C@@H]1C[C@@H]1c1cccnc1 20594434 168369023 /nfs/dbraw/zinc/36/90/23/168369023.db2.gz OIUCDYSATHGHDN-FKTZTGRPSA-N 1 0 162.236 1.532 40 0 ADABRO C[C@@H]([NH3+])c1ccc(N(C)C)nc1 72225148 168369395 /nfs/dbraw/zinc/36/93/95/168369395.db2.gz HOTFPNPLXOUERE-SSDOTTSWSA-N 1 0 165.240 1.167 40 0 ADABRO C[C@@H]([NH3+])c1cc[nH]c1 78405736 168369423 /nfs/dbraw/zinc/36/94/23/168369423.db2.gz RFBQAWJJJXBCSN-RXMQYKEDSA-N 1 0 110.160 1.034 40 0 in-vitro ADABRO C[C@@H]([NH3+])c1cc2c([nH]c1=O)CCCC2 72226565 168369545 /nfs/dbraw/zinc/36/95/45/168369545.db2.gz HBRVQMOVCIUOKU-SSDOTTSWSA-N 1 0 192.262 1.273 40 0 ADABRO C[C@@H]([NH3+])c1ccc2nccn2c1 82850306 168369556 /nfs/dbraw/zinc/36/95/56/168369556.db2.gz KMGKBGKIVPXGBN-SSDOTTSWSA-N 1 0 161.208 1.354 40 0 ADABRO C[C@@H]([NH3+])c1ccc2ncncc2c1 32914886 168369640 /nfs/dbraw/zinc/36/96/40/168369640.db2.gz JWSQHNZTPPGHRR-SSDOTTSWSA-N 1 0 173.219 1.650 40 0 ADABRO C[C@@H]([NH3+])c1ccc2c(cnn2C)c1 36533351 168369800 /nfs/dbraw/zinc/36/98/00/168369800.db2.gz ORRCLQXYFMBRMV-SSDOTTSWSA-N 1 0 175.235 1.593 40 0 ADABRO C[C@@H]([NH3+])c1ccc2c[nH]nc2c1 36533339 168369866 /nfs/dbraw/zinc/36/98/66/168369866.db2.gz ISICSULKCIQDTI-ZCFIWIBFSA-N 1 0 161.208 1.583 40 0 ADABRO C[C@@H]([NH3+])c1ccc2cn(C)nc2c1 36533366 168370083 /nfs/dbraw/zinc/37/00/83/168370083.db2.gz DCZVEEJJRQFVBS-SSDOTTSWSA-N 1 0 175.235 1.593 40 0 ADABRO C[C@@H]([NH3+])c1ccc(C(C)(C)C)[nH]c1=O 82672054 168370146 /nfs/dbraw/zinc/37/01/46/168370146.db2.gz SBJCIYWNGFNAND-SSDOTTSWSA-N 1 0 194.278 1.692 40 0 ADABRO C[C@@H]([NH3+])c1ccc(C2CC2)[nH]c1=O 72226584 168370174 /nfs/dbraw/zinc/37/01/74/168370174.db2.gz SPIVHLWBHPRQTD-ZCFIWIBFSA-N 1 0 178.235 1.272 40 0 ADABRO C[C@@H]([NH3+])c1cc(F)cc2c1NC(=O)C2 58101082 168370537 /nfs/dbraw/zinc/37/05/37/168370537.db2.gz CNTDBVSBGIHYEM-RXMQYKEDSA-N 1 0 194.209 1.340 40 0 ADABRO C[C@@H]([NH3+])c1ccc(=S)[nH]c1 72225680 168370569 /nfs/dbraw/zinc/37/05/69/168370569.db2.gz UOTTZSINZTVUKM-RXMQYKEDSA-N 1 0 154.238 1.390 40 0 ADABRO C[C@@H]([NH3+])c1ccc(NC2CC2)nc1 72225703 168370583 /nfs/dbraw/zinc/37/05/83/168370583.db2.gz DDVCMPXSBYAQBW-SSDOTTSWSA-N 1 0 177.251 1.676 40 0 ADABRO C[C@@H]([NH3+])c1ccc2nn(C)cc2c1 36533362 168370587 /nfs/dbraw/zinc/37/05/87/168370587.db2.gz AIOMULAQVQUIAG-SSDOTTSWSA-N 1 0 175.235 1.593 40 0 ADABRO C[C@@H]([NH3+])c1ccc2cnn(C)c2c1 36533347 168370750 /nfs/dbraw/zinc/37/07/50/168370750.db2.gz XGALVTPNDQHOPD-SSDOTTSWSA-N 1 0 175.235 1.593 40 0 ADABRO C[C@@H]([NH3+])c1ccc2n[nH]cc2c1 36533335 168370948 /nfs/dbraw/zinc/37/09/48/168370948.db2.gz XAOQGHCTRDZPSK-ZCFIWIBFSA-N 1 0 161.208 1.583 40 0 in-vitro ADABRO C[C@@H]([NH3+])c1ccc(N2CCCC2)nc1 72225435 168371153 /nfs/dbraw/zinc/37/11/53/168371153.db2.gz UONURUKGUNFHGT-SECBINFHSA-N 1 0 191.278 1.702 40 0 ADABRO C[C@@H]([NH3+])c1nnc(C(C)(C)C)[nH]1 61843949 168371338 /nfs/dbraw/zinc/37/13/38/168371338.db2.gz GBSOOANSSAAEHT-RXMQYKEDSA-N 1 0 168.244 1.122 40 0 ADABRO C[C@@H]([NH3+])c1cccc2nn(C)cc12 36533358 168371358 /nfs/dbraw/zinc/37/13/58/168371358.db2.gz SPNFRJLXHASAQJ-SSDOTTSWSA-N 1 0 175.235 1.593 40 0 ADABRO C[C@@H]([NH3+])c1cccc2cnn(C)c12 36533354 168371687 /nfs/dbraw/zinc/37/16/87/168371687.db2.gz AQCZTWFEVFCXGT-SSDOTTSWSA-N 1 0 175.235 1.593 40 0 ADABRO C[C@@H]([NH3+])c1cnc(C(F)(F)F)nc1 82896082 168371719 /nfs/dbraw/zinc/37/17/19/168371719.db2.gz NMFKACMVCRUBJJ-SCSAIBSYSA-N 1 0 191.156 1.515 40 0 ADABRO C[C@@H]([NH3+])c1cnc(Cl)nc1 231366061 168371894 /nfs/dbraw/zinc/37/18/94/168371894.db2.gz IIPPNGGHPWLUHP-SCSAIBSYSA-N 1 0 157.604 1.150 40 0 ADABRO C[C@@H]([NH3+])c1cccc2c[nH]nc12 36533343 168372098 /nfs/dbraw/zinc/37/20/98/168372098.db2.gz HCYNVWJCCNTOAB-ZCFIWIBFSA-N 1 0 161.208 1.583 40 0 ADABRO C[C@@H]([NH3+])c1cccnc1Cl 83427505 168372121 /nfs/dbraw/zinc/37/21/21/168372121.db2.gz KRRJPKWZJVRTPE-RXMQYKEDSA-N 1 0 156.616 1.755 40 0 ADABRO C[C@@H]([NH3+])c1nc(-c2ccco2)n[nH]1 61843879 168372200 /nfs/dbraw/zinc/37/22/00/168372200.db2.gz CUDAANMBXSCSCA-RXMQYKEDSA-N 1 0 178.195 1.084 40 0 ADABRO C[C@@H]([NH3+])c1cccc2n[nH]cc12 36533331 168372206 /nfs/dbraw/zinc/37/22/06/168372206.db2.gz PZHSBPNNDBCETB-ZCFIWIBFSA-N 1 0 161.208 1.583 40 0 in-vitro ADABRO C[C@@H]([NH3+])c1cccc2cn(C)nc12 36533370 168372312 /nfs/dbraw/zinc/37/23/12/168372312.db2.gz KLHFTTBZNKKZAM-SSDOTTSWSA-N 1 0 175.235 1.593 40 0 ADABRO C[C@@H]([NH3+])c1cn(C)nc1C(F)(F)F 83278620 168372327 /nfs/dbraw/zinc/37/23/27/168372327.db2.gz SLISFWBXBTXTNP-SCSAIBSYSA-N 1 0 193.172 1.459 40 0 ADABRO C[C@@H]([NH3+])c1ccn2ccnc2c1 82850309 168372495 /nfs/dbraw/zinc/37/24/95/168372495.db2.gz HETZXXVYMNMXOD-SSDOTTSWSA-N 1 0 161.208 1.354 40 0 ADABRO C[C@@H]([NH3+])c1cccc2c1cnn2C 30677995 168372652 /nfs/dbraw/zinc/37/26/52/168372652.db2.gz CRBQSTNFFQGRTO-SSDOTTSWSA-N 1 0 175.235 1.593 40 0 ADABRO C[C@@H]([NH3+])c1nnc(-c2ccccc2)[nH]1 42013528 168372681 /nfs/dbraw/zinc/37/26/81/168372681.db2.gz JYQNJLRKKJLZMX-SSDOTTSWSA-N 1 0 188.234 1.491 40 0 ADABRO C[C@@H]([NH3+])c1ncc(C(F)(F)F)cn1 95762480 168374718 /nfs/dbraw/zinc/37/47/18/168374718.db2.gz WSMHQFGEMUSHBN-SCSAIBSYSA-N 1 0 191.156 1.515 40 0 ADABRO C[C@@H]([NH3+])c1ncccc1Cl 75085135 168374820 /nfs/dbraw/zinc/37/48/20/168374820.db2.gz LQNYOSWQUKAKNL-RXMQYKEDSA-N 1 0 156.616 1.755 40 0 ADABRO C[C@@H]([NH3+])c1noc(-c2ccccc2)n1 41052256 168375268 /nfs/dbraw/zinc/37/52/68/168375268.db2.gz QYGCRZARFUVKLC-SSDOTTSWSA-N 1 0 189.218 1.756 40 0 in-vitro ADABRO C[C@@H]([NH2+]CC(C)(C)O)c1ccccn1 37692318 168378360 /nfs/dbraw/zinc/37/83/60/168378360.db2.gz CNTHWSVNLQWCKW-SECBINFHSA-N 1 0 194.278 1.503 40 0 ADABRO C[C@@H]([NH2+]CC(C)(C)O)c1ccncc1 37692316 168378478 /nfs/dbraw/zinc/37/84/78/168378478.db2.gz XHFMVYMSHVMJLY-SECBINFHSA-N 1 0 194.278 1.503 40 0 ADABRO C[C@@H]([NH2+]C1CC1)c1cnccn1 70024344 168378519 /nfs/dbraw/zinc/37/85/19/168378519.db2.gz YALHAMIDHHOUIO-SSDOTTSWSA-N 1 0 163.224 1.290 40 0 ADABRO C[C@@H]([NH2+]C1CC1)C(=O)NC(C)(C)C 20315294 168378793 /nfs/dbraw/zinc/37/87/93/168378793.db2.gz JYJLCMOGZVTUFN-SSDOTTSWSA-N 1 0 184.283 1.042 40 0 ADABRO C[C@@H]([NH2+]C1CC1)c1cnn(C)c1 44494178 168379077 /nfs/dbraw/zinc/37/90/77/168379077.db2.gz NCLCHHYODZXHBL-SSDOTTSWSA-N 1 0 165.240 1.233 40 0 ADABRO C[C@@H]([NH2+]C1CC1)c1nccs1 41061797 168379524 /nfs/dbraw/zinc/37/95/24/168379524.db2.gz QNJKXOYNQSFSJR-ZCFIWIBFSA-N 1 0 168.265 1.956 40 0 ADABRO C[C@@H]([NH2+]CCO)c1cccc(Cl)c1 20596935 168380302 /nfs/dbraw/zinc/38/03/02/168380302.db2.gz YNHSNBGZZGPSRN-MRVPVSSYSA-N 1 0 199.681 1.983 40 0 ADABRO C[C@@H]([NH2+]CCO)c1ccc(F)cc1 20360727 168380547 /nfs/dbraw/zinc/38/05/47/168380547.db2.gz CSVQGDSSGYJZSP-MRVPVSSYSA-N 1 0 183.226 1.469 40 0 ADABRO C[C@@H]([NH2+]CCCO)C1CCCCC1 37236463 168380798 /nfs/dbraw/zinc/38/07/98/168380798.db2.gz AUMRFMCPUSSUHZ-SNVBAGLBSA-N 1 0 185.311 1.927 40 0 ADABRO C[C@@H]([NH2+]CC(N)=O)C1CCCCC1 37183920 168380813 /nfs/dbraw/zinc/38/08/13/168380813.db2.gz HDRLUDIDDCVOHX-MRVPVSSYSA-N 1 0 184.283 1.030 40 0 ADABRO C[C@@H]([NH2+]CCN1CCCCC1)C1CC1 42225977 168381427 /nfs/dbraw/zinc/38/14/27/168381427.db2.gz GQEDMDKBMNELON-LLVKDONJSA-N 1 0 196.338 1.860 40 0 ADABRO 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C[C@@H](O)C[NH2+]Cc1cccc(F)c1 35111394 168395388 /nfs/dbraw/zinc/39/53/88/168395388.db2.gz VAMIDKOYBCGMHO-MRVPVSSYSA-N 1 0 183.226 1.296 40 0 ADABRO C[C@@H](O)C[NH2+]Cc1ccccc1Cl 8535106 168395431 /nfs/dbraw/zinc/39/54/31/168395431.db2.gz XNTCJVGYFWBECT-MRVPVSSYSA-N 1 0 199.681 1.810 40 0 ADABRO C[C@@H](O)C[NH2+]Cc1cccs1 16576472 168395468 /nfs/dbraw/zinc/39/54/68/168395468.db2.gz HFDUZOWOEKNEHM-SSDOTTSWSA-N 1 0 171.265 1.219 40 0 ADABRO C[C@@H](O)C[NH2+][C@H](C)C1CCCCC1 37257779 168395557 /nfs/dbraw/zinc/39/55/57/168395557.db2.gz FEPYGTPGGGAFLH-NXEZZACHSA-N 1 0 185.311 1.926 40 0 ADABRO C[C@@H](O)C[NH2+]Cc1cccc(Cl)c1 8535093 168395850 /nfs/dbraw/zinc/39/58/50/168395850.db2.gz GEMJSXWHUQHBSI-MRVPVSSYSA-N 1 0 199.681 1.810 40 0 ADABRO C[C@@H](O)C[NH2+]Cc1ccsc1 7524999 168396605 /nfs/dbraw/zinc/39/66/05/168396605.db2.gz BYPIMGZLSKQIJM-SSDOTTSWSA-N 1 0 171.265 1.219 40 0 ADABRO C[C@@H](O)[C@@H]([NH3+])c1ccc(Cl)cc1 41203358 168396945 /nfs/dbraw/zinc/39/69/45/168396945.db2.gz 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1 0 199.338 1.981 40 0 ADABRO C[C@@H]1C[C@]1(C[NH3+])[C@@H](O)c1cccs1 216575356 168479438 /nfs/dbraw/zinc/47/94/38/168479438.db2.gz YEPZMFNTPLXJLU-FKTZTGRPSA-N 1 0 197.303 1.766 40 0 ADABRO C[C@@H]1C[C@]1(C[NH3+])[C@@H](O)C(C)(C)C 216575540 168479836 /nfs/dbraw/zinc/47/98/36/168479836.db2.gz XICQKXJSAOTJBP-KHQFGBGNSA-N 1 0 171.284 1.378 40 0 ADABRO C[C@@H]1[NH+]=C(N(C)C)S[C@@H]1C 5534569 168480358 /nfs/dbraw/zinc/48/03/58/168480358.db2.gz VAWPWVLQCZLBPV-NTSWFWBYSA-N 1 0 158.270 1.428 40 0 ADABRO C[C@@H]1O[C@@H]2CCC[C@H](C[NH3+])[C@@H]2[C@@H]1C 252548566 168489641 /nfs/dbraw/zinc/48/96/41/168489641.db2.gz QDBWFMZXERFULK-QGKZMRNZSA-N 1 0 183.295 1.785 40 0 ADABRO C[C@@H]1O[C@@H]2CCC[C@H]([NH3+])[C@@H]2[C@H]1C 242495914 168489846 /nfs/dbraw/zinc/48/98/46/168489846.db2.gz GSNRMYDYXAEGKD-WLRJLXCNSA-N 1 0 169.268 1.537 40 0 ADABRO C[C@@H]1[C@@H](NC(N)=[NH2+])CCC[C@H]1C 245285212 168490266 /nfs/dbraw/zinc/49/02/66/168490266.db2.gz WKZQSPQMDKGHLK-CSMHCCOUSA-N 1 0 169.272 1.294 40 0 ADABRO C[C@@H]1SC(N(C)C)=[NH+][C@@H]1C 5530656 168491130 /nfs/dbraw/zinc/49/11/30/168491130.db2.gz VAWPWVLQCZLBPV-RITPCOANSA-N 1 0 158.270 1.428 40 0 ADABRO C[C@@]([NH3+])(CO)c1c(F)cccc1F 38124530 168496851 /nfs/dbraw/zinc/49/68/51/168496851.db2.gz JKINSVNATQTCGM-SECBINFHSA-N 1 0 187.189 1.131 40 0 ADABRO C[C@@](O)(C1CC1)[C@H]1CCCC[NH2+]1 69842558 168497063 /nfs/dbraw/zinc/49/70/63/168497063.db2.gz PDDYDSMKBKSLTH-NXEZZACHSA-N 1 0 169.268 1.290 40 0 ADABRO C[C@@]1(c2cccnc2)CC[NH2+]C1 51955152 168504401 /nfs/dbraw/zinc/50/44/01/168504401.db2.gz JXJNVJSWGSVGDP-SNVBAGLBSA-N 1 0 162.236 1.333 40 0 in-vitro ADABRO C[C@@]1(c2ccccc2)CC(C[NH3+])=NO1 222550983 168504588 /nfs/dbraw/zinc/50/45/88/168504588.db2.gz XQDPMMFGFJVTMJ-NSHDSACASA-N 1 0 190.246 1.637 40 0 ADABRO C[C@@]1(c2ccccc2)C[C@@H]1C[NH3+] 54587955 168504600 /nfs/dbraw/zinc/50/46/00/168504600.db2.gz LSEHUZRRZVGAOE-MNOVXSKESA-N 1 0 161.248 1.923 40 0 ADABRO C[C@@]1(c2ccsc2)CC[NH2+]C1 51955221 168504939 /nfs/dbraw/zinc/50/49/39/168504939.db2.gz IBEBPSSZUXEWEC-SECBINFHSA-N 1 0 167.277 1.999 40 0 ADABRO C[C@H](C(=O)NC1CC1)[C@H]1CCCC[NH2+]1 217524031 168512657 /nfs/dbraw/zinc/51/26/57/168512657.db2.gz ONWBINBGJPKFLM-WCBMZHEXSA-N 1 0 196.294 1.043 40 0 ADABRO C[C@H](CC(=O)N(C)C)C1CC[NH2+]CC1 72208255 168521291 /nfs/dbraw/zinc/52/12/91/168521291.db2.gz OIMDXTFFZJRPLF-SECBINFHSA-N 1 0 198.310 1.100 40 0 ADABRO C[C@H](CC[NH3+])O[C@H]1CCCCO1 98095443 168524511 /nfs/dbraw/zinc/52/45/11/168524511.db2.gz OUADMFJDYBGBDY-BDAKNGLRSA-N 1 0 173.256 1.267 40 0 ADABRO C[C@H](C[NH+](C)C)c1ccccn1 5929871 168527389 /nfs/dbraw/zinc/52/73/89/168527389.db2.gz VSQUVYKQVACQSC-SECBINFHSA-N 1 0 164.252 1.747 40 0 ADABRO C[C@H](C[NH3+])COCC1CC1 36679188 168530643 /nfs/dbraw/zinc/53/06/43/168530643.db2.gz JKSLRAMCOGLZCR-SSDOTTSWSA-N 1 0 143.230 1.008 40 0 ADABRO C[C@H](C[NH3+])Oc1cc(F)cc(F)c1 54932531 168530834 /nfs/dbraw/zinc/53/08/34/168530834.db2.gz KCEUNSVESUZARK-ZCFIWIBFSA-N 1 0 187.189 1.691 40 0 ADABRO C[C@H](C[NH3+])Oc1ccc(F)c(F)c1 43514476 168531262 /nfs/dbraw/zinc/53/12/62/168531262.db2.gz MHZVFWJXFLKMDT-ZCFIWIBFSA-N 1 0 187.189 1.691 40 0 ADABRO C[C@H](C[NH3+])Cc1cccc(F)c1 52946724 168531281 /nfs/dbraw/zinc/53/12/81/168531281.db2.gz POYQZBWBHFGPRI-QMMMGPOBSA-N 1 0 167.227 1.963 40 0 ADABRO C[C@H](C[NH3+])c1ccccc1N 5929874 168532586 /nfs/dbraw/zinc/53/25/86/168532586.db2.gz TVPSYCMJPAGFIT-SSDOTTSWSA-N 1 0 150.225 1.331 40 0 ADABRO C[C@H](CO)CC1CCC([NH3+])CC1 217777573 168536156 /nfs/dbraw/zinc/53/61/56/168536156.db2.gz LDERUZNXPBYYBO-IDKOKCKLSA-N 1 0 171.284 1.522 40 0 ADABRO C[C@H](CO)[NH2+][C@H](C)C1CCCCC1 37258478 168537425 /nfs/dbraw/zinc/53/74/25/168537425.db2.gz QYZFFUCZNPBWCH-NXEZZACHSA-N 1 0 185.311 1.926 40 0 ADABRO C[C@H]([NH3+])CCC(=O)OC(C)(C)C 39209037 168546960 /nfs/dbraw/zinc/54/69/60/168546960.db2.gz WAOWMAGPPDFHBR-ZETCQYMHSA-N 1 0 173.256 1.456 40 0 ADABRO C[C@H]([NH3+])C[C@@H](C)C(F)(F)F 44411019 168548570 /nfs/dbraw/zinc/54/85/70/168548570.db2.gz GDHXRQSDQMINEY-UHNVWZDZSA-N 1 0 155.163 1.922 40 0 in-vitro ADABRO C[C@H]([NH3+])COc1ccc(F)c(F)c1 41203711 168549261 /nfs/dbraw/zinc/54/92/61/168549261.db2.gz PYPUIBOCUDTHSL-LURJTMIESA-N 1 0 187.189 1.691 40 0 ADABRO C[C@H]([NH3+])Cc1cscn1 11595431 168550388 /nfs/dbraw/zinc/55/03/88/168550388.db2.gz RKNNJLTYXPPQQK-YFKPBYRVSA-N 1 0 142.227 1.033 40 0 ADABRO C[C@H]([NH3+])Cc1cnn2ccccc12 90397989 168550613 /nfs/dbraw/zinc/55/06/13/168550613.db2.gz HKRHUPVUEYNNBW-QMMMGPOBSA-N 1 0 175.235 1.224 40 0 ADABRO C[C@H]([NH3+])[C@@H]1C[C@@H]1c1cccnc1 20594435 168551860 /nfs/dbraw/zinc/55/18/60/168551860.db2.gz OIUCDYSATHGHDN-UJNFCWOMSA-N 1 0 162.236 1.532 40 0 ADABRO C[C@H]([NH3+])[C@@H]1CC1(C)C 83591521 168551897 /nfs/dbraw/zinc/55/18/97/168551897.db2.gz QQSDGHPFTKPPDJ-WDSKDSINSA-N 1 0 113.204 1.380 40 0 ADABRO C[C@H]([NH3+])Cn1ncc2ccc(O)cc21 9096 168552805 /nfs/dbraw/zinc/55/28/05/168552805.db2.gz WBYHTZYHAFNBKW-ZETCQYMHSA-N 1 0 191.234 1.089 40 0 in-vivo ADABRO C[C@H]([NH3+])[C@H]1C[C@@H]1c1ccco1 20594485 168553411 /nfs/dbraw/zinc/55/34/11/168553411.db2.gz LVWQLOMGIDANMN-RNJXMRFFSA-N 1 0 151.209 1.730 40 0 ADABRO C[C@H]([NH3+])[C@H]1Cc2ccccc2O1 13918177 168553551 /nfs/dbraw/zinc/55/35/51/168553551.db2.gz SNOAYFXWANUNRY-OIBJUYFYSA-N 1 0 163.220 1.337 40 0 ADABRO C[C@H]([NH3+])c1ccc2nccn2c1 82850305 168554624 /nfs/dbraw/zinc/55/46/24/168554624.db2.gz KMGKBGKIVPXGBN-ZETCQYMHSA-N 1 0 161.208 1.354 40 0 ADABRO C[C@H]([NH3+])c1cc[nH]c1 78405732 168555562 /nfs/dbraw/zinc/55/55/62/168555562.db2.gz RFBQAWJJJXBCSN-YFKPBYRVSA-N 1 0 110.160 1.034 40 0 in-vitro ADABRO C[C@H]([NH3+])c1cnc2occc2c1 258831163 168556434 /nfs/dbraw/zinc/55/64/34/168556434.db2.gz JPHVNVKEVBYNMP-LURJTMIESA-N 1 0 162.192 1.848 40 0 ADABRO C[C@H]([NH3+])c1cccnc1Cl 83427502 168557217 /nfs/dbraw/zinc/55/72/17/168557217.db2.gz KRRJPKWZJVRTPE-YFKPBYRVSA-N 1 0 156.616 1.755 40 0 ADABRO C[C@H]([NH3+])c1cccc2c1cnn2C 30677998 168557319 /nfs/dbraw/zinc/55/73/19/168557319.db2.gz CRBQSTNFFQGRTO-ZETCQYMHSA-N 1 0 175.235 1.593 40 0 ADABRO C[C@H]([NH3+])c1cccc2cnn(C)c12 36533352 168557585 /nfs/dbraw/zinc/55/75/85/168557585.db2.gz AQCZTWFEVFCXGT-ZETCQYMHSA-N 1 0 175.235 1.593 40 0 ADABRO C[C@H]([NH2+]Cc1ccccc1)[C@@H](C)O 26897898 168568517 /nfs/dbraw/zinc/56/85/17/168568517.db2.gz LCIGJABCONSEBN-VHSXEESVSA-N 1 0 179.263 1.546 40 0 ADABRO C[C@H]([NH2+][C@@H]1CCN(C)C1)C1CC1 42544239 168568822 /nfs/dbraw/zinc/56/88/22/168568822.db2.gz OAKKPEZNKDCAHV-WCBMZHEXSA-N 1 0 168.284 1.079 40 0 ADABRO C[C@H](N[C@@H]1CC[NH2+]C1)c1nccs1 79438761 168569054 /nfs/dbraw/zinc/56/90/54/168569054.db2.gz SWDAWLOEXTVJAV-JGVFFNPUSA-N 1 0 197.307 1.156 40 0 ADABRO C[C@H]([NH2+][C@H](C)CO)c1ccccn1 35603335 168570769 /nfs/dbraw/zinc/57/07/69/168570769.db2.gz PQOYUCXVCHZHHE-BDAKNGLRSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@H](O)CC(C)(C)[C@H](C)[NH3+] 85388941 168574104 /nfs/dbraw/zinc/57/41/04/168574104.db2.gz MYCFWAVRDQBOEH-BQBZGAKWSA-N 1 0 145.246 1.131 40 0 ADABRO C[C@H](O)CC[NH2+][C@H]1CCCSC1 82994132 168575568 /nfs/dbraw/zinc/57/55/68/168575568.db2.gz OVMKXIFPMVSVGF-IUCAKERBSA-N 1 0 189.324 1.243 40 0 ADABRO C[C@H](O)CC[NH2+]C1CCSCC1 78781223 168575633 /nfs/dbraw/zinc/57/56/33/168575633.db2.gz SQECPTVXCYIZCT-QMMMGPOBSA-N 1 0 189.324 1.243 40 0 ADABRO C[C@H](O)C[NH2+][C@H](C)C1CCCCC1 37257777 168580021 /nfs/dbraw/zinc/58/00/21/168580021.db2.gz FEPYGTPGGGAFLH-VHSXEESVSA-N 1 0 185.311 1.926 40 0 ADABRO C[C@H](O)C[NH2+]C/C=C/c1ccccc1 8497567 168580082 /nfs/dbraw/zinc/58/00/82/168580082.db2.gz YDZZYFZIXGLEMT-BWNDKRECSA-N 1 0 191.274 1.670 40 0 ADABRO C[C@H](O)[C@H]([NH3+])c1ccccc1Cl 41203315 168584296 /nfs/dbraw/zinc/58/42/96/168584296.db2.gz ZASARIKEPRMRES-RCOVLWMOSA-N 1 0 185.654 1.721 40 0 ADABRO C[C@H](OC[C@H]1CCC[NH2+]C1)C1CC1 217526139 168587975 /nfs/dbraw/zinc/58/79/75/168587975.db2.gz GKLKZSPTIHOCEI-UWVGGRQHSA-N 1 0 183.295 1.801 40 0 ADABRO C[C@H](O[C@@H]1CC[NH2+]C1)c1cccnc1 242687978 168588135 /nfs/dbraw/zinc/58/81/35/168588135.db2.gz VBKLCTDGXJCAFN-GXSJLCMTSA-N 1 0 192.262 1.521 40 0 ADABRO C[C@H]1CCCN(C(=O)C(C)(C)C[NH3+])C1 44751254 168603851 /nfs/dbraw/zinc/60/38/51/168603851.db2.gz LMJAUNKCMZVVDI-VIFPVBQESA-N 1 0 198.310 1.230 40 0 ADABRO C[C@H]1CCC[C@@H](C)[N@@H+]1C 1657469 168608239 /nfs/dbraw/zinc/60/82/39/168608239.db2.gz COSHJOZVKGAYBP-OCAPTIKFSA-N 1 0 127.231 1.879 40 0 ADABRO C[C@H]1CCC[C@H](C)[NH+]1C 1657471 168610883 /nfs/dbraw/zinc/61/08/83/168610883.db2.gz COSHJOZVKGAYBP-YUMQZZPRSA-N 1 0 127.231 1.879 40 0 ADABRO C[C@H]1CCC[C@H]([NH2+]CCCO)C1 8535432 168612512 /nfs/dbraw/zinc/61/25/12/168612512.db2.gz OIVIRUKDLJZHAU-UWVGGRQHSA-N 1 0 171.284 1.537 40 0 ADABRO C[C@H]1CCC[C@H]([NH2+]CC(=O)N(C)C)C1 37114460 168613372 /nfs/dbraw/zinc/61/33/72/168613372.db2.gz NFKIJZRWGYBCKI-UWVGGRQHSA-N 1 0 198.310 1.243 40 0 ADABRO C[C@H]1CC[C@@H]([NH3+])CS1 72220278 168621899 /nfs/dbraw/zinc/62/18/99/168621899.db2.gz JANDVWWUVFSYPP-NTSWFWBYSA-N 1 0 131.244 1.229 40 0 ADABRO C[C@H]1CC[C@H](C)[C@@H]([NH3+])C1 16608572 168624120 /nfs/dbraw/zinc/62/41/20/168624120.db2.gz JDDGZKNTHGVZTQ-FXQIFTODSA-N 1 0 127.231 1.770 40 0 ADABRO C[C@H]1CCc2c(cnc3cccc[n+]23)C1 390342 168626324 /nfs/dbraw/zinc/62/63/24/168626324.db2.gz LOKKEUZRMMEBSZ-JTQLQIEISA-N 1 0 199.277 1.945 40 0 ADABRO C[C@H]1C[NH2+]C2(CCCCC2)O1 1716864 168638637 /nfs/dbraw/zinc/63/86/37/168638637.db2.gz DYUQBGBYGQALCI-QMMMGPOBSA-N 1 0 155.241 1.655 40 0 ADABRO C[C@H]1C[NH+]=C(c2ccc(O)cc2)N1 100025285 168640487 /nfs/dbraw/zinc/64/04/87/168640487.db2.gz PMBQYJGSKZZJKC-ZETCQYMHSA-N 1 0 176.219 1.131 40 0 ADABRO C[C@H]1C[NH2+]Cc2cccc(N)c2N1 34179719 168641880 /nfs/dbraw/zinc/64/18/80/168641880.db2.gz FAJHPHBADBLSHG-ZETCQYMHSA-N 1 0 177.251 1.172 40 0 ADABRO C[C@H]1C[C@H](OCC2CC2)C[NH2+]1 217865129 168662634 /nfs/dbraw/zinc/66/26/34/168662634.db2.gz RBUOGRLZUSAOTQ-CBAPKCEASA-N 1 0 155.241 1.163 40 0 ADABRO C[C@H]1C[C@H]1C([NH3+])[C@@H]1C[C@@H]1C 4974537 168662962 /nfs/dbraw/zinc/66/29/62/168662962.db2.gz CFHANYUQWLIZQR-RULNZFCNSA-N 1 0 139.242 1.626 40 0 ADABRO C[C@H]1C[C@H](O)[C@H]2CCCC[C@@H]2[NH2+]1 217396763 168662970 /nfs/dbraw/zinc/66/29/70/168662970.db2.gz JPJPPIBIZQCWDH-XKNYDFJKSA-N 1 0 169.268 1.288 40 0 ADABRO C[C@H]1C[C@]1(C[NH3+])[C@@H](O)c1ccccc1 216575212 168666324 /nfs/dbraw/zinc/66/63/24/168666324.db2.gz XVUFRRDXDHASCC-ZMLRMANQSA-N 1 0 191.274 1.705 40 0 ADABRO C[C@H]1[NH+]=C(N(C)C)S[C@@H]1C 5530749 168667503 /nfs/dbraw/zinc/66/75/03/168667503.db2.gz VAWPWVLQCZLBPV-PHDIDXHHSA-N 1 0 158.270 1.428 40 0 ADABRO C[C@H]1[NH2+]CCC12CCOCC2 51955790 168668238 /nfs/dbraw/zinc/66/82/38/168668238.db2.gz USDJJQNXOZKMCF-MRVPVSSYSA-N 1 0 155.241 1.165 40 0 in-vitro ADABRO C[C@H]1Oc2ccc(F)cc2[C@H]1[NH3+] 43633662 168673733 /nfs/dbraw/zinc/67/37/33/168673733.db2.gz TXWDZIJRNIITEM-ANLVUFKYSA-N 1 0 167.183 1.606 40 0 ADABRO C[C@](N)(C[NH3+])c1ccccc1Cl 70453415 168681795 /nfs/dbraw/zinc/68/17/95/168681795.db2.gz RLCJPZPNNWSMSS-VIFPVBQESA-N 1 0 184.670 1.473 40 0 ADABRO C[C@](O)(C1CC1)[C@@H]1CCC[NH2+]C1 84375045 168683423 /nfs/dbraw/zinc/68/34/23/168683423.db2.gz ZYQZGCRFTSXCOJ-ZJUUUORDSA-N 1 0 169.268 1.147 40 0 ADABRO C[C@]1(C2CC2)C[C@@H]1C[NH3+] 54587648 168685010 /nfs/dbraw/zinc/68/50/10/168685010.db2.gz NGRSLXNMUOAQEQ-HTQZYQBOSA-N 1 0 125.215 1.381 40 0 ADABRO C[C@]1([NH3+])CCOc2c(F)cccc21 62215609 168687558 /nfs/dbraw/zinc/68/75/58/168687558.db2.gz IHIJBZOQMZLULS-JTQLQIEISA-N 1 0 181.210 1.782 40 0 ADABRO C[C@]1([NH3+])CCOc2ccc(F)cc21 62215606 168688290 /nfs/dbraw/zinc/68/82/90/168688290.db2.gz NKRRUFHGMQHEKY-JTQLQIEISA-N 1 0 181.210 1.782 40 0 ADABRO C[C@]1(c2ccccn2)CCC[NH2+]C1 70063796 168689222 /nfs/dbraw/zinc/68/92/22/168689222.db2.gz DRDGANMTXUQXHV-NSHDSACASA-N 1 0 176.263 1.723 40 0 ADABRO C[C@]1(c2cccnc2)CC[NH2+]C1 51955150 168689660 /nfs/dbraw/zinc/68/96/60/168689660.db2.gz JXJNVJSWGSVGDP-JTQLQIEISA-N 1 0 162.236 1.333 40 0 in-vitro ADABRO C[C@]1(c2cccs2)C[C@H]1[NH3+] 52126022 168689801 /nfs/dbraw/zinc/68/98/01/168689801.db2.gz BMCXTMYSRLAMMM-SVRRBLITSA-N 1 0 153.250 1.737 40 0 ADABRO C[C@]1(c2cccs2)C[C@@H]1[NH3+] 52126020 168690231 /nfs/dbraw/zinc/69/02/31/168690231.db2.gz BMCXTMYSRLAMMM-XPUUQOCRSA-N 1 0 153.250 1.737 40 0 ADABRO C[Si](C)(C)c1c[nH+]c(NN)cc1F 196298798 168695295 /nfs/dbraw/zinc/69/52/95/168695295.db2.gz ORKNPZFELYPPFS-UHFFFAOYSA-N 1 0 199.305 1.052 40 0 ADABRO C[Si]1(C)CC[Si](C)(C)[NH2+]1 169747578 168695540 /nfs/dbraw/zinc/69/55/40/168695540.db2.gz IPKOJSMGLIKFLO-UHFFFAOYSA-N 1 0 159.381 2.000 40 0 ADABRO C[n+]1cccc(C(=S)S)c1 1744207 168696746 /nfs/dbraw/zinc/69/67/46/168696746.db2.gz CWLZVHNSIZQKQU-UHFFFAOYSA-O 1 0 170.282 1.116 40 0 ADABRO C[n+]1cccc(C(=O)c2ccccc2)c1 331424 168697410 /nfs/dbraw/zinc/69/74/10/168697410.db2.gz QYRCSCQNZOBIFU-UHFFFAOYSA-N 1 0 198.245 1.742 40 0 ADABRO C[n+]1cccc2cccc(N)c21 1707121 168697683 /nfs/dbraw/zinc/69/76/83/168697683.db2.gz VMIBGQIDWKMGRO-UHFFFAOYSA-N 1 0 159.212 1.247 40 0 ADABRO Cc1[nH]c2ccc(O)cc2c1C[NH3+] 82868923 168698892 /nfs/dbraw/zinc/69/88/92/168698892.db2.gz YCIFLORQONKBJU-UHFFFAOYSA-N 1 0 176.219 1.641 40 0 ADABRO Cc1c(Cl)cccc1C(N)=[NH2+] 1439013 168711604 /nfs/dbraw/zinc/71/16/04/168711604.db2.gz TXQHQGLSOIOATF-UHFFFAOYSA-N 1 0 168.627 1.932 40 0 ADABRO Cc1c(F)cccc1[C@H]1C[C@@H]1[NH3+] 70452846 168713318 /nfs/dbraw/zinc/71/33/18/168713318.db2.gz FCCYDTLLIYKILS-SCZZXKLOSA-N 1 0 165.211 1.949 40 0 ADABRO Cc1cc(C)c([C@H](C)[NH3+])cn1 107157447 168740245 /nfs/dbraw/zinc/74/02/45/168740245.db2.gz LKHOIHKNNSXWOH-QMMMGPOBSA-N 1 0 150.225 1.718 40 0 ADABRO Cc1cc(C)cc(CC(N)=[NH2+])c1 1437812 168743492 /nfs/dbraw/zinc/74/34/92/168743492.db2.gz PJVBSBPSXZOUEQ-UHFFFAOYSA-N 1 0 162.236 1.782 40 0 ADABRO Cc1cc(C)cc([C@H]([NH3+])CCO)c1 44233100 168745671 /nfs/dbraw/zinc/74/56/71/168745671.db2.gz FZCVXACUYYIARU-LLVKDONJSA-N 1 0 179.263 1.686 40 0 ADABRO Cc1cc(C2(C[NH3+])CCC2)no1 72220662 168748345 /nfs/dbraw/zinc/74/83/45/168748345.db2.gz SSXNKYOIUSQPIJ-UHFFFAOYSA-N 1 0 166.224 1.363 40 0 ADABRO Cc1cc(C2(C[NH3+])CCCC2)no1 72220684 168748781 /nfs/dbraw/zinc/74/87/81/168748781.db2.gz LSMYRAPWUJODLN-UHFFFAOYSA-N 1 0 180.251 1.754 40 0 ADABRO Cc1cc(C)nc([C@@H]2CC[NH2+]C2)n1 19686814 168748913 /nfs/dbraw/zinc/74/89/13/168748913.db2.gz GRSUNWDMRUUVHM-SECBINFHSA-N 1 0 177.251 1.170 40 0 ADABRO Cc1cc(C[NH3+])ccc1OC1COC1 96526652 168753677 /nfs/dbraw/zinc/75/36/77/168753677.db2.gz MJLGLDWWBMQFEY-UHFFFAOYSA-N 1 0 193.246 1.231 40 0 ADABRO Cc1cc(C[NH3+])cnc1NC1CC1 72222762 168754535 /nfs/dbraw/zinc/75/45/35/168754535.db2.gz OXFPBEMSUJZVMU-UHFFFAOYSA-N 1 0 177.251 1.423 40 0 ADABRO Cc1cc(C[NH3+])cnc1NC(C)C 72221960 168754791 /nfs/dbraw/zinc/75/47/91/168754791.db2.gz DTJUJJBIFUFXLI-UHFFFAOYSA-N 1 0 179.267 1.669 40 0 ADABRO Cc1cc(C[NH3+])cn1C(C)C 223749530 168755229 /nfs/dbraw/zinc/75/52/29/168755229.db2.gz STFPHDZDLXODIN-UHFFFAOYSA-N 1 0 152.241 1.836 40 0 ADABRO Cc1cc(Cl)c[nH+]c1NN 104569058 168760620 /nfs/dbraw/zinc/76/06/20/168760620.db2.gz BDFULQQXQMXDOY-UHFFFAOYSA-N 1 0 157.604 1.329 40 0 ADABRO Cc1cc(F)ccc1C[NH2+][C@H](C)CO 50569314 168762201 /nfs/dbraw/zinc/76/22/01/168762201.db2.gz CLIUGNXWJUUZIJ-SECBINFHSA-N 1 0 197.253 1.605 40 0 ADABRO Cc1cc(F)ccc1[C@@H]1C[C@H]1[NH3+] 50568876 168762323 /nfs/dbraw/zinc/76/23/23/168762323.db2.gz JZFHHVZMVUZUGB-VHSXEESVSA-N 1 0 165.211 1.949 40 0 ADABRO Cc1cc(F)ccc1[C@H]1C[C@@H]1[NH3+] 50568875 168762703 /nfs/dbraw/zinc/76/27/03/168762703.db2.gz JZFHHVZMVUZUGB-ZJUUUORDSA-N 1 0 165.211 1.949 40 0 ADABRO Cc1cc(N(C)C)ncc1[C@@H](C)[NH3+] 72223110 168763752 /nfs/dbraw/zinc/76/37/52/168763752.db2.gz FKUJNGMHCNXRJP-MRVPVSSYSA-N 1 0 179.267 1.476 40 0 ADABRO Cc1cc(N(C)C)ncc1[C@H](C)[NH3+] 72223111 168764907 /nfs/dbraw/zinc/76/49/07/168764907.db2.gz FKUJNGMHCNXRJP-QMMMGPOBSA-N 1 0 179.267 1.476 40 0 ADABRO Cc1cc(=O)[nH]cc1[C@@H]1CCCC[NH2+]1 72218152 168775851 /nfs/dbraw/zinc/77/58/51/168775851.db2.gz CIPBBSUYGYRBKZ-JTQLQIEISA-N 1 0 192.262 1.910 40 0 ADABRO Cc1cc(=S)[nH]cc1[C@H](C)[NH3+] 72223790 168777286 /nfs/dbraw/zinc/77/72/86/168777286.db2.gz NUBQAORTJWHWFO-LURJTMIESA-N 1 0 168.265 1.698 40 0 ADABRO Cc1cc([C@@H]([NH3+])CCO)ccc1F 44233466 168779810 /nfs/dbraw/zinc/77/98/10/168779810.db2.gz RJYCYJFOKKJHEE-JTQLQIEISA-N 1 0 183.226 1.516 40 0 ADABRO Cc1cc([C@H](C)[NH3+])c[nH]c1=O 72222720 168781552 /nfs/dbraw/zinc/78/15/52/168781552.db2.gz UUBQTANFUVDXIP-LURJTMIESA-N 1 0 152.197 1.115 40 0 ADABRO Cc1cc([C@H]2CCC[NH2+]2)n(C)n1 12397584 168782968 /nfs/dbraw/zinc/78/29/68/168782968.db2.gz SIEUUDQWIKILAE-MRVPVSSYSA-N 1 0 165.240 1.153 40 0 ADABRO Cc1cc([C@H]2CCC[NH2+]2)cnc1N 72218423 168783840 /nfs/dbraw/zinc/78/38/40/168783840.db2.gz FMXZDJQFKCGSQK-SECBINFHSA-N 1 0 177.251 1.397 40 0 ADABRO Cc1cc2ccc(C[NH3+])cc2[nH]1 80441212 168790360 /nfs/dbraw/zinc/79/03/60/168790360.db2.gz XFDJTZHMJBBKHD-UHFFFAOYSA-N 1 0 160.220 1.935 40 0 ADABRO Cc1ccc(C)c(C[NH2+][C@@H](C)CO)c1 49256724 168803990 /nfs/dbraw/zinc/80/39/90/168803990.db2.gz DBDLSGIDSLPGKZ-NSHDSACASA-N 1 0 193.290 1.774 40 0 ADABRO Cc1ccc(C)c(C[NH2+]CCO)c1 42210059 168804239 /nfs/dbraw/zinc/80/42/39/168804239.db2.gz FXIVNKDEUHITNZ-UHFFFAOYSA-N 1 0 179.263 1.385 40 0 ADABRO Cc1ccc(C)c(CC(N)=[NH2+])c1 1437805 168804263 /nfs/dbraw/zinc/80/42/63/168804263.db2.gz VLLICFQUTUMOSR-UHFFFAOYSA-N 1 0 162.236 1.782 40 0 ADABRO Cc1ccc(C)c(C(N)=[NH2+])c1 1437799 168804347 /nfs/dbraw/zinc/80/43/47/168804347.db2.gz LULANWSXJKQAGT-UHFFFAOYSA-N 1 0 148.209 1.588 40 0 ADABRO Cc1ccc(C)c(C[NH2+][C@H](C)CO)c1 49256726 168804424 /nfs/dbraw/zinc/80/44/24/168804424.db2.gz DBDLSGIDSLPGKZ-LLVKDONJSA-N 1 0 193.290 1.774 40 0 ADABRO Cc1ccc(C)c(C2C[NH2+]C2)c1 71495670 168804448 /nfs/dbraw/zinc/80/44/48/168804448.db2.gz SRKKLZUHZFDJGD-UHFFFAOYSA-N 1 0 161.248 1.990 40 0 ADABRO Cc1ccc(C)c(OCC(N)=[NH2+])c1 19508575 168804970 /nfs/dbraw/zinc/80/49/70/168804970.db2.gz COROZCIGHLWARD-UHFFFAOYSA-N 1 0 178.235 1.618 40 0 ADABRO Cc1ccc(C2C[NH2+]C2)c(C)c1 71495671 168807945 /nfs/dbraw/zinc/80/79/45/168807945.db2.gz UATUVSNMDFXSSI-UHFFFAOYSA-N 1 0 161.248 1.990 40 0 ADABRO Cc1ccc(C2=CC[NH2+]CC2)o1 13564834 168808297 /nfs/dbraw/zinc/80/82/97/168808297.db2.gz DZUCVSLEEGYDLO-UHFFFAOYSA-N 1 0 163.220 1.965 40 0 ADABRO Cc1ccc(C2C[NH2+]C2)nc1 222945230 168808639 /nfs/dbraw/zinc/80/86/39/168808639.db2.gz XDWYXVQMSQSTQT-UHFFFAOYSA-N 1 0 148.209 1.077 40 0 in-vitro ADABRO Cc1ccc(C2([NH3+])CCOCC2)cc1 37382631 168808665 /nfs/dbraw/zinc/80/86/65/168808665.db2.gz VQBACVGYEHCTDU-UHFFFAOYSA-N 1 0 191.274 1.959 40 0 ADABRO Cc1ccc(CC[NH3+])cc1F 39088526 168810594 /nfs/dbraw/zinc/81/05/94/168810594.db2.gz WTQAMTKOJSEDDW-UHFFFAOYSA-N 1 0 153.200 1.635 40 0 ADABRO Cc1ccc(CN2CC[NH2+]C[C@@H]2C)o1 54373913 168811250 /nfs/dbraw/zinc/81/12/50/168811250.db2.gz DSUCHOUDUARTPL-VIFPVBQESA-N 1 0 194.278 1.382 40 0 ADABRO Cc1ccc(C[NH3+])n1C(C)C 78405641 168811371 /nfs/dbraw/zinc/81/13/71/168811371.db2.gz OXEASERCEBFULO-UHFFFAOYSA-N 1 0 152.241 1.836 40 0 ADABRO Cc1ccc(CN2CC[NH2+]C[C@H]2C)o1 54373916 168811378 /nfs/dbraw/zinc/81/13/78/168811378.db2.gz DSUCHOUDUARTPL-SECBINFHSA-N 1 0 194.278 1.382 40 0 ADABRO Cc1ccc(C[NH2+]C2CC2)n1C 226018983 168813179 /nfs/dbraw/zinc/81/31/79/168813179.db2.gz GJCRSONGOYNLRT-UHFFFAOYSA-N 1 0 164.252 1.586 40 0 ADABRO Cc1ccc(C[NH2+]C(C)C)[nH]1 226018685 168815088 /nfs/dbraw/zinc/81/50/88/168815088.db2.gz DPIKXESMZYPWEX-UHFFFAOYSA-N 1 0 152.241 1.821 40 0 ADABRO Cc1ccc(CO[C@@H](C)C[NH3+])cc1 74494671 168815278 /nfs/dbraw/zinc/81/52/78/168815278.db2.gz JQCXZJRYSNRBRN-JTQLQIEISA-N 1 0 179.263 1.859 40 0 ADABRO Cc1ccc(C[C@@H](C[NH3+])CO)cc1C 37169372 168816103 /nfs/dbraw/zinc/81/61/03/168816103.db2.gz IQLORXWJLNLHAG-LBPRGKRZSA-N 1 0 193.290 1.413 40 0 ADABRO Cc1ccc(C[C@H](C[NH3+])CO)cc1C 37169373 168817980 /nfs/dbraw/zinc/81/79/80/168817980.db2.gz IQLORXWJLNLHAG-GFCCVEGCSA-N 1 0 193.290 1.413 40 0 ADABRO Cc1ccc(F)cc1[C@@H]([NH3+])CCO 44233508 168820020 /nfs/dbraw/zinc/82/00/20/168820020.db2.gz JWCDWPRUBSNVAJ-JTQLQIEISA-N 1 0 183.226 1.516 40 0 ADABRO Cc1ccc(N2C(=O)[C@H]([NH3+])[C@H]2C)cc1 225775817 168824168 /nfs/dbraw/zinc/82/41/68/168824168.db2.gz IJHDCQFWKUTZSO-PSASIEDQSA-N 1 0 190.246 1.057 40 0 ADABRO Cc1ccc(NC[C@@H](C)[NH3+])cc1 84427876 168825156 /nfs/dbraw/zinc/82/51/56/168825156.db2.gz XFCBINWWEPTDKB-SECBINFHSA-N 1 0 164.252 1.754 40 0 ADABRO Cc1ccc(NCC[NH3+])c(F)c1 79421400 168826014 /nfs/dbraw/zinc/82/60/14/168826014.db2.gz UJMJMGCZKMWFCX-UHFFFAOYSA-N 1 0 168.215 1.505 40 0 ADABRO Cc1ccc(OC2CC([NH3+])C2)cc1 85520418 168829992 /nfs/dbraw/zinc/82/99/92/168829992.db2.gz YMNVFTIVKLYQAI-UHFFFAOYSA-N 1 0 177.247 1.864 40 0 ADABRO Cc1ccc(OCC(N)=[NH2+])c(C)c1 19484541 168830000 /nfs/dbraw/zinc/83/00/00/168830000.db2.gz PAKKMOKQJVTIGQ-UHFFFAOYSA-N 1 0 178.235 1.618 40 0 ADABRO Cc1ccc(OC[C@@H]2CCC[NH2+]2)nc1 51865939 168831825 /nfs/dbraw/zinc/83/18/25/168831825.db2.gz LPQFKZNMBVIDLO-JTQLQIEISA-N 1 0 192.262 1.521 40 0 ADABRO Cc1ccc(OCCC(N)=[NH2+])cc1 19480666 168832108 /nfs/dbraw/zinc/83/21/08/168832108.db2.gz CXQBWXWJMTXPAU-UHFFFAOYSA-N 1 0 178.235 1.700 40 0 ADABRO Cc1ccc([C@@H]([NH3+])CCO)c(C)c1 26895740 168834580 /nfs/dbraw/zinc/83/45/80/168834580.db2.gz MFLKFBSZRHOLCB-NSHDSACASA-N 1 0 179.263 1.686 40 0 ADABRO Cc1ccc([C@@H](CC[NH3+])CCO)cc1 217799880 168834671 /nfs/dbraw/zinc/83/46/71/168834671.db2.gz BOGHCYODBZCUOD-LBPRGKRZSA-N 1 0 193.290 1.810 40 0 ADABRO Cc1ccc([C@@H]([NH3+])CCO)cc1F 44233484 168835148 /nfs/dbraw/zinc/83/51/48/168835148.db2.gz OKJUEOIOGVGDGR-JTQLQIEISA-N 1 0 183.226 1.516 40 0 ADABRO Cc1ccc([C@@H]2C[C@@]2(C[NH3+])CO)cc1 62713627 168839191 /nfs/dbraw/zinc/83/91/91/168839191.db2.gz KQEQQDQHRCWFER-NWDGAFQWSA-N 1 0 191.274 1.420 40 0 ADABRO Cc1ccc([C@H]2C[C@H]2[NH3+])s1 37381809 168844292 /nfs/dbraw/zinc/84/42/92/168844292.db2.gz KSBWFAJFJZSKAY-NKWVEPMBSA-N 1 0 153.250 1.871 40 0 ADABRO Cc1ccc2c(c1)[C@H]([NH3+])CCN2 71479977 168851871 /nfs/dbraw/zinc/85/18/71/168851871.db2.gz WVPFNSHXCLDJRN-SECBINFHSA-N 1 0 162.236 1.810 40 0 ADABRO Cc1ccc2c(c1N)CC[NH2+]C2 212137925 168853710 /nfs/dbraw/zinc/85/37/10/168853710.db2.gz YVRDIJDTPPBQKW-UHFFFAOYSA-N 1 0 162.236 1.223 40 0 ADABRO Cc1cccc(-n2cc(C[NH3+])nn2)c1 50224120 168860807 /nfs/dbraw/zinc/86/08/07/168860807.db2.gz CEFKWQDLEBSHQB-UHFFFAOYSA-N 1 0 188.234 1.034 40 0 ADABRO Cc1cccc(/C=C/C[NH3+])c1 69049654 168860891 /nfs/dbraw/zinc/86/08/91/168860891.db2.gz PCKSVAJULUXREF-ZZXKWVIFSA-N 1 0 147.221 1.967 40 0 ADABRO Cc1cccc(C(C)(C)[NH3+])n1 82408349 168862639 /nfs/dbraw/zinc/86/26/39/168862639.db2.gz NAOVKAMEEARPFF-UHFFFAOYSA-N 1 0 150.225 1.584 40 0 ADABRO Cc1cccc(C[NH2+]CCCO)c1C 48219020 168865161 /nfs/dbraw/zinc/86/51/61/168865161.db2.gz PTODZHWRIOGZJW-UHFFFAOYSA-N 1 0 193.290 1.775 40 0 ADABRO Cc1cccc(COC[C@H](C)[NH3+])c1 28521542 168865199 /nfs/dbraw/zinc/86/51/99/168865199.db2.gz BEHHXIXDEBOQAG-JTQLQIEISA-N 1 0 179.263 1.859 40 0 ADABRO Cc1cccc(CO[C@H](C)C[NH3+])c1 95094795 168866029 /nfs/dbraw/zinc/86/60/29/168866029.db2.gz WOKHBZCMQGQHSG-SNVBAGLBSA-N 1 0 179.263 1.859 40 0 ADABRO Cc1cccc(C[NH2+]C[C@@H](C)O)c1C 48241950 168866079 /nfs/dbraw/zinc/86/60/79/168866079.db2.gz WRQVFBCBRIGLST-SNVBAGLBSA-N 1 0 193.290 1.774 40 0 ADABRO Cc1cccc(C[C@H](C)[NH3+])n1 19087618 168866145 /nfs/dbraw/zinc/86/61/45/168866145.db2.gz JFGRQKKIRKOYSB-ZETCQYMHSA-N 1 0 150.225 1.280 40 0 in-vitro ADABRO Cc1cccc(COC[C@@H](C)[NH3+])c1 82529573 168866231 /nfs/dbraw/zinc/86/62/31/168866231.db2.gz BEHHXIXDEBOQAG-SNVBAGLBSA-N 1 0 179.263 1.859 40 0 ADABRO Cc1cccc(C[C@@H](C)[NH3+])n1 19087615 168866300 /nfs/dbraw/zinc/86/63/00/168866300.db2.gz JFGRQKKIRKOYSB-SSDOTTSWSA-N 1 0 150.225 1.280 40 0 in-vitro ADABRO Cc1cccc(Cl)c1C(N)=[NH2+] 1438991 168867557 /nfs/dbraw/zinc/86/75/57/168867557.db2.gz SJMMLRWNCYFBIC-UHFFFAOYSA-N 1 0 168.627 1.932 40 0 in-vitro ADABRO Cc1cccc(NC(=O)CCC[NH3+])n1 11805383 168869825 /nfs/dbraw/zinc/86/98/25/168869825.db2.gz IUZNEBNGENAQRA-UHFFFAOYSA-N 1 0 193.250 1.067 40 0 ADABRO Cc1cccc([C@@H]([NH3+])CCO)c1C 44233406 168872377 /nfs/dbraw/zinc/87/23/77/168872377.db2.gz GRABBATVFYPVQL-NSHDSACASA-N 1 0 179.263 1.686 40 0 ADABRO Cc1cccc([C@@]23C[NH2+]C[C@@H]2C3)c1 27550328 168874195 /nfs/dbraw/zinc/87/41/95/168874195.db2.gz LNSDGVQMZLECMM-NWDGAFQWSA-N 1 0 173.259 1.856 40 0 ADABRO Cc1cccc([C@H](CC[NH3+])CCO)c1 217800729 168874266 /nfs/dbraw/zinc/87/42/66/168874266.db2.gz LXUVDDITSKBQCW-LLVKDONJSA-N 1 0 193.290 1.810 40 0 ADABRO Cc1cccc([C@H]2C[C@@H]2[NH3+])c1 32005580 168875843 /nfs/dbraw/zinc/87/58/43/168875843.db2.gz RYKBYDBWVDJQET-ZJUUUORDSA-N 1 0 147.221 1.810 40 0 ADABRO Cc1cccc2[nH]cc([C@@H](O)C[NH3+])c12 70453463 168876260 /nfs/dbraw/zinc/87/62/60/168876260.db2.gz OQXUZHJCQWLTFQ-JTQLQIEISA-N 1 0 190.246 1.468 40 0 ADABRO Cc1cccc([C@H]2C[C@]2(C[NH3+])CO)c1 62713657 168876413 /nfs/dbraw/zinc/87/64/13/168876413.db2.gz OFMWPQWSIABDMJ-NEPJUHHUSA-N 1 0 191.274 1.420 40 0 ADABRO Cc1cccc2c1cnn2CCC[NH3+] 45921323 168879541 /nfs/dbraw/zinc/87/95/41/168879541.db2.gz WBCSNDWQGOHEJT-UHFFFAOYSA-N 1 0 189.262 1.694 40 0 ADABRO Cc1cccc2c1O[C@H](C)[C@@H]2[NH3+] 43633430 168879980 /nfs/dbraw/zinc/87/99/80/168879980.db2.gz RQUCRIJKSDYEDL-APPZFPTMSA-N 1 0 163.220 1.776 40 0 ADABRO Cc1cccc2nn(CCC[NH3+])cc12 57341417 168882371 /nfs/dbraw/zinc/88/23/71/168882371.db2.gz YXZSKRSFLJPGLA-UHFFFAOYSA-N 1 0 189.262 1.694 40 0 ADABRO Cc1ccccc1[C@H]1C[C@H]1[NH3+] 32005575 168883829 /nfs/dbraw/zinc/88/38/29/168883829.db2.gz KZEFZXPGEZBFNW-NXEZZACHSA-N 1 0 147.221 1.810 40 0 ADABRO Cc1ccccc1[C@H]1C[C@@H]1[NH3+] 32005569 168883857 /nfs/dbraw/zinc/88/38/57/168883857.db2.gz KZEFZXPGEZBFNW-ZJUUUORDSA-N 1 0 147.221 1.810 40 0 ADABRO Cc1ccccc1[C@H]1C[C@@]1(C[NH3+])CO 62713640 168884400 /nfs/dbraw/zinc/88/44/00/168884400.db2.gz YEGOXZLQNDBWJN-VXGBXAGGSA-N 1 0 191.274 1.420 40 0 ADABRO Cc1cccnc1OC[C@H]1CCC[NH2+]1 51866408 168885541 /nfs/dbraw/zinc/88/55/41/168885541.db2.gz ACLLJWSAIMJZAS-SNVBAGLBSA-N 1 0 192.262 1.521 40 0 ADABRO Cc1ccn([C@H](C)[C@H]2CCC[NH2+]2)n1 12398470 168888559 /nfs/dbraw/zinc/88/85/59/168888559.db2.gz PGMKADTWSUKVND-NXEZZACHSA-N 1 0 179.267 1.505 40 0 ADABRO Cc1ccnc(N[C@H]2CCC[NH2+]C2)c1 40434875 168889480 /nfs/dbraw/zinc/88/94/80/168889480.db2.gz DSTRXPNYDACKCV-JTQLQIEISA-N 1 0 191.278 1.554 40 0 ADABRO Cc1ccnc(NC(=O)CCC[NH3+])c1 82248626 168890290 /nfs/dbraw/zinc/89/02/90/168890290.db2.gz TYRSYBGUGVOEMJ-UHFFFAOYSA-N 1 0 193.250 1.067 40 0 ADABRO Cc1ccncc1NC(=O)CCC[NH3+] 70959277 168891392 /nfs/dbraw/zinc/89/13/92/168891392.db2.gz VWYOCTATFOYAGZ-UHFFFAOYSA-N 1 0 193.250 1.067 40 0 ADABRO Cc1ccsc1C(N)=[NH2+] 36893266 168894803 /nfs/dbraw/zinc/89/48/03/168894803.db2.gz MLDVGYICGZVZGO-UHFFFAOYSA-N 1 0 140.211 1.341 40 0 ADABRO Cc1c[n+]2ccsc2n1C 330668 168899489 /nfs/dbraw/zinc/89/94/89/168899489.db2.gz GVQMKAUUEGFJNY-UHFFFAOYSA-N 1 0 153.230 1.134 40 0 ADABRO Cc1cnc(N2CCC[NH2+]CC2)s1 71490085 168905022 /nfs/dbraw/zinc/90/50/22/168905022.db2.gz KQSVAYLWECWILD-UHFFFAOYSA-N 1 0 197.307 1.251 40 0 ADABRO Cc1cncc(C)c1C[NH3+] 71789992 168910110 /nfs/dbraw/zinc/91/01/10/168910110.db2.gz YDTZTTCUTBVSEC-UHFFFAOYSA-N 1 0 136.198 1.157 40 0 ADABRO Cc1cncc([C@@H]2CCC[NH2+]C2)n1 19686598 168912163 /nfs/dbraw/zinc/91/21/63/168912163.db2.gz PXVXQHVORKTAMG-SECBINFHSA-N 1 0 177.251 1.252 40 0 ADABRO Cc1cnccc1[C@H]1CCC[NH2+]1 72219498 168913463 /nfs/dbraw/zinc/91/34/63/168913463.db2.gz VHFUVLFQGBVLDK-SNVBAGLBSA-N 1 0 162.236 1.815 40 0 ADABRO Cc1cnn([C@H](C)[C@H](C)[NH3+])c1 41053929 168915393 /nfs/dbraw/zinc/91/53/93/168915393.db2.gz FWIFESFSKDUADK-JGVFFNPUSA-N 1 0 153.229 1.100 40 0 ADABRO Cc1cnn([C@@H](C)[C@@H](C)[NH3+])c1 41053926 168916472 /nfs/dbraw/zinc/91/64/72/168916472.db2.gz FWIFESFSKDUADK-SFYZADRCSA-N 1 0 153.229 1.100 40 0 ADABRO Cc1csc2[n+]1CCCN2 1648606 168923238 /nfs/dbraw/zinc/92/32/38/168923238.db2.gz CSLUAIAPONZAKA-UHFFFAOYSA-O 1 0 155.246 1.160 40 0 ADABRO Cc1nc(C[NH3+])n2ccccc12 82522571 168938377 /nfs/dbraw/zinc/93/83/77/168938377.db2.gz LUAFPSJPZLJRRM-UHFFFAOYSA-N 1 0 161.208 1.101 40 0 ADABRO Cc1nc(C[NH2+]C2CC2)cs1 20252762 168941492 /nfs/dbraw/zinc/94/14/92/168941492.db2.gz MVSDOPVCLACDDX-UHFFFAOYSA-N 1 0 168.265 1.704 40 0 ADABRO Cc1nc(N)ccc1[C@H]1CCC[NH2+]1 72218543 168944343 /nfs/dbraw/zinc/94/43/43/168944343.db2.gz JSTWYQFVVYJOJV-SECBINFHSA-N 1 0 177.251 1.397 40 0 ADABRO Cc1nc(N)ccc1[C@@H]1CCC[NH2+]1 72218542 168945792 /nfs/dbraw/zinc/94/57/92/168945792.db2.gz JSTWYQFVVYJOJV-VIFPVBQESA-N 1 0 177.251 1.397 40 0 ADABRO Cc1[nH+]c(N)n2c1CCCC2 107310573 168945820 /nfs/dbraw/zinc/94/58/20/168945820.db2.gz QQLHTZHFGRAYAG-UHFFFAOYSA-N 1 0 151.213 1.110 40 0 ADABRO Cc1nc(N2CCCC2)ccc1C[NH3+] 72224513 168946859 /nfs/dbraw/zinc/94/68/59/168946859.db2.gz SKVQYPZJOLIPQK-UHFFFAOYSA-N 1 0 191.278 1.449 40 0 ADABRO Cc1[nH]c(=O)ccc1[C@@H](C)[NH3+] 72224805 168947357 /nfs/dbraw/zinc/94/73/57/168947357.db2.gz CEFJGGAIQIDATP-RXMQYKEDSA-N 1 0 152.197 1.115 40 0 ADABRO Cc1[nH]c(=O)ccc1[C@H]1CCC[NH2+]1 72218183 168947368 /nfs/dbraw/zinc/94/73/68/168947368.db2.gz SKQQKJNANFRWBP-SECBINFHSA-N 1 0 178.235 1.520 40 0 ADABRO Cc1[nH]c(=S)ccc1[C@@H](C)[NH3+] 72224831 168949326 /nfs/dbraw/zinc/94/93/26/168949326.db2.gz KHSDQCGCCJWYOO-RXMQYKEDSA-N 1 0 168.265 1.698 40 0 ADABRO Cc1[nH]c(=S)ccc1[C@H](C)[NH3+] 72224832 168950028 /nfs/dbraw/zinc/95/00/28/168950028.db2.gz KHSDQCGCCJWYOO-YFKPBYRVSA-N 1 0 168.265 1.698 40 0 ADABRO Cc1nc2ccccc2[n+](C)c1C 1669512 168958534 /nfs/dbraw/zinc/95/85/34/168958534.db2.gz HMQLMFQGICNSOI-UHFFFAOYSA-N 1 0 173.239 1.676 40 0 ADABRO Cc1nccc(C2(C)CC[NH2+]CC2)n1 205684851 168969204 /nfs/dbraw/zinc/96/92/04/168969204.db2.gz GHEGHWIQBMSVSU-UHFFFAOYSA-N 1 0 191.278 1.426 40 0 ADABRO Cc1ncccc1[C@@H]1CC[NH2+]C1 83269549 168971807 /nfs/dbraw/zinc/97/18/07/168971807.db2.gz WQGIJSFZZNPDOJ-SECBINFHSA-N 1 0 162.236 1.467 40 0 ADABRO Cc1ncccc1[C@H]1CC[NH2+]C1 83269550 168973022 /nfs/dbraw/zinc/97/30/22/168973022.db2.gz WQGIJSFZZNPDOJ-VIFPVBQESA-N 1 0 162.236 1.467 40 0 ADABRO Cc1nn([C@H](C)C[NH3+])c(C)c1Cl 12398161 168988088 /nfs/dbraw/zinc/98/80/88/168988088.db2.gz AHRIYZJEFNWECD-RXMQYKEDSA-N 1 0 187.674 1.673 40 0 ADABRO Cc1n[nH+]c(NN)c2ccccc12 2569538 168993714 /nfs/dbraw/zinc/99/37/14/168993714.db2.gz XAJLIPKOOUAUFK-UHFFFAOYSA-N 1 0 174.207 1.224 40 0 in-vitro ADABRO Cc1noc(C)c1CO[C@H]1CC[NH2+]C1 51782026 168999645 /nfs/dbraw/zinc/99/96/45/168999645.db2.gz LXZZSHUNASWVTN-VIFPVBQESA-N 1 0 196.250 1.170 40 0 in-vitro ADABRO Cc1noc([C@@H]2CCC[NH2+]CC2)n1 95095431 169000109 /nfs/dbraw/zinc/00/01/09/169000109.db2.gz RAVNMMDSBYHTDT-MRVPVSSYSA-N 1 0 181.239 1.235 40 0 ADABRO Cc1noc([C@@H]2CCC[N@H+]2C(C)C)n1 72356970 169001893 /nfs/dbraw/zinc/00/18/93/169001893.db2.gz SZJIKHVJSUZZAV-VIFPVBQESA-N 1 0 195.266 1.923 40 0 ADABRO Cc1noc([C@H]2CCC[N@H+]2C(C)C)n1 72356971 169002474 /nfs/dbraw/zinc/00/24/74/169002474.db2.gz SZJIKHVJSUZZAV-SECBINFHSA-N 1 0 195.266 1.923 40 0 ADABRO Cc1noc([C@H]2CCC[NH2+]CC2)n1 95095432 169003926 /nfs/dbraw/zinc/00/39/26/169003926.db2.gz RAVNMMDSBYHTDT-QMMMGPOBSA-N 1 0 181.239 1.235 40 0 ADABRO Cc1noc([C@H]2CCCCN2C)n1 67350476 169003987 /nfs/dbraw/zinc/00/39/87/169003987.db2.gz RTHKKLWYYLJDNE-MRVPVSSYSA-N 1 0 181.239 1.535 40 0 ADABRO Cc1nsc(C2CC[NH2+]CC2)n1 96864552 169005764 /nfs/dbraw/zinc/00/57/64/169005764.db2.gz KAMVECIQRJYVNY-UHFFFAOYSA-N 1 0 183.280 1.314 40 0 ADABRO Cc1occc1-c1n[nH]c([C@@H](C)[NH3+])n1 95534646 169008535 /nfs/dbraw/zinc/00/85/35/169008535.db2.gz JHIFNGZZTIUBBD-RXMQYKEDSA-N 1 0 192.222 1.393 40 0 ADABRO Cc1[o+]c2ccccc2n1C 1706250 169009048 /nfs/dbraw/zinc/00/90/48/169009048.db2.gz VSKKNPWFGCEJSC-UHFFFAOYSA-N 1 0 148.185 1.566 40 0 ADABRO Cc1occc1-c1n[nH]c([C@H](C)[NH3+])n1 95534647 169009177 /nfs/dbraw/zinc/00/91/77/169009177.db2.gz JHIFNGZZTIUBBD-YFKPBYRVSA-N 1 0 192.222 1.393 40 0 ADABRO Cc1oc(C[NH3+])cc1Br 85393671 169009806 /nfs/dbraw/zinc/00/98/06/169009806.db2.gz SUMWIRABERMDIM-UHFFFAOYSA-N 1 0 190.040 1.809 40 0 ADABRO Cc1occc1C(=O)OCC[NH+](C)C 5361079 169011027 /nfs/dbraw/zinc/01/10/27/169011027.db2.gz LRNLAACHKOAHHF-UHFFFAOYSA-N 1 0 197.234 1.306 40 0 ADABRO Cc1sc2[n+](c1C)CCCN2 1648611 169014555 /nfs/dbraw/zinc/01/45/55/169014555.db2.gz AOVVINKGDKDBHG-UHFFFAOYSA-O 1 0 169.273 1.468 40 0 ADABRO Cl/C=C/C[n+]1ccccc1 2028951 169016146 /nfs/dbraw/zinc/01/61/46/169016146.db2.gz QUUDEXMJIWWREL-SNAWJCMRSA-N 1 0 154.620 1.727 40 0 ADABRO ClC1=CCC2=[N+]1CC1=C2N=NC1 101409673 169016971 /nfs/dbraw/zinc/01/69/71/169016971.db2.gz NYKJOEULIQADEA-UHFFFAOYSA-N 1 0 180.618 1.657 40 0 ADABRO Clc1cc2c(cn1)C[NH2+]CC2 85210613 169022129 /nfs/dbraw/zinc/02/21/29/169022129.db2.gz ILZWVKZOOVYENC-UHFFFAOYSA-N 1 0 168.627 1.381 40 0 in-vitro ADABRO Clc1ccc(C[NH2+]C2CC2)cn1 58824651 169022728 /nfs/dbraw/zinc/02/27/28/169022728.db2.gz AQFBPRSYDFQSPO-UHFFFAOYSA-N 1 0 182.654 1.987 40 0 ADABRO Clc1ccc(O[C@H]2CC[NH2+]C2)nc1 51868424 169022925 /nfs/dbraw/zinc/02/29/25/169022925.db2.gz XIAKIURVSAVKQS-QMMMGPOBSA-N 1 0 198.653 1.476 40 0 ADABRO Clc1ccc(OCC2C[NH2+]C2)cc1 38580827 169023044 /nfs/dbraw/zinc/02/30/44/169023044.db2.gz YRZVCFVNLXXMMA-UHFFFAOYSA-N 1 0 197.665 1.938 40 0 ADABRO Clc1ccc2c(n1)C[NH2+]CC2 83428683 169023118 /nfs/dbraw/zinc/02/31/18/169023118.db2.gz UMRCWOAXMHFJLV-UHFFFAOYSA-N 1 0 168.627 1.381 40 0 ADABRO Clc1ccc(NC2=[NH+]CCN2)cc1 68604398 169023335 /nfs/dbraw/zinc/02/33/35/169023335.db2.gz DYEPYIYOTWRPSJ-UHFFFAOYSA-N 1 0 195.653 1.711 40 0 ADABRO Clc1ccc(O[C@@H]2CC[NH2+]C2)nc1 51868422 169023355 /nfs/dbraw/zinc/02/33/55/169023355.db2.gz XIAKIURVSAVKQS-MRVPVSSYSA-N 1 0 198.653 1.476 40 0 ADABRO Clc1ccc2c(n1)OCC[NH2+]C2 85210308 169023403 /nfs/dbraw/zinc/02/34/03/169023403.db2.gz KRBMQTOIVNHMQN-UHFFFAOYSA-N 1 0 184.626 1.217 40 0 ADABRO Clc1ccc2c(n1)CC[NH2+]CC2 35270008 169023881 /nfs/dbraw/zinc/02/38/81/169023881.db2.gz YJXAQEUSLQZWLO-UHFFFAOYSA-N 1 0 182.654 1.423 40 0 ADABRO Clc1cccnc1O[C@@H]1CC[NH2+]C1 38363571 169025396 /nfs/dbraw/zinc/02/53/96/169025396.db2.gz AKTBDVAHPDINRG-SSDOTTSWSA-N 1 0 198.653 1.476 40 0 ADABRO Clc1cccnc1O[C@H]1CC[NH2+]C1 38363572 169025590 /nfs/dbraw/zinc/02/55/90/169025590.db2.gz AKTBDVAHPDINRG-ZETCQYMHSA-N 1 0 198.653 1.476 40 0 ADABRO Clc1cnc2c(c1)CC[NH2+]C2 95642440 169026198 /nfs/dbraw/zinc/02/61/98/169026198.db2.gz RJRJQGAFWOJACM-UHFFFAOYSA-N 1 0 168.627 1.381 40 0 ADABRO Clc1cnc2c(c1)C[NH2+]CC2 77031725 169026480 /nfs/dbraw/zinc/02/64/80/169026480.db2.gz IBQJGLYZUNTGQZ-UHFFFAOYSA-N 1 0 168.627 1.381 40 0 ADABRO Cn1c(-c2ccccc2F)c[nH+]c1N 199791673 169029585 /nfs/dbraw/zinc/02/95/85/169029585.db2.gz YYZVMKRCEFFUAM-UHFFFAOYSA-N 1 0 191.209 1.808 40 0 ADABRO Cn1c(-c2cccc(F)c2)c[nH+]c1N 39320392 169029865 /nfs/dbraw/zinc/02/98/65/169029865.db2.gz WJCFNBGPGSPYRW-UHFFFAOYSA-N 1 0 191.209 1.808 40 0 ADABRO Cn1c(C[NH3+])nc2ccc(Cl)cc21 53944097 169032590 /nfs/dbraw/zinc/03/25/90/169032590.db2.gz SIYMDHWDWCJTJB-UHFFFAOYSA-N 1 0 195.653 1.685 40 0 ADABRO Cn1c(N)[nH+]c2c3cnccc3ccc21 13282311 169033072 /nfs/dbraw/zinc/03/30/72/169033072.db2.gz XZSISKRWSRRUHV-UHFFFAOYSA-N 1 0 198.229 1.704 40 0 in-vitro ADABRO Cn1c(C[NH3+])ccc1Cc1ccco1 226021245 169033192 /nfs/dbraw/zinc/03/31/92/169033192.db2.gz ZRFRMISIFMWKFB-UHFFFAOYSA-N 1 0 190.246 1.668 40 0 ADABRO Cn1c(N)[nH+]c2ccc3ncccc3c21 13282301 169033951 /nfs/dbraw/zinc/03/39/51/169033951.db2.gz OVQPXFFZKPEXMR-UHFFFAOYSA-N 1 0 198.229 1.704 40 0 in-vitro ADABRO Cn1cc(-c2ccc(N)nc2)cn1 52886389 169035225 /nfs/dbraw/zinc/03/52/25/169035225.db2.gz ILZTVYIGJUKEBA-UHFFFAOYSA-N 1 0 174.207 1.064 40 0 ADABRO Cn1cc(-c2ccc(C[NH3+])cc2)cn1 33428468 169035308 /nfs/dbraw/zinc/03/53/08/169035308.db2.gz PSOAJXIUSYFYLP-UHFFFAOYSA-N 1 0 187.246 1.546 40 0 ADABRO Cn1cc(C2([NH3+])CCCC2)cn1 33487362 169035992 /nfs/dbraw/zinc/03/59/92/169035992.db2.gz HAZJLGBOZZAVTA-UHFFFAOYSA-N 1 0 165.240 1.148 40 0 ADABRO Cn1cc(C(N)=[NH2+])c2ccccc21 34370450 169036653 /nfs/dbraw/zinc/03/66/53/169036653.db2.gz JTILKDPVZUCLCX-UHFFFAOYSA-N 1 0 173.219 1.462 40 0 ADABRO Cn1cc(C[NH3+])c(C(C)(C)C)n1 11920337 169038865 /nfs/dbraw/zinc/03/88/65/169038865.db2.gz IPFAOXXRUOBBGK-UHFFFAOYSA-N 1 0 167.256 1.176 40 0 ADABRO Cn1cc(Cc2ccccc2)[nH+]c1N 13833530 169039671 /nfs/dbraw/zinc/03/96/71/169039671.db2.gz YAKHCCGVRHBRAC-UHFFFAOYSA-N 1 0 187.246 1.593 40 0 ADABRO Cn1cc([C@@H]2CCCCC[NH2+]2)cn1 19290589 169041480 /nfs/dbraw/zinc/04/14/80/169041480.db2.gz HCYVFFXEKPVMSP-JTQLQIEISA-N 1 0 179.267 1.625 40 0 ADABRO Cn1cc([C@@H](O)C[NH3+])c2ccccc21 32008230 169042042 /nfs/dbraw/zinc/04/20/42/169042042.db2.gz DLSYAQZHEZIPRK-NSHDSACASA-N 1 0 190.246 1.170 40 0 ADABRO Cn1cc(Nc2cc[nH+]cc2)cn1 35781666 169042085 /nfs/dbraw/zinc/04/20/85/169042085.db2.gz OJXCGNWXNFOVEI-UHFFFAOYSA-N 1 0 174.207 1.559 40 0 ADABRO Cn1cc2ccc(CC[NH3+])cc2n1 36533390 169043132 /nfs/dbraw/zinc/04/31/32/169043132.db2.gz AMNPPFDPCDPDET-UHFFFAOYSA-N 1 0 175.235 1.075 40 0 ADABRO Cn1cc2cc(CC[NH3+])ccc2n1 36533388 169043145 /nfs/dbraw/zinc/04/31/45/169043145.db2.gz OTXQXCVAGCEKLF-UHFFFAOYSA-N 1 0 175.235 1.075 40 0 ADABRO Cn1cc([C@H](O)C[NH3+])c2ccccc21 32008232 169043256 /nfs/dbraw/zinc/04/32/56/169043256.db2.gz DLSYAQZHEZIPRK-LLVKDONJSA-N 1 0 190.246 1.170 40 0 ADABRO Cn1cc2c(CC[NH3+])cccc2n1 36533386 169043379 /nfs/dbraw/zinc/04/33/79/169043379.db2.gz FTMRXHJGYGNZDO-UHFFFAOYSA-N 1 0 175.235 1.075 40 0 ADABRO Cn1ccc(-c2csc(C[NH3+])n2)n1 96528242 169043621 /nfs/dbraw/zinc/04/36/21/169043621.db2.gz IQSSXNZRAIBRNQ-UHFFFAOYSA-N 1 0 194.263 1.002 40 0 ADABRO Cn1cc([C@H]2CCCCC[NH2+]2)cn1 19290590 169043943 /nfs/dbraw/zinc/04/39/43/169043943.db2.gz HCYVFFXEKPVMSP-SNVBAGLBSA-N 1 0 179.267 1.625 40 0 ADABRO Cn1cc2cccc(CC[NH3+])c2n1 36533392 169044016 /nfs/dbraw/zinc/04/40/16/169044016.db2.gz NYANTKAZIYGTOG-UHFFFAOYSA-N 1 0 175.235 1.075 40 0 ADABRO Cn1ccc2c(N)[nH+]ccc21 34099541 169046408 /nfs/dbraw/zinc/04/64/08/169046408.db2.gz CBQYCAGQPVZLQS-UHFFFAOYSA-N 1 0 147.181 1.156 40 0 ADABRO Cn1cccc1C[NH+]1CCCC1 5425190 169050018 /nfs/dbraw/zinc/05/00/18/169050018.db2.gz NASIBEVKLOXMPP-UHFFFAOYSA-N 1 0 164.252 1.621 40 0 ADABRO Cn1cccc1[C@H]1C[C@H]1C[NH3+] 96509550 169050035 /nfs/dbraw/zinc/05/00/35/169050035.db2.gz PTMLQQTZVSKCBC-YUMQZZPRSA-N 1 0 150.225 1.087 40 0 ADABRO Cn1cccc1[C@@H]1C[C@@H]1C[NH3+] 96509547 169050133 /nfs/dbraw/zinc/05/01/33/169050133.db2.gz PTMLQQTZVSKCBC-HTQZYQBOSA-N 1 0 150.225 1.087 40 0 ADABRO Cn1cccc1C[NH2+]C(C)(C)C 6882607 169050187 /nfs/dbraw/zinc/05/01/87/169050187.db2.gz LSKGGHSWWXZPBA-UHFFFAOYSA-N 1 0 166.268 1.913 40 0 ADABRO Cn1cccc1[C@@H]1C[C@H]1C[NH3+] 96509549 169050282 /nfs/dbraw/zinc/05/02/82/169050282.db2.gz PTMLQQTZVSKCBC-JGVFFNPUSA-N 1 0 150.225 1.087 40 0 ADABRO Cn1cccc1[C@H]1C[C@@H]1C[NH3+] 96509548 169050415 /nfs/dbraw/zinc/05/04/15/169050415.db2.gz PTMLQQTZVSKCBC-SFYZADRCSA-N 1 0 150.225 1.087 40 0 ADABRO Cn1ccnc1[C@H]1CCCC[NH2+]1 20418097 169053704 /nfs/dbraw/zinc/05/37/04/169053704.db2.gz IEYNKTLWCMCJTK-MRVPVSSYSA-N 1 0 165.240 1.235 40 0 ADABRO Cn1ccnc1S[C@H]1CCC[NH2+]C1 43501632 169053956 /nfs/dbraw/zinc/05/39/56/169053956.db2.gz SZBIISCEEYUXHO-QMMMGPOBSA-N 1 0 197.307 1.264 40 0 ADABRO Cn1ccnc1SCCCCC[NH3+] 49582392 169054089 /nfs/dbraw/zinc/05/40/89/169054089.db2.gz AWXIGKHMVKPMQU-UHFFFAOYSA-N 1 0 199.323 1.641 40 0 ADABRO Cn1ccnc1S[C@@H]1CCC[NH2+]C1 43501631 169054094 /nfs/dbraw/zinc/05/40/94/169054094.db2.gz SZBIISCEEYUXHO-MRVPVSSYSA-N 1 0 197.307 1.264 40 0 ADABRO Cn1ccnc1[C@@H]1CCCC[NH2+]1 20418094 169054687 /nfs/dbraw/zinc/05/46/87/169054687.db2.gz IEYNKTLWCMCJTK-QMMMGPOBSA-N 1 0 165.240 1.235 40 0 ADABRO Cn1cnc2c1CCC[C@@H]2CC[NH3+] 76087872 169055907 /nfs/dbraw/zinc/05/59/07/169055907.db2.gz BFLVVTRDTJRRHW-MRVPVSSYSA-N 1 0 179.267 1.189 40 0 ADABRO Cn1cnc2c1CCC[C@H]2CC[NH3+] 76087873 169055912 /nfs/dbraw/zinc/05/59/12/169055912.db2.gz BFLVVTRDTJRRHW-QMMMGPOBSA-N 1 0 179.267 1.189 40 0 ADABRO Cn1nc(C[NH3+])cc1-c1ccccc1 12370324 169060877 /nfs/dbraw/zinc/06/08/77/169060877.db2.gz QUPQCDFVZUNOJX-UHFFFAOYSA-N 1 0 187.246 1.546 40 0 in-vitro ADABRO Cn1nc(C(F)(F)F)c2c1C[NH2+]C2 20445712 169061818 /nfs/dbraw/zinc/06/18/18/169061818.db2.gz BNQVSDXZRMOUKD-UHFFFAOYSA-N 1 0 191.156 1.042 40 0 ADABRO Cn1ncc2c(CC[NH3+])cccc21 36533380 169066116 /nfs/dbraw/zinc/06/61/16/169066116.db2.gz NIRMPNFSVIIPGK-UHFFFAOYSA-N 1 0 175.235 1.075 40 0 ADABRO Cn1nccc1-c1cccc(C[NH3+])c1 12370652 169066700 /nfs/dbraw/zinc/06/67/00/169066700.db2.gz UPQOTZRZQXMJNT-UHFFFAOYSA-N 1 0 187.246 1.546 40 0 in-vitro ADABRO Cn1nccc1-c1csc(C[NH3+])n1 96528237 169066702 /nfs/dbraw/zinc/06/67/02/169066702.db2.gz UBLKLSPCKJGEDG-UHFFFAOYSA-N 1 0 194.263 1.002 40 0 ADABRO Cn1ncc2ccc(CC[NH3+])cc21 36533382 169066814 /nfs/dbraw/zinc/06/68/14/169066814.db2.gz KQWMUDLVXSUOOS-UHFFFAOYSA-N 1 0 175.235 1.075 40 0 ADABRO Cn1ncc2cccc(CC[NH3+])c21 36533384 169066822 /nfs/dbraw/zinc/06/68/22/169066822.db2.gz DYLJGWJXXYPVSR-UHFFFAOYSA-N 1 0 175.235 1.075 40 0 ADABRO FC(F)(F)COC[C@H]1CCC[NH2+]C1 19427014 169070839 /nfs/dbraw/zinc/07/08/39/169070839.db2.gz QVNDAQQRXXVSIP-ZETCQYMHSA-N 1 0 197.200 1.565 40 0 ADABRO FC(F)(F)OC[C@@H]1CCC[NH2+]1 43463448 169071058 /nfs/dbraw/zinc/07/10/58/169071058.db2.gz MJYDHIRDMFNTEZ-YFKPBYRVSA-N 1 0 169.146 1.275 40 0 in-vitro ADABRO FC(F)(F)COC[C@@H]1CCC[NH2+]C1 19427012 169071246 /nfs/dbraw/zinc/07/12/46/169071246.db2.gz QVNDAQQRXXVSIP-SSDOTTSWSA-N 1 0 197.200 1.565 40 0 ADABRO FC(F)(F)O[C@@H]1CCC[NH2+]C1 91252395 169071347 /nfs/dbraw/zinc/07/13/47/169071347.db2.gz PPFJYWUZKUUXKI-RXMQYKEDSA-N 1 0 169.146 1.275 40 0 ADABRO FC(F)(F)C1=CC=[NH+]CCN1 19957606 169071550 /nfs/dbraw/zinc/07/15/50/169071550.db2.gz BTSAQDCLUZDSOR-UHFFFAOYSA-N 1 0 164.130 1.107 40 0 ADABRO FC(F)(F)O[C@H]1CCC[NH2+]C1 91252394 169071934 /nfs/dbraw/zinc/07/19/34/169071934.db2.gz PPFJYWUZKUUXKI-YFKPBYRVSA-N 1 0 169.146 1.275 40 0 ADABRO FC(F)(F)OC[C@H]1CCC[NH2+]1 43463446 169072086 /nfs/dbraw/zinc/07/20/86/169072086.db2.gz MJYDHIRDMFNTEZ-RXMQYKEDSA-N 1 0 169.146 1.275 40 0 in-vitro ADABRO FC(F)(F)[C@@]12CC[NH2+]C[C@@H]1C2 57219059 169072280 /nfs/dbraw/zinc/07/22/80/169072280.db2.gz HBGLOVDOAHTLPT-NTSWFWBYSA-N 1 0 165.158 1.548 40 0 ADABRO FC(F)(F)[C@H]1[C@H]2CC[NH2+][C@@H]12 32629484 169072305 /nfs/dbraw/zinc/07/23/05/169072305.db2.gz KVCSRQUURKKCKG-MROZADKFSA-N 1 0 151.131 1.157 40 0 ADABRO FC(F)(F)c1cc2c(o1)CC[NH2+]C2 82888945 169072388 /nfs/dbraw/zinc/07/23/88/169072388.db2.gz NRWBPACSEZXRLE-UHFFFAOYSA-N 1 0 191.152 1.944 40 0 ADABRO FC(F)(F)[C@]12CC[NH2+]C[C@H]1C2 57219060 169072435 /nfs/dbraw/zinc/07/24/35/169072435.db2.gz HBGLOVDOAHTLPT-RITPCOANSA-N 1 0 165.158 1.548 40 0 ADABRO FC(F)(F)[C@H]1CCC12C[NH2+]C2 328579376 169072877 /nfs/dbraw/zinc/07/28/77/169072877.db2.gz DEYJFGHFKSCKCQ-YFKPBYRVSA-N 1 0 165.158 1.548 40 0 ADABRO FC(F)(F)[C@H]1[C@H]2CCC[NH2+][C@@H]12 39947701 169073046 /nfs/dbraw/zinc/07/30/46/169073046.db2.gz CEPLETWJBJZUIU-NGJCXOISSA-N 1 0 165.158 1.547 40 0 ADABRO FC(F)(F)[C@@H]1[C@H]2C[NH2+]CC[C@H]21 57219063 169073070 /nfs/dbraw/zinc/07/30/70/169073070.db2.gz NDMYUCOTFFEXFA-SRQIZXRXSA-N 1 0 165.158 1.404 40 0 ADABRO FC(F)(F)[C@H]1[C@H]2C[NH2+]C[C@H]21 100592196 169073158 /nfs/dbraw/zinc/07/31/58/169073158.db2.gz AFJGFMLXPMHAHR-ZXFHETKHSA-N 1 0 151.131 1.014 40 0 ADABRO FC1(Cc2ccccc2)C[NH2+]C1 116981123 169073534 /nfs/dbraw/zinc/07/35/34/169073534.db2.gz IUWCLNGIEDWONX-UHFFFAOYSA-N 1 0 165.211 1.541 40 0 ADABRO FC(F)OC[C@H]1CCCC[NH2+]1 158844577 169073936 /nfs/dbraw/zinc/07/39/36/169073936.db2.gz ICWAQXCRDIFRQW-ZCFIWIBFSA-N 1 0 165.183 1.368 40 0 ADABRO FC(F)[C@]12CC[NH2+]C[C@H]1C2 57219058 169074252 /nfs/dbraw/zinc/07/42/52/169074252.db2.gz PJMSQHVKWDGWIP-VDTYLAMSSA-N 1 0 147.168 1.251 40 0 ADABRO FC(F)[C@@]12CC[NH2+]C[C@@H]1C2 57219057 169074526 /nfs/dbraw/zinc/07/45/26/169074526.db2.gz PJMSQHVKWDGWIP-CAHLUQPWSA-N 1 0 147.168 1.251 40 0 ADABRO FC(F)OC[C@@H]1CCCC[NH2+]1 158844441 169074739 /nfs/dbraw/zinc/07/47/39/169074739.db2.gz ICWAQXCRDIFRQW-LURJTMIESA-N 1 0 165.183 1.368 40 0 ADABRO FC(F)OCC1CC[NH2+]CC1 158844298 169074826 /nfs/dbraw/zinc/07/48/26/169074826.db2.gz RAJXVRBMRBYSEK-UHFFFAOYSA-N 1 0 165.183 1.225 40 0 ADABRO FC(F)COC[C@@H]1CCC[NH2+]C1 51815167 169074910 /nfs/dbraw/zinc/07/49/10/169074910.db2.gz WEPHZVPISRAWGZ-SSDOTTSWSA-N 1 0 179.210 1.268 40 0 ADABRO FC(F)COC[C@H]1CCC[NH2+]C1 51815166 169074939 /nfs/dbraw/zinc/07/49/39/169074939.db2.gz WEPHZVPISRAWGZ-ZETCQYMHSA-N 1 0 179.210 1.268 40 0 ADABRO FC1=CCC[N@H+](C[C@@H]2CCOC2)C1 335630373 169075477 /nfs/dbraw/zinc/07/54/77/169075477.db2.gz RJJPGHLFYSFKSC-VIFPVBQESA-N 1 0 185.242 1.582 40 0 ADABRO FC1(F)[C@H]2CC[C@@H]1C[NH2+]C2 57218856 169075638 /nfs/dbraw/zinc/07/56/38/169075638.db2.gz ARZGRQADWCHYAO-OLQVQODUSA-N 1 0 147.168 1.251 40 0 ADABRO FC1=CCC[N@H+](C[C@H]2CCOC2)C1 335630372 169076616 /nfs/dbraw/zinc/07/66/16/169076616.db2.gz RJJPGHLFYSFKSC-SECBINFHSA-N 1 0 185.242 1.582 40 0 ADABRO FC12CC[NH+](CC1)CC2 68604064 169076858 /nfs/dbraw/zinc/07/68/58/169076858.db2.gz LPKWDVRKXCGCPJ-UHFFFAOYSA-N 1 0 129.178 1.194 40 0 ADABRO FCCC[C@@H]1CCCC[NH2+]1 5369359 169077534 /nfs/dbraw/zinc/07/75/34/169077534.db2.gz RVCAEFBNJLASPU-QMMMGPOBSA-N 1 0 145.221 1.878 40 0 ADABRO FCCC[C@H]1CCCC[NH2+]1 1765936 169078215 /nfs/dbraw/zinc/07/82/15/169078215.db2.gz RVCAEFBNJLASPU-MRVPVSSYSA-N 1 0 145.221 1.878 40 0 ADABRO FC[C@H]1CCC[N@@H+]1CC1=CCCOC1 336317594 169078235 /nfs/dbraw/zinc/07/82/35/169078235.db2.gz MWPDARFLTDZGEJ-LLVKDONJSA-N 1 0 199.269 1.767 40 0 ADABRO FCC[NH2+]C1CCCCC1 1736777 169078694 /nfs/dbraw/zinc/07/86/94/169078694.db2.gz ZKDLVKWHIHOHSH-UHFFFAOYSA-N 1 0 145.221 1.878 40 0 ADABRO FC[C@@H]1CCC[N@@H+]1CC1=CCCOC1 336317595 169078746 /nfs/dbraw/zinc/07/87/46/169078746.db2.gz MWPDARFLTDZGEJ-NSHDSACASA-N 1 0 199.269 1.767 40 0 ADABRO FCCn1ccc(C[NH2+]C2CC2)n1 95093824 169078948 /nfs/dbraw/zinc/07/89/48/169078948.db2.gz UMLHTYXLWCJGEA-UHFFFAOYSA-N 1 0 183.230 1.105 40 0 ADABRO F[C@H]1C[NH2+]CC[C@H]1C1CCC1 95704800 169080558 /nfs/dbraw/zinc/08/05/58/169080558.db2.gz BPBZZUIWAPZSOJ-IUCAKERBSA-N 1 0 157.232 1.734 40 0 ADABRO Fc1cc2c(cc1F)C[NH2+]C2 95347427 169082048 /nfs/dbraw/zinc/08/20/48/169082048.db2.gz OOTOCEVRELBOSL-UHFFFAOYSA-N 1 0 155.147 1.568 40 0 ADABRO Fc1ccc(CN[C@@H]2CC[NH2+]C2)cc1 72202840 169082457 /nfs/dbraw/zinc/08/24/57/169082457.db2.gz IBDUUDCIZIJWGF-LLVKDONJSA-N 1 0 194.253 1.277 40 0 ADABRO Fc1ccc(OC[C@H]2CCC[NH2+]2)nc1 51866481 169082793 /nfs/dbraw/zinc/08/27/93/169082793.db2.gz RQPMTQBNNJCJFJ-SECBINFHSA-N 1 0 196.225 1.352 40 0 ADABRO Fc1ccc(OCC2C[NH2+]C2)cc1F 39953909 169083038 /nfs/dbraw/zinc/08/30/38/169083038.db2.gz PEARRNUPGIUTKI-UHFFFAOYSA-N 1 0 199.200 1.563 40 0 ADABRO Fc1ccc(F)c(OC2C[NH2+]C2)c1 70820007 169083091 /nfs/dbraw/zinc/08/30/91/169083091.db2.gz XECNNPZISUHUNI-UHFFFAOYSA-N 1 0 185.173 1.315 40 0 ADABRO Fc1ccc(CN[C@H]2CC[NH2+]C2)cc1 72202841 169083112 /nfs/dbraw/zinc/08/31/12/169083112.db2.gz IBDUUDCIZIJWGF-NSHDSACASA-N 1 0 194.253 1.277 40 0 ADABRO Fc1ccc(OC[C@@H]2CCC[NH2+]2)nc1 51866478 169083339 /nfs/dbraw/zinc/08/33/39/169083339.db2.gz RQPMTQBNNJCJFJ-VIFPVBQESA-N 1 0 196.225 1.352 40 0 ADABRO Fc1ccc(OCC[NH2+]C2CC2)cc1 20361144 169083430 /nfs/dbraw/zinc/08/34/30/169083430.db2.gz OXNIUVGQQFDXQV-UHFFFAOYSA-N 1 0 195.237 1.957 40 0 ADABRO Fc1ccc(F)c(C2C[NH2+]C2)c1 44135328 169083514 /nfs/dbraw/zinc/08/35/14/169083514.db2.gz YQSWWRARVGGKMP-UHFFFAOYSA-N 1 0 169.174 1.652 40 0 ADABRO Fc1ccc2c(c1)OCC[C@@]21CC[NH2+]1 306145885 169083966 /nfs/dbraw/zinc/08/39/66/169083966.db2.gz URODBDFRHKKWST-NSHDSACASA-N 1 0 193.221 1.797 40 0 ADABRO Fc1ccc([C@@H]2C[NH2+]CCCN2)cc1 22462453 169084428 /nfs/dbraw/zinc/08/44/28/169084428.db2.gz OXKNIHOYPDELEZ-NSHDSACASA-N 1 0 194.253 1.450 40 0 ADABRO Fc1ccc2c(c1)OCC[C@]21CC[NH2+]1 306145884 169084533 /nfs/dbraw/zinc/08/45/33/169084533.db2.gz URODBDFRHKKWST-LLVKDONJSA-N 1 0 193.221 1.797 40 0 ADABRO Fc1ccc([C@]23C[NH2+]C[C@H]2C3)cc1 27526985 169084624 /nfs/dbraw/zinc/08/46/24/169084624.db2.gz SDJYZGPQPJAGDG-KOLCDFICSA-N 1 0 177.222 1.687 40 0 ADABRO Fc1ccc([C@@]23C[NH2+]C[C@@H]2C3)cc1 27526983 169084676 /nfs/dbraw/zinc/08/46/76/169084676.db2.gz SDJYZGPQPJAGDG-GXSJLCMTSA-N 1 0 177.222 1.687 40 0 ADABRO Fc1ccc2c(c1)[C@]1(CC[NH2+]1)CCO2 306145681 169085104 /nfs/dbraw/zinc/08/51/04/169085104.db2.gz NJAMMIHXOBMUNB-NSHDSACASA-N 1 0 193.221 1.797 40 0 ADABRO Fc1ccc2c(c1)[C@@]1(CC[NH2+]1)CCO2 306145680 169085108 /nfs/dbraw/zinc/08/51/08/169085108.db2.gz NJAMMIHXOBMUNB-LLVKDONJSA-N 1 0 193.221 1.797 40 0 ADABRO Fc1cccc(C[C@@H]2C[NH2+]CCO2)c1 71507037 169085527 /nfs/dbraw/zinc/08/55/27/169085527.db2.gz YEWQLLVTLVSGCR-LLVKDONJSA-N 1 0 195.237 1.357 40 0 ADABRO Fc1cccc(C[C@H]2C[NH2+]CCO2)c1 71507038 169085969 /nfs/dbraw/zinc/08/59/69/169085969.db2.gz YEWQLLVTLVSGCR-NSHDSACASA-N 1 0 195.237 1.357 40 0 ADABRO Fc1cccc(CN[C@H]2CC[NH2+]C2)c1 72202906 169086048 /nfs/dbraw/zinc/08/60/48/169086048.db2.gz MGGPWAQEEQHXGW-NSHDSACASA-N 1 0 194.253 1.277 40 0 ADABRO Fc1cccc(F)c1C1C[NH2+]C1 84931315 169086093 /nfs/dbraw/zinc/08/60/93/169086093.db2.gz JVRZZKDCHKTJMC-UHFFFAOYSA-N 1 0 169.174 1.652 40 0 ADABRO Fc1cccc(CN[C@@H]2CC[NH2+]C2)c1 72202905 169086335 /nfs/dbraw/zinc/08/63/35/169086335.db2.gz MGGPWAQEEQHXGW-LLVKDONJSA-N 1 0 194.253 1.277 40 0 ADABRO Fc1cccc([C@H]2C[NH2+]CCCN2)c1 22462448 169087465 /nfs/dbraw/zinc/08/74/65/169087465.db2.gz KYRIRQVVVKBTIE-LLVKDONJSA-N 1 0 194.253 1.450 40 0 ADABRO Fc1cccc2c3c([nH]c12)C[NH2+]CC3 39829377 169087574 /nfs/dbraw/zinc/08/75/74/169087574.db2.gz UBESNLJNUZHDHF-UHFFFAOYSA-N 1 0 190.221 1.953 40 0 ADABRO Fc1cccc2c1C[NH2+]CCC2 96526124 169087776 /nfs/dbraw/zinc/08/77/76/169087776.db2.gz ZLJPRYAWVBYMNU-UHFFFAOYSA-N 1 0 165.211 1.862 40 0 ADABRO Fc1cccc([C@@]23C[NH2+]C[C@@H]2C3)c1 27526980 169088070 /nfs/dbraw/zinc/08/80/70/169088070.db2.gz AZKSWVYQJSJCLL-GXSJLCMTSA-N 1 0 177.222 1.687 40 0 ADABRO Fc1ccccc1C[C@H]1C[NH2+]CCO1 71507034 169088108 /nfs/dbraw/zinc/08/81/08/169088108.db2.gz QDVVZOGDJMSSLQ-JTQLQIEISA-N 1 0 195.237 1.357 40 0 ADABRO Fc1ccccc1C[C@H]1CC[NH2+]C1 39169681 169088145 /nfs/dbraw/zinc/08/81/45/169088145.db2.gz QOURVRXOUYVMGM-SECBINFHSA-N 1 0 179.238 1.978 40 0 ADABRO Fc1cccc([C@]23C[NH2+]C[C@H]2C3)c1 27526982 169088325 /nfs/dbraw/zinc/08/83/25/169088325.db2.gz AZKSWVYQJSJCLL-KOLCDFICSA-N 1 0 177.222 1.687 40 0 ADABRO Fc1ccccc1CN[C@@H]1CC[NH2+]C1 72202935 169088330 /nfs/dbraw/zinc/08/83/30/169088330.db2.gz DQQZHIYIUKISPZ-SNVBAGLBSA-N 1 0 194.253 1.277 40 0 ADABRO Fc1ccccc1C[C@@H]1CC[NH2+]C1 39169680 169088352 /nfs/dbraw/zinc/08/83/52/169088352.db2.gz QOURVRXOUYVMGM-VIFPVBQESA-N 1 0 179.238 1.978 40 0 ADABRO Fc1ccccc1C[C@@H]1C[NH2+]CCO1 71507033 169088424 /nfs/dbraw/zinc/08/84/24/169088424.db2.gz QDVVZOGDJMSSLQ-SNVBAGLBSA-N 1 0 195.237 1.357 40 0 ADABRO Fc1ccccc1CN[C@H]1CC[NH2+]C1 72202936 169088504 /nfs/dbraw/zinc/08/85/04/169088504.db2.gz DQQZHIYIUKISPZ-JTQLQIEISA-N 1 0 194.253 1.277 40 0 ADABRO Fc1ccccc1[C@]12C[NH2+]C[C@H]1C2 212014346 169088869 /nfs/dbraw/zinc/08/88/69/169088869.db2.gz FCEFAHAZZIFCRL-LDYMZIIASA-N 1 0 177.222 1.687 40 0 ADABRO Fc1cnccc1[C@H]1CCC[NH2+]1 78677518 169089018 /nfs/dbraw/zinc/08/90/18/169089018.db2.gz FVKZOXRTXOACOX-SECBINFHSA-N 1 0 166.199 1.645 40 0 ADABRO Fc1cncc([C@H]2CCC[NH2+]2)c1 69841663 169089118 /nfs/dbraw/zinc/08/91/18/169089118.db2.gz QDAJHTQUEOFGCL-SECBINFHSA-N 1 0 166.199 1.645 40 0 ADABRO Fc1cccnc1OC[C@H]1CCC[NH2+]1 54701234 169089304 /nfs/dbraw/zinc/08/93/04/169089304.db2.gz AHYURHPAQCRRSL-MRVPVSSYSA-N 1 0 196.225 1.352 40 0 ADABRO Fc1cnccc1[C@@H]1CCC[NH2+]1 78677514 169089353 /nfs/dbraw/zinc/08/93/53/169089353.db2.gz FVKZOXRTXOACOX-VIFPVBQESA-N 1 0 166.199 1.645 40 0 ADABRO Fc1cncc(N2CCC[NH2+]CC2)c1 43461287 169089365 /nfs/dbraw/zinc/08/93/65/169089365.db2.gz HPTNSDZGGOBDNL-UHFFFAOYSA-N 1 0 195.241 1.020 40 0 in-vitro ADABRO Fc1cncc([C@@H]2CCC[NH2+]2)c1 69841661 169089618 /nfs/dbraw/zinc/08/96/18/169089618.db2.gz QDAJHTQUEOFGCL-VIFPVBQESA-N 1 0 166.199 1.645 40 0 ADABRO Fc1ccccc1[C@@]12C[NH2+]C[C@@H]1C2 212014547 169089825 /nfs/dbraw/zinc/08/98/25/169089825.db2.gz FCEFAHAZZIFCRL-KWQFWETISA-N 1 0 177.222 1.687 40 0 ADABRO Fc1cccnc1OC[C@@H]1CCC[NH2+]1 54701233 169089868 /nfs/dbraw/zinc/08/98/68/169089868.db2.gz AHYURHPAQCRRSL-QMMMGPOBSA-N 1 0 196.225 1.352 40 0 ADABRO [NH3+]C[C@H]1CC[C@@H]1C(F)F 82163070 169216607 /nfs/dbraw/zinc/21/66/07/169216607.db2.gz CEQDXDODAJPJOE-UHNVWZDZSA-N 1 0 135.157 1.236 40 0 ADABRO NC(=[NH2+])CC(F)(F)Cl 199770111 169135730 /nfs/dbraw/zinc/13/57/30/169135730.db2.gz ADSLBSHQURZEJE-UHFFFAOYSA-N 1 0 142.536 1.144 40 0 ADABRO NC(=[NH2+])CCCc1ccncc1 89228986 169135799 /nfs/dbraw/zinc/13/57/99/169135799.db2.gz DVZSWNGLVKHMBK-UHFFFAOYSA-N 1 0 163.224 1.340 40 0 ADABRO NC(=[NH2+])Cc1cc(Cl)ccc1F 75932124 169135864 /nfs/dbraw/zinc/13/58/64/169135864.db2.gz HXZXIQBWNPXCQB-UHFFFAOYSA-N 1 0 186.617 1.958 40 0 ADABRO NC(=[NH2+])Cc1cc(F)cc(F)c1 49347737 169135919 /nfs/dbraw/zinc/13/59/19/169135919.db2.gz NJQCYFNQBCKJEP-UHFFFAOYSA-N 1 0 170.162 1.443 40 0 ADABRO NC(=[NH2+])/C=C/c1ccccc1 34343044 169135989 /nfs/dbraw/zinc/13/59/89/169135989.db2.gz GDYXPZCCNRBQNS-VOTSOKGWSA-N 1 0 146.193 1.636 40 0 in-vitro ADABRO NC(=[NH2+])Cc1cc(F)cc(F)c1F 104480796 169136075 /nfs/dbraw/zinc/13/60/75/169136075.db2.gz ZWHIMTVDISONQZ-UHFFFAOYSA-N 1 0 188.152 1.582 40 0 ADABRO NC(=[NH2+])CCc1ccco1 26898033 169136079 /nfs/dbraw/zinc/13/60/79/169136079.db2.gz GHSYLNRDMALMHR-UHFFFAOYSA-N 1 0 138.170 1.148 40 0 ADABRO NC(=[NH2+])CSc1ccc(F)cc1 19848161 169136154 /nfs/dbraw/zinc/13/61/54/169136154.db2.gz WPTDKAKGYKBZBB-UHFFFAOYSA-N 1 0 184.239 1.854 40 0 ADABRO NC(=[NH2+])CCOc1ccc(F)cc1 19425037 169136246 /nfs/dbraw/zinc/13/62/46/169136246.db2.gz PSIBVIUIFFHABH-UHFFFAOYSA-N 1 0 182.198 1.531 40 0 ADABRO NC(=[NH2+])CCOc1ccccc1 19517722 169136278 /nfs/dbraw/zinc/13/62/78/169136278.db2.gz PJIRAGUNSHIUDN-UHFFFAOYSA-N 1 0 164.208 1.391 40 0 ADABRO NC(=[NH2+])COc1ccc(F)c(F)c1 57542237 169136308 /nfs/dbraw/zinc/13/63/08/169136308.db2.gz UBMFSQMFQPQHKA-UHFFFAOYSA-N 1 0 186.161 1.280 40 0 ADABRO NC(=[NH2+])CCCc1cccnc1 38339235 169136442 /nfs/dbraw/zinc/13/64/42/169136442.db2.gz UYRFJJJSEKLZRY-UHFFFAOYSA-N 1 0 163.224 1.340 40 0 ADABRO NC(=[NH2+])COc1cc(F)ccc1F 70820039 169136502 /nfs/dbraw/zinc/13/65/02/169136502.db2.gz SHFMCBAOQSCRRW-UHFFFAOYSA-N 1 0 186.161 1.280 40 0 ADABRO NC(=[NH2+])Cc1c(F)cccc1F 1439069 169136506 /nfs/dbraw/zinc/13/65/06/169136506.db2.gz BYLJRRVZMJRGRK-UHFFFAOYSA-N 1 0 170.162 1.443 40 0 ADABRO NC(=[NH2+])COc1ccc(F)cc1F 55364108 169136514 /nfs/dbraw/zinc/13/65/14/169136514.db2.gz NLUAFNPCDFSJTE-UHFFFAOYSA-N 1 0 186.161 1.280 40 0 ADABRO NC(=[NH2+])CCOCc1ccco1 19518187 169136619 /nfs/dbraw/zinc/13/66/19/169136619.db2.gz ZPOIGHMKSBAVPO-UHFFFAOYSA-N 1 0 168.196 1.122 40 0 ADABRO NC(=[NH2+])Cc1cc(F)c(F)c(F)c1 104527269 169136745 /nfs/dbraw/zinc/13/67/45/169136745.db2.gz UOHWTTVQBUJYCB-UHFFFAOYSA-N 1 0 188.152 1.582 40 0 ADABRO NC(=[NH2+])COc1ccccc1F 55364095 169136771 /nfs/dbraw/zinc/13/67/71/169136771.db2.gz JNVRFIVVALLIOQ-UHFFFAOYSA-N 1 0 168.171 1.140 40 0 ADABRO NC(=[NH2+])CCCOCc1ccccc1 19509593 169136813 /nfs/dbraw/zinc/13/68/13/169136813.db2.gz SQLGTCKSKNWVFZ-UHFFFAOYSA-N 1 0 192.262 1.919 40 0 ADABRO NC(=[NH2+])Cc1c[nH]c2ccccc12 1439373 169136880 /nfs/dbraw/zinc/13/68/80/169136880.db2.gz GXFFJBLDPMTOJJ-UHFFFAOYSA-N 1 0 173.219 1.646 40 0 ADABRO NC(=[NH2+])Cc1cc(F)ccc1F 4203554 169136934 /nfs/dbraw/zinc/13/69/34/169136934.db2.gz DIPNLCCOSPWYMG-UHFFFAOYSA-N 1 0 170.162 1.443 40 0 ADABRO NC(=[NH2+])C1(N=O)CCCCC1 4887543 169136994 /nfs/dbraw/zinc/13/69/94/169136994.db2.gz ARUWVUWSCPDEPI-UHFFFAOYSA-N 1 0 155.201 1.392 40 0 ADABRO NC(=[NH2+])CCOCc1ccccc1 19504493 169137023 /nfs/dbraw/zinc/13/70/23/169137023.db2.gz ZYTRAROMIZDARW-UHFFFAOYSA-N 1 0 178.235 1.529 40 0 ADABRO NC(=[NH2+])Cc1ccc(F)c(F)c1F 75932127 169137747 /nfs/dbraw/zinc/13/77/47/169137747.db2.gz HJTMKNYBIOAIKF-UHFFFAOYSA-N 1 0 188.152 1.582 40 0 ADABRO NC(=[NH2+])NCc1ccc2ccccc2c1 1571130 169137791 /nfs/dbraw/zinc/13/77/91/169137791.db2.gz AAFHMXFNAXXOPF-UHFFFAOYSA-N 1 0 199.257 1.823 40 0 ADABRO NC(=[NH2+])Cc1cccc(F)c1F 36888680 169137802 /nfs/dbraw/zinc/13/78/02/169137802.db2.gz MYUWILLYDZCMGE-UHFFFAOYSA-N 1 0 170.162 1.443 40 0 ADABRO NC(=[NH2+])Cc1ccc2occc2c1 84288687 169137868 /nfs/dbraw/zinc/13/78/68/169137868.db2.gz ZAAVQKYAOWWJTO-UHFFFAOYSA-N 1 0 174.203 1.911 40 0 ADABRO NC(=[NH2+])Cc1ccc(Cl)cc1F 75932122 169138490 /nfs/dbraw/zinc/13/84/90/169138490.db2.gz MKRQPYZYDDGIGJ-UHFFFAOYSA-N 1 0 186.617 1.958 40 0 ADABRO NC(=[NH2+])NCCc1ccc(Cl)cc1 1742345 169138495 /nfs/dbraw/zinc/13/84/95/169138495.db2.gz DTOKLFDSWKGLOX-UHFFFAOYSA-N 1 0 197.669 1.366 40 0 ADABRO NC(=[NH2+])SCC(=O)c1ccccc1 4768951 169138886 /nfs/dbraw/zinc/13/88/86/169138886.db2.gz VKTXBIXUWZSASY-UHFFFAOYSA-N 1 0 194.259 1.496 40 0 ADABRO NC(=[NH2+])SCc1cccs1 17289425 169138989 /nfs/dbraw/zinc/13/89/89/169138989.db2.gz SVYNYKWNIXFYQB-UHFFFAOYSA-N 1 0 172.278 1.875 40 0 ADABRO NC(=[NH2+])c1c(F)ccc(F)c1Cl 199753975 169138994 /nfs/dbraw/zinc/13/89/94/169138994.db2.gz DMGQAGRZCXVJSO-UHFFFAOYSA-N 1 0 190.580 1.902 40 0 ADABRO NC(=[NH2+])Sc1ccccc1 4203785 169139024 /nfs/dbraw/zinc/13/90/24/169139024.db2.gz HYCHUWFLXGGFDZ-UHFFFAOYSA-N 1 0 152.222 1.672 40 0 ADABRO NC(=[NH2+])Oc1ccc(Cl)cc1 1670681 169139413 /nfs/dbraw/zinc/13/94/13/169139413.db2.gz AXJWTRIFRLYPEF-UHFFFAOYSA-N 1 0 170.599 1.612 40 0 ADABRO NC(=[NH2+])c1cc2ccccc2[nH]1 26898046 169139442 /nfs/dbraw/zinc/13/94/42/169139442.db2.gz NUNZGJKXTJMXGY-UHFFFAOYSA-N 1 0 159.192 1.452 40 0 ADABRO NC(=[NH2+])c1cc(F)ccc1F 1437480 169139576 /nfs/dbraw/zinc/13/95/76/169139576.db2.gz USLJPLCTOMDPMF-UHFFFAOYSA-N 1 0 156.135 1.249 40 0 in-vitro ADABRO NC(=[NH2+])c1c(F)cc(Cl)cc1F 199561910 169139583 /nfs/dbraw/zinc/13/95/83/169139583.db2.gz MUWBLXBEFUIUHZ-UHFFFAOYSA-N 1 0 190.580 1.902 40 0 ADABRO NC(=[NH2+])N[C@@H]1CCc2ccccc2C1 4692115 169139587 /nfs/dbraw/zinc/13/95/87/169139587.db2.gz MRLPNZNPYAYBIK-SNVBAGLBSA-N 1 0 189.262 1.027 40 0 ADABRO NC(=[NH2+])c1cc(F)c(Cl)cc1F 117414964 169139621 /nfs/dbraw/zinc/13/96/21/169139621.db2.gz YVJCVIGJLDEONB-UHFFFAOYSA-N 1 0 190.580 1.902 40 0 ADABRO NC(=[NH2+])N[C@H]1CCCc2ccccc21 4692116 169139737 /nfs/dbraw/zinc/13/97/37/169139737.db2.gz VWVAVUXUWWNTMT-JTQLQIEISA-N 1 0 189.262 1.547 40 0 ADABRO NC(=[NH2+])SCCc1ccccn1 3954015 169139872 /nfs/dbraw/zinc/13/98/72/169139872.db2.gz ZPWUWFMWXOZRCW-UHFFFAOYSA-N 1 0 181.264 1.251 40 0 in-vitro ADABRO NC(=[NH2+])c1cc2ccccc2oc1=O 5604910 169139975 /nfs/dbraw/zinc/13/99/75/169139975.db2.gz LTHZWJRECGWVPK-UHFFFAOYSA-N 1 0 188.186 1.077 40 0 ADABRO NC(=[NH2+])SC[C@H](O)c1ccccc1 17023594 169140069 /nfs/dbraw/zinc/14/00/69/169140069.db2.gz YSCKNNVKJRPAEK-QMMMGPOBSA-N 1 0 196.275 1.347 40 0 ADABRO NC(=[NH2+])N[C@@H]1CCCc2ccccc21 8613194 169140221 /nfs/dbraw/zinc/14/02/21/169140221.db2.gz VWVAVUXUWWNTMT-SNVBAGLBSA-N 1 0 189.262 1.547 40 0 ADABRO NC(=[NH2+])c1cc(F)c(F)c(F)c1F 1442871 169140235 /nfs/dbraw/zinc/14/02/35/169140235.db2.gz GWGYDRLEQHDALW-UHFFFAOYSA-N 1 0 192.115 1.527 40 0 ADABRO NC(=[NH2+])SC[C@@H](O)c1ccccc1 16911607 169140300 /nfs/dbraw/zinc/14/03/00/169140300.db2.gz YSCKNNVKJRPAEK-MRVPVSSYSA-N 1 0 196.275 1.347 40 0 ADABRO NC(=[NH2+])SCc1ccncc1 36404948 169140310 /nfs/dbraw/zinc/14/03/10/169140310.db2.gz LVEMROJFCIAJIX-UHFFFAOYSA-N 1 0 167.237 1.208 40 0 ADABRO NC(=[NH2+])c1ccc2cc[nH]c2c1 95617100 169140622 /nfs/dbraw/zinc/14/06/22/169140622.db2.gz DJLHTAIFMAKJST-UHFFFAOYSA-N 1 0 159.192 1.452 40 0 in-vitro ADABRO NC(=[NH2+])c1nccc2ccccc12 1439374 169140654 /nfs/dbraw/zinc/14/06/54/169140654.db2.gz SOALZIXOHAYZBQ-UHFFFAOYSA-N 1 0 171.203 1.519 40 0 ADABRO NC(=[NH2+])c1ccc(OC(F)F)cc1 26442126 169140667 /nfs/dbraw/zinc/14/06/67/169140667.db2.gz BXPAORVORHCUJY-UHFFFAOYSA-N 1 0 186.161 1.572 40 0 ADABRO NC(=[NH2+])c1cccc(-c2ccncc2)n1 67173629 169140673 /nfs/dbraw/zinc/14/06/73/169140673.db2.gz DENLQFGSVCWNIR-UHFFFAOYSA-N 1 0 198.229 1.428 40 0 ADABRO NC(=[NH2+])c1cccnc1Cl 85217568 169140699 /nfs/dbraw/zinc/14/06/99/169140699.db2.gz VZMZEHUJMNONNA-UHFFFAOYSA-N 1 0 155.588 1.019 40 0 ADABRO NC(=[NH2+])c1ccc(F)c(F)c1F 1442865 169140903 /nfs/dbraw/zinc/14/09/03/169140903.db2.gz IGKHUNZTECRVIO-UHFFFAOYSA-N 1 0 174.125 1.388 40 0 ADABRO NC(=[NH2+])c1ccncc1Cl 199558045 169140951 /nfs/dbraw/zinc/14/09/51/169140951.db2.gz CWKUXSHFTWMUDY-UHFFFAOYSA-N 1 0 155.588 1.019 40 0 ADABRO NC(=[NH2+])c1cccc(Cl)c1F 75915113 169140963 /nfs/dbraw/zinc/14/09/63/169140963.db2.gz RFPPSHOTEFAIKH-UHFFFAOYSA-N 1 0 172.590 1.763 40 0 in-vitro ADABRO NC(=[NH2+])c1ccc2[nH]ccc2c1 1439372 169141239 /nfs/dbraw/zinc/14/12/39/169141239.db2.gz DAUPWONEWDTPEP-UHFFFAOYSA-N 1 0 159.192 1.452 40 0 ADABRO NC(=[NH2+])c1ncc(Cl)cc1Cl 54965458 169141363 /nfs/dbraw/zinc/14/13/63/169141363.db2.gz WQPBUGUGBDOQFB-UHFFFAOYSA-N 1 0 190.033 1.672 40 0 ADABRO NC(=[NH2+])c1ccc(N)cc1Cl 61856769 169141460 /nfs/dbraw/zinc/14/14/60/169141460.db2.gz WNRVJGZINHPVSX-UHFFFAOYSA-N 1 0 169.615 1.206 40 0 ADABRO NC(=[NH2+])n1nccc1-c1ccccc1 5604569 169141495 /nfs/dbraw/zinc/14/14/95/169141495.db2.gz DJVHPZGRQDHADO-UHFFFAOYSA-N 1 0 186.218 1.292 40 0 ADABRO NC(=[NH2+])c1cccc(-c2cccnc2)n1 67173627 169141519 /nfs/dbraw/zinc/14/15/19/169141519.db2.gz OGEUBIGCKMRTKX-UHFFFAOYSA-N 1 0 198.229 1.428 40 0 ADABRO NC(=[NH2+])c1ccc2occc2c1 2540096 169141568 /nfs/dbraw/zinc/14/15/68/169141568.db2.gz UVNHEZDLZLMVBP-UHFFFAOYSA-N 1 0 160.176 1.717 40 0 ADABRO NC(=[NH2+])c1cccc(F)c1F 1437474 169141654 /nfs/dbraw/zinc/14/16/54/169141654.db2.gz PURKPCSWBVOSQH-UHFFFAOYSA-N 1 0 156.135 1.249 40 0 in-vitro ADABRO NC(=[NH2+])c1cccc2ncccc12 196476956 169141715 /nfs/dbraw/zinc/14/17/15/169141715.db2.gz VWGGSKJRJPAFCB-UHFFFAOYSA-N 1 0 171.203 1.519 40 0 ADABRO NC(=[NH2+])c1cccc(-c2ccccn2)n1 67173626 169141752 /nfs/dbraw/zinc/14/17/52/169141752.db2.gz MUMXOFRZTRFPJF-UHFFFAOYSA-N 1 0 198.229 1.428 40 0 ADABRO NC(=[NH2+])c1cncc(Cl)c1 49581973 169141917 /nfs/dbraw/zinc/14/19/17/169141917.db2.gz XYWOOUACBNTLHD-UHFFFAOYSA-N 1 0 155.588 1.019 40 0 ADABRO [NH2+]=C(c1ccccc1)N1CCOCC1 59925203 169142481 /nfs/dbraw/zinc/14/24/81/169142481.db2.gz WPLRTPIUJUFPAI-UHFFFAOYSA-N 1 0 190.246 1.344 40 0 ADABRO [NH2+]=C(c1cccnc1)N1CCCC1 62995369 169142843 /nfs/dbraw/zinc/14/28/43/169142843.db2.gz GZZWRENJBDCNNL-UHFFFAOYSA-N 1 0 175.235 1.503 40 0 ADABRO [NH2+]=C1CCCC1 34762636 169143287 /nfs/dbraw/zinc/14/32/87/169143287.db2.gz HMZHPDZCVINDPO-UHFFFAOYSA-N 1 0 83.134 1.580 40 0 ADABRO NC(=O)C1CC[NH+](C2CCCC2)CC1 35588011 169148181 /nfs/dbraw/zinc/14/81/81/169148181.db2.gz PESMSAUSZVDYHK-UHFFFAOYSA-N 1 0 196.294 1.126 40 0 ADABRO [NH3+]C/C=C\c1ccccn1 4824223 169169493 /nfs/dbraw/zinc/16/94/93/169169493.db2.gz IXKUENAQVCAZAS-HYXAFXHYSA-N 1 0 134.182 1.054 40 0 ADABRO [NH3+]C1(CCCO)CCCCC1 1671787 169169557 /nfs/dbraw/zinc/16/95/57/169169557.db2.gz XBZKGBLCDQHZOZ-UHFFFAOYSA-N 1 0 157.257 1.421 40 0 ADABRO [NH3+]C/C=C/c1ccncc1 69049651 169169580 /nfs/dbraw/zinc/16/95/80/169169580.db2.gz KOZMKKDQRHAAIG-OWOJBTEDSA-N 1 0 134.182 1.054 40 0 in-vitro ADABRO [NH3+]C1(c2cccnc2)CCCC1 37761383 169169989 /nfs/dbraw/zinc/16/99/89/169169989.db2.gz NMJDKYZYBMUSCS-UHFFFAOYSA-N 1 0 162.236 1.810 40 0 ADABRO [NH3+]C1(c2ccnc(Cl)c2)CC1 83270909 169170026 /nfs/dbraw/zinc/17/00/26/169170026.db2.gz OHMWFACDYCRXQH-UHFFFAOYSA-N 1 0 168.627 1.683 40 0 ADABRO [NH3+]C1(c2cccs2)CCOCC1 52902402 169170086 /nfs/dbraw/zinc/17/00/86/169170086.db2.gz MOHJPQBAASDJGP-UHFFFAOYSA-N 1 0 183.276 1.713 40 0 in-vitro ADABRO NC1=[NH+]N(c2ccc(F)cc2)CC1 34592831 169171389 /nfs/dbraw/zinc/17/13/89/169171389.db2.gz UKEIKMJWTWLISN-UHFFFAOYSA-N 1 0 179.198 1.308 40 0 ADABRO NC1=[NH+]N(c2ccc(Cl)cc2)CC1 12357257 169171436 /nfs/dbraw/zinc/17/14/36/169171436.db2.gz ZTCZCIBPDMLGCD-UHFFFAOYSA-N 1 0 195.653 1.822 40 0 ADABRO [NH3+]C1CCC(OCC2CC2)CC1 55143181 169171983 /nfs/dbraw/zinc/17/19/83/169171983.db2.gz VQVVFYUZDFOHRA-UHFFFAOYSA-N 1 0 169.268 1.683 40 0 ADABRO [NH3+]C1C2(CCCC2)OC12CCCC2 225751316 169172202 /nfs/dbraw/zinc/17/22/02/169172202.db2.gz HVADXKMDQAXXQQ-UHFFFAOYSA-N 1 0 181.279 1.970 40 0 ADABRO [NH3+]C1CCC(NC(=O)CC2CC2)CC1 49728913 169172243 /nfs/dbraw/zinc/17/22/43/169172243.db2.gz RFJVSZVIBOZGEA-UHFFFAOYSA-N 1 0 196.294 1.173 40 0 ADABRO [NH3+]C1CC(CO)(c2ccccc2)C1 72208607 169172262 /nfs/dbraw/zinc/17/22/62/169172262.db2.gz HFVOQQFCWWIBGW-UHFFFAOYSA-N 1 0 177.247 1.038 40 0 ADABRO [NH3+]C1CCC(Nc2ccccn2)CC1 51693822 169172358 /nfs/dbraw/zinc/17/23/58/169172358.db2.gz QQJKATBTUNOFBF-UHFFFAOYSA-N 1 0 191.278 1.763 40 0 ADABRO [NH3+]C1CC2(C1)CC(O)(C(F)(F)F)C2 57218920 169172555 /nfs/dbraw/zinc/17/25/55/169172555.db2.gz FRSUAPFITHYPTB-UHFFFAOYSA-N 1 0 195.184 1.181 40 0 ADABRO [NH3+]C1C2CCC1CC2 75518195 169172640 /nfs/dbraw/zinc/17/26/40/169172640.db2.gz FFEOZXJNAVXZRS-UHFFFAOYSA-N 1 0 111.188 1.134 40 0 ADABRO [NH2+]=C1N[C@@H](c2ccccc2)CS1 5553463 169172759 /nfs/dbraw/zinc/17/27/59/169172759.db2.gz VMXKVUZBDSURAV-MRVPVSSYSA-N 1 0 178.260 1.789 40 0 ADABRO [NH2+]=C1N[C@H](c2ccccc2)CS1 5553461 169172803 /nfs/dbraw/zinc/17/28/03/169172803.db2.gz VMXKVUZBDSURAV-QMMMGPOBSA-N 1 0 178.260 1.789 40 0 ADABRO [NH3+]C1CCC(CCCO)CC1 217768113 169172849 /nfs/dbraw/zinc/17/28/49/169172849.db2.gz BCSSUFDTQVABGU-UHFFFAOYSA-N 1 0 157.257 1.276 40 0 ADABRO [NH3+]C1C[C@@H]2CCC[C@H](C1)C2=O 85385928 169173541 /nfs/dbraw/zinc/17/35/41/169173541.db2.gz JOQIEAIFBWOMDU-DHBOJHSNSA-N 1 0 153.225 1.093 40 0 ADABRO [NH3+]C1COC2(CCCCC2)OC1 34625841 169173749 /nfs/dbraw/zinc/17/37/49/169173749.db2.gz XXMCFZMUZGMUAA-UHFFFAOYSA-N 1 0 171.240 1.021 40 0 ADABRO [NH3+]C1[C@H]2CCCC[C@@H]12 14000268 169173779 /nfs/dbraw/zinc/17/37/79/169173779.db2.gz DYJJOXPTDCNLEF-MEKDEQNOSA-N 1 0 111.188 1.134 40 0 ADABRO [NH3+]C1C[C@@H]2CCCC[C@H]2C1 82410384 169173880 /nfs/dbraw/zinc/17/38/80/169173880.db2.gz ZLYYAOCQVXELAW-YUMQZZPRSA-N 1 0 139.242 1.914 40 0 ADABRO [NH3+]C1C[C@H]2CCCC[C@@H]2C1 82410385 169173919 /nfs/dbraw/zinc/17/39/19/169173919.db2.gz ZLYYAOCQVXELAW-HTQZYQBOSA-N 1 0 139.242 1.914 40 0 ADABRO [NH3+]CC1(COCC2CCCC2)CC1 217798119 169177783 /nfs/dbraw/zinc/17/77/83/169177783.db2.gz FPHLJZVURTWLHE-UHFFFAOYSA-N 1 0 183.295 1.932 40 0 ADABRO [NH3+]CC1([C@@H](O)C2CCCCC2)CC1 96527038 169178061 /nfs/dbraw/zinc/17/80/61/169178061.db2.gz SEIOZNMAICXQKB-JTQLQIEISA-N 1 0 183.295 1.667 40 0 ADABRO [NH3+]CC1(c2cc(C3CC3)on2)CC1 72220676 169178066 /nfs/dbraw/zinc/17/80/66/169178066.db2.gz ANSPNXOEYHSBKA-UHFFFAOYSA-N 1 0 178.235 1.542 40 0 ADABRO [NH3+]CC1([C@H](O)C2CCC2)CCCC1 85396510 169178085 /nfs/dbraw/zinc/17/80/85/169178085.db2.gz XVLHOLOIMGGXSE-SNVBAGLBSA-N 1 0 183.295 1.667 40 0 ADABRO [NH3+]CC1C[C@@H]2CCC[C@H](C1)C2=O 85385924 169178222 /nfs/dbraw/zinc/17/82/22/169178222.db2.gz IIKKRWMWAAZPMH-CBLAIPOGSA-N 1 0 167.252 1.341 40 0 ADABRO [NH3+]CCC(F)(F)C(F)(F)F 34742433 169178731 /nfs/dbraw/zinc/17/87/31/169178731.db2.gz QPURPAZMWFFRHE-UHFFFAOYSA-N 1 0 163.089 1.533 40 0 in-vitro ADABRO [NH3+]CCC(=O)c1ccccc1Cl 44236552 169178781 /nfs/dbraw/zinc/17/87/81/169178781.db2.gz BISCTLDHFLGLOV-UHFFFAOYSA-N 1 0 183.638 1.872 40 0 ADABRO [NH3+]CCC(=O)c1ccc(Cl)cc1 1683210 169179001 /nfs/dbraw/zinc/17/90/01/169179001.db2.gz UPMSXYUQAGTNJD-UHFFFAOYSA-N 1 0 183.638 1.872 40 0 ADABRO [NH3+]CCC(C1CC1)C1CC1 43559409 169179169 /nfs/dbraw/zinc/17/91/69/169179169.db2.gz WLGMERNHAYRSNO-UHFFFAOYSA-N 1 0 139.242 1.771 40 0 ADABRO [NH3+]CCC1(F)CCC1 242728136 169179203 /nfs/dbraw/zinc/17/92/03/169179203.db2.gz YUVWQHNQZSLKNU-UHFFFAOYSA-N 1 0 117.167 1.227 40 0 in-vitro ADABRO [NH3+]CCC1=CCc2ccccc21 32182376 169179550 /nfs/dbraw/zinc/17/95/50/169179550.db2.gz HROPOWFHTDKPDU-UHFFFAOYSA-N 1 0 159.232 1.975 40 0 in-vitro ADABRO [NH3+]CCCC(=O)c1ccccc1 1690262 169179962 /nfs/dbraw/zinc/17/99/62/169179962.db2.gz YVZLEAGJRDBABM-UHFFFAOYSA-N 1 0 163.220 1.608 40 0 ADABRO [NH3+]CCCCCSc1ncccn1 49582379 169180137 /nfs/dbraw/zinc/18/01/37/169180137.db2.gz ZGIMYDPBWMEFRB-UHFFFAOYSA-N 1 0 197.307 1.698 40 0 ADABRO [NH3+]CCCCCc1ccncc1 34088715 169180347 /nfs/dbraw/zinc/18/03/47/169180347.db2.gz HSJIQRNYRSTOFD-UHFFFAOYSA-N 1 0 164.252 1.753 40 0 ADABRO [NH3+]CCCC(=O)N1CCCCCC1 19802407 169180489 /nfs/dbraw/zinc/18/04/89/169180489.db2.gz GWYAQLRKOZCBQI-UHFFFAOYSA-N 1 0 184.283 1.128 40 0 ADABRO [NH3+]CCCCCCCCCO 44367542 169180513 /nfs/dbraw/zinc/18/05/13/169180513.db2.gz NLAPHXHHULDDRT-UHFFFAOYSA-N 1 0 159.273 1.668 40 0 ADABRO [NH3+]CCCCCc1cccnc1 34088709 169181142 /nfs/dbraw/zinc/18/11/42/169181142.db2.gz OEIIEOGCBVXHSU-UHFFFAOYSA-N 1 0 164.252 1.753 40 0 ADABRO [NH3+]CCCC(=O)c1cccs1 44367921 169181221 /nfs/dbraw/zinc/18/12/21/169181221.db2.gz WTDNBFVMPRVJGN-UHFFFAOYSA-N 1 0 169.249 1.670 40 0 ADABRO [NH3+]CCCCCCN1CCCC1=O 104514735 169181428 /nfs/dbraw/zinc/18/14/28/169181428.db2.gz ARKHFOXARSJRGJ-UHFFFAOYSA-N 1 0 184.283 1.128 40 0 ADABRO [NH3+]CCCCCc1ccccn1 34276616 169181592 /nfs/dbraw/zinc/18/15/92/169181592.db2.gz DEDKVPFRCKCITM-UHFFFAOYSA-N 1 0 164.252 1.753 40 0 ADABRO [NH3+]CCCCc1ccc(O)cc1 35785367 169182017 /nfs/dbraw/zinc/18/20/17/169182017.db2.gz IHTJVDOGLJMYTC-UHFFFAOYSA-N 1 0 165.236 1.674 40 0 ADABRO [NH3+]CCCCSc1ncccn1 35722208 169182255 /nfs/dbraw/zinc/18/22/55/169182255.db2.gz YGPJHLGVAOMBTF-UHFFFAOYSA-N 1 0 183.280 1.308 40 0 ADABRO [NH3+]CCCCSC(F)(F)F 71792910 169182760 /nfs/dbraw/zinc/18/27/60/169182760.db2.gz QQZAPULGIDEWGX-UHFFFAOYSA-N 1 0 173.203 1.978 40 0 ADABRO [NH3+]CCCCSc1ccccn1 34502147 169182862 /nfs/dbraw/zinc/18/28/62/169182862.db2.gz NDPGQXDSNFCPMM-UHFFFAOYSA-N 1 0 182.292 1.913 40 0 ADABRO [NH3+]CCCCn1cnc2ccccc21 6188443 169182939 /nfs/dbraw/zinc/18/29/39/169182939.db2.gz BQUQDSMLBPJKLL-UHFFFAOYSA-N 1 0 189.262 1.775 40 0 ADABRO [NH3+]CCCCOC(F)(F)F 71792909 169183082 /nfs/dbraw/zinc/18/30/82/169183082.db2.gz UTGCQRNHDMKJPK-UHFFFAOYSA-N 1 0 157.135 1.262 40 0 ADABRO [NH3+]CCCNc1ccc(Cl)cn1 19511235 169184074 /nfs/dbraw/zinc/18/40/74/169184074.db2.gz BJNCEBQYNUIGEH-UHFFFAOYSA-N 1 0 185.658 1.496 40 0 ADABRO [NH3+]CCCc1cccc(F)c1F 36889047 169185641 /nfs/dbraw/zinc/18/56/41/169185641.db2.gz LJMAVZPZHZNRRW-UHFFFAOYSA-N 1 0 171.190 1.856 40 0 ADABRO [NH3+]CCCc1ccc(CO)cc1 34118882 169185717 /nfs/dbraw/zinc/18/57/17/169185717.db2.gz GRCGXANQOSALLR-UHFFFAOYSA-N 1 0 165.236 1.070 40 0 ADABRO [NH3+]CCCc1ccccc1O 2570866 169185782 /nfs/dbraw/zinc/18/57/82/169185782.db2.gz QWGDENNPWXKGPQ-UHFFFAOYSA-N 1 0 151.209 1.284 40 0 ADABRO [NH3+]CCCc1cc(F)cc(F)c1F 104528000 169185850 /nfs/dbraw/zinc/18/58/50/169185850.db2.gz ODRDBTGTXTYZGV-UHFFFAOYSA-N 1 0 189.180 1.995 40 0 ADABRO [NH3+]CCCc1csc(C2CC2)n1 83275083 169185896 /nfs/dbraw/zinc/18/58/96/169185896.db2.gz FKYLAPCQLJRCCM-UHFFFAOYSA-N 1 0 182.292 1.912 40 0 ADABRO [NH3+]CCCc1nc2c(s1)COCC2 54139412 169185943 /nfs/dbraw/zinc/18/59/43/169185943.db2.gz YXMXOYVAFXWJSI-UHFFFAOYSA-N 1 0 198.291 1.107 40 0 ADABRO Nc1ccccc1CCC[NH3+] 5162245 169186200 /nfs/dbraw/zinc/18/62/00/169186200.db2.gz RWNZAJYVDZRSLW-UHFFFAOYSA-N 1 0 150.225 1.160 40 0 ADABRO [NH3+]CCCc1cc(F)c(F)cc1F 104528005 169186205 /nfs/dbraw/zinc/18/62/05/169186205.db2.gz BXGCOXDZBVWSTQ-UHFFFAOYSA-N 1 0 189.180 1.995 40 0 ADABRO [NH3+]CCN1CCC[C@@H]1c1ccco1 22762994 169186473 /nfs/dbraw/zinc/18/64/73/169186473.db2.gz YSXBIFKBLPCELS-SECBINFHSA-N 1 0 180.251 1.375 40 0 ADABRO NCC[NH+]1CC2CCC(CC2)C1 19365446 169186499 /nfs/dbraw/zinc/18/64/99/169186499.db2.gz CMDZCNVXUJPTRB-UHFFFAOYSA-N 1 0 168.284 1.067 40 0 ADABRO NCC[N@@H+]1CCC[C@H]1C1CCCCC1 32553275 169186556 /nfs/dbraw/zinc/18/65/56/169186556.db2.gz FASNUYHSZNXQKP-LBPRGKRZSA-N 1 0 196.338 1.990 40 0 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/nfs/dbraw/zinc/22/15/86/169221586.db2.gz SRJQMTVOAGWOGP-UHFFFAOYSA-N 1 0 156.616 1.381 40 0 ADABRO [NH3+]Cc1ccc(Cn2cccc2)cc1 38074597 169221622 /nfs/dbraw/zinc/22/16/22/169221622.db2.gz FGZRPXKHPZQSLT-UHFFFAOYSA-N 1 0 186.258 1.995 40 0 ADABRO [NH3+]Cc1ccc(C(F)(F)F)[nH]c1=O 72226561 169221647 /nfs/dbraw/zinc/22/16/47/169221647.db2.gz XHUAJUBZFDTRNJ-UHFFFAOYSA-N 1 0 192.140 1.265 40 0 ADABRO [NH3+]Cc1ccc(-c2ccco2)nc1 12370509 169221650 /nfs/dbraw/zinc/22/16/50/169221650.db2.gz WEPDEUMTQHBFOQ-UHFFFAOYSA-N 1 0 174.203 1.800 40 0 in-vitro ADABRO [NH3+]Cc1ccc(Cl)c(Cl)n1 95930262 169221736 /nfs/dbraw/zinc/22/17/36/169221736.db2.gz SKEILFXWRQXZDR-UHFFFAOYSA-N 1 0 177.034 1.847 40 0 ADABRO [NH3+]Cc1cc2ccncc2[nH]1 45328813 169221795 /nfs/dbraw/zinc/22/17/95/169221795.db2.gz FWCIMVWRHMVZNJ-UHFFFAOYSA-N 1 0 147.181 1.022 40 0 ADABRO [NH3+]Cc1ccc(-c2ccccn2)nc1 67175988 169221810 /nfs/dbraw/zinc/22/18/10/169221810.db2.gz YUSGCLPSBBEIKG-UHFFFAOYSA-N 1 0 185.230 1.602 40 0 ADABRO [NH3+]Cc1cc2ccoc2cn1 82408785 169221859 /nfs/dbraw/zinc/22/18/59/169221859.db2.gz VXNWPQZHJFREMF-UHFFFAOYSA-N 1 0 148.165 1.287 40 0 ADABRO [NH3+]Cc1ccc(Cl)nc1Cl 34567491 169221893 /nfs/dbraw/zinc/22/18/93/169221893.db2.gz NGFZWMGHYIIRAF-UHFFFAOYSA-N 1 0 177.034 1.847 40 0 ADABRO [NH3+]Cc1cc2ncccc2[nH]1 45328854 169221896 /nfs/dbraw/zinc/22/18/96/169221896.db2.gz MOXYTDCSLMGIAY-UHFFFAOYSA-N 1 0 147.181 1.022 40 0 ADABRO [NH3+]Cc1ccc(CCCO)cc1 64874376 169221985 /nfs/dbraw/zinc/22/19/85/169221985.db2.gz HLTSQNCTHSWMHP-UHFFFAOYSA-N 1 0 165.236 1.070 40 0 ADABRO [NH3+]Cc1ccc(CC(F)(F)F)nc1 95761027 169222296 /nfs/dbraw/zinc/22/22/96/169222296.db2.gz MHGLKEFMBVMCEX-UHFFFAOYSA-N 1 0 190.168 1.645 40 0 ADABRO [NH3+]Cc1cc2sccc2cn1 82851041 169222677 /nfs/dbraw/zinc/22/26/77/169222677.db2.gz FTZYNKDAKJGDFE-UHFFFAOYSA-N 1 0 164.233 1.755 40 0 ADABRO [NH3+]Cc1ccc(Cl)c(O)c1 39125647 169222704 /nfs/dbraw/zinc/22/27/04/169222704.db2.gz WNCRPZJAKKZECV-UHFFFAOYSA-N 1 0 157.600 1.504 40 0 ADABRO [NH3+]Cc1ccc(-c2ccoc2)nc1 215686846 169222848 /nfs/dbraw/zinc/22/28/48/169222848.db2.gz WUWYDYMDAYQQQS-UHFFFAOYSA-N 1 0 174.203 1.800 40 0 ADABRO [NH3+]Cc1ccc(Cc2ccco2)[nH]1 226020999 169222908 /nfs/dbraw/zinc/22/29/08/169222908.db2.gz LAGHBRFZBNEHDE-UHFFFAOYSA-N 1 0 176.219 1.657 40 0 ADABRO [NH3+]Cc1ccc(O[C@@H]2CCOC2)cc1 75120768 169223093 /nfs/dbraw/zinc/22/30/93/169223093.db2.gz DABUZBQRLBCVNT-LLVKDONJSA-N 1 0 193.246 1.313 40 0 ADABRO [NH3+]Cc1ccc(NC2CC2)nc1 50423139 169223098 /nfs/dbraw/zinc/22/30/98/169223098.db2.gz UOWGQUZVVBPDDF-UHFFFAOYSA-N 1 0 163.224 1.115 40 0 ADABRO [NH3+]Cc1ccc(O[C@H]2CCOC2)cc1 75120771 169223319 /nfs/dbraw/zinc/22/33/19/169223319.db2.gz DABUZBQRLBCVNT-NSHDSACASA-N 1 0 193.246 1.313 40 0 ADABRO [NH3+]Cc1ccc(OCCF)cc1 72226517 169223369 /nfs/dbraw/zinc/22/33/69/169223369.db2.gz GNAZDYQSJFCDJG-UHFFFAOYSA-N 1 0 169.199 1.494 40 0 ADABRO Nc1cc(C[NH3+])ccc1OC(F)F 82636067 169223373 /nfs/dbraw/zinc/22/33/73/169223373.db2.gz PNBGEFMLCLQLSV-UHFFFAOYSA-N 1 0 188.177 1.329 40 0 ADABRO [NH3+]Cc1ccc(O)c(C(F)(F)F)c1 70953304 169223439 /nfs/dbraw/zinc/22/34/39/169223439.db2.gz WTLFSCQLSNFKJQ-UHFFFAOYSA-N 1 0 191.152 1.870 40 0 ADABRO [NH3+]Cc1ccc2[nH]ccc2c1F 82404342 169223460 /nfs/dbraw/zinc/22/34/60/169223460.db2.gz BVWRIPUZYDAEEI-UHFFFAOYSA-N 1 0 164.183 1.766 40 0 ADABRO [NH3+]Cc1ccc(OC(F)(F)F)cn1 95760858 169223472 /nfs/dbraw/zinc/22/34/72/169223472.db2.gz MJBUPFGGAIAROY-UHFFFAOYSA-N 1 0 192.140 1.439 40 0 ADABRO Nc1ccc(C[NH3+])c2ccccc12 44249082 169223516 /nfs/dbraw/zinc/22/35/16/169223516.db2.gz JDPPAHJVFIFQHR-UHFFFAOYSA-N 1 0 172.231 1.881 40 0 ADABRO Nc1ccc(C[NH3+])c(Cl)c1 44249394 169223836 /nfs/dbraw/zinc/22/38/36/169223836.db2.gz UGSXRYXRWBKDFP-UHFFFAOYSA-N 1 0 156.616 1.381 40 0 in-vitro ADABRO [NH3+]Cc1cccc2ccoc12 82839953 169224060 /nfs/dbraw/zinc/22/40/60/169224060.db2.gz GXFQEZOYVRABNG-UHFFFAOYSA-N 1 0 147.177 1.892 40 0 ADABRO [NH3+]Cc1cccc(F)c1N1CCCC1 82637253 169224099 /nfs/dbraw/zinc/22/40/99/169224099.db2.gz OPSYCSRZKCZDLH-UHFFFAOYSA-N 1 0 194.253 1.885 40 0 ADABRO [NH3+]Cc1ccc2occc2n1 39050948 169224188 /nfs/dbraw/zinc/22/41/88/169224188.db2.gz ZDAHRAQMSGVKSJ-UHFFFAOYSA-N 1 0 148.165 1.287 40 0 ADABRO [NH3+]Cc1cccc(F)c1NC1CC1 82634942 169224269 /nfs/dbraw/zinc/22/42/69/169224269.db2.gz BGIJJSXVFKTCBW-UHFFFAOYSA-N 1 0 180.226 1.859 40 0 ADABRO [NH3+]Cc1ccccc1OC1CC1 95709758 169224292 /nfs/dbraw/zinc/22/42/92/169224292.db2.gz BEECGMSBYSBHBU-UHFFFAOYSA-N 1 0 163.220 1.687 40 0 ADABRO [NH3+]Cc1cccc(CF)c1 85391717 169224296 /nfs/dbraw/zinc/22/42/96/169224296.db2.gz FVBKLSHJWAHHPF-UHFFFAOYSA-N 1 0 139.173 1.615 40 0 ADABRO [NH3+]Cc1ccc2oc(=O)ccc2c1 45245505 169224443 /nfs/dbraw/zinc/22/44/43/169224443.db2.gz MXXNUQUOHJMQEU-UHFFFAOYSA-N 1 0 175.187 1.252 40 0 in-vivo ADABRO [NH3+]Cc1ccc[nH]c1=S 83339481 169224462 /nfs/dbraw/zinc/22/44/62/169224462.db2.gz IEXZSSXEJVRMHL-UHFFFAOYSA-N 1 0 140.211 1.203 40 0 ADABRO [NH3+]Cc1cccc2ncsc12 82851036 169224477 /nfs/dbraw/zinc/22/44/77/169224477.db2.gz 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82530391 169225547 /nfs/dbraw/zinc/22/55/47/169225547.db2.gz ILARRMUNKGNNBR-UHFFFAOYSA-N 1 0 191.209 1.470 40 0 ADABRO [NH3+]Cc1cccnc1NC1CC1 40538162 169225569 /nfs/dbraw/zinc/22/55/69/169225569.db2.gz NPUKZNOVDWMPCY-UHFFFAOYSA-N 1 0 163.224 1.115 40 0 ADABRO [NH3+]Cc1ccoc1C(F)F 217642875 169225764 /nfs/dbraw/zinc/22/57/64/169225764.db2.gz ZSCCTNFBUAEUHF-UHFFFAOYSA-N 1 0 147.124 1.676 40 0 ADABRO [NH3+]Cc1ccnc(F)c1Cl 95761166 169225802 /nfs/dbraw/zinc/22/58/02/169225802.db2.gz QIRULNRWFDIVFZ-UHFFFAOYSA-N 1 0 160.579 1.333 40 0 ADABRO [NH3+]Cc1ccnc(-c2ccncc2)c1 215679604 169225861 /nfs/dbraw/zinc/22/58/61/169225861.db2.gz PIVUSCTZMGIPKQ-UHFFFAOYSA-N 1 0 185.230 1.602 40 0 ADABRO [NH3+]Cc1ccnc2c(F)cccc12 82634230 169226120 /nfs/dbraw/zinc/22/61/20/169226120.db2.gz FDPPWDYHELKDCU-UHFFFAOYSA-N 1 0 176.194 1.833 40 0 ADABRO [NH3+]Cc1ccn2c1CCCC2 24564784 169226131 /nfs/dbraw/zinc/22/61/31/169226131.db2.gz RHSWMDSYUJGMHC-UHFFFAOYSA-N 1 0 150.225 1.283 40 0 ADABRO [NH3+]Cc1cn(-c2ccccc2F)cn1 82530390 169226264 /nfs/dbraw/zinc/22/62/64/169226264.db2.gz LTVKPAUFAAXVTI-UHFFFAOYSA-N 1 0 191.209 1.470 40 0 ADABRO [NH3+]Cc1ccnc(-c2ccco2)c1 166176911 169226278 /nfs/dbraw/zinc/22/62/78/169226278.db2.gz UGFCCZPDGDQYMY-UHFFFAOYSA-N 1 0 174.203 1.800 40 0 ADABRO [NH3+]Cc1cn(C2CCCCC2)cn1 82529582 169226283 /nfs/dbraw/zinc/22/62/83/169226283.db2.gz DLYLDSCCWDTLDT-UHFFFAOYSA-N 1 0 179.267 1.847 40 0 ADABRO [NH3+]Cc1cn(-c2ccccc2)cn1 82529271 169226408 /nfs/dbraw/zinc/22/64/08/169226408.db2.gz SJCSYEOLIVXTHB-UHFFFAOYSA-N 1 0 173.219 1.331 40 0 ADABRO [NH3+]Cc1cnc(Cl)c(F)c1 66322841 169226556 /nfs/dbraw/zinc/22/65/56/169226556.db2.gz WWEHSVLHWVCRCW-UHFFFAOYSA-N 1 0 160.579 1.333 40 0 ADABRO [NH3+]Cc1cnn(C2CCCC2)c1 40538514 169226606 /nfs/dbraw/zinc/22/66/06/169226606.db2.gz CTRUROUVGOPCRQ-UHFFFAOYSA-N 1 0 165.240 1.457 40 0 ADABRO [NH3+]Cc1coc(-c2cccc(F)c2)n1 57488456 169226702 /nfs/dbraw/zinc/22/67/02/169226702.db2.gz AKVQSDBFJAASIT-UHFFFAOYSA-N 1 0 192.193 1.939 40 0 ADABRO [NH3+]Cc1cnn(CC2CCCC2)c1 54716800 169226743 /nfs/dbraw/zinc/22/67/43/169226743.db2.gz MLKMNTUJYJHVFZ-UHFFFAOYSA-N 1 0 179.267 1.532 40 0 ADABRO Nc1ccc(-c2nc(C[NH3+])co2)cc1 90608943 169226757 /nfs/dbraw/zinc/22/67/57/169226757.db2.gz GOZJUIAXYGTPDO-UHFFFAOYSA-N 1 0 189.218 1.383 40 0 ADABRO [NH3+]Cc1cnc(C2CCOCC2)s1 52176089 169226784 /nfs/dbraw/zinc/22/67/84/169226784.db2.gz GEQSQVGBZBIJIR-UHFFFAOYSA-N 1 0 198.291 1.496 40 0 ADABRO [NH3+]Cc1cnc2ncccc2c1 20441669 169226829 /nfs/dbraw/zinc/22/68/29/169226829.db2.gz IXGDMBDVPONDCG-UHFFFAOYSA-N 1 0 159.192 1.089 40 0 ADABRO [NH3+]Cc1coc(-c2ccccc2F)n1 38540539 169227277 /nfs/dbraw/zinc/22/72/77/169227277.db2.gz ACJXATLXJAQYIV-UHFFFAOYSA-N 1 0 192.193 1.939 40 0 ADABRO [NH3+]Cc1cncc(-c2ccco2)c1 91351645 169227370 /nfs/dbraw/zinc/22/73/70/169227370.db2.gz CWRHKGXHNPOMKD-UHFFFAOYSA-N 1 0 174.203 1.800 40 0 in-vitro ADABRO [NH3+]Cc1cnc(C2CC2)s1 40996513 169227378 /nfs/dbraw/zinc/22/73/78/169227378.db2.gz CFGIVYIJIXFTCE-UHFFFAOYSA-N 1 0 154.238 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1.478 40 0 ADABRO [NH3+]Cc1cnc2c(c1)CCCCC2 20441600 169227832 /nfs/dbraw/zinc/22/78/32/169227832.db2.gz OZGSZEPQCHJRHJ-UHFFFAOYSA-N 1 0 176.263 1.809 40 0 ADABRO Nc1ccccc1-c1nc(C[NH3+])co1 90608948 169227855 /nfs/dbraw/zinc/22/78/55/169227855.db2.gz YKSICXXILWTLDQ-UHFFFAOYSA-N 1 0 189.218 1.383 40 0 ADABRO [NH3+]Cc1csc(Cl)n1 39134718 169228146 /nfs/dbraw/zinc/22/81/46/169228146.db2.gz BEONHKYAZHIDOA-UHFFFAOYSA-N 1 0 148.618 1.255 40 0 ADABRO [NH3+]Cc1csc(C2CCC2)n1 83123502 169228631 /nfs/dbraw/zinc/22/86/31/169228631.db2.gz TUHRSJHMBIECGE-UHFFFAOYSA-N 1 0 168.265 1.869 40 0 ADABRO [NH3+]Cc1[nH]nc2ccc(F)cc12 82855971 169228775 /nfs/dbraw/zinc/22/87/75/169228775.db2.gz ULVMOHBSZPOXGH-UHFFFAOYSA-N 1 0 165.171 1.161 40 0 ADABRO [NH3+]Cc1nc(C2CC2)n2c1CCCC2 83982316 169228849 /nfs/dbraw/zinc/22/88/49/169228849.db2.gz XCVHJMFHDOTEPF-UHFFFAOYSA-N 1 0 191.278 1.556 40 0 ADABRO [NH3+]Cc1nc(C2CC2)n2ccccc12 20222746 169228898 /nfs/dbraw/zinc/22/88/98/169228898.db2.gz XZAZPPKPLLMANW-UHFFFAOYSA-N 1 0 187.246 1.670 40 0 ADABRO [NH3+]Cc1csc2cncnc12 35269817 169228904 /nfs/dbraw/zinc/22/89/04/169228904.db2.gz WSFHEMNSJICJFS-UHFFFAOYSA-N 1 0 165.221 1.150 40 0 ADABRO [NH3+]Cc1coc2cccc(O)c12 82632581 169229227 /nfs/dbraw/zinc/22/92/27/169229227.db2.gz PFNYXHZYCPYJGT-UHFFFAOYSA-N 1 0 163.176 1.597 40 0 ADABRO [NH3+]Cc1[nH]nc2cccc(F)c12 76595007 169229337 /nfs/dbraw/zinc/22/93/37/169229337.db2.gz VPPDILADYIGTEO-UHFFFAOYSA-N 1 0 165.171 1.161 40 0 ADABRO [NH3+]Cc1nc2c(F)cccc2[nH]1 37442296 169229649 /nfs/dbraw/zinc/22/96/49/169229649.db2.gz XYMQPPPHJYPORZ-UHFFFAOYSA-N 1 0 165.171 1.161 40 0 ADABRO [NH3+]Cc1nc2c(Cl)cccc2[nH]1 37443680 169229746 /nfs/dbraw/zinc/22/97/46/169229746.db2.gz AJYYXHCDLZUJMX-UHFFFAOYSA-N 1 0 181.626 1.675 40 0 ADABRO [NH3+]Cc1nc(Cl)ccc1Cl 83340292 169229771 /nfs/dbraw/zinc/22/97/71/169229771.db2.gz NGQGNFVGJLGGDF-UHFFFAOYSA-N 1 0 177.034 1.847 40 0 ADABRO [NH3+]Cc1nc(Cl)n2c1CCCC2 225746734 169229951 /nfs/dbraw/zinc/22/99/51/169229951.db2.gz NGAJJHWUJHDHDO-UHFFFAOYSA-N 1 0 185.658 1.332 40 0 ADABRO [NH3+]Cc1nc(Cl)ccc1F 95763699 169230056 /nfs/dbraw/zinc/23/00/56/169230056.db2.gz VAZMJARKOKURCR-UHFFFAOYSA-N 1 0 160.579 1.333 40 0 ADABRO [NH3+]Cc1[nH]nc2c(F)cccc12 75884126 169230070 /nfs/dbraw/zinc/23/00/70/169230070.db2.gz KXELRKFBLOZUMA-UHFFFAOYSA-N 1 0 165.171 1.161 40 0 ADABRO [NH3+]Cc1nccnc1-c1ccco1 215679967 169230590 /nfs/dbraw/zinc/23/05/90/169230590.db2.gz HUHGVWNEEIVHFF-UHFFFAOYSA-N 1 0 175.191 1.195 40 0 ADABRO [NH3+]Cc1nc2cccnc2s1 75844847 169230700 /nfs/dbraw/zinc/23/07/00/169230700.db2.gz ALQYHHMPBZBXFY-UHFFFAOYSA-N 1 0 165.221 1.150 40 0 in-vitro ADABRO [NH3+]Cc1nccc2occc12 38995599 169230895 /nfs/dbraw/zinc/23/08/95/169230895.db2.gz LEIOGZKIEATVAJ-UHFFFAOYSA-N 1 0 148.165 1.287 40 0 ADABRO [NH3+]Cc1nccc(Cl)c1Cl 144138248 169231375 /nfs/dbraw/zinc/23/13/75/169231375.db2.gz JVLPQZHALVHAHK-UHFFFAOYSA-N 1 0 177.034 1.847 40 0 in-vitro ADABRO [NH3+]Cc1nccc2ccoc12 39038179 169231402 /nfs/dbraw/zinc/23/14/02/169231402.db2.gz AACZJEXMQIRJJB-UHFFFAOYSA-N 1 0 148.165 1.287 40 0 ADABRO [NH3+]Cc1nccc2[nH]ccc12 21020018 169231549 /nfs/dbraw/zinc/23/15/49/169231549.db2.gz UEBAOVJOSUDMQO-UHFFFAOYSA-N 1 0 147.181 1.022 40 0 ADABRO [NH3+]Cc1nccnc1-c1ccsc1 215679901 169231604 /nfs/dbraw/zinc/23/16/04/169231604.db2.gz DFTTVCMHIKNQAY-UHFFFAOYSA-N 1 0 191.259 1.664 40 0 ADABRO NNc1cc2ccccc2c[nH+]1 20217003 169237923 /nfs/dbraw/zinc/23/79/23/169237923.db2.gz PZFSLAJLKKGHCI-UHFFFAOYSA-N 1 0 159.192 1.520 40 0 ADABRO NNc1ccc2c([nH+]1)CCCC2 73733768 169238549 /nfs/dbraw/zinc/23/85/49/169238549.db2.gz ZSADQFQOENPNDX-UHFFFAOYSA-N 1 0 163.224 1.246 40 0 ADABRO NNc1[nH+]ccc2occc12 104080422 169239543 /nfs/dbraw/zinc/23/95/43/169239543.db2.gz AHMJULKWSHOYLY-UHFFFAOYSA-N 1 0 149.153 1.113 40 0 ADABRO NNc1[nH+][nH]cc2c3ccccc3nc1-2 6117781 169239687 /nfs/dbraw/zinc/23/96/87/169239687.db2.gz GCKDRUNUEAIEFF-UHFFFAOYSA-N 1 0 199.217 1.397 40 0 ADABRO NNc1[nH+]ccc(C(F)(F)F)c1F 104570063 169239698 /nfs/dbraw/zinc/23/96/98/169239698.db2.gz LPYOTMFNDMXIFN-UHFFFAOYSA-N 1 0 195.119 1.525 40 0 ADABRO NNc1[nH+]ccc2ccc(F)cc12 96576418 169239813 /nfs/dbraw/zinc/23/98/13/169239813.db2.gz NRDQNDCWIWZFPR-UHFFFAOYSA-N 1 0 177.182 1.660 40 0 ADABRO NNc1[nH+]cnc2cccc(Cl)c12 1607790 169239816 /nfs/dbraw/zinc/23/98/16/169239816.db2.gz UIZDMFDDQVMVSH-UHFFFAOYSA-N 1 0 194.625 1.569 40 0 ADABRO NNc1[nH+]ccc2c(F)cccc12 96576419 169239835 /nfs/dbraw/zinc/23/98/35/169239835.db2.gz NFEWKBDJZVRJJS-UHFFFAOYSA-N 1 0 177.182 1.660 40 0 ADABRO [NH3+][C@@H](CCO)c1sccc1Cl 44235350 169244107 /nfs/dbraw/zinc/24/41/07/169244107.db2.gz REJGCSMTAUMZIO-LURJTMIESA-N 1 0 191.683 1.784 40 0 ADABRO [NH3+][C@@H](CCO)c1cc(F)cc(F)c1 44232660 169244203 /nfs/dbraw/zinc/24/42/03/169244203.db2.gz WKDMRUUZXPTMAO-VIFPVBQESA-N 1 0 187.189 1.347 40 0 ADABRO [NH3+][C@@H](CO)CSCc1ccccc1 156067 169244277 /nfs/dbraw/zinc/24/42/77/169244277.db2.gz AUOITUNWAPLMBM-JTQLQIEISA-N 1 0 197.303 1.239 40 0 ADABRO [NH3+][C@@H](CCO)c1ccc(Cl)o1 44234422 169244278 /nfs/dbraw/zinc/24/42/78/169244278.db2.gz CSNDQOBSAASHKY-YFKPBYRVSA-N 1 0 175.615 1.315 40 0 ADABRO [NH3+][C@@H](CF)Cc1ccccc1 22059581 169244371 /nfs/dbraw/zinc/24/43/71/169244371.db2.gz DRCPTTFLGZCUKR-SECBINFHSA-N 1 0 153.200 1.526 40 0 in-vitro ADABRO [NH3+][C@@H](CCc1ccco1)C1CC1 71003219 169244547 /nfs/dbraw/zinc/24/45/47/169244547.db2.gz BRLZWICOHBSLOS-JTQLQIEISA-N 1 0 165.236 1.950 40 0 ADABRO [NH3+][C@@H](CCO)c1c(F)cccc1F 26895751 169244556 /nfs/dbraw/zinc/24/45/56/169244556.db2.gz UNFZVRPMEFMRRN-QMMMGPOBSA-N 1 0 187.189 1.347 40 0 ADABRO [NH3+][C@@H](CCO)c1cccc(F)c1F 44232628 169244622 /nfs/dbraw/zinc/24/46/22/169244622.db2.gz UCCMLMIJLWCYFP-QMMMGPOBSA-N 1 0 187.189 1.347 40 0 ADABRO [NH3+][C@@H](CCO)c1ccc(Cl)s1 44232968 169244628 /nfs/dbraw/zinc/24/46/28/169244628.db2.gz GNWAGCGACSWXMG-YFKPBYRVSA-N 1 0 191.683 1.784 40 0 ADABRO [NH3+][C@@H](CCO)c1cc(F)ccc1F 44232644 169244658 /nfs/dbraw/zinc/24/46/58/169244658.db2.gz MEXFKOJLSNTFBH-VIFPVBQESA-N 1 0 187.189 1.347 40 0 ADABRO [NH3+][C@@H](CCO)c1ccc(F)c(F)c1 44232652 169244953 /nfs/dbraw/zinc/24/49/53/169244953.db2.gz DOOJIZUIYUOELY-VIFPVBQESA-N 1 0 187.189 1.347 40 0 ADABRO [NH3+][C@@H](CO)c1c(F)cccc1Cl 38124684 169246215 /nfs/dbraw/zinc/24/62/15/169246215.db2.gz KLJIHOOZUUFJCV-ZETCQYMHSA-N 1 0 189.617 1.471 40 0 ADABRO [NH3+][C@@H](C[C@H]1CCCO1)c1ncccn1 53820574 169247075 /nfs/dbraw/zinc/24/70/75/169247075.db2.gz PHNIACOVQCKZJY-BDAKNGLRSA-N 1 0 193.250 1.046 40 0 ADABRO [NH3+][C@@H](C[C@@H]1CCCO1)c1ncccn1 53820569 169247254 /nfs/dbraw/zinc/24/72/54/169247254.db2.gz PHNIACOVQCKZJY-IUCAKERBSA-N 1 0 193.250 1.046 40 0 ADABRO [NH3+][C@@H](Cc1ccccc1)C1=NOCC1 57219073 169248225 /nfs/dbraw/zinc/24/82/25/169248225.db2.gz LLHIFUOYSVXZEC-JTQLQIEISA-N 1 0 190.246 1.333 40 0 ADABRO [NH3+][C@@H](c1ccc2c(n1)CCC2)C1CC1 242554680 169248818 /nfs/dbraw/zinc/24/88/18/169248818.db2.gz MSXFSMGZFVQJRQ-GFCCVEGCSA-N 1 0 188.274 1.980 40 0 ADABRO [NH3+][C@@H](c1ccccc1)[C@@H]1CCOC1 40941955 169248843 /nfs/dbraw/zinc/24/88/43/169248843.db2.gz VYDZHYBENPOBBG-MNOVXSKESA-N 1 0 177.247 1.723 40 0 in-vitro ADABRO [NH3+][C@@H](c1ccccc1)[C@H]1CCOC1 40941957 169248863 /nfs/dbraw/zinc/24/88/63/169248863.db2.gz VYDZHYBENPOBBG-QWRGUYRKSA-N 1 0 177.247 1.723 40 0 in-vitro ADABRO [NH3+][C@@H](c1ccccc1)c1cccnn1 95933027 169249321 /nfs/dbraw/zinc/24/93/21/169249321.db2.gz YOLLMIFVAZKEPF-NSHDSACASA-N 1 0 185.230 1.525 40 0 in-vitro ADABRO [NH3+][C@@H](c1cnn(CC2CC2)c1)C1CC1 95093953 169250034 /nfs/dbraw/zinc/25/00/34/169250034.db2.gz IAYTXZXIJVNDHT-LLVKDONJSA-N 1 0 191.278 1.703 40 0 ADABRO [NH3+][C@@H](c1cccnc1)C1CCOCC1 68956968 169250139 /nfs/dbraw/zinc/25/01/39/169250139.db2.gz USOYGJVJZBDMGT-LLVKDONJSA-N 1 0 192.262 1.508 40 0 ADABRO [NH3+][C@@H]1CCC(=O)N[C@H]1c1cccs1 57490024 169250302 /nfs/dbraw/zinc/25/03/02/169250302.db2.gz JRNRRCQSTRTISJ-HZGVNTEJSA-N 1 0 196.275 1.027 40 0 ADABRO [NH3+][C@@H]1CCCCC12CC2 82411432 169250451 /nfs/dbraw/zinc/25/04/51/169250451.db2.gz WCSMCNIQVFJWAS-SSDOTTSWSA-N 1 0 125.215 1.668 40 0 in-vitro ADABRO [NH3+][C@@H]1CC1(C(F)(F)F)C(F)(F)F 57218793 169250740 /nfs/dbraw/zinc/25/07/40/169250740.db2.gz PEDXOWDTDDLCQV-UWTATZPHSA-N 1 0 193.090 1.828 40 0 in-vitro ADABRO [NH3+][C@@H]1CCC(=O)N[C@H]1C1CCCCC1 72397727 169250834 /nfs/dbraw/zinc/25/08/34/169250834.db2.gz NMVFPEFAFZJHKY-KOLCDFICSA-N 1 0 196.294 1.173 40 0 ADABRO [NH3+][C@@H]1CC(=O)c2ccc(F)cc21 57935548 169250927 /nfs/dbraw/zinc/25/09/27/169250927.db2.gz USCREVUJYBLBLI-MRVPVSSYSA-N 1 0 165.167 1.412 40 0 ADABRO [NH3+][C@@H]1CCCCCCC1=O 5840769 169251230 /nfs/dbraw/zinc/25/12/30/169251230.db2.gz STQBQZBZPIMPIP-SSDOTTSWSA-N 1 0 141.214 1.237 40 0 ADABRO [NH3+][C@@H]1CC(=O)c2ccsc21 72220933 169251316 /nfs/dbraw/zinc/25/13/16/169251316.db2.gz XGOZDZXFVRBKJG-RXMQYKEDSA-N 1 0 153.206 1.334 40 0 ADABRO [NH3+][C@@H]1CCC(=O)N[C@H]1c1ccsc1 70647518 169251362 /nfs/dbraw/zinc/25/13/62/169251362.db2.gz VUPNLBMIRHYCTI-APPZFPTMSA-N 1 0 196.275 1.027 40 0 ADABRO [NH3+][C@@H]1CCCC[C@@H]1OCc1c[nH]cn1 257198162 169251453 /nfs/dbraw/zinc/25/14/53/169251453.db2.gz VBVKIDJGXPYDJY-ZJUUUORDSA-N 1 0 195.266 1.196 40 0 ADABRO [NH3+][C@@H]1CCCN(Cc2ccncc2)C1 40434805 169251539 /nfs/dbraw/zinc/25/15/39/169251539.db2.gz KMKGAZZZZGUASJ-LLVKDONJSA-N 1 0 191.278 1.005 40 0 ADABRO [NH3+][C@@H]1CCCC[C@H]1OCc1c[nH]cn1 257198159 169251763 /nfs/dbraw/zinc/25/17/63/169251763.db2.gz VBVKIDJGXPYDJY-NXEZZACHSA-N 1 0 195.266 1.196 40 0 ADABRO [NH3+][C@@H]1CCCCc2cccnc21 95930654 169251840 /nfs/dbraw/zinc/25/18/40/169251840.db2.gz UMAUGDNWWSJJFH-SECBINFHSA-N 1 0 162.236 1.808 40 0 ADABRO N[C@@H]1CCCC[C@@H]1[NH+]1CCCCC1 19396514 169251855 /nfs/dbraw/zinc/25/18/55/169251855.db2.gz QHFKXCGYRHKLNG-MNOVXSKESA-N 1 0 182.311 1.742 40 0 ADABRO [NH3+][C@@H]1CCCN(Cc2cncs2)C1 72203245 169251924 /nfs/dbraw/zinc/25/19/24/169251924.db2.gz NBIUMRZKGHHHKL-MRVPVSSYSA-N 1 0 197.307 1.066 40 0 ADABRO [NH3+][C@@H]1CCCNc2ccccc21 66354356 169252111 /nfs/dbraw/zinc/25/21/11/169252111.db2.gz HWCKTLUUWDOMTP-SECBINFHSA-N 1 0 162.236 1.892 40 0 in-vitro ADABRO [NH3+][C@@H]1CCCC[C@@H]1NCC(F)(F)F 218864200 169252149 /nfs/dbraw/zinc/25/21/49/169252149.db2.gz IMTVTNFJECQVBV-RQJHMYQMSA-N 1 0 196.216 1.408 40 0 ADABRO [NH3+][C@@H]1CCCC[C@H]1OC(F)F 158853221 169252171 /nfs/dbraw/zinc/25/21/71/169252171.db2.gz DOMHTRAXANSGMB-PHDIDXHHSA-N 1 0 165.183 1.496 40 0 ADABRO [NH3+][C@@H]1CCCC[C@H]1OCC(F)(F)F 19393225 169252229 /nfs/dbraw/zinc/25/22/29/169252229.db2.gz ASMIWQMJTGDMEU-RNFRBKRXSA-N 1 0 197.200 1.835 40 0 ADABRO [NH3+][C@@H]1CCCC[C@@H]1OCC(F)(F)F 19393219 169252242 /nfs/dbraw/zinc/25/22/42/169252242.db2.gz ASMIWQMJTGDMEU-RQJHMYQMSA-N 1 0 197.200 1.835 40 0 ADABRO [NH3+][C@@H]1CCCC[C@H]1NCC(F)(F)F 218864341 169252455 /nfs/dbraw/zinc/25/24/55/169252455.db2.gz IMTVTNFJECQVBV-RNFRBKRXSA-N 1 0 196.216 1.408 40 0 ADABRO [NH3+][C@@H]1CCC[C@](O)(c2ccccc2)C1 87652339 169252712 /nfs/dbraw/zinc/25/27/12/169252712.db2.gz ASBNINGLAUDIDD-VXGBXAGGSA-N 1 0 191.274 1.776 40 0 ADABRO [NH3+][C@@H]1CCC[C@@H]1NCc1ccccc1 218874086 169252745 /nfs/dbraw/zinc/25/27/45/169252745.db2.gz MDPPTGSBFLKVRM-NEPJUHHUSA-N 1 0 190.290 1.656 40 0 ADABRO [NH3+][C@@H]1CCC[C@@H]1OCC(F)(F)F 23070475 169252845 /nfs/dbraw/zinc/25/28/45/169252845.db2.gz RUDJYKXEZUYUCB-RITPCOANSA-N 1 0 183.173 1.445 40 0 ADABRO [NH3+][C@@H]1CCC[C@]2(CCCCOC2)[C@H]1O 226077267 169253047 /nfs/dbraw/zinc/25/30/47/169253047.db2.gz IYOWMHFRYWOXKZ-VWYCJHECSA-N 1 0 199.294 1.045 40 0 ADABRO [NH3+][C@@H]1CCC[C@H]1NCC(F)(F)F 218881323 169253154 /nfs/dbraw/zinc/25/31/54/169253154.db2.gz GHUIXCPFGHUUDV-PHDIDXHHSA-N 1 0 182.189 1.018 40 0 ADABRO [NH3+][C@@H]1CCC[C@@H]1NCC(F)(F)F 218881155 169253244 /nfs/dbraw/zinc/25/32/44/169253244.db2.gz GHUIXCPFGHUUDV-RITPCOANSA-N 1 0 182.189 1.018 40 0 ADABRO [NH3+][C@@H]1CCC[C@@H]1OC(F)F 158852941 169253252 /nfs/dbraw/zinc/25/32/52/169253252.db2.gz HDAQBVUGOMOFIG-UHNVWZDZSA-N 1 0 151.156 1.105 40 0 ADABRO [NH3+][C@@H]1CCC[C@@](O)(c2ccccc2)C1 87652338 169253277 /nfs/dbraw/zinc/25/32/77/169253277.db2.gz ASBNINGLAUDIDD-NEPJUHHUSA-N 1 0 191.274 1.776 40 0 ADABRO [NH3+][C@@H]1CCCn2cc(C3CC3)nc21 82398141 169253282 /nfs/dbraw/zinc/25/32/82/169253282.db2.gz QDKCRYCMFMLNRH-MRVPVSSYSA-N 1 0 177.251 1.554 40 0 ADABRO [NH3+][C@@H]1CCCc2ccccc2[C@@H]1O 1699138 169253295 /nfs/dbraw/zinc/25/32/95/169253295.db2.gz GHSOGAWYQSTDAJ-MNOVXSKESA-N 1 0 177.247 1.384 40 0 ADABRO [NH3+][C@@H]1CCC[C@H]1OC(F)F 158852662 169253311 /nfs/dbraw/zinc/25/33/11/169253311.db2.gz HDAQBVUGOMOFIG-RFZPGFLSSA-N 1 0 151.156 1.105 40 0 ADABRO [NH3+][C@@H]1CCC[C@@H]1NCc1ccco1 218869488 169253348 /nfs/dbraw/zinc/25/33/48/169253348.db2.gz RUNITTNDDVUBFE-ZJUUUORDSA-N 1 0 180.251 1.249 40 0 ADABRO [NH3+][C@@H]1CCC[C@H]1NCc1ccco1 218869611 169253525 /nfs/dbraw/zinc/25/35/25/169253525.db2.gz RUNITTNDDVUBFE-NXEZZACHSA-N 1 0 180.251 1.249 40 0 ADABRO [NH3+][C@@H]1CCC[C@H]1OCC(F)(F)F 23070479 169253537 /nfs/dbraw/zinc/25/35/37/169253537.db2.gz RUDJYKXEZUYUCB-PHDIDXHHSA-N 1 0 183.173 1.445 40 0 ADABRO [NH3+][C@@H]1CCC[C@H]1NCc1ccccc1 218874243 169253563 /nfs/dbraw/zinc/25/35/63/169253563.db2.gz MDPPTGSBFLKVRM-VXGBXAGGSA-N 1 0 190.290 1.656 40 0 ADABRO [NH3+][C@@H]1CCCc2ccccc2[C@H]1O 4963769 169253670 /nfs/dbraw/zinc/25/36/70/169253670.db2.gz GHSOGAWYQSTDAJ-GHMZBOCLSA-N 1 0 177.247 1.384 40 0 ADABRO [NH3+][C@@H]1CCN(c2ncccc2Cl)C1 50244033 169253995 /nfs/dbraw/zinc/25/39/95/169253995.db2.gz ZWHDLUCBDCSQQN-SSDOTTSWSA-N 1 0 197.669 1.272 40 0 ADABRO [NH3+][C@@H]1CCN(Cc2ccsc2)C1 50227859 169254149 /nfs/dbraw/zinc/25/41/49/169254149.db2.gz HOMXVWQSBMJCBB-SECBINFHSA-N 1 0 182.292 1.281 40 0 ADABRO [NH3+][C@@H]1CCO[C@H](C(F)(F)F)C1 83270928 169254285 /nfs/dbraw/zinc/25/42/85/169254285.db2.gz XGTXXWPCMBJBCB-UHNVWZDZSA-N 1 0 169.146 1.055 40 0 ADABRO [NH3+][C@@H]1CCOc2cccc(F)c21 82852635 169254424 /nfs/dbraw/zinc/25/44/24/169254424.db2.gz MUOIMTYOOKUVEP-SSDOTTSWSA-N 1 0 167.183 1.608 40 0 ADABRO [NH3+][C@@H]1CCN(CCCC2CCCC2)C1 96523520 169254439 /nfs/dbraw/zinc/25/44/39/169254439.db2.gz DQZZCHVOJUNEMG-GFCCVEGCSA-N 1 0 196.338 1.990 40 0 ADABRO [NH3+][C@@H]1CCN(CCc2ccccc2)C1 33426881 169254633 /nfs/dbraw/zinc/25/46/33/169254633.db2.gz YRKRLJLVSPPREA-GFCCVEGCSA-N 1 0 190.290 1.262 40 0 ADABRO [NH3+][C@@H]1CCN(c2cc(F)cc(F)c2)C1 37241998 169254830 /nfs/dbraw/zinc/25/48/30/169254830.db2.gz MTPGQCONVWCIKG-SECBINFHSA-N 1 0 198.216 1.502 40 0 ADABRO [NH3+][C@@H]1CC[C@@H]2CCC[C@H]21 85210025 169255150 /nfs/dbraw/zinc/25/51/50/169255150.db2.gz SATJSKPOUIHLCQ-XLPZGREQSA-N 1 0 125.215 1.524 40 0 ADABRO [NH3+][C@@H]1CC[C@H](C(F)(F)F)C1 68577126 169255151 /nfs/dbraw/zinc/25/51/51/169255151.db2.gz XDOIOCJYPKXXMK-CRCLSJGQSA-N 1 0 153.147 1.676 40 0 ADABRO [NH3+][C@@H]1CCc2cc(Cl)ccc2[C@@H]1O 19795467 169255200 /nfs/dbraw/zinc/25/52/00/169255200.db2.gz QUOYXBHYXUXVSL-ZJUUUORDSA-N 1 0 197.665 1.647 40 0 ADABRO [NH3+][C@@H]1CCc2c(F)cccc2C1 8699656 169255312 /nfs/dbraw/zinc/25/53/12/169255312.db2.gz VCSRUJJOQUHUJC-MRVPVSSYSA-N 1 0 165.211 1.642 40 0 ADABRO [NH3+][C@@H]1CC[C@@H]1C(F)(F)F 57219009 169255351 /nfs/dbraw/zinc/25/53/51/169255351.db2.gz MEOSMVOYORVSJA-IUYQGCFVSA-N 1 0 139.120 1.286 40 0 in-vitro ADABRO [NH3+][C@@H]1CCc2cc(Cl)cnc21 96029019 169255366 /nfs/dbraw/zinc/25/53/66/169255366.db2.gz UNTZQCURYGQUJJ-SSDOTTSWSA-N 1 0 168.627 1.681 40 0 ADABRO [NH3+][C@H]1CC[C@H](Nc2ncccn2)CC1 100267890 169255438 /nfs/dbraw/zinc/25/54/38/169255438.db2.gz ZRWOFMJRFALELU-DTORHVGOSA-N 1 0 192.266 1.158 40 0 ADABRO [NH3+][C@@H]1CCc2c(Cl)cccc2[C@@H]1O 8699448 169255498 /nfs/dbraw/zinc/25/54/98/169255498.db2.gz JJHAJKJCUFFPFE-ZJUUUORDSA-N 1 0 197.665 1.647 40 0 ADABRO [NH3+][C@@H]1CC[C@H]2CCC[C@H]12 100411999 169255572 /nfs/dbraw/zinc/25/55/72/169255572.db2.gz SATJSKPOUIHLCQ-GJMOJQLCSA-N 1 0 125.215 1.524 40 0 ADABRO [NH3+][C@@H]1CCc2c1ccc(F)c2F 82522889 169255614 /nfs/dbraw/zinc/25/56/14/169255614.db2.gz UQZVNILLIBEMJF-MRVPVSSYSA-N 1 0 169.174 1.911 40 0 ADABRO [NH3+][C@H]1CC[C@H](Nc2ccncn2)CC1 100582445 169255666 /nfs/dbraw/zinc/25/56/66/169255666.db2.gz LMOYXOXLXOTNHX-DTORHVGOSA-N 1 0 192.266 1.158 40 0 ADABRO [NH3+][C@H]1CC[C@H](Nc2cnccn2)CC1 100267894 169255833 /nfs/dbraw/zinc/25/58/33/169255833.db2.gz XSHQEZZWGKINSU-DTORHVGOSA-N 1 0 192.266 1.158 40 0 ADABRO [NH3+][C@H]1CC[C@H](Nc2ccccn2)CC1 100267876 169255836 /nfs/dbraw/zinc/25/58/36/169255836.db2.gz QQJKATBTUNOFBF-AOOOYVTPSA-N 1 0 191.278 1.763 40 0 ADABRO [NH3+][C@@H]1CCc2cc(Cl)ccc2[C@H]1O 19795469 169255922 /nfs/dbraw/zinc/25/59/22/169255922.db2.gz QUOYXBHYXUXVSL-NXEZZACHSA-N 1 0 197.665 1.647 40 0 ADABRO [NH3+][C@@H]1CCc2c1cnn2CC1CC1 95098076 169255969 /nfs/dbraw/zinc/25/59/69/169255969.db2.gz CKKZVXDRHWFPFL-SECBINFHSA-N 1 0 177.251 1.239 40 0 ADABRO [NH3+][C@@H]1CCc2c(F)cccc2NC1=O 147955779 169255973 /nfs/dbraw/zinc/25/59/73/169255973.db2.gz MXMZKWCMCAQUQR-MRVPVSSYSA-N 1 0 194.209 1.038 40 0 ADABRO [NH3+][C@@H]1CC[C@@H]2CCC[C@@H]21 100412004 169255988 /nfs/dbraw/zinc/25/59/88/169255988.db2.gz SATJSKPOUIHLCQ-BIIVOSGPSA-N 1 0 125.215 1.524 40 0 ADABRO [NH3+][C@@H]1CC[C@H]2CCC[C@@H]12 85210024 169255997 /nfs/dbraw/zinc/25/59/97/169255997.db2.gz SATJSKPOUIHLCQ-BWZBUEFSSA-N 1 0 125.215 1.524 40 0 ADABRO [NH3+][C@@H]1CCc2cc(F)ccc2C1 16082938 169256026 /nfs/dbraw/zinc/25/60/26/169256026.db2.gz DFJWRBBRNOCYRE-SNVBAGLBSA-N 1 0 165.211 1.642 40 0 in-vitro ADABRO [NH3+][C@@H]1CC[C@@H](C(F)(F)F)C1 68577121 169256029 /nfs/dbraw/zinc/25/60/29/169256029.db2.gz XDOIOCJYPKXXMK-RFZPGFLSSA-N 1 0 153.147 1.676 40 0 ADABRO [NH3+][C@@H]1CC[C@@]2(CCCO2)C1 217902223 169256064 /nfs/dbraw/zinc/25/60/64/169256064.db2.gz CIYOGFQAHPYXSN-SFYZADRCSA-N 1 0 141.214 1.047 40 0 ADABRO [NH3+][C@@H]1CC[C@]2(CCCO2)C1 217902354 169256131 /nfs/dbraw/zinc/25/61/31/169256131.db2.gz CIYOGFQAHPYXSN-HTQZYQBOSA-N 1 0 141.214 1.047 40 0 ADABRO [NH3+][C@@H]1CCc2c(Cl)cccc2[C@H]1O 8699446 169256175 /nfs/dbraw/zinc/25/61/75/169256175.db2.gz JJHAJKJCUFFPFE-NXEZZACHSA-N 1 0 197.665 1.647 40 0 ADABRO [NH3+][C@H]1CC[C@H](NC(=O)C2CCC2)CC1 100809947 169256199 /nfs/dbraw/zinc/25/61/99/169256199.db2.gz LRTPEVHCNZAXAW-AOOOYVTPSA-N 1 0 196.294 1.173 40 0 ADABRO [NH3+][C@@H]1COc2c(F)cccc2C1 16083003 169256870 /nfs/dbraw/zinc/25/68/70/169256870.db2.gz JVCIAMBSPLDYRZ-ZETCQYMHSA-N 1 0 167.183 1.088 40 0 ADABRO [NH3+][C@@H]1CCc2ccccc2N1 39199671 169256975 /nfs/dbraw/zinc/25/69/75/169256975.db2.gz XGKHUHWWPFOKMN-VIFPVBQESA-N 1 0 148.209 1.330 40 0 ADABRO [NH3+][C@@H]1CCc2ccncc21 25920402 169257370 /nfs/dbraw/zinc/25/73/70/169257370.db2.gz BSLDLBDKLNMSDT-MRVPVSSYSA-N 1 0 134.182 1.028 40 0 ADABRO [NH3+][C@@H]1CCc2cc3c(cc2C1)OCO3 2010188 169257534 /nfs/dbraw/zinc/25/75/34/169257534.db2.gz AWSBQWZZLBPUQH-SECBINFHSA-N 1 0 191.230 1.231 40 0 in-vitro ADABRO [NH3+][C@@H]1COc2ccc(Cl)cc2C1 16083021 169257690 /nfs/dbraw/zinc/25/76/90/169257690.db2.gz CWEGKILGPOHDEU-QMMMGPOBSA-N 1 0 183.638 1.602 40 0 ADABRO [NH3+][C@@H]1C[C@@H]1c1ccsc1 20380974 169257919 /nfs/dbraw/zinc/25/79/19/169257919.db2.gz LMXUPPWQKXDJNR-RNFRBKRXSA-N 1 0 139.223 1.563 40 0 ADABRO [NH3+][C@@H]1C[C@@H]1c1cccc(F)c1F 71373215 169257924 /nfs/dbraw/zinc/25/79/24/169257924.db2.gz MCABSRDMAUTFDE-HTRCEHHLSA-N 1 0 169.174 1.779 40 0 in-vitro ADABRO [NH3+][C@@H]1C[C@@H](c2ccccc2)CCC1=O 43666813 169257952 /nfs/dbraw/zinc/25/79/52/169257952.db2.gz DJKXCCOEMYOSMD-WDEREUQCSA-N 1 0 189.258 1.851 40 0 ADABRO [NH3+][C@@H]1C[C@@H]1c1cc(F)ccc1F 37381204 169257988 /nfs/dbraw/zinc/25/79/88/169257988.db2.gz GKCSCAZEVIMQGV-VXNVDRBHSA-N 1 0 169.174 1.779 40 0 ADABRO [NH3+][C@@H]1C[C@@]12CCOc1ccc(F)cc12 218683478 169258067 /nfs/dbraw/zinc/25/80/67/169258067.db2.gz YMNMEYVEWFIAHC-GHMZBOCLSA-N 1 0 193.221 1.577 40 0 ADABRO [NH3+][C@@H]1C[C@@H]1c1ccccc1F 32005656 169258115 /nfs/dbraw/zinc/25/81/15/169258115.db2.gz ZIOFMQVJOFSLSH-VXNVDRBHSA-N 1 0 151.184 1.640 40 0 in-vitro ADABRO [NH3+][C@@H]1C[C@@H]2CCC[C@H]1C2 34332920 169258218 /nfs/dbraw/zinc/25/82/18/169258218.db2.gz BGBAVYALYDGPOF-GJMOJQLCSA-N 1 0 125.215 1.524 40 0 ADABRO [NH3+][C@@H]1C[C@@H]1c1cccs1 20380989 169258225 /nfs/dbraw/zinc/25/82/25/169258225.db2.gz VVGLOBBDGMVHNZ-NTSWFWBYSA-N 1 0 139.223 1.563 40 0 ADABRO [NH3+][C@@H]1CSc2ccc(F)cc2C1 82394037 169258430 /nfs/dbraw/zinc/25/84/30/169258430.db2.gz WMEAVTJJSGQCND-QMMMGPOBSA-N 1 0 183.251 1.801 40 0 ADABRO [NH3+][C@@H]1C[C@@H]1c1c(F)cccc1F 37381280 169258441 /nfs/dbraw/zinc/25/84/41/169258441.db2.gz FPGVHAXCODNNAI-YLWLKBPMSA-N 1 0 169.174 1.779 40 0 ADABRO [NH3+][C@@H]1C[C@@]12CCOc1ccccc12 52126040 169258521 /nfs/dbraw/zinc/25/85/21/169258521.db2.gz GLGVXWNTQUCBPH-GHMZBOCLSA-N 1 0 175.231 1.438 40 0 in-vitro ADABRO [NH3+][C@@H]1C[C@@H]1OCc1ccccc1 228973942 169258530 /nfs/dbraw/zinc/25/85/30/169258530.db2.gz XQMITZOATJXOHO-ZJUUUORDSA-N 1 0 163.220 1.303 40 0 ADABRO [NH3+][C@@H]1C[C@@H]1COc1ccccc1 85400330 169258603 /nfs/dbraw/zinc/25/86/03/169258603.db2.gz HRAJVCFWLHXBTC-PSASIEDQSA-N 1 0 163.220 1.413 40 0 ADABRO [NH3+][C@@H]1CSc2ccccc2NC1=O 4202602 169258670 /nfs/dbraw/zinc/25/86/70/169258670.db2.gz CVTKHBONQJBXKR-ZCFIWIBFSA-N 1 0 194.259 1.058 40 0 ADABRO [NH3+][C@@H]1C[C@H](c2ccccc2)CCC1=O 43666811 169258770 /nfs/dbraw/zinc/25/87/70/169258770.db2.gz DJKXCCOEMYOSMD-GHMZBOCLSA-N 1 0 189.258 1.851 40 0 ADABRO [NH3+][C@@H]1C[C@@]2(c3ccccc3)CO[C@@H]1C2 218698569 169258819 /nfs/dbraw/zinc/25/88/19/169258819.db2.gz BJJSWRWSTPZIOL-UTUOFQBUSA-N 1 0 189.258 1.444 40 0 ADABRO [NH3+][C@@H]1C[C@@]12CCCc1ccccc12 52126068 169258836 /nfs/dbraw/zinc/25/88/36/169258836.db2.gz IGXYHBHMUDFFIA-VXGBXAGGSA-N 1 0 173.259 1.992 40 0 in-vitro ADABRO [NH3+][C@@H]1C[C@@H]1c1ccco1 20380958 169258898 /nfs/dbraw/zinc/25/88/98/169258898.db2.gz LFHBYTUSHUITDZ-NTSWFWBYSA-N 1 0 123.155 1.094 40 0 ADABRO [NH3+][C@@H]1C[C@]12CCOc1ccccc12 52126041 169259046 /nfs/dbraw/zinc/25/90/46/169259046.db2.gz GLGVXWNTQUCBPH-MNOVXSKESA-N 1 0 175.231 1.438 40 0 in-vitro ADABRO [NH3+][C@@H]1C[C@H]1c1ccco1 20380966 169259266 /nfs/dbraw/zinc/25/92/66/169259266.db2.gz LFHBYTUSHUITDZ-PHDIDXHHSA-N 1 0 123.155 1.094 40 0 ADABRO [NH3+][C@@H]1C[C@H]1COc1ccccc1 85400328 169259297 /nfs/dbraw/zinc/25/92/97/169259297.db2.gz HRAJVCFWLHXBTC-WCBMZHEXSA-N 1 0 163.220 1.413 40 0 ADABRO [NH3+][C@@H]1Cc2c(Cl)cccc2[C@H]1O 8699406 169259394 /nfs/dbraw/zinc/25/93/94/169259394.db2.gz JCIWFUFAVKLBNC-RKDXNWHRSA-N 1 0 183.638 1.257 40 0 ADABRO [NH3+][C@@H]1C[C@H]1c1cccs1 20380997 169259429 /nfs/dbraw/zinc/25/94/29/169259429.db2.gz VVGLOBBDGMVHNZ-PHDIDXHHSA-N 1 0 139.223 1.563 40 0 ADABRO [NH3+][C@@H]1C[C@H]1c1ccccc1F 32005661 169259532 /nfs/dbraw/zinc/25/95/32/169259532.db2.gz ZIOFMQVJOFSLSH-IONNQARKSA-N 1 0 151.184 1.640 40 0 ADABRO [NH3+][C@@H]1C[C@]12CCOc1ccc(F)cc12 218683627 169259873 /nfs/dbraw/zinc/25/98/73/169259873.db2.gz YMNMEYVEWFIAHC-MNOVXSKESA-N 1 0 193.221 1.577 40 0 ADABRO [NH3+][C@@H]1C[C@H]1c1c(F)cccc1F 37381277 169259941 /nfs/dbraw/zinc/25/99/41/169259941.db2.gz FPGVHAXCODNNAI-SVGQVSJJSA-N 1 0 169.174 1.779 40 0 ADABRO [NH3+][C@@H]1Cc2c(Cl)cccc2[C@@H]1O 8699408 169260078 /nfs/dbraw/zinc/26/00/78/169260078.db2.gz JCIWFUFAVKLBNC-BDAKNGLRSA-N 1 0 183.638 1.257 40 0 ADABRO [NH3+][C@@H]1C[C@H]1OCc1ccccc1 228973967 169260198 /nfs/dbraw/zinc/26/01/98/169260198.db2.gz XQMITZOATJXOHO-NXEZZACHSA-N 1 0 163.220 1.303 40 0 ADABRO [NH3+][C@@H]1C[C@H]2CCC[C@H](C2)C1 104646396 169260272 /nfs/dbraw/zinc/26/02/72/169260272.db2.gz AOCFIANMCTVRCR-BRPSZJMVSA-N 1 0 139.242 1.914 40 0 ADABRO [NH3+][C@@H]1c2ccccc2CCC[C@H]1O 30678603 169260709 /nfs/dbraw/zinc/26/07/09/169260709.db2.gz BTRCHTMVMNPPSF-GHMZBOCLSA-N 1 0 177.247 1.384 40 0 ADABRO [NH3+][C@@H]1[C@H]2COc3ccccc3[C@@H]12 216532411 169261266 /nfs/dbraw/zinc/26/12/66/169261266.db2.gz IPMROVIPBDYSSS-FXBDTBDDSA-N 1 0 161.204 1.120 40 0 ADABRO [NH3+][C@@H]1c2ccccc2CCC[C@@H]1O 30678597 169261440 /nfs/dbraw/zinc/26/14/40/169261440.db2.gz BTRCHTMVMNPPSF-WDEREUQCSA-N 1 0 177.247 1.384 40 0 ADABRO [NH3+][C@@]12CCC[C@@H]1[C@@H]1CC[C@H]2C1 6185686 169261710 /nfs/dbraw/zinc/26/17/10/169261710.db2.gz IBGDJIKNTKMZEP-UTINFBMNSA-N 1 0 151.253 1.914 40 0 ADABRO [NH3+][C@@]12CCC[C@H]1[C@@H]1CC[C@H]2C1 6185703 169262197 /nfs/dbraw/zinc/26/21/97/169262197.db2.gz IBGDJIKNTKMZEP-XFWSIPNHSA-N 1 0 151.253 1.914 40 0 ADABRO [NH3+][C@@]12CCC[C@@H]1[C@H]1CC[C@@H]2C1 4023778 169262737 /nfs/dbraw/zinc/26/27/37/169262737.db2.gz IBGDJIKNTKMZEP-SGIHWFKDSA-N 1 0 151.253 1.914 40 0 ADABRO [NH3+][C@H](CCO)c1cc(F)cc(F)c1 44232656 169264756 /nfs/dbraw/zinc/26/47/56/169264756.db2.gz WKDMRUUZXPTMAO-SECBINFHSA-N 1 0 187.189 1.347 40 0 ADABRO [NH3+][C@H](CCO)c1ccc(F)c(F)c1 44232648 169265104 /nfs/dbraw/zinc/26/51/04/169265104.db2.gz DOOJIZUIYUOELY-SECBINFHSA-N 1 0 187.189 1.347 40 0 ADABRO [NH3+][C@H](CCO)c1sccc1Cl 44235346 169265218 /nfs/dbraw/zinc/26/52/18/169265218.db2.gz REJGCSMTAUMZIO-ZCFIWIBFSA-N 1 0 191.683 1.784 40 0 ADABRO [NH3+][C@H](CCO)c1cccc(F)c1F 44232624 169265345 /nfs/dbraw/zinc/26/53/45/169265345.db2.gz UCCMLMIJLWCYFP-MRVPVSSYSA-N 1 0 187.189 1.347 40 0 ADABRO [NH3+][C@H](CCO)c1ccc(Cl)o1 44234418 169265417 /nfs/dbraw/zinc/26/54/17/169265417.db2.gz CSNDQOBSAASHKY-RXMQYKEDSA-N 1 0 175.615 1.315 40 0 ADABRO [NH3+][C@H](CF)Cc1ccccc1 2576407 169265484 /nfs/dbraw/zinc/26/54/84/169265484.db2.gz DRCPTTFLGZCUKR-VIFPVBQESA-N 1 0 153.200 1.526 40 0 in-vitro ADABRO [NH3+][C@H](CCO)c1ccc(Cl)s1 44232965 169265579 /nfs/dbraw/zinc/26/55/79/169265579.db2.gz GNWAGCGACSWXMG-RXMQYKEDSA-N 1 0 191.683 1.784 40 0 ADABRO [NH3+][C@H](CCc1ccco1)C1CC1 71003221 169265786 /nfs/dbraw/zinc/26/57/86/169265786.db2.gz BRLZWICOHBSLOS-SNVBAGLBSA-N 1 0 165.236 1.950 40 0 ADABRO [NH3+][C@H](CCO)c1cc(F)ccc1F 44232640 169265787 /nfs/dbraw/zinc/26/57/87/169265787.db2.gz MEXFKOJLSNTFBH-SECBINFHSA-N 1 0 187.189 1.347 40 0 ADABRO [NH3+][C@H](CCO)c1c(F)cccc1F 2535245 169265871 /nfs/dbraw/zinc/26/58/71/169265871.db2.gz UNFZVRPMEFMRRN-MRVPVSSYSA-N 1 0 187.189 1.347 40 0 ADABRO [NH3+][C@H](CO)c1cc(F)ccc1Cl 72197661 169266126 /nfs/dbraw/zinc/26/61/26/169266126.db2.gz NJCRJRKCTSAZTQ-MRVPVSSYSA-N 1 0 189.617 1.471 40 0 ADABRO [NH3+][C@H](CO)c1cc(F)cc(Cl)c1 72197657 169266680 /nfs/dbraw/zinc/26/66/80/169266680.db2.gz PSEARNCXRNCEIO-MRVPVSSYSA-N 1 0 189.617 1.471 40 0 ADABRO [NH3+][C@H](CO)c1c(F)cccc1Cl 38124683 169267009 /nfs/dbraw/zinc/26/70/09/169267009.db2.gz KLJIHOOZUUFJCV-SSDOTTSWSA-N 1 0 189.617 1.471 40 0 ADABRO [NH3+][C@H](CO)c1ccc(F)cc1Cl 72197659 169267201 /nfs/dbraw/zinc/26/72/01/169267201.db2.gz YYOIWLGZZGFMGF-MRVPVSSYSA-N 1 0 189.617 1.471 40 0 ADABRO [NH3+][C@H](Cc1ccccc1)C1=NOCC1 57219074 169267510 /nfs/dbraw/zinc/26/75/10/169267510.db2.gz LLHIFUOYSVXZEC-SNVBAGLBSA-N 1 0 190.246 1.333 40 0 ADABRO [NH3+][C@H](C[C@H]1CCCO1)c1ncccn1 53820572 169267741 /nfs/dbraw/zinc/26/77/41/169267741.db2.gz PHNIACOVQCKZJY-RKDXNWHRSA-N 1 0 193.250 1.046 40 0 ADABRO [NH3+][C@H](c1ccccc1)C1(O)CC1 95093156 169269052 /nfs/dbraw/zinc/26/90/52/169269052.db2.gz TVUCOABIFUHKRD-SECBINFHSA-N 1 0 163.220 1.211 40 0 ADABRO [NH3+][C@H](c1ccccc1)[C@H]1CCOC1 40941958 169269294 /nfs/dbraw/zinc/26/92/94/169269294.db2.gz VYDZHYBENPOBBG-WDEREUQCSA-N 1 0 177.247 1.723 40 0 in-vitro ADABRO [NH3+][C@H](c1ccc2c(n1)CCC2)C1CC1 242554681 169269469 /nfs/dbraw/zinc/26/94/69/169269469.db2.gz MSXFSMGZFVQJRQ-LBPRGKRZSA-N 1 0 188.274 1.980 40 0 ADABRO [NH3+][C@H](c1cnn(CC2CC2)c1)C1CC1 95093954 169269479 /nfs/dbraw/zinc/26/94/79/169269479.db2.gz IAYTXZXIJVNDHT-NSHDSACASA-N 1 0 191.278 1.703 40 0 ADABRO [NH3+][C@H](c1ccccc1)[C@@H]1CCOC1 40941956 169269507 /nfs/dbraw/zinc/26/95/07/169269507.db2.gz VYDZHYBENPOBBG-GHMZBOCLSA-N 1 0 177.247 1.723 40 0 in-vitro ADABRO [NH3+][C@H](c1ccccc1)c1cccnn1 95933028 169270127 /nfs/dbraw/zinc/27/01/27/169270127.db2.gz YOLLMIFVAZKEPF-LLVKDONJSA-N 1 0 185.230 1.525 40 0 in-vitro ADABRO [NH3+][C@H](c1cccnc1)C1CCOCC1 68956972 169270330 /nfs/dbraw/zinc/27/03/30/169270330.db2.gz USOYGJVJZBDMGT-NSHDSACASA-N 1 0 192.262 1.508 40 0 ADABRO [NH3+][C@H]1CC(=O)c2ccc(F)cc21 57935551 169270855 /nfs/dbraw/zinc/27/08/55/169270855.db2.gz USCREVUJYBLBLI-QMMMGPOBSA-N 1 0 165.167 1.412 40 0 ADABRO [NH3+][C@H]1CC(=O)c2ccsc21 72220932 169271071 /nfs/dbraw/zinc/27/10/71/169271071.db2.gz 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[NH3+][C@H]1CCCC[C@H]1F 26480881 169272274 /nfs/dbraw/zinc/27/22/74/169272274.db2.gz ZFZUTWAYBJFSIL-RITPCOANSA-N 1 0 117.167 1.226 40 0 ADABRO [NH3+][C@H]1CCCCc2cccnc21 95930655 169272301 /nfs/dbraw/zinc/27/23/01/169272301.db2.gz UMAUGDNWWSJJFH-VIFPVBQESA-N 1 0 162.236 1.808 40 0 ADABRO [NH3+][C@H]1CCCN(Cc2cncs2)C1 72203244 169272310 /nfs/dbraw/zinc/27/23/10/169272310.db2.gz NBIUMRZKGHHHKL-QMMMGPOBSA-N 1 0 197.307 1.066 40 0 ADABRO [NH3+][C@H]1CCCCCCC1=O 5049141 169272367 /nfs/dbraw/zinc/27/23/67/169272367.db2.gz STQBQZBZPIMPIP-ZETCQYMHSA-N 1 0 141.214 1.237 40 0 ADABRO [NH3+][C@H]1CCCC[C@@H]1n1cccc1 41054508 169272378 /nfs/dbraw/zinc/27/23/78/169272378.db2.gz XJYMZDVGLFSZJV-UWVGGRQHSA-N 1 0 164.252 1.931 40 0 ADABRO [NH3+][C@H]1CCCC[C@@H]1OCc1c[nH]cn1 257198160 169272692 /nfs/dbraw/zinc/27/26/92/169272692.db2.gz VBVKIDJGXPYDJY-UWVGGRQHSA-N 1 0 195.266 1.196 40 0 ADABRO [NH3+][C@H]1CCCC[C@H]1NCC(F)(F)F 218864418 169272773 /nfs/dbraw/zinc/27/27/73/169272773.db2.gz IMTVTNFJECQVBV-NKWVEPMBSA-N 1 0 196.216 1.408 40 0 ADABRO [NH3+][C@H]1CCCN[C@H]1c1ccccc1 33961550 169272792 /nfs/dbraw/zinc/27/27/92/169272792.db2.gz GFMAFYNUQDLPBP-QWRGUYRKSA-N 1 0 176.263 1.438 40 0 ADABRO [NH3+][C@H]1CCCN(Cc2ccncc2)C1 31993123 169272835 /nfs/dbraw/zinc/27/28/35/169272835.db2.gz KMKGAZZZZGUASJ-NSHDSACASA-N 1 0 191.278 1.005 40 0 ADABRO [NH3+][C@H]1CCCC[C@@H]1OCC(F)(F)F 19393222 169272918 /nfs/dbraw/zinc/27/29/18/169272918.db2.gz ASMIWQMJTGDMEU-BQBZGAKWSA-N 1 0 197.200 1.835 40 0 ADABRO [NH3+][C@H]1CCCC[C@H]1OCC(F)(F)F 19393228 169272939 /nfs/dbraw/zinc/27/29/39/169272939.db2.gz ASMIWQMJTGDMEU-NKWVEPMBSA-N 1 0 197.200 1.835 40 0 ADABRO [NH3+][C@H]1CCCc2ccccc2[C@@H]1O 1699140 169273021 /nfs/dbraw/zinc/27/30/21/169273021.db2.gz GHSOGAWYQSTDAJ-QWRGUYRKSA-N 1 0 177.247 1.384 40 0 ADABRO [NH3+][C@H]1CCC[C@H]1OCC(F)(F)F 23070481 169273296 /nfs/dbraw/zinc/27/32/96/169273296.db2.gz RUDJYKXEZUYUCB-NTSWFWBYSA-N 1 0 183.173 1.445 40 0 ADABRO [NH3+][C@H]1CCCNc2ccccc21 66354358 169273363 /nfs/dbraw/zinc/27/33/63/169273363.db2.gz HWCKTLUUWDOMTP-VIFPVBQESA-N 1 0 162.236 1.892 40 0 in-vitro ADABRO [NH3+][C@H]1CCC[C@@H]1OC(F)F 158852811 169273416 /nfs/dbraw/zinc/27/34/16/169273416.db2.gz HDAQBVUGOMOFIG-WHFBIAKZSA-N 1 0 151.156 1.105 40 0 ADABRO [NH3+][C@H]1CCC[C@@H]1OCC(F)(F)F 23070477 169273422 /nfs/dbraw/zinc/27/34/22/169273422.db2.gz RUDJYKXEZUYUCB-WDSKDSINSA-N 1 0 183.173 1.445 40 0 ADABRO [NH3+][C@H]1CCC[C@H]1NCc1ccco1 218869674 169273450 /nfs/dbraw/zinc/27/34/50/169273450.db2.gz RUNITTNDDVUBFE-VHSXEESVSA-N 1 0 180.251 1.249 40 0 ADABRO [NH3+][C@H]1CCC[C@](O)(c2ccccc2)C1 87652337 169273461 /nfs/dbraw/zinc/27/34/61/169273461.db2.gz ASBNINGLAUDIDD-NWDGAFQWSA-N 1 0 191.274 1.776 40 0 ADABRO [NH3+][C@H]1CCC[C@H]1NCC(F)(F)F 218881399 169273510 /nfs/dbraw/zinc/27/35/10/169273510.db2.gz GHUIXCPFGHUUDV-NTSWFWBYSA-N 1 0 182.189 1.018 40 0 ADABRO [NH3+][C@H]1CCC[C@@H]1NCC(F)(F)F 218881239 169273530 /nfs/dbraw/zinc/27/35/30/169273530.db2.gz GHUIXCPFGHUUDV-WDSKDSINSA-N 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/nfs/dbraw/zinc/27/38/26/169273826.db2.gz GHSOGAWYQSTDAJ-WDEREUQCSA-N 1 0 177.247 1.384 40 0 ADABRO [NH3+][C@H]1CCO[C@H](C(F)(F)F)C1 83270929 169274132 /nfs/dbraw/zinc/27/41/32/169274132.db2.gz XGTXXWPCMBJBCB-WHFBIAKZSA-N 1 0 169.146 1.055 40 0 ADABRO [NH3+][C@H]1CCOc2c(F)cc(F)cc21 16083000 169274182 /nfs/dbraw/zinc/27/41/82/169274182.db2.gz ZKIGFYDHFRNAMR-QMMMGPOBSA-N 1 0 185.173 1.747 40 0 in-vitro ADABRO [NH3+][C@H]1CCCn2cc(C3CC3)nc21 82398140 169274313 /nfs/dbraw/zinc/27/43/13/169274313.db2.gz QDKCRYCMFMLNRH-QMMMGPOBSA-N 1 0 177.251 1.554 40 0 ADABRO [NH3+][C@H]1CCN(c2ncccc2Cl)C1 50244032 169274589 /nfs/dbraw/zinc/27/45/89/169274589.db2.gz ZWHDLUCBDCSQQN-ZETCQYMHSA-N 1 0 197.669 1.272 40 0 ADABRO [NH3+][C@H]1CCN(c2cc(F)cc(F)c2)C1 37241996 169274610 /nfs/dbraw/zinc/27/46/10/169274610.db2.gz MTPGQCONVWCIKG-VIFPVBQESA-N 1 0 198.216 1.502 40 0 ADABRO [NH3+][C@H]1CCN(Cc2ccsc2)C1 50227858 169274619 /nfs/dbraw/zinc/27/46/19/169274619.db2.gz HOMXVWQSBMJCBB-VIFPVBQESA-N 1 0 182.292 1.281 40 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/nfs/dbraw/zinc/27/55/46/169275546.db2.gz MEOSMVOYORVSJA-DMTCNVIQSA-N 1 0 139.120 1.286 40 0 in-vitro ADABRO [NH3+][C@H]1CCc2cc(F)ccc2C1 16082939 169275599 /nfs/dbraw/zinc/27/55/99/169275599.db2.gz DFJWRBBRNOCYRE-JTQLQIEISA-N 1 0 165.211 1.642 40 0 in-vitro ADABRO [NH3+][C@H]1CC[C@@]2(CCCO2)C1 217902291 169275635 /nfs/dbraw/zinc/27/56/35/169275635.db2.gz CIYOGFQAHPYXSN-YUMQZZPRSA-N 1 0 141.214 1.047 40 0 ADABRO [NH3+][C@H]1CCc2c(Cl)cccc2[C@@H]1O 8699447 169275680 /nfs/dbraw/zinc/27/56/80/169275680.db2.gz JJHAJKJCUFFPFE-UWVGGRQHSA-N 1 0 197.665 1.647 40 0 ADABRO [NH3+][C@H]1CCc2c(F)cccc2NC1=O 147955542 169275736 /nfs/dbraw/zinc/27/57/36/169275736.db2.gz MXMZKWCMCAQUQR-QMMMGPOBSA-N 1 0 194.209 1.038 40 0 ADABRO [NH3+][C@H]1CCc2cc(Cl)ccc2[C@@H]1O 19795468 169275761 /nfs/dbraw/zinc/27/57/61/169275761.db2.gz QUOYXBHYXUXVSL-UWVGGRQHSA-N 1 0 197.665 1.647 40 0 ADABRO [NH3+][C@H]1CCc2cc(Cl)cnc21 96029018 169275765 /nfs/dbraw/zinc/27/57/65/169275765.db2.gz UNTZQCURYGQUJJ-ZETCQYMHSA-N 1 0 168.627 1.681 40 0 ADABRO [NH3+][C@H]1CC[C@@H](C(F)(F)F)C1 68577119 169275858 /nfs/dbraw/zinc/27/58/58/169275858.db2.gz XDOIOCJYPKXXMK-UHNVWZDZSA-N 1 0 153.147 1.676 40 0 ADABRO [NH3+][C@H]1CCc2c1ccc(F)c2F 82522890 169275868 /nfs/dbraw/zinc/27/58/68/169275868.db2.gz UQZVNILLIBEMJF-QMMMGPOBSA-N 1 0 169.174 1.911 40 0 ADABRO [NH3+][C@H]1CC[C@H]2CCCC[C@H]2C1=O 4722144 169276085 /nfs/dbraw/zinc/27/60/85/169276085.db2.gz UULINAPUMFRYAW-HLTSFMKQSA-N 1 0 167.252 1.483 40 0 ADABRO [NH3+][C@H]1CCOc2cccc(F)c21 82852636 169276233 /nfs/dbraw/zinc/27/62/33/169276233.db2.gz MUOIMTYOOKUVEP-ZETCQYMHSA-N 1 0 167.183 1.608 40 0 ADABRO [NH3+][C@H]1CC[C@@H]2CCCC[C@H]2C1=O 4722141 169276278 /nfs/dbraw/zinc/27/62/78/169276278.db2.gz UULINAPUMFRYAW-YIZRAAEISA-N 1 0 167.252 1.483 40 0 ADABRO [NH3+][C@H]1CC[C@@H]2CCCC[C@@H]2C1=O 4722143 169276289 /nfs/dbraw/zinc/27/62/89/169276289.db2.gz UULINAPUMFRYAW-CIUDSAMLSA-N 1 0 167.252 1.483 40 0 ADABRO [NH3+][C@H]1CC[C@H]2CCCC[C@@H]2C1=O 4722145 169276300 /nfs/dbraw/zinc/27/63/00/169276300.db2.gz UULINAPUMFRYAW-VGMNWLOBSA-N 1 0 167.252 1.483 40 0 ADABRO [NH3+][C@H]1CCc2c(F)cccc2C1 8699655 169276325 /nfs/dbraw/zinc/27/63/25/169276325.db2.gz VCSRUJJOQUHUJC-QMMMGPOBSA-N 1 0 165.211 1.642 40 0 ADABRO [NH3+][C@H]1CCc2cc(Cl)ccc2[C@H]1O 19795470 169276335 /nfs/dbraw/zinc/27/63/35/169276335.db2.gz QUOYXBHYXUXVSL-VHSXEESVSA-N 1 0 197.665 1.647 40 0 ADABRO [NH3+][C@H]1CCc2c(Cl)cccc2[C@H]1O 8699445 169276373 /nfs/dbraw/zinc/27/63/73/169276373.db2.gz JJHAJKJCUFFPFE-VHSXEESVSA-N 1 0 197.665 1.647 40 0 ADABRO [NH3+][C@H]1CC[C@H](C(F)(F)F)C1 68577123 169276409 /nfs/dbraw/zinc/27/64/09/169276409.db2.gz XDOIOCJYPKXXMK-WHFBIAKZSA-N 1 0 153.147 1.676 40 0 ADABRO [NH3+][C@H]1CC[C@H](Cc2cnccn2)CC1 257309701 169276424 /nfs/dbraw/zinc/27/64/24/169276424.db2.gz UCAQXJDXWWQVNQ-MGCOHNPYSA-N 1 0 191.278 1.537 40 0 ADABRO [NH3+][C@H]1CCc2cc3c(cc2C1)OCO3 2010187 169276433 /nfs/dbraw/zinc/27/64/33/169276433.db2.gz AWSBQWZZLBPUQH-VIFPVBQESA-N 1 0 191.230 1.231 40 0 in-vitro ADABRO [NH3+][C@H]1CCc2ccncc21 25920408 169276546 /nfs/dbraw/zinc/27/65/46/169276546.db2.gz BSLDLBDKLNMSDT-QMMMGPOBSA-N 1 0 134.182 1.028 40 0 ADABRO [NH3+][C@H]1COc2c(F)cccc2C1 16083004 169276569 /nfs/dbraw/zinc/27/65/69/169276569.db2.gz JVCIAMBSPLDYRZ-SSDOTTSWSA-N 1 0 167.183 1.088 40 0 ADABRO [NH3+][C@H]1COc2ccc(Cl)cc2C1 16083022 169277202 /nfs/dbraw/zinc/27/72/02/169277202.db2.gz CWEGKILGPOHDEU-MRVPVSSYSA-N 1 0 183.638 1.602 40 0 ADABRO [NH3+][C@H]1COc2c(F)cc(F)cc21 8699634 169277396 /nfs/dbraw/zinc/27/73/96/169277396.db2.gz GEGMSPAFIBENDA-ZETCQYMHSA-N 1 0 171.146 1.357 40 0 ADABRO [NH3+][C@H]1CSc2ccccc2NC1=O 4202603 169277527 /nfs/dbraw/zinc/27/75/27/169277527.db2.gz CVTKHBONQJBXKR-LURJTMIESA-N 1 0 194.259 1.058 40 0 ADABRO [NH3+][C@H]1CSc2ccc(F)cc2C1 2599305 169277605 /nfs/dbraw/zinc/27/76/05/169277605.db2.gz WMEAVTJJSGQCND-MRVPVSSYSA-N 1 0 183.251 1.801 40 0 ADABRO [NH3+][C@H]1CCc2ccccc2N1 39199670 169277625 /nfs/dbraw/zinc/27/76/25/169277625.db2.gz XGKHUHWWPFOKMN-SECBINFHSA-N 1 0 148.209 1.330 40 0 ADABRO [NH3+][C@H]1C[C@@]2(c3ccccc3)CO[C@@H]1C2 218698642 169277752 /nfs/dbraw/zinc/27/77/52/169277752.db2.gz BJJSWRWSTPZIOL-TUAOUCFPSA-N 1 0 189.258 1.444 40 0 ADABRO [NH3+][C@H]1C[C@@H](c2ccccc2)CCC1=O 43651907 169277943 /nfs/dbraw/zinc/27/79/43/169277943.db2.gz DJKXCCOEMYOSMD-QWRGUYRKSA-N 1 0 189.258 1.851 40 0 ADABRO [NH3+][C@H]1C[C@H](c2ccccc2)CCC1=O 43666814 169277989 /nfs/dbraw/zinc/27/79/89/169277989.db2.gz DJKXCCOEMYOSMD-MNOVXSKESA-N 1 0 189.258 1.851 40 0 ADABRO [NH3+][C@H]1C[C@@H]1c1cccc(F)c1F 71373212 169278059 /nfs/dbraw/zinc/27/80/59/169278059.db2.gz MCABSRDMAUTFDE-SVRRBLITSA-N 1 0 169.174 1.779 40 0 in-vitro ADABRO [NH3+][C@H]1C[C@@H]1c1ccccc1F 32005658 169278140 /nfs/dbraw/zinc/27/81/40/169278140.db2.gz ZIOFMQVJOFSLSH-APPZFPTMSA-N 1 0 151.184 1.640 40 0 ADABRO [NH3+][C@H]1C[C@@]12CCCc1ccccc12 52126066 169278183 /nfs/dbraw/zinc/27/81/83/169278183.db2.gz IGXYHBHMUDFFIA-NWDGAFQWSA-N 1 0 173.259 1.992 40 0 in-vitro ADABRO [NH3+][C@H]1C[C@@]12CCOc1ccc(F)cc12 218683547 169278441 /nfs/dbraw/zinc/27/84/41/169278441.db2.gz YMNMEYVEWFIAHC-WDEREUQCSA-N 1 0 193.221 1.577 40 0 ADABRO [NH3+][C@H]1C[C@@H]1c1c(F)cccc1F 37381274 169278575 /nfs/dbraw/zinc/27/85/75/169278575.db2.gz FPGVHAXCODNNAI-XNCJUZBTSA-N 1 0 169.174 1.779 40 0 ADABRO [NH3+][C@H]1C[C@@H]1OCc1ccccc1 228973954 169278626 /nfs/dbraw/zinc/27/86/26/169278626.db2.gz XQMITZOATJXOHO-UWVGGRQHSA-N 1 0 163.220 1.303 40 0 ADABRO [NH3+][C@H]1C[C@@H]1c1cc(F)ccc1F 37381198 169278643 /nfs/dbraw/zinc/27/86/43/169278643.db2.gz GKCSCAZEVIMQGV-APPZFPTMSA-N 1 0 169.174 1.779 40 0 ADABRO [NH3+][C@H]1C[C@@]12CCOc1ccccc12 52126038 169278702 /nfs/dbraw/zinc/27/87/02/169278702.db2.gz GLGVXWNTQUCBPH-WDEREUQCSA-N 1 0 175.231 1.438 40 0 in-vitro ADABRO [NH3+][C@H]1C[C@@H]1c1ccco1 20380962 169278705 /nfs/dbraw/zinc/27/87/05/169278705.db2.gz LFHBYTUSHUITDZ-WDSKDSINSA-N 1 0 123.155 1.094 40 0 ADABRO [NH3+][C@H]1C[C@@H]1COc1ccccc1 85400325 169278751 /nfs/dbraw/zinc/27/87/51/169278751.db2.gz HRAJVCFWLHXBTC-SCZZXKLOSA-N 1 0 163.220 1.413 40 0 ADABRO [NH3+][C@H]1C[C@@H]1c1ccsc1 20380978 169278762 /nfs/dbraw/zinc/27/87/62/169278762.db2.gz LMXUPPWQKXDJNR-RQJHMYQMSA-N 1 0 139.223 1.563 40 0 ADABRO [NH3+][C@H]1C[C@@H]1c1cccs1 20380993 169278823 /nfs/dbraw/zinc/27/88/23/169278823.db2.gz VVGLOBBDGMVHNZ-WDSKDSINSA-N 1 0 139.223 1.563 40 0 ADABRO [NH3+][C@H]1C[C@H]1c1ccco1 20380970 169278933 /nfs/dbraw/zinc/27/89/33/169278933.db2.gz LFHBYTUSHUITDZ-RITPCOANSA-N 1 0 123.155 1.094 40 0 ADABRO [NH3+][C@H]1C[C@]12CCCc1ccccc12 52126067 169279046 /nfs/dbraw/zinc/27/90/46/169279046.db2.gz IGXYHBHMUDFFIA-RYUDHWBXSA-N 1 0 173.259 1.992 40 0 in-vitro ADABRO [NH3+][C@H]1Cc2c(Cl)cccc2[C@@H]1O 8699407 169279296 /nfs/dbraw/zinc/27/92/96/169279296.db2.gz JCIWFUFAVKLBNC-IUCAKERBSA-N 1 0 183.638 1.257 40 0 ADABRO [NH3+][C@H]1C[C@H]1c1cccs1 20381001 169279366 /nfs/dbraw/zinc/27/93/66/169279366.db2.gz VVGLOBBDGMVHNZ-RITPCOANSA-N 1 0 139.223 1.563 40 0 ADABRO [NH3+][C@H]1C[C@]12CCOc1ccc(F)cc12 218683703 169279514 /nfs/dbraw/zinc/27/95/14/169279514.db2.gz YMNMEYVEWFIAHC-QWRGUYRKSA-N 1 0 193.221 1.577 40 0 ADABRO [NH3+][C@H]1C[C@H]1c1ccsc1 20380986 169279519 /nfs/dbraw/zinc/27/95/19/169279519.db2.gz LMXUPPWQKXDJNR-BQBZGAKWSA-N 1 0 139.223 1.563 40 0 ADABRO [NH3+][C@H]1C[C@H]1OCc1ccccc1 228973983 169279527 /nfs/dbraw/zinc/27/95/27/169279527.db2.gz XQMITZOATJXOHO-VHSXEESVSA-N 1 0 163.220 1.303 40 0 ADABRO [NH3+][C@H]1C[C@H]1c1cccc(F)c1F 71373211 169279662 /nfs/dbraw/zinc/27/96/62/169279662.db2.gz MCABSRDMAUTFDE-XPUUQOCRSA-N 1 0 169.174 1.779 40 0 in-vitro ADABRO [NH3+][C@H]1C[C@H]2CC[C@@H]1C2 2555279 169279672 /nfs/dbraw/zinc/27/96/72/169279672.db2.gz JEPPYVOSGKWVSJ-XVMARJQXSA-N 1 0 111.188 1.134 40 0 ADABRO [NH3+][C@H]1C[C@]12CCOc1ccccc12 52126039 169279746 /nfs/dbraw/zinc/27/97/46/169279746.db2.gz GLGVXWNTQUCBPH-QWRGUYRKSA-N 1 0 175.231 1.438 40 0 in-vitro ADABRO [NH3+][C@H]1C[C@H]1c1c(F)cccc1F 37381272 169279818 /nfs/dbraw/zinc/27/98/18/169279818.db2.gz FPGVHAXCODNNAI-XRGYYRRGSA-N 1 0 169.174 1.779 40 0 ADABRO [NH3+][C@H]1C[C@H]1COc1ccccc1 85400323 169279890 /nfs/dbraw/zinc/27/98/90/169279890.db2.gz HRAJVCFWLHXBTC-WPRPVWTQSA-N 1 0 163.220 1.413 40 0 ADABRO [NH3+][C@H]1Cc2c(Cl)cccc2[C@H]1O 8699405 169279948 /nfs/dbraw/zinc/27/99/48/169279948.db2.gz JCIWFUFAVKLBNC-DTWKUNHWSA-N 1 0 183.638 1.257 40 0 ADABRO [NH3+][C@H]1C[C@H]1c1cc(F)ccc1F 37381195 169280012 /nfs/dbraw/zinc/28/00/12/169280012.db2.gz GKCSCAZEVIMQGV-CBAPKCEASA-N 1 0 169.174 1.779 40 0 ADABRO [NH3+][C@H]1C[C@H]1c1ccccc1F 32005663 169280051 /nfs/dbraw/zinc/28/00/51/169280051.db2.gz ZIOFMQVJOFSLSH-CBAPKCEASA-N 1 0 151.184 1.640 40 0 ADABRO [NH3+][C@H]1[C@H]2COc3ccccc3[C@H]21 96509494 169280602 /nfs/dbraw/zinc/28/06/02/169280602.db2.gz IPMROVIPBDYSSS-SFGNSQDASA-N 1 0 161.204 1.120 40 0 ADABRO [NH3+][C@H]1c2ccccc2CCC[C@@H]1O 30678593 169281285 /nfs/dbraw/zinc/28/12/85/169281285.db2.gz BTRCHTMVMNPPSF-QWRGUYRKSA-N 1 0 177.247 1.384 40 0 ADABRO [NH3+][C@H]1c2ccccc2CCC[C@H]1O 30678601 169281581 /nfs/dbraw/zinc/28/15/81/169281581.db2.gz BTRCHTMVMNPPSF-MNOVXSKESA-N 1 0 177.247 1.384 40 0 ADABRO Nc1cc(-n2cccc2)cc[nH+]1 72192451 169284309 /nfs/dbraw/zinc/28/43/09/169284309.db2.gz GMFUQKXRACFPPT-UHFFFAOYSA-N 1 0 159.192 1.455 40 0 ADABRO Nc1cc(C(F)(F)F)cc(N)[nH+]1 95930377 169285440 /nfs/dbraw/zinc/28/54/40/169285440.db2.gz HSJXBBISBKAWAL-UHFFFAOYSA-N 1 0 177.129 1.265 40 0 in-vitro ADABRO Nc1cc(Cl)ccc1C1=[NH+]CCN1 13519401 169286259 /nfs/dbraw/zinc/28/62/59/169286259.db2.gz BCZJUMMZMIOOPK-UHFFFAOYSA-N 1 0 195.653 1.272 40 0 ADABRO Nc1cc(N)c2ccc[nH+]c2c1O 13283990 169287457 /nfs/dbraw/zinc/28/74/57/169287457.db2.gz LZKZQHIHBPJQIL-UHFFFAOYSA-N 1 0 175.191 1.105 40 0 ADABRO Nc1cc(N)c2ccccc2[nH+]1 14982577 169287658 /nfs/dbraw/zinc/28/76/58/169287658.db2.gz NKXSJFUIFJMXED-UHFFFAOYSA-N 1 0 159.192 1.399 40 0 ADABRO Nc1cc([C@H]2CCOC2)ccn1 44121974 169288147 /nfs/dbraw/zinc/28/81/47/169288147.db2.gz XHRJSTHWGCCOOE-QMMMGPOBSA-N 1 0 164.208 1.168 40 0 ADABRO Nc1cc2cccc(F)c2cn1 91692367 169288400 /nfs/dbraw/zinc/28/84/00/169288400.db2.gz JJTYKLXYDJBGKK-UHFFFAOYSA-N 1 0 162.167 1.956 40 0 ADABRO Nc1cc2ccsc2cn1 114331387 169288535 /nfs/dbraw/zinc/28/85/35/169288535.db2.gz RVQNZKJHYRFBBM-UHFFFAOYSA-N 1 0 150.206 1.879 40 0 ADABRO Nc1cc2ccccc2nc1N 26441138 169288659 /nfs/dbraw/zinc/28/86/59/169288659.db2.gz MAROONSWSSXHPU-UHFFFAOYSA-N 1 0 159.192 1.399 40 0 ADABRO Nc1cc2ccc(F)cc2cn1 91692365 169288676 /nfs/dbraw/zinc/28/86/76/169288676.db2.gz HCSIQTPWVNBHCC-UHFFFAOYSA-N 1 0 162.167 1.956 40 0 ADABRO Nc1cc2c(cc1F)C[NH2+]CC2 97062538 169289042 /nfs/dbraw/zinc/28/90/42/169289042.db2.gz NNAHQMFKVYLHRC-UHFFFAOYSA-N 1 0 166.199 1.054 40 0 ADABRO Nc1cc2c(cc1Cl)C[NH2+]C2 45328703 169289177 /nfs/dbraw/zinc/28/91/77/169289177.db2.gz CSFOLQYOILLXDX-UHFFFAOYSA-N 1 0 168.627 1.525 40 0 ADABRO Nc1ccc(C2([NH3+])CC2)cc1 88189390 169291029 /nfs/dbraw/zinc/29/10/29/169291029.db2.gz XESVHCCQIFLSPO-UHFFFAOYSA-N 1 0 148.209 1.217 40 0 in-vitro ADABRO Nc1ccc(C2=[NH+]CCC2)cn1 72212347 169291175 /nfs/dbraw/zinc/29/11/75/169291175.db2.gz NONBIMJEMZXTJD-UHFFFAOYSA-N 1 0 161.208 1.247 40 0 ADABRO Nc1ccc(C2=[NH+]CCCC2)cn1 72212373 169291408 /nfs/dbraw/zinc/29/14/08/169291408.db2.gz SGDSEFCODRWCJS-UHFFFAOYSA-N 1 0 175.235 1.637 40 0 ADABRO Nc1ccc(C2=[NH+]O[C@H]3C[C@@H]23)cc1 217839315 169291469 /nfs/dbraw/zinc/29/14/69/169291469.db2.gz WLEQEBALFUGCCK-BDAKNGLRSA-N 1 0 174.203 1.392 40 0 ADABRO Nc1ccc(C2=[NH+]O[C@@H]3C[C@H]23)cc1 217839396 169291500 /nfs/dbraw/zinc/29/15/00/169291500.db2.gz WLEQEBALFUGCCK-DTWKUNHWSA-N 1 0 174.203 1.392 40 0 ADABRO Nc1ccc(C[NH+]2CCCCC2)cn1 50792633 169291710 /nfs/dbraw/zinc/29/17/10/169291710.db2.gz AELUFSJBHANGHR-UHFFFAOYSA-N 1 0 191.278 1.650 40 0 in-vitro ADABRO Nc1ccc(C2=[NH+]CCCN2)cc1 16123888 169291846 /nfs/dbraw/zinc/29/18/46/169291846.db2.gz ZPDYCNXXQBVTQP-UHFFFAOYSA-N 1 0 175.235 1.009 40 0 ADABRO Nc1ccc(C[NH+]2CCCC2)cn1 50792160 169291857 /nfs/dbraw/zinc/29/18/57/169291857.db2.gz HYMKMGCFRHGKLN-UHFFFAOYSA-N 1 0 177.251 1.260 40 0 in-vitro ADABRO Nc1ccc([C@H]2CCCC[NH2+]2)cn1 72212375 169293642 /nfs/dbraw/zinc/29/36/42/169293642.db2.gz OHVVRGHVPGLLTQ-SECBINFHSA-N 1 0 177.251 1.478 40 0 ADABRO Nc1ccc([C@H]2CCC[NH2+]2)cc1 35571239 169293702 /nfs/dbraw/zinc/29/37/02/169293702.db2.gz KZQPHWGFVFLYRG-SNVBAGLBSA-N 1 0 162.236 1.693 40 0 ADABRO Nc1ccc([C@H]2CC[NH2+]C2)cc1 44135459 169293860 /nfs/dbraw/zinc/29/38/60/169293860.db2.gz NHMLQMGCKYZMCW-VIFPVBQESA-N 1 0 162.236 1.346 40 0 ADABRO Nc1ccc([C@@H]2CCC[NH2+]2)cn1 38665497 169293864 /nfs/dbraw/zinc/29/38/64/169293864.db2.gz VPMKOBWJJBQIGD-QMMMGPOBSA-N 1 0 163.224 1.088 40 0 ADABRO Nc1ccc([C@@H]([NH3+])c2ccccc2)cn1 72225132 169293983 /nfs/dbraw/zinc/29/39/83/169293983.db2.gz DNWSCQAGHMILTO-LBPRGKRZSA-N 1 0 199.257 1.712 40 0 ADABRO Nc1ccc([C@@H]2CCCC[NH2+]2)cn1 72212374 169294024 /nfs/dbraw/zinc/29/40/24/169294024.db2.gz OHVVRGHVPGLLTQ-VIFPVBQESA-N 1 0 177.251 1.478 40 0 ADABRO Nc1ccc([C@@H]2CC[NH2+]C2)cc1 44135457 169294138 /nfs/dbraw/zinc/29/41/38/169294138.db2.gz NHMLQMGCKYZMCW-SECBINFHSA-N 1 0 162.236 1.346 40 0 ADABRO Nc1ccc([C@H]([NH3+])c2ccccc2)cn1 72225133 169294153 /nfs/dbraw/zinc/29/41/53/169294153.db2.gz DNWSCQAGHMILTO-GFCCVEGCSA-N 1 0 199.257 1.712 40 0 ADABRO Nc1ccc([C@@H]2CCC[NH2+]2)cc1 2509822 169294155 /nfs/dbraw/zinc/29/41/55/169294155.db2.gz KZQPHWGFVFLYRG-JTQLQIEISA-N 1 0 162.236 1.693 40 0 ADABRO Nc1ccc([C@H]2CCC[NH2+]2)cn1 38665499 169294165 /nfs/dbraw/zinc/29/41/65/169294165.db2.gz VPMKOBWJJBQIGD-MRVPVSSYSA-N 1 0 163.224 1.088 40 0 ADABRO Nc1ccc2c(c1)CC[N@H+](C1CC1)C2 213358590 169294355 /nfs/dbraw/zinc/29/43/55/169294355.db2.gz GTJVWZRSYYIKSP-UHFFFAOYSA-N 1 0 188.274 1.789 40 0 ADABRO Nc1ccc2ccc(N)[nH+]c2c1 1572296 169294642 /nfs/dbraw/zinc/29/46/42/169294642.db2.gz JXQSVUMLMHXBMH-UHFFFAOYSA-N 1 0 159.192 1.399 40 0 ADABRO Nc1ccc2c(c1)[nH+]c1n2CCC1 40166201 169294709 /nfs/dbraw/zinc/29/47/09/169294709.db2.gz ONXVHKXADDPGSJ-UHFFFAOYSA-N 1 0 173.219 1.565 40 0 ADABRO Nc1ccc2c(c1)CC[NH2+]C21CCC1 117630873 169294953 /nfs/dbraw/zinc/29/49/53/169294953.db2.gz MCLSTAPOMBGCLF-UHFFFAOYSA-N 1 0 188.274 1.794 40 0 ADABRO Nc1ccc2c(c1)[nH+]c1n2CCCC1 39239278 169295158 /nfs/dbraw/zinc/29/51/58/169295158.db2.gz ZLAFVSXXGDPVKG-UHFFFAOYSA-N 1 0 187.246 1.955 40 0 in-vitro ADABRO Nc1ccc[n+](-c2ccc(F)cc2)c1 331559 169295305 /nfs/dbraw/zinc/29/53/05/169295305.db2.gz CMFRYWWKPFXNEH-UHFFFAOYSA-N 1 0 189.213 1.685 40 0 ADABRO Nc1cccc(O[C@@H]2CC[NH2+]C2)c1 98180700 169296632 /nfs/dbraw/zinc/29/66/32/169296632.db2.gz MSSAFEKOQVIRFC-SNVBAGLBSA-N 1 0 178.235 1.010 40 0 ADABRO Nc1cccc(O[C@H]2CC[NH2+]C2)c1 83324036 169296821 /nfs/dbraw/zinc/29/68/21/169296821.db2.gz MSSAFEKOQVIRFC-JTQLQIEISA-N 1 0 178.235 1.010 40 0 ADABRO Nc1cccc(C2=[NH+]O[C@H]3C[C@@H]23)c1 217839671 169296840 /nfs/dbraw/zinc/29/68/40/169296840.db2.gz WFNOMURQKNUSIA-BDAKNGLRSA-N 1 0 174.203 1.392 40 0 ADABRO Nc1cccc(C2=[NH+]O[C@@H]3C[C@H]23)c1 217839744 169297120 /nfs/dbraw/zinc/29/71/20/169297120.db2.gz WFNOMURQKNUSIA-DTWKUNHWSA-N 1 0 174.203 1.392 40 0 ADABRO Nc1cccc(N2CCC[NH2+]CC2)c1 26896789 169297177 /nfs/dbraw/zinc/29/71/77/169297177.db2.gz RAOIDXGYKMOZET-UHFFFAOYSA-N 1 0 191.278 1.069 40 0 ADABRO Nc1cccc([C@H]2CC[NH2+]C2)c1 44135463 169297579 /nfs/dbraw/zinc/29/75/79/169297579.db2.gz NCCAHXJXZSQBBE-VIFPVBQESA-N 1 0 162.236 1.346 40 0 ADABRO Nc1cccc([C@H]2CCC[NH2+]C2)c1 2553951 169297758 /nfs/dbraw/zinc/29/77/58/169297758.db2.gz BOSQHIJRMAXPNN-JTQLQIEISA-N 1 0 176.263 1.736 40 0 ADABRO Nc1cccc([C@@H]2CCC[NH2+]C2)c1 22015340 169297870 /nfs/dbraw/zinc/29/78/70/169297870.db2.gz BOSQHIJRMAXPNN-SNVBAGLBSA-N 1 0 176.263 1.736 40 0 ADABRO Nc1cccc([C@@H]2CC[NH2+]C2)c1 44135461 169297945 /nfs/dbraw/zinc/29/79/45/169297945.db2.gz NCCAHXJXZSQBBE-SECBINFHSA-N 1 0 162.236 1.346 40 0 ADABRO Nc1ccccc1[C@@H]1CC[NH2+]C1 44135407 169298312 /nfs/dbraw/zinc/29/83/12/169298312.db2.gz YXBVDLXQBRTZJC-MRVPVSSYSA-N 1 0 162.236 1.346 40 0 ADABRO Nc1ccccc1C1=[NH+]O[C@H]2C[C@@H]12 217839999 169298515 /nfs/dbraw/zinc/29/85/15/169298515.db2.gz JPBVYEKUXQTYQF-APPZFPTMSA-N 1 0 174.203 1.392 40 0 ADABRO Nc1ccccc1[C@@H]1CCC[NH2+]C1 44135476 169298522 /nfs/dbraw/zinc/29/85/22/169298522.db2.gz QHCIACUHIRSDGY-SECBINFHSA-N 1 0 176.263 1.736 40 0 ADABRO Nc1ccccc1[C@H]1CC[NH2+]C1 44135409 169298599 /nfs/dbraw/zinc/29/85/99/169298599.db2.gz YXBVDLXQBRTZJC-QMMMGPOBSA-N 1 0 162.236 1.346 40 0 ADABRO Nc1ccccc1[C@H]1CCC[NH2+]1 35571247 169298605 /nfs/dbraw/zinc/29/86/05/169298605.db2.gz XSPKIWDYMHSNDF-SNVBAGLBSA-N 1 0 162.236 1.693 40 0 ADABRO Nc1ccccc1NCc1c[nH]cn1 84080815 169298699 /nfs/dbraw/zinc/29/86/99/169298699.db2.gz NKXAVQKAFRLCAA-UHFFFAOYSA-N 1 0 188.234 1.604 40 0 ADABRO Nc1ccccc1[C@@H]1CCC[NH2+]1 2509826 169298961 /nfs/dbraw/zinc/29/89/61/169298961.db2.gz XSPKIWDYMHSNDF-JTQLQIEISA-N 1 0 162.236 1.693 40 0 ADABRO Nc1ccccc1[C@H]1CCC[NH2+]C1 44135478 169299017 /nfs/dbraw/zinc/29/90/17/169299017.db2.gz QHCIACUHIRSDGY-VIFPVBQESA-N 1 0 176.263 1.736 40 0 ADABRO Nc1ccccc1C1=[NH+]O[C@@H]2C[C@H]12 217840072 169299044 /nfs/dbraw/zinc/29/90/44/169299044.db2.gz JPBVYEKUXQTYQF-IONNQARKSA-N 1 0 174.203 1.392 40 0 ADABRO Nc1cc[nH+]c(-c2ccncc2)c1 44118509 169299663 /nfs/dbraw/zinc/29/96/63/169299663.db2.gz HYXAPDBMSRLKMT-UHFFFAOYSA-N 1 0 171.203 1.726 40 0 ADABRO Nc1cc[nH+]c(N)c1Br 14982235 169299824 /nfs/dbraw/zinc/29/98/24/169299824.db2.gz NVKFROUJVVIUSL-UHFFFAOYSA-N 1 0 188.028 1.009 40 0 in-vitro ADABRO Nc1cc[nH+]cc1NC1CC1 88189576 169300228 /nfs/dbraw/zinc/30/02/28/169300228.db2.gz LXWOEZGSEOIVNS-UHFFFAOYSA-N 1 0 149.197 1.238 40 0 ADABRO Nc1cc[nH+]cc1-c1cccnc1 47212428 169300246 /nfs/dbraw/zinc/30/02/46/169300246.db2.gz KLHQCGVQDJSZJJ-UHFFFAOYSA-N 1 0 171.203 1.726 40 0 ADABRO Nc1cc[nH+]c(NCC(F)(F)F)c1 43568372 169301069 /nfs/dbraw/zinc/30/10/69/169301069.db2.gz WTEIZIOSUSPYDQ-UHFFFAOYSA-N 1 0 191.156 1.638 40 0 ADABRO Nc1c[nH+]c2ccc(F)cn12 82694684 169302140 /nfs/dbraw/zinc/30/21/40/169302140.db2.gz DBKKYQIWVODMIZ-UHFFFAOYSA-N 1 0 151.144 1.056 40 0 ADABRO Nc1cncc(C[NH+]2CCCCC2)c1 40435026 169302692 /nfs/dbraw/zinc/30/26/92/169302692.db2.gz IOIWRWRNLSWXSY-UHFFFAOYSA-N 1 0 191.278 1.650 40 0 ADABRO Nc1c[nH+]cn1Cc1ccccc1 199548394 169302754 /nfs/dbraw/zinc/30/27/54/169302754.db2.gz PGDVTJFTVHSOGE-UHFFFAOYSA-N 1 0 173.219 1.514 40 0 ADABRO Nc1[nH+]c(C2CC2)n2ccccc12 107308771 169304478 /nfs/dbraw/zinc/30/44/78/169304478.db2.gz VYKNJOYIOUFDIK-UHFFFAOYSA-N 1 0 173.219 1.794 40 0 ADABRO Nc1[nH]cc(-c2cccc(F)c2)[nH+]1 83963835 169304882 /nfs/dbraw/zinc/30/48/82/169304882.db2.gz NGJAANJQMWNFFF-UHFFFAOYSA-N 1 0 177.182 1.798 40 0 ADABRO Nc1[nH]c2ccc3ncccc3c2[nH+]1 5117286 169306475 /nfs/dbraw/zinc/30/64/75/169306475.db2.gz GSLMSTTZNJHJRA-UHFFFAOYSA-N 1 0 184.202 1.693 40 0 in-vitro ADABRO Nc1[nH]c2c(Cl)cc(F)cc2[nH+]1 225971566 169306593 /nfs/dbraw/zinc/30/65/93/169306593.db2.gz VZOVYIDEZHOLGN-UHFFFAOYSA-N 1 0 185.589 1.938 40 0 ADABRO Nc1nc([C@@H]2CCCC[NH2+]2)cs1 145227286 169307387 /nfs/dbraw/zinc/30/73/87/169307387.db2.gz ZNAHTTIXDKVLIH-LURJTMIESA-N 1 0 183.280 1.540 40 0 ADABRO Nc1nc([C@H]2CCCC[NH2+]2)cs1 145227486 169307392 /nfs/dbraw/zinc/30/73/92/169307392.db2.gz ZNAHTTIXDKVLIH-ZCFIWIBFSA-N 1 0 183.280 1.540 40 0 ADABRO Nc1[nH]cc(Cc2ccccc2)[nH+]1 39132906 169307601 /nfs/dbraw/zinc/30/76/01/169307601.db2.gz GYYKMKAYCNMBGU-UHFFFAOYSA-N 1 0 173.219 1.583 40 0 ADABRO Nc1[nH+]c2ccccc2n1C1CC1 20586095 169307718 /nfs/dbraw/zinc/30/77/18/169307718.db2.gz ZHOYGOVZAALSPT-UHFFFAOYSA-N 1 0 173.219 1.953 40 0 in-vitro ADABRO Nc1ncc(C[NH2+]C2CCCC2)cn1 62717358 169307774 /nfs/dbraw/zinc/30/77/74/169307774.db2.gz JCACDBKYFTVMCZ-UHFFFAOYSA-N 1 0 192.266 1.091 40 0 ADABRO Nc1[nH]cc(-c2cccs2)[nH+]1 31891176 169308300 /nfs/dbraw/zinc/30/83/00/169308300.db2.gz BZNSLDJQLYGLGH-UHFFFAOYSA-N 1 0 165.221 1.720 40 0 ADABRO Nc1ncccc1C1=[NH+]CCC1 72212401 169308790 /nfs/dbraw/zinc/30/87/90/169308790.db2.gz DWRGCAGIVFLYIW-UHFFFAOYSA-N 1 0 161.208 1.247 40 0 ADABRO Nc1ncccc1CC1CC[NH2+]CC1 95884426 169308811 /nfs/dbraw/zinc/30/88/11/169308811.db2.gz GGDSLEWRNSYSOZ-UHFFFAOYSA-N 1 0 191.278 1.206 40 0 ADABRO Nc1ncccc1C1=[NH+]CCCC1 72212429 169309258 /nfs/dbraw/zinc/30/92/58/169309258.db2.gz KLDXGIRIRRYLIX-UHFFFAOYSA-N 1 0 175.235 1.637 40 0 ADABRO Nc1ncccc1[C@H]1CCC[NH2+]1 72212403 169310222 /nfs/dbraw/zinc/31/02/22/169310222.db2.gz FLQVXSTZJMOILO-MRVPVSSYSA-N 1 0 163.224 1.088 40 0 ADABRO Nc1ncccc1[C@@H]1CCC[NH2+]1 72212402 169310256 /nfs/dbraw/zinc/31/02/56/169310256.db2.gz FLQVXSTZJMOILO-QMMMGPOBSA-N 1 0 163.224 1.088 40 0 ADABRO Nc1[nH+]ccn1CC1CCCC1 50271485 169310258 /nfs/dbraw/zinc/31/02/58/169310258.db2.gz NTAVCEVNTZEVFR-UHFFFAOYSA-N 1 0 165.240 1.656 40 0 ADABRO Nc1ncccc1[C@@H]1CCCC[NH2+]1 72212430 169310321 /nfs/dbraw/zinc/31/03/21/169310321.db2.gz XIRQKKYYWFVBOK-VIFPVBQESA-N 1 0 177.251 1.478 40 0 ADABRO Nc1ncccc1[C@H]1CCCC[NH2+]1 72212431 169310462 /nfs/dbraw/zinc/31/04/62/169310462.db2.gz XIRQKKYYWFVBOK-SECBINFHSA-N 1 0 177.251 1.478 40 0 ADABRO O=C(C1CC1)[C@@H]1CCCC[NH2+]1 17766602 169315771 /nfs/dbraw/zinc/31/57/71/169315771.db2.gz SVCQKRQLUGECHC-QMMMGPOBSA-N 1 0 153.225 1.108 40 0 ADABRO O=C(C1CC1)[C@H]1CCCC[NH2+]1 17766605 169315837 /nfs/dbraw/zinc/31/58/37/169315837.db2.gz SVCQKRQLUGECHC-MRVPVSSYSA-N 1 0 153.225 1.108 40 0 ADABRO O=C(CC1=[NH+]CCN1)c1ccccc1 2025078 169316801 /nfs/dbraw/zinc/31/68/01/169316801.db2.gz YACFUBILLPHORR-UHFFFAOYSA-N 1 0 188.230 1.261 40 0 ADABRO O=C(C1CCC1)C1CC[NH2+]CC1 167678467 169316963 /nfs/dbraw/zinc/31/69/63/169316963.db2.gz ZIKSIBDLEFBVEG-UHFFFAOYSA-N 1 0 167.252 1.355 40 0 ADABRO O=C(C1CCC1)[C@@H]1CCCC[NH2+]1 167706414 169317150 /nfs/dbraw/zinc/31/71/50/169317150.db2.gz XJOJTOSVVACHHE-VIFPVBQESA-N 1 0 167.252 1.498 40 0 ADABRO O=C(C1CCC1)[C@H]1CCC[NH2+]C1 167734079 169317356 /nfs/dbraw/zinc/31/73/56/169317356.db2.gz VAVVBTHSORKQLF-VIFPVBQESA-N 1 0 167.252 1.355 40 0 ADABRO O=C(C1CCC1)[C@@H]1CCC[NH2+]C1 167733962 169317371 /nfs/dbraw/zinc/31/73/71/169317371.db2.gz VAVVBTHSORKQLF-SECBINFHSA-N 1 0 167.252 1.355 40 0 ADABRO O=C(CC1CC1)[C@H]1CCCC[NH2+]1 167704431 169317402 /nfs/dbraw/zinc/31/74/02/169317402.db2.gz YOGBHJYXHAINJP-SECBINFHSA-N 1 0 167.252 1.498 40 0 ADABRO O=C(C1CCC1)[C@H]1CCCC[NH2+]1 167706524 169317541 /nfs/dbraw/zinc/31/75/41/169317541.db2.gz XJOJTOSVVACHHE-SECBINFHSA-N 1 0 167.252 1.498 40 0 ADABRO O=C(CC1CC1)[C@@H]1CCCC[NH2+]1 167704317 169317585 /nfs/dbraw/zinc/31/75/85/169317585.db2.gz YOGBHJYXHAINJP-VIFPVBQESA-N 1 0 167.252 1.498 40 0 ADABRO O=C(CCC1CC[NH2+]CC1)NC1CC1 50931235 169317956 /nfs/dbraw/zinc/31/79/56/169317956.db2.gz KCQFWBBUWHEANY-UHFFFAOYSA-N 1 0 196.294 1.045 40 0 ADABRO O=C(CC1CC[NH2+]CC1)NC1CCC1 52211055 169318216 /nfs/dbraw/zinc/31/82/16/169318216.db2.gz DIEMLZMRMDJNOL-UHFFFAOYSA-N 1 0 196.294 1.045 40 0 ADABRO O=C(CC[C@H]1CCC[NH2+]C1)NC1CC1 43587746 169318559 /nfs/dbraw/zinc/31/85/59/169318559.db2.gz AUEQDIDDYTYJQB-SECBINFHSA-N 1 0 196.294 1.045 40 0 ADABRO O=C(CC[C@@H]1CCC[NH2+]C1)NC1CC1 43587748 169318619 /nfs/dbraw/zinc/31/86/19/169318619.db2.gz AUEQDIDDYTYJQB-VIFPVBQESA-N 1 0 196.294 1.045 40 0 ADABRO O=C(C[NH2+]C1CC1)Nc1ccccc1 13479833 169320432 /nfs/dbraw/zinc/32/04/32/169320432.db2.gz SSECTCOVRCYIRN-UHFFFAOYSA-N 1 0 190.246 1.377 40 0 ADABRO O=C(C[NH2+]C1CC1)N1CCCCCC1 19817270 169320506 /nfs/dbraw/zinc/32/05/06/169320506.db2.gz HQBVHBCZQTWVAM-UHFFFAOYSA-N 1 0 196.294 1.141 40 0 ADABRO O=C(C[NH2+]C1CC1)c1cccs1 41613678 169320520 /nfs/dbraw/zinc/32/05/20/169320520.db2.gz WODXCUUKGAICOT-UHFFFAOYSA-N 1 0 181.260 1.683 40 0 ADABRO O=C(C[NH2+]C1CC1)NC1CCCCC1 19817272 169320976 /nfs/dbraw/zinc/32/09/76/169320976.db2.gz UYNPWHHVMHWDEG-UHFFFAOYSA-N 1 0 196.294 1.187 40 0 ADABRO O=C(C[C@@H]1CCCC[NH2+]1)C(F)(F)F 2045667 169321605 /nfs/dbraw/zinc/32/16/05/169321605.db2.gz KGFMLZOCDCUGJX-LURJTMIESA-N 1 0 195.184 1.650 40 0 ADABRO O=C(C[C@@H]1CCCC[NH2+]1)N1CCCC1 20597437 169322081 /nfs/dbraw/zinc/32/20/81/169322081.db2.gz GOGYNZMOTKUCDG-JTQLQIEISA-N 1 0 196.294 1.141 40 0 ADABRO O=C(C[C@H]1CCCC[NH2+]1)N1CCCC1 20597438 169322969 /nfs/dbraw/zinc/32/29/69/169322969.db2.gz GOGYNZMOTKUCDG-SNVBAGLBSA-N 1 0 196.294 1.141 40 0 ADABRO O=C(C[C@H]1CCCC[NH2+]1)C(F)(F)F 1675550 169323110 /nfs/dbraw/zinc/32/31/10/169323110.db2.gz KGFMLZOCDCUGJX-ZCFIWIBFSA-N 1 0 195.184 1.650 40 0 ADABRO [NH3+]C[C@H]1C[C@H]1c1ccccn1 54587053 169217076 /nfs/dbraw/zinc/21/70/76/169217076.db2.gz HQCHMXGGAOKXII-HTQZYQBOSA-N 1 0 148.209 1.144 40 0 ADABRO [NH3+]C[C@H]1COc2ccc(Cl)cc2C1 82384713 169217081 /nfs/dbraw/zinc/21/70/81/169217081.db2.gz KRGBYALRWWPLMH-ZETCQYMHSA-N 1 0 197.665 1.850 40 0 ADABRO [NH3+]C[C@H]1C[C@H]2C=C[C@@H]1C2 1690658 169217084 /nfs/dbraw/zinc/21/70/84/169217084.db2.gz XLBALIGLOMYEKN-XLPZGREQSA-N 1 0 123.199 1.157 40 0 ADABRO [NH3+]C[C@H]1C[C@H]1c1cccnc1 41167080 169217086 /nfs/dbraw/zinc/21/70/86/169217086.db2.gz KPOWGBCVHDCUKP-BDAKNGLRSA-N 1 0 148.209 1.144 40 0 ADABRO [NH3+]C[C@H]1C[C@@H]1CNc1ccccc1 96509410 169217108 /nfs/dbraw/zinc/21/71/08/169217108.db2.gz AEPPPJUEICGQER-NXEZZACHSA-N 1 0 176.263 1.693 40 0 ADABRO [NH3+]C[C@H]1CC[C@H]1C(F)F 82163072 169217115 /nfs/dbraw/zinc/21/71/15/169217115.db2.gz CEQDXDODAJPJOE-RFZPGFLSSA-N 1 0 135.157 1.236 40 0 ADABRO [NH3+]C[C@H]1C[C@H]1c1ccc(F)cc1 34893378 169217135 /nfs/dbraw/zinc/21/71/35/169217135.db2.gz SXEBSKUYTZWGJC-SCZZXKLOSA-N 1 0 165.211 1.888 40 0 ADABRO [NH3+]C[C@H]1C[C@@H]1c1ccco1 41166897 169217261 /nfs/dbraw/zinc/21/72/61/169217261.db2.gz BLCMHHXNGQBHQM-RQJHMYQMSA-N 1 0 137.182 1.342 40 0 ADABRO [NH3+]C[C@H]1C[C@H]1c1cccs1 41167191 169217314 /nfs/dbraw/zinc/21/73/14/169217314.db2.gz LQWLXGXOJYGXIV-RNFRBKRXSA-N 1 0 153.250 1.810 40 0 ADABRO [NH3+]C[C@H]1C[C@H]1c1ccncc1 54586842 169217342 /nfs/dbraw/zinc/21/73/42/169217342.db2.gz QOSIJFXSFVCGFZ-BDAKNGLRSA-N 1 0 148.209 1.144 40 0 ADABRO [NH3+]C[C@H]1C[C@@H]1c1ccsc1 54561708 169217367 /nfs/dbraw/zinc/21/73/67/169217367.db2.gz ZVUHVWYTQNSLTB-HTQZYQBOSA-N 1 0 153.250 1.810 40 0 ADABRO [NH3+]C[C@H]1C[C@H]1c1ccco1 41166895 169217441 /nfs/dbraw/zinc/21/74/41/169217441.db2.gz BLCMHHXNGQBHQM-RNFRBKRXSA-N 1 0 137.182 1.342 40 0 ADABRO [NH3+]C[C@H]1C[C@@H]1c1cccnc1 41167082 169217497 /nfs/dbraw/zinc/21/74/97/169217497.db2.gz KPOWGBCVHDCUKP-RKDXNWHRSA-N 1 0 148.209 1.144 40 0 ADABRO [NH3+]C[C@H]1C[C@H]1c1ccsc1 54561706 169217510 /nfs/dbraw/zinc/21/75/10/169217510.db2.gz ZVUHVWYTQNSLTB-SFYZADRCSA-N 1 0 153.250 1.810 40 0 ADABRO [NH3+]C[C@H]1C[C@@H]1c1ccccc1F 40845322 169217543 /nfs/dbraw/zinc/21/75/43/169217543.db2.gz XNFQXSSYOFKEOJ-APPZFPTMSA-N 1 0 165.211 1.888 40 0 ADABRO [NH3+]C[C@H]1C[C@@H]1c1cccs1 41167193 169217620 /nfs/dbraw/zinc/21/76/20/169217620.db2.gz LQWLXGXOJYGXIV-RQJHMYQMSA-N 1 0 153.250 1.810 40 0 ADABRO [NH3+]C[C@H]1C[C@H]1c1ccccc1F 41167907 169217708 /nfs/dbraw/zinc/21/77/08/169217708.db2.gz XNFQXSSYOFKEOJ-VXNVDRBHSA-N 1 0 165.211 1.888 40 0 ADABRO [NH3+]C[C@H]1C[C@@H]1c1ccncc1 54586844 169217748 /nfs/dbraw/zinc/21/77/48/169217748.db2.gz QOSIJFXSFVCGFZ-RKDXNWHRSA-N 1 0 148.209 1.144 40 0 ADABRO [NH3+]C[C@H]1CC[C@]2(CCCO2)C1 217902799 169217773 /nfs/dbraw/zinc/21/77/73/169217773.db2.gz YLNCNCKBFMBMBH-DTWKUNHWSA-N 1 0 155.241 1.294 40 0 ADABRO [NH3+]C[C@H]1C[C@H]1CNc1ccccc1 96509409 169217785 /nfs/dbraw/zinc/21/77/85/169217785.db2.gz AEPPPJUEICGQER-ZJUUUORDSA-N 1 0 176.263 1.693 40 0 ADABRO [NH3+]C[C@H]1C[C@@H]1c1ccccn1 54587055 169217819 /nfs/dbraw/zinc/21/78/19/169217819.db2.gz HQCHMXGGAOKXII-SFYZADRCSA-N 1 0 148.209 1.144 40 0 ADABRO [NH3+]C[C@H]1Cc2cccc(F)c2O1 20445484 169217933 /nfs/dbraw/zinc/21/79/33/169217933.db2.gz WAKXWLWZPXAVJL-SSDOTTSWSA-N 1 0 167.183 1.088 40 0 ADABRO [NH3+]C[C@H]1Cc2ccccc2S1 20380821 169217978 /nfs/dbraw/zinc/21/79/78/169217978.db2.gz MJDWFJBJTGINER-MRVPVSSYSA-N 1 0 165.261 1.662 40 0 ADABRO [NH3+]C[C@H]1Cc2cc(F)ccc2N1 96509615 169217988 /nfs/dbraw/zinc/21/79/88/169217988.db2.gz FOJCMYMEMXQYNJ-MRVPVSSYSA-N 1 0 166.199 1.121 40 0 ADABRO [NH3+]C[C@H]1Cc2cccc(Cl)c2O1 5843793 169218001 /nfs/dbraw/zinc/21/80/01/169218001.db2.gz GBVLLDJEHNRSOS-SSDOTTSWSA-N 1 0 183.638 1.602 40 0 ADABRO [NH3+]C[C@H]1Cc2ccccc2CO1 90394393 169218114 /nfs/dbraw/zinc/21/81/14/169218114.db2.gz MMZKPTNDPNDNKS-SNVBAGLBSA-N 1 0 163.220 1.087 40 0 ADABRO [NH3+]C[C@H]1Cc2c(F)cccc2S1 20380799 169218117 /nfs/dbraw/zinc/21/81/17/169218117.db2.gz HPDNTTKECZIDPN-ZCFIWIBFSA-N 1 0 183.251 1.801 40 0 ADABRO [NH3+]C[C@H]1Cc2cc3ccccc3nc2C1 217913369 169218122 /nfs/dbraw/zinc/21/81/22/169218122.db2.gz VQFUGDDNWGIIQI-VIFPVBQESA-N 1 0 198.269 1.908 40 0 ADABRO O=C([C@H]1CCC[NH2+]C1)C(F)(F)F 71790084 169361916 /nfs/dbraw/zinc/36/19/16/169361916.db2.gz VZTJCRHBITYVKB-YFKPBYRVSA-N 1 0 181.157 1.117 40 0 ADABRO O=C([C@@H]1CCC[NH2+]C1)C(F)(F)F 71790085 169362292 /nfs/dbraw/zinc/36/22/92/169362292.db2.gz VZTJCRHBITYVKB-RXMQYKEDSA-N 1 0 181.157 1.117 40 0 ADABRO O=C(c1ccc(Cl)cc1)C1C[NH2+]C1 128804602 169362904 /nfs/dbraw/zinc/36/29/04/169362904.db2.gz KNRPQUFBWZNCHR-UHFFFAOYSA-N 1 0 195.649 1.742 40 0 ADABRO O=C(c1nccs1)[C@H]1CCC[NH2+]1 13566076 169364717 /nfs/dbraw/zinc/36/47/17/169364717.db2.gz BAZSKETVDKRKKC-ZCFIWIBFSA-N 1 0 182.248 1.078 40 0 ADABRO O=C(c1nccs1)[C@@H]1CCC[NH2+]1 13566075 169365589 /nfs/dbraw/zinc/36/55/89/169365589.db2.gz BAZSKETVDKRKKC-LURJTMIESA-N 1 0 182.248 1.078 40 0 ADABRO O=C1CCCC[C@H]([C@@H]2CCCC[NH2+]2)N1 85385303 169370247 /nfs/dbraw/zinc/37/02/47/169370247.db2.gz XOJKDCUFORKEQE-VHSXEESVSA-N 1 0 196.294 1.187 40 0 ADABRO O=C1CCCC[C@@H]([C@H]2CCCC[NH2+]2)N1 85385310 169370348 /nfs/dbraw/zinc/37/03/48/169370348.db2.gz XOJKDCUFORKEQE-ZJUUUORDSA-N 1 0 196.294 1.187 40 0 ADABRO O=C1CCCC[C@@H]([C@@H]2CCCC[NH2+]2)N1 85385299 169370638 /nfs/dbraw/zinc/37/06/38/169370638.db2.gz XOJKDCUFORKEQE-UWVGGRQHSA-N 1 0 196.294 1.187 40 0 ADABRO O=C1CCCC[C@H]([C@H]2CCCC[NH2+]2)N1 85385319 169370859 /nfs/dbraw/zinc/37/08/59/169370859.db2.gz XOJKDCUFORKEQE-NXEZZACHSA-N 1 0 196.294 1.187 40 0 ADABRO O=C1CCCCN1C[NH+]1CCCCC1 165580 169371036 /nfs/dbraw/zinc/37/10/36/169371036.db2.gz XXNPGDNFOAYHCH-UHFFFAOYSA-N 1 0 196.294 1.442 40 0 ADABRO O=C1CCCC[C@@H]1[NH+]1CCCC1 37332148 169371040 /nfs/dbraw/zinc/37/10/40/169371040.db2.gz LWXDJEHVWVQRLV-VIFPVBQESA-N 1 0 167.252 1.594 40 0 ADABRO O=C1CCCC[C@@H]2[NH2+]CC[C@@H]12 95951332 169371133 /nfs/dbraw/zinc/37/11/33/169371133.db2.gz ZQYCYNIXSOSURO-SFYZADRCSA-N 1 0 153.225 1.108 40 0 ADABRO O=C1CCC[C@@H]1C[NH+]1CCCC1 3593039 169371252 /nfs/dbraw/zinc/37/12/52/169371252.db2.gz AOJLNMZKAORILV-SECBINFHSA-N 1 0 167.252 1.451 40 0 ADABRO O=C1CCC[C@@H]1C[NH+]1CCCCC1 3078668 169371397 /nfs/dbraw/zinc/37/13/97/169371397.db2.gz FCHLGAOSESFABA-SNVBAGLBSA-N 1 0 181.279 1.842 40 0 ADABRO O=C1CCC[N@@H+]2CCCC[C@H]12 39201618 169371957 /nfs/dbraw/zinc/37/19/57/169371957.db2.gz PZYWKHHNKKNNFN-MRVPVSSYSA-N 1 0 153.225 1.204 40 0 in-vitro ADABRO O=C1CCC[N@@H+]2CCCC[C@@H]12 39201616 169372083 /nfs/dbraw/zinc/37/20/83/169372083.db2.gz PZYWKHHNKKNNFN-QMMMGPOBSA-N 1 0 153.225 1.204 40 0 in-vitro ADABRO O=C1CCCC[C@H]1[NH+]1CCCC1 37332145 169372097 /nfs/dbraw/zinc/37/20/97/169372097.db2.gz LWXDJEHVWVQRLV-SECBINFHSA-N 1 0 167.252 1.594 40 0 ADABRO O=C1CCC[C@@H]1[C@H]1CCCCC[NH2+]1 86499831 169372410 /nfs/dbraw/zinc/37/24/10/169372410.db2.gz OEXWBCJKQLSGTK-NXEZZACHSA-N 1 0 181.279 1.888 40 0 ADABRO O=C1CCC[C@@H]1[C@@H]1CCCCC[NH2+]1 86499832 169372541 /nfs/dbraw/zinc/37/25/41/169372541.db2.gz OEXWBCJKQLSGTK-ZJUUUORDSA-N 1 0 181.279 1.888 40 0 ADABRO O=C1CCC[C@H]1[C@@H]1CCCCC[NH2+]1 86499830 169372707 /nfs/dbraw/zinc/37/27/07/169372707.db2.gz OEXWBCJKQLSGTK-UWVGGRQHSA-N 1 0 181.279 1.888 40 0 ADABRO O=C1CCC[C@H]1[C@H]1CCCCC[NH2+]1 86499829 169372855 /nfs/dbraw/zinc/37/28/55/169372855.db2.gz OEXWBCJKQLSGTK-VHSXEESVSA-N 1 0 181.279 1.888 40 0 ADABRO O=C1CCC[C@H]1C[NH+]1CCCC1 1855950 169373085 /nfs/dbraw/zinc/37/30/85/169373085.db2.gz AOJLNMZKAORILV-VIFPVBQESA-N 1 0 167.252 1.451 40 0 ADABRO O=C1CCC[C@H]1C[NH+]1CCCCC1 1855953 169373090 /nfs/dbraw/zinc/37/30/90/169373090.db2.gz FCHLGAOSESFABA-JTQLQIEISA-N 1 0 181.279 1.842 40 0 ADABRO O=C1CC[NH2+]C2(CCCC2)C1 39111605 169373784 /nfs/dbraw/zinc/37/37/84/169373784.db2.gz SVLAENMLBDXUTP-UHFFFAOYSA-N 1 0 153.225 1.252 40 0 ADABRO O=C1CC[NH2+]CCN1c1ccccc1 71500767 169373965 /nfs/dbraw/zinc/37/39/65/169373965.db2.gz OMFPSSRKQVBRJC-UHFFFAOYSA-N 1 0 190.246 1.013 40 0 ADABRO O=C1CC[NH+](C2CCC2)CC1 22002052 169374006 /nfs/dbraw/zinc/37/40/06/169374006.db2.gz VSVXODXTJNWKSM-UHFFFAOYSA-N 1 0 153.225 1.204 40 0 ADABRO O=C1CC[NH2+]C2(CCCCC2)C1 82402367 169374174 /nfs/dbraw/zinc/37/41/74/169374174.db2.gz DJZSONKSGWHEKQ-UHFFFAOYSA-N 1 0 167.252 1.642 40 0 in-vitro ADABRO O=C1CC[C@H]2N1CC[C@@H]1CCCC[N@H+]12 1753298 169376263 /nfs/dbraw/zinc/37/62/63/169376263.db2.gz YKPCCDZQHGEION-VHSXEESVSA-N 1 0 194.278 1.193 40 0 ADABRO O=C1CC[C@H]2N1CC[C@H]1CCCC[N@@H+]21 31949265 169376463 /nfs/dbraw/zinc/37/64/63/169376463.db2.gz YKPCCDZQHGEION-NXEZZACHSA-N 1 0 194.278 1.193 40 0 ADABRO O=C1C[C@@]2(CC[NH2+]C2)c2ccccc21 66346305 169382401 /nfs/dbraw/zinc/38/24/01/169382401.db2.gz FAYNEFVOIGLETE-GFCCVEGCSA-N 1 0 187.242 1.504 40 0 ADABRO O=C1C[C@]2(CC[NH2+]C2)c2ccccc21 66346312 169383374 /nfs/dbraw/zinc/38/33/74/169383374.db2.gz FAYNEFVOIGLETE-LBPRGKRZSA-N 1 0 187.242 1.504 40 0 ADABRO O=C1NCCC[C@@H]1[NH2+]C1CCCCC1 50393714 169384741 /nfs/dbraw/zinc/38/47/41/169384741.db2.gz HTLFEHBVTWZLAF-JTQLQIEISA-N 1 0 196.294 1.187 40 0 ADABRO O=C1NCCC[C@H]1[NH2+]C1CCCCC1 50393712 169386542 /nfs/dbraw/zinc/38/65/42/169386542.db2.gz HTLFEHBVTWZLAF-SNVBAGLBSA-N 1 0 196.294 1.187 40 0 ADABRO O=C1[C@@H]2CC[C@H]([NH+]3CCCC3)[C@H]1CC2 105032567 169392763 /nfs/dbraw/zinc/39/27/63/169392763.db2.gz AQIRYCHYVBAVOC-AXFHLTTASA-N 1 0 193.290 1.840 40 0 ADABRO O=C1[C@H]2CC[C@@H]1CC[C@H]2[NH+]1CCCC1 1138658 169393376 /nfs/dbraw/zinc/39/33/76/169393376.db2.gz AQIRYCHYVBAVOC-OUAUKWLOSA-N 1 0 193.290 1.840 40 0 ADABRO O=C1[C@H]2CC[C@@H]1CC[C@@H]2[NH+]1CCCC1 4124588 169393759 /nfs/dbraw/zinc/39/37/59/169393759.db2.gz AQIRYCHYVBAVOC-VWYCJHECSA-N 1 0 193.290 1.840 40 0 ADABRO O=C1c2ccccc2[C@@H]2C[NH2+]C[C@H]12 91305611 169394144 /nfs/dbraw/zinc/39/41/44/169394144.db2.gz HBFMGDZXFWPZFB-UWVGGRQHSA-N 1 0 173.215 1.186 40 0 in-vitro ADABRO OCC[NH2+]Cc1cc(Cl)co1 85393713 169428463 /nfs/dbraw/zinc/42/84/63/169428463.db2.gz ARPOQABOULPNQF-UHFFFAOYSA-N 1 0 175.615 1.015 40 0 ADABRO OCC[C@H]1CC[C@H](C(F)(F)F)C[NH2+]1 96509863 169429619 /nfs/dbraw/zinc/42/96/19/169429619.db2.gz ZSHANFHKOLYSFI-NKWVEPMBSA-N 1 0 197.200 1.299 40 0 ADABRO OC[C@@H]1C[NH2+][C@H](c2ccccc2)C1 95642608 169432747 /nfs/dbraw/zinc/43/27/47/169432747.db2.gz QHPYKIZECCDSBN-ONGXEEELSA-N 1 0 177.247 1.330 40 0 ADABRO OC[C@@H]1C[NH2+]C[C@@H]1c1cccc(F)c1 199510835 169432926 /nfs/dbraw/zinc/43/29/26/169432926.db2.gz HOJIBLLFDVLDFW-GXSJLCMTSA-N 1 0 195.237 1.121 40 0 ADABRO OC[C@@H]1C[C@H]1C[NH2+]Cc1ccccc1 96509405 169433905 /nfs/dbraw/zinc/43/39/05/169433905.db2.gz JOULUYVTYDSGRA-RYUDHWBXSA-N 1 0 191.274 1.405 40 0 ADABRO OC[C@@]12CC=CC[NH2+][C@@H]1CCC2 19015106 169434668 /nfs/dbraw/zinc/43/46/68/169434668.db2.gz QOGZAQLZOSBIHL-ZJUUUORDSA-N 1 0 167.252 1.067 40 0 ADABRO OC[C@H]1C[NH2+]C[C@@H]1c1cccc(F)c1 105639234 169435267 /nfs/dbraw/zinc/43/52/67/169435267.db2.gz HOJIBLLFDVLDFW-MWLCHTKSSA-N 1 0 195.237 1.121 40 0 ADABRO OC[C@H]1CC[C@H]2CCCC[C@H]2[NH2+]1 5463199 169435737 /nfs/dbraw/zinc/43/57/37/169435737.db2.gz VAGBVIMHMHHTSC-OPRDCNLKSA-N 1 0 169.268 1.290 40 0 ADABRO O[C@@H](c1cccs1)[C@H]1CCC[NH2+]1 32007725 169443078 /nfs/dbraw/zinc/44/30/78/169443078.db2.gz AFIVQKHZEYJODC-VXNVDRBHSA-N 1 0 183.276 1.534 40 0 ADABRO O[C@@H]1CCCC[C@@H]1[NH2+]C1CCC1 52002801 169443603 /nfs/dbraw/zinc/44/36/03/169443603.db2.gz ZOFCZEIEVPJQJJ-VHSXEESVSA-N 1 0 169.268 1.432 40 0 ADABRO O[C@@H]1CC[N@@H+](C2CCCCC2)C1 39631964 169444830 /nfs/dbraw/zinc/44/48/30/169444830.db2.gz BMNGGBHHOBJIAP-SNVBAGLBSA-N 1 0 169.268 1.386 40 0 ADABRO O[C@@H]1CC[NH2+][C@H](Cc2ccccc2)C1 60115502 169446032 /nfs/dbraw/zinc/44/60/32/169446032.db2.gz MJILZFFEVVWANF-VXGBXAGGSA-N 1 0 191.274 1.342 40 0 ADABRO O[C@@H]1[C@@H]2CC[C@H]([NH+]3CCCC3)[C@H]1CC2 4041134 169448054 /nfs/dbraw/zinc/44/80/54/169448054.db2.gz LKOQOTHHSPGEKE-WHOHXGKFSA-N 1 0 195.306 1.632 40 0 ADABRO O[C@@]1(c2ccccc2Cl)CC[NH2+]C1 33856591 169448837 /nfs/dbraw/zinc/44/88/37/169448837.db2.gz QFNYTRAXMSODBM-JTQLQIEISA-N 1 0 197.665 1.521 40 0 ADABRO O[C@H](CC1CC1)[C@@H]1CCCC[NH2+]1 236556507 169448932 /nfs/dbraw/zinc/44/89/32/169448932.db2.gz BMIHVXDFGACGGO-VHSXEESVSA-N 1 0 169.268 1.290 40 0 ADABRO O[C@H]1CCC[NH2+][C@H]1c1ccccc1 34599354 169450617 /nfs/dbraw/zinc/45/06/17/169450617.db2.gz HWEXUBUZTNSMDE-QWRGUYRKSA-N 1 0 177.247 1.472 40 0 ADABRO O[C@H]1CCCC[C@@H]1[NH2+]C1CCOCC1 37691552 169451121 /nfs/dbraw/zinc/45/11/21/169451121.db2.gz JMUXJQBPBIJYSH-QWRGUYRKSA-N 1 0 199.294 1.059 40 0 ADABRO O[C@H]1CC[NH2+]C2(CCCCC2)C1 82401281 169452320 /nfs/dbraw/zinc/45/23/20/169452320.db2.gz KPIRHAXWIZECRR-VIFPVBQESA-N 1 0 169.268 1.434 40 0 ADABRO O[C@H]1CC[NH2+]C[C@H]1Cc1ccccc1 71505821 169452784 /nfs/dbraw/zinc/45/27/84/169452784.db2.gz ILSOOWIKYSRUGR-NEPJUHHUSA-N 1 0 191.274 1.200 40 0 ADABRO O[C@H]1C[NH2+]CC[C@@H]1c1ccccc1 34485054 169453234 /nfs/dbraw/zinc/45/32/34/169453234.db2.gz KPIUNMRQJGMTGZ-MNOVXSKESA-N 1 0 177.247 1.124 40 0 in-vitro ADABRO O[C@]1(c2ccccc2Cl)CC[NH2+]C1 33856592 169455719 /nfs/dbraw/zinc/45/57/19/169455719.db2.gz QFNYTRAXMSODBM-SNVBAGLBSA-N 1 0 197.665 1.521 40 0 ADABRO O=c1ccc([C@H]2CCC[NH2+]2)c[nH]1 72212241 169457472 /nfs/dbraw/zinc/45/74/72/169457472.db2.gz CELSHJKHNJIAAJ-MRVPVSSYSA-N 1 0 164.208 1.212 40 0 ADABRO C#[N+]c1ccc(NC=O)cc1 104403736 169467249 /nfs/dbraw/zinc/46/72/49/169467249.db2.gz WJLZIFVYLHABCE-UHFFFAOYSA-N 1 0 146.149 1.806 40 0 ADABRO c1cc(CO[C@H]2CCC[NH2+]C2)ccn1 43220438 169470706 /nfs/dbraw/zinc/47/07/06/169470706.db2.gz SSOAYSHCNQMDNR-NSHDSACASA-N 1 0 192.262 1.350 40 0 ADABRO c1cc2c(cc1C1C[NH2+]C1)OCO2 71497131 169471680 /nfs/dbraw/zinc/47/16/80/169471680.db2.gz VVTQVYAKDYTTQG-UHFFFAOYSA-N 1 0 177.203 1.102 40 0 ADABRO c1ccc(-[n+]2ccccc2)cc1 1510471 169473849 /nfs/dbraw/zinc/47/38/49/169473849.db2.gz FHIWTZOWCILSIC-UHFFFAOYSA-N 1 0 156.208 1.963 40 0 ADABRO c1ccc(N2C[C@H]3C[NH2+]C[C@@H]3C2)cc1 39348972 169475682 /nfs/dbraw/zinc/47/56/82/169475682.db2.gz ZPKIUZZZFIZELT-GHMZBOCLSA-N 1 0 188.274 1.342 40 0 ADABRO c1ccc(C[C@@H]2CCC[NH2+]C2)nc1 19686795 169475976 /nfs/dbraw/zinc/47/59/76/169475976.db2.gz BHLRTVMNBWNWSR-JTQLQIEISA-N 1 0 176.263 1.624 40 0 ADABRO c1ccc(C[C@H]2CCC[NH2+]C2)nc1 19686793 169476173 /nfs/dbraw/zinc/47/61/73/169476173.db2.gz BHLRTVMNBWNWSR-SNVBAGLBSA-N 1 0 176.263 1.624 40 0 ADABRO c1ccc(OC2CC3(C[NH2+]C3)C2)nc1 96509165 169477050 /nfs/dbraw/zinc/47/70/50/169477050.db2.gz CUIWBRNEURDCGL-UHFFFAOYSA-N 1 0 190.246 1.212 40 0 ADABRO c1ccc(NC[C@H]2COCC[NH2+]2)cc1 83874434 169477117 /nfs/dbraw/zinc/47/71/17/169477117.db2.gz VCKZPQRUHBFQDJ-NSHDSACASA-N 1 0 192.262 1.087 40 0 ADABRO c1ccc2c(c1)CN([C@H]1CC[NH2+]C1)C2 19927106 169479438 /nfs/dbraw/zinc/47/94/38/169479438.db2.gz ILSPSRZZCYJKIL-LBPRGKRZSA-N 1 0 188.274 1.364 40 0 ADABRO c1cnc(CC2CC[NH2+]CC2)nc1 19686818 169483083 /nfs/dbraw/zinc/48/30/83/169483083.db2.gz HMJKACKDXHDGSM-UHFFFAOYSA-N 1 0 177.251 1.019 40 0 ADABRO c1csc(OC[C@H]2CCC[NH2+]2)n1 51866299 169486003 /nfs/dbraw/zinc/48/60/03/169486003.db2.gz NHGXHNBFXIDVSK-SSDOTTSWSA-N 1 0 184.264 1.274 40 0 ADABRO c1csc(C[C@@H]2CC[NH2+]C2)c1 40442967 169486010 /nfs/dbraw/zinc/48/60/10/169486010.db2.gz DZBDYMFOWFPTNP-QMMMGPOBSA-N 1 0 167.277 1.900 40 0 ADABRO c1csc(C[C@H]2CC[NH2+]C2)n1 72344190 169486124 /nfs/dbraw/zinc/48/61/24/169486124.db2.gz QPBSYJHLSRVXPD-SSDOTTSWSA-N 1 0 168.265 1.295 40 0 ADABRO c1csc([C@H]2CC[NH2+]C2)c1 19785196 169486127 /nfs/dbraw/zinc/48/61/27/169486127.db2.gz HSZCTWGOSSILDX-ZETCQYMHSA-N 1 0 153.250 1.825 40 0 ADABRO c1n[nH]cc1C[NH2+]CCC1CC1 96528525 169486771 /nfs/dbraw/zinc/48/67/71/169486771.db2.gz VJZXPJDJJYVVSW-UHFFFAOYSA-N 1 0 165.240 1.299 40 0 ADABRO c1csc(OC2CC[NH2+]CC2)n1 40434268 169486944 /nfs/dbraw/zinc/48/69/44/169486944.db2.gz BDBBNNZJWXAIJU-UHFFFAOYSA-N 1 0 184.264 1.274 40 0 ADABRO c1csc([C@H]2CC[NH2+]C2)n1 82406941 169486980 /nfs/dbraw/zinc/48/69/80/169486980.db2.gz AKESXMXWTJZWLF-LURJTMIESA-N 1 0 154.238 1.220 40 0 ADABRO c1csc([C@@H]2CC[NH2+]C2)n1 82406940 169487033 /nfs/dbraw/zinc/48/70/33/169487033.db2.gz AKESXMXWTJZWLF-ZCFIWIBFSA-N 1 0 154.238 1.220 40 0 ADABRO Nc1ccccc1C1([NH3+])CC1 142952915 344015937 /nfs/dbraw/zinc/01/59/37/344015937.db2.gz JYPHCLNBVNXPFR-UHFFFAOYSA-N 1 0 148.209 1.217 40 0 ADABRO CC[n+]1ccnc(Cl)c1 330929 170993458 /nfs/dbraw/zinc/99/34/58/170993458.db2.gz VMUAZYALBBRSEQ-UHFFFAOYSA-N 1 0 143.597 1.042 40 0 ADABRO c1ccc(C2=[NH+]CCCN2)cc1 1718388 171001153 /nfs/dbraw/zinc/00/11/53/171001153.db2.gz MNLNQEMXGZMOEI-UHFFFAOYSA-N 1 0 160.220 1.427 40 0 ADABRO [NH3+]C12CCCCC1(O)CCCC2 1710285 171001258 /nfs/dbraw/zinc/00/12/58/171001258.db2.gz CJAOUMPIUJLRCY-UHFFFAOYSA-N 1 0 169.268 1.563 40 0 ADABRO CC[n+]1cccn1-c1ccccc1 1703401 171001492 /nfs/dbraw/zinc/00/14/92/171001492.db2.gz ISJRLLOLTBEBHA-UHFFFAOYSA-N 1 0 173.239 1.785 40 0 ADABRO C[NH+](C)CCOc1ccccn1 1707976 171001659 /nfs/dbraw/zinc/00/16/59/171001659.db2.gz YULRZMYHLLQZEI-UHFFFAOYSA-N 1 0 166.224 1.022 40 0 ADABRO C[N@@H+]1CCCCCC[C@@H]1CO 1734094 171002024 /nfs/dbraw/zinc/00/20/24/171002024.db2.gz XYEZEZOZMJSOEA-SECBINFHSA-N 1 0 157.257 1.243 40 0 ADABRO CN(C)C(=C1C=CC=C1)[NH+](C)C 1723296 171002369 /nfs/dbraw/zinc/00/23/69/171002369.db2.gz RYWQKMKTWPCXJL-UHFFFAOYSA-N 1 0 164.252 1.447 40 0 ADABRO CCSC(=O)NCCC[NH+](C)C 2016583 171003641 /nfs/dbraw/zinc/00/36/41/171003641.db2.gz YRRBXJLFCBCKNW-UHFFFAOYSA-N 1 0 190.312 1.401 40 0 in-vitro ADABRO COc1ccc2[nH]c(C)cc2c1C[NH3+] 1859279 171003736 /nfs/dbraw/zinc/00/37/36/171003736.db2.gz AZPRLTOKDKTBOM-UHFFFAOYSA-N 1 0 190.246 1.944 40 0 ADABRO CN(C)C(=[NH2+])Cc1ccccc1 2037242 171004316 /nfs/dbraw/zinc/00/43/16/171004316.db2.gz VEHZLOXNVVKFAG-UHFFFAOYSA-N 1 0 162.236 1.768 40 0 ADABRO OC[C@@H]1CSC2(CCCCC2)[NH2+]1 2030118 171004360 /nfs/dbraw/zinc/00/43/60/171004360.db2.gz WLUCLPDJAHMNGK-MRVPVSSYSA-N 1 0 187.308 1.344 40 0 ADABRO Cc1ccccc1[C@H]([NH3+])CCO 2535307 171007043 /nfs/dbraw/zinc/00/70/43/171007043.db2.gz SSTJWHUMHSFYDT-SNVBAGLBSA-N 1 0 165.236 1.377 40 0 in-vitro ADABRO CC[NH+](CC)CCC(=O)C(F)(F)F 2573959 171008361 /nfs/dbraw/zinc/00/83/61/171008361.db2.gz SQROAMVMBJZAKH-UHFFFAOYSA-N 1 0 197.200 1.850 40 0 ADABRO O=C1C[N+](=O)c2ccccc21 3650937 171009755 /nfs/dbraw/zinc/00/97/55/171009755.db2.gz PVRXVYYSSLVFEJ-UHFFFAOYSA-N 1 0 147.133 1.096 40 0 ADABRO C[n+]1ccc2cc3c(cc2c1)OCO3 3849371 171010391 /nfs/dbraw/zinc/01/03/91/171010391.db2.gz ZXYANCMKJJXEBH-UHFFFAOYSA-N 1 0 188.206 1.393 40 0 biogenic,in-vitro ADABRO C[N@@H+]1CCCC[C@H]1C(C)(C)O 4416417 171013121 /nfs/dbraw/zinc/01/31/21/171013121.db2.gz PRQUQLLKNBALCZ-QMMMGPOBSA-N 1 0 157.257 1.242 40 0 ADABRO C[N@@H+]1CCCCCC[C@H]1CO 4683131 171013768 /nfs/dbraw/zinc/01/37/68/171013768.db2.gz XYEZEZOZMJSOEA-VIFPVBQESA-N 1 0 157.257 1.243 40 0 ADABRO COC(=O)[C@@H]1CC[C@@H]2CCC[C@H]1[N@@H+]2C 5015080 171014655 /nfs/dbraw/zinc/01/46/55/171014655.db2.gz UEARHHOKUPJKFH-IVZWLZJFSA-N 1 0 197.278 1.422 40 0 ADABRO BrC12CC[NH+](CC1)CC2 5134162 171015284 /nfs/dbraw/zinc/01/52/84/171015284.db2.gz ZUEBXWFONILVTP-UHFFFAOYSA-N 1 0 190.084 1.620 40 0 ADABRO ClC12CC[NH+](CC1)CC2 5134164 171015473 /nfs/dbraw/zinc/01/54/73/171015473.db2.gz CHAXYLNTCZVHBJ-UHFFFAOYSA-N 1 0 145.633 1.464 40 0 ADABRO C[C@H]1CC[C@@H](C)C[N@H+]1C 5521563 171017111 /nfs/dbraw/zinc/01/71/11/171017111.db2.gz IQDIAWZRBAAHNR-SFYZADRCSA-N 1 0 127.231 1.737 40 0 ADABRO COc1ccccc1C1=[NH+]CCN1 5515049 171017196 /nfs/dbraw/zinc/01/71/96/171017196.db2.gz TXONMTHZPYUUSK-UHFFFAOYSA-N 1 0 176.219 1.045 40 0 ADABRO C[C@H]1CC[C@@H](C)[N@H+](C)C1 5521568 171017499 /nfs/dbraw/zinc/01/74/99/171017499.db2.gz IQDIAWZRBAAHNR-JGVFFNPUSA-N 1 0 127.231 1.737 40 0 ADABRO C[NH+]1CCC(O)(c2cccs2)CC1 5510077 171017603 /nfs/dbraw/zinc/01/76/03/171017603.db2.gz PJGGTDCBUKZKQZ-UHFFFAOYSA-N 1 0 197.303 1.661 40 0 ADABRO CC[NH+](CC)[C@@H](C)CC(=O)OC 5848693 171019225 /nfs/dbraw/zinc/01/92/25/171019225.db2.gz WUQJBIQCZYGKAJ-QMMMGPOBSA-N 1 0 173.256 1.280 40 0 ADABRO C[N@@H+]1CCC=C1c1cccnc1 6228343 171019840 /nfs/dbraw/zinc/01/98/40/171019840.db2.gz TVKHGXPZBZKXFM-UHFFFAOYSA-N 1 0 160.220 1.758 40 0 in-vitro ADABRO Cc1ccccc1N1C[C@H]2C[C@@H]1C[NH2+]2 6756050 171021057 /nfs/dbraw/zinc/02/10/57/171021057.db2.gz JHXQWMSANKXJCW-GHMZBOCLSA-N 1 0 188.274 1.546 40 0 ADABRO [NH3+]C/C=C/c1ccco1 8379363 171021456 /nfs/dbraw/zinc/02/14/56/171021456.db2.gz FDGZUEQNFJPGFA-HNQUOIGGSA-N 1 0 123.155 1.252 40 0 ADABRO [NH3+]C/C=C/c1ccccn1 8627229 171022386 /nfs/dbraw/zinc/02/23/86/171022386.db2.gz IXKUENAQVCAZAS-HWKANZROSA-N 1 0 134.182 1.054 40 0 ADABRO COc1ccccc1CC[C@@H](C)[NH3+] 9280633 171023025 /nfs/dbraw/zinc/02/30/25/171023025.db2.gz INPFJUMFHBXSOT-SECBINFHSA-N 1 0 179.263 1.975 40 0 ADABRO COc1ccccc1CC[C@H](C)[NH3+] 9280632 171023253 /nfs/dbraw/zinc/02/32/53/171023253.db2.gz INPFJUMFHBXSOT-VIFPVBQESA-N 1 0 179.263 1.975 40 0 ADABRO c1c2c(cc3c1OCCO3)C[NH2+]CC2 11597015 171023884 /nfs/dbraw/zinc/02/38/84/171023884.db2.gz ZWSHCFDCQSLDIE-UHFFFAOYSA-N 1 0 191.230 1.104 40 0 in-vitro ADABRO COc1ccccc1C[C@H](C)C[NH3+] 11974978 171024987 /nfs/dbraw/zinc/02/49/87/171024987.db2.gz CIHYBJKZTONQFJ-VIFPVBQESA-N 1 0 179.263 1.833 40 0 ADABRO COc1ccccc1C[C@@H](C)C[NH3+] 11974975 171025034 /nfs/dbraw/zinc/02/50/34/171025034.db2.gz CIHYBJKZTONQFJ-SECBINFHSA-N 1 0 179.263 1.833 40 0 ADABRO c1cnc2c(c1)NC[C@@H]1CCCN21 13266753 171026172 /nfs/dbraw/zinc/02/61/72/171026172.db2.gz LYCIKPFEMILQSX-QMMMGPOBSA-N 1 0 175.235 1.476 40 0 ADABRO c1cnc2c(c1)NC[C@H]1CCCN21 13266751 171026397 /nfs/dbraw/zinc/02/63/97/171026397.db2.gz LYCIKPFEMILQSX-MRVPVSSYSA-N 1 0 175.235 1.476 40 0 ADABRO C[NH+]1CCC(c2ccncc2)CC1 13470094 171027363 /nfs/dbraw/zinc/02/73/63/171027363.db2.gz LNKILZWIZIQOAH-UHFFFAOYSA-N 1 0 176.263 1.891 40 0 ADABRO C[NH+]1CCC(c2ccccn2)CC1 13470092 171027389 /nfs/dbraw/zinc/02/73/89/171027389.db2.gz VIPMWEOMYMZBAQ-UHFFFAOYSA-N 1 0 176.263 1.891 40 0 ADABRO c1cncc(OC[C@@H]2CCC[NH2+]2)c1 13704064 171028388 /nfs/dbraw/zinc/02/83/88/171028388.db2.gz MKTQWLYJCQUWGP-VIFPVBQESA-N 1 0 178.235 1.212 40 0 ADABRO CCCCCC[NH2+]C[C@H](C)O 16638140 171030201 /nfs/dbraw/zinc/03/02/01/171030201.db2.gz OXUBFNFJCLTHCF-VIFPVBQESA-N 1 0 159.273 1.537 40 0 ADABRO Oc1cccc(C2=[NH+]CCCN2)c1 16123890 171030396 /nfs/dbraw/zinc/03/03/96/171030396.db2.gz XVTZMKHBKGYOKU-UHFFFAOYSA-N 1 0 176.219 1.132 40 0 ADABRO C=Cn1c[n+](CCCC)cn1 16639478 171030471 /nfs/dbraw/zinc/03/04/71/171030471.db2.gz KQOQNIMLRDXPAU-UHFFFAOYSA-N 1 0 152.221 1.071 40 0 ADABRO O=[N+]1[C@@H]2CCCCC[C@H]2N1O 16137952 171030560 /nfs/dbraw/zinc/03/05/60/171030560.db2.gz PMWKBMSQYPPWQZ-RNFRBKRXSA-N 1 0 156.185 1.174 40 0 ADABRO O=[N+]1[C@H]2CCCCC[C@@H]2N1O 16137950 171030584 /nfs/dbraw/zinc/03/05/84/171030584.db2.gz PMWKBMSQYPPWQZ-BQBZGAKWSA-N 1 0 156.185 1.174 40 0 ADABRO CN(C)C(=[NH2+])OCc1ccccc1 17300601 171032047 /nfs/dbraw/zinc/03/20/47/171032047.db2.gz ZSIAGWCAFYGTOV-UHFFFAOYSA-N 1 0 178.235 1.700 40 0 ADABRO O=[N+]1[C@H]2CCCCC[C@H]2N1O 18118118 171032631 /nfs/dbraw/zinc/03/26/31/171032631.db2.gz PMWKBMSQYPPWQZ-KNVOCYPGSA-N 1 0 156.185 1.174 40 0 ADABRO C[N@@H+]1CCc2[nH]ccc2C1 18616300 171033039 /nfs/dbraw/zinc/03/30/39/171033039.db2.gz LUGQMYIRDTXXAO-UHFFFAOYSA-N 1 0 136.198 1.003 40 0 ADABRO [NH3+]CC12CC3C[C@@H](C1)C(O)[C@H](C3)C2 19089962 171033498 /nfs/dbraw/zinc/03/34/98/171033498.db2.gz FQVWYKRNBLKXQJ-YFYNPKGQSA-N 1 0 181.279 1.132 40 0 ADABRO C[NH+]1CCC(NCC(F)(F)F)CC1 19472570 171034025 /nfs/dbraw/zinc/03/40/25/171034025.db2.gz WNTYIVDXDPETEW-UHFFFAOYSA-N 1 0 196.216 1.233 40 0 ADABRO OC1(C[NH+]2CCOCC2)CCCCC1 19727545 171034864 /nfs/dbraw/zinc/03/48/64/171034864.db2.gz PLTSZRWBWHWGBJ-UHFFFAOYSA-N 1 0 199.294 1.014 40 0 ADABRO COc1ccccc1[C@@H](O)C(C)(C)[NH3+] 19684209 171035053 /nfs/dbraw/zinc/03/50/53/171035053.db2.gz UGGLNRFQUWMBAH-SNVBAGLBSA-N 1 0 195.262 1.466 40 0 ADABRO COc1ccc2[nH]c(C)c(C[NH3+])c2c1 19724732 171035179 /nfs/dbraw/zinc/03/51/79/171035179.db2.gz BUBFJPVVEHBHJZ-UHFFFAOYSA-N 1 0 190.246 1.944 40 0 ADABRO OC1(C[NH+]2CCCC2)CCCCC1 19727543 171035253 /nfs/dbraw/zinc/03/52/53/171035253.db2.gz PGQKEIZJDSWBCP-UHFFFAOYSA-N 1 0 183.295 1.777 40 0 ADABRO COc1ccccc1[C@@H](O)CC[NH3+] 19674834 171035356 /nfs/dbraw/zinc/03/53/56/171035356.db2.gz MBEOHFGQMAYWDP-VIFPVBQESA-N 1 0 181.235 1.077 40 0 ADABRO Cc1ccccc1[C@@H]([NH3+])CCO 19784041 171035925 /nfs/dbraw/zinc/03/59/25/171035925.db2.gz SSTJWHUMHSFYDT-JTQLQIEISA-N 1 0 165.236 1.377 40 0 in-vitro ADABRO Fc1ccc(CC2C[NH2+]C2)c(F)c1 20283071 171038774 /nfs/dbraw/zinc/03/87/74/171038774.db2.gz AROGWOXHPFKLRV-UHFFFAOYSA-N 1 0 183.201 1.727 40 0 in-vitro ADABRO COc1ccccc1[C@@H]1CC[NH2+]1 20443059 171039387 /nfs/dbraw/zinc/03/93/87/171039387.db2.gz NCIBITKSWWEAFS-VIFPVBQESA-N 1 0 163.220 1.730 40 0 in-vitro ADABRO [NH3+]Cc1ccc2ncncc2c1 20418034 171039441 /nfs/dbraw/zinc/03/94/41/171039441.db2.gz ULKPNIDXDVRTGI-UHFFFAOYSA-N 1 0 159.192 1.089 40 0 ADABRO [NH3+]Cc1ccc2ccncc2c1 20418316 171039551 /nfs/dbraw/zinc/03/95/51/171039551.db2.gz WQYABXDVWYTICQ-UHFFFAOYSA-N 1 0 158.204 1.694 40 0 ADABRO [NH3+]Cc1ccc2cccnc2n1 20441677 171039673 /nfs/dbraw/zinc/03/96/73/171039673.db2.gz DDWLMWYHIPGAIN-UHFFFAOYSA-N 1 0 159.192 1.089 40 0 ADABRO COc1ccccc1CC1C[NH2+]C1 20445496 171039679 /nfs/dbraw/zinc/03/96/79/171039679.db2.gz MYUDTIJBIZOHIX-UHFFFAOYSA-N 1 0 177.247 1.457 40 0 in-vitro ADABRO FC(F)(F)c1n[nH]c2c1C[NH2+]C2 20445704 171039743 /nfs/dbraw/zinc/03/97/43/171039743.db2.gz FIVXVFWOXHQVFJ-UHFFFAOYSA-N 1 0 177.129 1.032 40 0 ADABRO [NH3+]CC1=CCCc2ccccc21 26896665 171045740 /nfs/dbraw/zinc/04/57/40/171045740.db2.gz WNFNQSTXHLQIED-UHFFFAOYSA-N 1 0 159.232 1.975 40 0 ADABRO Oc1cccc(N2CCC[NH2+]CC2)c1 26898517 171045873 /nfs/dbraw/zinc/04/58/73/171045873.db2.gz FJCDUDLEMKEZCV-UHFFFAOYSA-N 1 0 192.262 1.192 40 0 ADABRO C[n+]1c(-c2ccccc2)cn2c1CCC2 27491087 171046843 /nfs/dbraw/zinc/04/68/43/171046843.db2.gz HOEAWTYOXAURPA-UHFFFAOYSA-N 1 0 199.277 1.926 40 0 ADABRO Cc1ccccc1COCC[NH3+] 28522025 171047459 /nfs/dbraw/zinc/04/74/59/171047459.db2.gz GXRIRTNESQBQII-UHFFFAOYSA-N 1 0 165.236 1.470 40 0 ADABRO Cc1ccccc1COC[C@H](C)[NH3+] 28521540 171047659 /nfs/dbraw/zinc/04/76/59/171047659.db2.gz BWMAYOGUSDMPJM-JTQLQIEISA-N 1 0 179.263 1.859 40 0 ADABRO CC(=O)CCCCC[NH3+] 28087711 171047849 /nfs/dbraw/zinc/04/78/49/171047849.db2.gz JHYBLGGRROSXDF-UHFFFAOYSA-N 1 0 129.203 1.095 40 0 ADABRO Cc1ccccc1[C@@H]1C[C@@H]1[NH3+] 32005566 171049234 /nfs/dbraw/zinc/04/92/34/171049234.db2.gz KZEFZXPGEZBFNW-UWVGGRQHSA-N 1 0 147.221 1.810 40 0 ADABRO CCCCCCC(=O)N1CC[NH2+]CC1 32021119 171049664 /nfs/dbraw/zinc/04/96/64/171049664.db2.gz IDHKBYAENYRHIA-UHFFFAOYSA-N 1 0 198.310 1.389 40 0 ADABRO CC[NH+](CC)CC(C)(C)O 32005517 171049752 /nfs/dbraw/zinc/04/97/52/171049752.db2.gz UEXGTJCEUMLGFU-UHFFFAOYSA-N 1 0 145.246 1.099 40 0 ADABRO CC(=O)OCC12CC[NH+](CC1)CC2 32135161 171050069 /nfs/dbraw/zinc/05/00/69/171050069.db2.gz CQECYQMOKORYEA-UHFFFAOYSA-N 1 0 183.251 1.035 40 0 ADABRO CC(C)=C(C)C[NH3+] 34091398 171053186 /nfs/dbraw/zinc/05/31/86/171053186.db2.gz BOECHSSNNYQCRI-UHFFFAOYSA-N 1 0 99.177 1.301 40 0 ADABRO COc1ccccc1C[N@H+](C)CCO 34412891 171055157 /nfs/dbraw/zinc/05/51/57/171055157.db2.gz IRCVWAUYLSQYCW-UHFFFAOYSA-N 1 0 195.262 1.119 40 0 ADABRO [NH3+]C/C=C/c1cccs1 34592683 171056603 /nfs/dbraw/zinc/05/66/03/171056603.db2.gz XRCJLSVURJLMQM-HNQUOIGGSA-N 1 0 139.223 1.720 40 0 ADABRO CC[n+]1ccc(N(C)C)cc1 34770651 171057092 /nfs/dbraw/zinc/05/70/92/171057092.db2.gz XVBOLEXVQPOXEY-UHFFFAOYSA-N 1 0 151.233 1.060 40 0 ADABRO [NH3+]C1(c2ccc3c(c2)OCO3)CCC1 34963532 171057152 /nfs/dbraw/zinc/05/71/52/171057152.db2.gz AFPDQZPKAICGSI-UHFFFAOYSA-N 1 0 191.230 1.753 40 0 ADABRO CC(=O)Nc1cc2c(s1)C[NH2+]CC2 36382664 171061002 /nfs/dbraw/zinc/06/10/02/171061002.db2.gz CESREUUHJVXJNZ-UHFFFAOYSA-N 1 0 196.275 1.352 40 0 in-vitro ADABRO Cc1ccccc1C1([NH3+])CCOCC1 36906426 171062262 /nfs/dbraw/zinc/06/22/62/171062262.db2.gz 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Cc1ccccc1[C@H]([NH3+])[C@@H](C)O 41167950 171083144 /nfs/dbraw/zinc/08/31/44/171083144.db2.gz KYOUUIAOUIQRGD-PSASIEDQSA-N 1 0 165.236 1.376 40 0 ADABRO Cc1ccccc1[C@@H](O)CC[NH3+] 41167945 171083155 /nfs/dbraw/zinc/08/31/55/171083155.db2.gz KTRHXYMAMXSHPN-JTQLQIEISA-N 1 0 165.236 1.377 40 0 ADABRO COc1ccccc1[C@@H]1C[C@H]1C[NH3+] 41199777 171083186 /nfs/dbraw/zinc/08/31/86/171083186.db2.gz HOYIIFVWAXKGDF-WCBMZHEXSA-N 1 0 177.247 1.757 40 0 ADABRO CC(C)CC(=O)C1CC[NH2+]CC1 41168268 171083251 /nfs/dbraw/zinc/08/32/51/171083251.db2.gz RZLBZOGTSUYNLQ-UHFFFAOYSA-N 1 0 169.268 1.601 40 0 ADABRO Cc1ccccc1[C@@H]([NH3+])[C@H](C)O 41167955 171083279 /nfs/dbraw/zinc/08/32/79/171083279.db2.gz KYOUUIAOUIQRGD-WPRPVWTQSA-N 1 0 165.236 1.376 40 0 ADABRO COc1ccccc1[C@@H]([NH3+])[C@@H](C)O 41201623 171083309 /nfs/dbraw/zinc/08/33/09/171083309.db2.gz AJKHUSYYXZDIRC-XCBNKYQSSA-N 1 0 181.235 1.076 40 0 ADABRO COc1ccccc1[C@@H]([NH3+])[C@H](C)O 41201620 171083329 /nfs/dbraw/zinc/08/33/29/171083329.db2.gz 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CCC1(OC)CCC([NH3+])CC1 95095618 325612289 /nfs/dbraw/zinc/61/22/89/325612289.db2.gz RXPKRUWBEZCHDP-UHFFFAOYSA-N 1 0 157.257 1.683 40 0 ADABRO C1CC[C@H](CCOC2CC2)[NH2+]C1 95095628 325612292 /nfs/dbraw/zinc/61/22/92/325612292.db2.gz HMSQKCQVIKHUCP-SECBINFHSA-N 1 0 169.268 1.698 40 0 ADABRO CC(=O)OCCC[C@H]1CCC[NH2+]C1 95635427 325612532 /nfs/dbraw/zinc/61/25/32/325612532.db2.gz LQCIGSQNPRWFKX-SNVBAGLBSA-N 1 0 185.267 1.329 40 0 ADABRO CC(=O)OCCC[C@H]1CCCC[NH2+]1 95635429 325612595 /nfs/dbraw/zinc/61/25/95/325612595.db2.gz UNOMNDWLXLZEHF-SNVBAGLBSA-N 1 0 185.267 1.472 40 0 ADABRO CC1(C)Oc2cccc(C[NH3+])c2O1 96024875 325613069 /nfs/dbraw/zinc/61/30/69/325613069.db2.gz VATKYOSGPYTATJ-UHFFFAOYSA-N 1 0 179.219 1.653 40 0 ADABRO CC(C)=C[C@@H]1[C@H]([NH3+])C1(C)C 104147132 325617137 /nfs/dbraw/zinc/61/71/37/325617137.db2.gz GCYDHKBJFVKCBW-SFYZADRCSA-N 1 0 139.242 1.936 40 0 ADABRO CC(C)=C[C@@H]1[C@@H]([NH3+])C1(C)C 104147138 325617144 /nfs/dbraw/zinc/61/71/44/325617144.db2.gz GCYDHKBJFVKCBW-HTQZYQBOSA-N 1 0 139.242 1.936 40 0 ADABRO CC(C)=C[C@H]1[C@H]([NH3+])C1(C)C 104147136 325617146 /nfs/dbraw/zinc/61/71/46/325617146.db2.gz GCYDHKBJFVKCBW-YUMQZZPRSA-N 1 0 139.242 1.936 40 0 ADABRO CC(C)=C[C@H]1[C@@H]([NH3+])C1(C)C 104147140 325617149 /nfs/dbraw/zinc/61/71/49/325617149.db2.gz GCYDHKBJFVKCBW-JGVFFNPUSA-N 1 0 139.242 1.936 40 0 ADABRO CC1=CC[C@H](C)[NH2+]C1 104628783 325617831 /nfs/dbraw/zinc/61/78/31/325617831.db2.gz VFOFVNHARSXZJF-ZETCQYMHSA-N 1 0 111.188 1.315 40 0 ADABRO CC(C)[C@@H](F)[C@@H]1CCC[NH2+]C1 107257996 325618940 /nfs/dbraw/zinc/61/89/40/325618940.db2.gz ZLVVUMYVTNZLSB-RKDXNWHRSA-N 1 0 159.248 1.980 40 0 ADABRO [NH3+]C1CC2(C1)CC(F)C2 107257900 325618976 /nfs/dbraw/zinc/61/89/76/325618976.db2.gz LVSVZDQMCAZVSW-UHFFFAOYSA-N 1 0 129.178 1.226 40 0 ADABRO CC(C)[C@@H](F)C1CC[NH2+]CC1 107258007 325619226 /nfs/dbraw/zinc/61/92/26/325619226.db2.gz ZPBWBPHNOHFWJD-SECBINFHSA-N 1 0 159.248 1.980 40 0 ADABRO C[C@@H](F)[C@H]1CCCC[NH2+]1 107272421 325619408 /nfs/dbraw/zinc/61/94/08/325619408.db2.gz XMPNKJMBBGPHHW-RNFRBKRXSA-N 1 0 131.194 1.487 40 0 ADABRO CC(C)[C@@H](F)[C@H]1CCC[NH2+]1 107273024 325619436 /nfs/dbraw/zinc/61/94/36/325619436.db2.gz CBVUARFGEMHFNM-HTQZYQBOSA-N 1 0 145.221 1.733 40 0 ADABRO CC(C)[C@H](F)[C@@H]1CCC[NH2+]1 107273016 325619441 /nfs/dbraw/zinc/61/94/41/325619441.db2.gz CBVUARFGEMHFNM-YUMQZZPRSA-N 1 0 145.221 1.733 40 0 ADABRO C[C@@H](F)[C@@H]1CCC[NH2+]C1 107272404 325619444 /nfs/dbraw/zinc/61/94/44/325619444.db2.gz FRQZHLXDSMDLKQ-RNFRBKRXSA-N 1 0 131.194 1.344 40 0 ADABRO C[C@H](F)[C@H]1CCC[NH2+]1 107272652 325619511 /nfs/dbraw/zinc/61/95/11/325619511.db2.gz ZIIMJORDLHOQCC-NTSWFWBYSA-N 1 0 117.167 1.096 40 0 ADABRO C[C@H](F)[C@@H]1CCC[NH2+]1 107272645 325619544 /nfs/dbraw/zinc/61/95/44/325619544.db2.gz ZIIMJORDLHOQCC-WDSKDSINSA-N 1 0 117.167 1.096 40 0 ADABRO CC[C@@H](F)[C@H]1CCC[NH2+]C1 107272918 325619552 /nfs/dbraw/zinc/61/95/52/325619552.db2.gz WBUSQBOBJBUVOL-JGVFFNPUSA-N 1 0 145.221 1.734 40 0 ADABRO 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1.029 40 0 ADABRO CCCC[C@@H]1C[C@@H](O)[C@H](C)[NH2+]1 252514330 325635899 /nfs/dbraw/zinc/63/58/99/325635899.db2.gz CKALNDAFARFKFH-DJLDLDEBSA-N 1 0 157.257 1.288 40 0 ADABRO FC1(F)CC12C[C@@H]1CC[C@H](C2)[NH2+]1 409440417 325643483 /nfs/dbraw/zinc/64/34/83/325643483.db2.gz KYGKOTZOSUJGEG-DHBOJHSNSA-N 1 0 173.206 1.926 40 0 in-vitro ADABRO [NH3+][C@H]1CC=CC[C@H]1C(F)(F)F 521398285 325645147 /nfs/dbraw/zinc/64/51/47/325645147.db2.gz KEYUVRNLNKMSNC-RITPCOANSA-N 1 0 165.158 1.842 40 0 ADABRO C[C@]1([NH3+])CCOC2(CCC2)C1 536953199 325669384 /nfs/dbraw/zinc/66/93/84/325669384.db2.gz IPTTZFLRRGQSTG-QMMMGPOBSA-N 1 0 155.241 1.437 40 0 ADABRO C[C@@]1([NH3+])CCOC2(CCC2)C1 536953192 325669378 /nfs/dbraw/zinc/66/93/78/325669378.db2.gz IPTTZFLRRGQSTG-MRVPVSSYSA-N 1 0 155.241 1.437 40 0 ADABRO CCCCCCNC(N)=[NH2+] 1571100 342948166 /nfs/dbraw/zinc/94/81/66/342948166.db2.gz BVLXQZKQUIRWEI-UHFFFAOYSA-N 1 0 143.234 1.050 40 0 ADABRO CC(C)[NH2+][C@H]1CCCC[C@H]1O 1602304 342951297 /nfs/dbraw/zinc/95/12/97/342951297.db2.gz NXBJSUOOKXVSFX-DTWKUNHWSA-N 1 0 157.257 1.288 40 0 in-vitro ADABRO CCCc1ncccc1O 1665466 342955171 /nfs/dbraw/zinc/95/51/71/342955171.db2.gz CVUYPFZRENHXCM-UHFFFAOYSA-N 1 0 137.182 1.740 40 0 ADABRO CC(C)[NH2+]C[C@@H](O)c1ccc(O)cc1 209 342923553 /nfs/dbraw/zinc/92/35/53/342923553.db2.gz MPCPSVWSWKWJLO-LLVKDONJSA-N 1 0 195.262 1.424 40 0 in-man ADABRO C[C@H]1[NH2+]CCO[C@@H]1c1ccccc1 609 342923574 /nfs/dbraw/zinc/92/35/74/342923574.db2.gz OOBHFESNSZDWIU-KOLCDFICSA-N 1 0 177.247 1.736 40 0 world ADABRO Cc1ccc(F)cc1NC1=[NH+]CCN1 1480 342923806 /nfs/dbraw/zinc/92/38/06/342923806.db2.gz UYIZEUBMWCOJFF-UHFFFAOYSA-N 1 0 193.225 1.505 40 0 in-man ADABRO CC1(C)SC(=[NH2+])NC2=CC(=O)CC21 120883 342927229 /nfs/dbraw/zinc/92/72/29/342927229.db2.gz UIEHGPDNJLKXHJ-UHFFFAOYSA-N 1 0 196.275 1.444 40 0 ADABRO Cc1ccc2[nH]c(CC[NH3+])cc2c1 119433 342927237 /nfs/dbraw/zinc/92/72/37/342927237.db2.gz HBGAZBODFMZBOX-UHFFFAOYSA-N 1 0 174.247 1.978 40 0 ADABRO 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ADABRO C[n+]1ccc(N)c2ccccc21 331261 342933587 /nfs/dbraw/zinc/93/35/87/342933587.db2.gz AZHUOPNKXMFIAA-UHFFFAOYSA-O 1 0 159.212 1.247 40 0 ADABRO C[n+]1ccc2ncccc2c1 331966 342933695 /nfs/dbraw/zinc/93/36/95/342933695.db2.gz SDJRJYIVLXYOAD-UHFFFAOYSA-N 1 0 145.185 1.059 40 0 ADABRO C[n+]1ccc(-c2ccccc2)nc1 331321 342933701 /nfs/dbraw/zinc/93/37/01/342933701.db2.gz QMXNMDFKXPNHCZ-UHFFFAOYSA-N 1 0 171.223 1.573 40 0 ADABRO CCC[N@@H+]1[C@H]2CC[C@@H]1CC(O)C2 336721 342933891 /nfs/dbraw/zinc/93/38/91/342933891.db2.gz ICLCILJDFDMZEP-ULKQDVFKSA-N 1 0 169.268 1.384 40 0 ADABRO Cc1cc(C)c(O)c(C)[nH+]1 369575 342935144 /nfs/dbraw/zinc/93/51/44/342935144.db2.gz GWDFAODRANMDFE-UHFFFAOYSA-N 1 0 137.182 1.712 40 0 ADABRO C[n+]1ccc(C(=O)c2ccccc2)cc1 366031 342935266 /nfs/dbraw/zinc/93/52/66/342935266.db2.gz KIIFMEZUSAELQK-UHFFFAOYSA-N 1 0 198.245 1.742 40 0 ADABRO Cc1cc(C)c(OCC(N)=[NH2+])c(C)c1 394429 342936997 /nfs/dbraw/zinc/93/69/97/342936997.db2.gz QDCBNOUTNFWBLI-UHFFFAOYSA-N 1 0 192.262 1.927 40 0 ADABRO ClC(N1CCCC1)=[N+]1CCCC1 404790 342938566 /nfs/dbraw/zinc/93/85/66/342938566.db2.gz GICWMYXNJAKKHK-UHFFFAOYSA-N 1 0 187.694 1.483 40 0 ADABRO C[n+]1cccc2c(N)cccc21 552049 342940828 /nfs/dbraw/zinc/94/08/28/342940828.db2.gz ZMJBCEIHNOWCMC-UHFFFAOYSA-O 1 0 159.212 1.247 40 0 ADABRO C[C@H]1[NH2+]CCO[C@H]1c1ccccc1 896873 342942089 /nfs/dbraw/zinc/94/20/89/342942089.db2.gz OOBHFESNSZDWIU-MWLCHTKSSA-N 1 0 177.247 1.736 40 0 world ADABRO CCc1ccc(C)[n+](C)c1 967296 342942444 /nfs/dbraw/zinc/94/24/44/342942444.db2.gz HSFKRYDUVJTWHM-UHFFFAOYSA-N 1 0 136.218 1.382 40 0 ADABRO Cc1ccc2c(ccc[n+]2C)c1 967301 342942467 /nfs/dbraw/zinc/94/24/67/342942467.db2.gz QUORMURWHKGBME-UHFFFAOYSA-N 1 0 158.224 1.973 40 0 ADABRO Cc1ccc(Cl)cc1C(N)=[NH2+] 1439018 342945231 /nfs/dbraw/zinc/94/52/31/342945231.db2.gz ZBHZSVKYDUVDFU-UHFFFAOYSA-N 1 0 168.627 1.932 40 0 ADABRO Cc1cccc(CC(N)=[NH2+])c1 1442845 342945203 /nfs/dbraw/zinc/94/52/03/342945203.db2.gz DMMHLCOGWLGSAV-UHFFFAOYSA-N 1 0 148.209 1.473 40 0 ADABRO Cc1cccc(C)c1CC(N)=[NH2+] 1437807 342945254 /nfs/dbraw/zinc/94/52/54/342945254.db2.gz GKBVDCZWZFBZIE-UHFFFAOYSA-N 1 0 162.236 1.782 40 0 ADABRO Cc1cccc(C)c1C(N)=[NH2+] 1437800 342945261 /nfs/dbraw/zinc/94/52/61/342945261.db2.gz RRIKJEBDBLNLOW-UHFFFAOYSA-N 1 0 148.209 1.588 40 0 ADABRO Cc1ccc(F)c(C(N)=[NH2+])c1 1443058 342945316 /nfs/dbraw/zinc/94/53/16/342945316.db2.gz RYHAENOAFJSCFN-UHFFFAOYSA-N 1 0 152.172 1.418 40 0 ADABRO Cc1cc(C)cc(C(N)=[NH2+])c1 1437802 342945347 /nfs/dbraw/zinc/94/53/47/342945347.db2.gz LUYDWZDLNAWGHQ-UHFFFAOYSA-N 1 0 148.209 1.588 40 0 ADABRO Cc1[nH]c2c(N)c(C)ccc2[nH+]1 1433394 342945360 /nfs/dbraw/zinc/94/53/60/342945360.db2.gz ZBEFKPQWLHUQQP-UHFFFAOYSA-N 1 0 161.208 1.762 40 0 ADABRO CCc1ccccc1C(N)=[NH2+] 1444865 342945687 /nfs/dbraw/zinc/94/56/87/342945687.db2.gz CVOJTVGSAYFMPT-UHFFFAOYSA-N 1 0 148.209 1.533 40 0 ADABRO OC[C@H]1CSC2(CCCCC2)[NH2+]1 1561061 342947463 /nfs/dbraw/zinc/94/74/63/342947463.db2.gz WLUCLPDJAHMNGK-QMMMGPOBSA-N 1 0 187.308 1.344 40 0 ADABRO CCCCCC[C@@H]([NH3+])[C@H](C)O 1561207 342947492 /nfs/dbraw/zinc/94/74/92/342947492.db2.gz SKURPTBUALFOED-DTWKUNHWSA-N 1 0 159.273 1.665 40 0 in-vitro ADABRO C[n+]1cccc(C2(O)CCCC2)c1 1566068 342947905 /nfs/dbraw/zinc/94/79/05/342947905.db2.gz PEFMQBAZCIYXRE-UHFFFAOYSA-N 1 0 178.255 1.273 40 0 ADABRO C[C@H](Cc1ccccc1)NC(N)=[NH2+] 1571118 342948205 /nfs/dbraw/zinc/94/82/05/342948205.db2.gz OLPFZPRKKROGPS-MRVPVSSYSA-N 1 0 177.251 1.101 40 0 ADABRO CN1CCCN2CCCN(C)P12 1576162 342948494 /nfs/dbraw/zinc/94/84/94/342948494.db2.gz VRGCXIXEOJIUJC-UHFFFAOYSA-N 1 0 187.227 1.186 40 0 ADABRO CC[C@@H]1CC[C@@H](CCCO)[NH2+]C1 1580307 342948715 /nfs/dbraw/zinc/94/87/15/342948715.db2.gz UMAWIPAOFPHRFZ-NXEZZACHSA-N 1 0 171.284 1.537 40 0 ADABRO C[C@H]1C[C@@H](C)C[N@H+](C)C1 1581721 342948824 /nfs/dbraw/zinc/94/88/24/342948824.db2.gz IGJDIGJIINCEDE-OCAPTIKFSA-N 1 0 127.231 1.594 40 0 ADABRO CC[C@H]1CC[C@H](CCCO)[NH2+]C1 1580308 342948840 /nfs/dbraw/zinc/94/88/40/342948840.db2.gz UMAWIPAOFPHRFZ-UWVGGRQHSA-N 1 0 171.284 1.537 40 0 ADABRO C[C@H]1C[C@H](C)C[NH+](C)C1 1581723 342948883 /nfs/dbraw/zinc/94/88/83/342948883.db2.gz IGJDIGJIINCEDE-YUMQZZPRSA-N 1 0 127.231 1.594 40 0 ADABRO CC[C@H]1CC[C@@H](CCCO)[NH2+]C1 1580306 342948904 /nfs/dbraw/zinc/94/89/04/342948904.db2.gz UMAWIPAOFPHRFZ-VHSXEESVSA-N 1 0 171.284 1.537 40 0 ADABRO C[C@H]1CCCC[N@@H+]1C 1585350 342949077 /nfs/dbraw/zinc/94/90/77/342949077.db2.gz MWUISCCBFHLWLY-ZETCQYMHSA-N 1 0 113.204 1.491 40 0 ADABRO C[N@@H+]1CC[C@H](c2ccccc2)[C@H](O)C1 1585504 342949113 /nfs/dbraw/zinc/94/91/13/342949113.db2.gz NBAFFAPYTHGFLN-VXGBXAGGSA-N 1 0 191.274 1.467 40 0 ADABRO CC1CC[NH+](C)CC1 1585353 342949201 /nfs/dbraw/zinc/94/92/01/342949201.db2.gz TVSMLBGFGKLKOO-UHFFFAOYSA-N 1 0 113.204 1.348 40 0 ADABRO C[C@H]1CC[C@H](C)[N@H+](C)C1 1585345 342949214 /nfs/dbraw/zinc/94/92/14/342949214.db2.gz IQDIAWZRBAAHNR-YUMQZZPRSA-N 1 0 127.231 1.737 40 0 ADABRO CCCC(O)(CCC)C1=[NH+]CCN1 1583055 342949230 /nfs/dbraw/zinc/94/92/30/342949230.db2.gz RNAFLVREEUYBFD-UHFFFAOYSA-N 1 0 184.283 1.319 40 0 ADABRO CCCCC[C@@](C)(O)C1=[NH+]CCN1 1583545 342949240 /nfs/dbraw/zinc/94/92/40/342949240.db2.gz KKCQSQKLENMSBY-SNVBAGLBSA-N 1 0 184.283 1.319 40 0 ADABRO CC1=C[C@H](C)C[N@H+](C)C1 1585369 342949267 /nfs/dbraw/zinc/94/92/67/342949267.db2.gz SJOIOJYHXCNUOQ-ZETCQYMHSA-N 1 0 125.215 1.514 40 0 ADABRO C[N@@H+]1CC=C(c2ccccc2)[C@@H](O)C1 1585508 342949372 /nfs/dbraw/zinc/94/93/72/342949372.db2.gz AVCMIJQFJSCKIX-LBPRGKRZSA-N 1 0 189.258 1.376 40 0 ADABRO CCC[NH+](CC)CC 1587837 342949534 /nfs/dbraw/zinc/94/95/34/342949534.db2.gz PQZTVWVYCLIIJY-UHFFFAOYSA-N 1 0 115.220 1.738 40 0 in-vitro ADABRO CN(C)C1=[NH+]C(N(C)C)=C2C=CC=C12 1587193 342949590 /nfs/dbraw/zinc/94/95/90/342949590.db2.gz ZVMPGBYKPDWNTD-UHFFFAOYSA-N 1 0 189.262 1.230 40 0 ADABRO Cc1csc2cccc[n+]12 1592606 342949850 /nfs/dbraw/zinc/94/98/50/342949850.db2.gz WFOSIPUBPKUQKF-UHFFFAOYSA-N 1 0 150.226 1.795 40 0 ADABRO CCCCCC1=[NH+]CCN1CCN 1589980 342950012 /nfs/dbraw/zinc/95/00/12/342950012.db2.gz GTKAMMYWHUBNFR-UHFFFAOYSA-N 1 0 183.299 1.240 40 0 ADABRO CCCC(=O)[C@H]([NH3+])Cc1ccccc1 1600050 342950824 /nfs/dbraw/zinc/95/08/24/342950824.db2.gz WZFLIFKDQLKXGH-LLVKDONJSA-N 1 0 191.274 1.926 40 0 ADABRO Cc1ccnc(NCC[NH+](C)C)c1 1602786 342951178 /nfs/dbraw/zinc/95/11/78/342951178.db2.gz FOHBMAJBNZFIKY-UHFFFAOYSA-N 1 0 179.267 1.364 40 0 ADABRO CC(C)[NH2+][C@@H]1CCCC[C@H]1O 1602305 342951199 /nfs/dbraw/zinc/95/11/99/342951199.db2.gz NXBJSUOOKXVSFX-RKDXNWHRSA-N 1 0 157.257 1.288 40 0 in-vitro ADABRO CC(C)[NH2+][C@H]1CCCC[C@@H]1O 1602306 342951293 /nfs/dbraw/zinc/95/12/93/342951293.db2.gz NXBJSUOOKXVSFX-IUCAKERBSA-N 1 0 157.257 1.288 40 0 in-vitro ADABRO Cc1c[n+]2c(C)cccc2n1C 1609540 342951820 /nfs/dbraw/zinc/95/18/20/342951820.db2.gz YHPWWWFMZQHJPP-UHFFFAOYSA-N 1 0 161.228 1.381 40 0 ADABRO Cc1cc(COCC[NH+](C)C)on1 1610769 342951931 /nfs/dbraw/zinc/95/19/31/342951931.db2.gz YLGBZAXXRFFMMR-UHFFFAOYSA-N 1 0 184.239 1.061 40 0 ADABRO Cc1c(C)[n+]2ccccc2n1C 1609541 342951957 /nfs/dbraw/zinc/95/19/57/342951957.db2.gz DPAPJFMAVOIQJO-UHFFFAOYSA-N 1 0 161.228 1.381 40 0 ADABRO Cc1cc[n+]2cc(C)n(C)c2c1 1609539 342951978 /nfs/dbraw/zinc/95/19/78/342951978.db2.gz LDGFQZCROIOBMV-UHFFFAOYSA-N 1 0 161.228 1.381 40 0 ADABRO Cc1ccc[n+]2cc(C)n(C)c12 1609532 342952062 /nfs/dbraw/zinc/95/20/62/342952062.db2.gz RANBYSXIIVAVSX-UHFFFAOYSA-N 1 0 161.228 1.381 40 0 ADABRO C[N@@H+]1C[C@H]2CCC[C@H](C2)C1 1609966 342952067 /nfs/dbraw/zinc/95/20/67/342952067.db2.gz CLAPFBIHNSENPO-DTORHVGOSA-N 1 0 139.242 1.738 40 0 ADABRO CN(C)C(=[NH2+])c1ccccc1 1617800 342952168 /nfs/dbraw/zinc/95/21/68/342952168.db2.gz LNIGFYSAOIMZNA-UHFFFAOYSA-N 1 0 148.209 1.574 40 0 ADABRO Cc1cccc(C)c1C1=[NH+]CCN1 1614937 342952224 /nfs/dbraw/zinc/95/22/24/342952224.db2.gz JQXFMMFKJJPRSN-UHFFFAOYSA-N 1 0 174.247 1.653 40 0 ADABRO CC[N+]1=C[C@@H]2CCC[C@@H](C2)C1 1615106 342952315 /nfs/dbraw/zinc/95/23/15/342952315.db2.gz VEQFLWVPYLWUQO-ZJUUUORDSA-N 1 0 152.261 1.910 40 0 ADABRO C[NH+](C)C[C@H]1Cc2ccsc2C1=O 1615690 342952325 /nfs/dbraw/zinc/95/23/25/342952325.db2.gz CEPKIOMFHWCQDB-MRVPVSSYSA-N 1 0 195.287 1.665 40 0 ADABRO CCC[N@H+]1CC=CCC1 1613281 342952396 /nfs/dbraw/zinc/95/23/96/342952396.db2.gz JKNMIYYXZPLHJO-UHFFFAOYSA-N 1 0 125.215 1.658 40 0 ADABRO Cn1c[o+]c2ccccc21 1615708 342952410 /nfs/dbraw/zinc/95/24/10/342952410.db2.gz CGTIMAMGRVQSAD-UHFFFAOYSA-N 1 0 134.158 1.257 40 0 ADABRO CC[N+]1=C[C@H]2CCC[C@H](C2)C1 1615107 342952416 /nfs/dbraw/zinc/95/24/16/342952416.db2.gz VEQFLWVPYLWUQO-VHSXEESVSA-N 1 0 152.261 1.910 40 0 ADABRO CC(C)c1ccc(C[NH2+]CCO)cc1 1621059 342952688 /nfs/dbraw/zinc/95/26/88/342952688.db2.gz UYUSTTXMMHFJKN-UHFFFAOYSA-N 1 0 193.290 1.892 40 0 ADABRO CC(C)[NH2+][C@H]1c2ccccc2C[C@H]1O 1621091 342952756 /nfs/dbraw/zinc/95/27/56/342952756.db2.gz QPAYKLQAWLDKOO-NEPJUHHUSA-N 1 0 191.274 1.643 40 0 ADABRO CC(C)[NH2+][C@@H]1c2ccccc2C[C@@H]1O 1621094 342952791 /nfs/dbraw/zinc/95/27/91/342952791.db2.gz QPAYKLQAWLDKOO-NWDGAFQWSA-N 1 0 191.274 1.643 40 0 ADABRO C[C@H]1CC[C@H](C)C1NC1=NCCO1 1627437 342953047 /nfs/dbraw/zinc/95/30/47/342953047.db2.gz GRUAEQIHHGJRFV-YUMQZZPRSA-N 1 0 182.267 1.397 40 0 ADABRO CCCC[N@H+](C)C[C@@H](C)O 1634199 342953453 /nfs/dbraw/zinc/95/34/53/342953453.db2.gz XWGCFIRSVPQIEJ-MRVPVSSYSA-N 1 0 145.246 1.099 40 0 ADABRO C[C@@H]1CC(NC2=NCCO2)C[C@@H](C)C1 1639133 342953510 /nfs/dbraw/zinc/95/35/10/342953510.db2.gz JJZCPNNQNQADNU-IUCAKERBSA-N 1 0 196.294 1.787 40 0 ADABRO C[C@H]1CC(NC2=NCCO2)C[C@H](C)C1 1639132 342953529 /nfs/dbraw/zinc/95/35/29/342953529.db2.gz JJZCPNNQNQADNU-RKDXNWHRSA-N 1 0 196.294 1.787 40 0 ADABRO CCC[C@@H](C)C[NH3+] 1640038 342953799 /nfs/dbraw/zinc/95/37/99/342953799.db2.gz WNDXRJBYZOSNQO-ZCFIWIBFSA-N 1 0 101.193 1.381 40 0 ADABRO CCC[NH+]1CCCCC1 1641394 342953810 /nfs/dbraw/zinc/95/38/10/342953810.db2.gz VTDIWMPYBAVEDY-UHFFFAOYSA-N 1 0 127.231 1.882 40 0 ADABRO C[N@H+](CCO)Cc1ccc(Cl)cc1 1639656 342953864 /nfs/dbraw/zinc/95/38/64/342953864.db2.gz LAYGEPQQXIGSHV-UHFFFAOYSA-N 1 0 199.681 1.764 40 0 ADABRO C[NH+](C)CCC(=O)c1cccnc1 1648513 342954129 /nfs/dbraw/zinc/95/41/29/342954129.db2.gz ZAGIBWOTDIWCEG-UHFFFAOYSA-N 1 0 178.235 1.216 40 0 ADABRO Cc1ncc(C)[n+]2c(C)csc12 1648617 342954166 /nfs/dbraw/zinc/95/41/66/342954166.db2.gz BARJDFRAVCZLKE-UHFFFAOYSA-N 1 0 179.268 1.807 40 0 ADABRO CC1(C)N[N+](=O)C1(C)C 1652853 342954384 /nfs/dbraw/zinc/95/43/84/342954384.db2.gz UDCUFMUYRZOCTR-UHFFFAOYSA-N 1 0 128.175 1.520 40 0 ADABRO C[NH+](C)CCNc1ccccn1 1656269 342954780 /nfs/dbraw/zinc/95/47/80/342954780.db2.gz PBPMFHCGVZTYHV-UHFFFAOYSA-N 1 0 165.240 1.055 40 0 in-vitro ADABRO C[N@@H+]1CCCC1(C)C 1657466 342954788 /nfs/dbraw/zinc/95/47/88/342954788.db2.gz STDJRYDBFFDKCR-UHFFFAOYSA-N 1 0 113.204 1.491 40 0 ADABRO C[N+]1=Cc2ccccc2CC1 1657480 342954797 /nfs/dbraw/zinc/95/47/97/342954797.db2.gz NTKNWIQLXDINRF-UHFFFAOYSA-N 1 0 146.213 1.304 40 0 ADABRO C[C@H]1CCC(C)(C)[N@@H+]1C 1657468 342954800 /nfs/dbraw/zinc/95/48/00/342954800.db2.gz RRUGJMDINLGOLO-ZETCQYMHSA-N 1 0 127.231 1.879 40 0 ADABRO CC(C)(C)C(=O)C[NH+]1CCCC1 1662134 342954860 /nfs/dbraw/zinc/95/48/60/342954860.db2.gz GQAFCTUVDNBFSC-UHFFFAOYSA-N 1 0 169.268 1.697 40 0 ADABRO C[C@H](O)C[n+]1cccc2ccccc21 1666244 342955551 /nfs/dbraw/zinc/95/55/51/342955551.db2.gz XAPJOMKHMMXMOD-JTQLQIEISA-N 1 0 188.250 1.508 40 0 ADABRO C[NH+]1CCCCCC1 1666121 342955607 /nfs/dbraw/zinc/95/56/07/342955607.db2.gz ZKUKXSWKWGHYKJ-UHFFFAOYSA-N 1 0 113.204 1.492 40 0 ADABRO O=C1CN(c2ccc(Cl)cc2)N=[O+]1 1668374 342955941 /nfs/dbraw/zinc/95/59/41/342955941.db2.gz VUXSBVYENPHXGE-UHFFFAOYSA-O 1 0 197.601 1.310 40 0 ADABRO C[C@H]1CCCCC[N@@H+]1CCO 1671170 342956382 /nfs/dbraw/zinc/95/63/82/342956382.db2.gz MTIGNBPIMWPYCE-VIFPVBQESA-N 1 0 157.257 1.243 40 0 ADABRO CCCCCC1=[NH+]CCN1CCO 1672813 342956441 /nfs/dbraw/zinc/95/64/41/342956441.db2.gz STRSYVHRUFRNCI-UHFFFAOYSA-N 1 0 184.283 1.273 40 0 ADABRO C[NH+](C)CCCc1cccnc1 1675435 342956826 /nfs/dbraw/zinc/95/68/26/342956826.db2.gz ZJINUQHUNJMQFN-UHFFFAOYSA-N 1 0 164.252 1.576 40 0 in-vitro ADABRO CCCCC[N@H+](C)CCO 1677414 342957099 /nfs/dbraw/zinc/95/70/99/342957099.db2.gz ANQIZYLISJEMTG-UHFFFAOYSA-N 1 0 145.246 1.101 40 0 ADABRO C[NH2+]CCOC(=O)c1ccccc1 1676935 342957230 /nfs/dbraw/zinc/95/72/30/342957230.db2.gz VYNUODAHYVPCCZ-UHFFFAOYSA-N 1 0 179.219 1.063 40 0 ADABRO CCCC[NH2+]C[C@@H](C)C(=O)OC 1679446 342957526 /nfs/dbraw/zinc/95/75/26/342957526.db2.gz XCJWRETXXFSHHL-MRVPVSSYSA-N 1 0 173.256 1.185 40 0 ADABRO C[N@H+](CCO)CCc1ccccc1 1676419 342957297 /nfs/dbraw/zinc/95/72/97/342957297.db2.gz FYWKBPCCHIZAOF-UHFFFAOYSA-N 1 0 179.263 1.153 40 0 ADABRO C[NH+](C)[C@H](CO)Cc1ccccc1 1677406 342957325 /nfs/dbraw/zinc/95/73/25/342957325.db2.gz WWJAUYRBYPFPDH-NSHDSACASA-N 1 0 179.263 1.152 40 0 ADABRO CC1(C)C[NH2+][C@H]([C@H]2CCC=CO2)O1 1678752 342957505 /nfs/dbraw/zinc/95/75/05/342957505.db2.gz NYAOFCQJVCBGHZ-BDAKNGLRSA-N 1 0 183.251 1.404 40 0 ADABRO CC1(C)C[NH2+][C@@H]([C@H]2CCC=CO2)O1 1678751 342957674 /nfs/dbraw/zinc/95/76/74/342957674.db2.gz NYAOFCQJVCBGHZ-RKDXNWHRSA-N 1 0 183.251 1.404 40 0 ADABRO CC1(C)C[NH2+][C@H]([C@@H]2CCC=CO2)O1 1678754 342957681 /nfs/dbraw/zinc/95/76/81/342957681.db2.gz NYAOFCQJVCBGHZ-IUCAKERBSA-N 1 0 183.251 1.404 40 0 ADABRO CC1=[NH+]CCN1CCc1ccccc1 1681374 342957934 /nfs/dbraw/zinc/95/79/34/342957934.db2.gz ZNODGOYICVRLSP-UHFFFAOYSA-N 1 0 188.274 1.963 40 0 ADABRO CC(C)[N@@H+]1[C@@H](C)[C@H]1C 1683035 342957943 /nfs/dbraw/zinc/95/79/43/342957943.db2.gz IQNNLDGDNXBCLT-DHBOJHSNSA-N 1 0 113.204 1.487 40 0 ADABRO CC1=C[NH2+]Nc2ccccc21 1683958 342958043 /nfs/dbraw/zinc/95/80/43/342958043.db2.gz BQLBFRBKWVKXRW-UHFFFAOYSA-N 1 0 146.193 1.978 40 0 ADABRO Cc1cc[n+](C)cc1C 1683597 342958071 /nfs/dbraw/zinc/95/80/71/342958071.db2.gz UQNCZIGEZJWPBO-UHFFFAOYSA-N 1 0 122.191 1.128 40 0 ADABRO CC(C)[NH+]1[C@H](C)[C@H]1C 1683036 342958093 /nfs/dbraw/zinc/95/80/93/342958093.db2.gz IQNNLDGDNXBCLT-RNFRBKRXSA-N 1 0 113.204 1.487 40 0 ADABRO CC(C)[NH+]1[C@@H](C)[C@@H]1C 1683037 342958130 /nfs/dbraw/zinc/95/81/30/342958130.db2.gz IQNNLDGDNXBCLT-BQBZGAKWSA-N 1 0 113.204 1.487 40 0 ADABRO CCCCC[NH2+]CCCCCO 1685558 342958383 /nfs/dbraw/zinc/95/83/83/342958383.db2.gz GOAOFYGMHCINGD-UHFFFAOYSA-N 1 0 173.300 1.929 40 0 ADABRO CCCC[NH2+]CCCCCO 1687988 342958830 /nfs/dbraw/zinc/95/88/30/342958830.db2.gz RCWNNXUYDVHNMG-UHFFFAOYSA-N 1 0 159.273 1.539 40 0 ADABRO CC1=C[C@@H]([NH3+])[C@H]2C[C@@H]1C2(C)C 1688925 342958856 /nfs/dbraw/zinc/95/88/56/342958856.db2.gz WCBDVODMMKPSOE-DJLDLDEBSA-N 1 0 151.253 1.936 40 0 ADABRO Cc1ccc(C)c(C(=O)CC[NH3+])c1 1690256 342958973 /nfs/dbraw/zinc/95/89/73/342958973.db2.gz YAFDRQXHNFBYNT-UHFFFAOYSA-N 1 0 177.247 1.835 40 0 ADABRO Cc1ccc(C(=O)CC[NH3+])cc1 1690255 342959125 /nfs/dbraw/zinc/95/91/25/342959125.db2.gz LDGRABXSOLPOHT-UHFFFAOYSA-N 1 0 163.220 1.527 40 0 ADABRO CC1C[C@H](C)[NH2+][C@H](C)C1 1693935 342959325 /nfs/dbraw/zinc/95/93/25/342959325.db2.gz GELXVDNNZSIRQA-IEESLHIDSA-N 1 0 127.231 1.783 40 0 ADABRO CC[C@H](O)C[NH2+]C1CCCCC1 1709097 342960959 /nfs/dbraw/zinc/96/09/59/342960959.db2.gz CVHZCKZWBGOIFJ-JTQLQIEISA-N 1 0 171.284 1.680 40 0 ADABRO C[N@H+]1C[C@H]2[C@H](O)[C@@H](C1)CC21CCC1 1706461 342960984 /nfs/dbraw/zinc/96/09/84/342960984.db2.gz FINKEIVAEZEAED-KXUCPTDWSA-N 1 0 181.279 1.099 40 0 ADABRO CCC(CC)[NH2+]C[C@@H](C)O 1716845 342961493 /nfs/dbraw/zinc/96/14/93/342961493.db2.gz MXXMAYLREDZPEU-SSDOTTSWSA-N 1 0 145.246 1.145 40 0 ADABRO CCCCC[C@H](C)[NH2+]C[C@@H](C)O 1716842 342961495 /nfs/dbraw/zinc/96/14/95/342961495.db2.gz FDYDOLKZSXBMNK-VHSXEESVSA-N 1 0 173.300 1.926 40 0 ADABRO CC1CCC([NH2+]C[C@H](C)O)CC1 1717279 342961529 /nfs/dbraw/zinc/96/15/29/342961529.db2.gz NLOWSQZDWNSIQK-KYHHOPLUSA-N 1 0 171.284 1.536 40 0 ADABRO CCC(CC)[NH2+][C@@H](C)CO 1716817 342961540 /nfs/dbraw/zinc/96/15/40/342961540.db2.gz IYDVAYRMELCUBA-ZETCQYMHSA-N 1 0 145.246 1.145 40 0 ADABRO Cc1c[n+](Cc2ccccc2)ccn1 1715703 342961564 /nfs/dbraw/zinc/96/15/64/342961564.db2.gz IZQZBQUDRYUWMJ-UHFFFAOYSA-N 1 0 185.250 1.726 40 0 ADABRO CCCCC[C@@]1(C)[NH2+]CCO1 1717266 342961611 /nfs/dbraw/zinc/96/16/11/342961611.db2.gz GBQREAWLWLLZMR-VIFPVBQESA-N 1 0 157.257 1.903 40 0 ADABRO CCCCC[C@@H](C)[NH2+]C[C@@H](C)O 1716841 342961591 /nfs/dbraw/zinc/96/15/91/342961591.db2.gz FDYDOLKZSXBMNK-NXEZZACHSA-N 1 0 173.300 1.926 40 0 ADABRO CCC(CC)[NH2+]CC(C)(C)O 1717258 342961601 /nfs/dbraw/zinc/96/16/01/342961601.db2.gz JAMTWECQCYOHND-UHFFFAOYSA-N 1 0 159.273 1.536 40 0 ADABRO C[C@H]1C[C@H]([NH2+]CCO)CC(C)(C)C1 1717271 342961627 /nfs/dbraw/zinc/96/16/27/342961627.db2.gz VWGCGVDEQCNKNZ-UWVGGRQHSA-N 1 0 185.311 1.783 40 0 ADABRO CCCC(CCC)[NH2+]C[C@@H](C)O 1717257 342961637 /nfs/dbraw/zinc/96/16/37/342961637.db2.gz GRCUVLBOWGRBIW-SECBINFHSA-N 1 0 173.300 1.926 40 0 ADABRO CCC(CC)[NH2+][C@@H](CC)CO 1716849 342961739 /nfs/dbraw/zinc/96/17/39/342961739.db2.gz SBJZNZLVWDKVLJ-VIFPVBQESA-N 1 0 159.273 1.536 40 0 ADABRO CCCCC[C@H](C)[NH2+]C[C@H](C)O 1716844 342961772 /nfs/dbraw/zinc/96/17/72/342961772.db2.gz FDYDOLKZSXBMNK-UWVGGRQHSA-N 1 0 173.300 1.926 40 0 ADABRO CC1CCC([NH2+]C[C@@H](C)O)CC1 1717278 342961758 /nfs/dbraw/zinc/96/17/58/342961758.db2.gz NLOWSQZDWNSIQK-HWOCKDDLSA-N 1 0 171.284 1.536 40 0 ADABRO CCCCC[C@@H](C)[NH2+]CCO 1716705 342961775 /nfs/dbraw/zinc/96/17/75/342961775.db2.gz ZUHVXOIVMQJHID-SECBINFHSA-N 1 0 159.273 1.537 40 0 ADABRO CCCCC[C@@H](C)[NH2+]C[C@H](C)O 1716843 342961821 /nfs/dbraw/zinc/96/18/21/342961821.db2.gz FDYDOLKZSXBMNK-ZJUUUORDSA-N 1 0 173.300 1.926 40 0 ADABRO C[NH+](C)C/C=C/COC(=O)C(C)(C)C 1719719 342961906 /nfs/dbraw/zinc/96/19/06/342961906.db2.gz CCSLQQDNKIIFJQ-VOTSOKGWSA-N 1 0 199.294 1.694 40 0 ADABRO C[NH2+]CCCCCOC 1720728 342961920 /nfs/dbraw/zinc/96/19/20/342961920.db2.gz BPZYTOVCVFNLRG-UHFFFAOYSA-N 1 0 131.219 1.023 40 0 ADABRO C[NH+](C)[C@@H]1CCCC[C@H](O)C1 1717431 342961959 /nfs/dbraw/zinc/96/19/59/342961959.db2.gz JDQGYVNCZXKAAY-BDAKNGLRSA-N 1 0 157.257 1.242 40 0 ADABRO C[NH+](C)C[C@@H]1OCCc2ccccc21 1718133 342961977 /nfs/dbraw/zinc/96/19/77/342961977.db2.gz HMKHRDJKNWYCGA-LBPRGKRZSA-N 1 0 191.274 1.862 40 0 ADABRO C[N@@H+]1CC[C@@](CO)(c2ccccc2)C1 1717958 342961984 /nfs/dbraw/zinc/96/19/84/342961984.db2.gz PALBVDPNNMHROC-GFCCVEGCSA-N 1 0 191.274 1.252 40 0 ADABRO C[NH2+]CCC(=O)C1CCC(OC)CC1 1720724 342962054 /nfs/dbraw/zinc/96/20/54/342962054.db2.gz UXLMEUBJUGLGRY-UHFFFAOYSA-N 1 0 199.294 1.370 40 0 ADABRO C[NH+](C)[C@H]1CCCC[C@@H](O)C1 1717428 342962159 /nfs/dbraw/zinc/96/21/59/342962159.db2.gz JDQGYVNCZXKAAY-DTWKUNHWSA-N 1 0 157.257 1.242 40 0 ADABRO C[NH+](C)Cc1ccccc1CCO 1724106 342962549 /nfs/dbraw/zinc/96/25/49/342962549.db2.gz GNXNEPUCWXANEW-UHFFFAOYSA-N 1 0 179.263 1.283 40 0 ADABRO C[N@@H+]1CCc2ccc(O)cc2C1 1727028 342962803 /nfs/dbraw/zinc/96/28/03/342962803.db2.gz ZGSNCXKJBYAIOL-UHFFFAOYSA-N 1 0 163.220 1.380 40 0 ADABRO Cc1n(C)cc[n+]1Cc1ccccc1 1734817 342963000 /nfs/dbraw/zinc/96/30/00/342963000.db2.gz HGIKIBHZIYNEKO-UHFFFAOYSA-N 1 0 187.266 1.669 40 0 ADABRO CCCCC(=O)OCC[NH+](C)C 1736023 342963370 /nfs/dbraw/zinc/96/33/70/342963370.db2.gz DPIKKTSTDVVXGM-UHFFFAOYSA-N 1 0 173.256 1.281 40 0 ADABRO CCCCCC(=O)OCC[NH+](C)C 1736025 342963551 /nfs/dbraw/zinc/96/35/51/342963551.db2.gz UVIKOFDLWXHASA-UHFFFAOYSA-N 1 0 187.283 1.672 40 0 ADABRO CC[C@H](C)[NH+](C)C 1845574 342964984 /nfs/dbraw/zinc/96/49/84/342964984.db2.gz USSPHSVODLAWSA-LURJTMIESA-N 1 0 101.193 1.347 40 0 ADABRO Cc1cc(-c2ccccc2)[n+](C)n1C 1852031 342965297 /nfs/dbraw/zinc/96/52/97/342965297.db2.gz BRYJEGDOYXLUHS-UHFFFAOYSA-N 1 0 187.266 1.825 40 0 ADABRO Cc1[nH+]cc2cnccn12 1872985 342965657 /nfs/dbraw/zinc/96/56/57/342965657.db2.gz KJBOJIQHGFCODW-UHFFFAOYSA-N 1 0 133.154 1.038 40 0 ADABRO Cc1ccc2c(C[NH3+])cc(=O)oc2c1 1997175 342966034 /nfs/dbraw/zinc/96/60/34/342966034.db2.gz OSCLDXKLEDQCJV-UHFFFAOYSA-N 1 0 189.214 1.560 40 0 ADABRO C[NH+](C)[C@H]1C=CCCC1 2022245 342967214 /nfs/dbraw/zinc/96/72/14/342967214.db2.gz DKZZSDHFSZUPAX-QMMMGPOBSA-N 1 0 125.215 1.657 40 0 ADABRO Cc1ccc(C2C[NH2+]C2)cc1 2029486 342967596 /nfs/dbraw/zinc/96/75/96/342967596.db2.gz BZYJWDPMIYLNOX-UHFFFAOYSA-N 1 0 147.221 1.682 40 0 ADABRO CC(C)[C@@H]1[NH2+]C(C)(C)CO1 2036183 342967777 /nfs/dbraw/zinc/96/77/77/342967777.db2.gz AJUVIDCYJNFQEF-SSDOTTSWSA-N 1 0 143.230 1.367 40 0 ADABRO C[C@H]1C[N@H+](CCO)C(C)(C)C1 2042078 342968967 /nfs/dbraw/zinc/96/89/67/342968967.db2.gz KAOXQIWIHBJCRA-MRVPVSSYSA-N 1 0 157.257 1.099 40 0 ADABRO CC(C)[NH2+]C[C@H](O)c1ccc(O)cc1 2040371 342968629 /nfs/dbraw/zinc/96/86/29/342968629.db2.gz MPCPSVWSWKWJLO-NSHDSACASA-N 1 0 195.262 1.424 40 0 in-man ADABRO CCCC[N@H+](C)C[C@H](C)O 2041883 342969060 /nfs/dbraw/zinc/96/90/60/342969060.db2.gz XWGCFIRSVPQIEJ-QMMMGPOBSA-N 1 0 145.246 1.099 40 0 ADABRO C[NH+](C)[C@@H](CO)Cc1ccccc1 2045317 342969252 /nfs/dbraw/zinc/96/92/52/342969252.db2.gz WWJAUYRBYPFPDH-LLVKDONJSA-N 1 0 179.263 1.152 40 0 ADABRO CC[C@H](C)[NH2+]CCCCCO 2044535 342969365 /nfs/dbraw/zinc/96/93/65/342969365.db2.gz BGEVWGPSWDXWJF-VIFPVBQESA-N 1 0 159.273 1.537 40 0 ADABRO CCCC[NH2+]C[C@H](C)C(=O)OC 2044955 342969412 /nfs/dbraw/zinc/96/94/12/342969412.db2.gz XCJWRETXXFSHHL-QMMMGPOBSA-N 1 0 173.256 1.185 40 0 ADABRO C[C@H]1NC(=[NH2+])O[C@H]1c1ccccc1 2383173 342971966 /nfs/dbraw/zinc/97/19/66/342971966.db2.gz LJQBMYDFWFGESC-VXNVDRBHSA-N 1 0 176.219 1.461 40 0 in-man ADABRO CC1=C[N+](=O)C2(CCCCC2)N1 2512547 342973186 /nfs/dbraw/zinc/97/31/86/342973186.db2.gz VEIXVIQKQYNJKR-UHFFFAOYSA-N 1 0 166.224 1.702 40 0 ADABRO CC1(C)NC(c2ccccc2)=C[N+]1=O 2512309 342973374 /nfs/dbraw/zinc/97/33/74/342973374.db2.gz MGZHFNJKNFACFZ-UHFFFAOYSA-N 1 0 188.230 1.807 40 0 ADABRO Cc1ccc([C@H]([NH3+])CCO)c(C)c1 2530241 342974562 /nfs/dbraw/zinc/97/45/62/342974562.db2.gz MFLKFBSZRHOLCB-LLVKDONJSA-N 1 0 179.263 1.686 40 0 ADABRO C[C@]12CO[C@]3(C[NH3+])C[C@H]1CC[C@]23C 2532894 342974955 /nfs/dbraw/zinc/97/49/55/342974955.db2.gz QTXRYCJXYYDABD-YTWAJWBKSA-N 1 0 181.279 1.540 40 0 ADABRO Cc1cc(N)ccc1C[NH3+] 2573847 342977947 /nfs/dbraw/zinc/97/79/47/342977947.db2.gz AFGYVMDWBLABIW-UHFFFAOYSA-N 1 0 136.198 1.036 40 0 ADABRO CCCCOCCOCC[NH+](C)C 2572944 342977970 /nfs/dbraw/zinc/97/79/70/342977970.db2.gz MHLNAHUEAIMIAO-UHFFFAOYSA-N 1 0 189.299 1.381 40 0 ADABRO CCCC[NH2+]CCOCC 2572897 342978096 /nfs/dbraw/zinc/97/80/96/342978096.db2.gz XVJLXAOFCWJOCT-UHFFFAOYSA-N 1 0 145.246 1.413 40 0 ADABRO CCC(=O)OC1CC[NH+](C)CC1 2583794 342978966 /nfs/dbraw/zinc/97/89/66/342978966.db2.gz OVQSLAXVKJVHJO-UHFFFAOYSA-N 1 0 171.240 1.034 40 0 ADABRO CCc1n[n+]2c(C)c(C)cnc2s1 3190870 342981744 /nfs/dbraw/zinc/98/17/44/342981744.db2.gz MAIVVTGICXSIRH-UHFFFAOYSA-N 1 0 194.283 1.456 40 0 ADABRO Cc1cc2c(cc1C)OC[C@H]([NH3+])C2 3602777 342982427 /nfs/dbraw/zinc/98/24/27/342982427.db2.gz YHRWZQRLMPIQBX-SNVBAGLBSA-N 1 0 177.247 1.566 40 0 ADABRO Cc1cc2c(cc1C)OC[C@@H]([NH3+])C2 3602776 342982461 /nfs/dbraw/zinc/98/24/61/342982461.db2.gz YHRWZQRLMPIQBX-JTQLQIEISA-N 1 0 177.247 1.566 40 0 ADABRO C[n+]1nc(C(C)(C)C)cs1 3844456 342984570 /nfs/dbraw/zinc/98/45/70/342984570.db2.gz QANRXSZPBLOWPV-UHFFFAOYSA-N 1 0 157.262 1.265 40 0 ADABRO Cn1n[s+]cc1C(C)(C)C 3844534 342984678 /nfs/dbraw/zinc/98/46/78/342984678.db2.gz RHUXZNBBGNRXRF-UHFFFAOYSA-N 1 0 157.262 1.265 40 0 ADABRO Cc1cc2c(c(C)c1O)CC[N@@H+](C)C2 3847401 342984877 /nfs/dbraw/zinc/98/48/77/342984877.db2.gz HRIJUIVWWWFVTR-UHFFFAOYSA-N 1 0 191.274 1.997 40 0 ADABRO CC(C)[N@@H+]1[C@H]2CC[C@@H]1CC(O)C2 4100369 342987514 /nfs/dbraw/zinc/98/75/14/342987514.db2.gz YYDQYSQZIUSKFN-ULKQDVFKSA-N 1 0 169.268 1.383 40 0 ADABRO CC[C@@]1(O)C[C@@H](C)[N@H+](C)C[C@@H]1C 4141684 342987999 /nfs/dbraw/zinc/98/79/99/342987999.db2.gz XEOCATJPKSQIPI-IVZWLZJFSA-N 1 0 171.284 1.488 40 0 ADABRO CCc1cccc(OCC[NH3+])c1 4227462 342988981 /nfs/dbraw/zinc/98/89/81/342988981.db2.gz VIZNJHJKVWAVCH-UHFFFAOYSA-N 1 0 165.236 1.587 40 0 ADABRO Cc1cc(C)c(C)c(OCC[NH3+])c1 4227444 342989071 /nfs/dbraw/zinc/98/90/71/342989071.db2.gz DHLGYELAUGGYKQ-UHFFFAOYSA-N 1 0 179.263 1.949 40 0 ADABRO CCn1ccnc1C[NH2+]C(C)C 4243953 342989240 /nfs/dbraw/zinc/98/92/40/342989240.db2.gz WEWRAAGPPVSTBD-UHFFFAOYSA-N 1 0 167.256 1.401 40 0 ADABRO C[C@H]1CC[C@@](C)(C(=O)C[NH3+])C1(C)C 4266805 342989738 /nfs/dbraw/zinc/98/97/38/342989738.db2.gz OGAFHDGHCPUPID-KWQFWETISA-N 1 0 183.295 1.977 40 0 ADABRO C[C@H]1CC[C@](C)(C(=O)C[NH3+])C1(C)C 4266808 342989836 /nfs/dbraw/zinc/98/98/36/342989836.db2.gz OGAFHDGHCPUPID-GZMMTYOYSA-N 1 0 183.295 1.977 40 0 ADABRO CC1=C[C@@H](C)[C@H](C[NH2+]CCO)[C@H](C)C1 4365704 342990995 /nfs/dbraw/zinc/99/09/95/342990995.db2.gz VOAIBLFABWQTSQ-UTUOFQBUSA-N 1 0 197.322 1.807 40 0 ADABRO CC1=C[C@@H](C)[C@H](C[NH2+]CCO)[C@@H](C)C1 4365709 342990997 /nfs/dbraw/zinc/99/09/97/342990997.db2.gz VOAIBLFABWQTSQ-WOPDTQHZSA-N 1 0 197.322 1.807 40 0 ADABRO CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2[NH3+] 4404031 342991289 /nfs/dbraw/zinc/99/12/89/342991289.db2.gz FWTBFTMMDUJGSW-XSSZXYGBSA-N 1 0 167.252 1.339 40 0 ADABRO CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2[NH3+] 4404030 342991506 /nfs/dbraw/zinc/99/15/06/342991506.db2.gz FWTBFTMMDUJGSW-NYNCVSEMSA-N 1 0 167.252 1.339 40 0 ADABRO C[C@@]12CCC(=O)N1[C@@H]1CCCC[C@@H]1[NH2+]2 4488653 342991678 /nfs/dbraw/zinc/99/16/78/342991678.db2.gz QVZRIYOVGFHMGY-NGZCFLSTSA-N 1 0 194.278 1.239 40 0 ADABRO CSC(=[NH2+])/C=C/N(C)C 4474445 342991857 /nfs/dbraw/zinc/99/18/57/342991857.db2.gz AVNSRQDLEGINFH-DBYMJTHYSA-N 1 0 144.243 1.402 40 0 ADABRO C[C@@]12CCC(=O)N1[C@H]1CCCC[C@@H]1[NH2+]2 4488655 342992058 /nfs/dbraw/zinc/99/20/58/342992058.db2.gz QVZRIYOVGFHMGY-QXEWZRGKSA-N 1 0 194.278 1.239 40 0 ADABRO Cc1ccc(N2N=[S+]CC2=O)cc1 4501951 342992362 /nfs/dbraw/zinc/99/23/62/342992362.db2.gz NQHKNMTTYKURAT-UHFFFAOYSA-O 1 0 193.251 1.434 40 0 ADABRO CC[C@H]1[C@H](C)C[NH2+][C@@H]1C 4582432 342993023 /nfs/dbraw/zinc/99/30/23/342993023.db2.gz GTDYINNWQOHUAH-PRJMDXOYSA-N 1 0 127.231 1.640 40 0 ADABRO CC[C@H]1[C@@H](C)C[NH2+][C@@H]1C 4582434 342993188 /nfs/dbraw/zinc/99/31/88/342993188.db2.gz GTDYINNWQOHUAH-RNJXMRFFSA-N 1 0 127.231 1.640 40 0 ADABRO CC1=C[C@H]([NH3+])[C@H]2C[C@@H]1C2(C)C 4726997 342994526 /nfs/dbraw/zinc/99/45/26/342994526.db2.gz WCBDVODMMKPSOE-YIZRAAEISA-N 1 0 151.253 1.936 40 0 ADABRO CC(C)NC1=[NH+]CCCCC1 4753481 342994846 /nfs/dbraw/zinc/99/48/46/342994846.db2.gz LMAPEKNCCRZTAY-UHFFFAOYSA-N 1 0 154.257 1.957 40 0 ADABRO C[N@@H+]1C[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1 4769249 342995054 /nfs/dbraw/zinc/99/50/54/342995054.db2.gz OAVLLIKEQACSRY-YNFQOJQRSA-N 1 0 149.237 1.370 40 0 ADABRO C[N@@H+]1C[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1 4769250 342995334 /nfs/dbraw/zinc/99/53/34/342995334.db2.gz OAVLLIKEQACSRY-JXUBOQSCSA-N 1 0 149.237 1.370 40 0 ADABRO C[NH+](C)C[C@@H]1CCCCC12OCCO2 4802008 342995553 /nfs/dbraw/zinc/99/55/53/342995553.db2.gz XTCJUVWMRNKLCA-JTQLQIEISA-N 1 0 199.294 1.481 40 0 ADABRO C[C@H]1CCC[N@H+](CCO)CC1 4792433 342995640 /nfs/dbraw/zinc/99/56/40/342995640.db2.gz BCAMLAVAXBMOSR-VIFPVBQESA-N 1 0 157.257 1.101 40 0 ADABRO C[C@H]1C[C@H](O)[C@H](C[NH+](C)C)C(C)(C)C1 4802025 342995766 /nfs/dbraw/zinc/99/57/66/342995766.db2.gz DRNVSURULMLJHC-DCAQKATOSA-N 1 0 199.338 1.981 40 0 ADABRO C[NH+](C)CCC(=O)[C@@H]1CCCS1 4802003 342995768 /nfs/dbraw/zinc/99/57/68/342995768.db2.gz QOCNROZQRPPTIW-VIFPVBQESA-N 1 0 187.308 1.403 40 0 ADABRO C[C@H]1C[C@@H](O)[C@H](C[NH+](C)C)C(C)(C)C1 4802028 342995810 /nfs/dbraw/zinc/99/58/10/342995810.db2.gz DRNVSURULMLJHC-GARJFASQSA-N 1 0 199.338 1.981 40 0 ADABRO C[NH2+]CC(=O)c1ccc(Cl)cc1 4834850 342996192 /nfs/dbraw/zinc/99/61/92/342996192.db2.gz HUXNDCBFXVPCEB-UHFFFAOYSA-N 1 0 183.638 1.742 40 0 ADABRO C[NH+](C)C[C@@]1(CO)CC=CCC1 4962504 342996947 /nfs/dbraw/zinc/99/69/47/342996947.db2.gz YSWZIUCVJONJSV-SNVBAGLBSA-N 1 0 169.268 1.267 40 0 ADABRO C[NH+](C)C[C@@H]1Cc2ccsc2C1=O 4934685 342997032 /nfs/dbraw/zinc/99/70/32/342997032.db2.gz CEPKIOMFHWCQDB-QMMMGPOBSA-N 1 0 195.287 1.665 40 0 ADABRO C[C@H]1C[C@H]1C([NH3+])[C@H]1C[C@H]1C 4974534 342997350 /nfs/dbraw/zinc/99/73/50/342997350.db2.gz CFHANYUQWLIZQR-ASJMJZICSA-N 1 0 139.242 1.626 40 0 ADABRO C[C@H]1C[C@@H]1C([NH3+])[C@@H]1C[C@@H]1C 4974535 342997359 /nfs/dbraw/zinc/99/73/59/342997359.db2.gz CFHANYUQWLIZQR-WAJPZODZSA-N 1 0 139.242 1.626 40 0 ADABRO C[C@H]1C[C@H]1C([NH3+])[C@@H]1C[C@H]1C 4974536 342997364 /nfs/dbraw/zinc/99/73/64/342997364.db2.gz CFHANYUQWLIZQR-NEIVSKJXSA-N 1 0 139.242 1.626 40 0 ADABRO CCCC[NH2+]C[C@@H]1CCCO1 4974338 342997390 /nfs/dbraw/zinc/99/73/90/342997390.db2.gz YKUOFUJTZXBNMD-VIFPVBQESA-N 1 0 157.257 1.555 40 0 ADABRO C[NH+](C)[C@H]1CCCC/C=C\C(=O)NC1 4973199 342997438 /nfs/dbraw/zinc/99/74/38/342997438.db2.gz BMTGLNIPZKSQPM-ZEBCKKTISA-N 1 0 196.294 1.163 40 0 ADABRO C[NH+](C)C[C@H]1OCCc2ccccc21 4962692 342997559 /nfs/dbraw/zinc/99/75/59/342997559.db2.gz HMKHRDJKNWYCGA-GFCCVEGCSA-N 1 0 191.274 1.862 40 0 ADABRO Cc1nn([C@H](C)C[NH3+])c(C)c1C 4992781 342997822 /nfs/dbraw/zinc/99/78/22/342997822.db2.gz NURZZGIBYZUVBI-ZCFIWIBFSA-N 1 0 167.256 1.328 40 0 ADABRO Cc1nn([C@@H](C)C[NH3+])c(C)c1C 4992780 342997840 /nfs/dbraw/zinc/99/78/40/342997840.db2.gz NURZZGIBYZUVBI-LURJTMIESA-N 1 0 167.256 1.328 40 0 ADABRO CC[N+]1=C(C)CC(C)(C)C1 5003726 342997917 /nfs/dbraw/zinc/99/79/17/342997917.db2.gz NNICCCXSHMTOPV-UHFFFAOYSA-N 1 0 140.250 1.910 40 0 ADABRO C[NH+](C)C1CCCC(O)CCC1 5031425 342998242 /nfs/dbraw/zinc/99/82/42/342998242.db2.gz XPGZSMYISXXTPQ-UHFFFAOYSA-N 1 0 171.284 1.632 40 0 ADABRO C[NH+](C)CCNC(=O)c1cccs1 5027232 342998259 /nfs/dbraw/zinc/99/82/59/342998259.db2.gz KUWSFPWCYLAHGU-UHFFFAOYSA-N 1 0 198.291 1.040 40 0 ADABRO C[C@@]1([NH3+])C[C@H]2CC[C@@H]1C2 5046178 342998350 /nfs/dbraw/zinc/99/83/50/342998350.db2.gz IYVFVRRYHCTISQ-XLPZGREQSA-N 1 0 125.215 1.524 40 0 ADABRO C[C@H]1[C@@H]([NH3+])[C@H]2CC[C@@H]1C2 5046174 342998428 /nfs/dbraw/zinc/99/84/28/342998428.db2.gz KMDRRACZYZVIAV-OOJXKGFFSA-N 1 0 125.215 1.380 40 0 ADABRO C[C@H]1C[C@@H]([NH2+]CCO)CC(C)(C)C1 5084710 342998550 /nfs/dbraw/zinc/99/85/50/342998550.db2.gz VWGCGVDEQCNKNZ-VHSXEESVSA-N 1 0 185.311 1.783 40 0 ADABRO CCC[NH2+]CCC(=O)OC(C)(C)C 5066442 342998787 /nfs/dbraw/zinc/99/87/87/342998787.db2.gz VQGUHQKNRANHRQ-UHFFFAOYSA-N 1 0 187.283 1.718 40 0 ADABRO CC[C@@H]1COC(CC)(CC)[NH2+]1 5082932 342998806 /nfs/dbraw/zinc/99/88/06/342998806.db2.gz PUEKHJIFVZMRKA-MRVPVSSYSA-N 1 0 157.257 1.901 40 0 ADABRO C[NH2+]CCC1=CCCC(=O)C1 5067180 342998829 /nfs/dbraw/zinc/99/88/29/342998829.db2.gz KWVYUNUGZSNWGY-UHFFFAOYSA-N 1 0 153.225 1.275 40 0 ADABRO CC1=[N+](C)C(C)(C)C[C@@H](C)O1 5105504 342998849 /nfs/dbraw/zinc/99/88/49/342998849.db2.gz OVEPGDSKRPNPHA-SSDOTTSWSA-N 1 0 156.249 1.635 40 0 ADABRO CC(C)[NH2+]CCC(=O)OC(C)(C)C 5066438 342998861 /nfs/dbraw/zinc/99/88/61/342998861.db2.gz IZQPJSKNBSULAJ-UHFFFAOYSA-N 1 0 187.283 1.716 40 0 in-vitro ADABRO CC(C)=C[NH+]1CCC1 5159026 342999255 /nfs/dbraw/zinc/99/92/55/342999255.db2.gz MAQZILNLVNBMOU-UHFFFAOYSA-N 1 0 111.188 1.616 40 0 ADABRO C[C@H]1CCC[C@@H](C[C@@H](C)O)[NH2+]1 5180990 342999446 /nfs/dbraw/zinc/99/94/46/342999446.db2.gz DVJHWTLBEYCZJZ-YIZRAAEISA-N 1 0 157.257 1.288 40 0 ADABRO C[C@H]1CCC[C@H](C[C@@H](C)O)[NH2+]1 5180987 342999614 /nfs/dbraw/zinc/99/96/14/342999614.db2.gz DVJHWTLBEYCZJZ-DJLDLDEBSA-N 1 0 157.257 1.288 40 0 ADABRO CC1[N+](=O)C(C)(C)N(N=O)C1(C)C 5192022 342999920 /nfs/dbraw/zinc/99/99/20/342999920.db2.gz MTRGVDONQNKDSM-UHFFFAOYSA-N 1 0 185.227 1.469 40 0 ADABRO C[NH+](C)[C@@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C 5304590 343000774 /nfs/dbraw/zinc/00/07/74/343000774.db2.gz ZDEYHASQASZDRQ-BFLSOPEQSA-N 1 0 197.322 1.734 40 0 in-vitro ADABRO CC1=[NH+][C@H]2CCC[C@H]2N1C 5416649 343002075 /nfs/dbraw/zinc/00/20/75/343002075.db2.gz CSSPLTIHTGXHLL-JGVFFNPUSA-N 1 0 138.214 1.271 40 0 ADABRO CN(C)C1=[NH+]C(C)(C)CS1 5415164 343002132 /nfs/dbraw/zinc/00/21/32/343002132.db2.gz IYMSWGBPOYDYCI-UHFFFAOYSA-N 1 0 158.270 1.429 40 0 ADABRO CC1=[NH+][C@@H]2CCC[C@H]2N1C 5416636 343002329 /nfs/dbraw/zinc/00/23/29/343002329.db2.gz CSSPLTIHTGXHLL-HTQZYQBOSA-N 1 0 138.214 1.271 40 0 ADABRO CCCC[NH2+]CCOCCOCC 5419898 343002378 /nfs/dbraw/zinc/00/23/78/343002378.db2.gz SZNLVFFNXJKSOB-UHFFFAOYSA-N 1 0 189.299 1.429 40 0 ADABRO CCCN1C(N(C)C)=[NH+][C@H]2CCC[C@@H]21 5430841 343002558 /nfs/dbraw/zinc/00/25/58/343002558.db2.gz DBPXTHQRYLFXGX-UWVGGRQHSA-N 1 0 195.310 1.551 40 0 ADABRO CCCN1C(N(C)C)=[NH+][C@H]2CCC[C@H]21 5430823 343002639 /nfs/dbraw/zinc/00/26/39/343002639.db2.gz DBPXTHQRYLFXGX-VHSXEESVSA-N 1 0 195.310 1.551 40 0 ADABRO CCCN1C(N(C)C)=[NH+][C@@H]2CCC[C@H]21 5430827 343002652 /nfs/dbraw/zinc/00/26/52/343002652.db2.gz DBPXTHQRYLFXGX-NXEZZACHSA-N 1 0 195.310 1.551 40 0 ADABRO CC[C@H]1CSC(N(C)C)=[NH+]1 5469079 343003350 /nfs/dbraw/zinc/00/33/50/343003350.db2.gz XUDSJTHNRKMXBF-LURJTMIESA-N 1 0 158.270 1.429 40 0 ADABRO CCC(CC)[NH2+][C@H](C)CO 5498152 343003810 /nfs/dbraw/zinc/00/38/10/343003810.db2.gz IYDVAYRMELCUBA-SSDOTTSWSA-N 1 0 145.246 1.145 40 0 ADABRO CC1=C[C@@H](C)C[N@H+](C)C1 5521603 343004284 /nfs/dbraw/zinc/00/42/84/343004284.db2.gz SJOIOJYHXCNUOQ-SSDOTTSWSA-N 1 0 125.215 1.514 40 0 ADABRO C[C@H]1Cc2[nH]ccc2[C@@H](C)[NH2+]1 5529645 343004574 /nfs/dbraw/zinc/00/45/74/343004574.db2.gz VBRXYQZHTNSMQG-NKWVEPMBSA-N 1 0 150.225 1.610 40 0 ADABRO C[NH+](C)CC1CCCC1 5524964 343004676 /nfs/dbraw/zinc/00/46/76/343004676.db2.gz AETNQUMSLCTSHB-UHFFFAOYSA-N 1 0 127.231 1.738 40 0 ADABRO C[C@H]1Cc2[nH]ccc2[C@H](C)[NH2+]1 5529644 343004700 /nfs/dbraw/zinc/00/47/00/343004700.db2.gz VBRXYQZHTNSMQG-BQBZGAKWSA-N 1 0 150.225 1.610 40 0 ADABRO C[C@H]1CSC(N(C)C)=[NH+]1 5534201 343004755 /nfs/dbraw/zinc/00/47/55/343004755.db2.gz NAUHWJYUCJXLMI-YFKPBYRVSA-N 1 0 144.243 1.039 40 0 ADABRO C[N@@H+]1CC=C(c2ccccc2)[C@H](O)C1 5551296 343004930 /nfs/dbraw/zinc/00/49/30/343004930.db2.gz AVCMIJQFJSCKIX-GFCCVEGCSA-N 1 0 189.258 1.376 40 0 ADABRO CCCC[C@H]1CN1C(=[NH2+])OCC 5552067 343005051 /nfs/dbraw/zinc/00/50/51/343005051.db2.gz CMAPMNUJCKUAAC-YMNIQAILSA-N 1 0 170.256 1.832 40 0 ADABRO C[NH+](C)C[C@H]1CCCC12OCCO2 5599718 343005444 /nfs/dbraw/zinc/00/54/44/343005444.db2.gz FXBMDHWZBNGLRH-SECBINFHSA-N 1 0 185.267 1.091 40 0 ADABRO C[C@]12CCCC[N@@H+]1CCC[C@@H]2CO 5677713 343006240 /nfs/dbraw/zinc/00/62/40/343006240.db2.gz WVDUAOYJLFVEMW-GHMZBOCLSA-N 1 0 183.295 1.633 40 0 ADABRO C[C@H]1CC[N+](=O)C1(C)C 5664840 343006293 /nfs/dbraw/zinc/00/62/93/343006293.db2.gz XOCLGRDUBIMBFR-LURJTMIESA-N 1 0 127.187 1.386 40 0 ADABRO C[C@@]12CCCC[N@@H+]1CCC[C@@H]2CO 5677134 343006327 /nfs/dbraw/zinc/00/63/27/343006327.db2.gz WVDUAOYJLFVEMW-MNOVXSKESA-N 1 0 183.295 1.633 40 0 ADABRO C[NH+](C)CCCNC(=O)C(C)(C)C 5726543 343007227 /nfs/dbraw/zinc/00/72/27/343007227.db2.gz XKAXTCKWCPIOFO-UHFFFAOYSA-N 1 0 186.299 1.100 40 0 ADABRO CCCCCC[C@H](O)C[NH3+] 5782858 343008163 /nfs/dbraw/zinc/00/81/63/343008163.db2.gz MPGVRLGIUWFEPA-QMMMGPOBSA-N 1 0 145.246 1.276 40 0 ADABRO Cc1cccc2c1O[C@@H](C[NH3+])C2 5782718 343008210 /nfs/dbraw/zinc/00/82/10/343008210.db2.gz JCFLCCBVFAILMI-SECBINFHSA-N 1 0 163.220 1.257 40 0 ADABRO CCCCC[C@](C)(O)C1=[NH+]CCN1 5783329 343008223 /nfs/dbraw/zinc/00/82/23/343008223.db2.gz KKCQSQKLENMSBY-JTQLQIEISA-N 1 0 184.283 1.319 40 0 ADABRO CCCC[C@@H]1CN1C(=[NH2+])OCC 5784394 343008230 /nfs/dbraw/zinc/00/82/30/343008230.db2.gz CMAPMNUJCKUAAC-RZZZFEHKSA-N 1 0 170.256 1.832 40 0 ADABRO CC12CC[NH+](CC1)CC2 5766004 343008302 /nfs/dbraw/zinc/00/83/02/343008302.db2.gz DLHGEIMBTIHQGR-UHFFFAOYSA-N 1 0 125.215 1.492 40 0 ADABRO Cc1cccc2c1O[C@H](C[NH3+])C2 5782710 343008440 /nfs/dbraw/zinc/00/84/40/343008440.db2.gz JCFLCCBVFAILMI-VIFPVBQESA-N 1 0 163.220 1.257 40 0 ADABRO Cc1cc(C[NH+]2CCCCC2)on1 5793351 343008608 /nfs/dbraw/zinc/00/86/08/343008608.db2.gz VSUPGTIEPBNHHU-UHFFFAOYSA-N 1 0 180.251 1.969 40 0 ADABRO Cc1cc(C)n(CC[NH3+])c1 5793196 343008680 /nfs/dbraw/zinc/00/86/80/343008680.db2.gz UQJVBLICJXIOED-UHFFFAOYSA-N 1 0 138.214 1.064 40 0 ADABRO CCC12CC[NH+](CC1)CC2 5819494 343008719 /nfs/dbraw/zinc/00/87/19/343008719.db2.gz ZLPCABMSTVWUGB-UHFFFAOYSA-N 1 0 139.242 1.882 40 0 ADABRO CCc1ccc(C[NH2+]C[C@H](C)O)cc1 5908632 343009530 /nfs/dbraw/zinc/00/95/30/343009530.db2.gz UZTLBZKFGXZANE-JTQLQIEISA-N 1 0 193.290 1.719 40 0 ADABRO CCc1ccc(C[NH2+]C[C@@H](C)O)cc1 5908630 343009667 /nfs/dbraw/zinc/00/96/67/343009667.db2.gz UZTLBZKFGXZANE-SNVBAGLBSA-N 1 0 193.290 1.719 40 0 ADABRO CCCC(=O)[C@@H]([NH3+])Cc1ccccc1 5972845 343010897 /nfs/dbraw/zinc/01/08/97/343010897.db2.gz WZFLIFKDQLKXGH-NSHDSACASA-N 1 0 191.274 1.926 40 0 ADABRO CCCCCC[C@H]([NH3+])C(C)=O 5973077 343010971 /nfs/dbraw/zinc/01/09/71/343010971.db2.gz LAXBEPYQJYRZIH-VIFPVBQESA-N 1 0 157.257 1.873 40 0 ADABRO CCCC(=O)[C@H]([NH3+])CC(C)C 5972837 343010986 /nfs/dbraw/zinc/01/09/86/343010986.db2.gz QJEIJLPKUZGKNY-MRVPVSSYSA-N 1 0 157.257 1.729 40 0 ADABRO C[NH2+]CCC[C@H](O)c1cccnc1 6027139 343011535 /nfs/dbraw/zinc/01/15/35/343011535.db2.gz HGDXAKRZPVKQSZ-JTQLQIEISA-N 1 0 180.251 1.115 40 0 in-vitro ADABRO Cc1cc(O)cc(C)c1OC[C@H](C)[NH3+] 6070006 343012248 /nfs/dbraw/zinc/01/22/48/343012248.db2.gz YWOSWRCXWBDSRQ-VIFPVBQESA-N 1 0 195.262 1.735 40 0 world ADABRO Cn1cccc1C[NH+](C)C 6072427 343012767 /nfs/dbraw/zinc/01/27/67/343012767.db2.gz AQVCJKMGVKNXCB-UHFFFAOYSA-N 1 0 138.214 1.087 40 0 ADABRO CC[C@@H](O)C[NH2+]C1CCCCC1 6412428 343014084 /nfs/dbraw/zinc/01/40/84/343014084.db2.gz CVHZCKZWBGOIFJ-SNVBAGLBSA-N 1 0 171.284 1.680 40 0 ADABRO CC[C@H](C)SC(N)=[NH2+] 6412322 343014368 /nfs/dbraw/zinc/01/43/68/343014368.db2.gz KNHNBKNSSNHIIW-BYPYZUCNSA-N 1 0 132.232 1.412 40 0 ADABRO C[NH2+]CCCc1cccs1 6481790 343014798 /nfs/dbraw/zinc/01/47/98/343014798.db2.gz UNUUERBHCKDOEI-UHFFFAOYSA-N 1 0 155.266 1.900 40 0 ADABRO C[C@H](CO)[NH+]1CCCCCC1 6491847 343015007 /nfs/dbraw/zinc/01/50/07/343015007.db2.gz DMVURVSECUGKHN-SECBINFHSA-N 1 0 157.257 1.243 40 0 ADABRO C[C@]12C[NH2+][C@]3(CO)C[C@H]1CC[C@]23C 6721408 343016036 /nfs/dbraw/zinc/01/60/36/343016036.db2.gz ZMSXCDRTNNVSSX-YTWAJWBKSA-N 1 0 181.279 1.147 40 0 ADABRO CC1=C[C@H]2[C@H](N=C1)C1CC[NH+]2CC1 6755495 343016401 /nfs/dbraw/zinc/01/64/01/343016401.db2.gz INAYCRVGTVBHBY-WDEREUQCSA-N 1 0 176.263 1.480 40 0 ADABRO CC1=C[C@@H]2[C@@H](N=C1)C1CC[NH+]2CC1 6755487 343016481 /nfs/dbraw/zinc/01/64/81/343016481.db2.gz INAYCRVGTVBHBY-MNOVXSKESA-N 1 0 176.263 1.480 40 0 ADABRO CC1=C[C@@H]2[C@H](N=C1)C1CC[NH+]2CC1 6755484 343016503 /nfs/dbraw/zinc/01/65/03/343016503.db2.gz INAYCRVGTVBHBY-GHMZBOCLSA-N 1 0 176.263 1.480 40 0 ADABRO CCC[NH2+]Cc1ccc2c(c1)OCO2 7262397 343017293 /nfs/dbraw/zinc/01/72/93/343017293.db2.gz XPENBYOVFCHIHM-UHFFFAOYSA-N 1 0 193.246 1.915 40 0 ADABRO CC(C)[NH2+]C[C@@H](O)COC(C)(C)C 7636319 343017545 /nfs/dbraw/zinc/01/75/45/343017545.db2.gz RQVBJQASVOZVLR-SECBINFHSA-N 1 0 189.299 1.160 40 0 ADABRO CCCCC[NH2+]C1CCN(C)CC1 7261208 343017405 /nfs/dbraw/zinc/01/74/05/343017405.db2.gz MBYMNQSOMQWNCN-UHFFFAOYSA-N 1 0 184.327 1.860 40 0 ADABRO CC(C)[NH2+]C[C@H](O)COC(C)(C)C 7636318 343017620 /nfs/dbraw/zinc/01/76/20/343017620.db2.gz RQVBJQASVOZVLR-VIFPVBQESA-N 1 0 189.299 1.160 40 0 ADABRO C[C@H](O)C[NH2+]Cc1ccsc1 7524996 343017838 /nfs/dbraw/zinc/01/78/38/343017838.db2.gz BYPIMGZLSKQIJM-ZETCQYMHSA-N 1 0 171.265 1.219 40 0 ADABRO CC[C@H](C)[NH2+]Cc1cccn1C 8326796 343018081 /nfs/dbraw/zinc/01/80/81/343018081.db2.gz OMDPUAFQICCZTB-VIFPVBQESA-N 1 0 166.268 1.913 40 0 ADABRO CCc1ccc(C[NH2+]CCO)cc1 8337985 343018156 /nfs/dbraw/zinc/01/81/56/343018156.db2.gz SLLKDKSIMQLGCU-UHFFFAOYSA-N 1 0 179.263 1.331 40 0 ADABRO C[NH2+]CCCc1cccc(OC)c1 8311678 343018309 /nfs/dbraw/zinc/01/83/09/343018309.db2.gz SQLXQPGYVGSFQK-UHFFFAOYSA-N 1 0 179.263 1.847 40 0 ADABRO Cc1ccc([C@@H]2CCC[NH2+]2)nc1 8413619 343018427 /nfs/dbraw/zinc/01/84/27/343018427.db2.gz XYMBPXORZZSXBP-VIFPVBQESA-N 1 0 162.236 1.815 40 0 ADABRO C[C@H]1CCC[C@@H]([NH2+]CCCO)C1 8535449 343018466 /nfs/dbraw/zinc/01/84/66/343018466.db2.gz OIVIRUKDLJZHAU-VHSXEESVSA-N 1 0 171.284 1.537 40 0 ADABRO C[C@H](O)C[NH2+]Cc1cccc(Cl)c1 8498033 343018573 /nfs/dbraw/zinc/01/85/73/343018573.db2.gz GEMJSXWHUQHBSI-QMMMGPOBSA-N 1 0 199.681 1.810 40 0 ADABRO C[C@H]1CCCC[C@@H]1[NH2+]CCCO 8535407 343018601 /nfs/dbraw/zinc/01/86/01/343018601.db2.gz HQXHFLFEEPSHPN-UWVGGRQHSA-N 1 0 171.284 1.537 40 0 ADABRO C[C@H](O)C[NH2+]Cc1ccccc1Cl 8498063 343018654 /nfs/dbraw/zinc/01/86/54/343018654.db2.gz XNTCJVGYFWBECT-QMMMGPOBSA-N 1 0 199.681 1.810 40 0 ADABRO Cc1ccc([C@H]2CCC[NH2+]2)nc1 8413630 343018667 /nfs/dbraw/zinc/01/86/67/343018667.db2.gz XYMBPXORZZSXBP-SECBINFHSA-N 1 0 162.236 1.815 40 0 ADABRO C[C@H]1CCCC[C@H]1[NH2+]CCCO 8535419 343018712 /nfs/dbraw/zinc/01/87/12/343018712.db2.gz HQXHFLFEEPSHPN-VHSXEESVSA-N 1 0 171.284 1.537 40 0 ADABRO C[N@@H+]1CCC[C@H]1c1ccc(=O)[nH]c1 8576195 343018713 /nfs/dbraw/zinc/01/87/13/343018713.db2.gz ATRCOGLZUCICIV-VIFPVBQESA-N 1 0 178.235 1.554 40 0 in-vitro ADABRO C[N@@H+]1CCC[C@@H]1c1ccc(=O)[nH]c1 8622520 343019092 /nfs/dbraw/zinc/01/90/92/343019092.db2.gz ATRCOGLZUCICIV-SECBINFHSA-N 1 0 178.235 1.554 40 0 in-vitro ADABRO CC(C)c1nc(C[NH3+])co1 8614794 343019147 /nfs/dbraw/zinc/01/91/47/343019147.db2.gz HFDWTIZIXXQZEG-UHFFFAOYSA-N 1 0 140.186 1.257 40 0 ADABRO Cc1cc(NN)[nH+]c(C(C)C)n1 8731071 343020704 /nfs/dbraw/zinc/02/07/04/343020704.db2.gz LNVQHPKZMQJEIP-UHFFFAOYSA-N 1 0 166.228 1.194 40 0 ADABRO Cc1cc(NCC[NH3+])nc(C(C)C)n1 8731072 343020825 /nfs/dbraw/zinc/02/08/25/343020825.db2.gz XJBFWXSVDPRRLL-UHFFFAOYSA-N 1 0 194.282 1.279 40 0 in-vitro ADABRO CCCCc1nc(C)cc(NN)[nH+]1 8731075 343020860 /nfs/dbraw/zinc/02/08/60/343020860.db2.gz NRVGSELBLCSILX-UHFFFAOYSA-N 1 0 180.255 1.413 40 0 ADABRO Cc1ccn2c(C[NH3+])c(C)nc2c1 11570062 343022599 /nfs/dbraw/zinc/02/25/99/343022599.db2.gz RKPQLEQHIVLOSN-UHFFFAOYSA-N 1 0 175.235 1.410 40 0 ADABRO Cc1nc2c(C)cccn2c1C[NH3+] 11570043 343022626 /nfs/dbraw/zinc/02/26/26/343022626.db2.gz QTRDMUFCISFPSC-UHFFFAOYSA-N 1 0 175.235 1.410 40 0 ADABRO Cc1nc2c(s1)[C@H](C)[NH2+]CC2 11595191 343022936 /nfs/dbraw/zinc/02/29/36/343022936.db2.gz VXFFWLSKWSDLMZ-YFKPBYRVSA-N 1 0 168.265 1.658 40 0 ADABRO C[C@H]([NH3+])C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 11666902 343024104 /nfs/dbraw/zinc/02/41/04/343024104.db2.gz JVWKHPHTJHFQAN-VVZSVHDDSA-N 1 0 195.306 1.665 40 0 ADABRO CC(C)c1ncc(C[NH3+])s1 11760523 343024488 /nfs/dbraw/zinc/02/44/88/343024488.db2.gz BSJKAPQBFCVVSW-UHFFFAOYSA-N 1 0 156.254 1.725 40 0 in-vitro ADABRO Cc1cccc([C@@H]2C[NH2+]CCO2)c1 11803001 343025097 /nfs/dbraw/zinc/02/50/97/343025097.db2.gz GCUQWEDRVYQJKG-NSHDSACASA-N 1 0 177.247 1.656 40 0 ADABRO Cc1cccc([C@H]2C[NH2+]CCO2)c1 11803002 343025107 /nfs/dbraw/zinc/02/51/07/343025107.db2.gz GCUQWEDRVYQJKG-LLVKDONJSA-N 1 0 177.247 1.656 40 0 ADABRO CC1(C)[C@]2([NH3+])CC[C@@]1(C)C(=O)C2 11804121 343025122 /nfs/dbraw/zinc/02/51/22/343025122.db2.gz JFQVRPIAJBOFDI-UWVGGRQHSA-N 1 0 167.252 1.483 40 0 ADABRO Cc1cc(C)nc(SCC[NH3+])n1 11849354 343025416 /nfs/dbraw/zinc/02/54/16/343025416.db2.gz LJMCLUDNXXBFFK-UHFFFAOYSA-N 1 0 183.280 1.144 40 0 ADABRO Cc1nccn1C[C@H]([NH3+])C(C)(C)C 11848632 343025452 /nfs/dbraw/zinc/02/54/52/343025452.db2.gz GSXMDHFAGNZSAN-VIFPVBQESA-N 1 0 181.283 1.565 40 0 ADABRO Cc1nccn1C[C@@H]([NH3+])C(C)(C)C 11848631 343025543 /nfs/dbraw/zinc/02/55/43/343025543.db2.gz GSXMDHFAGNZSAN-SECBINFHSA-N 1 0 181.283 1.565 40 0 ADABRO Cc1c(C[NH2+]CC(C)C)cnn1C 11920334 343026709 /nfs/dbraw/zinc/02/67/09/343026709.db2.gz NMHPMCDNMJRMFO-UHFFFAOYSA-N 1 0 181.283 1.474 40 0 ADABRO CCCC[NH2+]Cc1cnn(C)c1C 11920329 343026783 /nfs/dbraw/zinc/02/67/83/343026783.db2.gz NHRCYNYPLIIOEZ-UHFFFAOYSA-N 1 0 181.283 1.618 40 0 ADABRO Cc1nn(C)cc1C[NH2+]CC(C)C 11920327 343026895 /nfs/dbraw/zinc/02/68/95/343026895.db2.gz PUNMWEKOGSHZNJ-UHFFFAOYSA-N 1 0 181.283 1.474 40 0 ADABRO CC[C@H](C)[C@H]([NH3+])C(=O)NCC(C)C 11959213 343027586 /nfs/dbraw/zinc/02/75/86/343027586.db2.gz VYGKZHCHWPFYHL-IUCAKERBSA-N 1 0 186.299 1.132 40 0 ADABRO CC[C@H](C)[C@H]([NH3+])C(=O)N(CC)CC 11960354 343027745 /nfs/dbraw/zinc/02/77/45/343027745.db2.gz QLDBICAEGOTPTI-IUCAKERBSA-N 1 0 186.299 1.228 40 0 ADABRO C[C@H](C[NH3+])Cc1ccccc1F 11974952 343027807 /nfs/dbraw/zinc/02/78/07/343027807.db2.gz AROZDPHXOAMLPC-QMMMGPOBSA-N 1 0 167.227 1.963 40 0 ADABRO C[C@H](C[NH3+])Cc1ccc(F)cc1 11974959 343027810 /nfs/dbraw/zinc/02/78/10/343027810.db2.gz JJLKPEMBTBLDPI-QMMMGPOBSA-N 1 0 167.227 1.963 40 0 ADABRO CC[C@H](C)[C@H]([NH3+])C(=O)N1CCCCC1 11959236 343027885 /nfs/dbraw/zinc/02/78/85/343027885.db2.gz CGPFEPGLMSJJPP-UWVGGRQHSA-N 1 0 198.310 1.372 40 0 ADABRO Cc1nccn1-c1cccc(C[NH3+])c1 12370672 343029145 /nfs/dbraw/zinc/02/91/45/343029145.db2.gz CECWODAAUDOPCU-UHFFFAOYSA-N 1 0 187.246 1.639 40 0 in-vitro ADABRO Cc1noc(-c2cccc(C[NH3+])c2)n1 12370390 343029443 /nfs/dbraw/zinc/02/94/43/343029443.db2.gz ZJSXOFYVSVJPHZ-UHFFFAOYSA-N 1 0 189.218 1.504 40 0 ADABRO CCn1cc(C[NH2+]C2CC2)cn1 12396977 343029984 /nfs/dbraw/zinc/02/99/84/343029984.db2.gz WEMOPZUFTXYUSY-UHFFFAOYSA-N 1 0 165.240 1.155 40 0 ADABRO CCn1ccc([C@H]2CCC[NH2+]2)n1 12397580 343030043 /nfs/dbraw/zinc/03/00/43/343030043.db2.gz BHRJWLQZSPPYGQ-MRVPVSSYSA-N 1 0 165.240 1.328 40 0 ADABRO CCc1cc([C@H]2CCC[NH2+]2)on1 12397618 343030078 /nfs/dbraw/zinc/03/00/78/343030078.db2.gz AVRBCQVMEHMRQS-MRVPVSSYSA-N 1 0 166.224 1.662 40 0 ADABRO CCn1cc(C[NH2+]C2CC2)c(C)n1 12396891 343030080 /nfs/dbraw/zinc/03/00/80/343030080.db2.gz PWTBRPHRNMORDT-UHFFFAOYSA-N 1 0 179.267 1.463 40 0 ADABRO Cc1nn([C@@H](C)C[NH3+])cc1Cl 12398151 343030101 /nfs/dbraw/zinc/03/01/01/343030101.db2.gz MODVCVYUHFZJJT-YFKPBYRVSA-N 1 0 173.647 1.365 40 0 ADABRO CCn1nccc1[C@H]1CCC[NH2+]1 12397592 343030134 /nfs/dbraw/zinc/03/01/34/343030134.db2.gz RTWVCPIPCUVOKV-MRVPVSSYSA-N 1 0 165.240 1.328 40 0 ADABRO Cc1nn([C@H](C)C[NH3+])cc1Cl 12398153 343030149 /nfs/dbraw/zinc/03/01/49/343030149.db2.gz MODVCVYUHFZJJT-RXMQYKEDSA-N 1 0 173.647 1.365 40 0 ADABRO CC(C)Cn1nccc1[C@H]1CCC[NH2+]1 12397606 343030168 /nfs/dbraw/zinc/03/01/68/343030168.db2.gz GPDPGIKXSXDVCW-SNVBAGLBSA-N 1 0 193.294 1.964 40 0 ADABRO CCn1nccc1[C@@H]1CCC[NH2+]1 12397590 343030180 /nfs/dbraw/zinc/03/01/80/343030180.db2.gz RTWVCPIPCUVOKV-QMMMGPOBSA-N 1 0 165.240 1.328 40 0 ADABRO CCn1ccc([C@@H]2CCC[NH2+]2)n1 12397578 343030185 /nfs/dbraw/zinc/03/01/85/343030185.db2.gz BHRJWLQZSPPYGQ-QMMMGPOBSA-N 1 0 165.240 1.328 40 0 ADABRO Cc1cc([C@@H]2CCC[NH2+]2)n(C)n1 12397582 343030219 /nfs/dbraw/zinc/03/02/19/343030219.db2.gz SIEUUDQWIKILAE-QMMMGPOBSA-N 1 0 165.240 1.153 40 0 ADABRO Cc1nn([C@@H](C)C[NH3+])c(C)c1Cl 12398159 343030370 /nfs/dbraw/zinc/03/03/70/343030370.db2.gz AHRIYZJEFNWECD-YFKPBYRVSA-N 1 0 187.674 1.673 40 0 ADABRO C[C@H]([C@@H]1CCC[NH2+]1)n1cccn1 12398452 343030407 /nfs/dbraw/zinc/03/04/07/343030407.db2.gz CLODHGSXYHKBIC-BDAKNGLRSA-N 1 0 165.240 1.196 40 0 ADABRO Cc1c(Cl)cnn1[C@@H](C)C[NH3+] 12398163 343030412 /nfs/dbraw/zinc/03/04/12/343030412.db2.gz OERVIJMLXJEOKX-YFKPBYRVSA-N 1 0 173.647 1.365 40 0 ADABRO CC(C)[C@@H](C[NH3+])n1cc(Cl)cn1 12398171 343030440 /nfs/dbraw/zinc/03/04/40/343030440.db2.gz DRYMJJVRHQZRIS-MRVPVSSYSA-N 1 0 187.674 1.692 40 0 ADABRO Cc1ccn([C@@H](C)[C@H]2CCC[NH2+]2)n1 12398468 343030449 /nfs/dbraw/zinc/03/04/49/343030449.db2.gz PGMKADTWSUKVND-VHSXEESVSA-N 1 0 179.267 1.505 40 0 ADABRO CCn1nc(C)cc1[C@H]1CCC[NH2+]1 12398261 343030466 /nfs/dbraw/zinc/03/04/66/343030466.db2.gz LCLMSCUWBMIQLO-SECBINFHSA-N 1 0 179.267 1.636 40 0 ADABRO Cc1c(Cl)cnn1[C@H](C)C[NH3+] 12398165 343030483 /nfs/dbraw/zinc/03/04/83/343030483.db2.gz OERVIJMLXJEOKX-RXMQYKEDSA-N 1 0 173.647 1.365 40 0 ADABRO Cc1ccn([C@@H](C)[C@@H]2CCC[NH2+]2)n1 12398464 343030498 /nfs/dbraw/zinc/03/04/98/343030498.db2.gz PGMKADTWSUKVND-UWVGGRQHSA-N 1 0 179.267 1.505 40 0 ADABRO CC(C)[C@H](C[NH3+])n1cc(Cl)cn1 12398173 343030507 /nfs/dbraw/zinc/03/05/07/343030507.db2.gz DRYMJJVRHQZRIS-QMMMGPOBSA-N 1 0 187.674 1.692 40 0 ADABRO C[C@H]([C@H]1CCC[NH2+]1)n1cccn1 12398456 343030515 /nfs/dbraw/zinc/03/05/15/343030515.db2.gz CLODHGSXYHKBIC-RKDXNWHRSA-N 1 0 165.240 1.196 40 0 ADABRO CCc1noc(C)c1[C@H]1CCC[NH2+]1 12398249 343030536 /nfs/dbraw/zinc/03/05/36/343030536.db2.gz CALHICVWQHHBRQ-SECBINFHSA-N 1 0 180.251 1.970 40 0 ADABRO Cc1ccn([C@H](C)[C@@H]2CCC[NH2+]2)n1 12398466 343030574 /nfs/dbraw/zinc/03/05/74/343030574.db2.gz PGMKADTWSUKVND-ZJUUUORDSA-N 1 0 179.267 1.505 40 0 ADABRO CC[C@@H](C[NH3+])n1ccc(C)n1 12398180 343030577 /nfs/dbraw/zinc/03/05/77/343030577.db2.gz IHEASMYXOIFYTL-QMMMGPOBSA-N 1 0 153.229 1.101 40 0 ADABRO CCn1nc(C)cc1[C@@H]1CCC[NH2+]1 12398259 343030610 /nfs/dbraw/zinc/03/06/10/343030610.db2.gz LCLMSCUWBMIQLO-VIFPVBQESA-N 1 0 179.267 1.636 40 0 ADABRO CC[C@@H](C[NH3+])n1cc(C)cn1 12398185 343030630 /nfs/dbraw/zinc/03/06/30/343030630.db2.gz XFTFPMIEOPWEIO-QMMMGPOBSA-N 1 0 153.229 1.101 40 0 ADABRO CCn1cc([C@@H]2CCC[NH2+]2)cn1 12398270 343030636 /nfs/dbraw/zinc/03/06/36/343030636.db2.gz CTQQXOPQZPHQDW-VIFPVBQESA-N 1 0 165.240 1.328 40 0 ADABRO C[C@H]1CCCC[N@H+]1C[C@@H](C)CO 12650183 343031994 /nfs/dbraw/zinc/03/19/94/343031994.db2.gz MQQVQNOUOQRBBK-ZJUUUORDSA-N 1 0 171.284 1.489 40 0 ADABRO C[C@H](CO)C[N@@H+]1CCCC[C@@H]1C 12650187 343032012 /nfs/dbraw/zinc/03/20/12/343032012.db2.gz MQQVQNOUOQRBBK-UWVGGRQHSA-N 1 0 171.284 1.489 40 0 ADABRO Cc1[nH]c2cc(F)c(N)cc2[nH+]1 13216409 343033402 /nfs/dbraw/zinc/03/34/02/343033402.db2.gz GHVXBOIOCHKSHV-UHFFFAOYSA-N 1 0 165.171 1.593 40 0 ADABRO C[N@@H+]1CCC[C@H]1c1ccncc1 13512921 343035647 /nfs/dbraw/zinc/03/56/47/343035647.db2.gz DMRUVRQCQAKJTQ-JTQLQIEISA-N 1 0 162.236 1.848 40 0 ADABRO C[N@@H+]1CCC[C@@H]1c1ccncc1 13512918 343035744 /nfs/dbraw/zinc/03/57/44/343035744.db2.gz DMRUVRQCQAKJTQ-SNVBAGLBSA-N 1 0 162.236 1.848 40 0 ADABRO Cc1ccc([C@@H](O)C[NH3+])c(C)c1 13858479 343037751 /nfs/dbraw/zinc/03/77/51/343037751.db2.gz KBYFBXUWYPZHTQ-JTQLQIEISA-N 1 0 165.236 1.296 40 0 ADABRO Cc1ccc([C@H](O)C[NH3+])c(C)c1 13858480 343037754 /nfs/dbraw/zinc/03/77/54/343037754.db2.gz KBYFBXUWYPZHTQ-SNVBAGLBSA-N 1 0 165.236 1.296 40 0 ADABRO CCCNC(=S)Nc1ccncc1 13837230 343037828 /nfs/dbraw/zinc/03/78/28/343037828.db2.gz MPJMIZAPJTXMLK-UHFFFAOYSA-N 1 0 195.291 1.778 40 0 ADABRO Cc1ccc(OCC[NH+](C)C)cn1 13819615 343037891 /nfs/dbraw/zinc/03/78/91/343037891.db2.gz JNHNPYQEYDUHFY-UHFFFAOYSA-N 1 0 180.251 1.330 40 0 ADABRO CC(C)NC(=S)Nc1ccncc1 13837240 343037922 /nfs/dbraw/zinc/03/79/22/343037922.db2.gz NSKMMUJUYVPGEN-UHFFFAOYSA-N 1 0 195.291 1.776 40 0 ADABRO C[C@H]([NH3+])[C@@H]1Cc2ccccc2O1 13918176 343038336 /nfs/dbraw/zinc/03/83/36/343038336.db2.gz SNOAYFXWANUNRY-XVKPBYJWSA-N 1 0 163.220 1.337 40 0 ADABRO C[NH+](C)Cc1ccc(F)cc1 14218119 343038629 /nfs/dbraw/zinc/03/86/29/343038629.db2.gz OTIPUJJPMXLPDF-UHFFFAOYSA-N 1 0 153.200 1.887 40 0 ADABRO Cc1cc(N)[nH+]c2c1CCCC2 14982113 343040680 /nfs/dbraw/zinc/04/06/80/343040680.db2.gz RGCUFPWLSHCPCA-UHFFFAOYSA-N 1 0 162.236 1.851 40 0 ADABRO CNC(=[NH2+])Cc1ccc(OC)cc1 15424042 343041902 /nfs/dbraw/zinc/04/19/02/343041902.db2.gz NDMJJCDEMLJAHE-UHFFFAOYSA-N 1 0 178.235 1.434 40 0 ADABRO Cc1ccc2c(c1)C[C@H]([NH3+])CO2 16083033 343042913 /nfs/dbraw/zinc/04/29/13/343042913.db2.gz KNBXYRFCLWTMLM-VIFPVBQESA-N 1 0 163.220 1.257 40 0 ADABRO Cc1ccc2c(c1)C[C@@H]([NH3+])CO2 16083034 343043180 /nfs/dbraw/zinc/04/31/80/343043180.db2.gz KNBXYRFCLWTMLM-SECBINFHSA-N 1 0 163.220 1.257 40 0 ADABRO C[C@H]1C[C@H](O)[C@@H]2CCCC[C@@H]2[NH2+]1 16039851 343043183 /nfs/dbraw/zinc/04/31/83/343043183.db2.gz JPJPPIBIZQCWDH-JXUBOQSCSA-N 1 0 169.268 1.288 40 0 ADABRO CCCCCC[NH+]1CCOCC1 16637923 343044192 /nfs/dbraw/zinc/04/41/92/343044192.db2.gz DWHLWJHNQZWFBA-UHFFFAOYSA-N 1 0 171.284 1.899 40 0 ADABRO C[NH+](C)C/C=C\COC(=O)C(C)(C)C 16951231 343045090 /nfs/dbraw/zinc/04/50/90/343045090.db2.gz CCSLQQDNKIIFJQ-SREVYHEPSA-N 1 0 199.294 1.694 40 0 ADABRO CCC(=O)c1[nH+]c(N)[nH]c1CC 16942880 343045098 /nfs/dbraw/zinc/04/50/98/343045098.db2.gz NXNWFXFRJUPAQA-UHFFFAOYSA-N 1 0 167.212 1.147 40 0 ADABRO CC1(C)N(O)[N+](=O)C1(C)C 16958989 343045276 /nfs/dbraw/zinc/04/52/76/343045276.db2.gz BQZNXHKCLCXRJX-UHFFFAOYSA-N 1 0 144.174 1.030 40 0 ADABRO C[C@H](O)CC(C)(C)C(C)(C)[NH3+] 17413431 343046909 /nfs/dbraw/zinc/04/69/09/343046909.db2.gz YVRODKVDBYGBQT-ZETCQYMHSA-N 1 0 159.273 1.521 40 0 ADABRO CCn1c(C)ccc1C[NH3+] 17810398 343047358 /nfs/dbraw/zinc/04/73/58/343047358.db2.gz KRSPWTRVSZZLDU-UHFFFAOYSA-N 1 0 138.214 1.275 40 0 ADABRO CCCCC[NH2+]CC 19266990 343052549 /nfs/dbraw/zinc/05/25/49/343052549.db2.gz ICVFPLUSMYSIFO-UHFFFAOYSA-N 1 0 115.220 1.786 40 0 ADABRO CC1(C)N(O)C2=C(CCCC2)[N+]1=O 19288334 343052859 /nfs/dbraw/zinc/05/28/59/343052859.db2.gz BICKFBAPROLHRV-UHFFFAOYSA-N 1 0 182.223 1.213 40 0 ADABRO CCCCC[C@@H]1CNCC[NH2+]1 19369380 343053198 /nfs/dbraw/zinc/05/31/98/343053198.db2.gz WLXHHSGICQMPRB-SECBINFHSA-N 1 0 156.273 1.128 40 0 ADABRO CC[C@]([NH3+])(CN)c1ccccc1 19369239 343053288 /nfs/dbraw/zinc/05/32/88/343053288.db2.gz CBBWBITZUIWDJB-JTQLQIEISA-N 1 0 164.252 1.209 40 0 ADABRO CC[C@@]([NH3+])(CN)c1ccccc1 19369237 343053507 /nfs/dbraw/zinc/05/35/07/343053507.db2.gz CBBWBITZUIWDJB-SNVBAGLBSA-N 1 0 164.252 1.209 40 0 ADABRO CN1CCC[C@@H]1C[NH+]1CCCC1 19364845 343053512 /nfs/dbraw/zinc/05/35/12/343053512.db2.gz QXYPUAXZYCLIJM-SNVBAGLBSA-N 1 0 168.284 1.176 40 0 ADABRO CCCCC[C@H]1CNCC[NH2+]1 19366072 343053531 /nfs/dbraw/zinc/05/35/31/343053531.db2.gz WLXHHSGICQMPRB-VIFPVBQESA-N 1 0 156.273 1.128 40 0 ADABRO C[C@H](OCC[NH3+])c1ccccc1 19387858 343054063 /nfs/dbraw/zinc/05/40/63/343054063.db2.gz NPQNWCZDYSKLNB-VIFPVBQESA-N 1 0 165.236 1.723 40 0 ADABRO CCC(CC)C(=O)N1CCC[NH2+]CC1 19396187 343054090 /nfs/dbraw/zinc/05/40/90/343054090.db2.gz SOAYRHMWBRUBHV-UHFFFAOYSA-N 1 0 198.310 1.245 40 0 ADABRO Cc1csc(NC(=O)CCC[NH3+])n1 19422247 343054760 /nfs/dbraw/zinc/05/47/60/343054760.db2.gz SDUOGDKMRRZZEE-UHFFFAOYSA-N 1 0 199.279 1.129 40 0 ADABRO CCC[NH2+]C1CCC2(CC1)OCCO2 19422130 343054786 /nfs/dbraw/zinc/05/47/86/343054786.db2.gz CJRLLVNMKDWKPT-UHFFFAOYSA-N 1 0 199.294 1.672 40 0 ADABRO CC(C)[C@@H]([NH3+])C(=O)Nc1cccnc1 19432773 343055067 /nfs/dbraw/zinc/05/50/67/343055067.db2.gz ICBRQZUKWAXAHT-SECBINFHSA-N 1 0 193.250 1.003 40 0 ADABRO CC[C@H](C)[C@@H]([NH3+])C(=O)N(CC)CC 19432402 343055173 /nfs/dbraw/zinc/05/51/73/343055173.db2.gz QLDBICAEGOTPTI-DTWKUNHWSA-N 1 0 186.299 1.228 40 0 ADABRO CC[C@H](C)NC(=O)[C@H]([NH3+])CC(C)C 19442581 343055569 /nfs/dbraw/zinc/05/55/69/343055569.db2.gz XHWKZJXLLJUJJJ-DTWKUNHWSA-N 1 0 186.299 1.275 40 0 ADABRO CCC[NH2+]Cc1cccc(O)c1 19439634 343055746 /nfs/dbraw/zinc/05/57/46/343055746.db2.gz CEMSAUZILJQSKE-UHFFFAOYSA-N 1 0 165.236 1.892 40 0 ADABRO CC(C)NC(=O)[C@H]1CC=CC[NH2+][C@@H]1C 19462307 343055838 /nfs/dbraw/zinc/05/58/38/343055838.db2.gz ROVCRMFNJYIUJP-ZJUUUORDSA-N 1 0 196.294 1.065 40 0 ADABRO CC(C)NC(=O)[C@@H]1CC=CC[NH2+][C@@H]1C 19462305 343055875 /nfs/dbraw/zinc/05/58/75/343055875.db2.gz ROVCRMFNJYIUJP-NXEZZACHSA-N 1 0 196.294 1.065 40 0 ADABRO CC[C@H](C)NC(=O)[C@@H]([NH3+])CC(C)C 19442577 343055904 /nfs/dbraw/zinc/05/59/04/343055904.db2.gz XHWKZJXLLJUJJJ-IUCAKERBSA-N 1 0 186.299 1.275 40 0 ADABRO Cc1cccc(C)c1OCC(N)=[NH2+] 19486260 343056260 /nfs/dbraw/zinc/05/62/60/343056260.db2.gz WVAXXXZDLVGOHG-UHFFFAOYSA-N 1 0 178.235 1.618 40 0 ADABRO Cc1ccc(OCC(N)=[NH2+])cc1C 19479757 343056383 /nfs/dbraw/zinc/05/63/83/343056383.db2.gz DNSUJWPXFYRPJQ-UHFFFAOYSA-N 1 0 178.235 1.618 40 0 ADABRO Cc1cnc(NC(=O)CCC[NH3+])s1 19481574 343056429 /nfs/dbraw/zinc/05/64/29/343056429.db2.gz YSYWKLDEVHRYEC-UHFFFAOYSA-N 1 0 199.279 1.129 40 0 ADABRO CC[C@H](C)[NH+]1CCC(=O)CC1 19488757 343056726 /nfs/dbraw/zinc/05/67/26/343056726.db2.gz XYIMUBJXPVXFMF-QMMMGPOBSA-N 1 0 155.241 1.450 40 0 ADABRO C[C@H]1CCC[C@H](C(=O)N2CCCC2)[NH2+]1 19505303 343056543 /nfs/dbraw/zinc/05/65/43/343056543.db2.gz UOXDXTNNHXINBK-VHSXEESVSA-N 1 0 196.294 1.139 40 0 ADABRO CC(C)N(C)C[C@@H]1CCCC[NH2+]1 19489301 343056562 /nfs/dbraw/zinc/05/65/62/343056562.db2.gz RSIIUTDXORTJRF-JTQLQIEISA-N 1 0 170.300 1.469 40 0 ADABRO CC(C)N(C)C[C@H]1CCCC[NH2+]1 19489302 343056620 /nfs/dbraw/zinc/05/66/20/343056620.db2.gz RSIIUTDXORTJRF-SNVBAGLBSA-N 1 0 170.300 1.469 40 0 ADABRO C[C@H]1CCC[C@@H](C(=O)N2CCCC2)[NH2+]1 19505301 343056668 /nfs/dbraw/zinc/05/66/68/343056668.db2.gz UOXDXTNNHXINBK-UWVGGRQHSA-N 1 0 196.294 1.139 40 0 ADABRO Cc1cc(C)cc(OCC(N)=[NH2+])c1 19504902 343056772 /nfs/dbraw/zinc/05/67/72/343056772.db2.gz DZNFOIPFDBFVKN-UHFFFAOYSA-N 1 0 178.235 1.618 40 0 ADABRO CC(C)[C@H]([NH3+])C(=O)Nc1nccs1 19514944 343057054 /nfs/dbraw/zinc/05/70/54/343057054.db2.gz WNCFYVAHRZXVLP-LURJTMIESA-N 1 0 199.279 1.065 40 0 ADABRO CCc1ccc(OCC(N)=[NH2+])cc1 19517043 343057135 /nfs/dbraw/zinc/05/71/35/343057135.db2.gz JZPGXXTVYAMTGT-UHFFFAOYSA-N 1 0 178.235 1.564 40 0 ADABRO C[NH2+]CC(=O)NC1CCCCCCC1 19512289 343057224 /nfs/dbraw/zinc/05/72/24/343057224.db2.gz HLUGMIMPENZHEU-UHFFFAOYSA-N 1 0 198.310 1.435 40 0 ADABRO CC[C@H](C)NC(=O)[C@H]([NH3+])[C@@H](C)CC 19518984 343057470 /nfs/dbraw/zinc/05/74/70/343057470.db2.gz MGGGBJJNLFCEPU-XHNCKOQMSA-N 1 0 186.299 1.275 40 0 ADABRO CC[C@H](C)NC(=O)[C@@H]([NH3+])[C@@H](C)CC 19518982 343057495 /nfs/dbraw/zinc/05/74/95/343057495.db2.gz MGGGBJJNLFCEPU-CIUDSAMLSA-N 1 0 186.299 1.275 40 0 ADABRO CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H](C)CC 19518983 343057571 /nfs/dbraw/zinc/05/75/71/343057571.db2.gz MGGGBJJNLFCEPU-DJLDLDEBSA-N 1 0 186.299 1.275 40 0 ADABRO C[NH2+]CC(=O)Nc1cc(C)cc(C)c1 19519785 343057636 /nfs/dbraw/zinc/05/76/36/343057636.db2.gz KTRUWRGDTDYFLY-UHFFFAOYSA-N 1 0 192.262 1.461 40 0 ADABRO Cc1ccc([C@@H](O)C(C)(C)[NH3+])cc1 19684193 343057930 /nfs/dbraw/zinc/05/79/30/343057930.db2.gz YPOYHAXSFVKAKN-SNVBAGLBSA-N 1 0 179.263 1.766 40 0 ADABRO Cc1ccc([C@@H](O)CC[NH3+])cc1 19674759 343057935 /nfs/dbraw/zinc/05/79/35/343057935.db2.gz WXBNEQSXRBPHQO-JTQLQIEISA-N 1 0 165.236 1.377 40 0 ADABRO C[C@H](C[NH3+])c1ccccc1F 19675190 343058053 /nfs/dbraw/zinc/05/80/53/343058053.db2.gz XQPFUPOFJMUBCF-SSDOTTSWSA-N 1 0 153.200 1.888 40 0 ADABRO Cc1ccc([C@H](O)CC[NH3+])cc1 19674761 343058175 /nfs/dbraw/zinc/05/81/75/343058175.db2.gz WXBNEQSXRBPHQO-SNVBAGLBSA-N 1 0 165.236 1.377 40 0 ADABRO Cc1ccc([C@H](O)C(C)(C)[NH3+])cc1 19684195 343058242 /nfs/dbraw/zinc/05/82/42/343058242.db2.gz YPOYHAXSFVKAKN-JTQLQIEISA-N 1 0 179.263 1.766 40 0 ADABRO CNc1cccc([C@@H]2CCC[NH2+]C2)n1 19686614 343058516 /nfs/dbraw/zinc/05/85/16/343058516.db2.gz PKYGAZXZBHQPTE-SECBINFHSA-N 1 0 191.278 1.590 40 0 ADABRO Cc1cccc(C2CC[NH2+]CC2)n1 19686588 343058559 /nfs/dbraw/zinc/05/85/59/343058559.db2.gz JUJSWFJTISOSHA-UHFFFAOYSA-N 1 0 176.263 1.857 40 0 ADABRO Cc1cncc([C@H]2CCC[NH2+]C2)n1 19686600 343058560 /nfs/dbraw/zinc/05/85/60/343058560.db2.gz PXVXQHVORKTAMG-VIFPVBQESA-N 1 0 177.251 1.252 40 0 ADABRO Cc1cc(C)nc([C@H]2CC[NH2+]C2)n1 19686816 343058579 /nfs/dbraw/zinc/05/85/79/343058579.db2.gz GRSUNWDMRUUVHM-VIFPVBQESA-N 1 0 177.251 1.170 40 0 ADABRO CN(C)CC1([NH3+])CCCCC1 19727528 343058825 /nfs/dbraw/zinc/05/88/25/343058825.db2.gz HTNKDMPOGICBHG-UHFFFAOYSA-N 1 0 156.273 1.210 40 0 ADABRO Cc1cccc2c1CC[C@@]2(O)C[NH3+] 19727360 343058873 /nfs/dbraw/zinc/05/88/73/343058873.db2.gz KLGAJKSEDNVDRM-LLVKDONJSA-N 1 0 177.247 1.088 40 0 ADABRO [NH3+]C[C@]1(O)CCc2c(Cl)cccc21 19727370 343058916 /nfs/dbraw/zinc/05/89/16/343058916.db2.gz VVEDGLKWZVRLSS-SNVBAGLBSA-N 1 0 197.665 1.433 40 0 ADABRO Cc1ccc2c(c1)[C@](O)(C[NH3+])CC2 19727339 343058975 /nfs/dbraw/zinc/05/89/75/343058975.db2.gz MDEPBUWCCOZURR-LLVKDONJSA-N 1 0 177.247 1.088 40 0 ADABRO Cc1ccc2c(c1)[C@@](O)(C[NH3+])CC2 19727340 343059054 /nfs/dbraw/zinc/05/90/54/343059054.db2.gz MDEPBUWCCOZURR-NSHDSACASA-N 1 0 177.247 1.088 40 0 ADABRO [NH3+]C[C@]1(O)CCc2ccc(Cl)cc21 19727347 343059057 /nfs/dbraw/zinc/05/90/57/343059057.db2.gz YMYYRTPMFKHNCZ-SNVBAGLBSA-N 1 0 197.665 1.433 40 0 ADABRO Cc1cccc2c1CC[C@]2(O)C[NH3+] 19727362 343059065 /nfs/dbraw/zinc/05/90/65/343059065.db2.gz KLGAJKSEDNVDRM-NSHDSACASA-N 1 0 177.247 1.088 40 0 ADABRO CC[C@@H]([NH3+])c1nc2ccccc2n1C 19735068 343059314 /nfs/dbraw/zinc/05/93/14/343059314.db2.gz VWHFLHBKIBPNJO-MRVPVSSYSA-N 1 0 189.262 1.983 40 0 ADABRO Cc1cc2nc(C[NH3+])n(C)c2cc1C 19750923 343059864 /nfs/dbraw/zinc/05/98/64/343059864.db2.gz AQUFRIGEGNXTIS-UHFFFAOYSA-N 1 0 189.262 1.649 40 0 ADABRO C[NH2+]CCCc1ccc(N(C)C)cc1 19785244 343060376 /nfs/dbraw/zinc/06/03/76/343060376.db2.gz OYJIYIXLONIVOR-UHFFFAOYSA-N 1 0 192.306 1.905 40 0 ADABRO CCc1ccc([C@@H]([NH3+])CCO)cc1 19784042 343060241 /nfs/dbraw/zinc/06/02/41/343060241.db2.gz MGRRVHFTVLLDIU-NSHDSACASA-N 1 0 179.263 1.631 40 0 ADABRO C[NH2+]CCCc1ccccc1F 19785237 343060443 /nfs/dbraw/zinc/06/04/43/343060443.db2.gz VVDGRRUXQHRMHF-UHFFFAOYSA-N 1 0 167.227 1.978 40 0 ADABRO C[NH2+]CC(=O)N[C@@H](C)c1ccccc1 19802453 343060959 /nfs/dbraw/zinc/06/09/59/343060959.db2.gz BLPSYJARWSOKDD-VIFPVBQESA-N 1 0 192.262 1.083 40 0 ADABRO CN(C)[C@@H](C[NH3+])Cc1ccccc1 19803025 343060971 /nfs/dbraw/zinc/06/09/71/343060971.db2.gz UNKNAPRNXOMOJQ-LLVKDONJSA-N 1 0 178.279 1.118 40 0 in-vitro ADABRO Cc1cccc2c1OC[C@@H]2[NH3+] 19875254 343062482 /nfs/dbraw/zinc/06/24/82/343062482.db2.gz HIFPXIXRLNIWNE-QMMMGPOBSA-N 1 0 149.193 1.387 40 0 ADABRO CC[C@H](C)[NH+]1CCOCC1 19872678 343062518 /nfs/dbraw/zinc/06/25/18/343062518.db2.gz FDHGUCPWMSEFHX-QMMMGPOBSA-N 1 0 143.230 1.117 40 0 ADABRO Cc1cccc2c1OC[C@H]2[NH3+] 19875255 343062522 /nfs/dbraw/zinc/06/25/22/343062522.db2.gz HIFPXIXRLNIWNE-MRVPVSSYSA-N 1 0 149.193 1.387 40 0 ADABRO CC(C)[NH2+]Cc1ccc(O)cc1 19880352 343062976 /nfs/dbraw/zinc/06/29/76/343062976.db2.gz IPYYLBNJHLVJNX-UHFFFAOYSA-N 1 0 165.236 1.890 40 0 ADABRO CC(C)[NH2+]C1CCC2(CC1)OCCO2 19880927 343063025 /nfs/dbraw/zinc/06/30/25/343063025.db2.gz WRKCRMLCYKYALS-UHFFFAOYSA-N 1 0 199.294 1.670 40 0 ADABRO CC[C@H](C)[NH2+]C1CCN(C)CC1 19881890 343063421 /nfs/dbraw/zinc/06/34/21/343063421.db2.gz DCMZOQRQZDUDLV-VIFPVBQESA-N 1 0 170.300 1.469 40 0 ADABRO CN1CCc2ccccc2[C@H]1C[NH3+] 19929413 343064500 /nfs/dbraw/zinc/06/45/00/343064500.db2.gz VCBKIXQFEBRQBL-LLVKDONJSA-N 1 0 176.263 1.174 40 0 ADABRO CCC[NH2+]C[C@H]1CCCN1CC 19960673 343065290 /nfs/dbraw/zinc/06/52/90/343065290.db2.gz ZYAIMQZQNRXZAT-SNVBAGLBSA-N 1 0 170.300 1.470 40 0 ADABRO CCC[NH2+]C[C@@H]1CCCN1CC 19960669 343065293 /nfs/dbraw/zinc/06/52/93/343065293.db2.gz ZYAIMQZQNRXZAT-JTQLQIEISA-N 1 0 170.300 1.470 40 0 ADABRO CCCC[NH2+]C[C@H]1CCCN1CC 19960681 343065387 /nfs/dbraw/zinc/06/53/87/343065387.db2.gz BGBHXJDIZKARKU-LLVKDONJSA-N 1 0 184.327 1.860 40 0 ADABRO CC[C@H](C)[NH2+]C[C@@H]1CCCN1CC 19960730 343065414 /nfs/dbraw/zinc/06/54/14/343065414.db2.gz YRWYLCWNNYJYSW-QWRGUYRKSA-N 1 0 184.327 1.859 40 0 ADABRO CN(C)c1ccccc1C(N)=[NH2+] 20076155 343067203 /nfs/dbraw/zinc/06/72/03/343067203.db2.gz RGTIDHAONYGHFR-UHFFFAOYSA-N 1 0 163.224 1.037 40 0 ADABRO CCCCC[NH2+]Cc1cnn(C)c1 20074966 343067229 /nfs/dbraw/zinc/06/72/29/343067229.db2.gz YEVQWCZKNYXYKB-UHFFFAOYSA-N 1 0 181.283 1.700 40 0 ADABRO CCC[NH2+][C@@H]1CCCC[C@@H]1O 20130580 343067833 /nfs/dbraw/zinc/06/78/33/343067833.db2.gz SXOCCHYQGUFUDW-BDAKNGLRSA-N 1 0 157.257 1.290 40 0 ADABRO CC[C@H](C)C[NH2+]C[C@H]1CCCO1 20092479 343067821 /nfs/dbraw/zinc/06/78/21/343067821.db2.gz FHDZLCDQSGBNII-VHSXEESVSA-N 1 0 171.284 1.801 40 0 ADABRO CC1CCC([NH2+]CCCO)CC1 20187785 343068537 /nfs/dbraw/zinc/06/85/37/343068537.db2.gz QEADZJWKHABPOX-UHFFFAOYSA-N 1 0 171.284 1.537 40 0 ADABRO C[C@H]1CCC[C@H](C)C1[NH2+]CCCO 20187820 343068547 /nfs/dbraw/zinc/06/85/47/343068547.db2.gz CQIXLENIUKEYSY-UWVGGRQHSA-N 1 0 185.311 1.783 40 0 ADABRO CCC1CCC([NH2+]CCCO)CC1 20187795 343068597 /nfs/dbraw/zinc/06/85/97/343068597.db2.gz YHXDIXDPRNAGRH-UHFFFAOYSA-N 1 0 185.311 1.927 40 0 ADABRO CC[C@@H](CO)[NH2+]C1CCC(C)CC1 20194475 343068602 /nfs/dbraw/zinc/06/86/02/343068602.db2.gz CFGFHJORRCSBRH-YVNMAJEFSA-N 1 0 185.311 1.926 40 0 ADABRO Cc1ccc(C[NH2+]CCCO)o1 20187834 343068727 /nfs/dbraw/zinc/06/87/27/343068727.db2.gz OUBUSFNFYSUYOA-UHFFFAOYSA-N 1 0 169.224 1.060 40 0 ADABRO CC[C@H](CO)[NH2+]C1CCC(C)CC1 20194478 343068744 /nfs/dbraw/zinc/06/87/44/343068744.db2.gz CFGFHJORRCSBRH-HSOILSAZSA-N 1 0 185.311 1.926 40 0 ADABRO CC[C@@H](CO)[NH2+][C@@H](C)c1cccnc1 20194984 343068980 /nfs/dbraw/zinc/06/89/80/343068980.db2.gz ZWCRHJZPEWBBIR-ONGXEEELSA-N 1 0 194.278 1.503 40 0 ADABRO CC[C@H](CO)[NH2+][C@H](C)c1ccccn1 20194969 343069040 /nfs/dbraw/zinc/06/90/40/343069040.db2.gz LRBAOZAOCQNQCD-NXEZZACHSA-N 1 0 194.278 1.503 40 0 ADABRO CC[C@H](CO)[NH2+][C@@H](C)c1cccnc1 20194987 343069065 /nfs/dbraw/zinc/06/90/65/343069065.db2.gz ZWCRHJZPEWBBIR-GXSJLCMTSA-N 1 0 194.278 1.503 40 0 ADABRO CC[C@@H](CO)[NH2+][C@H](C)c1cccnc1 20194990 343069177 /nfs/dbraw/zinc/06/91/77/343069177.db2.gz ZWCRHJZPEWBBIR-KOLCDFICSA-N 1 0 194.278 1.503 40 0 ADABRO CC[C@H](CO)[NH2+][C@@H](C)c1ccccn1 20194964 343069193 /nfs/dbraw/zinc/06/91/93/343069193.db2.gz LRBAOZAOCQNQCD-VHSXEESVSA-N 1 0 194.278 1.503 40 0 ADABRO CC[C@H](C)[N@@H+]1CCCNCC1 20217254 343069340 /nfs/dbraw/zinc/06/93/40/343069340.db2.gz FIKBQAGYCBMCAW-VIFPVBQESA-N 1 0 156.273 1.080 40 0 ADABRO Cc1ccc2onc(C[NH3+])c2c1 20221759 343070040 /nfs/dbraw/zinc/07/00/40/343070040.db2.gz JHJGMBYBNDSEBB-UHFFFAOYSA-N 1 0 162.192 1.595 40 0 ADABRO CCc1ccc2c(c1)C[C@H](C[NH3+])O2 20221781 343069915 /nfs/dbraw/zinc/06/99/15/343069915.db2.gz PGPHIWLIOBBUIA-SNVBAGLBSA-N 1 0 177.247 1.511 40 0 ADABRO CCC[NH2+]Cc1csc(C)n1 20252773 343070017 /nfs/dbraw/zinc/07/00/17/343070017.db2.gz BSWAQHNCNDMLQI-UHFFFAOYSA-N 1 0 170.281 1.951 40 0 ADABRO CC1CCC2(CC1)OC[C@H](C[NH3+])O2 20264040 343070259 /nfs/dbraw/zinc/07/02/59/343070259.db2.gz KBZIHOVRYVMRDO-KYHHOPLUSA-N 1 0 185.267 1.267 40 0 in-vitro ADABRO CC1CCC2(CC1)OC[C@@H](C[NH3+])O2 20264038 343070269 /nfs/dbraw/zinc/07/02/69/343070269.db2.gz KBZIHOVRYVMRDO-HWOCKDDLSA-N 1 0 185.267 1.267 40 0 in-vitro ADABRO CC[C@@H]([NH3+])c1ccco1 20264952 343070298 /nfs/dbraw/zinc/07/02/98/343070298.db2.gz DCBLXBXPRKTLCL-ZCFIWIBFSA-N 1 0 125.171 1.689 40 0 ADABRO CN(CC[NH3+])Cc1cccc(F)c1 20266631 343070336 /nfs/dbraw/zinc/07/03/36/343070336.db2.gz JZFULOJLAJZFJS-UHFFFAOYSA-N 1 0 182.242 1.216 40 0 ADABRO CC(C)[C@H]([NH3+])CN1CCSCC1 20257459 343070390 /nfs/dbraw/zinc/07/03/90/343070390.db2.gz XLXVTKBFVZVEGE-SECBINFHSA-N 1 0 188.340 1.019 40 0 ADABRO C[C@H](N)C[NH+]1CCCCCCC1 20265629 343070485 /nfs/dbraw/zinc/07/04/85/343070485.db2.gz OMZSJNSCEFMMNJ-JTQLQIEISA-N 1 0 170.300 1.600 40 0 ADABRO Cc1ccc(CN(C)CC[NH3+])cc1 20264623 343070492 /nfs/dbraw/zinc/07/04/92/343070492.db2.gz UYCVTWKODFPTBW-UHFFFAOYSA-N 1 0 178.279 1.386 40 0 ADABRO CC(C)[C@@H]([NH3+])CN1CCSCC1 20257458 343070508 /nfs/dbraw/zinc/07/05/08/343070508.db2.gz XLXVTKBFVZVEGE-VIFPVBQESA-N 1 0 188.340 1.019 40 0 ADABRO CC[C@H]([NH3+])c1ccco1 20264954 343070535 /nfs/dbraw/zinc/07/05/35/343070535.db2.gz DCBLXBXPRKTLCL-LURJTMIESA-N 1 0 125.171 1.689 40 0 ADABRO C[NH+](C)CC[C@H](N)c1ccc(F)cc1 20273966 343070654 /nfs/dbraw/zinc/07/06/54/343070654.db2.gz JWUZFHYLKAZQPJ-NSHDSACASA-N 1 0 196.269 1.777 40 0 in-vitro ADABRO C[NH+](C)CC[C@@H](N)c1ccc(F)cc1 20273965 343070781 /nfs/dbraw/zinc/07/07/81/343070781.db2.gz JWUZFHYLKAZQPJ-LLVKDONJSA-N 1 0 196.269 1.777 40 0 in-vitro ADABRO CN(C)[C@H]1C[NH2+]Cc2ccccc21 20270303 343070742 /nfs/dbraw/zinc/07/07/42/343070742.db2.gz KUBXQBQDQRUVSD-NSHDSACASA-N 1 0 176.263 1.393 40 0 ADABRO Cc1[nH]c2ncccc2c1CC[NH3+] 20272889 343070792 /nfs/dbraw/zinc/07/07/92/343070792.db2.gz NGIGLSMTWXHYSW-UHFFFAOYSA-N 1 0 175.235 1.373 40 0 ADABRO CN(C)[C@@H]1C[NH2+]Cc2ccccc21 20270302 343070797 /nfs/dbraw/zinc/07/07/97/343070797.db2.gz KUBXQBQDQRUVSD-LLVKDONJSA-N 1 0 176.263 1.393 40 0 ADABRO CC(C)[C@H]([NH3+])C(=O)C(F)(F)F 20285496 343071122 /nfs/dbraw/zinc/07/11/22/343071122.db2.gz UBHFSJUXGYPRQN-BYPYZUCNSA-N 1 0 169.146 1.101 40 0 ADABRO CC[C@H](C)[C@H]([NH3+])C(=O)C(F)(F)F 20285530 343071247 /nfs/dbraw/zinc/07/12/47/343071247.db2.gz RTWZGHLDMLCPBU-WHFBIAKZSA-N 1 0 183.173 1.491 40 0 ADABRO CC[C@H](C)[C@@H]([NH3+])C(=O)C(F)(F)F 20285523 343071253 /nfs/dbraw/zinc/07/12/53/343071253.db2.gz RTWZGHLDMLCPBU-CRCLSJGQSA-N 1 0 183.173 1.491 40 0 ADABRO CC(C)[C@@H]([NH3+])C(=O)C(F)(F)F 20285492 343071378 /nfs/dbraw/zinc/07/13/78/343071378.db2.gz UBHFSJUXGYPRQN-SCSAIBSYSA-N 1 0 169.146 1.101 40 0 ADABRO C[C@H]([NH2+]C1CC1)C(=O)NC(C)(C)C 20315299 343071475 /nfs/dbraw/zinc/07/14/75/343071475.db2.gz JYJLCMOGZVTUFN-ZETCQYMHSA-N 1 0 184.283 1.042 40 0 ADABRO CC(C)[C@H](C)[NH2+]C1CCN(C)CC1 20306199 343071722 /nfs/dbraw/zinc/07/17/22/343071722.db2.gz BYUZEVHHLSRTGH-JTQLQIEISA-N 1 0 184.327 1.715 40 0 ADABRO Cc1cccc(C2(C[NH3+])CC2)c1 20418058 343072996 /nfs/dbraw/zinc/07/29/96/343072996.db2.gz CYGQQOPZCFJBKI-UHFFFAOYSA-N 1 0 161.248 1.985 40 0 ADABRO [NH3+]Cc1csc(N2CCCCC2)n1 20439877 343073346 /nfs/dbraw/zinc/07/33/46/343073346.db2.gz CEGALTMKUPFUFJ-UHFFFAOYSA-N 1 0 197.307 1.592 40 0 ADABRO [NH3+]Cc1cncn1C1CCCC1 20440736 343073483 /nfs/dbraw/zinc/07/34/83/343073483.db2.gz YCKSYYRMDSPENR-UHFFFAOYSA-N 1 0 165.240 1.457 40 0 ADABRO C[C@H]([NH3+])[C@@H]1C[C@@H]1c1ccco1 20594483 343074192 /nfs/dbraw/zinc/07/41/92/343074192.db2.gz LVWQLOMGIDANMN-FXQIFTODSA-N 1 0 151.209 1.730 40 0 ADABRO C[C@H]([NH3+])[C@H]1C[C@@H]1c1cccnc1 20594437 343074195 /nfs/dbraw/zinc/07/41/95/343074195.db2.gz OIUCDYSATHGHDN-FXBDTBDDSA-N 1 0 162.236 1.532 40 0 ADABRO CC(C)NC(=O)C[C@@H]1CCCC[NH2+]1 20597457 343074743 /nfs/dbraw/zinc/07/47/43/343074743.db2.gz KVNILAULUBFPQV-VIFPVBQESA-N 1 0 184.283 1.043 40 0 ADABRO CC(C)NC(=O)C[C@H]1CCCC[NH2+]1 20597458 343074746 /nfs/dbraw/zinc/07/47/46/343074746.db2.gz KVNILAULUBFPQV-SECBINFHSA-N 1 0 184.283 1.043 40 0 ADABRO C[C@H]([NH2+]CCO)c1cccc(Cl)c1 20596936 343074851 /nfs/dbraw/zinc/07/48/51/343074851.db2.gz YNHSNBGZZGPSRN-QMMMGPOBSA-N 1 0 199.681 1.983 40 0 ADABRO C1CCO[C@H]2CCC[C@H]2[NH2+]C1 21104196 343075173 /nfs/dbraw/zinc/07/51/73/343075173.db2.gz GNUVVFLDRWWHNZ-BDAKNGLRSA-N 1 0 155.241 1.308 40 0 ADABRO C1CCO[C@H]2CCC[C@@H]2[NH2+]C1 21104185 343075256 /nfs/dbraw/zinc/07/52/56/343075256.db2.gz GNUVVFLDRWWHNZ-IUCAKERBSA-N 1 0 155.241 1.308 40 0 ADABRO CC(C)Oc1ccccc1[C@H](O)C[NH3+] 21948819 343075582 /nfs/dbraw/zinc/07/55/82/343075582.db2.gz YFQNFTKUDGNRPW-SNVBAGLBSA-N 1 0 195.262 1.466 40 0 ADABRO C[C@H]1CNCC[N@@H+]1C1CCCCC1 22028370 343077611 /nfs/dbraw/zinc/07/76/11/343077611.db2.gz IINAXHUSBGJNTC-JTQLQIEISA-N 1 0 182.311 1.613 40 0 in-vitro ADABRO C[C@H]1C[N@@H+](C2CCCCC2)CCN1 22028357 343077656 /nfs/dbraw/zinc/07/76/56/343077656.db2.gz NZVWAQIJRNKNOB-JTQLQIEISA-N 1 0 182.311 1.613 40 0 in-vitro ADABRO CN1CCc2cccc3c2[C@H]1C[NH2+]C3 22027306 343077670 /nfs/dbraw/zinc/07/76/70/343077670.db2.gz ONUGFRQAKBQUQV-LLVKDONJSA-N 1 0 188.274 1.319 40 0 ADABRO CCCC[NH2+]C[C@H]1CCCN1C 22073433 343078002 /nfs/dbraw/zinc/07/80/02/343078002.db2.gz UEIINEGMKGTLMM-SNVBAGLBSA-N 1 0 170.300 1.470 40 0 ADABRO CCCN1CCC[C@H]1C[NH2+]CC 22073403 343078022 /nfs/dbraw/zinc/07/80/22/343078022.db2.gz YTLAIQCFJUCYQJ-JTQLQIEISA-N 1 0 170.300 1.470 40 0 ADABRO CCC[NH2+]C[C@@H]1CCCN1C(C)C 22073427 343078103 /nfs/dbraw/zinc/07/81/03/343078103.db2.gz DFSRBZYZTFUOBP-NSHDSACASA-N 1 0 184.327 1.859 40 0 ADABRO CCCCN1CCC[C@H]1C[NH2+]CC 22073407 343078203 /nfs/dbraw/zinc/07/82/03/343078203.db2.gz YEJCKIHCGDIURR-NSHDSACASA-N 1 0 184.327 1.860 40 0 ADABRO CCC[NH2+]C[C@@H]1CCCN1CCC 22073418 343078223 /nfs/dbraw/zinc/07/82/23/343078223.db2.gz UWKIJTCAZMYQSY-NSHDSACASA-N 1 0 184.327 1.860 40 0 ADABRO CCC[NH2+]C[C@H]1CCCN1CCC 22073421 343078266 /nfs/dbraw/zinc/07/82/66/343078266.db2.gz UWKIJTCAZMYQSY-LLVKDONJSA-N 1 0 184.327 1.860 40 0 ADABRO CCCC[NH2+]C[C@@H]1CCCN1C 22073431 343078320 /nfs/dbraw/zinc/07/83/20/343078320.db2.gz UEIINEGMKGTLMM-JTQLQIEISA-N 1 0 170.300 1.470 40 0 ADABRO CCCCN1CCC[C@@H]1C[NH2+]CC 22073405 343078395 /nfs/dbraw/zinc/07/83/95/343078395.db2.gz YEJCKIHCGDIURR-LLVKDONJSA-N 1 0 184.327 1.860 40 0 ADABRO CCCC[NH2+]C[C@@H]1CCCCN1C 22073509 343078667 /nfs/dbraw/zinc/07/86/67/343078667.db2.gz NYTHZICFEQSYOU-NSHDSACASA-N 1 0 184.327 1.860 40 0 ADABRO CCCN1CCCC[C@H]1C[NH2+]CC 22073478 343078742 /nfs/dbraw/zinc/07/87/42/343078742.db2.gz MSBSQGYQUZFNHV-NSHDSACASA-N 1 0 184.327 1.860 40 0 ADABRO CCCCN1CCCC[C@@H]1C[NH2+]C 22073458 343078775 /nfs/dbraw/zinc/07/87/75/343078775.db2.gz HUKOUPNTAKKSRN-LLVKDONJSA-N 1 0 184.327 1.860 40 0 ADABRO CCCC[C@]([NH3+])(C(=O)OC)C(C)C 22114041 343078792 /nfs/dbraw/zinc/07/87/92/343078792.db2.gz YGDRVELYLXJUCP-SNVBAGLBSA-N 1 0 187.283 1.703 40 0 ADABRO CCC[NH2+]C[C@@H]1CCCCN1C 22073488 343078797 /nfs/dbraw/zinc/07/87/97/343078797.db2.gz JTJVIOHWGCQBLY-JTQLQIEISA-N 1 0 170.300 1.470 40 0 ADABRO CCCC[C@@]([NH3+])(C(=O)OC)C(C)C 22114044 343078849 /nfs/dbraw/zinc/07/88/49/343078849.db2.gz YGDRVELYLXJUCP-JTQLQIEISA-N 1 0 187.283 1.703 40 0 ADABRO CCCN1CCCC[C@H]1C[NH2+]C 22073456 343078863 /nfs/dbraw/zinc/07/88/63/343078863.db2.gz LLIMSZSJWFRWDD-JTQLQIEISA-N 1 0 170.300 1.470 40 0 ADABRO CCCCN1CCCC[C@H]1C[NH2+]C 22073460 343078915 /nfs/dbraw/zinc/07/89/15/343078915.db2.gz HUKOUPNTAKKSRN-NSHDSACASA-N 1 0 184.327 1.860 40 0 ADABRO CCC[NH2+]C[C@H]1CCCCN1C 22073490 343078924 /nfs/dbraw/zinc/07/89/24/343078924.db2.gz JTJVIOHWGCQBLY-SNVBAGLBSA-N 1 0 170.300 1.470 40 0 ADABRO CCCC[C@@]([NH3+])(C(=O)OC)C1CC1 22114038 343078970 /nfs/dbraw/zinc/07/89/70/343078970.db2.gz GNNDTGNPTVQIFH-JTQLQIEISA-N 1 0 185.267 1.457 40 0 ADABRO CCCN1CCCC[C@@H]1C[NH2+]C 22073454 343078978 /nfs/dbraw/zinc/07/89/78/343078978.db2.gz LLIMSZSJWFRWDD-SNVBAGLBSA-N 1 0 170.300 1.470 40 0 ADABRO CCCC[C@]([NH3+])(C(=O)OC)C1CC1 22114035 343078994 /nfs/dbraw/zinc/07/89/94/343078994.db2.gz GNNDTGNPTVQIFH-SNVBAGLBSA-N 1 0 185.267 1.457 40 0 ADABRO CCCN1CCCC[C@@H]1C[NH2+]CC 22073476 343079004 /nfs/dbraw/zinc/07/90/04/343079004.db2.gz MSBSQGYQUZFNHV-LLVKDONJSA-N 1 0 184.327 1.860 40 0 ADABRO CCCC[NH2+]C[C@H]1CCCCN1C 22073511 343079008 /nfs/dbraw/zinc/07/90/08/343079008.db2.gz NYTHZICFEQSYOU-LLVKDONJSA-N 1 0 184.327 1.860 40 0 ADABRO C[C@H](C[NH2+]Cc1ccccc1)N(C)C 22073540 343079014 /nfs/dbraw/zinc/07/90/14/343079014.db2.gz GUPDTGKZUBEQIJ-LLVKDONJSA-N 1 0 192.306 1.726 40 0 ADABRO CC[C@](C)(C(=O)OC)[NH+]1CCCC1 22123448 343079089 /nfs/dbraw/zinc/07/90/89/343079089.db2.gz CELCVNPOVZFJDE-SNVBAGLBSA-N 1 0 185.267 1.424 40 0 ADABRO CC[C@H](C(=O)OC)[NH+](CC)CC 22123153 343079119 /nfs/dbraw/zinc/07/91/19/343079119.db2.gz FYRPYDMKSCZVCI-MRVPVSSYSA-N 1 0 173.256 1.280 40 0 ADABRO CC[C@H](C(=O)OC)[N@@H+]1CCC[C@@H](C)C1 22123184 343079262 /nfs/dbraw/zinc/07/92/62/343079262.db2.gz IWMBTNCPWCTFMF-NXEZZACHSA-N 1 0 199.294 1.670 40 0 ADABRO CC[C@H](C(=O)OC)[NH+]1CCCCC1 22123169 343079276 /nfs/dbraw/zinc/07/92/76/343079276.db2.gz KWEMNZJZFGSVRN-SECBINFHSA-N 1 0 185.267 1.424 40 0 ADABRO CC[C@@](C)(C(=O)OC)[NH+]1CCCCC1 22123459 343079308 /nfs/dbraw/zinc/07/93/08/343079308.db2.gz JJBKUBHQCYXYNE-NSHDSACASA-N 1 0 199.294 1.814 40 0 ADABRO CC[C@](C)(C(=O)OC)[NH+]1CCCCC1 22123455 343079322 /nfs/dbraw/zinc/07/93/22/343079322.db2.gz JJBKUBHQCYXYNE-LLVKDONJSA-N 1 0 199.294 1.814 40 0 ADABRO CC[C@H](C(=O)OC)[NH+]1CCCCCC1 22123263 343079377 /nfs/dbraw/zinc/07/93/77/343079377.db2.gz KFSCIONNGVMGFN-SNVBAGLBSA-N 1 0 199.294 1.814 40 0 ADABRO CC[C@H](C(=O)OC)[N@@H+]1CCCC[C@@H]1C 22123176 343079395 /nfs/dbraw/zinc/07/93/95/343079395.db2.gz GVYZNXQWLOUPDX-VHSXEESVSA-N 1 0 199.294 1.812 40 0 ADABRO CC[C@H](C(=O)OC)[NH+]1CCC(C)CC1 22123192 343079431 /nfs/dbraw/zinc/07/94/31/343079431.db2.gz NUHAWOWYDRUVBR-SNVBAGLBSA-N 1 0 199.294 1.670 40 0 ADABRO CCCC[NH2+]CCNCC(F)(F)F 22579883 343081880 /nfs/dbraw/zinc/08/18/80/343081880.db2.gz SNKIERCAMOHJIB-UHFFFAOYSA-N 1 0 198.232 1.528 40 0 ADABRO CC[C@@H]([NH3+])c1cnn(C)c1C 22638074 343082235 /nfs/dbraw/zinc/08/22/35/343082235.db2.gz HMDSWMCOLXJQRT-MRVPVSSYSA-N 1 0 153.229 1.138 40 0 ADABRO CC[C@H]([NH3+])c1cnn(C)c1C 22638078 343082251 /nfs/dbraw/zinc/08/22/51/343082251.db2.gz HMDSWMCOLXJQRT-QMMMGPOBSA-N 1 0 153.229 1.138 40 0 ADABRO CC[C@@H]([NH3+])c1cn(CC)nc1C 22638057 343082284 /nfs/dbraw/zinc/08/22/84/343082284.db2.gz ZEIHRCFZJUJPMS-SECBINFHSA-N 1 0 167.256 1.621 40 0 ADABRO CN1CCC[C@H]1C[NH+]1CCCC1 22859184 343082346 /nfs/dbraw/zinc/08/23/46/343082346.db2.gz QXYPUAXZYCLIJM-JTQLQIEISA-N 1 0 168.284 1.176 40 0 ADABRO CC[C@H]([NH3+])c1cnn(CC)c1C 22638088 343082431 /nfs/dbraw/zinc/08/24/31/343082431.db2.gz FDHSZTCDUJOQAE-VIFPVBQESA-N 1 0 167.256 1.621 40 0 ADABRO CC[C@@H]([NH3+])c1cnn(CC)c1C 22638083 343082437 /nfs/dbraw/zinc/08/24/37/343082437.db2.gz FDHSZTCDUJOQAE-SECBINFHSA-N 1 0 167.256 1.621 40 0 ADABRO CC(C)[N@@H+]1[C@@H](C)CNC[C@H]1C 22910958 343082731 /nfs/dbraw/zinc/08/27/31/343082731.db2.gz MZNKZMVNGQSWIW-DTORHVGOSA-N 1 0 156.273 1.077 40 0 ADABRO CC1CC[NH+]([C@H]2CCC[C@@H]2N)CC1 23070351 343083332 /nfs/dbraw/zinc/08/33/32/343083332.db2.gz VKOKPRZNOQRUDZ-QWRGUYRKSA-N 1 0 182.311 1.598 40 0 ADABRO CC1CC[NH+]([C@@H]2CCC[C@@H]2N)CC1 23070350 343083497 /nfs/dbraw/zinc/08/34/97/343083497.db2.gz VKOKPRZNOQRUDZ-WDEREUQCSA-N 1 0 182.311 1.598 40 0 ADABRO CC1CC[NH+]([C@@H]2CCC[C@H]2N)CC1 23070353 343083554 /nfs/dbraw/zinc/08/35/54/343083554.db2.gz VKOKPRZNOQRUDZ-GHMZBOCLSA-N 1 0 182.311 1.598 40 0 ADABRO CC1CC[NH+]([C@H]2CCC[C@H]2N)CC1 23070354 343083590 /nfs/dbraw/zinc/08/35/90/343083590.db2.gz VKOKPRZNOQRUDZ-MNOVXSKESA-N 1 0 182.311 1.598 40 0 ADABRO CC1(C)Cc2ccccc2C(=[NH2+])N1 25978177 343087532 /nfs/dbraw/zinc/08/75/32/343087532.db2.gz UUCHKBVVQKJYQI-UHFFFAOYSA-N 1 0 174.247 1.727 40 0 ADABRO Cc1c[nH]c(C2CC[NH2+]CC2)n1 26461372 343088414 /nfs/dbraw/zinc/08/84/14/343088414.db2.gz HICVZTIMPONKLW-UHFFFAOYSA-N 1 0 165.240 1.185 40 0 in-vitro ADABRO Cc1cc(C)c(C)c(OCC(N)=[NH2+])c1 26516470 343089797 /nfs/dbraw/zinc/08/97/97/343089797.db2.gz UVJKAOOWNGMGIH-UHFFFAOYSA-N 1 0 192.262 1.927 40 0 ADABRO CC(C)[C@@H](O)C[NH2+]Cc1ccccc1 26897961 343090650 /nfs/dbraw/zinc/09/06/50/343090650.db2.gz HHRUMFIACFYYDP-LBPRGKRZSA-N 1 0 193.290 1.793 40 0 ADABRO C[C@H](O)[C@H](C)[NH2+]Cc1ccccc1 26897899 343090657 /nfs/dbraw/zinc/09/06/57/343090657.db2.gz LCIGJABCONSEBN-UWVGGRQHSA-N 1 0 179.263 1.546 40 0 ADABRO Cc1c(C(N)=[NH2+])c2ccccc2n1C 26895437 343090695 /nfs/dbraw/zinc/09/06/95/343090695.db2.gz KJPALUKQWXMZGX-UHFFFAOYSA-N 1 0 187.246 1.771 40 0 ADABRO C[C@H](O)[C@@H](C)[NH2+]Cc1ccccc1 26897895 343090771 /nfs/dbraw/zinc/09/07/71/343090771.db2.gz LCIGJABCONSEBN-ZJUUUORDSA-N 1 0 179.263 1.546 40 0 ADABRO C[NH2+]CCC(=O)c1ccc(F)cc1 27300655 343091198 /nfs/dbraw/zinc/09/11/98/343091198.db2.gz DSWJZIKGZBHNNO-UHFFFAOYSA-N 1 0 181.210 1.618 40 0 ADABRO Cc1ccccc1[C@]12C[NH2+]C[C@H]1C2 27550103 343091447 /nfs/dbraw/zinc/09/14/47/343091447.db2.gz XZXNQDCVMLECPM-ZYHUDNBSSA-N 1 0 173.259 1.856 40 0 in-vitro ADABRO Cc1ccc(COCC[NH3+])cc1 28522030 343091603 /nfs/dbraw/zinc/09/16/03/343091603.db2.gz BDMNHFFBILPZHS-UHFFFAOYSA-N 1 0 165.236 1.470 40 0 ADABRO C[C@H]([NH3+])COCc1ccc(F)cc1 28521552 343091613 /nfs/dbraw/zinc/09/16/13/343091613.db2.gz QVTQHVOOUFCOTP-QMMMGPOBSA-N 1 0 183.226 1.690 40 0 ADABRO CC1(C)C(=[NH2+])NSC2=C1CC(=O)C2 28294478 343091687 /nfs/dbraw/zinc/09/16/87/343091687.db2.gz ASOHDFXLGACATK-UHFFFAOYSA-N 1 0 196.275 1.649 40 0 ADABRO Cc1cccc(COCC[NH3+])c1 28522027 343091994 /nfs/dbraw/zinc/09/19/94/343091994.db2.gz XLJHCRHCQPFRMR-UHFFFAOYSA-N 1 0 165.236 1.470 40 0 ADABRO CN(C)C(=S)SC[NH+](C)C 31356874 343093440 /nfs/dbraw/zinc/09/34/40/343093440.db2.gz WGPLCRLRYUGWKC-UHFFFAOYSA-N 1 0 178.326 1.085 40 0 ADABRO CCCCC[NH+]1CCOCC1 31554834 343093787 /nfs/dbraw/zinc/09/37/87/343093787.db2.gz IERWMZNDJGYCIA-UHFFFAOYSA-N 1 0 157.257 1.509 40 0 ADABRO C[NH+](C)CSC1=NCCS1 31614383 343093790 /nfs/dbraw/zinc/09/37/90/343093790.db2.gz ORDRCTOFAHRNFY-UHFFFAOYSA-N 1 0 176.310 1.342 40 0 ADABRO C[N@@H+]1CCc2cc(N)sc2C1 31861647 343094404 /nfs/dbraw/zinc/09/44/04/343094404.db2.gz MJKBKIXBDBTREB-UHFFFAOYSA-N 1 0 168.265 1.318 40 0 ADABRO Cc1cn2c(C[NH3+])cnc2s1 31974085 343094672 /nfs/dbraw/zinc/09/46/72/343094672.db2.gz ICVFYKDTFFVHJR-UHFFFAOYSA-N 1 0 167.237 1.163 40 0 ADABRO Cc1cccn2c([C@H](C)[NH3+])cnc12 31911667 343094770 /nfs/dbraw/zinc/09/47/70/343094770.db2.gz SJSWXPKQRCOTCR-QMMMGPOBSA-N 1 0 175.235 1.662 40 0 ADABRO Cc1nc(NC(=O)CC[NH3+])sc1C 31963761 343094927 /nfs/dbraw/zinc/09/49/27/343094927.db2.gz DPMMRMARQLIVKT-UHFFFAOYSA-N 1 0 199.279 1.047 40 0 ADABRO Cc1cccc([C@H]2C[C@H]2[NH3+])c1 32005586 343095145 /nfs/dbraw/zinc/09/51/45/343095145.db2.gz RYKBYDBWVDJQET-NXEZZACHSA-N 1 0 147.221 1.810 40 0 ADABRO Cc1cccc([C@@H]2C[C@H]2[NH3+])c1 32005583 343095200 /nfs/dbraw/zinc/09/52/00/343095200.db2.gz RYKBYDBWVDJQET-VHSXEESVSA-N 1 0 147.221 1.810 40 0 ADABRO Cc1cccc([C@@H]2C[C@@H]2[NH3+])c1 32005578 343095251 /nfs/dbraw/zinc/09/52/51/343095251.db2.gz RYKBYDBWVDJQET-UWVGGRQHSA-N 1 0 147.221 1.810 40 0 ADABRO CN(C)c1ccc([C@@H]2C[C@@H]2[NH3+])cc1 32006942 343096208 /nfs/dbraw/zinc/09/62/08/343096208.db2.gz RFXSQJLTKLMDQG-QWRGUYRKSA-N 1 0 176.263 1.567 40 0 ADABRO CC(C)N(CC[NH3+])Cc1ccco1 32007622 343096496 /nfs/dbraw/zinc/09/64/96/343096496.db2.gz FWHOQXSGBXAMNE-UHFFFAOYSA-N 1 0 182.267 1.449 40 0 ADABRO C[NH+](C)Cc1cc[nH]c1 32225475 343101587 /nfs/dbraw/zinc/10/15/87/343101587.db2.gz HJEGIOSAQHGQIF-UHFFFAOYSA-N 1 0 124.187 1.076 40 0 ADABRO [NH3+]Cc1ccc2cccc(O)c2n1 32220082 343101255 /nfs/dbraw/zinc/10/12/55/343101255.db2.gz CKRNQNYGXBRTOB-UHFFFAOYSA-N 1 0 174.203 1.399 40 0 ADABRO CCC[N@@H+]1C[C@@H]2CC[C@H](C1)C2O 32629119 343103124 /nfs/dbraw/zinc/10/31/24/343103124.db2.gz CYCQSJNMNUERLZ-ULKQDVFKSA-N 1 0 169.268 1.099 40 0 ADABRO CCC[N@@H+]1C[C@@H]2CC[C@H](C1)C2=O 32629122 343103146 /nfs/dbraw/zinc/10/31/46/343103146.db2.gz OWVPKAYXJLCICH-DTORHVGOSA-N 1 0 167.252 1.307 40 0 ADABRO CC(C)[N@@H+]1C[C@@H]2CC[C@H](C1)C2=O 32629114 343103197 /nfs/dbraw/zinc/10/31/97/343103197.db2.gz PKRSHJSQEQZFSE-DTORHVGOSA-N 1 0 167.252 1.306 40 0 ADABRO CC(C)[N@@H+]1C[C@@H]2CC[C@H](C1)C2O 32629112 343103229 /nfs/dbraw/zinc/10/32/29/343103229.db2.gz ATWYZKIOJNYWNJ-ULKQDVFKSA-N 1 0 169.268 1.098 40 0 ADABRO C[C@H]([NH3+])c1ccc2ncncc2c1 32914888 343103821 /nfs/dbraw/zinc/10/38/21/343103821.db2.gz JWSQHNZTPPGHRR-ZETCQYMHSA-N 1 0 173.219 1.650 40 0 ADABRO CCC1=[NH+]CCC1 33505674 343105043 /nfs/dbraw/zinc/10/50/43/343105043.db2.gz MEPINLVYDXPOSN-UHFFFAOYSA-N 1 0 97.161 1.631 40 0 in-vitro ADABRO C[s+]1cccc1 33599093 343105396 /nfs/dbraw/zinc/10/53/96/343105396.db2.gz WRXCHKFRTJJEBX-UHFFFAOYSA-N 1 0 99.178 1.973 40 0 ADABRO C[N@@H+]1CCC[C@@H](c2ccccn2)C1 33608777 343105864 /nfs/dbraw/zinc/10/58/64/343105864.db2.gz QSRDMJLZGFNRPM-SNVBAGLBSA-N 1 0 176.263 1.891 40 0 ADABRO C[C@H]1C=CC[C@H](C)[NH2+]1 33802587 343106419 /nfs/dbraw/zinc/10/64/19/343106419.db2.gz BYKSINWBBKKRQC-BQBZGAKWSA-N 1 0 111.188 1.313 40 0 ADABRO C[C@@H]1C=CC[C@@H](C)[NH2+]1 33802588 343106604 /nfs/dbraw/zinc/10/66/04/343106604.db2.gz BYKSINWBBKKRQC-RNFRBKRXSA-N 1 0 111.188 1.313 40 0 ADABRO C[C@H]1C=CC[C@@H](C)[NH2+]1 33802586 343106609 /nfs/dbraw/zinc/10/66/09/343106609.db2.gz BYKSINWBBKKRQC-NKWVEPMBSA-N 1 0 111.188 1.313 40 0 ADABRO C[C@H]1CC=C[C@@H](C)[NH2+]1 33802589 343106743 /nfs/dbraw/zinc/10/67/43/343106743.db2.gz BYKSINWBBKKRQC-RQJHMYQMSA-N 1 0 111.188 1.313 40 0 ADABRO C[N@H+](CCO)Cc1cccc(F)c1 33995016 343108936 /nfs/dbraw/zinc/10/89/36/343108936.db2.gz QCLVWJDMUDVXCM-UHFFFAOYSA-N 1 0 183.226 1.250 40 0 ADABRO CC1(C)[C@H]2CC[C@H]([NH3+])[C@@H]1C2 34064833 343109298 /nfs/dbraw/zinc/10/92/98/343109298.db2.gz VFQYFRUGGATHGJ-FXQIFTODSA-N 1 0 139.242 1.770 40 0 ADABRO CC1(C)C([NH3+])C1(C)C 34071500 343109698 /nfs/dbraw/zinc/10/96/98/343109698.db2.gz KSAYLAYKWFYDET-UHFFFAOYSA-N 1 0 113.204 1.380 40 0 in-vitro ADABRO C[C@H]([NH3+])CCc1cccnc1 34088735 343110303 /nfs/dbraw/zinc/11/03/03/343110303.db2.gz KBOALNGTKBBWOW-QMMMGPOBSA-N 1 0 150.225 1.361 40 0 ADABRO C[N@@H+]1CCC[C@@H]1c1cnccn1 34111781 343110957 /nfs/dbraw/zinc/11/09/57/343110957.db2.gz ADPINJKHIAKNBO-SECBINFHSA-N 1 0 163.224 1.243 40 0 ADABRO CC[n+]1cccc(C(C)=O)c1 34181980 343112982 /nfs/dbraw/zinc/11/29/82/343112982.db2.gz IFSVZWDUTFTCTJ-UHFFFAOYSA-N 1 0 150.201 1.197 40 0 ADABRO Cc1cccnc1NCCC[NH3+] 34287969 343115594 /nfs/dbraw/zinc/11/55/94/343115594.db2.gz LQVVPVYSYDCLFY-UHFFFAOYSA-N 1 0 165.240 1.151 40 0 ADABRO CN(C)C1=[NH+]CCc2ccccc21 34278657 343115745 /nfs/dbraw/zinc/11/57/45/343115745.db2.gz NFIGDGYBENCNGU-UHFFFAOYSA-N 1 0 174.247 1.551 40 0 ADABRO C[NH+](C)[C@](C)(CO)c1cccs1 34335455 343116949 /nfs/dbraw/zinc/11/69/49/343116949.db2.gz HWAYRYLDFIVGAQ-SECBINFHSA-N 1 0 185.292 1.517 40 0 ADABRO C[C@H](CC[NH3+])c1ccncc1 34360171 343117304 /nfs/dbraw/zinc/11/73/04/343117304.db2.gz QXDRXJVROBDWIJ-MRVPVSSYSA-N 1 0 150.225 1.534 40 0 ADABRO C[C@]1([NH3+])CC(F)(F)[C@@]1(F)Cl 34369397 343117316 /nfs/dbraw/zinc/11/73/16/343117316.db2.gz XEYYCHMTHKYPKF-WVZVXSGGSA-N 1 0 173.565 1.647 40 0 ADABRO C[C@@]1([NH3+])CC(F)(F)[C@@]1(F)Cl 34369398 343117330 /nfs/dbraw/zinc/11/73/30/343117330.db2.gz XEYYCHMTHKYPKF-NQXXGFSBSA-N 1 0 173.565 1.647 40 0 ADABRO C[C@@]1([NH3+])CC(F)(F)[C@]1(F)Cl 34369400 343117586 /nfs/dbraw/zinc/11/75/86/343117586.db2.gz XEYYCHMTHKYPKF-WUJLRWPWSA-N 1 0 173.565 1.647 40 0 ADABRO C[C@]1([NH3+])CC(F)(F)[C@]1(F)Cl 34369399 343117595 /nfs/dbraw/zinc/11/75/95/343117595.db2.gz XEYYCHMTHKYPKF-UCORVYFPSA-N 1 0 173.565 1.647 40 0 ADABRO CC1CCC([NH2+][C@@H](C)CO)CC1 35603697 343134342 /nfs/dbraw/zinc/13/43/42/343134342.db2.gz KSDLHSRKKQKERS-KYHHOPLUSA-N 1 0 171.284 1.536 40 0 ADABRO Cc1ccc([C@@H]2CC[C@@H](CO)[NH2+]2)cc1 34414598 343118933 /nfs/dbraw/zinc/11/89/33/343118933.db2.gz VFNUCTFIJUMCFE-RYUDHWBXSA-N 1 0 191.274 1.780 40 0 ADABRO C[NH+](C)[C@@H](CO)c1ccccc1 34518968 343120713 /nfs/dbraw/zinc/12/07/13/343120713.db2.gz RDSMPQNNVZOQRI-JTQLQIEISA-N 1 0 165.236 1.282 40 0 ADABRO C[NH+](C)[C@H](CO)c1ccccc1 34518969 343120753 /nfs/dbraw/zinc/12/07/53/343120753.db2.gz RDSMPQNNVZOQRI-SNVBAGLBSA-N 1 0 165.236 1.282 40 0 ADABRO CC1(C)[C@H]2C[C@H]([NH3+])[C@](C)(O)[C@@H]1C2 34589082 343122496 /nfs/dbraw/zinc/12/24/96/343122496.db2.gz LGVDAZQPWJBBGX-BDNRQGISSA-N 1 0 169.268 1.131 40 0 ADABRO C[NH+](C)[C@H]1[C@H]2CC[C@@](C)([C@H]1O)C2(C)C 34599740 343123052 /nfs/dbraw/zinc/12/30/52/343123052.db2.gz ZDEYHASQASZDRQ-WDCWCFNPSA-N 1 0 197.322 1.734 40 0 in-vitro ADABRO C[C@H]1CC(=O)C[C@@H](C)[N@@H+]1C 34598974 343123260 /nfs/dbraw/zinc/12/32/60/343123260.db2.gz YHUNCTAOWLYFHG-KNVOCYPGSA-N 1 0 141.214 1.058 40 0 ADABRO CC[C@H](C)NC(=O)[C@H]([NH3+])[C@H](C)CC 34754841 343124859 /nfs/dbraw/zinc/12/48/59/343124859.db2.gz MGGGBJJNLFCEPU-HRDYMLBCSA-N 1 0 186.299 1.275 40 0 ADABRO C[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1O 34770635 343124991 /nfs/dbraw/zinc/12/49/91/343124991.db2.gz NTDFIGIMQABQLD-JQWIXIFHSA-N 1 0 191.274 1.499 40 0 in-vitro ADABRO Cc1cc([C@H](N)C[NH3+])ccc1F 34781585 343125043 /nfs/dbraw/zinc/12/50/43/343125043.db2.gz XCDGHQZAQIVSRD-SECBINFHSA-N 1 0 168.215 1.093 40 0 ADABRO Cc1cc([C@@H](N)C[NH3+])ccc1F 34781587 343125131 /nfs/dbraw/zinc/12/51/31/343125131.db2.gz XCDGHQZAQIVSRD-VIFPVBQESA-N 1 0 168.215 1.093 40 0 ADABRO C[NH+](C)C[C@@H]1CSC(=N)S1 34897459 343125558 /nfs/dbraw/zinc/12/55/58/343125558.db2.gz XCMPHSVHEXXFBQ-RXMQYKEDSA-N 1 0 176.310 1.331 40 0 ADABRO Cc1ccc(C[N@H+](C)CCO)cc1 35116461 343128395 /nfs/dbraw/zinc/12/83/95/343128395.db2.gz JKDITVMIGDEGFA-UHFFFAOYSA-N 1 0 179.263 1.419 40 0 ADABRO CC[C@H](C)[NH2+]C[C@H](C)C(=O)OC 35133476 343128762 /nfs/dbraw/zinc/12/87/62/343128762.db2.gz NXMVSQWKGNGRHO-YUMQZZPRSA-N 1 0 173.256 1.184 40 0 ADABRO CCC(CC)[NH2+]C[C@@H](C)C(=O)OC 35133583 343129106 /nfs/dbraw/zinc/12/91/06/343129106.db2.gz VKWPSIDWYQTVCP-MRVPVSSYSA-N 1 0 187.283 1.574 40 0 ADABRO CC[C@H](C)[NH2+]C[C@@H](C)C(=O)OC 35133474 343129115 /nfs/dbraw/zinc/12/91/15/343129115.db2.gz NXMVSQWKGNGRHO-SFYZADRCSA-N 1 0 173.256 1.184 40 0 ADABRO CCCC[NH2+]Cc1ccnn1C 35273532 343130922 /nfs/dbraw/zinc/13/09/22/343130922.db2.gz RWVKNUQXJKJDBR-UHFFFAOYSA-N 1 0 167.256 1.310 40 0 ADABRO CC[C@H]([NH3+])COc1ccccn1 35287229 343131838 /nfs/dbraw/zinc/13/18/38/343131838.db2.gz VPNQWGFAGFPOEJ-QMMMGPOBSA-N 1 0 166.224 1.198 40 0 ADABRO CC[C@@H]([NH3+])COc1ccccn1 35287230 343131861 /nfs/dbraw/zinc/13/18/61/343131861.db2.gz VPNQWGFAGFPOEJ-MRVPVSSYSA-N 1 0 166.224 1.198 40 0 ADABRO CC(C)[NH2+]Cc1ccoc1 35572361 343133036 /nfs/dbraw/zinc/13/30/36/343133036.db2.gz AHLWUUPJZWNVMU-UHFFFAOYSA-N 1 0 139.198 1.778 40 0 ADABRO Cc1cc(C)n(C[NH+]2CCCCC2)n1 35569207 343133281 /nfs/dbraw/zinc/13/32/81/343133281.db2.gz YDWBZRKIPXAGRV-UHFFFAOYSA-N 1 0 193.294 1.943 40 0 ADABRO C[C@H](O)C[NH2+][C@@H](C)c1ccncc1 35601995 343133478 /nfs/dbraw/zinc/13/34/78/343133478.db2.gz ZYSICCPNJBVIEL-IUCAKERBSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@H]([NH2+]C[C@@H](C)O)c1ccccn1 35602000 343133567 /nfs/dbraw/zinc/13/35/67/343133567.db2.gz GZVVSXLMMMQDIY-BDAKNGLRSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@H](O)C[NH2+][C@H](C)c1cccnc1 35601993 343133595 /nfs/dbraw/zinc/13/35/95/343133595.db2.gz QJLXIXDIUMWQAQ-DTWKUNHWSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@H]([NH2+]C[C@@H](C)O)c1cccnc1 35601992 343133628 /nfs/dbraw/zinc/13/36/28/343133628.db2.gz QJLXIXDIUMWQAQ-BDAKNGLRSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@H](O)C[NH2+][C@H](C)c1ccccn1 35602001 343133653 /nfs/dbraw/zinc/13/36/53/343133653.db2.gz GZVVSXLMMMQDIY-DTWKUNHWSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@H]([NH2+]C[C@@H](C)O)c1ccncc1 35601996 343133717 /nfs/dbraw/zinc/13/37/17/343133717.db2.gz ZYSICCPNJBVIEL-BDAKNGLRSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@H](O)C[NH2+][C@@H](C)c1cccnc1 35601991 343133773 /nfs/dbraw/zinc/13/37/73/343133773.db2.gz QJLXIXDIUMWQAQ-IUCAKERBSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@H](O)C[NH2+][C@H](C)c1ccncc1 35601997 343133831 /nfs/dbraw/zinc/13/38/31/343133831.db2.gz ZYSICCPNJBVIEL-DTWKUNHWSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@H](O)C[NH2+][C@@H](C)c1ccccn1 35601999 343133841 /nfs/dbraw/zinc/13/38/41/343133841.db2.gz GZVVSXLMMMQDIY-IUCAKERBSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@H](CO)[NH2+][C@H](C)c1ccncc1 35603331 343133958 /nfs/dbraw/zinc/13/39/58/343133958.db2.gz CBUYFWOJUWTFCD-RKDXNWHRSA-N 1 0 180.251 1.113 40 0 ADABRO C[C@H]([NH2+][C@H](C)CO)c1ccncc1 35603327 343134118 /nfs/dbraw/zinc/13/41/18/343134118.db2.gz CBUYFWOJUWTFCD-BDAKNGLRSA-N 1 0 180.251 1.113 40 0 ADABRO CCC1CCC([NH2+][C@@H](C)CO)CC1 35603675 343134125 /nfs/dbraw/zinc/13/41/25/343134125.db2.gz HGKUWSOPMHKIKQ-WHXUTIOJSA-N 1 0 185.311 1.926 40 0 ADABRO C[C@H]([NH2+][C@H](C)CO)c1cccnc1 35603319 343134129 /nfs/dbraw/zinc/13/41/29/343134129.db2.gz BCYIXIRRDVSPPU-BDAKNGLRSA-N 1 0 180.251 1.113 40 0 ADABRO CC1CCC([NH2+][C@H](C)CO)CC1 35603699 343134191 /nfs/dbraw/zinc/13/41/91/343134191.db2.gz KSDLHSRKKQKERS-HWOCKDDLSA-N 1 0 171.284 1.536 40 0 ADABRO C[C@H](CO)[NH2+]CC1CCCCC1 35603572 343134235 /nfs/dbraw/zinc/13/42/35/343134235.db2.gz RMLIGAVDLAXPRC-SECBINFHSA-N 1 0 171.284 1.537 40 0 ADABRO C[C@H](CO)[NH2+][C@H](C)c1cccnc1 35603323 343134313 /nfs/dbraw/zinc/13/43/13/343134313.db2.gz BCYIXIRRDVSPPU-RKDXNWHRSA-N 1 0 180.251 1.113 40 0 ADABRO CC(C)c1cc(COCC[NH3+])on1 35655614 343136056 /nfs/dbraw/zinc/13/60/56/343136056.db2.gz PRKOJEUDHODQQV-UHFFFAOYSA-N 1 0 184.239 1.273 40 0 ADABRO CCC1=NO[C@@](C)(C[NH2+]C)C1 35655730 343136063 /nfs/dbraw/zinc/13/60/63/343136063.db2.gz HYFAULIKVSHLEN-MRVPVSSYSA-N 1 0 156.229 1.151 40 0 ADABRO CC[C@@]1(C[NH2+]C)CC(C)=NO1 35655733 343136066 /nfs/dbraw/zinc/13/60/66/343136066.db2.gz GOFLWBOTDBXNDS-QMMMGPOBSA-N 1 0 156.229 1.151 40 0 ADABRO CC[C@@]1(C[NH3+])CC(C(C)C)=NO1 35655719 343136141 /nfs/dbraw/zinc/13/61/41/343136141.db2.gz LMGVLSUSCFOAKB-VIFPVBQESA-N 1 0 170.256 1.526 40 0 ADABRO CC[C@]1(C[NH2+]C)CC(C)=NO1 35655732 343136145 /nfs/dbraw/zinc/13/61/45/343136145.db2.gz GOFLWBOTDBXNDS-MRVPVSSYSA-N 1 0 156.229 1.151 40 0 ADABRO CC[C@]1(C[NH3+])CC(C(C)C)=NO1 35655718 343136219 /nfs/dbraw/zinc/13/62/19/343136219.db2.gz LMGVLSUSCFOAKB-SECBINFHSA-N 1 0 170.256 1.526 40 0 ADABRO CCC1=NO[C@](CC)(C[NH3+])C1 35655711 343136267 /nfs/dbraw/zinc/13/62/67/343136267.db2.gz FHVNESMOFBWLAH-QMMMGPOBSA-N 1 0 156.229 1.280 40 0 ADABRO CC[C@H](C(=O)OC)[N@@H+]1CCC[C@H](C)C1 35655755 343136272 /nfs/dbraw/zinc/13/62/72/343136272.db2.gz IWMBTNCPWCTFMF-VHSXEESVSA-N 1 0 199.294 1.670 40 0 ADABRO CC(C)c1ccc([C@H](N)C[NH3+])cc1 35677100 343136523 /nfs/dbraw/zinc/13/65/23/343136523.db2.gz HXPNABRPCXFBBN-LLVKDONJSA-N 1 0 178.279 1.769 40 0 ADABRO CC(C)c1ccc([C@@H](N)C[NH3+])cc1 35677101 343136562 /nfs/dbraw/zinc/13/65/62/343136562.db2.gz HXPNABRPCXFBBN-NSHDSACASA-N 1 0 178.279 1.769 40 0 ADABRO CCc1ccc([C@H](N)C[NH3+])cc1 35677068 343136768 /nfs/dbraw/zinc/13/67/68/343136768.db2.gz TVIRYCQOSWAKEM-SNVBAGLBSA-N 1 0 164.252 1.208 40 0 ADABRO CCc1ccc([C@@H](N)C[NH3+])cc1 35677069 343136776 /nfs/dbraw/zinc/13/67/76/343136776.db2.gz TVIRYCQOSWAKEM-JTQLQIEISA-N 1 0 164.252 1.208 40 0 ADABRO C[C@H]([NH3+])C(=O)N(C)Cc1ccsc1 35719300 343137225 /nfs/dbraw/zinc/13/72/25/343137225.db2.gz RXISAMZRDSMQIJ-ZETCQYMHSA-N 1 0 198.291 1.054 40 0 ADABRO CN(CC[NH3+])Cc1ccsc1 35719247 343137271 /nfs/dbraw/zinc/13/72/71/343137271.db2.gz JTUFFOJICWXKMU-UHFFFAOYSA-N 1 0 170.281 1.139 40 0 ADABRO C[N@H+](CCO)Cc1ccsc1 35719658 343137323 /nfs/dbraw/zinc/13/73/23/343137323.db2.gz BNCJZBJNFOCJPH-UHFFFAOYSA-N 1 0 171.265 1.172 40 0 ADABRO CCCCC[NH2+][C@H](C)CC(=O)OC 35747677 343138503 /nfs/dbraw/zinc/13/85/03/343138503.db2.gz CHVZCJFVVUCBRH-SECBINFHSA-N 1 0 187.283 1.718 40 0 ADABRO CCCCC[NH2+][C@@H](C)CC(=O)OC 35747675 343138505 /nfs/dbraw/zinc/13/85/05/343138505.db2.gz CHVZCJFVVUCBRH-VIFPVBQESA-N 1 0 187.283 1.718 40 0 ADABRO [NH3+]CCN1C[C@H]2CCC[C@H](C2)C1 36067494 343140528 /nfs/dbraw/zinc/14/05/28/343140528.db2.gz KPDHTUKIBOXPDD-AOOOYVTPSA-N 1 0 168.284 1.067 40 0 ADABRO CC[C@@H]1CCC[N@H+](CCN)C1 36169010 343141166 /nfs/dbraw/zinc/14/11/66/343141166.db2.gz VUOPYJZWNIBDDE-SECBINFHSA-N 1 0 156.273 1.067 40 0 in-vitro ADABRO Cc1ccc2[nH+]c(C)c(N)n2c1 36222205 343141757 /nfs/dbraw/zinc/14/17/57/343141757.db2.gz MIETYAQHSFNPIN-UHFFFAOYSA-N 1 0 161.208 1.533 40 0 ADABRO C[C@H]([NH3+])c1cccc2c[nH]nc12 36533341 343146568 /nfs/dbraw/zinc/14/65/68/343146568.db2.gz HCYNVWJCCNTOAB-LURJTMIESA-N 1 0 161.208 1.583 40 0 ADABRO C[C@H]([NH3+])c1cccc2cn(C)nc12 36533368 343146576 /nfs/dbraw/zinc/14/65/76/343146576.db2.gz KLHFTTBZNKKZAM-ZETCQYMHSA-N 1 0 175.235 1.593 40 0 ADABRO C[C@H]([NH3+])c1ccc2c[nH]nc2c1 36533337 343146916 /nfs/dbraw/zinc/14/69/16/343146916.db2.gz ISICSULKCIQDTI-LURJTMIESA-N 1 0 161.208 1.583 40 0 ADABRO C[C@H]([NH3+])c1ccc2n[nH]cc2c1 36533333 343146579 /nfs/dbraw/zinc/14/65/79/343146579.db2.gz XAOQGHCTRDZPSK-LURJTMIESA-N 1 0 161.208 1.583 40 0 in-vitro ADABRO C[C@H]([NH3+])c1ccc2c(cnn2C)c1 36533349 343146662 /nfs/dbraw/zinc/14/66/62/343146662.db2.gz ORRCLQXYFMBRMV-ZETCQYMHSA-N 1 0 175.235 1.593 40 0 ADABRO C[C@H]([NH3+])c1ccc2cnn(C)c2c1 36533345 343146731 /nfs/dbraw/zinc/14/67/31/343146731.db2.gz XGALVTPNDQHOPD-ZETCQYMHSA-N 1 0 175.235 1.593 40 0 ADABRO C[C@H]([NH3+])c1cccc2nn(C)cc12 36533356 343146763 /nfs/dbraw/zinc/14/67/63/343146763.db2.gz SPNFRJLXHASAQJ-ZETCQYMHSA-N 1 0 175.235 1.593 40 0 ADABRO C[C@H]([NH3+])c1cccc2n[nH]cc12 36533329 343146784 /nfs/dbraw/zinc/14/67/84/343146784.db2.gz PZHSBPNNDBCETB-LURJTMIESA-N 1 0 161.208 1.583 40 0 in-vitro ADABRO C[NH+](C)Cc1ccc2n[nH]cc2c1 36533268 343146905 /nfs/dbraw/zinc/14/69/05/343146905.db2.gz HFQBQDXXXNJHAC-UHFFFAOYSA-N 1 0 175.235 1.625 40 0 ADABRO CCc1ccccc1OCC(N)=[NH2+] 36669477 343147058 /nfs/dbraw/zinc/14/70/58/343147058.db2.gz ZMMFCOCKSLRWOE-UHFFFAOYSA-N 1 0 178.235 1.564 40 0 ADABRO C[C@H](C[NH3+])COC1CCCC1 36678207 343147522 /nfs/dbraw/zinc/14/75/22/343147522.db2.gz QSDKLOFOVYILSO-MRVPVSSYSA-N 1 0 157.257 1.540 40 0 ADABRO CC(C)c1nccn1C[C@@H](C)C[NH3+] 36678009 343147587 /nfs/dbraw/zinc/14/75/87/343147587.db2.gz IFUDYUYVPNWGQF-VIFPVBQESA-N 1 0 181.283 1.601 40 0 ADABRO CC(C)c1nccn1C[C@H](C)C[NH3+] 36678010 343147687 /nfs/dbraw/zinc/14/76/87/343147687.db2.gz IFUDYUYVPNWGQF-SECBINFHSA-N 1 0 181.283 1.601 40 0 ADABRO C[NH2+]CCSC(C)(C)C 36720711 343148130 /nfs/dbraw/zinc/14/81/30/343148130.db2.gz CNCYLTHGSLKWSI-UHFFFAOYSA-N 1 0 147.287 1.738 40 0 ADABRO CC(C)c1nc(C2([NH3+])CCC2)no1 36763926 343149509 /nfs/dbraw/zinc/14/95/09/343149509.db2.gz WQPWWBXBRXLMTB-UHFFFAOYSA-N 1 0 181.239 1.531 40 0 ADABRO CC[C@@H]([NH3+])c1noc(C2CC2)n1 36764350 343149563 /nfs/dbraw/zinc/14/95/63/343149563.db2.gz RBWNSBFGWOKBTH-ZCFIWIBFSA-N 1 0 167.212 1.357 40 0 ADABRO CC[C@H]([NH3+])c1noc(C2CC2)n1 36764347 343149673 /nfs/dbraw/zinc/14/96/73/343149673.db2.gz RBWNSBFGWOKBTH-LURJTMIESA-N 1 0 167.212 1.357 40 0 ADABRO COC(=O)CC[N@H+](C)[C@@H](C)C(C)C 36787688 343150607 /nfs/dbraw/zinc/15/06/07/343150607.db2.gz ULESMBUMNAWOOA-VIFPVBQESA-N 1 0 187.283 1.526 40 0 ADABRO COC(=O)CC[N@H+](C)[C@H](C)C(C)C 36787687 343150761 /nfs/dbraw/zinc/15/07/61/343150761.db2.gz ULESMBUMNAWOOA-SECBINFHSA-N 1 0 187.283 1.526 40 0 ADABRO CCC[C@H]([NH3+])CN1CCSCC1 36873600 343152020 /nfs/dbraw/zinc/15/20/20/343152020.db2.gz PAMRCVLORVSKMP-VIFPVBQESA-N 1 0 188.340 1.163 40 0 ADABRO CCC[C@@H]([NH3+])CN1CCSCC1 36873601 343152058 /nfs/dbraw/zinc/15/20/58/343152058.db2.gz PAMRCVLORVSKMP-SECBINFHSA-N 1 0 188.340 1.163 40 0 ADABRO Cc1nc([C@@H]2CCCC[NH2+]2)[nH]c1C 36876539 343152646 /nfs/dbraw/zinc/15/26/46/343152646.db2.gz KASZGCZZGGXXJZ-VIFPVBQESA-N 1 0 179.267 1.841 40 0 in-vitro ADABRO Cc1nc([C@H]2CCCC[NH2+]2)[nH]c1C 36876540 343152807 /nfs/dbraw/zinc/15/28/07/343152807.db2.gz KASZGCZZGGXXJZ-SECBINFHSA-N 1 0 179.267 1.841 40 0 in-vitro ADABRO Cc1cc(C)c(C(N)=[NH2+])c(C)c1 36893260 343153334 /nfs/dbraw/zinc/15/33/34/343153334.db2.gz PPOFOVNFTNQLDY-UHFFFAOYSA-N 1 0 162.236 1.896 40 0 ADABRO CCCCC[NH2+]Cc1ccnn1C 36901048 343154013 /nfs/dbraw/zinc/15/40/13/343154013.db2.gz WVYJOZAPXFDNIF-UHFFFAOYSA-N 1 0 181.283 1.700 40 0 ADABRO CC(C)[NH2+]CCc1ccncc1 36923873 343154844 /nfs/dbraw/zinc/15/48/44/343154844.db2.gz TYQJCPFOIMPJLQ-UHFFFAOYSA-N 1 0 164.252 1.622 40 0 ADABRO CCC[NH2+]Cc1cnn(C)c1C 36947851 343155830 /nfs/dbraw/zinc/15/58/30/343155830.db2.gz UNEHHSFOLQSIQG-UHFFFAOYSA-N 1 0 167.256 1.228 40 0 ADABRO Cc1cccc(C2([NH3+])CCOCC2)c1 36962349 343156252 /nfs/dbraw/zinc/15/62/52/343156252.db2.gz VUMRVEDJUJTXMC-UHFFFAOYSA-N 1 0 191.274 1.959 40 0 ADABRO CN(C[C@@H]1CCCC[NH2+]1)C1CC1 37081292 343158274 /nfs/dbraw/zinc/15/82/74/343158274.db2.gz HCPUVHHUXWCSEC-VIFPVBQESA-N 1 0 168.284 1.223 40 0 ADABRO CN(C[C@H]1CCCC[NH2+]1)C1CC1 37081293 343158692 /nfs/dbraw/zinc/15/86/92/343158692.db2.gz HCPUVHHUXWCSEC-SECBINFHSA-N 1 0 168.284 1.223 40 0 ADABRO C[C@H]1CCC[C@@H]([NH2+]CC(=O)N(C)C)C1 37114462 343160310 /nfs/dbraw/zinc/16/03/10/343160310.db2.gz NFKIJZRWGYBCKI-VHSXEESVSA-N 1 0 198.310 1.243 40 0 ADABRO C[C@H]1C[NH2+][C@@H]2CCCC[C@@H]2O1 37117000 343160352 /nfs/dbraw/zinc/16/03/52/343160352.db2.gz OBXYMHAJTBIDRM-YIZRAAEISA-N 1 0 155.241 1.306 40 0 ADABRO C[C@H]1C[NH2+][C@H]2CCCC[C@@H]2O1 37117002 343160639 /nfs/dbraw/zinc/16/06/39/343160639.db2.gz OBXYMHAJTBIDRM-CIUDSAMLSA-N 1 0 155.241 1.306 40 0 ADABRO Cc1ccc([C@H](C[NH3+])N(C)C)cc1C 37179970 343161951 /nfs/dbraw/zinc/16/19/51/343161951.db2.gz RSVBFMJFRYEDRM-LBPRGKRZSA-N 1 0 192.306 1.865 40 0 ADABRO Cc1ccc([C@@H](C[NH3+])N(C)C)cc1C 37179968 343162081 /nfs/dbraw/zinc/16/20/81/343162081.db2.gz RSVBFMJFRYEDRM-GFCCVEGCSA-N 1 0 192.306 1.865 40 0 ADABRO C[C@H]([NH2+]CC(N)=O)C1CCCCC1 37183919 343162477 /nfs/dbraw/zinc/16/24/77/343162477.db2.gz HDRLUDIDDCVOHX-QMMMGPOBSA-N 1 0 184.283 1.030 40 0 ADABRO CN(C)C(=O)C[NH2+]CC1CCCCC1 37207482 343162770 /nfs/dbraw/zinc/16/27/70/343162770.db2.gz LQIWLMHTNLSQSS-UHFFFAOYSA-N 1 0 198.310 1.245 40 0 ADABRO C[C@H]([NH2+]CCCO)C1CCCCC1 37236461 343163278 /nfs/dbraw/zinc/16/32/78/343163278.db2.gz AUMRFMCPUSSUHZ-JTQLQIEISA-N 1 0 185.311 1.927 40 0 ADABRO Cc1cccc(N2CC[C@@H]([NH3+])C2)c1C 37241822 343163571 /nfs/dbraw/zinc/16/35/71/343163571.db2.gz WXFZOKRXJSXVAG-LLVKDONJSA-N 1 0 190.290 1.841 40 0 ADABRO Cc1ccc(N2CC[C@H]([NH3+])C2)cc1C 37241798 343163698 /nfs/dbraw/zinc/16/36/98/343163698.db2.gz YDUHGJAVJRUAJF-NSHDSACASA-N 1 0 190.290 1.841 40 0 ADABRO Cc1ccc(N2CC[C@H]([NH3+])C2)c(C)c1 37241778 343163700 /nfs/dbraw/zinc/16/37/00/343163700.db2.gz XNXPMIYIECDABE-NSHDSACASA-N 1 0 190.290 1.841 40 0 ADABRO Cc1cccc(N2CC[C@H]([NH3+])C2)c1C 37241820 343163792 /nfs/dbraw/zinc/16/37/92/343163792.db2.gz WXFZOKRXJSXVAG-NSHDSACASA-N 1 0 190.290 1.841 40 0 ADABRO Cc1ccc(N2CC[C@@H]([NH3+])C2)cc1C 37241800 343163794 /nfs/dbraw/zinc/16/37/94/343163794.db2.gz YDUHGJAVJRUAJF-LLVKDONJSA-N 1 0 190.290 1.841 40 0 ADABRO CCc1ccc(CNCC[NH3+])cc1 37246280 343164420 /nfs/dbraw/zinc/16/44/20/343164420.db2.gz UQUSSMCVPBFWIQ-UHFFFAOYSA-N 1 0 178.279 1.297 40 0 ADABRO CN(CC[NH3+])Cc1cccc(Cl)c1 37267989 343164525 /nfs/dbraw/zinc/16/45/25/343164525.db2.gz MAAYIXSUCPLPIG-UHFFFAOYSA-N 1 0 198.697 1.731 40 0 ADABRO C[C@H]([NH2+]C[C@@H](C)O)C1CCCCC1 37257774 343164603 /nfs/dbraw/zinc/16/46/03/343164603.db2.gz FEPYGTPGGGAFLH-ZJUUUORDSA-N 1 0 185.311 1.926 40 0 ADABRO CC[C@H](C)C[NH2+]C1CCN(C)CC1 37267038 343164621 /nfs/dbraw/zinc/16/46/21/343164621.db2.gz IQYNNUUOGCPSMD-JTQLQIEISA-N 1 0 184.327 1.716 40 0 ADABRO C[C@H]([NH2+][C@H](C)CO)C1CCCCC1 37258474 343164715 /nfs/dbraw/zinc/16/47/15/343164715.db2.gz QYZFFUCZNPBWCH-ZJUUUORDSA-N 1 0 185.311 1.926 40 0 ADABRO C[C@H](O)C[NH2+][C@@H](C)C1CCCCC1 37257772 343164875 /nfs/dbraw/zinc/16/48/75/343164875.db2.gz FEPYGTPGGGAFLH-UWVGGRQHSA-N 1 0 185.311 1.926 40 0 ADABRO CN(CC[NH3+])Cc1ccc(Cl)cc1 37267991 343164950 /nfs/dbraw/zinc/16/49/50/343164950.db2.gz CSHZRYFYNBQDPY-UHFFFAOYSA-N 1 0 198.697 1.731 40 0 ADABRO Cc1ccc([C@@H]2C[C@H]2[NH3+])s1 37381807 343167170 /nfs/dbraw/zinc/16/71/70/343167170.db2.gz KSBWFAJFJZSKAY-RNFRBKRXSA-N 1 0 153.250 1.871 40 0 ADABRO Cc1ccc([C@H]2C[C@@H]2[NH3+])s1 37381804 343167323 /nfs/dbraw/zinc/16/73/23/343167323.db2.gz KSBWFAJFJZSKAY-BQBZGAKWSA-N 1 0 153.250 1.871 40 0 ADABRO Cc1ccc([C@@H]2C[C@@H]2[NH3+])s1 37381801 343167373 /nfs/dbraw/zinc/16/73/73/343167373.db2.gz KSBWFAJFJZSKAY-RQJHMYQMSA-N 1 0 153.250 1.871 40 0 ADABRO C[C@H]1CCCCN1C(=O)C[NH2+]C1CC1 37395032 343167557 /nfs/dbraw/zinc/16/75/57/343167557.db2.gz NJEWLSVUGMRDGB-VIFPVBQESA-N 1 0 196.294 1.139 40 0 ADABRO CCC(C)(C)NC(=O)C[NH2+]C1CC1 37390353 343167813 /nfs/dbraw/zinc/16/78/13/343167813.db2.gz NLPWLIKITBSWLC-UHFFFAOYSA-N 1 0 184.283 1.043 40 0 ADABRO Cc1c[nH]c([C@@H]2CCC[NH2+]C2)n1 37412395 343168119 /nfs/dbraw/zinc/16/81/19/343168119.db2.gz BNWAFPIVGYOTAE-MRVPVSSYSA-N 1 0 165.240 1.185 40 0 ADABRO Cc1c[nH]c([C@H]2CCC[NH2+]C2)n1 37412397 343168138 /nfs/dbraw/zinc/16/81/38/343168138.db2.gz BNWAFPIVGYOTAE-QMMMGPOBSA-N 1 0 165.240 1.185 40 0 ADABRO CC(C)c1ccc([C@@H]([NH3+])C(N)=O)cc1 37460231 343168540 /nfs/dbraw/zinc/16/85/40/343168540.db2.gz DLUFWNKJJLNSPU-SNVBAGLBSA-N 1 0 192.262 1.295 40 0 ADABRO CC(C)c1ccc([C@H]([NH3+])C(N)=O)cc1 37460230 343168847 /nfs/dbraw/zinc/16/88/47/343168847.db2.gz DLUFWNKJJLNSPU-JTQLQIEISA-N 1 0 192.262 1.295 40 0 ADABRO CCCC[C@H]([NH3+])C(=O)NCCC 37480358 343170769 /nfs/dbraw/zinc/17/07/69/343170769.db2.gz UHAOPJJWHUBMBR-QMMMGPOBSA-N 1 0 172.272 1.030 40 0 ADABRO CCCC[NH2+][C@@H]1CCCC[C@@H]1O 37490632 343171947 /nfs/dbraw/zinc/17/19/47/343171947.db2.gz TYZGMUNLUOLITL-ZJUUUORDSA-N 1 0 171.284 1.680 40 0 ADABRO CC(C)[C@H](C)[NH2+][C@H]1CCCC[C@@H]1O 37490868 343171968 /nfs/dbraw/zinc/17/19/68/343171968.db2.gz DTZHWCAYRYVNBN-DCAQKATOSA-N 1 0 185.311 1.924 40 0 ADABRO C[NH2+]CCC1CCCC1 37501901 343171977 /nfs/dbraw/zinc/17/19/77/343171977.db2.gz OQOXNRJXDYDFMJ-UHFFFAOYSA-N 1 0 127.231 1.786 40 0 ADABRO CC(C)[C@H](C)[NH2+][C@@H]1CCCC[C@@H]1O 37490866 343172019 /nfs/dbraw/zinc/17/20/19/343172019.db2.gz DTZHWCAYRYVNBN-AXFHLTTASA-N 1 0 185.311 1.924 40 0 ADABRO C[C@H]([NH3+])CN1CC[C@@H]2CCCC[C@@H]2C1 37506292 343172141 /nfs/dbraw/zinc/17/21/41/343172141.db2.gz QCUKLRANIOWJDT-SDDRHHMPSA-N 1 0 196.338 1.846 40 0 ADABRO Cc1ccc([C@@H](O)C[NH3+])cc1C 37509543 343172390 /nfs/dbraw/zinc/17/23/90/343172390.db2.gz LFOAGCXZPJZHOY-JTQLQIEISA-N 1 0 165.236 1.296 40 0 ADABRO Cc1c[nH]c([C@H]2CCC[NH2+]2)n1 37507265 343172393 /nfs/dbraw/zinc/17/23/93/343172393.db2.gz MUTDRRAIBFNSII-SSDOTTSWSA-N 1 0 151.213 1.143 40 0 ADABRO Cc1c[nH]c([C@@H]2CCC[NH2+]2)n1 37507264 343172519 /nfs/dbraw/zinc/17/25/19/343172519.db2.gz MUTDRRAIBFNSII-ZETCQYMHSA-N 1 0 151.213 1.143 40 0 ADABRO C[C@H]1CCC[C@@H]([NH2+]CC(C)(C)O)C1 37692292 343174507 /nfs/dbraw/zinc/17/45/07/343174507.db2.gz LOFVASGGNOFIJS-VHSXEESVSA-N 1 0 185.311 1.926 40 0 ADABRO C[C@H]1CCCC[C@H]1[NH2+]CC(C)(C)O 37692232 343174548 /nfs/dbraw/zinc/17/45/48/343174548.db2.gz BELJIYOKZPZTHI-VHSXEESVSA-N 1 0 185.311 1.926 40 0 ADABRO C[C@H]([NH2+]CC(C)(C)O)c1ccncc1 37692315 343174559 /nfs/dbraw/zinc/17/45/59/343174559.db2.gz XHFMVYMSHVMJLY-VIFPVBQESA-N 1 0 194.278 1.503 40 0 ADABRO C[C@H]1CCCC[C@@H]1[NH2+]CC(C)(C)O 37692230 343174596 /nfs/dbraw/zinc/17/45/96/343174596.db2.gz BELJIYOKZPZTHI-UWVGGRQHSA-N 1 0 185.311 1.926 40 0 ADABRO C[C@H]([NH2+]CC(C)(C)O)c1ccccn1 37692317 343174598 /nfs/dbraw/zinc/17/45/98/343174598.db2.gz CNTHWSVNLQWCKW-VIFPVBQESA-N 1 0 194.278 1.503 40 0 ADABRO CC1CCC([NH2+]CC(C)(C)O)CC1 37692224 343174606 /nfs/dbraw/zinc/17/46/06/343174606.db2.gz OIHZXRXVGVZJIA-UHFFFAOYSA-N 1 0 185.311 1.926 40 0 ADABRO C[C@H]1CCC[C@H]([NH2+]CC(C)(C)O)C1 37692290 343174624 /nfs/dbraw/zinc/17/46/24/343174624.db2.gz LOFVASGGNOFIJS-UWVGGRQHSA-N 1 0 185.311 1.926 40 0 ADABRO Cc1ccc(CNCC[NH3+])s1 37712622 343176294 /nfs/dbraw/zinc/17/62/94/343176294.db2.gz AMGDTEYUXPRHFW-UHFFFAOYSA-N 1 0 170.281 1.105 40 0 ADABRO Cc1ccsc1CNCC[NH3+] 37712315 343176396 /nfs/dbraw/zinc/17/63/96/343176396.db2.gz QKXGGNNYHHPBDG-UHFFFAOYSA-N 1 0 170.281 1.105 40 0 ADABRO CC(C)OC(=O)c1cccc(C[NH3+])c1 37716819 343176767 /nfs/dbraw/zinc/17/67/67/343176767.db2.gz GJAYJIYDOLHAFC-UHFFFAOYSA-N 1 0 193.246 1.711 40 0 ADABRO C[C@H]1CCCN1C[C@@H]1CCC[NH2+]1 37911183 343180609 /nfs/dbraw/zinc/18/06/09/343180609.db2.gz BMEIKBSYDWVNTP-UWVGGRQHSA-N 1 0 168.284 1.223 40 0 ADABRO CC(C)[NH2+]C[C@@H]1CCCOC1 38044180 343183632 /nfs/dbraw/zinc/18/36/32/343183632.db2.gz DILMGMCYKNTYIC-VIFPVBQESA-N 1 0 157.257 1.411 40 0 ADABRO CCC(CC)[N@@H+]1CCCNCC1 38086964 343184493 /nfs/dbraw/zinc/18/44/93/343184493.db2.gz LXCKXJVCVQOCFN-UHFFFAOYSA-N 1 0 170.300 1.470 40 0 ADABRO CCc1ccc([C@H](CO)[NH2+]C)cc1 38121212 343185204 /nfs/dbraw/zinc/18/52/04/343185204.db2.gz LAKRERPTLHCWKW-NSHDSACASA-N 1 0 179.263 1.502 40 0 ADABRO C[C@]([NH3+])(CO)c1c(F)cccc1F 38124531 343185221 /nfs/dbraw/zinc/18/52/21/343185221.db2.gz JKINSVNATQTCGM-VIFPVBQESA-N 1 0 187.189 1.131 40 0 ADABRO Cc1ccccc1[C@](C)([NH3+])CO 38124576 343185238 /nfs/dbraw/zinc/18/52/38/343185238.db2.gz TXLKITWZHFGHQC-SNVBAGLBSA-N 1 0 165.236 1.161 40 0 ADABRO CCc1ccc([C@@H](CO)[NH2+]C)cc1 38121211 343185250 /nfs/dbraw/zinc/18/52/50/343185250.db2.gz LAKRERPTLHCWKW-LLVKDONJSA-N 1 0 179.263 1.502 40 0 ADABRO CCC(CC)(CO)[NH2+]C1CC1 38124137 343185356 /nfs/dbraw/zinc/18/53/56/343185356.db2.gz ADDBFNAVGTUSSK-UHFFFAOYSA-N 1 0 157.257 1.290 40 0 ADABRO CC1(C)[C@H]2C[C@@H]1[C@](C)(O)[C@H]([NH3+])C2 38234271 343185960 /nfs/dbraw/zinc/18/59/60/343185960.db2.gz LGVDAZQPWJBBGX-OORONAJNSA-N 1 0 169.268 1.131 40 0 ADABRO C[NH+](C)CCN1C=CC(=CN=O)C=C1 38311715 343186908 /nfs/dbraw/zinc/18/69/08/343186908.db2.gz JUOUHLJTXUKSQL-UHFFFAOYSA-N 1 0 193.250 1.541 40 0 ADABRO C[NH+]1CCC2(CCC2=O)CC1 38522716 343188679 /nfs/dbraw/zinc/18/86/79/343188679.db2.gz KGXXBJHIYNQDBK-UHFFFAOYSA-N 1 0 153.225 1.061 40 0 ADABRO CN(CCC(N)=[NH2+])Cc1ccccc1 38532957 343189084 /nfs/dbraw/zinc/18/90/84/343189084.db2.gz CBHOCRSSGQCYIK-UHFFFAOYSA-N 1 0 191.278 1.444 40 0 ADABRO Cc1c(C[NH3+])ccc(F)c1F 38875177 343191557 /nfs/dbraw/zinc/19/15/57/343191557.db2.gz YLTDLXAGVLOKQA-UHFFFAOYSA-N 1 0 157.163 1.732 40 0 ADABRO Cc1ccc(CO)nc1C 39051357 343193578 /nfs/dbraw/zinc/19/35/78/343193578.db2.gz AFQXZHJUNVABML-UHFFFAOYSA-N 1 0 137.182 1.191 40 0 ADABRO C[NH2+]CCCc1ccncc1 39051811 343193918 /nfs/dbraw/zinc/19/39/18/343193918.db2.gz BUCBPAXMXLVROO-UHFFFAOYSA-N 1 0 150.225 1.234 40 0 ADABRO Cc1c(F)cccc1CC[NH3+] 39088528 343197841 /nfs/dbraw/zinc/19/78/41/343197841.db2.gz LXRRRHZCCXOINK-UHFFFAOYSA-N 1 0 153.200 1.635 40 0 ADABRO C[C@H]1CCC[C@H](C)N1C1C[NH2+]C1 39082578 343197341 /nfs/dbraw/zinc/19/73/41/343197341.db2.gz SGPKYBIYIWMGOE-IUCAKERBSA-N 1 0 168.284 1.221 40 0 ADABRO C[C@H]1CCC[C@@H](C)N1C1C[NH2+]C1 39082576 343197373 /nfs/dbraw/zinc/19/73/73/343197373.db2.gz SGPKYBIYIWMGOE-DTORHVGOSA-N 1 0 168.284 1.221 40 0 ADABRO CC[C@H](C)[N@@H+]1CCN[C@H](C)C1 39113528 343199906 /nfs/dbraw/zinc/19/99/06/343199906.db2.gz GTRVUQXTTDDQGF-BDAKNGLRSA-N 1 0 156.273 1.079 40 0 ADABRO CCCCC[N@@H+]1CCNC[C@@H]1C 39113769 343200260 /nfs/dbraw/zinc/20/02/60/343200260.db2.gz DIDIZEYCFFEWMB-JTQLQIEISA-N 1 0 170.300 1.470 40 0 ADABRO CN1CC[NH2+][C@H](c2cccs2)C1 39114389 343201076 /nfs/dbraw/zinc/20/10/76/343201076.db2.gz LQUMPDKIHCGDTG-QMMMGPOBSA-N 1 0 182.292 1.324 40 0 ADABRO CN1CC[NH2+]C[C@@H]1Cc1ccccc1 39115397 343201260 /nfs/dbraw/zinc/20/12/60/343201260.db2.gz BYCJMYBUFIKCPP-LBPRGKRZSA-N 1 0 190.290 1.133 40 0 in-vitro ADABRO Cc1[nH]c2cc(C)c(N)cc2[nH+]1 39116117 343201394 /nfs/dbraw/zinc/20/13/94/343201394.db2.gz BLPNLOXJPLUWPK-UHFFFAOYSA-N 1 0 161.208 1.762 40 0 ADABRO CC(C)[NH2+]CCNCc1ccccc1 39189087 343205488 /nfs/dbraw/zinc/20/54/88/343205488.db2.gz FMTNNXQJKMDALV-UHFFFAOYSA-N 1 0 192.306 1.774 40 0 ADABRO C[C@H]1Oc2ccccc2C[C@H]1[NH3+] 39201800 343205994 /nfs/dbraw/zinc/20/59/94/343205994.db2.gz VCGUMKZUBRBXKV-VXNVDRBHSA-N 1 0 163.220 1.337 40 0 ADABRO Cc1[nH]c(N)[nH+]c1-c1ccccc1 39236050 343207379 /nfs/dbraw/zinc/20/73/79/343207379.db2.gz YBSODXQOFIZDQZ-UHFFFAOYSA-N 1 0 173.219 1.967 40 0 ADABRO C[N@H+]1Cc2ccccc2[C@H](O)C1 39241536 343207709 /nfs/dbraw/zinc/20/77/09/343207709.db2.gz WKXFPPWKGPJVEE-SNVBAGLBSA-N 1 0 163.220 1.165 40 0 ADABRO C[N@H+]1Cc2ccccc2[C@@H](O)C1 39241537 343207744 /nfs/dbraw/zinc/20/77/44/343207744.db2.gz WKXFPPWKGPJVEE-JTQLQIEISA-N 1 0 163.220 1.165 40 0 ADABRO C[NH+](C)[C@H](CCO)c1ccccc1 39241263 343207875 /nfs/dbraw/zinc/20/78/75/343207875.db2.gz LPTVKPNWVGBWSU-LLVKDONJSA-N 1 0 179.263 1.672 40 0 ADABRO C[C@H]1COC[C@H](c2ccccc2)[NH2+]1 39284961 343209719 /nfs/dbraw/zinc/20/97/19/343209719.db2.gz CFYYZVBTTYROOE-GXSJLCMTSA-N 1 0 177.247 1.736 40 0 ADABRO CC[C@@H]1C[NH2+]CC[C@H]1C 39411052 343212154 /nfs/dbraw/zinc/21/21/54/343212154.db2.gz SORSGGFKUBXRQA-HTQZYQBOSA-N 1 0 127.231 1.642 40 0 ADABRO CC[C@@H]1C[NH2+]CC[C@@H]1C 39411050 343212217 /nfs/dbraw/zinc/21/22/17/343212217.db2.gz SORSGGFKUBXRQA-JGVFFNPUSA-N 1 0 127.231 1.642 40 0 ADABRO C[NH+](C)C[C@H]1Cc2ccccc2N1 39410019 343212310 /nfs/dbraw/zinc/21/23/10/343212310.db2.gz BKLUTJRINYBTBC-SNVBAGLBSA-N 1 0 176.263 1.585 40 0 ADABRO Cc1nc(CCCC[NH3+])cs1 40443082 343218312 /nfs/dbraw/zinc/21/83/12/343218312.db2.gz DJAOEJJYVANTJW-UHFFFAOYSA-N 1 0 170.281 1.733 40 0 ADABRO Cc1cc(N)[nH+]c(C[C@H](C)F)c1 40378974 343217365 /nfs/dbraw/zinc/21/73/65/343217365.db2.gz MBHRCNFCHFHUKZ-ZETCQYMHSA-N 1 0 168.215 1.873 40 0 in-vivo ADABRO Cc1cc(N)[nH+]c(C[C@@H](C)F)c1 40378973 343217573 /nfs/dbraw/zinc/21/75/73/343217573.db2.gz MBHRCNFCHFHUKZ-SSDOTTSWSA-N 1 0 168.215 1.873 40 0 in-vivo ADABRO Cc1ccnc(NC2CC[NH2+]CC2)c1 40434830 343217871 /nfs/dbraw/zinc/21/78/71/343217871.db2.gz GTGPCVBMOITRFI-UHFFFAOYSA-N 1 0 191.278 1.554 40 0 ADABRO Cc1ccnc(N[C@@H]2CCC[NH2+]C2)c1 40434874 343217931 /nfs/dbraw/zinc/21/79/31/343217931.db2.gz DSTRXPNYDACKCV-SNVBAGLBSA-N 1 0 191.278 1.554 40 0 ADABRO Cc1nc2c(s1)CC[NH2+]C2 40435045 343218039 /nfs/dbraw/zinc/21/80/39/343218039.db2.gz OZQKNNISCLTUGD-UHFFFAOYSA-N 1 0 154.238 1.097 40 0 ADABRO Cc1cnc(C2CC[NH2+]CC2)o1 40543229 343220246 /nfs/dbraw/zinc/22/02/46/343220246.db2.gz RBDYQNIIWGTGOK-UHFFFAOYSA-N 1 0 166.224 1.450 40 0 ADABRO CC(C)[NH2+][C@H]1CCCN(C)C1 40672062 343220785 /nfs/dbraw/zinc/22/07/85/343220785.db2.gz VLGPFQBYVNGJBA-VIFPVBQESA-N 1 0 156.273 1.079 40 0 ADABRO CC(C)[C@H]([NH2+]C1CCCC1)C(N)=O 41041995 343225553 /nfs/dbraw/zinc/22/55/53/343225553.db2.gz DXQIFWLQMYFHCL-VIFPVBQESA-N 1 0 184.283 1.029 40 0 ADABRO CC[C@H](C)[C@H]([NH2+]C1CCCC1)C(N)=O 41041843 343225665 /nfs/dbraw/zinc/22/56/65/343225665.db2.gz ZSIHYNYFPYXGQE-WPRPVWTQSA-N 1 0 198.310 1.419 40 0 ADABRO CN(C)CC[NH2+]CC(C)(C)C 41043303 343226161 /nfs/dbraw/zinc/22/61/61/343226161.db2.gz WNNTVNQFUQEBQJ-UHFFFAOYSA-N 1 0 158.289 1.184 40 0 ADABRO Cc1cccc([C@](C)([NH3+])CO)c1 41046914 343227032 /nfs/dbraw/zinc/22/70/32/343227032.db2.gz FEQAYRHYAHDIEX-SNVBAGLBSA-N 1 0 165.236 1.161 40 0 ADABRO CC(C)[C@H]([NH3+])c1noc(C2CC2)n1 41049607 343227066 /nfs/dbraw/zinc/22/70/66/343227066.db2.gz JXJJETDAAAEIQW-ZETCQYMHSA-N 1 0 181.239 1.603 40 0 ADABRO Cc1cccc([C@@](C)([NH3+])CO)c1 41046915 343227075 /nfs/dbraw/zinc/22/70/75/343227075.db2.gz FEQAYRHYAHDIEX-JTQLQIEISA-N 1 0 165.236 1.161 40 0 ADABRO CC(C)[C@@H]([NH3+])c1noc(C2CC2)n1 41049608 343227304 /nfs/dbraw/zinc/22/73/04/343227304.db2.gz JXJJETDAAAEIQW-SSDOTTSWSA-N 1 0 181.239 1.603 40 0 ADABRO CCC(CC)[C@@H](CO)[NH2+]C 41049953 343227410 /nfs/dbraw/zinc/22/74/10/343227410.db2.gz AHDDRWZTUYMASQ-MRVPVSSYSA-N 1 0 145.246 1.003 40 0 ADABRO CCCC[NH2+]Cc1cc(C)nn1C 41050855 343227411 /nfs/dbraw/zinc/22/74/11/343227411.db2.gz AKOYMODTUVQBSO-UHFFFAOYSA-N 1 0 181.283 1.618 40 0 ADABRO CCC[NH2+]Cc1cc(C)nn1C 41050850 343227413 /nfs/dbraw/zinc/22/74/13/343227413.db2.gz CNCZASBPZDZKTI-UHFFFAOYSA-N 1 0 167.256 1.228 40 0 ADABRO CC[C@@H](CO)[NH2+]CC(C)(C)C 41051190 343227489 /nfs/dbraw/zinc/22/74/89/343227489.db2.gz HJOAWUTVCFZJKW-QMMMGPOBSA-N 1 0 159.273 1.393 40 0 ADABRO CC[C@H](CO)[NH2+]CC(C)(C)C 41051191 343227676 /nfs/dbraw/zinc/22/76/76/343227676.db2.gz HJOAWUTVCFZJKW-MRVPVSSYSA-N 1 0 159.273 1.393 40 0 ADABRO CCCC[C@H](C[NH3+])N(C)C 41053084 343227976 /nfs/dbraw/zinc/22/79/76/343227976.db2.gz FDZIYUXDCLIYHX-MRVPVSSYSA-N 1 0 144.262 1.066 40 0 ADABRO CCCC[C@@H](C[NH3+])N(C)C 41053083 343228241 /nfs/dbraw/zinc/22/82/41/343228241.db2.gz FDZIYUXDCLIYHX-QMMMGPOBSA-N 1 0 144.262 1.066 40 0 ADABRO C[C@H]([NH3+])c1noc(-c2ccccc2)n1 41052255 343228278 /nfs/dbraw/zinc/22/82/78/343228278.db2.gz QYGCRZARFUVKLC-ZETCQYMHSA-N 1 0 189.218 1.756 40 0 in-vitro ADABRO Cc1cnn([C@@H](C)[C@H](C)[NH3+])c1 41053928 343228421 /nfs/dbraw/zinc/22/84/21/343228421.db2.gz FWIFESFSKDUADK-YUMQZZPRSA-N 1 0 153.229 1.100 40 0 ADABRO CCC(CC)C[NH2+]Cc1cnn(C)c1 41054642 343228424 /nfs/dbraw/zinc/22/84/24/343228424.db2.gz BRABWQXBUUFSAQ-UHFFFAOYSA-N 1 0 195.310 1.946 40 0 ADABRO CC[C@H](C)[C@@H](C)[NH2+]Cc1cnn(C)c1 41054699 343228547 /nfs/dbraw/zinc/22/85/47/343228547.db2.gz AFNJIDTWBABGLM-VHSXEESVSA-N 1 0 195.310 1.944 40 0 ADABRO CC[C@H](C)[C@H](C)[NH2+]Cc1cnn(C)c1 41054703 343228773 /nfs/dbraw/zinc/22/87/73/343228773.db2.gz AFNJIDTWBABGLM-UWVGGRQHSA-N 1 0 195.310 1.944 40 0 ADABRO CC[C@H](C)C[NH2+]Cc1cnn(C)c1 41054717 343228799 /nfs/dbraw/zinc/22/87/99/343228799.db2.gz RASFODDNUOUGCH-VIFPVBQESA-N 1 0 181.283 1.556 40 0 ADABRO Cc1cnn([C@H](C)[C@@H](C)[NH3+])c1 41053927 343228807 /nfs/dbraw/zinc/22/88/07/343228807.db2.gz FWIFESFSKDUADK-HTQZYQBOSA-N 1 0 153.229 1.100 40 0 ADABRO CC[C@H]([NH3+])c1nnc(C(C)C)[nH]1 41058566 343228861 /nfs/dbraw/zinc/22/88/61/343228861.db2.gz WWDQEWDCNNFYIK-LURJTMIESA-N 1 0 168.244 1.338 40 0 ADABRO CC(C)c1nnc([C@@H]([NH3+])C(C)C)[nH]1 41058524 343228904 /nfs/dbraw/zinc/22/89/04/343228904.db2.gz XEMUPQSCRILGHP-ZETCQYMHSA-N 1 0 182.271 1.584 40 0 ADABRO CC(C)N(CC[NH3+])Cc1ccccn1 41056278 343228955 /nfs/dbraw/zinc/22/89/55/343228955.db2.gz FOWJYAMTQAWWDD-UHFFFAOYSA-N 1 0 193.294 1.251 40 0 ADABRO CC(C)[C@@H]([NH3+])c1nnc(C2CC2)[nH]1 41058742 343229102 /nfs/dbraw/zinc/22/91/02/343229102.db2.gz PJQBRJONVATLKW-SSDOTTSWSA-N 1 0 180.255 1.338 40 0 ADABRO CC[C@@H]([NH3+])c1nnc(C2CC2)[nH]1 41058784 343229112 /nfs/dbraw/zinc/22/91/12/343229112.db2.gz ZSZJFNBWQHTMCT-ZCFIWIBFSA-N 1 0 166.228 1.092 40 0 ADABRO CC(C)N(CC[NH3+])Cc1ccncc1 41056320 343229147 /nfs/dbraw/zinc/22/91/47/343229147.db2.gz GMXBIZFKWUCASY-UHFFFAOYSA-N 1 0 193.294 1.251 40 0 ADABRO CC[C@H]([NH3+])c1nnc(C2CC2)[nH]1 41058783 343229155 /nfs/dbraw/zinc/22/91/55/343229155.db2.gz ZSZJFNBWQHTMCT-LURJTMIESA-N 1 0 166.228 1.092 40 0 ADABRO CC(C)[C@H]([NH3+])c1nnc(C2CC2)[nH]1 41058741 343229185 /nfs/dbraw/zinc/22/91/85/343229185.db2.gz PJQBRJONVATLKW-ZETCQYMHSA-N 1 0 180.255 1.338 40 0 ADABRO CC(C)c1nnc([C@H]([NH3+])C(C)C)[nH]1 41058523 343229214 /nfs/dbraw/zinc/22/92/14/343229214.db2.gz XEMUPQSCRILGHP-SSDOTTSWSA-N 1 0 182.271 1.584 40 0 ADABRO CC[C@@H]([NH3+])c1nnc(C(C)C)[nH]1 41058567 343229225 /nfs/dbraw/zinc/22/92/25/343229225.db2.gz WWDQEWDCNNFYIK-ZCFIWIBFSA-N 1 0 168.244 1.338 40 0 ADABRO CC(C)c1nnc([C@H]([NH3+])C(C)(C)C)[nH]1 41058569 343229391 /nfs/dbraw/zinc/22/93/91/343229391.db2.gz BNJZGXOFHOBLIH-ZETCQYMHSA-N 1 0 196.298 1.974 40 0 ADABRO C[C@H]([NH2+]C1CC1)c1nccs1 41061796 343230036 /nfs/dbraw/zinc/23/00/36/343230036.db2.gz QNJKXOYNQSFSJR-LURJTMIESA-N 1 0 168.265 1.956 40 0 ADABRO C[NH2+]CC(=O)c1cccs1 41167246 343230425 /nfs/dbraw/zinc/23/04/25/343230425.db2.gz FRFVAZLUVQBLIY-UHFFFAOYSA-N 1 0 155.222 1.150 40 0 ADABRO CCCC[N@@H+]1CCNC[C@H]1C 41167313 343230433 /nfs/dbraw/zinc/23/04/33/343230433.db2.gz FMIAYBNWMCALFX-SECBINFHSA-N 1 0 156.273 1.080 40 0 ADABRO CCCC(=O)[C@H]1CCC[NH2+]1 41166956 343230535 /nfs/dbraw/zinc/23/05/35/343230535.db2.gz HSKTZQYYGYXKCE-SSDOTTSWSA-N 1 0 141.214 1.108 40 0 ADABRO CCCC[N@@H+]1CCNC[C@@H]1C 41167311 343230624 /nfs/dbraw/zinc/23/06/24/343230624.db2.gz FMIAYBNWMCALFX-VIFPVBQESA-N 1 0 156.273 1.080 40 0 ADABRO C[NH+](C)[C@@H](CO)c1cccs1 41168467 343230823 /nfs/dbraw/zinc/23/08/23/343230823.db2.gz ZTRQCQCVRQEGFU-ZETCQYMHSA-N 1 0 171.265 1.343 40 0 ADABRO CCCCC(=O)[C@@H]1CCC[NH2+]C1 41168271 343230886 /nfs/dbraw/zinc/23/08/86/343230886.db2.gz WXQZFKPQMYWPFG-SECBINFHSA-N 1 0 169.268 1.745 40 0 ADABRO CC(C)Nc1ncccc1C[NH3+] 41167988 343231070 /nfs/dbraw/zinc/23/10/70/343231070.db2.gz WVYGVDXBAWVPBP-UHFFFAOYSA-N 1 0 165.240 1.361 40 0 ADABRO Cc1cccc([C@@H](O)CC[NH3+])c1 41167949 343231124 /nfs/dbraw/zinc/23/11/24/343231124.db2.gz ONHHNFMBRWNWNX-JTQLQIEISA-N 1 0 165.236 1.377 40 0 ADABRO CCCCC(=O)[C@H]1CCC[NH2+]C1 41168272 343231137 /nfs/dbraw/zinc/23/11/37/343231137.db2.gz WXQZFKPQMYWPFG-VIFPVBQESA-N 1 0 169.268 1.745 40 0 ADABRO C[C@H](O)[C@H]([NH3+])c1ccc(F)cc1 41168229 343231151 /nfs/dbraw/zinc/23/11/51/343231151.db2.gz HPHULVZWOLCSFD-RCOVLWMOSA-N 1 0 169.199 1.206 40 0 ADABRO Cc1cccc([C@H](O)CC[NH3+])c1 41167947 343231176 /nfs/dbraw/zinc/23/11/76/343231176.db2.gz ONHHNFMBRWNWNX-SNVBAGLBSA-N 1 0 165.236 1.377 40 0 ADABRO C[NH+](C)[C@H](CO)c1cccs1 41168469 343231196 /nfs/dbraw/zinc/23/11/96/343231196.db2.gz ZTRQCQCVRQEGFU-SSDOTTSWSA-N 1 0 171.265 1.343 40 0 ADABRO C[NH2+]CC(=O)c1cccc(OC)c1 41200741 343231335 /nfs/dbraw/zinc/23/13/35/343231335.db2.gz PMHDSFHIXBITFW-UHFFFAOYSA-N 1 0 179.219 1.097 40 0 ADABRO C[NH2+]CC(=O)c1ccccc1OC 41200738 343231504 /nfs/dbraw/zinc/23/15/04/343231504.db2.gz BBALNSLRWFBBHP-UHFFFAOYSA-N 1 0 179.219 1.097 40 0 ADABRO C[C@H]1C[C@](O)(C[NH3+])c2ccccc21 41199940 343231520 /nfs/dbraw/zinc/23/15/20/343231520.db2.gz APQGRIOPCCXHPF-KWQFWETISA-N 1 0 177.247 1.340 40 0 ADABRO Cc1ccc([C@@H](CO)[NH+](C)C)cc1 41200895 343231676 /nfs/dbraw/zinc/23/16/76/343231676.db2.gz HYFRPXMQFGDZEN-LLVKDONJSA-N 1 0 179.263 1.590 40 0 ADABRO C[C@H](O)[C@H]([NH3+])c1ccc(Cl)cc1 41203349 343231716 /nfs/dbraw/zinc/23/17/16/343231716.db2.gz XBAXSYKCTIVRON-RCOVLWMOSA-N 1 0 185.654 1.721 40 0 ADABRO Cc1cccc([C@@H](CO)[NH+](C)C)c1 41200871 343231774 /nfs/dbraw/zinc/23/17/74/343231774.db2.gz TXRCQNRUIDNIFA-LLVKDONJSA-N 1 0 179.263 1.590 40 0 ADABRO Cc1cccc([C@H](CO)[NH+](C)C)c1 41200874 343231790 /nfs/dbraw/zinc/23/17/90/343231790.db2.gz TXRCQNRUIDNIFA-NSHDSACASA-N 1 0 179.263 1.590 40 0 ADABRO C[C@H](O)[C@H]([NH3+])c1cccc(Cl)c1 41203333 343231870 /nfs/dbraw/zinc/23/18/70/343231870.db2.gz MZZURCGUMUSESO-RCOVLWMOSA-N 1 0 185.654 1.721 40 0 ADABRO C[NH+](C)[C@@H](CO)c1ccccc1F 41202261 343231874 /nfs/dbraw/zinc/23/18/74/343231874.db2.gz JHOICKHDHZDFDB-JTQLQIEISA-N 1 0 183.226 1.421 40 0 ADABRO C[NH+](C)[C@H](CO)c1ccccc1F 41202264 343231909 /nfs/dbraw/zinc/23/19/09/343231909.db2.gz JHOICKHDHZDFDB-SNVBAGLBSA-N 1 0 183.226 1.421 40 0 ADABRO C[NH+](C)[C@@H](CO)c1ccc(F)cc1 41202284 343231921 /nfs/dbraw/zinc/23/19/21/343231921.db2.gz BGPYGDDJANPCPD-JTQLQIEISA-N 1 0 183.226 1.421 40 0 ADABRO C[NH2+]CC(=O)c1ccc(Cl)s1 41204927 343232095 /nfs/dbraw/zinc/23/20/95/343232095.db2.gz ZITAHKCJBGBCNT-UHFFFAOYSA-N 1 0 189.667 1.804 40 0 ADABRO CN(C)c1ccc([C@H]2C[C@@H]2C[NH3+])cc1 41205109 343232210 /nfs/dbraw/zinc/23/22/10/343232210.db2.gz SYJXUXDOELPYGN-ZYHUDNBSSA-N 1 0 190.290 1.815 40 0 ADABRO CN(C)c1ccc([C@H]2C[C@H]2C[NH3+])cc1 41205111 343232234 /nfs/dbraw/zinc/23/22/34/343232234.db2.gz SYJXUXDOELPYGN-CMPLNLGQSA-N 1 0 190.290 1.815 40 0 ADABRO CC1(C)C[C@@](O)(C[NH3+])c2ccccc21 41205527 343232273 /nfs/dbraw/zinc/23/22/73/343232273.db2.gz BXFGMWONKYTQDY-GFCCVEGCSA-N 1 0 191.274 1.514 40 0 ADABRO CN(C)c1ccc([C@@H]2C[C@H]2C[NH3+])cc1 41205110 343232305 /nfs/dbraw/zinc/23/23/05/343232305.db2.gz SYJXUXDOELPYGN-JQWIXIFHSA-N 1 0 190.290 1.815 40 0 ADABRO CCc1ccc([C@@H](CO)[NH+](C)C)cc1 41206294 343232457 /nfs/dbraw/zinc/23/24/57/343232457.db2.gz UUCYPBUEBKATFM-GFCCVEGCSA-N 1 0 193.290 1.844 40 0 ADABRO C[NH+](C)[C@@H](CO)c1ccc(Cl)cc1 41210115 343232486 /nfs/dbraw/zinc/23/24/86/343232486.db2.gz RIWGPWSAIILDNJ-JTQLQIEISA-N 1 0 199.681 1.935 40 0 ADABRO C[NH+](C)[C@H](CO)c1cccc(Cl)c1 41210101 343232525 /nfs/dbraw/zinc/23/25/25/343232525.db2.gz ZHLWBCLVZQNRSV-SNVBAGLBSA-N 1 0 199.681 1.935 40 0 ADABRO C[NH+](C)[C@@H](CO)c1cccc(Cl)c1 41210099 343232685 /nfs/dbraw/zinc/23/26/85/343232685.db2.gz ZHLWBCLVZQNRSV-JTQLQIEISA-N 1 0 199.681 1.935 40 0 ADABRO CCc1ccc([C@H](CO)[NH+](C)C)cc1 41206295 343232838 /nfs/dbraw/zinc/23/28/38/343232838.db2.gz UUCYPBUEBKATFM-LBPRGKRZSA-N 1 0 193.290 1.844 40 0 ADABRO C[NH+](C)[C@H](CO)c1ccc(Cl)cc1 41210117 343232850 /nfs/dbraw/zinc/23/28/50/343232850.db2.gz RIWGPWSAIILDNJ-SNVBAGLBSA-N 1 0 199.681 1.935 40 0 ADABRO Cc1cccc(C[N@H+](C)CCO)c1 41392240 343234578 /nfs/dbraw/zinc/23/45/78/343234578.db2.gz SWVVGGRVXDIFRL-UHFFFAOYSA-N 1 0 179.263 1.419 40 0 ADABRO C[N@H+](CCO)Cc1ccc(F)cc1 41392238 343234688 /nfs/dbraw/zinc/23/46/88/343234688.db2.gz KWMIQGYXAKBHDB-UHFFFAOYSA-N 1 0 183.226 1.250 40 0 ADABRO CC(C)[NH2+]CC(=O)c1cccs1 41613608 343235055 /nfs/dbraw/zinc/23/50/55/343235055.db2.gz NOLVFVLLIILKEJ-UHFFFAOYSA-N 1 0 183.276 1.929 40 0 ADABRO Cc1cc2c([nH]1)CCC[C@@H]2[NH3+] 41726570 343235963 /nfs/dbraw/zinc/23/59/63/343235963.db2.gz JTDMMEVODHNZDP-QMMMGPOBSA-N 1 0 150.225 1.659 40 0 ADABRO Cc1cc2c([nH]1)CCC[C@H]2[NH3+] 41726575 343236112 /nfs/dbraw/zinc/23/61/12/343236112.db2.gz JTDMMEVODHNZDP-MRVPVSSYSA-N 1 0 150.225 1.659 40 0 ADABRO C[C@H]([NH3+])c1nnc(-c2ccccc2)[nH]1 42013527 343236283 /nfs/dbraw/zinc/23/62/83/343236283.db2.gz JYQNJLRKKJLZMX-ZETCQYMHSA-N 1 0 188.234 1.491 40 0 ADABRO Cc1ccc(C)c(C[NH2+]CCCO)c1 42209186 343237941 /nfs/dbraw/zinc/23/79/41/343237941.db2.gz UXGZFVTUCROLAS-UHFFFAOYSA-N 1 0 193.290 1.775 40 0 ADABRO C[N@H+](CCO)Cc1ccccc1F 42221838 343238280 /nfs/dbraw/zinc/23/82/80/343238280.db2.gz JZQQZPANBQRNOP-UHFFFAOYSA-N 1 0 183.226 1.250 40 0 ADABRO C[C@H]([NH2+]CCN1CCCCC1)C1CC1 42225975 343238455 /nfs/dbraw/zinc/23/84/55/343238455.db2.gz GQEDMDKBMNELON-NSHDSACASA-N 1 0 196.338 1.860 40 0 ADABRO CCCCC[N@H+](CCN)C(C)C 42290368 343239542 /nfs/dbraw/zinc/23/95/42/343239542.db2.gz UTSQSUJHBDTEKW-UHFFFAOYSA-N 1 0 172.316 1.846 40 0 ADABRO C[NH2+]CCSc1nc(C)cs1 42408929 343241606 /nfs/dbraw/zinc/24/16/06/343241606.db2.gz LSGRFKUHMCIMRT-UHFFFAOYSA-N 1 0 188.321 1.763 40 0 ADABRO CCc1nccn1C1CC[NH2+]CC1 42420125 343242096 /nfs/dbraw/zinc/24/20/96/343242096.db2.gz HDXYEUCRLMCPNL-UHFFFAOYSA-N 1 0 179.267 1.370 40 0 ADABRO CC(C)N(CC[NH3+])Cc1ccsc1 42428499 343242508 /nfs/dbraw/zinc/24/25/08/343242508.db2.gz UGIZTOIFOMUJMV-UHFFFAOYSA-N 1 0 198.335 1.917 40 0 ADABRO Cc1nc(NC(=O)[C@@H](C)[NH3+])sc1C 42477010 343244284 /nfs/dbraw/zinc/24/42/84/343244284.db2.gz XSWOAQUFMUFWEF-SCSAIBSYSA-N 1 0 199.279 1.046 40 0 ADABRO CC1CCC([N@H+](C)CCN)CC1 42472677 343244386 /nfs/dbraw/zinc/24/43/86/343244386.db2.gz GLKHTATVJKHSML-UHFFFAOYSA-N 1 0 170.300 1.456 40 0 ADABRO CN1CC[C@@H]([NH2+]Cc2ccsc2)C1 42543973 343245250 /nfs/dbraw/zinc/24/52/50/343245250.db2.gz AVMAXELCGPRHBQ-SNVBAGLBSA-N 1 0 196.319 1.542 40 0 ADABRO CN1CC[C@H]([NH2+]Cc2ccco2)C1 42543943 343245270 /nfs/dbraw/zinc/24/52/70/343245270.db2.gz IQFNHLLLTYVBTJ-VIFPVBQESA-N 1 0 180.251 1.073 40 0 ADABRO CN1CC[C@H]([NH2+]C[C@H]2CC=CCC2)C1 42544930 343245311 /nfs/dbraw/zinc/24/53/11/343245311.db2.gz JWGFPUVDOJVBDM-RYUDHWBXSA-N 1 0 194.322 1.636 40 0 ADABRO CC1CCC([NH2+][C@@H]2CCN(C)C2)CC1 42543866 343245348 /nfs/dbraw/zinc/24/53/48/343245348.db2.gz PJEUUVHFKNESOU-HTAVTVPLSA-N 1 0 196.338 1.859 40 0 ADABRO CC1CCC([NH2+][C@H]2CCN(C)C2)CC1 42543867 343245363 /nfs/dbraw/zinc/24/53/63/343245363.db2.gz PJEUUVHFKNESOU-MCIGGMRASA-N 1 0 196.338 1.859 40 0 ADABRO CN1CC[C@@H]([NH2+]C[C@H]2CC=CCC2)C1 42544932 343245371 /nfs/dbraw/zinc/24/53/71/343245371.db2.gz JWGFPUVDOJVBDM-NWDGAFQWSA-N 1 0 194.322 1.636 40 0 ADABRO CN1CC[C@@H]([NH2+]C(C2CC2)C2CC2)C1 42544257 343245382 /nfs/dbraw/zinc/24/53/82/343245382.db2.gz ZNBUASRVLMCYKL-LLVKDONJSA-N 1 0 194.322 1.469 40 0 ADABRO CC[C@H](C)[C@@H](C)[NH2+][C@@H]1CCN(C)C1 42545189 343245445 /nfs/dbraw/zinc/24/54/45/343245445.db2.gz RNHMYNDUWFJIGQ-HBNTYKKESA-N 1 0 184.327 1.715 40 0 ADABRO CC(C)[C@H](C)[NH2+][C@@H]1CCN(C)C1 42544342 343245493 /nfs/dbraw/zinc/24/54/93/343245493.db2.gz BSPBSRVZAIZDIM-VHSXEESVSA-N 1 0 170.300 1.325 40 0 ADABRO CN1CC[C@H]([NH2+]Cc2ccsc2)C1 42543971 343245525 /nfs/dbraw/zinc/24/55/25/343245525.db2.gz AVMAXELCGPRHBQ-JTQLQIEISA-N 1 0 196.319 1.542 40 0 ADABRO CC[C@H](C)[NH2+][C@H]1CCN(C)C1 42544745 343245533 /nfs/dbraw/zinc/24/55/33/343245533.db2.gz GDEMVFPLEAAZBR-IUCAKERBSA-N 1 0 156.273 1.079 40 0 ADABRO CN1CC[C@H]([NH2+]C2CCCCC2)C1 42544751 343245567 /nfs/dbraw/zinc/24/55/67/343245567.db2.gz MVHVOOFLXVEXDH-NSHDSACASA-N 1 0 182.311 1.613 40 0 ADABRO CN1CC[C@H]([NH2+]C(C2CC2)C2CC2)C1 42544255 343245575 /nfs/dbraw/zinc/24/55/75/343245575.db2.gz ZNBUASRVLMCYKL-NSHDSACASA-N 1 0 194.322 1.469 40 0 ADABRO CCC(CC)C[NH2+][C@@H]1CCN(C)C1 42543974 343245602 /nfs/dbraw/zinc/24/56/02/343245602.db2.gz VDVAZENSSIJDAC-LLVKDONJSA-N 1 0 184.327 1.716 40 0 ADABRO CC[C@H](C)[NH2+][C@@H]1CCN(C)C1 42544741 343245619 /nfs/dbraw/zinc/24/56/19/343245619.db2.gz GDEMVFPLEAAZBR-DTWKUNHWSA-N 1 0 156.273 1.079 40 0 ADABRO CN1CC[C@@H]([NH2+]Cc2ccco2)C1 42543945 343245634 /nfs/dbraw/zinc/24/56/34/343245634.db2.gz IQFNHLLLTYVBTJ-SECBINFHSA-N 1 0 180.251 1.073 40 0 ADABRO CC[C@H](C)[C@H](C)[NH2+][C@@H]1CCN(C)C1 42545193 343245642 /nfs/dbraw/zinc/24/56/42/343245642.db2.gz RNHMYNDUWFJIGQ-GARJFASQSA-N 1 0 184.327 1.715 40 0 ADABRO C[C@H]([NH2+][C@H]1CCN(C)C1)C1CC1 42544243 343245652 /nfs/dbraw/zinc/24/56/52/343245652.db2.gz OAKKPEZNKDCAHV-WPRPVWTQSA-N 1 0 168.284 1.079 40 0 ADABRO CC(C)[C@@H](C)[NH2+][C@H]1CCN(C)C1 42544344 343245663 /nfs/dbraw/zinc/24/56/63/343245663.db2.gz BSPBSRVZAIZDIM-ZJUUUORDSA-N 1 0 170.300 1.325 40 0 ADABRO CC(C)[C@@H](C)[NH2+][C@@H]1CCN(C)C1 42544340 343245665 /nfs/dbraw/zinc/24/56/65/343245665.db2.gz BSPBSRVZAIZDIM-NXEZZACHSA-N 1 0 170.300 1.325 40 0 ADABRO CC[C@H](C)C[NH2+][C@@H]1CCN(C)C1 42545102 343245680 /nfs/dbraw/zinc/24/56/80/343245680.db2.gz RBBOLZXFCDXMCL-VHSXEESVSA-N 1 0 170.300 1.326 40 0 ADABRO Cc1ccc(C[NH2+][C@H]2CCN(C)C2)o1 42543957 343245749 /nfs/dbraw/zinc/24/57/49/343245749.db2.gz XDDMPFDPFPBDNS-JTQLQIEISA-N 1 0 194.278 1.382 40 0 ADABRO Cc1ccc(C[NH2+][C@@H]2CCN(C)C2)o1 42543955 343245755 /nfs/dbraw/zinc/24/57/55/343245755.db2.gz XDDMPFDPFPBDNS-SNVBAGLBSA-N 1 0 194.278 1.382 40 0 ADABRO CCC(CC)[NH2+][C@H]1CCN(C)C1 42544209 343245764 /nfs/dbraw/zinc/24/57/64/343245764.db2.gz UHXOTAHKOUDJKE-JTQLQIEISA-N 1 0 170.300 1.469 40 0 ADABRO C[C@H]([NH2+][C@@H]1CCN(C)C1)c1ccco1 42544247 343245772 /nfs/dbraw/zinc/24/57/72/343245772.db2.gz YNKMHHKRJKIOCN-VHSXEESVSA-N 1 0 194.278 1.634 40 0 ADABRO CC[C@H](C)C[NH2+][C@H]1CCN(C)C1 42545106 343245783 /nfs/dbraw/zinc/24/57/83/343245783.db2.gz RBBOLZXFCDXMCL-UWVGGRQHSA-N 1 0 170.300 1.326 40 0 ADABRO CN1CC[C@H]([NH2+]CC(C)(C)C)C1 42546177 343246379 /nfs/dbraw/zinc/24/63/79/343246379.db2.gz PHQZZKHDZITXCC-VIFPVBQESA-N 1 0 170.300 1.326 40 0 ADABRO CN1CC[C@@H]([NH2+]CC(C)(C)C)C1 42546174 343246383 /nfs/dbraw/zinc/24/63/83/343246383.db2.gz PHQZZKHDZITXCC-SECBINFHSA-N 1 0 170.300 1.326 40 0 ADABRO CC[C@H](C)[C@H](C)[NH2+]CC(C)(C)O 42555547 343246970 /nfs/dbraw/zinc/24/69/70/343246970.db2.gz GSWBAGNSAJDWBR-IUCAKERBSA-N 1 0 173.300 1.782 40 0 ADABRO CC[C@H](C)[C@@H](C)[NH2+]CC(C)(C)O 42555541 343247056 /nfs/dbraw/zinc/24/70/56/343247056.db2.gz GSWBAGNSAJDWBR-DTWKUNHWSA-N 1 0 173.300 1.782 40 0 ADABRO Cc1nc(NC(=O)[C@H](C)[NH3+])sc1C 42573187 343247256 /nfs/dbraw/zinc/24/72/56/343247256.db2.gz XSWOAQUFMUFWEF-BYPYZUCNSA-N 1 0 199.279 1.046 40 0 ADABRO CCCCC[C@@H](C)N1CC[NH2+]CC1 42571382 343247331 /nfs/dbraw/zinc/24/73/31/343247331.db2.gz XJCCOJFOMZJFAX-LLVKDONJSA-N 1 0 184.327 1.860 40 0 ADABRO CCCCC[C@H](C)N1CC[NH2+]CC1 42571384 343247400 /nfs/dbraw/zinc/24/74/00/343247400.db2.gz XJCCOJFOMZJFAX-NSHDSACASA-N 1 0 184.327 1.860 40 0 ADABRO CC[C@@H]([NH2+]CC(C)(C)O)C(C)C 42588811 343247689 /nfs/dbraw/zinc/24/76/89/343247689.db2.gz ZAKHIDJLXXUMAN-SECBINFHSA-N 1 0 173.300 1.782 40 0 ADABRO CC[C@@H]1CCCC[C@H]1[NH2+]C[C@@H](C)O 42578991 343247744 /nfs/dbraw/zinc/24/77/44/343247744.db2.gz IMFYBTMXOINVTB-GMTAPVOTSA-N 1 0 185.311 1.926 40 0 ADABRO CC[C@@H]1CCCC[C@@H]1[NH2+]C[C@@H](C)O 42578985 343247772 /nfs/dbraw/zinc/24/77/72/343247772.db2.gz IMFYBTMXOINVTB-MXWKQRLJSA-N 1 0 185.311 1.926 40 0 ADABRO C[C@@]12CCCC[N@@H+]1CCC[C@H]2CO 43380317 343251630 /nfs/dbraw/zinc/25/16/30/343251630.db2.gz WVDUAOYJLFVEMW-QWRGUYRKSA-N 1 0 183.295 1.633 40 0 ADABRO Cc1cc(C)c(C[NH3+])c(=S)[nH]1 44250278 343262873 /nfs/dbraw/zinc/26/28/73/343262873.db2.gz HCMMUACNRAEQMR-UHFFFAOYSA-N 1 0 168.265 1.820 40 0 ADABRO CC1=[NH+]CCNC(C(F)(F)F)=C1 43463991 343252492 /nfs/dbraw/zinc/25/24/92/343252492.db2.gz ZAYNEJSMBYEWTC-UHFFFAOYSA-N 1 0 178.157 1.497 40 0 ADABRO C[C@H](C[NH3+])Sc1ccccn1 43514676 343253117 /nfs/dbraw/zinc/25/31/17/343253117.db2.gz WEKVZXROOHTABU-SSDOTTSWSA-N 1 0 168.265 1.521 40 0 ADABRO C[C@H](C[NH3+])OC(C)(C)C 43514342 343253207 /nfs/dbraw/zinc/25/32/07/343253207.db2.gz FUMQINKTMJGGNY-ZCFIWIBFSA-N 1 0 131.219 1.149 40 0 ADABRO Cc1csc(S[C@@H](C)C[NH3+])n1 43514705 343253210 /nfs/dbraw/zinc/25/32/10/343253210.db2.gz ZUVLBQXMNQXVAB-LURJTMIESA-N 1 0 188.321 1.891 40 0 ADABRO Cc1csc(S[C@H](C)C[NH3+])n1 43514706 343253326 /nfs/dbraw/zinc/25/33/26/343253326.db2.gz ZUVLBQXMNQXVAB-ZCFIWIBFSA-N 1 0 188.321 1.891 40 0 ADABRO Cc1cc[nH+]c(NC[C@H]2CCCO2)c1 43561434 343255545 /nfs/dbraw/zinc/25/55/45/343255545.db2.gz KTRBNEPFEKGFGI-SNVBAGLBSA-N 1 0 192.262 1.981 40 0 ADABRO Cc1cc[nH+]c(NC[C@@H]2CCCO2)c1 43561433 343255802 /nfs/dbraw/zinc/25/58/02/343255802.db2.gz KTRBNEPFEKGFGI-JTQLQIEISA-N 1 0 192.262 1.981 40 0 ADABRO CC(C)Nc1cc(N)cc[nH+]1 43568186 343256176 /nfs/dbraw/zinc/25/61/76/343256176.db2.gz MACWQXHOWAMWRH-UHFFFAOYSA-N 1 0 151.213 1.484 40 0 ADABRO Cc1cccc2c1O[C@@H](C)[C@@H]2[NH3+] 43633431 343257163 /nfs/dbraw/zinc/25/71/63/343257163.db2.gz RQUCRIJKSDYEDL-CBAPKCEASA-N 1 0 163.220 1.776 40 0 ADABRO C[C@H]1Oc2c(F)cc(F)cc2[C@@H]1[NH3+] 43633974 343257167 /nfs/dbraw/zinc/25/71/67/343257167.db2.gz OCLQVTSUNIZYKI-SPGJFGJESA-N 1 0 185.173 1.746 40 0 ADABRO Cc1cccc2c1O[C@H](C)[C@H]2[NH3+] 43633432 343257310 /nfs/dbraw/zinc/25/73/10/343257310.db2.gz RQUCRIJKSDYEDL-VXNVDRBHSA-N 1 0 163.220 1.776 40 0 ADABRO C[C@H]1Oc2c(F)cc(F)cc2[C@H]1[NH3+] 43633968 343257330 /nfs/dbraw/zinc/25/73/30/343257330.db2.gz OCLQVTSUNIZYKI-VHWMUFPASA-N 1 0 185.173 1.746 40 0 ADABRO Cc1cccc2c1O[C@@H](C)[C@H]2[NH3+] 43633434 343257399 /nfs/dbraw/zinc/25/73/99/343257399.db2.gz RQUCRIJKSDYEDL-IONNQARKSA-N 1 0 163.220 1.776 40 0 ADABRO C[C@H]1Oc2ccc(F)cc2[C@@H]1[NH3+] 43633664 343257432 /nfs/dbraw/zinc/25/74/32/343257432.db2.gz TXWDZIJRNIITEM-MLUIRONXSA-N 1 0 167.183 1.606 40 0 ADABRO CC[C@H]1CCC(=O)[C@@H]([NH3+])C1 43651880 343258058 /nfs/dbraw/zinc/25/80/58/343258058.db2.gz XCHNGYWLCQVBMR-BQBZGAKWSA-N 1 0 141.214 1.093 40 0 ADABRO CC[C@@H]1CCC(=O)[C@H]([NH3+])C1 43651875 343258085 /nfs/dbraw/zinc/25/80/85/343258085.db2.gz XCHNGYWLCQVBMR-RNFRBKRXSA-N 1 0 141.214 1.093 40 0 ADABRO CC[C@@H]1CCC(=O)[C@@H]([NH3+])C1 43651879 343258121 /nfs/dbraw/zinc/25/81/21/343258121.db2.gz XCHNGYWLCQVBMR-RQJHMYQMSA-N 1 0 141.214 1.093 40 0 ADABRO CC[C@H]1CCC(=O)[C@H]([NH3+])C1 43651877 343258182 /nfs/dbraw/zinc/25/81/82/343258182.db2.gz XCHNGYWLCQVBMR-NKWVEPMBSA-N 1 0 141.214 1.093 40 0 ADABRO CC(C)[C@@H]([NH3+])C[C@H](O)C(C)(C)C 44138985 343261302 /nfs/dbraw/zinc/26/13/02/343261302.db2.gz WHLFHLNCCPQGEI-IUCAKERBSA-N 1 0 173.300 1.767 40 0 ADABRO CC[C@@H](O)C[C@@H]([NH3+])c1ccccc1 44139007 343261322 /nfs/dbraw/zinc/26/13/22/343261322.db2.gz DNGRLALONHXQSX-GHMZBOCLSA-N 1 0 179.263 1.847 40 0 ADABRO N[C@H]1C[NH2+]CC[C@H]1c1ccc(F)cc1 44136257 343261413 /nfs/dbraw/zinc/26/14/13/343261413.db2.gz OYJVKDXIVAYFTH-QWRGUYRKSA-N 1 0 194.253 1.230 40 0 ADABRO N[C@H]1C[NH2+]CC[C@@H]1c1ccc(F)cc1 44136260 343261495 /nfs/dbraw/zinc/26/14/95/343261495.db2.gz OYJVKDXIVAYFTH-MNOVXSKESA-N 1 0 194.253 1.230 40 0 ADABRO Cc1ccc([C@@H]([NH3+])CCO)s1 44198028 343262011 /nfs/dbraw/zinc/26/20/11/343262011.db2.gz DOKNARALGPKJCL-ZETCQYMHSA-N 1 0 171.265 1.439 40 0 ADABRO Cc1ccc(C)c([C@H]([NH3+])CCO)c1 44232205 343262375 /nfs/dbraw/zinc/26/23/75/343262375.db2.gz YTGKRACHPANUME-LLVKDONJSA-N 1 0 179.263 1.686 40 0 ADABRO Cc1cc(C)c([C@@H]([NH3+])CCO)c(C)c1 44232201 343262400 /nfs/dbraw/zinc/26/24/00/343262400.db2.gz CFYWHUCUXXBENR-NSHDSACASA-N 1 0 193.290 1.994 40 0 ADABRO Cc1cc(C)c([C@H]([NH3+])CCO)c(C)c1 44232197 343262473 /nfs/dbraw/zinc/26/24/73/343262473.db2.gz CFYWHUCUXXBENR-LLVKDONJSA-N 1 0 193.290 1.994 40 0 ADABRO Cc1ccc(C)c([C@@H]([NH3+])CCO)c1 44232209 343262507 /nfs/dbraw/zinc/26/25/07/343262507.db2.gz YTGKRACHPANUME-NSHDSACASA-N 1 0 179.263 1.686 40 0 ADABRO Cc1cc(C)c(C[NH3+])c(Cl)n1 44236532 343262626 /nfs/dbraw/zinc/26/26/26/343262626.db2.gz DIHVSJJEHJPPLZ-UHFFFAOYSA-N 1 0 170.643 1.811 40 0 ADABRO Cc1ccc(F)c([C@@H]([NH3+])CCO)c1 44234365 343262642 /nfs/dbraw/zinc/26/26/42/343262642.db2.gz GHSBYGCOHBBIDG-JTQLQIEISA-N 1 0 183.226 1.516 40 0 ADABRO Cc1ccc(F)c(CC[NH3+])c1F 44248943 343262653 /nfs/dbraw/zinc/26/26/53/343262653.db2.gz YJYZXIWVIJDXGQ-UHFFFAOYSA-N 1 0 171.190 1.774 40 0 ADABRO CCc1cccc(C[NH3+])c1 44249415 343262659 /nfs/dbraw/zinc/26/26/59/343262659.db2.gz BEBFJOSPYYGOKL-UHFFFAOYSA-N 1 0 135.210 1.708 40 0 in-vitro ADABRO Cc1ccc(F)c([C@H]([NH3+])CCO)c1 44234361 343262697 /nfs/dbraw/zinc/26/26/97/343262697.db2.gz GHSBYGCOHBBIDG-SNVBAGLBSA-N 1 0 183.226 1.516 40 0 ADABRO Cc1ccc([C@H]([NH3+])CCO)cc1F 44233481 343262706 /nfs/dbraw/zinc/26/27/06/343262706.db2.gz OKJUEOIOGVGDGR-SNVBAGLBSA-N 1 0 183.226 1.516 40 0 ADABRO Cc1ccc([C@@H]([NH3+])CCO)c(F)c1 44235601 343262709 /nfs/dbraw/zinc/26/27/09/343262709.db2.gz RIRUUXIAGMYBHB-JTQLQIEISA-N 1 0 183.226 1.516 40 0 ADABRO Cc1ccc([C@H]([NH3+])CCO)cc1C 44232802 343262763 /nfs/dbraw/zinc/26/27/63/343262763.db2.gz PUQXLWUCIHPEDW-LLVKDONJSA-N 1 0 179.263 1.686 40 0 ADABRO Cc1ccc(F)cc1[C@H]([NH3+])CCO 44233505 343262766 /nfs/dbraw/zinc/26/27/66/343262766.db2.gz JWCDWPRUBSNVAJ-SNVBAGLBSA-N 1 0 183.226 1.516 40 0 ADABRO Cc1ccsc1[C@H]([NH3+])CCO 44232529 343262805 /nfs/dbraw/zinc/26/28/05/343262805.db2.gz WIRLDGKQEBXDOF-SSDOTTSWSA-N 1 0 171.265 1.439 40 0 ADABRO Cc1ccc(CC[NH3+])c(F)c1F 44248927 343262835 /nfs/dbraw/zinc/26/28/35/343262835.db2.gz GGDCPLSBKSIEOL-UHFFFAOYSA-N 1 0 171.190 1.774 40 0 ADABRO Cc1cc(C)cc([C@@H]([NH3+])CCO)c1 44233103 343262852 /nfs/dbraw/zinc/26/28/52/343262852.db2.gz FZCVXACUYYIARU-NSHDSACASA-N 1 0 179.263 1.686 40 0 ADABRO Cc1csc(N)c1C[NH3+] 44249794 343262859 /nfs/dbraw/zinc/26/28/59/343262859.db2.gz FDTCCHMSBQEELF-UHFFFAOYSA-N 1 0 142.227 1.097 40 0 ADABRO Cc1cc([C@H]([NH3+])CCO)ccc1F 44233463 343262864 /nfs/dbraw/zinc/26/28/64/343262864.db2.gz RJYCYJFOKKJHEE-SNVBAGLBSA-N 1 0 183.226 1.516 40 0 ADABRO Cc1ccc([C@H]([NH3+])CCO)c(F)c1 44235598 343262868 /nfs/dbraw/zinc/26/28/68/343262868.db2.gz RIRUUXIAGMYBHB-SNVBAGLBSA-N 1 0 183.226 1.516 40 0 ADABRO Cc1ccc([C@@H]([NH3+])CCO)cc1C 44232805 343262877 /nfs/dbraw/zinc/26/28/77/343262877.db2.gz PUQXLWUCIHPEDW-NSHDSACASA-N 1 0 179.263 1.686 40 0 ADABRO Cc1ccsc1[C@@H]([NH3+])CCO 44232533 343262878 /nfs/dbraw/zinc/26/28/78/343262878.db2.gz WIRLDGKQEBXDOF-ZETCQYMHSA-N 1 0 171.265 1.439 40 0 ADABRO Cc1cccc([C@H]([NH3+])CCO)c1C 44233403 343262881 /nfs/dbraw/zinc/26/28/81/343262881.db2.gz GRABBATVFYPVQL-LLVKDONJSA-N 1 0 179.263 1.686 40 0 ADABRO Cc1ccc(F)c(CC[NH3+])n1 44373786 343264191 /nfs/dbraw/zinc/26/41/91/343264191.db2.gz SKDWXNJRZFALOG-UHFFFAOYSA-N 1 0 154.188 1.030 40 0 ADABRO CCc1cccc(CC[NH3+])c1 44372236 343264301 /nfs/dbraw/zinc/26/43/01/343264301.db2.gz PXADRXFYOVHBED-UHFFFAOYSA-N 1 0 149.237 1.750 40 0 ADABRO C[C@H]([NH3+])CCC(F)(F)F 44411576 343265037 /nfs/dbraw/zinc/26/50/37/343265037.db2.gz DKLTZLGWDAMODR-BYPYZUCNSA-N 1 0 141.136 1.676 40 0 ADABRO C[C@H]([NH3+])C[C@H](C)C(F)(F)F 44411016 343265039 /nfs/dbraw/zinc/26/50/39/343265039.db2.gz GDHXRQSDQMINEY-WHFBIAKZSA-N 1 0 155.163 1.922 40 0 in-vitro ADABRO C[C@@H]([NH3+])CCC(F)(F)F 44411579 343265065 /nfs/dbraw/zinc/26/50/65/343265065.db2.gz DKLTZLGWDAMODR-SCSAIBSYSA-N 1 0 141.136 1.676 40 0 ADABRO Cc1cc(C)c(C[C@H]([NH3+])CO)c(C)c1 44463704 343265745 /nfs/dbraw/zinc/26/57/45/343265745.db2.gz KXRIOHKXMMPFNM-NSHDSACASA-N 1 0 193.290 1.474 40 0 ADABRO CC(C)[C@H]([NH3+])c1ccco1 44467210 343265914 /nfs/dbraw/zinc/26/59/14/343265914.db2.gz PXVNXKHDHZIQNP-QMMMGPOBSA-N 1 0 139.198 1.935 40 0 ADABRO Cc1ccc([C@@H](N)C[NH3+])cc1Cl 44472508 343266121 /nfs/dbraw/zinc/26/61/21/343266121.db2.gz TUUYPRDNBBGQEI-VIFPVBQESA-N 1 0 184.670 1.607 40 0 ADABRO CC(C)[NH2+]CCC1CC1 49730495 343276566 /nfs/dbraw/zinc/27/65/66/343276566.db2.gz BTOWKIJEJVVLOM-UHFFFAOYSA-N 1 0 127.231 1.785 40 0 ADABRO [NH3+]CC[C@@H](O)c1ccc(F)cc1F 44472879 343266212 /nfs/dbraw/zinc/26/62/12/343266212.db2.gz QQRPHCLIBCXACF-SECBINFHSA-N 1 0 187.189 1.347 40 0 ADABRO Cc1ccc([C@H](N)C[NH3+])cc1Cl 44472505 343266254 /nfs/dbraw/zinc/26/62/54/343266254.db2.gz TUUYPRDNBBGQEI-SECBINFHSA-N 1 0 184.670 1.607 40 0 ADABRO [NH3+]CC[C@H](O)c1ccc(F)cc1F 44472881 343266269 /nfs/dbraw/zinc/26/62/69/343266269.db2.gz QQRPHCLIBCXACF-VIFPVBQESA-N 1 0 187.189 1.347 40 0 ADABRO Cc1cccc([C@@H](N)C[NH3+])c1C 44470318 343266365 /nfs/dbraw/zinc/26/63/65/343266365.db2.gz RRHHGSNSNIHWDX-JTQLQIEISA-N 1 0 164.252 1.262 40 0 ADABRO Cc1ccc(F)c([C@@H](N)C[NH3+])c1 44472254 343266379 /nfs/dbraw/zinc/26/63/79/343266379.db2.gz FJCPOTWIKINTJF-VIFPVBQESA-N 1 0 168.215 1.093 40 0 ADABRO Cc1cccc([C@H](N)C[NH3+])c1C 44470315 343266397 /nfs/dbraw/zinc/26/63/97/343266397.db2.gz RRHHGSNSNIHWDX-SNVBAGLBSA-N 1 0 164.252 1.262 40 0 ADABRO COCCC[NH2+]C1CCC1 44480382 343266589 /nfs/dbraw/zinc/26/65/89/343266589.db2.gz IMRFVHYTNPAQKA-UHFFFAOYSA-N 1 0 143.230 1.165 40 0 ADABRO CC[C@H](C)[NH2+][C@@H](C)c1cnn(C)c1 44494250 343266673 /nfs/dbraw/zinc/26/66/73/343266673.db2.gz WJVCXZAYVZQJBJ-IUCAKERBSA-N 1 0 181.283 1.869 40 0 ADABRO C[C@H]([NH2+]C1CC1)c1cnn(C)c1 44494177 343266770 /nfs/dbraw/zinc/26/67/70/343266770.db2.gz NCLCHHYODZXHBL-ZETCQYMHSA-N 1 0 165.240 1.233 40 0 ADABRO CC(C)[NH2+][C@@H](C)c1cnn(C)c1 44494241 343266804 /nfs/dbraw/zinc/26/68/04/343266804.db2.gz NYXYJPHZCOLPRT-QMMMGPOBSA-N 1 0 167.256 1.479 40 0 ADABRO CC(C)[NH2+][C@H](C)c1cnn(C)c1 44494242 343266822 /nfs/dbraw/zinc/26/68/22/343266822.db2.gz NYXYJPHZCOLPRT-MRVPVSSYSA-N 1 0 167.256 1.479 40 0 ADABRO CC[C@H](C)[NH2+][C@H](C)c1cnn(C)c1 44494252 343267031 /nfs/dbraw/zinc/26/70/31/343267031.db2.gz WJVCXZAYVZQJBJ-DTWKUNHWSA-N 1 0 181.283 1.869 40 0 ADABRO CC(C)[NH2+]C[C@H]1CCCCN1C 44561700 343267574 /nfs/dbraw/zinc/26/75/74/343267574.db2.gz KSISIIKXAXIUAE-SNVBAGLBSA-N 1 0 170.300 1.469 40 0 ADABRO CC(C)[NH2+]C[C@@H]1CCCCN1C 44561699 343267741 /nfs/dbraw/zinc/26/77/41/343267741.db2.gz KSISIIKXAXIUAE-JTQLQIEISA-N 1 0 170.300 1.469 40 0 ADABRO Cc1cc(C[NH2+]C2CCC2)no1 44693411 343268093 /nfs/dbraw/zinc/26/80/93/343268093.db2.gz GIDOOCKEZMSKKC-UHFFFAOYSA-N 1 0 166.224 1.625 40 0 ADABRO Cc1cc2[nH]cc(N)c2c[nH+]1 44713120 343268578 /nfs/dbraw/zinc/26/85/78/343268578.db2.gz MNTCBIKDERKVMW-UHFFFAOYSA-N 1 0 147.181 1.454 40 0 in-vitro ADABRO CCn1cccc1C[NH2+]CCOC 45205828 343271786 /nfs/dbraw/zinc/27/17/86/343271786.db2.gz OOOOJBCAJFJLEV-UHFFFAOYSA-N 1 0 182.267 1.244 40 0 ADABRO Cc1cc2c(N)ccc(N)c2c[nH+]1 45817301 343272477 /nfs/dbraw/zinc/27/24/77/343272477.db2.gz CLXGDIDYRSOQFG-UHFFFAOYSA-N 1 0 173.219 1.708 40 0 in-vitro ADABRO CN(C)c1cc2[nH]ccc2c[nH+]1 45800789 343272499 /nfs/dbraw/zinc/27/24/99/343272499.db2.gz KGELXNWMQNWXKN-UHFFFAOYSA-N 1 0 161.208 1.629 40 0 ADABRO Cc1ccc2cnn(CCC[NH3+])c2c1 45921315 343272782 /nfs/dbraw/zinc/27/27/82/343272782.db2.gz LFVVKPMHYFCOJY-UHFFFAOYSA-N 1 0 189.262 1.694 40 0 ADABRO Cc1nn(CCC[NH3+])c2ccccc12 45921307 343272784 /nfs/dbraw/zinc/27/27/84/343272784.db2.gz HJGGVWDQDRITHU-UHFFFAOYSA-N 1 0 189.262 1.694 40 0 ADABRO CCCC[N@@H+]1C[C@@H]2C[C@H](C1)C2=O 47845165 343273109 /nfs/dbraw/zinc/27/31/09/343273109.db2.gz GEGAPRIPUAYATL-DTORHVGOSA-N 1 0 167.252 1.307 40 0 ADABRO CC(C)OCC[C@@H](C)[NH3+] 47840622 343273247 /nfs/dbraw/zinc/27/32/47/343273247.db2.gz NNJIXQISNRISRV-SSDOTTSWSA-N 1 0 131.219 1.149 40 0 ADABRO CCC[NH+]1CCC(C(=O)OCC)CC1 48068296 343273528 /nfs/dbraw/zinc/27/35/28/343273528.db2.gz PFZMRZVBGLZEEV-UHFFFAOYSA-N 1 0 199.294 1.672 40 0 ADABRO Cc1cccc(C[NH2+]C[C@H](C)O)c1C 48241952 343274185 /nfs/dbraw/zinc/27/41/85/343274185.db2.gz WRQVFBCBRIGLST-JTQLQIEISA-N 1 0 193.290 1.774 40 0 ADABRO CC[C@H](C)OCCC[NH3+] 48264025 343274334 /nfs/dbraw/zinc/27/43/34/343274334.db2.gz WXJLPCYHBGBNQO-ZETCQYMHSA-N 1 0 131.219 1.150 40 0 ADABRO Cc1cc(C=O)cn1-c1cc[nH+]cc1 48508568 343274640 /nfs/dbraw/zinc/27/46/40/343274640.db2.gz IGZRSPZJCSSULS-UHFFFAOYSA-N 1 0 186.214 1.993 40 0 ADABRO CCc1nnc([C@@H]([NH3+])C(C)C)[nH]1 48630893 343275058 /nfs/dbraw/zinc/27/50/58/343275058.db2.gz WRNHNEALHPOXOP-ZETCQYMHSA-N 1 0 168.244 1.023 40 0 ADABRO CCc1nnc([C@H]([NH3+])C(C)C)[nH]1 48630892 343275082 /nfs/dbraw/zinc/27/50/82/343275082.db2.gz WRNHNEALHPOXOP-SSDOTTSWSA-N 1 0 168.244 1.023 40 0 ADABRO CC[C@@H]([NH3+])C(=O)OC1CCCCC1 48632159 343275254 /nfs/dbraw/zinc/27/52/54/343275254.db2.gz RLCWNMXJPIYPAF-SECBINFHSA-N 1 0 185.267 1.600 40 0 ADABRO Cc1nc(=S)[nH]c2c1C[N@H+](C)CC2 49474129 343275534 /nfs/dbraw/zinc/27/55/34/343275534.db2.gz YISVJBXOGYHQHV-UHFFFAOYSA-N 1 0 195.291 1.062 40 0 ADABRO Cc1c[nH]c(NC(=[NH2+])N2CCCC2)n1 49474258 343275699 /nfs/dbraw/zinc/27/56/99/343275699.db2.gz RMVPSNNRUJMMGC-UHFFFAOYSA-N 1 0 193.254 1.161 40 0 ADABRO C1CO[C@@H](C[NH2+]CCC2CC2)C1 49730508 343276502 /nfs/dbraw/zinc/27/65/02/343276502.db2.gz KPMJOSSJRCJDKP-SNVBAGLBSA-N 1 0 169.268 1.555 40 0 ADABRO C1CO[C@H](C[NH2+]CCC2CC2)C1 49730510 343276530 /nfs/dbraw/zinc/27/65/30/343276530.db2.gz KPMJOSSJRCJDKP-JTQLQIEISA-N 1 0 169.268 1.555 40 0 ADABRO CCc1ccc([C@@H](C[NH3+])OC)cc1 49805562 343276990 /nfs/dbraw/zinc/27/69/90/343276990.db2.gz FAXXQNPNTWZTLP-LLVKDONJSA-N 1 0 179.263 1.895 40 0 ADABRO CCc1ccc([C@H](C[NH3+])OC)cc1 49805563 343277033 /nfs/dbraw/zinc/27/70/33/343277033.db2.gz FAXXQNPNTWZTLP-NSHDSACASA-N 1 0 179.263 1.895 40 0 ADABRO CC(C)[N@H+](CCO)Cc1ccncc1 49826663 343277243 /nfs/dbraw/zinc/27/72/43/343277243.db2.gz FFILQIWHNLXUIH-UHFFFAOYSA-N 1 0 194.278 1.284 40 0 ADABRO CCC[N@@H+]1CCCC[C@H]1CCO 50104925 343278041 /nfs/dbraw/zinc/27/80/41/343278041.db2.gz VYTXWGYJPWQBAR-JTQLQIEISA-N 1 0 171.284 1.633 40 0 ADABRO CC(C)[N@H+](CCO)Cc1ccccn1 50103695 343278050 /nfs/dbraw/zinc/27/80/50/343278050.db2.gz LFCBZIKFWDHKQY-UHFFFAOYSA-N 1 0 194.278 1.284 40 0 ADABRO Cc1ccc(C[N@@H+]2CCC[C@H](O)C2)o1 50103504 343278142 /nfs/dbraw/zinc/27/81/42/343278142.db2.gz SUXYXMKDJLWLBH-JTQLQIEISA-N 1 0 195.262 1.545 40 0 ADABRO Cc1ccc(C[N@@H+]2CCC[C@@H](O)C2)o1 50103505 343278319 /nfs/dbraw/zinc/27/83/19/343278319.db2.gz SUXYXMKDJLWLBH-SNVBAGLBSA-N 1 0 195.262 1.545 40 0 ADABRO CC(C)[N@H+](CCO)Cc1ccsc1 50103863 343278341 /nfs/dbraw/zinc/27/83/41/343278341.db2.gz SRELJMCAGWHKBO-UHFFFAOYSA-N 1 0 199.319 1.951 40 0 ADABRO CC(C)[N@H+](CCO)Cc1cccnc1 50103696 343278418 /nfs/dbraw/zinc/27/84/18/343278418.db2.gz FEBUXXQUWYVKHV-UHFFFAOYSA-N 1 0 194.278 1.284 40 0 ADABRO Cc1ccc(C[NH+]2CCC(O)CC2)o1 50103576 343278486 /nfs/dbraw/zinc/27/84/86/343278486.db2.gz GQVYDCYEWPRNCM-UHFFFAOYSA-N 1 0 195.262 1.545 40 0 ADABRO CC[C@@H]([NH3+])COc1ccc(F)cc1 50181061 343279330 /nfs/dbraw/zinc/27/93/30/343279330.db2.gz IRLJOYNHOIFAPA-SECBINFHSA-N 1 0 183.226 1.942 40 0 ADABRO CC[C@H]([NH3+])COc1ccc(F)cc1 50181060 343279359 /nfs/dbraw/zinc/27/93/59/343279359.db2.gz IRLJOYNHOIFAPA-VIFPVBQESA-N 1 0 183.226 1.942 40 0 ADABRO CC[C@H]([NH3+])COCc1ccccc1 50180710 343279394 /nfs/dbraw/zinc/27/93/94/343279394.db2.gz DFQWOAPAERBEID-NSHDSACASA-N 1 0 179.263 1.941 40 0 ADABRO CC[C@H]([NH3+])COc1cccc(F)c1 50181086 343279421 /nfs/dbraw/zinc/27/94/21/343279421.db2.gz NTWLELKSTVYWHX-VIFPVBQESA-N 1 0 183.226 1.942 40 0 ADABRO Cc1ccc(C[NH2+]CC(C)(C)O)s1 50225479 343279812 /nfs/dbraw/zinc/27/98/12/343279812.db2.gz FGIQDMRPWPDBPH-UHFFFAOYSA-N 1 0 199.319 1.917 40 0 ADABRO Cc1ccsc1CN1CC[C@@H]([NH3+])C1 50227855 343280041 /nfs/dbraw/zinc/28/00/41/343280041.db2.gz PBMGBUITGIKFMH-SECBINFHSA-N 1 0 196.319 1.590 40 0 ADABRO CC[NH2+]C(CC)(CC)CN 50270072 343280442 /nfs/dbraw/zinc/28/04/42/343280442.db2.gz QFTRKCSREVEABR-UHFFFAOYSA-N 1 0 144.262 1.113 40 0 ADABRO CC(C)Nc1ccccc1C[NH3+] 50423118 343282569 /nfs/dbraw/zinc/28/25/69/343282569.db2.gz RWTYONSRSGDORW-UHFFFAOYSA-N 1 0 164.252 1.966 40 0 ADABRO CC[C@H](C)C[N@H+](CC)CCN 50424240 343282821 /nfs/dbraw/zinc/28/28/21/343282821.db2.gz VFWKLLXJANNXRE-VIFPVBQESA-N 1 0 158.289 1.313 40 0 in-vitro ADABRO C[NH2+]CC1(OC)CCCC1 50482464 343283012 /nfs/dbraw/zinc/28/30/12/343283012.db2.gz WAFLIFILRXTZOB-UHFFFAOYSA-N 1 0 143.230 1.165 40 0 ADABRO C[NH2+]CC1(OC)CCC(C)CC1 50482582 343283098 /nfs/dbraw/zinc/28/30/98/343283098.db2.gz URNZHTRFZHYPMZ-UHFFFAOYSA-N 1 0 171.284 1.801 40 0 ADABRO C[NH2+]CC1(OC)CCCCC1 50482324 343283208 /nfs/dbraw/zinc/28/32/08/343283208.db2.gz JQGCGZBRZHEGKR-UHFFFAOYSA-N 1 0 157.257 1.555 40 0 ADABRO CCC1CCC2(CC1)C[NH2+]CCO2 50503430 343283372 /nfs/dbraw/zinc/28/33/72/343283372.db2.gz DVXLFEBATROBMX-UHFFFAOYSA-N 1 0 183.295 1.945 40 0 ADABRO C[NH2+]C[C@]1(OC)CCC[C@H](C)C1 50503636 343283517 /nfs/dbraw/zinc/28/35/17/343283517.db2.gz XOHLJAPWGXQOHH-UWVGGRQHSA-N 1 0 171.284 1.801 40 0 ADABRO CC1CCC2(CC1)C[NH2+]CCO2 50503428 343283661 /nfs/dbraw/zinc/28/36/61/343283661.db2.gz OUGNVZFZHUYVRU-UHFFFAOYSA-N 1 0 169.268 1.555 40 0 ADABRO CCn1cc(C[NH2+]CCCOC)cn1 50539476 343283777 /nfs/dbraw/zinc/28/37/77/343283777.db2.gz INMJIKTTXUTEIK-UHFFFAOYSA-N 1 0 197.282 1.029 40 0 ADABRO CCCC[NH2+]Cc1cnn(CC)c1 50539380 343284069 /nfs/dbraw/zinc/28/40/69/343284069.db2.gz PRIGGDXZLAMFAZ-UHFFFAOYSA-N 1 0 181.283 1.793 40 0 ADABRO Cc1cc(C[NH2+][C@H](C)CO)ccc1F 50545023 343284286 /nfs/dbraw/zinc/28/42/86/343284286.db2.gz IHQUAVMHWXXBEQ-SECBINFHSA-N 1 0 197.253 1.605 40 0 ADABRO C[C@H]1CCCN(C(N)=[NH2+])[C@@H]1C 50565266 343284290 /nfs/dbraw/zinc/28/42/90/343284290.db2.gz IKDGAHAFHQWJNR-NKWVEPMBSA-N 1 0 155.245 1.000 40 0 ADABRO C[C@@H]1CCCN(C(N)=[NH2+])[C@@H]1C 50565265 343284303 /nfs/dbraw/zinc/28/43/03/343284303.db2.gz IKDGAHAFHQWJNR-RNFRBKRXSA-N 1 0 155.245 1.000 40 0 ADABRO Cc1cc(C[NH2+]C[C@H](C)O)ccc1F 50545017 343284385 /nfs/dbraw/zinc/28/43/85/343284385.db2.gz FGVCXZTUKPRXOJ-VIFPVBQESA-N 1 0 197.253 1.605 40 0 ADABRO Cc1cc(C[NH2+][C@@H](C)CO)ccc1F 50545022 343284463 /nfs/dbraw/zinc/28/44/63/343284463.db2.gz IHQUAVMHWXXBEQ-VIFPVBQESA-N 1 0 197.253 1.605 40 0 ADABRO Cc1cc(C[NH2+]CCO)ccc1F 50544911 343284484 /nfs/dbraw/zinc/28/44/84/343284484.db2.gz UPSDGFONHZECBK-UHFFFAOYSA-N 1 0 183.226 1.216 40 0 ADABRO Cc1cc(C[NH2+]C[C@@H](C)O)ccc1F 50545016 343284505 /nfs/dbraw/zinc/28/45/05/343284505.db2.gz FGVCXZTUKPRXOJ-SECBINFHSA-N 1 0 197.253 1.605 40 0 ADABRO Cc1cc(F)ccc1[C@H]([NH3+])CO 50580844 343284771 /nfs/dbraw/zinc/28/47/71/343284771.db2.gz ORMVQCBVLBZZFR-SECBINFHSA-N 1 0 169.199 1.126 40 0 ADABRO Cc1cc(F)ccc1C[NH2+]CCCO 50569238 343284796 /nfs/dbraw/zinc/28/47/96/343284796.db2.gz XPEBLAHPVOHPKJ-UHFFFAOYSA-N 1 0 197.253 1.606 40 0 ADABRO Cc1cc(F)ccc1C[NH2+]C[C@@H](C)O 50569311 343284838 /nfs/dbraw/zinc/28/48/38/343284838.db2.gz ODJFGTXHDVVPEC-SECBINFHSA-N 1 0 197.253 1.605 40 0 ADABRO Cc1cc(F)ccc1[C@@H]1C[C@@H]1[NH3+] 50568874 343284845 /nfs/dbraw/zinc/28/48/45/343284845.db2.gz JZFHHVZMVUZUGB-UWVGGRQHSA-N 1 0 165.211 1.949 40 0 ADABRO Cc1cc(F)ccc1C[NH2+]CCO 50569280 343284913 /nfs/dbraw/zinc/28/49/13/343284913.db2.gz CZBRKIACFQFCDG-UHFFFAOYSA-N 1 0 183.226 1.216 40 0 ADABRO Cc1cc(F)ccc1C[NH2+][C@@H](C)CO 50569313 343284932 /nfs/dbraw/zinc/28/49/32/343284932.db2.gz CLIUGNXWJUUZIJ-VIFPVBQESA-N 1 0 197.253 1.605 40 0 ADABRO Cc1cc(F)ccc1[C@H]1C[C@H]1[NH3+] 50568877 343285025 /nfs/dbraw/zinc/28/50/25/343285025.db2.gz JZFHHVZMVUZUGB-NXEZZACHSA-N 1 0 165.211 1.949 40 0 ADABRO Cc1cc(C)nc(S[C@H](C)C[NH3+])n1 51607778 343290380 /nfs/dbraw/zinc/29/03/80/343290380.db2.gz PJZNVUKHWDGHJT-MRVPVSSYSA-N 1 0 197.307 1.533 40 0 ADABRO Cc1cc(C)nc(S[C@@H](C)C[NH3+])n1 51607776 343290390 /nfs/dbraw/zinc/29/03/90/343290390.db2.gz PJZNVUKHWDGHJT-QMMMGPOBSA-N 1 0 197.307 1.533 40 0 ADABRO C[NH2+]CCSc1nc(C)cc(C)n1 51608023 343290391 /nfs/dbraw/zinc/29/03/91/343290391.db2.gz WWJQPOUUOYEICQ-UHFFFAOYSA-N 1 0 197.307 1.405 40 0 ADABRO CCc1ccc([C@@H]([NH3+])CO)s1 51721070 343292151 /nfs/dbraw/zinc/29/21/51/343292151.db2.gz IEWATRQQRCSZFF-ZETCQYMHSA-N 1 0 171.265 1.303 40 0 ADABRO CCc1ccc([C@H]([NH3+])CO)s1 51721069 343292341 /nfs/dbraw/zinc/29/23/41/343292341.db2.gz IEWATRQQRCSZFF-SSDOTTSWSA-N 1 0 171.265 1.303 40 0 ADABRO C[C@H]1CC[N@H+](CCN)[C@H](C)C1 51729274 343292704 /nfs/dbraw/zinc/29/27/04/343292704.db2.gz VUFICTAFAQCUJY-DTWKUNHWSA-N 1 0 156.273 1.066 40 0 in-vitro ADABRO CC(C)S[C@H]1CC[NH2+]C1 51784145 343293530 /nfs/dbraw/zinc/29/35/30/343293530.db2.gz UISNSSNXVJRRKV-ZETCQYMHSA-N 1 0 145.271 1.490 40 0 ADABRO Cc1cccnc1OC[C@@H]1CCC[NH2+]1 51866405 343294407 /nfs/dbraw/zinc/29/44/07/343294407.db2.gz ACLLJWSAIMJZAS-JTQLQIEISA-N 1 0 192.262 1.521 40 0 ADABRO Cc1ccc(COCC[NH3+])cc1C 51864704 343294475 /nfs/dbraw/zinc/29/44/75/343294475.db2.gz FBIQUXRRVJWTRD-UHFFFAOYSA-N 1 0 179.263 1.779 40 0 ADABRO CC[C@H](C)C[NH2+][C@@H]1CCCC[C@@H]1O 51994210 343297086 /nfs/dbraw/zinc/29/70/86/343297086.db2.gz BDGIMXGQVNKTLN-AXFHLTTASA-N 1 0 185.311 1.926 40 0 ADABRO CC[C@H](C)C[NH2+][C@H]1CCCC[C@@H]1O 51994215 343297148 /nfs/dbraw/zinc/29/71/48/343297148.db2.gz BDGIMXGQVNKTLN-DCAQKATOSA-N 1 0 185.311 1.926 40 0 ADABRO C[C@@]1(c2ccccn2)CC[NH2+]C1 51955034 343297204 /nfs/dbraw/zinc/29/72/04/343297204.db2.gz BRYPNVLQRGFJGC-SNVBAGLBSA-N 1 0 162.236 1.333 40 0 ADABRO C[C@]1(c2ccccn2)CC[NH2+]C1 51955033 343297273 /nfs/dbraw/zinc/29/72/73/343297273.db2.gz BRYPNVLQRGFJGC-JTQLQIEISA-N 1 0 162.236 1.333 40 0 ADABRO C[C@]1(c2ccsc2)CC[NH2+]C1 51955220 343297277 /nfs/dbraw/zinc/29/72/77/343297277.db2.gz IBEBPSSZUXEWEC-VIFPVBQESA-N 1 0 167.277 1.999 40 0 ADABRO CNC(=[NH2+])Nc1ccc(F)cc1 52069656 343299723 /nfs/dbraw/zinc/29/97/23/343299723.db2.gz UTPIZBCPKGPCCW-UHFFFAOYSA-N 1 0 167.187 1.392 40 0 in-vitro ADABRO C[C@]1(C2CC2)C[C@H]1[NH3+] 52126204 343300782 /nfs/dbraw/zinc/30/07/82/343300782.db2.gz QWAZVNATGMOPLB-RNFRBKRXSA-N 1 0 111.188 1.134 40 0 ADABRO C[C@@]1(c2cccs2)C[C@@H]1[NH3+] 52126021 343300798 /nfs/dbraw/zinc/30/07/98/343300798.db2.gz BMCXTMYSRLAMMM-POYBYMJQSA-N 1 0 153.250 1.737 40 0 ADABRO C[C@@]1(c2cccs2)C[C@H]1[NH3+] 52126023 343300822 /nfs/dbraw/zinc/30/08/22/343300822.db2.gz BMCXTMYSRLAMMM-HTRCEHHLSA-N 1 0 153.250 1.737 40 0 ADABRO C[C@]1(C2CC2)C[C@@H]1[NH3+] 52126202 343300824 /nfs/dbraw/zinc/30/08/24/343300824.db2.gz QWAZVNATGMOPLB-NKWVEPMBSA-N 1 0 111.188 1.134 40 0 ADABRO CC[N@@H+]1CCC[C@@H]1CCCO 52761804 343306947 /nfs/dbraw/zinc/30/69/47/343306947.db2.gz PIZOOLADUBSPCV-SECBINFHSA-N 1 0 157.257 1.243 40 0 ADABRO CC[N@@H+]1CCC[C@H]1CCCO 52761805 343307094 /nfs/dbraw/zinc/30/70/94/343307094.db2.gz PIZOOLADUBSPCV-VIFPVBQESA-N 1 0 157.257 1.243 40 0 ADABRO CCC[N@@H+]1CCC[C@@H]1CCCO 52761842 343307134 /nfs/dbraw/zinc/30/71/34/343307134.db2.gz XWZOMVFPUZRUGK-SNVBAGLBSA-N 1 0 171.284 1.633 40 0 ADABRO Cc1ccc(C[NH2+]CC(C)(C)O)o1 53037286 343312612 /nfs/dbraw/zinc/31/26/12/343312612.db2.gz QXIPOVIMOXUNPM-UHFFFAOYSA-N 1 0 183.251 1.449 40 0 ADABRO C[C@H]1CCC[C@]2(COCC[NH2+]2)C1 53103123 343312940 /nfs/dbraw/zinc/31/29/40/343312940.db2.gz IWZXKUHCVUTRAE-VHSXEESVSA-N 1 0 169.268 1.555 40 0 ADABRO C[C@H]1CCC[C@@]2(COCC[NH2+]2)C1 53103128 343312957 /nfs/dbraw/zinc/31/29/57/343312957.db2.gz IWZXKUHCVUTRAE-UWVGGRQHSA-N 1 0 169.268 1.555 40 0 ADABRO Cc1cccc(NC[C@@H]2CCC[NH2+]2)n1 53255407 343313577 /nfs/dbraw/zinc/31/35/77/343313577.db2.gz MNRHSSMJQPJVBP-JTQLQIEISA-N 1 0 191.278 1.554 40 0 ADABRO C[NH2+]CCNc1cccc(Cl)c1 53387752 343314555 /nfs/dbraw/zinc/31/45/55/343314555.db2.gz IGAQIPLTSSXTHD-UHFFFAOYSA-N 1 0 184.670 1.971 40 0 ADABRO CC(C)[NH2+]C[C@H]1CCCN1C 53648898 343314835 /nfs/dbraw/zinc/31/48/35/343314835.db2.gz WXTPAHNDIURSAT-SECBINFHSA-N 1 0 156.273 1.079 40 0 ADABRO CC(C)[NH2+]C[C@@H]1CCCN1C 53648897 343314855 /nfs/dbraw/zinc/31/48/55/343314855.db2.gz WXTPAHNDIURSAT-VIFPVBQESA-N 1 0 156.273 1.079 40 0 ADABRO CCCC(C[NH3+])(CCC)C(=O)OC 53737989 343315719 /nfs/dbraw/zinc/31/57/19/343315719.db2.gz BSMPNTQZIDSKFP-UHFFFAOYSA-N 1 0 187.283 1.705 40 0 ADABRO CCCCCCN1CC[NH2+]C[C@H]1C 54373866 343321951 /nfs/dbraw/zinc/32/19/51/343321951.db2.gz NVGSMSKYZMJSGH-LLVKDONJSA-N 1 0 184.327 1.860 40 0 ADABRO CCC(CC)C(=O)N1CC[NH2+]C[C@@H]1C 54369793 343322179 /nfs/dbraw/zinc/32/21/79/343322179.db2.gz AWQKLHICEUXAQG-VIFPVBQESA-N 1 0 198.310 1.243 40 0 ADABRO CCC(CC)C(=O)N1CC[NH2+]C[C@H]1C 54369795 343322194 /nfs/dbraw/zinc/32/21/94/343322194.db2.gz AWQKLHICEUXAQG-SECBINFHSA-N 1 0 198.310 1.243 40 0 ADABRO C[C@H]1C[NH2+]CCN1C(=O)CC(C)(C)C 54370495 343322225 /nfs/dbraw/zinc/32/22/25/343322225.db2.gz UNHOPWPCJIMEQB-VIFPVBQESA-N 1 0 198.310 1.243 40 0 ADABRO C[C@H]1CNCC[N@@H+]1CC1CCCCC1 54373884 343322274 /nfs/dbraw/zinc/32/22/74/343322274.db2.gz AVKZTADNGDRVON-NSHDSACASA-N 1 0 196.338 1.860 40 0 ADABRO CCCCCCN1CC[NH2+]C[C@@H]1C 54373864 343322318 /nfs/dbraw/zinc/32/23/18/343322318.db2.gz NVGSMSKYZMJSGH-NSHDSACASA-N 1 0 184.327 1.860 40 0 ADABRO CCC(C)(C)C(=O)N1CCC[NH2+]CC1 54401391 343322885 /nfs/dbraw/zinc/32/28/85/343322885.db2.gz MFVKLADNTNCKBH-UHFFFAOYSA-N 1 0 198.310 1.245 40 0 ADABRO CCC(C)(C)C(=O)N1CC[NH2+]C[C@H]1C 54403869 343323278 /nfs/dbraw/zinc/32/32/78/343323278.db2.gz UBUPVSPVPVLWHK-SECBINFHSA-N 1 0 198.310 1.243 40 0 ADABRO CCC(C)(C)C(=O)N1CC[NH2+]C[C@@H]1C 54403868 343323453 /nfs/dbraw/zinc/32/34/53/343323453.db2.gz UBUPVSPVPVLWHK-VIFPVBQESA-N 1 0 198.310 1.243 40 0 ADABRO Cc1ccsc1CN(C)CC[NH3+] 54416903 343323790 /nfs/dbraw/zinc/32/37/90/343323790.db2.gz SKVGWNGGOZGQTH-UHFFFAOYSA-N 1 0 184.308 1.447 40 0 ADABRO C[C@H](c1ccc(F)cc1)N(C)CC[NH3+] 54416747 343323860 /nfs/dbraw/zinc/32/38/60/343323860.db2.gz SEFODHLPAZGSQH-SECBINFHSA-N 1 0 196.269 1.777 40 0 ADABRO CC[C@H](C)C[NH2+]CC(C)(C)O 54470348 343324878 /nfs/dbraw/zinc/32/48/78/343324878.db2.gz SDIGSNDAUXRXEZ-QMMMGPOBSA-N 1 0 159.273 1.393 40 0 ADABRO CCn1ncnc1[C@H]1CCCC[NH2+]1 54498976 343325325 /nfs/dbraw/zinc/32/53/25/343325325.db2.gz JWNAUBRDDQJNHW-MRVPVSSYSA-N 1 0 180.255 1.113 40 0 ADABRO CCn1ncnc1[C@@H]1CCCC[NH2+]1 54498973 343325599 /nfs/dbraw/zinc/32/55/99/343325599.db2.gz JWNAUBRDDQJNHW-QMMMGPOBSA-N 1 0 180.255 1.113 40 0 ADABRO C[C@@]1(C2CC2)C[C@@H]1C[NH3+] 54587649 343326174 /nfs/dbraw/zinc/32/61/74/343326174.db2.gz NGRSLXNMUOAQEQ-SFYZADRCSA-N 1 0 125.215 1.381 40 0 ADABRO C[C@]1(c2ccccc2)C[C@H]1C[NH3+] 54587956 343326567 /nfs/dbraw/zinc/32/65/67/343326567.db2.gz LSEHUZRRZVGAOE-WDEREUQCSA-N 1 0 161.248 1.923 40 0 ADABRO C[C@@]1(c2ccccc2)C[C@H]1C[NH3+] 54587958 343326727 /nfs/dbraw/zinc/32/67/27/343326727.db2.gz LSEHUZRRZVGAOE-QWRGUYRKSA-N 1 0 161.248 1.923 40 0 ADABRO C[C@]1(c2ccccc2)C[C@@H]1C[NH3+] 54587953 343326825 /nfs/dbraw/zinc/32/68/25/343326825.db2.gz LSEHUZRRZVGAOE-GHMZBOCLSA-N 1 0 161.248 1.923 40 0 ADABRO C[NH2+]CC(C)(C)CCOC 54637838 343327385 /nfs/dbraw/zinc/32/73/85/343327385.db2.gz WTLDHVORKBAOPU-UHFFFAOYSA-N 1 0 145.246 1.269 40 0 ADABRO Cc1nn(CC2CC2)c(C)c1C[NH3+] 54716394 343327682 /nfs/dbraw/zinc/32/76/82/343327682.db2.gz SVUYIJFAJFPSEX-UHFFFAOYSA-N 1 0 179.267 1.369 40 0 ADABRO c1nn(CC2CC2)cc1C[NH2+]C1CC1 54719923 343328170 /nfs/dbraw/zinc/32/81/70/343328170.db2.gz MLPSLXYUDSOATB-UHFFFAOYSA-N 1 0 191.278 1.545 40 0 ADABRO CC(C)[NH2+]Cc1cnn(CC2CC2)c1 54719714 343328218 /nfs/dbraw/zinc/32/82/18/343328218.db2.gz DCSSUGOIOBWXSU-UHFFFAOYSA-N 1 0 193.294 1.791 40 0 ADABRO CC[C@H](CO)[NH2+]Cc1cncs1 54770378 343328535 /nfs/dbraw/zinc/32/85/35/343328535.db2.gz KWJCYWNKHFWUFL-SSDOTTSWSA-N 1 0 186.280 1.004 40 0 ADABRO CCC(C)(C)[NH2+]Cc1cncnc1 54766836 343328548 /nfs/dbraw/zinc/32/85/48/343328548.db2.gz QQJRTJWDWNXFFJ-UHFFFAOYSA-N 1 0 179.267 1.755 40 0 ADABRO CC[C@H](C)[NH2+]Cc1cncnc1 54766840 343328618 /nfs/dbraw/zinc/32/86/18/343328618.db2.gz ALMZSBWZUOPLOV-QMMMGPOBSA-N 1 0 165.240 1.365 40 0 ADABRO CC(C)[C@@H](C)[NH2+]Cc1cncnc1 54767212 343328678 /nfs/dbraw/zinc/32/86/78/343328678.db2.gz ATGTWIUKNDZXMC-SECBINFHSA-N 1 0 179.267 1.611 40 0 ADABRO CC[C@@H](CO)[NH2+]Cc1cncs1 54770377 343328754 /nfs/dbraw/zinc/32/87/54/343328754.db2.gz KWJCYWNKHFWUFL-ZETCQYMHSA-N 1 0 186.280 1.004 40 0 ADABRO CC[N@@H+]1CCc2nnc(Cl)cc2C1 54930903 343331341 /nfs/dbraw/zinc/33/13/41/343331341.db2.gz CGXVTTHMAVIIKW-UHFFFAOYSA-N 1 0 197.669 1.508 40 0 ADABRO C[C@H]1CCC[C@@H](OC2C[NH2+]C2)C1 54931703 343331479 /nfs/dbraw/zinc/33/14/79/343331479.db2.gz RFHNJHRRSMQJKA-DTWKUNHWSA-N 1 0 169.268 1.554 40 0 ADABRO C[C@H]1CCC[C@H](OC2C[NH2+]C2)C1 54931701 343331517 /nfs/dbraw/zinc/33/15/17/343331517.db2.gz RFHNJHRRSMQJKA-IUCAKERBSA-N 1 0 169.268 1.554 40 0 ADABRO C[C@H]1Oc2cc(F)cc(F)c2[C@H]1[NH3+] 54932057 343331858 /nfs/dbraw/zinc/33/18/58/343331858.db2.gz VSSNBNXCAUCHKD-MOFOKWOHSA-N 1 0 185.173 1.746 40 0 ADABRO C[C@H]([NH3+])COc1cc(F)cc(F)c1 54932829 343331922 /nfs/dbraw/zinc/33/19/22/343331922.db2.gz GQEPIMQVKJUNHJ-LURJTMIESA-N 1 0 187.189 1.691 40 0 ADABRO C[C@H]1Oc2cc(F)cc(F)c2[C@@H]1[NH3+] 54932059 343331940 /nfs/dbraw/zinc/33/19/40/343331940.db2.gz VSSNBNXCAUCHKD-ALFREKQPSA-N 1 0 185.173 1.746 40 0 ADABRO CCc1ccc([C@H](O)C[NH3+])s1 55027131 343333013 /nfs/dbraw/zinc/33/30/13/343333013.db2.gz IIGAIKUTHZRAMP-SSDOTTSWSA-N 1 0 171.265 1.303 40 0 ADABRO CC(C)[C@H]1CN(C2CC2)CC[NH2+]1 56894931 343336218 /nfs/dbraw/zinc/33/62/18/343336218.db2.gz OWORJJFCUQMXFT-SNVBAGLBSA-N 1 0 168.284 1.079 40 0 ADABRO C[C@](O)([C@H]1CCC[NH2+]C1)C(F)(F)F 57219145 343336596 /nfs/dbraw/zinc/33/65/96/343336596.db2.gz UNXQZANPVORWHI-BQBZGAKWSA-N 1 0 197.200 1.299 40 0 ADABRO CC[C@H](C)[C@@H]([NH3+])C1=NOCC1 57219072 343336646 /nfs/dbraw/zinc/33/66/46/343336646.db2.gz VUYBPOBWFNPQOE-POYBYMJQSA-N 1 0 156.229 1.136 40 0 ADABRO C[C@](O)([C@H]1CCCC[NH2+]1)C(F)(F)F 57219156 343336670 /nfs/dbraw/zinc/33/66/70/343336670.db2.gz QKQAPGVAPMLVNY-RQJHMYQMSA-N 1 0 197.200 1.442 40 0 ADABRO C[C@](O)([C@@H]1CCCC[NH2+]1)C(F)(F)F 57219153 343336766 /nfs/dbraw/zinc/33/67/66/343336766.db2.gz QKQAPGVAPMLVNY-BQBZGAKWSA-N 1 0 197.200 1.442 40 0 ADABRO CC[C@H](C)[C@H]([NH3+])C1=NOCC1 57219070 343336790 /nfs/dbraw/zinc/33/67/90/343336790.db2.gz VUYBPOBWFNPQOE-XPUUQOCRSA-N 1 0 156.229 1.136 40 0 ADABRO C[C@](O)([C@@H]1CCC[NH2+]C1)C(F)(F)F 57219143 343336811 /nfs/dbraw/zinc/33/68/11/343336811.db2.gz UNXQZANPVORWHI-RQJHMYQMSA-N 1 0 197.200 1.299 40 0 ADABRO Cc1nn(C(C)(C)C)cc1C[NH3+] 57354255 343337010 /nfs/dbraw/zinc/33/70/10/343337010.db2.gz RJISRATUPSATGS-UHFFFAOYSA-N 1 0 167.256 1.405 40 0 ADABRO C[NH2+]CCCNCc1ccccc1F 57362403 343337086 /nfs/dbraw/zinc/33/70/86/343337086.db2.gz YLSTTXPKNAEJFQ-UHFFFAOYSA-N 1 0 196.269 1.525 40 0 ADABRO Cc1c2ccccc2nn1CCC[NH3+] 57354542 343337090 /nfs/dbraw/zinc/33/70/90/343337090.db2.gz FCZNIMKECZQHJF-UHFFFAOYSA-N 1 0 189.262 1.694 40 0 ADABRO Cc1ccc(COCC[NH3+])c(C)c1 57936231 343338104 /nfs/dbraw/zinc/33/81/04/343338104.db2.gz AYRJJQBGXFSUES-UHFFFAOYSA-N 1 0 179.263 1.779 40 0 ADABRO CCCCCC[C@@](C)([NH3+])C(=O)OC 57824762 343338223 /nfs/dbraw/zinc/33/82/23/343338223.db2.gz YOISMMZMXRZXGY-SNVBAGLBSA-N 1 0 187.283 1.847 40 0 ADABRO CCCCCC[C@](C)([NH3+])C(=O)OC 57824759 343338294 /nfs/dbraw/zinc/33/82/94/343338294.db2.gz YOISMMZMXRZXGY-JTQLQIEISA-N 1 0 187.283 1.847 40 0 ADABRO Cc1ccc(C(=O)[C@@H](C)[NH3+])cc1C 58327321 343339768 /nfs/dbraw/zinc/33/97/68/343339768.db2.gz XBZGQMVLGRTUGM-SECBINFHSA-N 1 0 177.247 1.833 40 0 ADABRO C[NH2+]CCCNCc1ccsc1 58615308 343341173 /nfs/dbraw/zinc/34/11/73/343341173.db2.gz UYFGMDVPUQBCSG-UHFFFAOYSA-N 1 0 184.308 1.447 40 0 ADABRO C[C@@]1(C#N)CCCC[C@@H]1[NH3+] 59710993 343347050 /nfs/dbraw/zinc/34/70/50/343347050.db2.gz JRQJBKWRHJWATN-YUMQZZPRSA-N 1 0 138.214 1.418 40 0 ADABRO C[C@]1(C#N)CCCC[C@H]1[NH3+] 59710994 343347156 /nfs/dbraw/zinc/34/71/56/343347156.db2.gz JRQJBKWRHJWATN-HTQZYQBOSA-N 1 0 138.214 1.418 40 0 ADABRO C[C@@]1(C#N)CCCC[C@H]1[NH3+] 59710995 343347213 /nfs/dbraw/zinc/34/72/13/343347213.db2.gz JRQJBKWRHJWATN-SFYZADRCSA-N 1 0 138.214 1.418 40 0 ADABRO C[C@]1(C#N)CCCC[C@@H]1[NH3+] 59710992 343347218 /nfs/dbraw/zinc/34/72/18/343347218.db2.gz JRQJBKWRHJWATN-JGVFFNPUSA-N 1 0 138.214 1.418 40 0 ADABRO CN(C)[C@@](C)(C[NH3+])c1ccccc1 59842761 343347994 /nfs/dbraw/zinc/34/79/94/343347994.db2.gz MUMLDOWKYAHPJP-NSHDSACASA-N 1 0 178.279 1.422 40 0 ADABRO CN(C)[C@](C)(C[NH3+])c1ccccc1 59842759 343348056 /nfs/dbraw/zinc/34/80/56/343348056.db2.gz MUMLDOWKYAHPJP-LLVKDONJSA-N 1 0 178.279 1.422 40 0 ADABRO CCc1ccc(CC[NH3+])nc1 59823182 343348073 /nfs/dbraw/zinc/34/80/73/343348073.db2.gz BGHVSZXZNPMDJV-UHFFFAOYSA-N 1 0 150.225 1.145 40 0 ADABRO CN1CC[NH2+]C[C@H]1Cc1ccccc1 59974554 343349517 /nfs/dbraw/zinc/34/95/17/343349517.db2.gz BYCJMYBUFIKCPP-GFCCVEGCSA-N 1 0 190.290 1.133 40 0 in-vitro ADABRO CC(C)(CO)CC1CC[NH2+]CC1 59979947 343349732 /nfs/dbraw/zinc/34/97/32/343349732.db2.gz AHTLZJHKOXCHAF-UHFFFAOYSA-N 1 0 171.284 1.395 40 0 ADABRO OCc1ccccc1[C@@H]1CCCC[NH2+]1 60056304 343350035 /nfs/dbraw/zinc/35/00/35/343350035.db2.gz QDOBYYMPLNCWDZ-LBPRGKRZSA-N 1 0 191.274 1.994 40 0 ADABRO OCc1ccccc1[C@H]1CCCC[NH2+]1 60056305 343350266 /nfs/dbraw/zinc/35/02/66/343350266.db2.gz QDOBYYMPLNCWDZ-GFCCVEGCSA-N 1 0 191.274 1.994 40 0 ADABRO CC1(C)C2CCC1([NH3+])CC2 60111589 343351093 /nfs/dbraw/zinc/35/10/93/343351093.db2.gz DJKWOYUPLUMZTA-UHFFFAOYSA-N 1 0 139.242 1.914 40 0 ADABRO CC[C@@H](CO)[NH2+][C@H]1CCCSC1 61572236 343357190 /nfs/dbraw/zinc/35/71/90/343357190.db2.gz DQMDMCLDAKTLJU-IUCAKERBSA-N 1 0 189.324 1.243 40 0 ADABRO CC[C@@H](CO)[NH2+][C@@H]1CCCSC1 61572227 343357402 /nfs/dbraw/zinc/35/74/02/343357402.db2.gz DQMDMCLDAKTLJU-DTWKUNHWSA-N 1 0 189.324 1.243 40 0 ADABRO CC(C)Cc1nnc([C@@H](C)[NH3+])[nH]1 61843928 343365352 /nfs/dbraw/zinc/36/53/52/343365352.db2.gz NBVNXPZOPKZWHA-ZCFIWIBFSA-N 1 0 168.244 1.023 40 0 ADABRO C[C@H]([NH3+])c1nnc(C(C)(C)C)[nH]1 61843948 343365318 /nfs/dbraw/zinc/36/53/18/343365318.db2.gz GBSOOANSSAAEHT-YFKPBYRVSA-N 1 0 168.244 1.122 40 0 ADABRO C[C@H]([NH3+])c1nc(-c2ccco2)n[nH]1 61843878 343365344 /nfs/dbraw/zinc/36/53/44/343365344.db2.gz CUDAANMBXSCSCA-YFKPBYRVSA-N 1 0 178.195 1.084 40 0 ADABRO CC[C@@H]([NH3+])CCc1ccco1 62102310 343370676 /nfs/dbraw/zinc/37/06/76/343370676.db2.gz ZJFATPSBLJWNMS-MRVPVSSYSA-N 1 0 153.225 1.950 40 0 ADABRO CC[C@H]([NH3+])CCc1ccco1 62102309 343370722 /nfs/dbraw/zinc/37/07/22/343370722.db2.gz ZJFATPSBLJWNMS-QMMMGPOBSA-N 1 0 153.225 1.950 40 0 ADABRO Cc1ccc(C[NH3+])c(=O)n1CC(C)C 62198846 343372271 /nfs/dbraw/zinc/37/22/71/343372271.db2.gz MKDLUWODWXXSCU-UHFFFAOYSA-N 1 0 194.278 1.271 40 0 ADABRO CN(C)c1cccc(F)c1C(N)=[NH2+] 62565946 343374990 /nfs/dbraw/zinc/37/49/90/343374990.db2.gz HLXBIVRBWRSWER-UHFFFAOYSA-N 1 0 181.214 1.176 40 0 ADABRO CCC(CC)C(=O)N1CC[NH2+][C@H](C)C1 62568142 343376027 /nfs/dbraw/zinc/37/60/27/343376027.db2.gz DYSGOUBJUAUEJN-SECBINFHSA-N 1 0 198.310 1.243 40 0 ADABRO CCC(CC)C(=O)N1CC[NH2+][C@@H](C)C1 62568143 343376372 /nfs/dbraw/zinc/37/63/72/343376372.db2.gz DYSGOUBJUAUEJN-VIFPVBQESA-N 1 0 198.310 1.243 40 0 ADABRO CC(C)Cc1ccc(C[NH3+])o1 62702048 343377363 /nfs/dbraw/zinc/37/73/63/343377363.db2.gz ZDNCJDNLDCULOJ-UHFFFAOYSA-N 1 0 153.225 1.937 40 0 ADABRO Cc1cccc([C@H]2C[C@@]2(C[NH3+])CO)c1 62713652 343377656 /nfs/dbraw/zinc/37/76/56/343377656.db2.gz OFMWPQWSIABDMJ-VXGBXAGGSA-N 1 0 191.274 1.420 40 0 ADABRO Cc1cccc([C@@H]2C[C@@]2(C[NH3+])CO)c1 62713650 343377690 /nfs/dbraw/zinc/37/76/90/343377690.db2.gz OFMWPQWSIABDMJ-NWDGAFQWSA-N 1 0 191.274 1.420 40 0 ADABRO Cc1ccc([C@H]2C[C@]2(C[NH3+])CO)cc1 62713635 343377699 /nfs/dbraw/zinc/37/76/99/343377699.db2.gz KQEQQDQHRCWFER-NEPJUHHUSA-N 1 0 191.274 1.420 40 0 ADABRO Cc1cccc([C@@H]2C[C@]2(C[NH3+])CO)c1 62713654 343377713 /nfs/dbraw/zinc/37/77/13/343377713.db2.gz OFMWPQWSIABDMJ-RYUDHWBXSA-N 1 0 191.274 1.420 40 0 ADABRO Cc1ccccc1[C@H]1C[C@]1(C[NH3+])CO 62713647 343377740 /nfs/dbraw/zinc/37/77/40/343377740.db2.gz YEGOXZLQNDBWJN-NEPJUHHUSA-N 1 0 191.274 1.420 40 0 ADABRO Cc1ccc([C@H](O)C(C)(C)[NH3+])o1 62710270 343377742 /nfs/dbraw/zinc/37/77/42/343377742.db2.gz OSQFTNFWUFPPKC-QMMMGPOBSA-N 1 0 169.224 1.359 40 0 ADABRO Cc1ccc(C[C@H](C[NH3+])CO)s1 62711373 343377764 /nfs/dbraw/zinc/37/77/64/343377764.db2.gz MTZDJMKOAACKNW-MRVPVSSYSA-N 1 0 185.292 1.166 40 0 ADABRO Cc1ccc([C@H]2C[C@@]2(C[NH3+])CO)cc1 62713630 343377794 /nfs/dbraw/zinc/37/77/94/343377794.db2.gz KQEQQDQHRCWFER-VXGBXAGGSA-N 1 0 191.274 1.420 40 0 ADABRO Cc1ccc([C@@H](O)C(C)(C)[NH3+])o1 62710273 343377806 /nfs/dbraw/zinc/37/78/06/343377806.db2.gz OSQFTNFWUFPPKC-MRVPVSSYSA-N 1 0 169.224 1.359 40 0 ADABRO C[C@H]1CC(=O)C[C@H](C)[NH+]1C 62715453 343377839 /nfs/dbraw/zinc/37/78/39/343377839.db2.gz YHUNCTAOWLYFHG-BQBZGAKWSA-N 1 0 141.214 1.058 40 0 ADABRO Cc1ccc([C@@H]2C[C@]2(C[NH3+])CO)cc1 62713633 343377873 /nfs/dbraw/zinc/37/78/73/343377873.db2.gz KQEQQDQHRCWFER-RYUDHWBXSA-N 1 0 191.274 1.420 40 0 ADABRO Cc1ccc(OCC[NH3+])cc1Cl 62710389 343377890 /nfs/dbraw/zinc/37/78/90/343377890.db2.gz WACIYVQWGLJCOX-UHFFFAOYSA-N 1 0 185.654 1.986 40 0 ADABRO Cc1ccc(C[C@@H](C[NH3+])CO)s1 62711370 343377925 /nfs/dbraw/zinc/37/79/25/343377925.db2.gz MTZDJMKOAACKNW-QMMMGPOBSA-N 1 0 185.292 1.166 40 0 ADABRO [NH3+]C[C@@]1(CO)C[C@H]1c1ccccc1F 62713578 343377964 /nfs/dbraw/zinc/37/79/64/343377964.db2.gz QROOXNZJZADIDM-GXSJLCMTSA-N 1 0 195.237 1.250 40 0 ADABRO CC[C@@H](C)c1nc(CC[NH3+])c[nH]1 62716578 343378207 /nfs/dbraw/zinc/37/82/07/343378207.db2.gz KCWWIBBJYFAVBA-SSDOTTSWSA-N 1 0 167.256 1.424 40 0 ADABRO CC1(C)C[C@H]([NH3+])C(=O)c2ccccc21 62719757 343378224 /nfs/dbraw/zinc/37/82/24/343378224.db2.gz JPISBJBFYQZQON-JTQLQIEISA-N 1 0 189.258 1.878 40 0 ADABRO CCC(C)(C)[NH2+]Cc1cnc(N)nc1 62717406 343378257 /nfs/dbraw/zinc/37/82/57/343378257.db2.gz YSTWPGSAWQMPTJ-UHFFFAOYSA-N 1 0 194.282 1.337 40 0 ADABRO CC[C@H](C)c1nc(CC[NH3+])c[nH]1 62716579 343378335 /nfs/dbraw/zinc/37/83/35/343378335.db2.gz KCWWIBBJYFAVBA-ZETCQYMHSA-N 1 0 167.256 1.424 40 0 ADABRO CCC[NH2+]Cc1cnc(NC)nc1 62717447 343378354 /nfs/dbraw/zinc/37/83/54/343378354.db2.gz QUKIVPZYDBXUFF-UHFFFAOYSA-N 1 0 180.255 1.018 40 0 ADABRO CCC[NH2+]Cc1cnc(SC)nc1 62717216 343378379 /nfs/dbraw/zinc/37/83/79/343378379.db2.gz TTXWBFAZRGDDNO-UHFFFAOYSA-N 1 0 197.307 1.698 40 0 ADABRO CC1(C)C[C@@H]([NH3+])C(=O)c2ccccc21 62719760 343378449 /nfs/dbraw/zinc/37/84/49/343378449.db2.gz JPISBJBFYQZQON-SNVBAGLBSA-N 1 0 189.258 1.878 40 0 ADABRO CCC[NH2+]Cc1cnc(NCC)nc1 62717533 343378460 /nfs/dbraw/zinc/37/84/60/343378460.db2.gz RATDPMXMUPCRKE-UHFFFAOYSA-N 1 0 194.282 1.408 40 0 ADABRO CCc1n[nH]c(CC[NH+]2CCCC2)n1 62719450 343378466 /nfs/dbraw/zinc/37/84/66/343378466.db2.gz GXDHCIYILRZCMJ-UHFFFAOYSA-N 1 0 194.282 1.005 40 0 ADABRO CCCC[NH2+]Cc1cnc(NC)nc1 62717435 343378481 /nfs/dbraw/zinc/37/84/81/343378481.db2.gz NDFPNOWYVSEPMP-UHFFFAOYSA-N 1 0 194.282 1.408 40 0 ADABRO CCCCC[NH2+]Cc1cnc(N)nc1 62717369 343378485 /nfs/dbraw/zinc/37/84/85/343378485.db2.gz HRENUZNFGYXJMU-UHFFFAOYSA-N 1 0 194.282 1.339 40 0 ADABRO C[NH2+]CC1(C)CC1 62720345 343378913 /nfs/dbraw/zinc/37/89/13/343378913.db2.gz BXWMIHKQAAXKOG-UHFFFAOYSA-N 1 0 99.177 1.006 40 0 ADABRO CCc1noc(C2(C)CC[NH2+]CC2)n1 62843218 343383113 /nfs/dbraw/zinc/38/31/13/343383113.db2.gz KKLMIORPKNOWHY-UHFFFAOYSA-N 1 0 195.266 1.273 40 0 ADABRO Cc1ccc([C@@H]([NH3+])C2CC2)cn1 62949868 343387611 /nfs/dbraw/zinc/38/76/11/343387611.db2.gz WHBDJUGSKXQJHI-JTQLQIEISA-N 1 0 162.236 1.800 40 0 ADABRO Cc1ccc([C@H]([NH3+])C2CC2)cn1 62949867 343387873 /nfs/dbraw/zinc/38/78/73/343387873.db2.gz WHBDJUGSKXQJHI-SNVBAGLBSA-N 1 0 162.236 1.800 40 0 ADABRO CC1(c2ccccn2)CC[NH2+]CC1 62951016 343388352 /nfs/dbraw/zinc/38/83/52/343388352.db2.gz FHJVRQDOSKJNLB-UHFFFAOYSA-N 1 0 176.263 1.723 40 0 ADABRO CC1(c2cccnc2)CC[NH2+]CC1 62951017 343388367 /nfs/dbraw/zinc/38/83/67/343388367.db2.gz QUKTWLAPKNBMGY-UHFFFAOYSA-N 1 0 176.263 1.723 40 0 in-vitro ADABRO CCCNC(=[NH2+])c1cccnc1 62994643 343395547 /nfs/dbraw/zinc/39/55/47/343395547.db2.gz NYHAHYZJDPPATD-UHFFFAOYSA-N 1 0 163.224 1.407 40 0 ADABRO CC(C)NC(=[NH2+])c1cccnc1 62994720 343395893 /nfs/dbraw/zinc/39/58/93/343395893.db2.gz NQYCYEUQPQAEKV-UHFFFAOYSA-N 1 0 163.224 1.405 40 0 ADABRO CC(C)[C@H]1C[C@H]([NH3+])CCO1 64034080 343407230 /nfs/dbraw/zinc/40/72/30/343407230.db2.gz QTKZZBJRJATJQY-HTQZYQBOSA-N 1 0 143.230 1.149 40 0 in-vitro ADABRO C[NH+](C)Cc1ccc(CCCO)cc1 64874377 343407617 /nfs/dbraw/zinc/40/76/17/343407617.db2.gz CSPQXAAPFFTTGX-UHFFFAOYSA-N 1 0 193.290 1.673 40 0 ADABRO CC(C)N(CC[NH2+]C1CC1)C(C)C 64875574 343407669 /nfs/dbraw/zinc/40/76/69/343407669.db2.gz OWHZKQIJYKWFBO-UHFFFAOYSA-N 1 0 184.327 1.857 40 0 ADABRO CC1(C)C[NH2+]CCCCO1 64874267 343407801 /nfs/dbraw/zinc/40/78/01/343407801.db2.gz GJIXICKQKMUBIM-UHFFFAOYSA-N 1 0 143.230 1.165 40 0 ADABRO c1coc(C[C@H]2CCC[NH2+]C2)c1 68980289 343418661 /nfs/dbraw/zinc/41/86/61/343418661.db2.gz UAIFFPIIOPLYFD-SECBINFHSA-N 1 0 165.236 1.822 40 0 ADABRO c1cc(C[C@@H]2CCC[NH2+]C2)co1 68980284 343418736 /nfs/dbraw/zinc/41/87/36/343418736.db2.gz RYTGNHUXHBAZST-VIFPVBQESA-N 1 0 165.236 1.822 40 0 ADABRO c1coc(C[C@@H]2CCC[NH2+]C2)c1 68980288 343418956 /nfs/dbraw/zinc/41/89/56/343418956.db2.gz UAIFFPIIOPLYFD-VIFPVBQESA-N 1 0 165.236 1.822 40 0 ADABRO c1cc(C[C@H]2CCC[NH2+]C2)co1 68980286 343419080 /nfs/dbraw/zinc/41/90/80/343419080.db2.gz RYTGNHUXHBAZST-SECBINFHSA-N 1 0 165.236 1.822 40 0 ADABRO CCCC[C@]([NH3+])(CC)CO 68989336 343419735 /nfs/dbraw/zinc/41/97/35/343419735.db2.gz AQVAKYWHEGYKEE-MRVPVSSYSA-N 1 0 145.246 1.276 40 0 ADABRO CCC[NH2+]Cc1ccnn1CC 69049555 343424347 /nfs/dbraw/zinc/42/43/47/343424347.db2.gz GQFIORSVPTYNKL-UHFFFAOYSA-N 1 0 167.256 1.403 40 0 ADABRO CCC[NH2+]Cc1ccnn1CCC 69049561 343424366 /nfs/dbraw/zinc/42/43/66/343424366.db2.gz IJWGRKKTHTXLIV-UHFFFAOYSA-N 1 0 181.283 1.793 40 0 ADABRO Cc1ccccc1/C=C/C[NH3+] 69049993 343424694 /nfs/dbraw/zinc/42/46/94/343424694.db2.gz KZAPOLRTWLXDIL-QPJJXVBHSA-N 1 0 147.221 1.967 40 0 ADABRO CCn1nccc1[C@H]1CCCC[NH2+]1 69631262 343428508 /nfs/dbraw/zinc/42/85/08/343428508.db2.gz IYDRUKDIVFSUHN-SECBINFHSA-N 1 0 179.267 1.718 40 0 ADABRO CCn1nccc1[C@@H]1CCCC[NH2+]1 69631259 343428725 /nfs/dbraw/zinc/42/87/25/343428725.db2.gz IYDRUKDIVFSUHN-VIFPVBQESA-N 1 0 179.267 1.718 40 0 ADABRO C[C@H]([NH3+])CCC(=O)Nc1ccccc1 69838656 343444242 /nfs/dbraw/zinc/44/42/42/343444242.db2.gz JSTIMPLEXGCPIG-VIFPVBQESA-N 1 0 192.262 1.753 40 0 ADABRO C[C@](O)(C1CC1)[C@H]1CCCC[NH2+]1 69842559 343445082 /nfs/dbraw/zinc/44/50/82/343445082.db2.gz PDDYDSMKBKSLTH-ZJUUUORDSA-N 1 0 169.268 1.290 40 0 ADABRO C[C@](O)(C1CC1)[C@@H]1CCCC[NH2+]1 69842555 343445228 /nfs/dbraw/zinc/44/52/28/343445228.db2.gz PDDYDSMKBKSLTH-UWVGGRQHSA-N 1 0 169.268 1.290 40 0 ADABRO CC(C)[C@H]1C[C@@H]([NH3+])CCO1 69851165 343448652 /nfs/dbraw/zinc/44/86/52/343448652.db2.gz QTKZZBJRJATJQY-JGVFFNPUSA-N 1 0 143.230 1.149 40 0 in-vitro ADABRO CC(C)[C@@H]1C[C@H]([NH3+])CCO1 69851163 343448740 /nfs/dbraw/zinc/44/87/40/343448740.db2.gz QTKZZBJRJATJQY-SFYZADRCSA-N 1 0 143.230 1.149 40 0 in-vitro ADABRO CC(C)[C@@H]1C[C@@H]([NH3+])CCO1 69851164 343448852 /nfs/dbraw/zinc/44/88/52/343448852.db2.gz QTKZZBJRJATJQY-YUMQZZPRSA-N 1 0 143.230 1.149 40 0 in-vitro ADABRO CCC1(CC)C[C@@H]([NH3+])CCO1 69853661 343449854 /nfs/dbraw/zinc/44/98/54/343449854.db2.gz SYEFYWOBJCEVNY-QMMMGPOBSA-N 1 0 157.257 1.683 40 0 ADABRO CCC1(CC)C[C@H]([NH3+])CCO1 69853660 343449897 /nfs/dbraw/zinc/44/98/97/343449897.db2.gz SYEFYWOBJCEVNY-MRVPVSSYSA-N 1 0 157.257 1.683 40 0 ADABRO CC(C)[NH2+][C@H](C)c1cnccn1 70024376 343467365 /nfs/dbraw/zinc/46/73/65/343467365.db2.gz SNCLJOGCWSMVHG-MRVPVSSYSA-N 1 0 165.240 1.536 40 0 ADABRO C[C@H]([NH2+]C1CC1)c1cnccn1 70024343 343467661 /nfs/dbraw/zinc/46/76/61/343467661.db2.gz YALHAMIDHHOUIO-ZETCQYMHSA-N 1 0 163.224 1.290 40 0 ADABRO C[C@@]1(c2ccccn2)CCC[NH2+]C1 70063797 343472758 /nfs/dbraw/zinc/47/27/58/343472758.db2.gz DRDGANMTXUQXHV-LLVKDONJSA-N 1 0 176.263 1.723 40 0 ADABRO CCC(=O)NCCC[NH+]1CCCCC1 70224824 343480654 /nfs/dbraw/zinc/48/06/54/343480654.db2.gz FJSYYOJCBFTWKF-UHFFFAOYSA-N 1 0 198.310 1.389 40 0 ADABRO Cc1nc2c(n1C1CC1)CC[NH2+]C2 70236052 343485574 /nfs/dbraw/zinc/48/55/74/343485574.db2.gz QQAMFSLKJGXTRA-UHFFFAOYSA-N 1 0 177.251 1.172 40 0 ADABRO Cc1c(F)cccc1[C@@H]1C[C@H]1[NH3+] 70452847 343487330 /nfs/dbraw/zinc/48/73/30/343487330.db2.gz FCCYDTLLIYKILS-WCBMZHEXSA-N 1 0 165.211 1.949 40 0 ADABRO Cc1c(F)cccc1[C@H]1C[C@H]1[NH3+] 70452848 343487406 /nfs/dbraw/zinc/48/74/06/343487406.db2.gz FCCYDTLLIYKILS-PSASIEDQSA-N 1 0 165.211 1.949 40 0 ADABRO Cc1c(F)cccc1[C@@H]1C[C@@H]1[NH3+] 70452845 343487410 /nfs/dbraw/zinc/48/74/10/343487410.db2.gz FCCYDTLLIYKILS-WPRPVWTQSA-N 1 0 165.211 1.949 40 0 ADABRO C[NH+](C)[C@H](CO)c1cccc(F)c1 70453017 343487545 /nfs/dbraw/zinc/48/75/45/343487545.db2.gz YEDNEHDLVZOLCL-SNVBAGLBSA-N 1 0 183.226 1.421 40 0 ADABRO C[NH+](C)[C@](C)(CO)c1ccccc1 70453376 343487553 /nfs/dbraw/zinc/48/75/53/343487553.db2.gz LPRFMORIBYRUCI-LLVKDONJSA-N 1 0 179.263 1.456 40 0 ADABRO C[NH+](C)[C@@H](CO)c1cccc(F)c1 70453016 343487580 /nfs/dbraw/zinc/48/75/80/343487580.db2.gz YEDNEHDLVZOLCL-JTQLQIEISA-N 1 0 183.226 1.421 40 0 ADABRO CN(C)[C@](C)(C[NH3+])c1cccs1 70453213 343487603 /nfs/dbraw/zinc/48/76/03/343487603.db2.gz ZXYPYYLJVIFANE-SECBINFHSA-N 1 0 184.308 1.484 40 0 ADABRO CN(C)[C@@](C)(C[NH3+])c1cccs1 70453214 343487720 /nfs/dbraw/zinc/48/77/20/343487720.db2.gz ZXYPYYLJVIFANE-VIFPVBQESA-N 1 0 184.308 1.484 40 0 ADABRO C[NH2+]C/C=C/c1ccccc1OC 70453110 343487704 /nfs/dbraw/zinc/48/77/04/343487704.db2.gz TXVXMBCDRHVFMI-FNORWQNLSA-N 1 0 177.247 1.928 40 0 ADABRO C[NH2+]C/C=C/c1cccc(OC)c1 70453139 343487730 /nfs/dbraw/zinc/48/77/30/343487730.db2.gz CPXKTWVFMLRRFD-GQCTYLIASA-N 1 0 177.247 1.928 40 0 ADABRO Cc1ccccc1[C@](C)(N)C[NH3+] 70453392 343487907 /nfs/dbraw/zinc/48/79/07/343487907.db2.gz MSIRFLDIMIOSKR-SNVBAGLBSA-N 1 0 164.252 1.128 40 0 ADABRO Cc1cccc2[nH]cc([C@H](O)C[NH3+])c12 70453462 343488018 /nfs/dbraw/zinc/48/80/18/343488018.db2.gz OQXUZHJCQWLTFQ-SNVBAGLBSA-N 1 0 190.246 1.468 40 0 ADABRO Cc1ccccc1[C@](C)(C[NH3+])N(C)C 70453395 343488041 /nfs/dbraw/zinc/48/80/41/343488041.db2.gz HUKQKVWCQRJUFH-LBPRGKRZSA-N 1 0 192.306 1.731 40 0 ADABRO C[NH+](C)[C@@](C)(CO)c1ccccc1 70453377 343488099 /nfs/dbraw/zinc/48/80/99/343488099.db2.gz LPRFMORIBYRUCI-NSHDSACASA-N 1 0 179.263 1.456 40 0 ADABRO Cc1ccccc1[C@](C)(CO)[NH+](C)C 70453403 343488113 /nfs/dbraw/zinc/48/81/13/343488113.db2.gz CLXYEXSQNQRWJB-LBPRGKRZSA-N 1 0 193.290 1.764 40 0 ADABRO C[C@H]1C[C@@H](C2CC2)C[NH2+]1 70586845 343497739 /nfs/dbraw/zinc/49/77/39/343497739.db2.gz BFENVUACYXUJPK-POYBYMJQSA-N 1 0 125.215 1.394 40 0 ADABRO C[C@H]1C[C@H](C2CC2)C[NH2+]1 70586843 343497803 /nfs/dbraw/zinc/49/78/03/343497803.db2.gz BFENVUACYXUJPK-XPUUQOCRSA-N 1 0 125.215 1.394 40 0 ADABRO CCC[NH2+]Cc1cn(C)nc1C 70631382 343510170 /nfs/dbraw/zinc/51/01/70/343510170.db2.gz SPYNQYDOIVTVJN-UHFFFAOYSA-N 1 0 167.256 1.228 40 0 ADABRO CCn1ccc(C[NH2+]CC(C)C)n1 70632132 343510280 /nfs/dbraw/zinc/51/02/80/343510280.db2.gz HWVUDQXGUNMMJQ-UHFFFAOYSA-N 1 0 181.283 1.649 40 0 ADABRO CCCCn1ccc(C[NH3+])n1 70630968 343510300 /nfs/dbraw/zinc/51/03/00/343510300.db2.gz FFZRSGGIRNIPLP-UHFFFAOYSA-N 1 0 153.229 1.142 40 0 ADABRO CCC[NH2+]Cc1ccn(CCC)n1 70631958 343510625 /nfs/dbraw/zinc/51/06/25/343510625.db2.gz KCCGMBJLOHKRCV-UHFFFAOYSA-N 1 0 181.283 1.793 40 0 ADABRO CCCCCn1ccc(C[NH3+])n1 70708168 343526461 /nfs/dbraw/zinc/52/64/61/343526461.db2.gz YMQRTXPJZYZBRL-UHFFFAOYSA-N 1 0 167.256 1.532 40 0 ADABRO CCn1cc(C[NH2+]CC(C)C)c(C)n1 70708682 343526556 /nfs/dbraw/zinc/52/65/56/343526556.db2.gz OPRMASQQYKBVGB-UHFFFAOYSA-N 1 0 195.310 1.957 40 0 ADABRO CC(C)[C@@H]([NH3+])c1nc2cc[nH]cc-2n1 70801338 343532842 /nfs/dbraw/zinc/53/28/42/343532842.db2.gz UEKUOOTZQBONDN-SECBINFHSA-N 1 0 190.250 1.614 40 0 ADABRO CC[C@H]([NH3+])c1ccc(=S)[nH]c1 72225681 343566427 /nfs/dbraw/zinc/56/64/27/343566427.db2.gz DFDNGTLNMOKZMW-ZETCQYMHSA-N 1 0 168.265 1.780 40 0 ADABRO Cc1[nH+]c(C)c(N)c(C)c1N 71256358 343551169 /nfs/dbraw/zinc/55/11/69/343551169.db2.gz CCVBPIQLDLDOLQ-UHFFFAOYSA-N 1 0 151.213 1.171 40 0 ADABRO Cc1[nH+]c(N)c(N)c(C)c1C 71255783 343551369 /nfs/dbraw/zinc/55/13/69/343551369.db2.gz BOVZGAUKICYHPI-UHFFFAOYSA-N 1 0 151.213 1.171 40 0 ADABRO Cc1cc(O)ccc1C[NH3+] 71453588 343552903 /nfs/dbraw/zinc/55/29/03/343552903.db2.gz ZCSZQQJJMJQAQH-UHFFFAOYSA-N 1 0 137.182 1.159 40 0 in-vitro ADABRO Cc1nc2c(s1)C[C@@H]([NH3+])CC2 71484853 343553364 /nfs/dbraw/zinc/55/33/64/343553364.db2.gz MOAWELIBRRNSMC-LURJTMIESA-N 1 0 168.265 1.268 40 0 ADABRO Cc1ccc2c(c1)[C@@H]([NH3+])CCN2 71479978 343553478 /nfs/dbraw/zinc/55/34/78/343553478.db2.gz WVPFNSHXCLDJRN-VIFPVBQESA-N 1 0 162.236 1.810 40 0 ADABRO Cc1nc2c(s1)C[C@H]([NH3+])CC2 71484851 343553545 /nfs/dbraw/zinc/55/35/45/343553545.db2.gz MOAWELIBRRNSMC-ZCFIWIBFSA-N 1 0 168.265 1.268 40 0 ADABRO Cc1cccc(C2C[NH2+]C2)c1 71495362 343553954 /nfs/dbraw/zinc/55/39/54/343553954.db2.gz QCQFZWYBXJXIAP-UHFFFAOYSA-N 1 0 147.221 1.682 40 0 ADABRO CC(C)n1cccc1CC[NH3+] 71495445 343554075 /nfs/dbraw/zinc/55/40/75/343554075.db2.gz CIYXVOFMDKMQCX-UHFFFAOYSA-N 1 0 152.241 1.570 40 0 ADABRO CCn1cccc1CC[NH3+] 71495254 343554150 /nfs/dbraw/zinc/55/41/50/343554150.db2.gz UZHJWWNKUFBJHO-UHFFFAOYSA-N 1 0 138.214 1.009 40 0 ADABRO CCc1ccc(C2C[NH2+]C2)cc1 71495669 343554431 /nfs/dbraw/zinc/55/44/31/343554431.db2.gz GZNAECZLCMIYEI-UHFFFAOYSA-N 1 0 161.248 1.936 40 0 ADABRO CCCCn1cccc1CC[NH3+] 71496054 343554556 /nfs/dbraw/zinc/55/45/56/343554556.db2.gz LGCGCRFBZOOHCJ-UHFFFAOYSA-N 1 0 166.268 1.789 40 0 ADABRO C[C@H]1C[N@@H+](C2CCCC2)CCN1 71496365 343554566 /nfs/dbraw/zinc/55/45/66/343554566.db2.gz KKCYKTHTNCFGJN-VIFPVBQESA-N 1 0 168.284 1.223 40 0 ADABRO Cc1ccc([C@@]2(O)CCC[NH2+]C2)cc1 71505938 343554890 /nfs/dbraw/zinc/55/48/90/343554890.db2.gz WBMRWGFGTXVBJZ-GFCCVEGCSA-N 1 0 191.274 1.566 40 0 ADABRO Cc1ccc([C@]2(O)CCC[NH2+]C2)cc1 71505937 343555329 /nfs/dbraw/zinc/55/53/29/343555329.db2.gz WBMRWGFGTXVBJZ-LBPRGKRZSA-N 1 0 191.274 1.566 40 0 ADABRO C[NH2+]CCCOC(F)(F)F 71792905 343558812 /nfs/dbraw/zinc/55/88/12/343558812.db2.gz DRIBPMSTQFQOFC-UHFFFAOYSA-N 1 0 157.135 1.132 40 0 ADABRO C[NH2+]CCSC(F)(F)F 71792907 343558967 /nfs/dbraw/zinc/55/89/67/343558967.db2.gz GQIPDJSLKNYKRU-UHFFFAOYSA-N 1 0 159.176 1.459 40 0 ADABRO CCC[NH2+]CCOC(F)(F)F 71792896 343559031 /nfs/dbraw/zinc/55/90/31/343559031.db2.gz UEDWROJZNORAAM-UHFFFAOYSA-N 1 0 171.162 1.522 40 0 ADABRO CCC(CC)[N@@H+]1CCNC[C@@H]1C 71978830 343559277 /nfs/dbraw/zinc/55/92/77/343559277.db2.gz HJJOGQPBUGFMDC-VIFPVBQESA-N 1 0 170.300 1.469 40 0 ADABRO CCC(C)(C)C(=O)N1CC[NH2+][C@@H](C)C1 71978922 343559317 /nfs/dbraw/zinc/55/93/17/343559317.db2.gz PDRPTJPJPZKONU-VIFPVBQESA-N 1 0 198.310 1.243 40 0 ADABRO CCC(C)(C)C(=O)N1CC[NH2+][C@H](C)C1 71978921 343559586 /nfs/dbraw/zinc/55/95/86/343559586.db2.gz PDRPTJPJPZKONU-SECBINFHSA-N 1 0 198.310 1.243 40 0 ADABRO C[C@H]1CN(C(=O)CC(C)(C)C)CC[NH2+]1 71978896 343559597 /nfs/dbraw/zinc/55/95/97/343559597.db2.gz HZALTKQWKPCGSD-VIFPVBQESA-N 1 0 198.310 1.243 40 0 ADABRO C[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1 72187708 343559942 /nfs/dbraw/zinc/55/99/42/343559942.db2.gz UXTUOUILDWJSSB-MRVPVSSYSA-N 1 0 165.240 1.219 40 0 ADABRO Cc1ccc2c(ccc[n+]2C)c1N 72193708 343560457 /nfs/dbraw/zinc/56/04/57/343560457.db2.gz MKXUPDZUKVASKA-UHFFFAOYSA-O 1 0 173.239 1.555 40 0 ADABRO Cc1cc(Cl)ccc1[C@@H]([NH3+])CO 72197561 343560553 /nfs/dbraw/zinc/56/05/53/343560553.db2.gz YPNQALBICLXJLZ-VIFPVBQESA-N 1 0 185.654 1.641 40 0 ADABRO Cc1cc(-n2cc(N)cn2)cc[nH+]1 72193426 343560581 /nfs/dbraw/zinc/56/05/81/343560581.db2.gz LYSSYIOCIVVPCI-UHFFFAOYSA-N 1 0 174.207 1.158 40 0 ADABRO CC(C)[NH2+]Cc1nccnc1Cl 72194579 343560668 /nfs/dbraw/zinc/56/06/68/343560668.db2.gz WVDSCXHIHNUVCJ-UHFFFAOYSA-N 1 0 185.658 1.628 40 0 ADABRO Cc1cccc(C)c1[C@H]([NH3+])CO 72197256 343560727 /nfs/dbraw/zinc/56/07/27/343560727.db2.gz JFQAARVENHNBAX-SECBINFHSA-N 1 0 165.236 1.296 40 0 ADABRO Cc1cc(Cl)ccc1[C@H]([NH3+])CO 72197560 343560873 /nfs/dbraw/zinc/56/08/73/343560873.db2.gz YPNQALBICLXJLZ-SECBINFHSA-N 1 0 185.654 1.641 40 0 ADABRO CC(C)[NH2+]Cc1ccc(Cl)nn1 72194554 343560939 /nfs/dbraw/zinc/56/09/39/343560939.db2.gz OBSHTBIIWRIEDQ-UHFFFAOYSA-N 1 0 185.658 1.628 40 0 ADABRO C[C@H](N[C@H]1CC[NH2+]C1)c1nccs1 72203976 343561040 /nfs/dbraw/zinc/56/10/40/343561040.db2.gz SWDAWLOEXTVJAV-YUMQZZPRSA-N 1 0 197.307 1.156 40 0 ADABRO Cc1ccc(CN[C@H]2CC[NH2+]C2)cc1 72203998 343561218 /nfs/dbraw/zinc/56/12/18/343561218.db2.gz HIVVWXLICCPIHT-LBPRGKRZSA-N 1 0 190.290 1.447 40 0 ADABRO C[C@H](c1ccccn1)[N@@H+]1CC[C@H](O)C1 72203877 343561366 /nfs/dbraw/zinc/56/13/66/343561366.db2.gz NWAXJZRBUAJSCV-ZJUUUORDSA-N 1 0 192.262 1.209 40 0 ADABRO CC[C@H](OC)[C@H]1CCC[NH2+]C1 72207893 343562468 /nfs/dbraw/zinc/56/24/68/343562468.db2.gz AOGWEDUZQLLNRY-IUCAKERBSA-N 1 0 157.257 1.411 40 0 ADABRO C[C@H](CC(=O)N(C)C)[C@H]1CCCC[NH2+]1 72208219 343562473 /nfs/dbraw/zinc/56/24/73/343562473.db2.gz ZZMJAQMPYLSGNY-NXEZZACHSA-N 1 0 198.310 1.243 40 0 ADABRO C[C@H](CC(=O)N(C)C)[C@H]1CCC[NH2+]C1 72208241 343562499 /nfs/dbraw/zinc/56/24/99/343562499.db2.gz IUSBYBBPKJRGFG-ZJUUUORDSA-N 1 0 198.310 1.100 40 0 ADABRO CC(C)[C@@H]([NH3+])[C@H](C)CC(=O)N(C)C 72208177 343562528 /nfs/dbraw/zinc/56/25/28/343562528.db2.gz ZEOLFUNZTPKXPM-PSASIEDQSA-N 1 0 186.299 1.084 40 0 ADABRO CC(C)[C@@H]([NH3+])[C@@H](C)CC(=O)N(C)C 72208175 343562531 /nfs/dbraw/zinc/56/25/31/343562531.db2.gz ZEOLFUNZTPKXPM-WCBMZHEXSA-N 1 0 186.299 1.084 40 0 ADABRO CC(C)[C@H]([NH3+])[C@@H](C)CC(=O)N(C)C 72208174 343562537 /nfs/dbraw/zinc/56/25/37/343562537.db2.gz ZEOLFUNZTPKXPM-WPRPVWTQSA-N 1 0 186.299 1.084 40 0 ADABRO CC[C@H](OC)C1CC[NH2+]CC1 72207911 343562560 /nfs/dbraw/zinc/56/25/60/343562560.db2.gz BXRUUPYEMITXFK-VIFPVBQESA-N 1 0 157.257 1.411 40 0 ADABRO C[C@H](CC(=O)N(C)C)[C@@H]1CCCC[NH2+]1 72208217 343562590 /nfs/dbraw/zinc/56/25/90/343562590.db2.gz ZZMJAQMPYLSGNY-ZJUUUORDSA-N 1 0 198.310 1.243 40 0 ADABRO C[C@H](CC(=O)N(C)C)[C@@H]1CCC[NH2+]C1 72208239 343562646 /nfs/dbraw/zinc/56/26/46/343562646.db2.gz IUSBYBBPKJRGFG-NXEZZACHSA-N 1 0 198.310 1.100 40 0 ADABRO CC[C@@H](OC)[C@@H]1CCC[NH2+]C1 72207892 343562667 /nfs/dbraw/zinc/56/26/67/343562667.db2.gz AOGWEDUZQLLNRY-RKDXNWHRSA-N 1 0 157.257 1.411 40 0 ADABRO CC[C@@H](OC)[C@H]1CCC[NH2+]C1 72207894 343562681 /nfs/dbraw/zinc/56/26/81/343562681.db2.gz AOGWEDUZQLLNRY-DTWKUNHWSA-N 1 0 157.257 1.411 40 0 ADABRO CC(C)[C@H]([NH3+])[C@H](C)CC(=O)N(C)C 72208176 343562684 /nfs/dbraw/zinc/56/26/84/343562684.db2.gz ZEOLFUNZTPKXPM-SCZZXKLOSA-N 1 0 186.299 1.084 40 0 ADABRO CC[C@@H](OC)C1CC[NH2+]CC1 72207912 343562688 /nfs/dbraw/zinc/56/26/88/343562688.db2.gz BXRUUPYEMITXFK-SECBINFHSA-N 1 0 157.257 1.411 40 0 ADABRO CC(C)[C@H]([NH3+])[C@@H](O)C(C)(C)C 72208948 343562863 /nfs/dbraw/zinc/56/28/63/343562863.db2.gz IYVXJSUPZMCVGI-JGVFFNPUSA-N 1 0 159.273 1.377 40 0 ADABRO CC(C)[C@H]([NH3+])C(=O)C(C)(C)C 72208888 343562978 /nfs/dbraw/zinc/56/29/78/343562978.db2.gz KMNIBKKFSBRQEW-ZETCQYMHSA-N 1 0 157.257 1.585 40 0 ADABRO CC(C)[C@@H]([NH3+])[C@@H](O)C(C)(C)C 72208949 343563018 /nfs/dbraw/zinc/56/30/18/343563018.db2.gz IYVXJSUPZMCVGI-HTQZYQBOSA-N 1 0 159.273 1.377 40 0 ADABRO CC(C)[C@@H]([NH3+])C(=O)C(C)(C)C 72208889 343563078 /nfs/dbraw/zinc/56/30/78/343563078.db2.gz KMNIBKKFSBRQEW-SSDOTTSWSA-N 1 0 157.257 1.585 40 0 ADABRO CN1CCC(C)([NH2+]C2CC2)CC1 72210168 343563297 /nfs/dbraw/zinc/56/32/97/343563297.db2.gz BWTUWNUWKGCVBJ-UHFFFAOYSA-N 1 0 168.284 1.223 40 0 ADABRO CCC(C)(C)[NH2+]C1CC1 72210170 343563349 /nfs/dbraw/zinc/56/33/49/343563349.db2.gz KOIZHCAHQHFYKD-UHFFFAOYSA-N 1 0 127.231 1.927 40 0 ADABRO C[C@H](CF)[NH2+]C1CC1 72210135 343563447 /nfs/dbraw/zinc/56/34/47/343563447.db2.gz AHXSKSNBKGAIOF-RXMQYKEDSA-N 1 0 117.167 1.096 40 0 ADABRO CC[C@H](C)n1ccnc1CC[NH3+] 72210052 343563467 /nfs/dbraw/zinc/56/34/67/343563467.db2.gz ZSKAZBYVEQFQDF-QMMMGPOBSA-N 1 0 167.256 1.355 40 0 ADABRO CC(C)c1cc(C[NH3+])n(C)n1 72209714 343563517 /nfs/dbraw/zinc/56/35/17/343563517.db2.gz BXHVSBCLHQBLGG-UHFFFAOYSA-N 1 0 153.229 1.002 40 0 ADABRO Cc1[nH]c(=O)ccc1[C@@H]1CCC[NH2+]1 72218182 343563979 /nfs/dbraw/zinc/56/39/79/343563979.db2.gz SKQQKJNANFRWBP-VIFPVBQESA-N 1 0 178.235 1.520 40 0 ADABRO Cc1nc(N)ccc1[C@@H]1CCC[N@H+]1C 72218545 343563982 /nfs/dbraw/zinc/56/39/82/343563982.db2.gz TWMQLQVGPBQYLS-JTQLQIEISA-N 1 0 191.278 1.739 40 0 ADABRO Cc1cc([C@H]2CCC[N@H+]2C)cnc1N 72218426 343563988 /nfs/dbraw/zinc/56/39/88/343563988.db2.gz ISDNQEFFDPHSAH-SNVBAGLBSA-N 1 0 191.278 1.739 40 0 ADABRO Cc1nc(N)ccc1[C@@H]1CCCC[NH2+]1 72218572 343563994 /nfs/dbraw/zinc/56/39/94/343563994.db2.gz MOOMTRQSIMWUQC-JTQLQIEISA-N 1 0 191.278 1.787 40 0 ADABRO CN(C)c1ccc(C2=[NH+]CCC2)cn1 72212577 343564009 /nfs/dbraw/zinc/56/40/09/343564009.db2.gz RKSOJRLAKPYNIZ-UHFFFAOYSA-N 1 0 189.262 1.731 40 0 ADABRO Cc1cc([C@@H]2CCC[N@H+]2C)cnc1N 72218425 343564015 /nfs/dbraw/zinc/56/40/15/343564015.db2.gz ISDNQEFFDPHSAH-JTQLQIEISA-N 1 0 191.278 1.739 40 0 ADABRO Cc1cc(N)ncc1C1=[NH+]CCC1 72218481 343564037 /nfs/dbraw/zinc/56/40/37/343564037.db2.gz IRXOPBAPTKTPHG-UHFFFAOYSA-N 1 0 175.235 1.555 40 0 ADABRO Cc1cc(C2=[NH+]CCCC2)cnc1N 72218451 343564046 /nfs/dbraw/zinc/56/40/46/343564046.db2.gz HJRSTQDAGIAOPS-UHFFFAOYSA-N 1 0 189.262 1.945 40 0 ADABRO Cc1cc([C@H]2CCC[N@H+]2C)c[nH]c1=O 72217944 343564050 /nfs/dbraw/zinc/56/40/50/343564050.db2.gz CUROVWKOFDUMLP-SNVBAGLBSA-N 1 0 192.262 1.450 40 0 ADABRO Cc1cc(N)ncc1[C@H]1CCC[N@H+]1C 72218486 343564061 /nfs/dbraw/zinc/56/40/61/343564061.db2.gz CCUMIOCGQWSRAK-SNVBAGLBSA-N 1 0 191.278 1.739 40 0 ADABRO Cc1ccncc1[C@@H]1CCC[NH2+]1 72211382 343564069 /nfs/dbraw/zinc/56/40/69/343564069.db2.gz AUJXLXHLVULNCZ-JTQLQIEISA-N 1 0 162.236 1.815 40 0 ADABRO Cc1cc([C@H]2CCCC[NH2+]2)c[nH]c1=O 72217970 343564073 /nfs/dbraw/zinc/56/40/73/343564073.db2.gz IASYREZWMYHKOH-SNVBAGLBSA-N 1 0 192.262 1.498 40 0 ADABRO Cc1cc([C@H]2CCC[NH2+]2)ccn1 72219442 343564095 /nfs/dbraw/zinc/56/40/95/343564095.db2.gz QDNHYALVCLANTB-SNVBAGLBSA-N 1 0 162.236 1.815 40 0 ADABRO Cc1cc(N)ncc1[C@H]1CCC[NH2+]1 72218483 343564109 /nfs/dbraw/zinc/56/41/09/343564109.db2.gz KORXJMVGFDSUKS-SECBINFHSA-N 1 0 177.251 1.397 40 0 ADABRO Cc1cc(=O)[nH]cc1[C@@H]1CCC[N@H+]1C 72218125 343564111 /nfs/dbraw/zinc/56/41/11/343564111.db2.gz ZUWDHBGBYNBFOY-JTQLQIEISA-N 1 0 192.262 1.862 40 0 ADABRO Cc1ccncc1[C@H]1CCC[NH2+]1 72211383 343564122 /nfs/dbraw/zinc/56/41/22/343564122.db2.gz AUJXLXHLVULNCZ-SNVBAGLBSA-N 1 0 162.236 1.815 40 0 ADABRO Cc1cc(N)ncc1C1=[NH+]CCCC1 72218511 343564125 /nfs/dbraw/zinc/56/41/25/343564125.db2.gz MJAAOARGKPCTON-UHFFFAOYSA-N 1 0 189.262 1.945 40 0 ADABRO Cc1cc(C2=[NH+]CCC2)cnc1N 72218421 343564146 /nfs/dbraw/zinc/56/41/46/343564146.db2.gz JYDZJJREAWBJGW-UHFFFAOYSA-N 1 0 175.235 1.555 40 0 ADABRO Cc1cc(N)ncc1[C@H]1CCCC[NH2+]1 72218513 343564157 /nfs/dbraw/zinc/56/41/57/343564157.db2.gz QHSDUGNVIXDLOQ-SNVBAGLBSA-N 1 0 191.278 1.787 40 0 ADABRO Cc1[nH]c(=O)ccc1[C@H]1CCC[N@H+]1C 72218186 343564171 /nfs/dbraw/zinc/56/41/71/343564171.db2.gz MRBQETVVYSLJSB-SNVBAGLBSA-N 1 0 192.262 1.862 40 0 ADABRO CN(C)c1ccc([C@H]2CCC[NH2+]2)cn1 72212579 343564198 /nfs/dbraw/zinc/56/41/98/343564198.db2.gz DJIZANNSKWFFAR-SNVBAGLBSA-N 1 0 191.278 1.572 40 0 ADABRO CN(C)c1ccc([C@@H]2CCC[NH2+]2)cn1 72212578 343564204 /nfs/dbraw/zinc/56/42/04/343564204.db2.gz DJIZANNSKWFFAR-JTQLQIEISA-N 1 0 191.278 1.572 40 0 ADABRO Cc1cc([C@@H]2CCCC[NH2+]2)c[nH]c1=O 72217969 343564222 /nfs/dbraw/zinc/56/42/22/343564222.db2.gz IASYREZWMYHKOH-JTQLQIEISA-N 1 0 192.262 1.498 40 0 ADABRO CN(C)c1ncccc1C1=[NH+]CCC1 72212637 343564232 /nfs/dbraw/zinc/56/42/32/343564232.db2.gz YVSLPOUIZPJMOX-UHFFFAOYSA-N 1 0 189.262 1.731 40 0 ADABRO Cc1cc([C@@H]2CCC[NH2+]2)cnc1N 72218422 343564253 /nfs/dbraw/zinc/56/42/53/343564253.db2.gz FMXZDJQFKCGSQK-VIFPVBQESA-N 1 0 177.251 1.397 40 0 ADABRO Cc1[nH]c(=O)ccc1[C@H]1CCCC[NH2+]1 72218213 343564255 /nfs/dbraw/zinc/56/42/55/343564255.db2.gz QCDVIQFBZZSYCS-SNVBAGLBSA-N 1 0 192.262 1.910 40 0 ADABRO Cc1cc([C@H]2CCC[NH2+]2)c[nH]c1=O 72217942 343564275 /nfs/dbraw/zinc/56/42/75/343564275.db2.gz IZVUGVIFSPSKFL-SECBINFHSA-N 1 0 178.235 1.108 40 0 ADABRO Cc1cc([C@H]2CCCC[NH2+]2)cnc1N 72218453 343564280 /nfs/dbraw/zinc/56/42/80/343564280.db2.gz OMVKRRSYZKLEAV-SNVBAGLBSA-N 1 0 191.278 1.787 40 0 ADABRO Cc1cc(N)ncc1[C@@H]1CCCC[NH2+]1 72218512 343564292 /nfs/dbraw/zinc/56/42/92/343564292.db2.gz QHSDUGNVIXDLOQ-JTQLQIEISA-N 1 0 191.278 1.787 40 0 ADABRO Cc1cc([C@@H]2CCC[NH2+]2)c[nH]c1=O 72217941 343564296 /nfs/dbraw/zinc/56/42/96/343564296.db2.gz IZVUGVIFSPSKFL-VIFPVBQESA-N 1 0 178.235 1.108 40 0 ADABRO Cc1nc(N)ccc1C1=[NH+]CCC1 72218541 343564299 /nfs/dbraw/zinc/56/42/99/343564299.db2.gz ODMGXMLMIUDHFC-UHFFFAOYSA-N 1 0 175.235 1.555 40 0 ADABRO Cc1nc(N)ccc1C1=[NH+]CCCC1 72218571 343564302 /nfs/dbraw/zinc/56/43/02/343564302.db2.gz DVNWUPKCBRWZSD-UHFFFAOYSA-N 1 0 189.262 1.945 40 0 ADABRO Cc1[nH]c(=O)ccc1[C@@H]1CCCC[NH2+]1 72218212 343564313 /nfs/dbraw/zinc/56/43/13/343564313.db2.gz QCDVIQFBZZSYCS-JTQLQIEISA-N 1 0 192.262 1.910 40 0 ADABRO Cc1cc([C@@H]2CCCC[NH2+]2)cnc1N 72218452 343564360 /nfs/dbraw/zinc/56/43/60/343564360.db2.gz OMVKRRSYZKLEAV-JTQLQIEISA-N 1 0 191.278 1.787 40 0 ADABRO Cc1[nH]c(=O)ccc1[C@@H]1CCC[N@H+]1C 72218185 343564364 /nfs/dbraw/zinc/56/43/64/343564364.db2.gz MRBQETVVYSLJSB-JTQLQIEISA-N 1 0 192.262 1.862 40 0 ADABRO Cc1cc(N)ncc1[C@@H]1CCC[NH2+]1 72218482 343564370 /nfs/dbraw/zinc/56/43/70/343564370.db2.gz KORXJMVGFDSUKS-VIFPVBQESA-N 1 0 177.251 1.397 40 0 ADABRO Cc1cc(=O)[nH]cc1[C@H]1CCC[NH2+]1 72218123 343564374 /nfs/dbraw/zinc/56/43/74/343564374.db2.gz HYFFGDHHIQTSFN-SECBINFHSA-N 1 0 178.235 1.520 40 0 ADABRO Cc1nc(N)ccc1[C@H]1CCCC[NH2+]1 72218573 343564396 /nfs/dbraw/zinc/56/43/96/343564396.db2.gz MOOMTRQSIMWUQC-SNVBAGLBSA-N 1 0 191.278 1.787 40 0 ADABRO Cc1cc(N)ncc1[C@@H]1CCC[N@H+]1C 72218485 343564423 /nfs/dbraw/zinc/56/44/23/343564423.db2.gz CCUMIOCGQWSRAK-JTQLQIEISA-N 1 0 191.278 1.739 40 0 ADABRO Cc1cnccc1[C@@H]1CCC[NH2+]1 72219497 343564451 /nfs/dbraw/zinc/56/44/51/343564451.db2.gz VHFUVLFQGBVLDK-JTQLQIEISA-N 1 0 162.236 1.815 40 0 ADABRO Cc1cc([C@@H]2CCC[NH2+]2)ccn1 72219441 343564478 /nfs/dbraw/zinc/56/44/78/343564478.db2.gz QDNHYALVCLANTB-JTQLQIEISA-N 1 0 162.236 1.815 40 0 ADABRO Cc1cc([C@@H]2CCC[N@H+]2C)c[nH]c1=O 72217943 343564480 /nfs/dbraw/zinc/56/44/80/343564480.db2.gz CUROVWKOFDUMLP-JTQLQIEISA-N 1 0 192.262 1.450 40 0 ADABRO Cc1cc(=O)[nH]cc1[C@@H]1CCC[NH2+]1 72218122 343564486 /nfs/dbraw/zinc/56/44/86/343564486.db2.gz HYFFGDHHIQTSFN-VIFPVBQESA-N 1 0 178.235 1.520 40 0 ADABRO C[C@H]1CC[C@H]([NH3+])CS1 72220276 343564645 /nfs/dbraw/zinc/56/46/45/343564645.db2.gz JANDVWWUVFSYPP-WDSKDSINSA-N 1 0 131.244 1.229 40 0 ADABRO Cc1cc(C)c2nc(C[NH3+])[nH]c2n1 72220880 343564648 /nfs/dbraw/zinc/56/46/48/343564648.db2.gz GTVNQJYLQFICAM-UHFFFAOYSA-N 1 0 176.223 1.033 40 0 ADABRO Cc1nn(C)c(C)c1[C@@H](C)OCC[NH3+] 72219913 343564716 /nfs/dbraw/zinc/56/47/16/343564716.db2.gz JWFHQYKIBRFLFJ-SECBINFHSA-N 1 0 197.282 1.073 40 0 ADABRO Cc1nn(C)c(C)c1[C@H](C)OCC[NH3+] 72219914 343564825 /nfs/dbraw/zinc/56/48/25/343564825.db2.gz JWFHQYKIBRFLFJ-VIFPVBQESA-N 1 0 197.282 1.073 40 0 ADABRO CCn1ncc([C@H](C)OCC[NH3+])c1C 72219910 343564858 /nfs/dbraw/zinc/56/48/58/343564858.db2.gz QAPSKXMWQMBIIY-VIFPVBQESA-N 1 0 197.282 1.248 40 0 ADABRO CC(C)n1cc([C@H](C)OCC[NH3+])cn1 72219926 343564891 /nfs/dbraw/zinc/56/48/91/343564891.db2.gz QDHJJCMQEMZKJZ-VIFPVBQESA-N 1 0 197.282 1.500 40 0 ADABRO Cc1cc([C@@H](C)[NH3+])cnc1N(C)C 72222070 343565041 /nfs/dbraw/zinc/56/50/41/343565041.db2.gz NYHZXIPZTFGJDB-MRVPVSSYSA-N 1 0 179.267 1.476 40 0 ADABRO CC[C@H]([NH3+])c1cnc(N)c(C)c1 72222048 343565185 /nfs/dbraw/zinc/56/51/85/343565185.db2.gz PBNLGIBVXOBIFF-QMMMGPOBSA-N 1 0 165.240 1.382 40 0 ADABRO CC[C@@H]([NH3+])c1cnc(N(C)C)c(C)c1 72222073 343565193 /nfs/dbraw/zinc/56/51/93/343565193.db2.gz SJYCGFKKWJJFOQ-SNVBAGLBSA-N 1 0 193.294 1.866 40 0 ADABRO Cc1cc(C[NH3+])cnc1N1CCCC1 72222430 343565297 /nfs/dbraw/zinc/56/52/97/343565297.db2.gz MXMNFJGVFNTUTI-UHFFFAOYSA-N 1 0 191.278 1.449 40 0 ADABRO Cc1cc([C@H](C)[NH3+])cnc1N(C)C 72222071 343565302 /nfs/dbraw/zinc/56/53/02/343565302.db2.gz NYHZXIPZTFGJDB-QMMMGPOBSA-N 1 0 179.267 1.476 40 0 ADABRO CC[C@@H]([NH3+])c1cnc(NC)c(C)c1 72222026 343565343 /nfs/dbraw/zinc/56/53/43/343565343.db2.gz GWIRRNUYOXZYPB-SECBINFHSA-N 1 0 179.267 1.842 40 0 ADABRO CC[C@H]([NH3+])c1cnc(N(C)C)c(C)c1 72222072 343565345 /nfs/dbraw/zinc/56/53/45/343565345.db2.gz SJYCGFKKWJJFOQ-JTQLQIEISA-N 1 0 193.294 1.866 40 0 ADABRO CC[C@H]([NH3+])c1c[nH]c(=O)cc1C 72223765 343565528 /nfs/dbraw/zinc/56/55/28/343565528.db2.gz UAFVCUHXENGIGD-QMMMGPOBSA-N 1 0 166.224 1.505 40 0 ADABRO Cc1cc([C@@H](C)[NH3+])c[nH]c1=S 72222745 343565551 /nfs/dbraw/zinc/56/55/51/343565551.db2.gz QFGNVPNEWZAFDG-ZCFIWIBFSA-N 1 0 168.265 1.698 40 0 ADABRO Cc1cc(=S)[nH]cc1[C@@H](C)[NH3+] 72223789 343565605 /nfs/dbraw/zinc/56/56/05/343565605.db2.gz NUBQAORTJWHWFO-ZCFIWIBFSA-N 1 0 168.265 1.698 40 0 ADABRO CC[C@@H]([NH3+])c1cnc(NC)cc1C 72223065 343565614 /nfs/dbraw/zinc/56/56/14/343565614.db2.gz UWZSATYMLJHTMW-SECBINFHSA-N 1 0 179.267 1.842 40 0 ADABRO Cc1cc(=O)[nH]cc1[C@@H](C)[NH3+] 72223763 343565637 /nfs/dbraw/zinc/56/56/37/343565637.db2.gz RQZDKIKLCIWXRF-ZCFIWIBFSA-N 1 0 152.197 1.115 40 0 ADABRO CC[C@H]([NH3+])c1cnc(N(C)C)cc1C 72223112 343565657 /nfs/dbraw/zinc/56/56/57/343565657.db2.gz VCQVGUPDNVDBFR-JTQLQIEISA-N 1 0 193.294 1.866 40 0 ADABRO Cc1cc(=O)[nH]cc1[C@H](C)[NH3+] 72223764 343565687 /nfs/dbraw/zinc/56/56/87/343565687.db2.gz RQZDKIKLCIWXRF-LURJTMIESA-N 1 0 152.197 1.115 40 0 ADABRO Cc1cc(N2CCCC2)ncc1C[NH3+] 72223469 343565747 /nfs/dbraw/zinc/56/57/47/343565747.db2.gz JRXXHHASDGNAMN-UHFFFAOYSA-N 1 0 191.278 1.449 40 0 ADABRO CC[C@H]([NH3+])c1cnc(N)cc1C 72223087 343565750 /nfs/dbraw/zinc/56/57/50/343565750.db2.gz DEFLGYUYTVOQPY-QMMMGPOBSA-N 1 0 165.240 1.382 40 0 ADABRO CC[C@@H]([NH3+])c1c[nH]c(=O)cc1C 72223766 343565757 /nfs/dbraw/zinc/56/57/57/343565757.db2.gz UAFVCUHXENGIGD-MRVPVSSYSA-N 1 0 166.224 1.505 40 0 ADABRO Cc1cc(NC(C)C)ncc1C[NH3+] 72222999 343565762 /nfs/dbraw/zinc/56/57/62/343565762.db2.gz BXZATZDARHWPDT-UHFFFAOYSA-N 1 0 179.267 1.669 40 0 ADABRO Cc1cc(=S)[nH]cc1C[NH3+] 72223779 343565772 /nfs/dbraw/zinc/56/57/72/343565772.db2.gz OBORKQJAOOLCIS-UHFFFAOYSA-N 1 0 154.238 1.137 40 0 ADABRO Cc1cc(NC(C)C)[nH+]cc1CCO 72223018 343565786 /nfs/dbraw/zinc/56/57/86/343565786.db2.gz PRIUWNZJLNUEPU-UHFFFAOYSA-N 1 0 194.278 1.745 40 0 ADABRO CC[C@@H]([NH3+])c1cnc(N)cc1C 72223088 343565794 /nfs/dbraw/zinc/56/57/94/343565794.db2.gz DEFLGYUYTVOQPY-MRVPVSSYSA-N 1 0 165.240 1.382 40 0 ADABRO CC[C@H]([NH3+])c1cnc(NC)cc1C 72223064 343565795 /nfs/dbraw/zinc/56/57/95/343565795.db2.gz UWZSATYMLJHTMW-VIFPVBQESA-N 1 0 179.267 1.842 40 0 ADABRO Cc1cc([C@@H](C)[NH3+])cnc1NC1CC1 72222772 343565814 /nfs/dbraw/zinc/56/58/14/343565814.db2.gz DWRRBHSQASNGHP-MRVPVSSYSA-N 1 0 191.278 1.984 40 0 ADABRO Cc1cc(C[NH3+])c[nH]c1=S 72222735 343565821 /nfs/dbraw/zinc/56/58/21/343565821.db2.gz LBEDBPALTHIYCO-UHFFFAOYSA-N 1 0 154.238 1.137 40 0 ADABRO Cc1cc([C@H](C)[NH3+])cnc1NC1CC1 72222773 343565832 /nfs/dbraw/zinc/56/58/32/343565832.db2.gz DWRRBHSQASNGHP-QMMMGPOBSA-N 1 0 191.278 1.984 40 0 ADABRO Cc1cc([C@@H](C)[NH3+])c[nH]c1=O 72222719 343565836 /nfs/dbraw/zinc/56/58/36/343565836.db2.gz UUBQTANFUVDXIP-ZCFIWIBFSA-N 1 0 152.197 1.115 40 0 ADABRO Cc1cc([C@H](C)[NH3+])c[nH]c1=S 72222746 343565848 /nfs/dbraw/zinc/56/58/48/343565848.db2.gz QFGNVPNEWZAFDG-LURJTMIESA-N 1 0 168.265 1.698 40 0 ADABRO CC[C@@H]([NH3+])c1ccc(=O)[nH]c1C 72224808 343565868 /nfs/dbraw/zinc/56/58/68/343565868.db2.gz BUVSZWKPGNDNAJ-MRVPVSSYSA-N 1 0 166.224 1.505 40 0 ADABRO Cc1nc(N(C)C)ccc1[C@@H](C)[NH3+] 72224152 343565922 /nfs/dbraw/zinc/56/59/22/343565922.db2.gz HCGHQTGGKULMHB-SSDOTTSWSA-N 1 0 179.267 1.476 40 0 ADABRO CC[C@H]([NH3+])c1ccc(=O)[nH]c1C 72224807 343565937 /nfs/dbraw/zinc/56/59/37/343565937.db2.gz BUVSZWKPGNDNAJ-QMMMGPOBSA-N 1 0 166.224 1.505 40 0 ADABRO Cc1nc(NC2CC2)ccc1[C@H](C)[NH3+] 72224859 343565949 /nfs/dbraw/zinc/56/59/49/343565949.db2.gz AOYJSMGQGZTHTQ-ZETCQYMHSA-N 1 0 191.278 1.984 40 0 ADABRO Cc1nc(N(C)C)ccc1[C@H](C)[NH3+] 72224153 343565952 /nfs/dbraw/zinc/56/59/52/343565952.db2.gz HCGHQTGGKULMHB-ZETCQYMHSA-N 1 0 179.267 1.476 40 0 ADABRO Cc1cc(NC2CC2)ncc1[C@@H](C)[NH3+] 72223816 343565954 /nfs/dbraw/zinc/56/59/54/343565954.db2.gz HJRNOXOYJVTVAU-MRVPVSSYSA-N 1 0 191.278 1.984 40 0 ADABRO Cc1cc(NC2CC2)ncc1C[NH3+] 72223806 343565957 /nfs/dbraw/zinc/56/59/57/343565957.db2.gz CNFYVRSCRNLZSL-UHFFFAOYSA-N 1 0 177.251 1.423 40 0 ADABRO Cc1nc(NC2CC2)ccc1[C@@H](C)[NH3+] 72224858 343565960 /nfs/dbraw/zinc/56/59/60/343565960.db2.gz AOYJSMGQGZTHTQ-SSDOTTSWSA-N 1 0 191.278 1.984 40 0 ADABRO Cc1nc(NC(C)C)ccc1C[NH3+] 72224041 343566010 /nfs/dbraw/zinc/56/60/10/343566010.db2.gz HMJZARRPGNJTJD-UHFFFAOYSA-N 1 0 179.267 1.669 40 0 ADABRO Cc1[nH+]c(NC(C)C)ccc1CCO 72224060 343566035 /nfs/dbraw/zinc/56/60/35/343566035.db2.gz SJJXDFCFYBLADW-UHFFFAOYSA-N 1 0 194.278 1.745 40 0 ADABRO Cc1[nH+]c(NC2CC2)ccc1CCO 72224867 343566044 /nfs/dbraw/zinc/56/60/44/343566044.db2.gz SQCPSZKEJLLWAB-UHFFFAOYSA-N 1 0 192.262 1.499 40 0 ADABRO CC[C@H]([NH3+])c1ccc(OC)nc1 72225050 343566076 /nfs/dbraw/zinc/56/60/76/343566076.db2.gz QHQMNKOGFJRYTE-QMMMGPOBSA-N 1 0 166.224 1.500 40 0 ADABRO CC[C@@H]([NH3+])c1ccc(N)nc1C 72224131 343566090 /nfs/dbraw/zinc/56/60/90/343566090.db2.gz WYNJYBXUPMWSLM-MRVPVSSYSA-N 1 0 165.240 1.382 40 0 ADABRO CC[C@@H]([NH3+])c1ccc(OC)nc1C 72224028 343566129 /nfs/dbraw/zinc/56/61/29/343566129.db2.gz KTBKQLQGWGJFQK-SECBINFHSA-N 1 0 180.251 1.808 40 0 ADABRO CC[C@H]([NH3+])c1ccc(N)nc1C 72224130 343566133 /nfs/dbraw/zinc/56/61/33/343566133.db2.gz WYNJYBXUPMWSLM-QMMMGPOBSA-N 1 0 165.240 1.382 40 0 ADABRO CC[C@H]([NH3+])c1ccc(N(C)C)nc1C 72224154 343566160 /nfs/dbraw/zinc/56/61/60/343566160.db2.gz RNLJHSAMHMNBQP-JTQLQIEISA-N 1 0 193.294 1.866 40 0 ADABRO Cc1nc(NC2CC2)ccc1C[NH3+] 72224848 343566167 /nfs/dbraw/zinc/56/61/67/343566167.db2.gz MFJHZFDDDOUQKI-UHFFFAOYSA-N 1 0 177.251 1.423 40 0 ADABRO Cc1[nH]c(=S)ccc1C[NH3+] 72224821 343566172 /nfs/dbraw/zinc/56/61/72/343566172.db2.gz UYLMUDSEPKRVTH-UHFFFAOYSA-N 1 0 154.238 1.137 40 0 ADABRO Cc1cc(NC2CC2)[nH+]cc1CCO 72223825 343566184 /nfs/dbraw/zinc/56/61/84/343566184.db2.gz IDFRRXBBDVXTOF-UHFFFAOYSA-N 1 0 192.262 1.499 40 0 ADABRO Cc1cc(NC2CC2)ncc1[C@H](C)[NH3+] 72223817 343566194 /nfs/dbraw/zinc/56/61/94/343566194.db2.gz HJRNOXOYJVTVAU-QMMMGPOBSA-N 1 0 191.278 1.984 40 0 ADABRO Cc1[nH]c(=O)ccc1[C@H](C)[NH3+] 72224806 343566200 /nfs/dbraw/zinc/56/62/00/343566200.db2.gz CEFJGGAIQIDATP-YFKPBYRVSA-N 1 0 152.197 1.115 40 0 ADABRO CC[C@@H]([NH3+])c1ccc(N(C)CC)nc1 72225246 343566632 /nfs/dbraw/zinc/56/66/32/343566632.db2.gz GXKSWTHDVOSMJP-SNVBAGLBSA-N 1 0 193.294 1.948 40 0 ADABRO C[C@H]([NH3+])c1ccc(N2CCCC2)nc1 72225434 343566400 /nfs/dbraw/zinc/56/64/00/343566400.db2.gz UONURUKGUNFHGT-VIFPVBQESA-N 1 0 191.278 1.702 40 0 ADABRO Cc1cc(CC[NH3+])n(C(C)C)n1 72226111 343566385 /nfs/dbraw/zinc/56/63/85/343566385.db2.gz WXXMAPGCXSSBSK-UHFFFAOYSA-N 1 0 167.256 1.274 40 0 ADABRO CC[C@H]([NH3+])c1ccc(=O)[nH]c1 72225660 343566430 /nfs/dbraw/zinc/56/64/30/343566430.db2.gz TUBMSFPCDWRGDG-ZETCQYMHSA-N 1 0 152.197 1.197 40 0 ADABRO CC[C@H]([NH3+])c1ccc(N(C)C)nc1 72225149 343566474 /nfs/dbraw/zinc/56/64/74/343566474.db2.gz OPFRFFXYRYILDK-VIFPVBQESA-N 1 0 179.267 1.557 40 0 ADABRO Cc1nc(Cl)ccc1C[NH3+] 72225902 343566483 /nfs/dbraw/zinc/56/64/83/343566483.db2.gz SACZTBWBMQLFMN-UHFFFAOYSA-N 1 0 156.616 1.502 40 0 ADABRO CC[C@@H]([NH3+])c1ccc(NC)nc1 72225113 343566490 /nfs/dbraw/zinc/56/64/90/343566490.db2.gz DDGMAIJFDCKRFM-MRVPVSSYSA-N 1 0 165.240 1.533 40 0 ADABRO C[C@H]([NH3+])c1ccc(N(C)C)nc1 72225147 343566523 /nfs/dbraw/zinc/56/65/23/343566523.db2.gz HOTFPNPLXOUERE-ZETCQYMHSA-N 1 0 165.240 1.167 40 0 ADABRO CC[C@@H]([NH3+])c1ccc(=S)[nH]c1 72225682 343566526 /nfs/dbraw/zinc/56/65/26/343566526.db2.gz DFDNGTLNMOKZMW-SSDOTTSWSA-N 1 0 168.265 1.780 40 0 ADABRO CC[C@@H]([NH3+])c1ccc(OC)nc1 72225051 343566539 /nfs/dbraw/zinc/56/65/39/343566539.db2.gz QHQMNKOGFJRYTE-MRVPVSSYSA-N 1 0 166.224 1.500 40 0 ADABRO CC[C@H]([NH3+])c1ccc(N)nc1 72225130 343566541 /nfs/dbraw/zinc/56/65/41/343566541.db2.gz IHEXXUFVSMKKPQ-ZETCQYMHSA-N 1 0 151.213 1.074 40 0 ADABRO CC(C)Nc1ccc([C@@H](C)[NH3+])cn1 72225069 343566579 /nfs/dbraw/zinc/56/65/79/343566579.db2.gz WASAGHPDHXPVKH-MRVPVSSYSA-N 1 0 179.267 1.922 40 0 ADABRO C[C@H]([NH3+])c1ccc(=S)[nH]c1 72225679 343566588 /nfs/dbraw/zinc/56/65/88/343566588.db2.gz UOTTZSINZTVUKM-YFKPBYRVSA-N 1 0 154.238 1.390 40 0 ADABRO C[C@H]([NH3+])c1ccc(NC2CC2)nc1 72225702 343566594 /nfs/dbraw/zinc/56/65/94/343566594.db2.gz DDVCMPXSBYAQBW-ZETCQYMHSA-N 1 0 177.251 1.676 40 0 ADABRO CC[C@@H]([NH3+])c1ccc(=O)[nH]c1 72225661 343566634 /nfs/dbraw/zinc/56/66/34/343566634.db2.gz TUBMSFPCDWRGDG-SSDOTTSWSA-N 1 0 152.197 1.197 40 0 ADABRO CCc1sc(C[NH3+])nc1C 72228340 343566725 /nfs/dbraw/zinc/56/67/25/343566725.db2.gz OGVVODVRROWPSY-UHFFFAOYSA-N 1 0 156.254 1.473 40 0 ADABRO Cc1[nH]c(=O)c(C[NH3+])c2c1CCCC2 72226587 343566730 /nfs/dbraw/zinc/56/67/30/343566730.db2.gz IMQJERUFPGBLTJ-UHFFFAOYSA-N 1 0 192.262 1.021 40 0 ADABRO CC(C)[C@H]([NH3+])C(=S)N1CCCC1 72228936 343566762 /nfs/dbraw/zinc/56/67/62/343566762.db2.gz VODWMJRXDMMJJG-QMMMGPOBSA-N 1 0 186.324 1.393 40 0 ADABRO C[C@H]([NH3+])c1cc2c([nH]c1=O)CCCC2 72226564 343566920 /nfs/dbraw/zinc/56/69/20/343566920.db2.gz HBRVQMOVCIUOKU-ZETCQYMHSA-N 1 0 192.262 1.273 40 0 ADABRO Cc1cc([C@@H](C)[NH3+])c(=O)[nH]c1C 72226572 343566886 /nfs/dbraw/zinc/56/68/86/343566886.db2.gz PLIPGHPUSYGLRW-ZCFIWIBFSA-N 1 0 166.224 1.011 40 0 ADABRO C[C@H]([NH3+])c1c2c(c[nH]c1=O)CCCC2 72226577 343566899 /nfs/dbraw/zinc/56/68/99/343566899.db2.gz SYTPLXBFRHFMTM-ZETCQYMHSA-N 1 0 192.262 1.273 40 0 ADABRO Cc1cc(C)c([C@@H](C)[NH3+])c(=O)[nH]1 72226566 343567006 /nfs/dbraw/zinc/56/70/06/343567006.db2.gz CTTKJASBPAJUBP-SSDOTTSWSA-N 1 0 166.224 1.011 40 0 ADABRO C[NH2+]CCC1CCC1 72226670 343567084 /nfs/dbraw/zinc/56/70/84/343567084.db2.gz HCTZDKQWRNKPMT-UHFFFAOYSA-N 1 0 113.204 1.396 40 0 ADABRO Cc1cc(C)c([C@H](C)[NH3+])c(=O)[nH]1 72226567 343567126 /nfs/dbraw/zinc/56/71/26/343567126.db2.gz CTTKJASBPAJUBP-ZETCQYMHSA-N 1 0 166.224 1.011 40 0 ADABRO Cc1cc([C@H](C)[NH3+])c(=O)[nH]c1C 72226573 343567151 /nfs/dbraw/zinc/56/71/51/343567151.db2.gz PLIPGHPUSYGLRW-LURJTMIESA-N 1 0 166.224 1.011 40 0 ADABRO C[C@H]([NH3+])c1ccc(C2CC2)[nH]c1=O 72226583 343567165 /nfs/dbraw/zinc/56/71/65/343567165.db2.gz SPIVHLWBHPRQTD-LURJTMIESA-N 1 0 178.235 1.272 40 0 ADABRO C[NH2+]CC1CC(C)C1 72226612 343567172 /nfs/dbraw/zinc/56/71/72/343567172.db2.gz PGWIFHZUDDOUMS-UHFFFAOYSA-N 1 0 113.204 1.252 40 0 ADABRO C[C@H]1[NH2+]CCc2[nH]ccc21 72231542 343567518 /nfs/dbraw/zinc/56/75/18/343567518.db2.gz GKQMTWAGFAGFEI-ZCFIWIBFSA-N 1 0 136.198 1.221 40 0 ADABRO C[N+]1=Cc2[nH]c3ccccc3c2CC1 72323950 343569044 /nfs/dbraw/zinc/56/90/44/343569044.db2.gz RPCCJRNDIITWML-UHFFFAOYSA-O 1 0 185.250 1.785 40 0 ADABRO CCn1cc(C[C@H](C)[NH3+])c(C)n1 72339745 343569295 /nfs/dbraw/zinc/56/92/95/343569295.db2.gz SQJVHGRZKMWHPG-ZETCQYMHSA-N 1 0 167.256 1.101 40 0 ADABRO Cc1cc(=O)cc([C@@H]2CCC[N@H+]2C)[nH]1 72356850 343569423 /nfs/dbraw/zinc/56/94/23/343569423.db2.gz YXPVAVONXZCOKN-NSHDSACASA-N 1 0 192.262 1.450 40 0 ADABRO Cc1cccnc1C[C@H]1CCC[NH2+]C1 72344527 343569520 /nfs/dbraw/zinc/56/95/20/343569520.db2.gz QZQZAXAGOHFZHQ-LLVKDONJSA-N 1 0 190.290 1.932 40 0 ADABRO C[N@@H+]1CCC[C@H](Cc2cccnc2)C1 72381286 343569525 /nfs/dbraw/zinc/56/95/25/343569525.db2.gz ZFXALWCUDKGHGZ-GFCCVEGCSA-N 1 0 190.290 1.966 40 0 ADABRO Cc1nc([C@@H]2CCC[N@@H+](C)C2)no1 72348438 343569571 /nfs/dbraw/zinc/56/95/71/343569571.db2.gz VDSBBEHFRMOHQD-MRVPVSSYSA-N 1 0 181.239 1.187 40 0 ADABRO Cc1nc([C@H]2CCC[N@@H+](C)C2)no1 72348439 343569656 /nfs/dbraw/zinc/56/96/56/343569656.db2.gz VDSBBEHFRMOHQD-QMMMGPOBSA-N 1 0 181.239 1.187 40 0 ADABRO Cc1noc(C2(C)CC[NH+](C)CC2)n1 72381267 343569734 /nfs/dbraw/zinc/56/97/34/343569734.db2.gz UXKDEXRKTRYXQZ-UHFFFAOYSA-N 1 0 195.266 1.361 40 0 ADABRO Cn1ccnc1C[C@@H]1CCC[N@@H+]1C 72382321 343569745 /nfs/dbraw/zinc/56/97/45/343569745.db2.gz PRXIKRRMEANYHX-VIFPVBQESA-N 1 0 179.267 1.057 40 0 ADABRO Cc1c[nH]nc1[C@@H]1CCC[N@@H+](C)C1 72381222 343569784 /nfs/dbraw/zinc/56/97/84/343569784.db2.gz ZCBCLZJALQFLTK-SECBINFHSA-N 1 0 179.267 1.527 40 0 ADABRO CC(C)[N@@H+]1CC[C@H](c2cc[nH]n2)C1 72381390 343569791 /nfs/dbraw/zinc/56/97/91/343569791.db2.gz VFQYROQVWXNXQJ-VIFPVBQESA-N 1 0 179.267 1.607 40 0 ADABRO Cc1nc(C2CC[NH+](C)CC2)no1 72348437 343569807 /nfs/dbraw/zinc/56/98/07/343569807.db2.gz JJOXIDCNUSKVJA-UHFFFAOYSA-N 1 0 181.239 1.187 40 0 ADABRO Cc1cc(=O)cc([C@H]2CCC[N@H+]2C)[nH]1 72356851 343569818 /nfs/dbraw/zinc/56/98/18/343569818.db2.gz YXPVAVONXZCOKN-LLVKDONJSA-N 1 0 192.262 1.450 40 0 ADABRO Cc1[nH]nc2c1[C@H]([NH3+])CCC2 72415853 343569854 /nfs/dbraw/zinc/56/98/54/343569854.db2.gz GASSVGBHTSGSKT-ZCFIWIBFSA-N 1 0 151.213 1.054 40 0 ADABRO Cc1cc(C2CC[NH2+]CC2)ccn1 72355723 343569872 /nfs/dbraw/zinc/56/98/72/343569872.db2.gz KGPWZMMBYWVOHE-UHFFFAOYSA-N 1 0 176.263 1.857 40 0 ADABRO Cn1ccnc1C[C@H]1CCC[N@@H+]1C 72382322 343569954 /nfs/dbraw/zinc/56/99/54/343569954.db2.gz PRXIKRRMEANYHX-SECBINFHSA-N 1 0 179.267 1.057 40 0 ADABRO Cc1[nH]nc2c1[C@@H]([NH3+])CCC2 72415852 343569966 /nfs/dbraw/zinc/56/99/66/343569966.db2.gz GASSVGBHTSGSKT-LURJTMIESA-N 1 0 151.213 1.054 40 0 ADABRO CN(C)c1cc([C@@H]2CCC[NH2+]2)ccn1 72344142 343569969 /nfs/dbraw/zinc/56/99/69/343569969.db2.gz CEVVUGPHAWXXEL-JTQLQIEISA-N 1 0 191.278 1.572 40 0 ADABRO CN(C)c1cc([C@H]2CCC[NH2+]2)ccn1 72344143 343569976 /nfs/dbraw/zinc/56/99/76/343569976.db2.gz CEVVUGPHAWXXEL-SNVBAGLBSA-N 1 0 191.278 1.572 40 0 ADABRO CCCNC1=[NH+]CCCC1 72417341 343570446 /nfs/dbraw/zinc/57/04/46/343570446.db2.gz GRVQTJYWVIMEIS-UHFFFAOYSA-N 1 0 140.230 1.568 40 0 ADABRO CN1C[C@@H]([NH3+])[C@@H](c2ccccc2F)C1 74246422 343571765 /nfs/dbraw/zinc/57/17/65/343571765.db2.gz JPMWRIXZFMEUJC-MWLCHTKSSA-N 1 0 194.253 1.182 40 0 ADABRO C[C@H]([NH3+])Cc1cnc2ccccn12 74308571 343572064 /nfs/dbraw/zinc/57/20/64/343572064.db2.gz JNELVNXLQSUDEE-QMMMGPOBSA-N 1 0 175.235 1.224 40 0 ADABRO [NH3+][C@H]1CCC[C@H](n2ccnc2)C1 74338860 343572228 /nfs/dbraw/zinc/57/22/28/343572228.db2.gz IGDYCSPTDHTIFC-IUCAKERBSA-N 1 0 165.240 1.326 40 0 ADABRO [NH3+][C@H]1CCC[C@@H](n2ccnc2)C1 74338857 343572240 /nfs/dbraw/zinc/57/22/40/343572240.db2.gz IGDYCSPTDHTIFC-DTWKUNHWSA-N 1 0 165.240 1.326 40 0 ADABRO [NH3+][C@@H]1CCC[C@H](n2ccnc2)C1 74338868 343572362 /nfs/dbraw/zinc/57/23/62/343572362.db2.gz IGDYCSPTDHTIFC-BDAKNGLRSA-N 1 0 165.240 1.326 40 0 ADABRO C[C@H](C[NH3+])OCc1ccc(F)cc1 74494693 343572525 /nfs/dbraw/zinc/57/25/25/343572525.db2.gz MHCZBOOCHZOWON-MRVPVSSYSA-N 1 0 183.226 1.690 40 0 ADABRO Cc1ccc(CO[C@H](C)C[NH3+])cc1 74494674 343572613 /nfs/dbraw/zinc/57/26/13/343572613.db2.gz JQCXZJRYSNRBRN-SNVBAGLBSA-N 1 0 179.263 1.859 40 0 ADABRO CC(C)[C@H]([NH3+])[C@H]1CCCOC1 74342272 343572619 /nfs/dbraw/zinc/57/26/19/343572619.db2.gz GDGFEKKOICRYFF-IUCAKERBSA-N 1 0 157.257 1.396 40 0 ADABRO CCc1ccc(CC[NH3+])n1C 74343234 343572698 /nfs/dbraw/zinc/57/26/98/343572698.db2.gz VWTXTXPARHAHLZ-UHFFFAOYSA-N 1 0 152.241 1.089 40 0 ADABRO CC(C)[C@@H]([NH3+])[C@H]1CCCOC1 74342274 343572739 /nfs/dbraw/zinc/57/27/39/343572739.db2.gz GDGFEKKOICRYFF-DTWKUNHWSA-N 1 0 157.257 1.396 40 0 ADABRO CC[C@H](C)NC(=O)C1CC[NH+](C)CC1 74707287 343573282 /nfs/dbraw/zinc/57/32/82/343573282.db2.gz RNAKYCJOVFWRCE-VIFPVBQESA-N 1 0 198.310 1.243 40 0 ADABRO C[NH+]1CCC(C(=O)NC(C)(C)C)CC1 74713288 343573301 /nfs/dbraw/zinc/57/33/01/343573301.db2.gz KHRRKNOHSVFVLE-UHFFFAOYSA-N 1 0 198.310 1.243 40 0 ADABRO CCCCNC(=O)C1CC[NH+](C)CC1 74707282 343573395 /nfs/dbraw/zinc/57/33/95/343573395.db2.gz UALYRGKCXLETPW-UHFFFAOYSA-N 1 0 198.310 1.245 40 0 ADABRO COc1cccnc1C1CC[NH2+]CC1 75086695 343575218 /nfs/dbraw/zinc/57/52/18/343575218.db2.gz LARYKVZTPUITMV-UHFFFAOYSA-N 1 0 192.262 1.557 40 0 ADABRO Cc1nc2ccc(C[NH3+])cc2o1 75410467 343576652 /nfs/dbraw/zinc/57/66/52/343576652.db2.gz OOLAUIGELJBQSC-UHFFFAOYSA-N 1 0 162.192 1.595 40 0 ADABRO Cc1[nH+]c(N)c2ccccn12 75537928 343577124 /nfs/dbraw/zinc/57/71/24/343577124.db2.gz DFMDEPQXSIWGTQ-UHFFFAOYSA-N 1 0 147.181 1.225 40 0 ADABRO Cc1[nH+]c(N)n2ccccc12 75843679 343578298 /nfs/dbraw/zinc/57/82/98/343578298.db2.gz KKNDAPIYQWQNLR-UHFFFAOYSA-N 1 0 147.181 1.225 40 0 ADABRO CN(C)c1c(F)cc(C(N)=[NH2+])cc1F 75847662 343578598 /nfs/dbraw/zinc/57/85/98/343578598.db2.gz FXMDKRZZJNKKNA-UHFFFAOYSA-N 1 0 199.204 1.315 40 0 in-vitro ADABRO CC1(C)C[NH2+][C@@H]2CCC[C@H]21 76573974 343579310 /nfs/dbraw/zinc/57/93/10/343579310.db2.gz ICBSEXUBJDEKQA-HTQZYQBOSA-N 1 0 139.242 1.785 40 0 ADABRO CC1(C)C[NH2+][C@H]2CCC[C@H]21 76573966 343579576 /nfs/dbraw/zinc/57/95/76/343579576.db2.gz ICBSEXUBJDEKQA-SFYZADRCSA-N 1 0 139.242 1.785 40 0 ADABRO CCc1ccc(C[NH3+])n1C 76573717 343579578 /nfs/dbraw/zinc/57/95/78/343579578.db2.gz BZMDLSSQNNUHRC-UHFFFAOYSA-N 1 0 138.214 1.046 40 0 ADABRO CC1(C)C[NH2+][C@H]2CCC[C@@H]21 76573958 343579587 /nfs/dbraw/zinc/57/95/87/343579587.db2.gz ICBSEXUBJDEKQA-YUMQZZPRSA-N 1 0 139.242 1.785 40 0 ADABRO CCC1(C[NH3+])CC(C)C1 77260085 343580617 /nfs/dbraw/zinc/58/06/17/343580617.db2.gz QOPUZIDQDKQTIZ-UHFFFAOYSA-N 1 0 127.231 1.771 40 0 ADABRO C[C@H]1CC[C@H]([NH3+])C1(C)C 78141450 343581516 /nfs/dbraw/zinc/58/15/16/343581516.db2.gz SDQIYVVFPJMCGM-BQBZGAKWSA-N 1 0 127.231 1.770 40 0 ADABRO CN(C)c1cc(C2CC2)[nH+]c(N)n1 78404599 343582636 /nfs/dbraw/zinc/58/26/36/343582636.db2.gz DMDBXQVURSHQGF-UHFFFAOYSA-N 1 0 178.239 1.002 40 0 ADABRO CCCCn1cccc1C[NH3+] 78405636 343582650 /nfs/dbraw/zinc/58/26/50/343582650.db2.gz GZHMKJBHCDZJDX-UHFFFAOYSA-N 1 0 152.241 1.747 40 0 ADABRO CCn1ccc([C@@H](C)[NH2+]C)c1 78405815 343582685 /nfs/dbraw/zinc/58/26/85/343582685.db2.gz XMRNUNXEBNHKHS-MRVPVSSYSA-N 1 0 152.241 1.788 40 0 ADABRO CCc1ccc(CC[NH3+])n1CC 78405705 343582697 /nfs/dbraw/zinc/58/26/97/343582697.db2.gz HEWDZLWWCDGBLQ-UHFFFAOYSA-N 1 0 166.268 1.572 40 0 ADABRO CCn1ccc([C@@H](C)[NH3+])c1 78405741 343582723 /nfs/dbraw/zinc/58/27/23/343582723.db2.gz VWGANURTTXYNED-SSDOTTSWSA-N 1 0 138.214 1.528 40 0 ADABRO Cc1ccc(CC[NH3+])n1C(C)C 78405685 343582767 /nfs/dbraw/zinc/58/27/67/343582767.db2.gz BXHAUVIWYQGFOI-UHFFFAOYSA-N 1 0 166.268 1.879 40 0 ADABRO CCn1ccc([C@@H](C)[NH2+]CCOC)c1 78406120 343582791 /nfs/dbraw/zinc/58/27/91/343582791.db2.gz ULALTTSTHNYYPV-SNVBAGLBSA-N 1 0 196.294 1.805 40 0 ADABRO CCn1c(C)ccc1CC[NH3+] 78405676 343582823 /nfs/dbraw/zinc/58/28/23/343582823.db2.gz VDNCGDABTMUYGA-UHFFFAOYSA-N 1 0 152.241 1.318 40 0 ADABRO CCc1ccc(CC[NH3+])[nH]1 78405703 343582825 /nfs/dbraw/zinc/58/28/25/343582825.db2.gz PBIVNTGYWKDJEB-UHFFFAOYSA-N 1 0 138.214 1.078 40 0 ADABRO CCC(=O)O[C@H]1C[C@@H](C)[N@H+](C)C[C@@H]1C 78549289 343583094 /nfs/dbraw/zinc/58/30/94/343583094.db2.gz KNMVFWWXROFBOR-AEJSXWLSSA-N 1 0 199.294 1.668 40 0 ADABRO CCn1ccc([C@H](C)[NH2+]CCOC)c1 78406125 343583233 /nfs/dbraw/zinc/58/32/33/343583233.db2.gz ULALTTSTHNYYPV-JTQLQIEISA-N 1 0 196.294 1.805 40 0 ADABRO C[NH+](C)Cc1[nH]nc2ccccc12 79062088 343586508 /nfs/dbraw/zinc/58/65/08/343586508.db2.gz WOCYPIPPKIEYRA-UHFFFAOYSA-N 1 0 175.235 1.625 40 0 ADABRO C[C@H](c1ccc(F)cc1)[N@H+](C)CCO 79421183 343588226 /nfs/dbraw/zinc/58/82/26/343588226.db2.gz NHDDQHOACSEIIR-SECBINFHSA-N 1 0 197.253 1.811 40 0 ADABRO C[C@H](c1ccccn1)[N@H+](C)CCO 79421733 343588386 /nfs/dbraw/zinc/58/83/86/343588386.db2.gz HCHNJNCTAXWAKN-SECBINFHSA-N 1 0 180.251 1.067 40 0 ADABRO CC(C)N(CC[NH3+])Cc1cncs1 79422016 343588501 /nfs/dbraw/zinc/58/85/01/343588501.db2.gz QUDIRNVIMCVUNB-UHFFFAOYSA-N 1 0 199.323 1.312 40 0 ADABRO C[C@H](c1nccs1)N(C)CC[NH3+] 79436099 343589059 /nfs/dbraw/zinc/58/90/59/343589059.db2.gz AWZDHNFBJANCJO-SSDOTTSWSA-N 1 0 185.296 1.095 40 0 ADABRO CN(C)[C@@H]1CCCC[C@@H]1[NH2+]C1CC1 79437552 343589122 /nfs/dbraw/zinc/58/91/22/343589122.db2.gz UREHPBDZMSNLAS-WDEREUQCSA-N 1 0 182.311 1.611 40 0 ADABRO CC(C)[NH2+]CC(=O)c1ccco1 79438283 343589126 /nfs/dbraw/zinc/58/91/26/343589126.db2.gz NLAHKYNTXLYFQM-UHFFFAOYSA-N 1 0 167.208 1.460 40 0 ADABRO CC(C)[NH2+]CC(=O)c1ccc[nH]1 79438295 343589140 /nfs/dbraw/zinc/58/91/40/343589140.db2.gz WOQRIJFGZBKPRB-UHFFFAOYSA-N 1 0 166.224 1.195 40 0 ADABRO Cc1ccsc1CNC(=O)[C@H](C)[NH3+] 79436439 343589159 /nfs/dbraw/zinc/58/91/59/343589159.db2.gz QIRFVKZIUOMIKY-ZETCQYMHSA-N 1 0 198.291 1.020 40 0 ADABRO CC(C)[NH2+][C@H]1CCCC[C@H]1N(C)C 79437545 343589228 /nfs/dbraw/zinc/58/92/28/343589228.db2.gz JLKHUXSGDMAMEQ-WDEREUQCSA-N 1 0 184.327 1.857 40 0 ADABRO CN(C)[C@@H]1CCCC[C@H]1[NH2+]C1CC1 79437557 343589254 /nfs/dbraw/zinc/58/92/54/343589254.db2.gz UREHPBDZMSNLAS-GHMZBOCLSA-N 1 0 182.311 1.611 40 0 ADABRO CN(C)[C@H]1CCCC[C@@H]1[NH2+]C1CC1 79437554 343589268 /nfs/dbraw/zinc/58/92/68/343589268.db2.gz UREHPBDZMSNLAS-QWRGUYRKSA-N 1 0 182.311 1.611 40 0 ADABRO CN(C)[C@H]1CCCC[C@H]1[NH2+]C1CC1 79437561 343589280 /nfs/dbraw/zinc/58/92/80/343589280.db2.gz UREHPBDZMSNLAS-MNOVXSKESA-N 1 0 182.311 1.611 40 0 ADABRO Cc1ccsc1C[N@H+](C)CCO 79436112 343589327 /nfs/dbraw/zinc/58/93/27/343589327.db2.gz JOZYWTAJAVVGNG-UHFFFAOYSA-N 1 0 185.292 1.481 40 0 ADABRO CC(C)[NH2+][C@@H]1CCCC[C@@H]1N(C)C 79437533 343589347 /nfs/dbraw/zinc/58/93/47/343589347.db2.gz JLKHUXSGDMAMEQ-MNOVXSKESA-N 1 0 184.327 1.857 40 0 ADABRO CC(C)[NH2+][C@@H]1CCCC[C@H]1N(C)C 79437541 343589370 /nfs/dbraw/zinc/58/93/70/343589370.db2.gz JLKHUXSGDMAMEQ-GHMZBOCLSA-N 1 0 184.327 1.857 40 0 ADABRO CC(C)[NH2+][C@H]1CCCC[C@@H]1N(C)C 79437537 343589393 /nfs/dbraw/zinc/58/93/93/343589393.db2.gz JLKHUXSGDMAMEQ-QWRGUYRKSA-N 1 0 184.327 1.857 40 0 ADABRO CC(C)[NH2+]CC(=O)c1nccs1 79438303 343589460 /nfs/dbraw/zinc/58/94/60/343589460.db2.gz JLKQSMWVKJCWRT-UHFFFAOYSA-N 1 0 184.264 1.324 40 0 ADABRO CCC[NH2+]Cc1ccn(C(C)C)n1 80094206 343590713 /nfs/dbraw/zinc/59/07/13/343590713.db2.gz SXZDMLAWKPFEAT-UHFFFAOYSA-N 1 0 181.283 1.964 40 0 ADABRO CCC[NH2+]Cc1cn(CC)nc1C 80074547 343590734 /nfs/dbraw/zinc/59/07/34/343590734.db2.gz DECNVPSWSMFBTJ-UHFFFAOYSA-N 1 0 181.283 1.711 40 0 ADABRO CCC[NH2+]Cc1ccn(CC)n1 80094133 343590765 /nfs/dbraw/zinc/59/07/65/343590765.db2.gz PNBLYBKXWSNFMH-UHFFFAOYSA-N 1 0 167.256 1.403 40 0 ADABRO C[C@@]1(c2ccccc2)[NH2+]CCO1 80866069 343592298 /nfs/dbraw/zinc/59/22/98/343592298.db2.gz ZPXMCDDVPLMEFT-SNVBAGLBSA-N 1 0 163.220 1.479 40 0 ADABRO C[C@]1(c2ccccc2)[NH2+]CCO1 80866066 343592415 /nfs/dbraw/zinc/59/24/15/343592415.db2.gz ZPXMCDDVPLMEFT-JTQLQIEISA-N 1 0 163.220 1.479 40 0 ADABRO Cc1ccc(NC(=O)CCC[NH3+])nc1 82248625 343596637 /nfs/dbraw/zinc/59/66/37/343596637.db2.gz SVBMUNJLHGZMBR-UHFFFAOYSA-N 1 0 193.250 1.067 40 0 ADABRO C[N@@H+]1CCC[C@H](C(=O)NC(C)(C)C)C1 82317075 343598355 /nfs/dbraw/zinc/59/83/55/343598355.db2.gz HZAVFZMLZDQLIE-VIFPVBQESA-N 1 0 198.310 1.243 40 0 ADABRO CC[C@H](C)NC(=O)[C@@H]1CCC[N@H+](C)C1 82300229 343598483 /nfs/dbraw/zinc/59/84/83/343598483.db2.gz PAHLXPCBKADMHZ-VHSXEESVSA-N 1 0 198.310 1.243 40 0 ADABRO CCCCNC(=O)[C@H]1CCC[N@H+](C)C1 82299619 343598556 /nfs/dbraw/zinc/59/85/56/343598556.db2.gz VRFKBFTWAVDWEW-JTQLQIEISA-N 1 0 198.310 1.245 40 0 ADABRO C[N@@H+]1CCC[C@@H](C(=O)NC(C)(C)C)C1 82317072 343598657 /nfs/dbraw/zinc/59/86/57/343598657.db2.gz HZAVFZMLZDQLIE-SECBINFHSA-N 1 0 198.310 1.243 40 0 ADABRO CN1C[C@@H]([NH3+])[C@@H](c2cccc(F)c2)C1 82387230 343599606 /nfs/dbraw/zinc/59/96/06/343599606.db2.gz ZHLDVCKYPVWQCG-GHMZBOCLSA-N 1 0 194.253 1.182 40 0 ADABRO Cc1nc(C[NH3+])cc(C(F)(F)F)n1 82389840 343600103 /nfs/dbraw/zinc/60/01/03/343600103.db2.gz ZPQSNIMYLDBBHK-UHFFFAOYSA-N 1 0 191.156 1.263 40 0 ADABRO Cc1ccc([C@@H]2CN(C)C[C@@H]2[NH3+])cc1 82390263 343600220 /nfs/dbraw/zinc/60/02/20/343600220.db2.gz SSIPRKPZXTXVPK-RYUDHWBXSA-N 1 0 190.290 1.351 40 0 ADABRO Cc1ccc([C@H]2CN(C)C[C@@H]2[NH3+])cc1 82390264 343600339 /nfs/dbraw/zinc/60/03/39/343600339.db2.gz SSIPRKPZXTXVPK-NEPJUHHUSA-N 1 0 190.290 1.351 40 0 ADABRO Cc1noc(C)c1C1CC[NH2+]CC1 82396397 343600635 /nfs/dbraw/zinc/60/06/35/343600635.db2.gz KOXCMNMGWFXEIW-UHFFFAOYSA-N 1 0 180.251 1.758 40 0 ADABRO CN1C[C@@H]([NH3+])[C@H](c2cccs2)C1 82395057 343600658 /nfs/dbraw/zinc/60/06/58/343600658.db2.gz JSGCZXVHBCJWCB-HTQZYQBOSA-N 1 0 182.292 1.104 40 0 ADABRO CN1C[C@@H]([NH3+])[C@@H](c2cccs2)C1 82395053 343600758 /nfs/dbraw/zinc/60/07/58/343600758.db2.gz JSGCZXVHBCJWCB-JGVFFNPUSA-N 1 0 182.292 1.104 40 0 ADABRO Cc1nc2n(c1C)CCC[C@@H]2[NH3+] 82403378 343601035 /nfs/dbraw/zinc/60/10/35/343601035.db2.gz ORVSWGRFTMPUMX-QMMMGPOBSA-N 1 0 165.240 1.294 40 0 ADABRO Cc1nc2n(c1C)CCC[C@H]2[NH3+] 82403377 343601270 /nfs/dbraw/zinc/60/12/70/343601270.db2.gz ORVSWGRFTMPUMX-MRVPVSSYSA-N 1 0 165.240 1.294 40 0 ADABRO CC1(C)CC[C@H]2C[NH2+]CC[C@@H]2O1 82401316 343601414 /nfs/dbraw/zinc/60/14/14/343601414.db2.gz RGVPTBJUDLZMJA-IUCAKERBSA-N 1 0 169.268 1.554 40 0 ADABRO CC1(C)CC[C@H]2C[NH2+]CC[C@H]2O1 82401318 343601424 /nfs/dbraw/zinc/60/14/24/343601424.db2.gz RGVPTBJUDLZMJA-DTWKUNHWSA-N 1 0 169.268 1.554 40 0 ADABRO Cc1c[nH]c2ccc(C[NH3+])cc12 82405256 343601835 /nfs/dbraw/zinc/60/18/35/343601835.db2.gz HIWFCEOSGGFKOP-UHFFFAOYSA-N 1 0 160.220 1.935 40 0 ADABRO Cc1cc2[nH]c[nH+]c2cc1N 82408872 343602231 /nfs/dbraw/zinc/60/22/31/343602231.db2.gz XVQBQKMMHJQBSP-UHFFFAOYSA-N 1 0 147.181 1.454 40 0 ADABRO CC(C)[C@@H]([NH3+])[C@H]1CCOC1 82409369 343602309 /nfs/dbraw/zinc/60/23/09/343602309.db2.gz OBYWYRYQLAWLTH-JGVFFNPUSA-N 1 0 143.230 1.006 40 0 ADABRO CC(C)[C@@H]([NH3+])[C@@H]1CCOC1 82409367 343602516 /nfs/dbraw/zinc/60/25/16/343602516.db2.gz OBYWYRYQLAWLTH-HTQZYQBOSA-N 1 0 143.230 1.006 40 0 ADABRO Cc1ccc2c(n1)C[NH2+]CC2 82408726 343602537 /nfs/dbraw/zinc/60/25/37/343602537.db2.gz WPPNBKOCFRWOQJ-UHFFFAOYSA-N 1 0 148.209 1.036 40 0 in-vitro ADABRO CC1([NH3+])CCSCC1 82411004 343602932 /nfs/dbraw/zinc/60/29/32/343602932.db2.gz RZBWVQIFXOFCDP-UHFFFAOYSA-N 1 0 131.244 1.231 40 0 ADABRO CCc1ccc(C[NH3+])[nH]1 82411518 343603063 /nfs/dbraw/zinc/60/30/63/343603063.db2.gz GUFHZYGWUDAKJR-UHFFFAOYSA-N 1 0 124.187 1.036 40 0 ADABRO CCC1([C@@H](C)[NH3+])CC1 82411776 343603185 /nfs/dbraw/zinc/60/31/85/343603185.db2.gz FQZQZCSTQINNAE-ZCFIWIBFSA-N 1 0 113.204 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/nfs/dbraw/zinc/60/91/05/343609105.db2.gz MEJKFBWLVKLDFU-UHFFFAOYSA-N 1 0 194.278 1.271 40 0 ADABRO Cc1cc(C)c(C[NH3+])[nH]1 82637672 343609137 /nfs/dbraw/zinc/60/91/37/343609137.db2.gz CWQJNWJOEZNYET-UHFFFAOYSA-N 1 0 124.187 1.090 40 0 ADABRO CC(C)c1ccc([C@H](C)[NH3+])c(=O)[nH]1 82670596 343609612 /nfs/dbraw/zinc/60/96/12/343609612.db2.gz MDNDKAXPCCQCNM-ZETCQYMHSA-N 1 0 180.251 1.518 40 0 ADABRO CC(C)c1ccc([C@@H](C)[NH3+])c(=O)[nH]1 82670594 343609707 /nfs/dbraw/zinc/60/97/07/343609707.db2.gz MDNDKAXPCCQCNM-SSDOTTSWSA-N 1 0 180.251 1.518 40 0 ADABRO C[C@H]([NH3+])c1ccc(C(C)(C)C)[nH]c1=O 82672053 343609710 /nfs/dbraw/zinc/60/97/10/343609710.db2.gz SBJCIYWNGFNAND-ZETCQYMHSA-N 1 0 194.278 1.692 40 0 ADABRO CCc1[nH]nc2c1[C@@H]([NH3+])CCC2 82825922 343612857 /nfs/dbraw/zinc/61/28/57/343612857.db2.gz GFAAIBKYLCWSBZ-LURJTMIESA-N 1 0 165.240 1.308 40 0 ADABRO CC[C@@H](C[NH3+])C1CCC1 82836226 343612908 /nfs/dbraw/zinc/61/29/08/343612908.db2.gz GGSATDCYJOGENM-ZETCQYMHSA-N 1 0 127.231 1.771 40 0 ADABRO CCc1[nH]nc2c1[C@H]([NH3+])CCC2 82825923 343612922 /nfs/dbraw/zinc/61/29/22/343612922.db2.gz GFAAIBKYLCWSBZ-ZCFIWIBFSA-N 1 0 165.240 1.308 40 0 ADABRO CC(C)c1n[nH]c2c1[C@@H]([NH3+])CCC2 82825926 343613026 /nfs/dbraw/zinc/61/30/26/343613026.db2.gz XRIOUMQSNUFMPQ-ZETCQYMHSA-N 1 0 179.267 1.869 40 0 ADABRO CC(C)c1n[nH]c2c1[C@H]([NH3+])CCC2 82825927 343613099 /nfs/dbraw/zinc/61/30/99/343613099.db2.gz XRIOUMQSNUFMPQ-SSDOTTSWSA-N 1 0 179.267 1.869 40 0 ADABRO Cc1cc2c(o1)CC[NH2+]C2 82836971 343613435 /nfs/dbraw/zinc/61/34/35/343613435.db2.gz IECLABGIKAOLMU-UHFFFAOYSA-N 1 0 137.182 1.234 40 0 ADABRO C[C@H]1C[NH2+]C[C@H](C(F)(F)F)C1 82852618 343614088 /nfs/dbraw/zinc/61/40/88/343614088.db2.gz XXBJCIIBRFCJDH-PHDIDXHHSA-N 1 0 167.174 1.794 40 0 ADABRO C[C@H]1C[NH2+]C[C@@H](C(F)(F)F)C1 82852616 343614148 /nfs/dbraw/zinc/61/41/48/343614148.db2.gz XXBJCIIBRFCJDH-RITPCOANSA-N 1 0 167.174 1.794 40 0 ADABRO Cc1cc([C@@H]2CCC[NH2+]C2)ccn1 82869188 343614532 /nfs/dbraw/zinc/61/45/32/343614532.db2.gz VBWUTENTTLIMKA-LLVKDONJSA-N 1 0 176.263 1.857 40 0 ADABRO Cc1nc(CC[NH3+])c2n1CCCC2 82871986 343614543 /nfs/dbraw/zinc/61/45/43/343614543.db2.gz QQCXIUDEDFJQIE-UHFFFAOYSA-N 1 0 179.267 1.029 40 0 ADABRO Cc1nccnc1C1CC[NH2+]CC1 82870023 343614597 /nfs/dbraw/zinc/61/45/97/343614597.db2.gz IEUJIUGLMLOMCK-UHFFFAOYSA-N 1 0 177.251 1.252 40 0 ADABRO Cc1cn(C)c([C@@H]2CCC[NH2+]C2)n1 82871934 343614605 /nfs/dbraw/zinc/61/46/05/343614605.db2.gz QMZRKSZYQVUYJT-SECBINFHSA-N 1 0 179.267 1.196 40 0 ADABRO Cc1cn(C)c([C@H]2CCC[NH2+]C2)n1 82871935 343614685 /nfs/dbraw/zinc/61/46/85/343614685.db2.gz QMZRKSZYQVUYJT-VIFPVBQESA-N 1 0 179.267 1.196 40 0 ADABRO Cc1cc([C@H]2CCC[NH2+]C2)ccn1 82869189 343614720 /nfs/dbraw/zinc/61/47/20/343614720.db2.gz VBWUTENTTLIMKA-NSHDSACASA-N 1 0 176.263 1.857 40 0 ADABRO CN1C[C@@H]([NH3+])[C@H](c2ccc(F)cc2)C1 82894567 343614915 /nfs/dbraw/zinc/61/49/15/343614915.db2.gz ZKJZAPALZOUPMV-WDEREUQCSA-N 1 0 194.253 1.182 40 0 ADABRO C[N@@H+]1CCc2nc(Cl)ccc2C1 82884725 343615151 /nfs/dbraw/zinc/61/51/51/343615151.db2.gz UZNJUCSMIBYPIB-UHFFFAOYSA-N 1 0 182.654 1.723 40 0 ADABRO CC(C)c1ccc(C[NH3+])cn1 83251476 343617251 /nfs/dbraw/zinc/61/72/51/343617251.db2.gz WWOHWKVVPFDXLS-UHFFFAOYSA-N 1 0 150.225 1.664 40 0 in-vitro ADABRO C[C@H]([NH3+])c1cccc(S(C)(=O)=O)c1 82912009 343615276 /nfs/dbraw/zinc/61/52/76/343615276.db2.gz OZXBHQHDKSSLMS-ZETCQYMHSA-N 1 0 199.275 1.110 40 0 ADABRO CN1C[C@@H]([NH3+])[C@@H](c2ccc(F)cc2)C1 82894566 343615311 /nfs/dbraw/zinc/61/53/11/343615311.db2.gz ZKJZAPALZOUPMV-GHMZBOCLSA-N 1 0 194.253 1.182 40 0 ADABRO C[C@H](O)CC[NH2+][C@@H]1CCCSC1 82994129 343616181 /nfs/dbraw/zinc/61/61/81/343616181.db2.gz OVMKXIFPMVSVGF-DTWKUNHWSA-N 1 0 189.324 1.243 40 0 ADABRO CC(C)c1ncc(CC[NH3+])s1 83253954 343617081 /nfs/dbraw/zinc/61/70/81/343617081.db2.gz YFBGBZOBIXDBLO-UHFFFAOYSA-N 1 0 170.281 1.768 40 0 ADABRO C[NH2+]CC1CC2(CCC2)C1 83174168 343617299 /nfs/dbraw/zinc/61/72/99/343617299.db2.gz VAKWSHKMUYSEOB-UHFFFAOYSA-N 1 0 139.242 1.786 40 0 ADABRO CC1CC(C[NH2+]C2CC2)C1 83158338 343617407 /nfs/dbraw/zinc/61/74/07/343617407.db2.gz JJYKKRQHUXZJLV-UHFFFAOYSA-N 1 0 139.242 1.785 40 0 ADABRO Cc1coc(C)c1[C@H](C)[NH3+] 83267599 343617785 /nfs/dbraw/zinc/61/77/85/343617785.db2.gz ASLYHTAFSRAVMW-LURJTMIESA-N 1 0 139.198 1.916 40 0 ADABRO Cc1coc(C)c1[C@@H](C)[NH3+] 83267598 343617869 /nfs/dbraw/zinc/61/78/69/343617869.db2.gz ASLYHTAFSRAVMW-ZCFIWIBFSA-N 1 0 139.198 1.916 40 0 ADABRO CCc1nc(CC2CC[NH2+]CC2)no1 83280498 343618127 /nfs/dbraw/zinc/61/81/27/343618127.db2.gz DKYBVICEXRWIPE-UHFFFAOYSA-N 1 0 195.266 1.174 40 0 ADABRO CCc1nc(CCC[NH3+])cs1 83271550 343618382 /nfs/dbraw/zinc/61/83/82/343618382.db2.gz LQKRQIAQASZPDH-UHFFFAOYSA-N 1 0 170.281 1.597 40 0 ADABRO Cc1cc(=O)oc2cc(C[NH3+])ccc12 83428765 343619626 /nfs/dbraw/zinc/61/96/26/343619626.db2.gz QBPXLEAETMALEJ-UHFFFAOYSA-N 1 0 189.214 1.560 40 0 ADABRO C[C@H]([NH3+])[C@H]1CC1(C)C 83591526 343621331 /nfs/dbraw/zinc/62/13/31/343621331.db2.gz QQSDGHPFTKPPDJ-NTSWFWBYSA-N 1 0 113.204 1.380 40 0 ADABRO C[C@H]([NH3+])C(=O)N1CCC[C@H]2CCC[C@@H]21 83700764 343623406 /nfs/dbraw/zinc/62/34/06/343623406.db2.gz VAKXSFHTCYEOAZ-AEJSXWLSSA-N 1 0 196.294 1.125 40 0 ADABRO C[C@H]([NH3+])C(=O)N1CCC[C@@H]2CCC[C@H]21 83700791 343623458 /nfs/dbraw/zinc/62/34/58/343623458.db2.gz VAKXSFHTCYEOAZ-LPEHRKFASA-N 1 0 196.294 1.125 40 0 ADABRO C[C@@H]([NH3+])C(=O)N1CCC[C@@H]2CCC[C@@H]21 83700772 343623687 /nfs/dbraw/zinc/62/36/87/343623687.db2.gz VAKXSFHTCYEOAZ-UTLUCORTSA-N 1 0 196.294 1.125 40 0 ADABRO C[C@H]([NH3+])C(=O)N1CCC[C@@H]2CCC[C@@H]21 83700770 343623696 /nfs/dbraw/zinc/62/36/96/343623696.db2.gz VAKXSFHTCYEOAZ-GUBZILKMSA-N 1 0 196.294 1.125 40 0 ADABRO C[C@@H]([NH3+])C(=O)N1CCC[C@H]2CCC[C@@H]21 83700768 343623744 /nfs/dbraw/zinc/62/37/44/343623744.db2.gz VAKXSFHTCYEOAZ-BBBLOLIVSA-N 1 0 196.294 1.125 40 0 ADABRO CCC(CC)(CN)[NH2+]CC1CC1 83763687 343624246 /nfs/dbraw/zinc/62/42/46/343624246.db2.gz GKZKEINFITWFDM-UHFFFAOYSA-N 1 0 170.300 1.504 40 0 ADABRO Cc1ccc2[nH+]c(N)n(C)c2c1 83824855 343625041 /nfs/dbraw/zinc/62/50/41/343625041.db2.gz HAVNSURHLFNUTB-UHFFFAOYSA-N 1 0 161.208 1.464 40 0 ADABRO Cc1nc(CC[NH3+])n2c1CCCC2 83964176 343628940 /nfs/dbraw/zinc/62/89/40/343628940.db2.gz ICIVLUDFJOZRPV-UHFFFAOYSA-N 1 0 179.267 1.029 40 0 ADABRO CC[C@@H]1[NH2+]CCc2[nH]ccc21 83962389 343629008 /nfs/dbraw/zinc/62/90/08/343629008.db2.gz YTZSFJBBBIUIPW-QMMMGPOBSA-N 1 0 150.225 1.612 40 0 ADABRO CC[C@H]1[NH2+]CCc2[nH]ccc21 83962387 343629102 /nfs/dbraw/zinc/62/91/02/343629102.db2.gz YTZSFJBBBIUIPW-MRVPVSSYSA-N 1 0 150.225 1.612 40 0 ADABRO CCc1nc(CC[NH3+])c2n1CCCC2 83982809 343629540 /nfs/dbraw/zinc/62/95/40/343629540.db2.gz JLGJJFVWWAWEJK-UHFFFAOYSA-N 1 0 193.294 1.283 40 0 ADABRO CCn1c([C@@H](C)[NH3+])nc2cnccc21 84132545 343631060 /nfs/dbraw/zinc/63/10/60/343631060.db2.gz OJEQKFWGVIEQJK-SSDOTTSWSA-N 1 0 190.250 1.471 40 0 ADABRO CCn1c([C@H](C)[NH3+])nc2cnccc21 84132548 343631082 /nfs/dbraw/zinc/63/10/82/343631082.db2.gz OJEQKFWGVIEQJK-ZETCQYMHSA-N 1 0 190.250 1.471 40 0 ADABRO CN(c1ccccn1)C1CC[NH2+]CC1 84309855 343633760 /nfs/dbraw/zinc/63/37/60/343633760.db2.gz AWQWHSGQQUMIEY-UHFFFAOYSA-N 1 0 191.278 1.270 40 0 ADABRO CCc1ncc(CC[NH3+])s1 84329060 343634175 /nfs/dbraw/zinc/63/41/75/343634175.db2.gz BOSBOCNWPFTZDR-UHFFFAOYSA-N 1 0 156.254 1.207 40 0 ADABRO CCCC(=O)[C@@H]1CCCC[NH2+]1 84328863 343634213 /nfs/dbraw/zinc/63/42/13/343634213.db2.gz CQAMSKPEERJYDM-QMMMGPOBSA-N 1 0 155.241 1.498 40 0 ADABRO CCCC(=O)[C@H]1CCCC[NH2+]1 84328865 343634234 /nfs/dbraw/zinc/63/42/34/343634234.db2.gz CQAMSKPEERJYDM-MRVPVSSYSA-N 1 0 155.241 1.498 40 0 ADABRO C[C@H]1[NH2+]CCc2occc21 84327403 343634311 /nfs/dbraw/zinc/63/43/11/343634311.db2.gz RLJDCIYRSLABTQ-ZCFIWIBFSA-N 1 0 137.182 1.486 40 0 ADABRO C[C@](O)(C1CC1)[C@H]1CCC[NH2+]C1 84375047 343635118 /nfs/dbraw/zinc/63/51/18/343635118.db2.gz ZYQZGCRFTSXCOJ-UWVGGRQHSA-N 1 0 169.268 1.147 40 0 ADABRO CCc1ccc(C[NH2+]C)[nH]1 84426119 343636509 /nfs/dbraw/zinc/63/65/09/343636509.db2.gz CSTYBVDFBUPOKJ-UHFFFAOYSA-N 1 0 138.214 1.297 40 0 ADABRO CCCC1([C@@H](C)[NH3+])CC1 84425948 343636468 /nfs/dbraw/zinc/63/64/68/343636468.db2.gz YNFOQFATLWIOHC-SSDOTTSWSA-N 1 0 127.231 1.914 40 0 ADABRO CCCC1([C@H](C)[NH3+])CC1 84425949 343636505 /nfs/dbraw/zinc/63/65/05/343636505.db2.gz YNFOQFATLWIOHC-ZETCQYMHSA-N 1 0 127.231 1.914 40 0 ADABRO CC(C)Cc1ccc(C[NH3+])[nH]1 84426702 343636573 /nfs/dbraw/zinc/63/65/73/343636573.db2.gz JZXJTMMYTTVODU-UHFFFAOYSA-N 1 0 152.241 1.672 40 0 ADABRO Cc1ccc(NC[C@H](C)[NH3+])cc1 84427878 343637139 /nfs/dbraw/zinc/63/71/39/343637139.db2.gz XFCBINWWEPTDKB-VIFPVBQESA-N 1 0 164.252 1.754 40 0 ADABRO CCC[NH2+]C[C@H]1CCCCN1CC 84583123 343637421 /nfs/dbraw/zinc/63/74/21/343637421.db2.gz CDIYIMIGMJBGKD-LLVKDONJSA-N 1 0 184.327 1.860 40 0 ADABRO CCC[NH2+]C[C@@H]1CCCCN1CC 84583122 343637605 /nfs/dbraw/zinc/63/76/05/343637605.db2.gz CDIYIMIGMJBGKD-NSHDSACASA-N 1 0 184.327 1.860 40 0 ADABRO Cc1ccc2c(c1)NC[C@@H](CC[NH3+])C2 84768679 343637910 /nfs/dbraw/zinc/63/79/10/343637910.db2.gz 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/nfs/dbraw/zinc/64/27/49/343642749.db2.gz VNHCOWMBPAVLGB-UHFFFAOYSA-N 1 0 143.230 1.150 40 0 ADABRO CC(C)OCC1(C[NH3+])CCC1 85390396 343642784 /nfs/dbraw/zinc/64/27/84/343642784.db2.gz KZSVOMFJPZQBCZ-UHFFFAOYSA-N 1 0 157.257 1.540 40 0 ADABRO Cc1cc(C(F)(F)F)c[nH+]c1NN 85384923 343642816 /nfs/dbraw/zinc/64/28/16/343642816.db2.gz LMOBZPKDNZLPGV-UHFFFAOYSA-N 1 0 191.156 1.694 40 0 ADABRO CC1CC(C[NH3+])([C@@H](O)C(C)(C)C)C1 85396475 343643053 /nfs/dbraw/zinc/64/30/53/343643053.db2.gz OVALTETUXZBVJY-YUCVTWSNSA-N 1 0 185.311 1.768 40 0 ADABRO Cc1cc(C[NH2+]C[C@H](C)O)c(C)o1 85396517 343643067 /nfs/dbraw/zinc/64/30/67/343643067.db2.gz ZOIKYBJHXPOHIL-ZETCQYMHSA-N 1 0 183.251 1.367 40 0 ADABRO C[NH2+]CC[C@H]1CCCC[C@H]1OC 85396603 343643076 /nfs/dbraw/zinc/64/30/76/343643076.db2.gz RDIFKDOBJXNJND-NXEZZACHSA-N 1 0 171.284 1.801 40 0 ADABRO CCCC[C@H](O)C1(C[NH3+])CC(C)C1 85396462 343643078 /nfs/dbraw/zinc/64/30/78/343643078.db2.gz FIWBHGQKDWCGMK-YVNMAJEFSA-N 1 0 185.311 1.913 40 0 ADABRO 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CC1(C)C[NH2+][C@@H]([C@@H]2CCC=CO2)O1 89548447 343674589 /nfs/dbraw/zinc/67/45/89/343674589.db2.gz NYAOFCQJVCBGHZ-DTWKUNHWSA-N 1 0 183.251 1.404 40 0 ADABRO CC/C=C(\C)C1([NH3+])CC1 90372497 343674891 /nfs/dbraw/zinc/67/48/91/343674891.db2.gz ZVGBDAYJDJKOAB-QPJJXVBHSA-N 1 0 125.215 1.834 40 0 ADABRO Cc1ccc2[nH]c(C3C[NH2+]C3)nc2c1 90397518 343674989 /nfs/dbraw/zinc/67/49/89/343674989.db2.gz OECPPFKCHPALIH-UHFFFAOYSA-N 1 0 187.246 1.558 40 0 ADABRO Cc1csc2c1C[NH2+]CC2 94986257 343678453 /nfs/dbraw/zinc/67/84/53/343678453.db2.gz ZUZMVTSAPQEJGT-UHFFFAOYSA-N 1 0 153.250 1.702 40 0 in-vitro ADABRO O=C(CC[C@@H]1CCC[NH2+]1)N1CCCC1 95095609 343681083 /nfs/dbraw/zinc/68/10/83/343681083.db2.gz HJZNVFZVKIPAFJ-JTQLQIEISA-N 1 0 196.294 1.141 40 0 ADABRO CC(C)Cn1ccc([C@@H](C)[NH3+])n1 95093878 343681087 /nfs/dbraw/zinc/68/10/87/343681087.db2.gz RRIOWZTXEXDKDM-MRVPVSSYSA-N 1 0 167.256 1.559 40 0 ADABRO [NH3+]C1(c2ccncc2F)CC1 95094333 343681103 /nfs/dbraw/zinc/68/11/03/343681103.db2.gz 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/nfs/dbraw/zinc/69/82/75/343698275.db2.gz GBTDUNVKBAWJIB-SECBINFHSA-N 1 0 194.282 1.326 40 0 ADABRO CC(C)n1ncnc1C1CC[NH2+]CC1 96524348 343698277 /nfs/dbraw/zinc/69/82/77/343698277.db2.gz GMQFUNXZOBXIIG-UHFFFAOYSA-N 1 0 194.282 1.326 40 0 ADABRO CCCCN(CC[NH3+])Cc1ccco1 96523722 343698349 /nfs/dbraw/zinc/69/83/49/343698349.db2.gz QWBRHRGRIHINJJ-UHFFFAOYSA-N 1 0 196.294 1.840 40 0 ADABRO CCCN(Cc1ccco1)C[C@@H](C)[NH3+] 96523900 343698391 /nfs/dbraw/zinc/69/83/91/343698391.db2.gz FGOORZRWEYTQAC-SNVBAGLBSA-N 1 0 196.294 1.839 40 0 ADABRO CC(C)n1ncnc1[C@@H]1CCC[NH2+]1 96524324 343698429 /nfs/dbraw/zinc/69/84/29/343698429.db2.gz DBLDAQMAJULMLN-QMMMGPOBSA-N 1 0 180.255 1.284 40 0 ADABRO CC(C)Cn1ncnc1[C@@H]1CCC[NH2+]1 96524330 343698435 /nfs/dbraw/zinc/69/84/35/343698435.db2.gz GADYALUNWSRBIH-VIFPVBQESA-N 1 0 194.282 1.359 40 0 ADABRO CC(C)n1ncnc1[C@H]1CCC[NH2+]C1 96524341 343698464 /nfs/dbraw/zinc/69/84/64/343698464.db2.gz GBTDUNVKBAWJIB-VIFPVBQESA-N 1 0 194.282 1.326 40 0 ADABRO CC(C)n1ncnc1[C@@H]1CCCC[NH2+]1 96524332 343698506 /nfs/dbraw/zinc/69/85/06/343698506.db2.gz CGDIOTCDHNCDMF-VIFPVBQESA-N 1 0 194.282 1.674 40 0 ADABRO CCCN(Cc1ccco1)C[C@H](C)[NH3+] 96523901 343698526 /nfs/dbraw/zinc/69/85/26/343698526.db2.gz FGOORZRWEYTQAC-JTQLQIEISA-N 1 0 196.294 1.839 40 0 ADABRO CC(C)Cn1ncnc1[C@H]1CCC[NH2+]1 96524331 343698532 /nfs/dbraw/zinc/69/85/32/343698532.db2.gz GADYALUNWSRBIH-SECBINFHSA-N 1 0 194.282 1.359 40 0 ADABRO C[NH2+]CC(=O)NCC1CCCCCC1 96523447 343698582 /nfs/dbraw/zinc/69/85/82/343698582.db2.gz UXJGRWRBZLAXEZ-UHFFFAOYSA-N 1 0 198.310 1.292 40 0 ADABRO C[C@@H]1C[C@]1(C[NH3+])[C@H](O)C1CCCC1 96527122 343698701 /nfs/dbraw/zinc/69/87/01/343698701.db2.gz JYIVGONOZOSMSI-FBIMIBRVSA-N 1 0 183.295 1.522 40 0 ADABRO CC[C@@H](OC)c1nc(C[NH3+])cs1 96526299 343698762 /nfs/dbraw/zinc/69/87/62/343698762.db2.gz NGECIUDRPGIHKW-SSDOTTSWSA-N 1 0 186.280 1.699 40 0 ADABRO C[C@@H]1C[C@]1(C[NH3+])[C@H](O)c1ccccc1 96527137 343698786 /nfs/dbraw/zinc/69/87/86/343698786.db2.gz 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/nfs/dbraw/zinc/69/90/57/343699057.db2.gz VLVASICCXGFPLP-IVZWLZJFSA-N 1 0 171.284 1.522 40 0 ADABRO C[C@@H]1C[C@@]1(C[NH3+])[C@H](O)C(C)(C)C 96527149 343699064 /nfs/dbraw/zinc/69/90/64/343699064.db2.gz XICQKXJSAOTJBP-MRTMQBJTSA-N 1 0 171.284 1.378 40 0 ADABRO CCCC[C@@H](O)[C@]1(C[NH3+])C[C@@H]1C 96527159 343699069 /nfs/dbraw/zinc/69/90/69/343699069.db2.gz VLVASICCXGFPLP-AEJSXWLSSA-N 1 0 171.284 1.522 40 0 ADABRO C[C@@H]1C[C@]1(C[NH3+])[C@H](O)C1CCC1 96527113 343699072 /nfs/dbraw/zinc/69/90/72/343699072.db2.gz CBQLDLBGHDWUMF-SZEHBUNVSA-N 1 0 169.268 1.132 40 0 ADABRO CN1CCC[C@H]1C[NH2+]CCCC1CC1 96528421 343699176 /nfs/dbraw/zinc/69/91/76/343699176.db2.gz CQNKLZSJBKOKLD-LBPRGKRZSA-N 1 0 196.338 1.860 40 0 ADABRO C[N@H+](CCO)CCCC1CCC1 96528636 343699194 /nfs/dbraw/zinc/69/91/94/343699194.db2.gz GRWDWRHUVNOLTI-UHFFFAOYSA-N 1 0 171.284 1.491 40 0 ADABRO C[NH2+]CCCC1CCC1 96528596 343699220 /nfs/dbraw/zinc/69/92/20/343699220.db2.gz KEOMPVRHZOATIF-UHFFFAOYSA-N 1 0 127.231 1.786 40 0 ADABRO CC(C)Cc1cnn(CC[NH3+])c1 96528844 343699248 /nfs/dbraw/zinc/69/92/48/343699248.db2.gz JJQIXYJDIJKIMK-UHFFFAOYSA-N 1 0 167.256 1.040 40 0 ADABRO CN1CCC[C@@H]1C[NH2+]CCCC1CC1 96528419 343699264 /nfs/dbraw/zinc/69/92/64/343699264.db2.gz CQNKLZSJBKOKLD-GFCCVEGCSA-N 1 0 196.338 1.860 40 0 ADABRO CCCC[NH2+]Cc1ccn(C)n1 96543739 343699868 /nfs/dbraw/zinc/69/98/68/343699868.db2.gz OTXHRMODDIBYDR-UHFFFAOYSA-N 1 0 167.256 1.310 40 0 ADABRO Cc1cccc([C@H]2C[NH2+]C[C@@H]2CO)c1 96663770 343700292 /nfs/dbraw/zinc/70/02/92/343700292.db2.gz XXOFLUSHPQSGFW-VXGBXAGGSA-N 1 0 191.274 1.290 40 0 ADABRO C[C@H](CC[NH3+])O[C@@H]1CCCCO1 98095442 343704735 /nfs/dbraw/zinc/70/47/35/343704735.db2.gz OUADMFJDYBGBDY-RKDXNWHRSA-N 1 0 173.256 1.267 40 0 ADABRO Cc1cccc([C@@H]2C[NH2+]C[C@@H]2CO)c1 98089105 343704754 /nfs/dbraw/zinc/70/47/54/343704754.db2.gz XXOFLUSHPQSGFW-NEPJUHHUSA-N 1 0 191.274 1.290 40 0 ADABRO Cc1cccc([C@H]2C[NH2+]C[C@H]2CO)c1 98089106 343704793 /nfs/dbraw/zinc/70/47/93/343704793.db2.gz 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/nfs/dbraw/zinc/73/35/56/343733556.db2.gz HZMXUPWJJVYGSJ-YFKPBYRVSA-N 1 0 105.156 1.083 40 0 ADABRO CC1(C)[C@H]2CC[C@]1(C)[C@@H]2[NH3+] 104634606 343734120 /nfs/dbraw/zinc/73/41/20/343734120.db2.gz JZMJSUXKSCKHFB-LKEWCRSYSA-N 1 0 139.242 1.770 40 0 ADABRO CC1=[NH+]CCc2[nH]ccc21 104625249 343734124 /nfs/dbraw/zinc/73/41/24/343734124.db2.gz SZNKHYNMDQZAQF-UHFFFAOYSA-N 1 0 134.182 1.380 40 0 ADABRO CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]2[NH3+] 104634610 343734172 /nfs/dbraw/zinc/73/41/72/343734172.db2.gz JZMJSUXKSCKHFB-BHNWBGBOSA-N 1 0 139.242 1.770 40 0 ADABRO [NH3+][C@@]12CCC[C@@H](CC1)C2 104651703 343734604 /nfs/dbraw/zinc/73/46/04/343734604.db2.gz BDDQYTDLPXICKU-YUMQZZPRSA-N 1 0 125.215 1.668 40 0 ADABRO CCO[C@H]1CC[C@@H]([NH3+])CC1 104651719 343734624 /nfs/dbraw/zinc/73/46/24/343734624.db2.gz VVDXEUDRHRVHKG-ZKCHVHJHSA-N 1 0 143.230 1.293 40 0 ADABRO OC[C@H]1C[NH2+]C[C@@H]1c1ccc(F)cc1 105639256 343736460 /nfs/dbraw/zinc/73/64/60/343736460.db2.gz BYCDONWZEINAKT-MWLCHTKSSA-N 1 0 195.237 1.121 40 0 ADABRO C[C@H]1C(=O)N(CC[NH3+])c2ccccc21 106965408 343739489 /nfs/dbraw/zinc/73/94/89/343739489.db2.gz JJRWVHFYEAEPBJ-MRVPVSSYSA-N 1 0 190.246 1.095 40 0 ADABRO CC(C)[C@@]1(F)CC[NH2+]C1 107115004 343740005 /nfs/dbraw/zinc/74/00/05/343740005.db2.gz HXRKFTGBHUSCOK-SSDOTTSWSA-N 1 0 131.194 1.344 40 0 ADABRO CC(C)C[C@@H]([NH3+])CF 107114535 343740017 /nfs/dbraw/zinc/74/00/17/343740017.db2.gz MORSRJIIKSEDRC-ZCFIWIBFSA-N 1 0 119.183 1.329 40 0 ADABRO CC(C)[C@]1(F)CC[NH2+]C1 107115001 343740146 /nfs/dbraw/zinc/74/01/46/343740146.db2.gz HXRKFTGBHUSCOK-ZETCQYMHSA-N 1 0 131.194 1.344 40 0 ADABRO [NH3+][C@@H](CF)C1CCCCC1 107116550 343740510 /nfs/dbraw/zinc/74/05/10/343740510.db2.gz JLBKEIHWKXTKKG-QMMMGPOBSA-N 1 0 145.221 1.864 40 0 ADABRO [NH3+][C@H](CF)C1CCCCC1 107116548 343740531 /nfs/dbraw/zinc/74/05/31/343740531.db2.gz JLBKEIHWKXTKKG-MRVPVSSYSA-N 1 0 145.221 1.864 40 0 ADABRO CC1(C[NH3+])CCSCC1 107116722 343740597 /nfs/dbraw/zinc/74/05/97/343740597.db2.gz FGZMGDHKFMIWJC-UHFFFAOYSA-N 1 0 145.271 1.478 40 0 ADABRO Cc1cccc(C2C[NH2+]C2)c1C 107120053 343741533 /nfs/dbraw/zinc/74/15/33/343741533.db2.gz BVUJPGHRCCCLLV-UHFFFAOYSA-N 1 0 161.248 1.990 40 0 ADABRO c1ncc([C@@H]2CCCC[NH2+]C2)cn1 107125998 343742486 /nfs/dbraw/zinc/74/24/86/343742486.db2.gz ZIIHPDUNDZYTNN-SECBINFHSA-N 1 0 177.251 1.334 40 0 ADABRO c1ncc([C@H]2CCCC[NH2+]C2)cn1 107126000 343742520 /nfs/dbraw/zinc/74/25/20/343742520.db2.gz ZIIHPDUNDZYTNN-VIFPVBQESA-N 1 0 177.251 1.334 40 0 ADABRO CC(C)n1cc([C@H]2CCC[NH2+]2)cn1 107168015 343745899 /nfs/dbraw/zinc/74/58/99/343745899.db2.gz MUYFZWWLQICGQB-SNVBAGLBSA-N 1 0 179.267 1.889 40 0 ADABRO C[C@H]([NH3+])c1cncc2c1CCCC2 107165363 343746031 /nfs/dbraw/zinc/74/60/31/343746031.db2.gz MOLAICSPJRNHII-QMMMGPOBSA-N 1 0 176.263 1.980 40 0 ADABRO C[C@@H]([NH3+])c1cncc2c1CCCC2 107165365 343746140 /nfs/dbraw/zinc/74/61/40/343746140.db2.gz MOLAICSPJRNHII-MRVPVSSYSA-N 1 0 176.263 1.980 40 0 ADABRO Cc1nc([C@H]([NH3+])C(C)C)cc(=O)[nH]1 107228553 343747835 /nfs/dbraw/zinc/74/78/35/343747835.db2.gz SEPAPLKROVRFBA-SECBINFHSA-N 1 0 181.239 1.146 40 0 ADABRO CC(C)(C)[C@]1(F)CC[NH2+]C1 107273968 343748370 /nfs/dbraw/zinc/74/83/70/343748370.db2.gz SWPAWIALQZBXCR-QMMMGPOBSA-N 1 0 145.221 1.734 40 0 ADABRO [NH3+]Cc1nc(C(F)F)cs1 107267935 343748401 /nfs/dbraw/zinc/74/84/01/343748401.db2.gz RRKZVBBOMZYIKK-UHFFFAOYSA-N 1 0 164.180 1.539 40 0 ADABRO C[C@H]([NH3+])[C@@H]1CCC[C@H](F)C1 107265852 343748518 /nfs/dbraw/zinc/74/85/18/343748518.db2.gz QKIGCPKPUUAJJE-RNJXMRFFSA-N 1 0 145.221 1.862 40 0 ADABRO CC(C)C[C@H]([NH3+])CF 107263091 343748531 /nfs/dbraw/zinc/74/85/31/343748531.db2.gz MORSRJIIKSEDRC-LURJTMIESA-N 1 0 119.183 1.329 40 0 ADABRO CC(F)(F)[C@@H]1CC[NH2+]C1 107272673 343748546 /nfs/dbraw/zinc/74/85/46/343748546.db2.gz HCZBFTRLBDGZJS-RXMQYKEDSA-N 1 0 135.157 1.251 40 0 ADABRO CC(F)(F)[C@H]1CC[NH2+]C1 107272678 343748579 /nfs/dbraw/zinc/74/85/79/343748579.db2.gz HCZBFTRLBDGZJS-YFKPBYRVSA-N 1 0 135.157 1.251 40 0 ADABRO C[C@H]([NH3+])[C@H]1CCC[C@H](F)C1 107265858 343748658 /nfs/dbraw/zinc/74/86/58/343748658.db2.gz QKIGCPKPUUAJJE-FXQIFTODSA-N 1 0 145.221 1.862 40 0 ADABRO CC(C)(C)[C@@]1(F)CC[NH2+]C1 107273970 343748710 /nfs/dbraw/zinc/74/87/10/343748710.db2.gz SWPAWIALQZBXCR-MRVPVSSYSA-N 1 0 145.221 1.734 40 0 ADABRO CCc1[nH+]c(N)c2n1CCCC2 107310024 343748954 /nfs/dbraw/zinc/74/89/54/343748954.db2.gz HXIXFIKGFWVKRO-UHFFFAOYSA-N 1 0 165.240 1.364 40 0 ADABRO CCc1[nH+]c(N)c2ccccn12 107308749 343749059 /nfs/dbraw/zinc/74/90/59/343749059.db2.gz AAIPCBWGNBDCOZ-UHFFFAOYSA-N 1 0 161.208 1.479 40 0 ADABRO Cc1[nH+]c(N)c2n1CCCC2 107309982 343749251 /nfs/dbraw/zinc/74/92/51/343749251.db2.gz LQUBMVOCINALQD-UHFFFAOYSA-N 1 0 151.213 1.110 40 0 ADABRO C1C[NH2+]C[C@@H](CC2COC2)C1 107398886 343749412 /nfs/dbraw/zinc/74/94/12/343749412.db2.gz ZPSOVJPKWSJQGN-MRVPVSSYSA-N 1 0 155.241 1.023 40 0 ADABRO C1CC(CC2COC2)CC[NH2+]1 107398891 343749682 /nfs/dbraw/zinc/74/96/82/343749682.db2.gz RCVDKOWYBCILKF-UHFFFAOYSA-N 1 0 155.241 1.023 40 0 ADABRO CC1(C)C[C@H](C2([NH3+])CC2)CCO1 107404792 343749752 /nfs/dbraw/zinc/74/97/52/343749752.db2.gz ZEYSEQOXPCMRMT-MRVPVSSYSA-N 1 0 169.268 1.683 40 0 in-vitro ADABRO C1C[NH2+]C[C@H](CC2COC2)C1 107398889 343749764 /nfs/dbraw/zinc/74/97/64/343749764.db2.gz ZPSOVJPKWSJQGN-QMMMGPOBSA-N 1 0 155.241 1.023 40 0 ADABRO C[C@H]([NH3+])Cc1cccc2c1OCC2 107336502 343749799 /nfs/dbraw/zinc/74/97/99/343749799.db2.gz FVHLRYWNSYCTAK-QMMMGPOBSA-N 1 0 177.247 1.511 40 0 in-vitro ADABRO CC1(C)C[C@@H](C2([NH3+])CC2)CCO1 107404794 343749827 /nfs/dbraw/zinc/74/98/27/343749827.db2.gz ZEYSEQOXPCMRMT-QMMMGPOBSA-N 1 0 169.268 1.683 40 0 in-vitro ADABRO COC(=O)[C@H]1CC[NH2+][C@@H]2CCCC[C@H]12 107464543 343749967 /nfs/dbraw/zinc/74/99/67/343749967.db2.gz MUBUWGGNNPTNRI-KXUCPTDWSA-N 1 0 197.278 1.328 40 0 ADABRO C[NH+](C)[C@@H](CCO)c1cccs1 107594881 343750162 /nfs/dbraw/zinc/75/01/62/343750162.db2.gz AGSJSDUFVNEGAJ-QMMMGPOBSA-N 1 0 185.292 1.733 40 0 ADABRO c1cnc2nc([C@@H]3CCC[NH2+]3)cn2c1 108267801 343750403 /nfs/dbraw/zinc/75/04/03/343750403.db2.gz RBBXPWSIQYRFLE-QMMMGPOBSA-N 1 0 188.234 1.154 40 0 ADABRO c1cnc2nc([C@H]3CCC[NH2+]3)cn2c1 108267803 343750751 /nfs/dbraw/zinc/75/07/51/343750751.db2.gz RBBXPWSIQYRFLE-MRVPVSSYSA-N 1 0 188.234 1.154 40 0 ADABRO CCC[N@H+](C)C[C@@H]([NH3+])[C@H](C)CC 108272262 343751201 /nfs/dbraw/zinc/75/12/01/343751201.db2.gz YNNRXZCAYJTLGE-NXEZZACHSA-N 1 0 172.316 1.702 40 0 ADABRO CCC[N@H+](C)C[C@H]([NH3+])[C@H](C)CC 108272258 343751257 /nfs/dbraw/zinc/75/12/57/343751257.db2.gz YNNRXZCAYJTLGE-ZJUUUORDSA-N 1 0 172.316 1.702 40 0 ADABRO C[C@]1(C2CCC2)C[NH2+]CCO1 108283279 343751278 /nfs/dbraw/zinc/75/12/78/343751278.db2.gz RBVVMHWUMNIELH-SECBINFHSA-N 1 0 155.241 1.165 40 0 ADABRO C[C@@]1(C2CCC2)C[NH2+]CCO1 108283283 343751296 /nfs/dbraw/zinc/75/12/96/343751296.db2.gz RBVVMHWUMNIELH-VIFPVBQESA-N 1 0 155.241 1.165 40 0 ADABRO C[C@H]1CNCC2(CCCCC2)[NH2+]1 108287301 343751767 /nfs/dbraw/zinc/75/17/67/343751767.db2.gz OAHGHMVRSMPHJC-VIFPVBQESA-N 1 0 168.284 1.271 40 0 ADABRO COC(=O)[C@@]12CCC[C@@]([NH3+])(CC1)C2 108295796 343751966 /nfs/dbraw/zinc/75/19/66/343751966.db2.gz QMFMSAHRXOTOMT-VHSXEESVSA-N 1 0 183.251 1.211 40 0 ADABRO CC1(C)[C@]2(C)CC[C@@]1(C[NH3+])C[C@H]2O 109275259 343753421 /nfs/dbraw/zinc/75/34/21/343753421.db2.gz KJMZGUQLZFNQKK-IEBDPFPHSA-N 1 0 183.295 1.522 40 0 ADABRO CCCCC[NH2+]Cc1ccn(C)n1 112337705 343754570 /nfs/dbraw/zinc/75/45/70/343754570.db2.gz ICGXMYYIUSNCDG-UHFFFAOYSA-N 1 0 181.283 1.700 40 0 ADABRO Cc1cc(CC2CC[NH2+]CC2)ccn1 111854622 343754816 /nfs/dbraw/zinc/75/48/16/343754816.db2.gz ZUQKAEOSOAADKN-UHFFFAOYSA-N 1 0 190.290 1.932 40 0 ADABRO Cc1ncccc1OC1CC[NH2+]CC1 113043587 343756532 /nfs/dbraw/zinc/75/65/32/343756532.db2.gz YSRXVYOLINGXBB-UHFFFAOYSA-N 1 0 192.262 1.521 40 0 ADABRO CC[n+]1ccc(C(C)=O)cc1 113202023 343757259 /nfs/dbraw/zinc/75/72/59/343757259.db2.gz IHZNOMOMJUUPAD-UHFFFAOYSA-N 1 0 150.201 1.197 40 0 ADABRO Cc1ccc(C2C[NH2+]C2)cn1 113406747 343758780 /nfs/dbraw/zinc/75/87/80/343758780.db2.gz IYGUMRKABSJDDV-UHFFFAOYSA-N 1 0 148.209 1.077 40 0 ADABRO CC[n+]1ccccc1C(C)=O 113496818 343759197 /nfs/dbraw/zinc/75/91/97/343759197.db2.gz YZSDROLMCROXEG-UHFFFAOYSA-N 1 0 150.201 1.197 40 0 ADABRO CN1C[C@H]([NH3+])[C@H](c2cccc(F)c2)C1 114029870 343761430 /nfs/dbraw/zinc/76/14/30/343761430.db2.gz ZHLDVCKYPVWQCG-QWRGUYRKSA-N 1 0 194.253 1.182 40 0 ADABRO CC(C)[C@H]1C[C@@H](O)C[N@@H+]1C(C)C 114786089 343764032 /nfs/dbraw/zinc/76/40/32/343764032.db2.gz XMQSOLRICQRFBB-NXEZZACHSA-N 1 0 171.284 1.486 40 0 ADABRO CC(C)[C@H]1C[C@H](O)C[N@@H+]1C(C)C 114786093 343764287 /nfs/dbraw/zinc/76/42/87/343764287.db2.gz XMQSOLRICQRFBB-VHSXEESVSA-N 1 0 171.284 1.486 40 0 ADABRO CC(C)[C@@H]1C[C@@H](O)C[N@@H+]1C(C)C 114786087 343764292 /nfs/dbraw/zinc/76/42/92/343764292.db2.gz XMQSOLRICQRFBB-ZJUUUORDSA-N 1 0 171.284 1.486 40 0 ADABRO CC(C)[C@@H]1C[C@H](O)C[N@@H+]1C(C)C 114786091 343764465 /nfs/dbraw/zinc/76/44/65/343764465.db2.gz XMQSOLRICQRFBB-UWVGGRQHSA-N 1 0 171.284 1.486 40 0 ADABRO CC(C)(O)CC1CC[NH2+]CC1 115673468 343767217 /nfs/dbraw/zinc/76/72/17/343767217.db2.gz IVCYLVJSNXDJNW-UHFFFAOYSA-N 1 0 157.257 1.147 40 0 ADABRO Cc1[nH+]c(N)cc2c1CCCC2 117672557 343773313 /nfs/dbraw/zinc/77/33/13/343773313.db2.gz AOKAOZYQURDTNW-UHFFFAOYSA-N 1 0 162.236 1.851 40 0 ADABRO CC1(C)[NH2+]CCc2cc(N)ccc21 117630949 343773446 /nfs/dbraw/zinc/77/34/46/343773446.db2.gz ZDVLGTHNDZILQP-UHFFFAOYSA-N 1 0 176.263 1.650 40 0 ADABRO C1=CNc2c[nH+]ccc2N1 118164926 343774820 /nfs/dbraw/zinc/77/48/20/343774820.db2.gz WFZUCHJKEPTFCL-UHFFFAOYSA-N 1 0 133.154 1.390 40 0 ADABRO CC1(Oc2ccccc2)C[NH2+]C1 118444939 343775339 /nfs/dbraw/zinc/77/53/39/343775339.db2.gz SEASLKDHHRYCGI-UHFFFAOYSA-N 1 0 163.220 1.427 40 0 ADABRO CC(=O)Oc1cccc2c1CC[NH2+]C2 118442462 343775363 /nfs/dbraw/zinc/77/53/63/343775363.db2.gz OZVQIIXCKTZYTM-UHFFFAOYSA-N 1 0 191.230 1.258 40 0 ADABRO O[C@@H]1CCC[N@H+](Cc2ccoc2)C1 124025042 343785877 /nfs/dbraw/zinc/78/58/77/343785877.db2.gz VNFBLGMIEDYUNG-SNVBAGLBSA-N 1 0 181.235 1.236 40 0 ADABRO O[C@H]1CCC[N@H+](Cc2ccoc2)C1 124024755 343785955 /nfs/dbraw/zinc/78/59/55/343785955.db2.gz VNFBLGMIEDYUNG-JTQLQIEISA-N 1 0 181.235 1.236 40 0 ADABRO CCCC[C@H]1C[NH2+]CCC1=O 125872309 343792783 /nfs/dbraw/zinc/79/27/83/343792783.db2.gz RIWKSZTVWUZLPQ-QMMMGPOBSA-N 1 0 155.241 1.355 40 0 ADABRO CCCC[NH2+]Cc1cn(C)nc1C 125914286 343792802 /nfs/dbraw/zinc/79/28/02/343792802.db2.gz LQXSPECKSYNRKT-UHFFFAOYSA-N 1 0 181.283 1.618 40 0 ADABRO Cc1nn(C)cc1C[NH2+]CCC(C)C 125919032 343792977 /nfs/dbraw/zinc/79/29/77/343792977.db2.gz GPEBZLSENXMDFF-UHFFFAOYSA-N 1 0 195.310 1.864 40 0 ADABRO CCn1cc2c(n1)[C@@H]([NH3+])CCC2 129454606 343850530 /nfs/dbraw/zinc/85/05/30/343850530.db2.gz XSEMAZDJQQUQJR-QMMMGPOBSA-N 1 0 165.240 1.239 40 0 ADABRO CCn1cc2c(n1)[C@H]([NH3+])CCC2 129454406 343850833 /nfs/dbraw/zinc/85/08/33/343850833.db2.gz XSEMAZDJQQUQJR-MRVPVSSYSA-N 1 0 165.240 1.239 40 0 ADABRO C[C@H](O)C[NH2+]C1[C@H](C)CCC[C@H]1C 131738252 343888364 /nfs/dbraw/zinc/88/83/64/343888364.db2.gz NRZGSKVIFYIODK-BBBLOLIVSA-N 1 0 185.311 1.782 40 0 ADABRO CC[C@H](C)[C@H]([NH3+])CF 132356302 343897465 /nfs/dbraw/zinc/89/74/65/343897465.db2.gz MFIBPMOMUDHBFP-NTSWFWBYSA-N 1 0 119.183 1.329 40 0 ADABRO Fc1cnccc1C1CC[NH2+]CC1 132951502 343908134 /nfs/dbraw/zinc/90/81/34/343908134.db2.gz RDSXFFRUTHQHHE-UHFFFAOYSA-N 1 0 180.226 1.688 40 0 ADABRO C[C@H](CO)[NH2+][C@@H]1CCCC[C@H]1C 135052765 343953759 /nfs/dbraw/zinc/95/37/59/343953759.db2.gz XAGALJKGCCQGIL-OPRDCNLKSA-N 1 0 171.284 1.536 40 0 ADABRO C[C@H](CO)[NH2+][C@H]1CCCC[C@H]1C 135052743 343953771 /nfs/dbraw/zinc/95/37/71/343953771.db2.gz XAGALJKGCCQGIL-BBBLOLIVSA-N 1 0 171.284 1.536 40 0 ADABRO C[C@H](CO)[NH2+]C1[C@H](C)CCC[C@H]1C 135075064 343954199 /nfs/dbraw/zinc/95/41/99/343954199.db2.gz VFJNRBAQAJDJJI-OPRDCNLKSA-N 1 0 185.311 1.782 40 0 ADABRO C[NH+](C)[C@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C 137544101 343986224 /nfs/dbraw/zinc/98/62/24/343986224.db2.gz ZDEYHASQASZDRQ-KLBPJQLPSA-N 1 0 197.322 1.734 40 0 in-vitro ADABRO Cc1cccc(CN2CCOCC2)n1 138095519 343988153 /nfs/dbraw/zinc/98/81/53/343988153.db2.gz XQNQGAHLSZENHO-UHFFFAOYSA-N 1 0 192.262 1.222 40 0 ADABRO C[C@H](c1ccccc1)[N@@H+]1CC[C@@H]1CO 138195920 343988477 /nfs/dbraw/zinc/98/84/77/343988477.db2.gz SGRAGOJBNDVNBV-ZYHUDNBSSA-N 1 0 191.274 1.814 40 0 ADABRO C[NH+](C)[C@@H]1[C@H]2CC[C@@](C)([C@H]1[NH3+])C2(C)C 138907823 343991612 /nfs/dbraw/zinc/99/16/12/343991612.db2.gz OUZQMGJXQSDLJO-SVDPJWKOSA-N 1 0 196.338 1.700 40 0 ADABRO CNC(=O)[C@H]([NH3+])CC1CCCCC1 140662349 344001061 /nfs/dbraw/zinc/00/10/61/344001061.db2.gz XCFBACFYVCYJCG-SECBINFHSA-N 1 0 184.283 1.030 40 0 ADABRO CNC(=O)[C@@H]([NH3+])CC1CCCCC1 140662499 344001140 /nfs/dbraw/zinc/00/11/40/344001140.db2.gz XCFBACFYVCYJCG-VIFPVBQESA-N 1 0 184.283 1.030 40 0 ADABRO CC(C)C1(C(C)C)C[NH2+]CCO1 140981629 344003183 /nfs/dbraw/zinc/00/31/83/344003183.db2.gz GOKLENHHMBXZNP-UHFFFAOYSA-N 1 0 171.284 1.657 40 0 ADABRO C[N@@H+]1CCC[C@H](C(=O)C(F)(F)F)C1 141272326 344004617 /nfs/dbraw/zinc/00/46/17/344004617.db2.gz OWTJFLQKIYKAFD-LURJTMIESA-N 1 0 195.184 1.460 40 0 ADABRO C[N@@H+]1CCC[C@@H](C(=O)C(F)(F)F)C1 141272530 344004672 /nfs/dbraw/zinc/00/46/72/344004672.db2.gz OWTJFLQKIYKAFD-ZCFIWIBFSA-N 1 0 195.184 1.460 40 0 ADABRO C[N@H+]1C[C@H](c2ccccc2)[C@@H](CO)C1 141656831 344007270 /nfs/dbraw/zinc/00/72/70/344007270.db2.gz ZXWDDDMKEUPKIW-VXGBXAGGSA-N 1 0 191.274 1.324 40 0 ADABRO Cc1ccc([C@H]2CC[C@@H](CO)[NH2+]2)cc1 143844856 344022629 /nfs/dbraw/zinc/02/26/29/344022629.db2.gz VFNUCTFIJUMCFE-NWDGAFQWSA-N 1 0 191.274 1.780 40 0 ADABRO C[C@](O)(C1CC[NH2+]CC1)C1CC1 144759450 344029338 /nfs/dbraw/zinc/02/93/38/344029338.db2.gz PDPPBHUGAKFQEV-SNVBAGLBSA-N 1 0 169.268 1.147 40 0 ADABRO C[C@@](O)(C1CC[NH2+]CC1)C1CC1 144759651 344029377 /nfs/dbraw/zinc/02/93/77/344029377.db2.gz PDPPBHUGAKFQEV-JTQLQIEISA-N 1 0 169.268 1.147 40 0 ADABRO [NH3+][C@H]1C[C@@H]2CCC[C@H]1C2 144938228 344030363 /nfs/dbraw/zinc/03/03/63/344030363.db2.gz BGBAVYALYDGPOF-CSMHCCOUSA-N 1 0 125.215 1.524 40 0 ADABRO [NH3+]CC12CCCC(C1)C2 145297266 344032413 /nfs/dbraw/zinc/03/24/13/344032413.db2.gz DXBISKYXMDWPQW-UHFFFAOYSA-N 1 0 125.215 1.525 40 0 ADABRO FC1(F)CCNCC1(F)F 145862285 344036462 /nfs/dbraw/zinc/03/64/62/344036462.db2.gz IMZJCMZEADLXAR-UHFFFAOYSA-N 1 0 157.110 1.250 40 0 ADABRO C[C@]1(F)CCC[C@H]1[NH3+] 146057102 344038298 /nfs/dbraw/zinc/03/82/98/344038298.db2.gz LCQSVRYKPJHWSX-RITPCOANSA-N 1 0 117.167 1.226 40 0 ADABRO CC1(C)CC2(C[NH2+]C2)C1 146277848 344040111 /nfs/dbraw/zinc/04/01/11/344040111.db2.gz FRRNNGLWUZAGSL-UHFFFAOYSA-N 1 0 125.215 1.396 40 0 ADABRO C[NH2+]CC[C@@H](CCO)c1ccccc1 146463483 344040743 /nfs/dbraw/zinc/04/07/43/344040743.db2.gz NAANBDWITQKABF-LBPRGKRZSA-N 1 0 193.290 1.762 40 0 ADABRO CN(N)c1[nH+]ccc2ccccc12 146624583 344041385 /nfs/dbraw/zinc/04/13/85/344041385.db2.gz WKEIHPKIRLYFKW-UHFFFAOYSA-N 1 0 173.219 1.545 40 0 ADABRO C[C@H]1c2cc[nH]c2CC[N@H+]1C 147186816 344043073 /nfs/dbraw/zinc/04/30/73/344043073.db2.gz 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C[C@@H]1CCCC[C@H]1[NH2+]CCCO 8534362 351356277 /nfs/dbraw/zinc/35/62/77/351356277.db2.gz HQXHFLFEEPSHPN-NXEZZACHSA-N 1 0 171.284 1.537 40 0 ADABRO C[C@@H]1CCC[C@@H]([NH2+]CCCO)C1 8534391 351356316 /nfs/dbraw/zinc/35/63/16/351356316.db2.gz OIVIRUKDLJZHAU-NXEZZACHSA-N 1 0 171.284 1.537 40 0 ADABRO C[C@@H]1CCC[C@H]([NH2+]CCCO)C1 8534375 351356428 /nfs/dbraw/zinc/35/64/28/351356428.db2.gz OIVIRUKDLJZHAU-ZJUUUORDSA-N 1 0 171.284 1.537 40 0 ADABRO C[C@@H]1CCCC[C@@H]1[NH2+]CCCO 8534350 351356492 /nfs/dbraw/zinc/35/64/92/351356492.db2.gz HQXHFLFEEPSHPN-ZJUUUORDSA-N 1 0 171.284 1.537 40 0 ADABRO CC(C)C[NH2+][C@H](CO)CC(C)C 8764154 351358557 /nfs/dbraw/zinc/35/85/57/351358557.db2.gz SYKWOYTWHCPAKZ-JTQLQIEISA-N 1 0 173.300 1.639 40 0 ADABRO CCOc1cccc(CCC[NH3+])c1 8728866 351358669 /nfs/dbraw/zinc/35/86/69/351358669.db2.gz JUPFPMFGMFERHU-UHFFFAOYSA-N 1 0 179.263 1.977 40 0 ADABRO CC(C)C[NH2+][C@@H](CO)CC(C)C 8764155 351358705 /nfs/dbraw/zinc/35/87/05/351358705.db2.gz SYKWOYTWHCPAKZ-SNVBAGLBSA-N 1 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/nfs/dbraw/zinc/36/35/60/351363560.db2.gz CGPFEPGLMSJJPP-ZJUUUORDSA-N 1 0 198.310 1.372 40 0 ADABRO C[C@@H]1N[C@@H]2CCCC[C@@H]2[NH2+][C@H]1C 19358994 351389596 /nfs/dbraw/zinc/38/95/96/351389596.db2.gz SBOGBSKNJDDBGA-AATLWQCWSA-N 1 0 168.284 1.267 40 0 ADABRO c1cnn(CCC[C@H]2CCC[NH2+]2)c1 12398544 351365249 /nfs/dbraw/zinc/36/52/49/351365249.db2.gz YHZHSKLHRHWZRV-SNVBAGLBSA-N 1 0 179.267 1.415 40 0 ADABRO c1cnn(CCC[C@@H]2CCC[NH2+]2)c1 12398546 351365761 /nfs/dbraw/zinc/36/57/61/351365761.db2.gz YHZHSKLHRHWZRV-JTQLQIEISA-N 1 0 179.267 1.415 40 0 ADABRO O=c1ccc([C@@H]2CCC[NH2+]2)c[nH]1 13508191 351368519 /nfs/dbraw/zinc/36/85/19/351368519.db2.gz CELSHJKHNJIAAJ-QMMMGPOBSA-N 1 0 164.208 1.212 40 0 ADABRO C[C@@H]1Cc2[nH]ccc2C[NH2+]1 18562972 351386879 /nfs/dbraw/zinc/38/68/79/351386879.db2.gz QKLGNTNFUIBIOO-ZCFIWIBFSA-N 1 0 136.198 1.049 40 0 ADABRO c1snnc1[C@H]1CCC[NH2+]C1 19292166 351388732 /nfs/dbraw/zinc/38/87/32/351388732.db2.gz IKNXFXGSBOVSBW-LURJTMIESA-N 1 0 169.253 1.005 40 0 ADABRO c1snnc1[C@@H]1CCC[NH2+]C1 19292168 351388741 /nfs/dbraw/zinc/38/87/41/351388741.db2.gz IKNXFXGSBOVSBW-ZCFIWIBFSA-N 1 0 169.253 1.005 40 0 ADABRO C[C@@H](OCC[NH3+])c1ccccc1 19387856 351389561 /nfs/dbraw/zinc/38/95/61/351389561.db2.gz NPQNWCZDYSKLNB-SECBINFHSA-N 1 0 165.236 1.723 40 0 ADABRO C[C@@H]1CCC[C@H](C(=O)N2CCCC2)[NH2+]1 19505302 351390750 /nfs/dbraw/zinc/39/07/50/351390750.db2.gz UOXDXTNNHXINBK-NXEZZACHSA-N 1 0 196.294 1.139 40 0 ADABRO CC(C)CNC(=O)[C@H]([NH3+])CC(C)C 19502662 351390832 /nfs/dbraw/zinc/39/08/32/351390832.db2.gz JMBZJQGJPBBLGF-SECBINFHSA-N 1 0 186.299 1.132 40 0 ADABRO C[C@@H]1CCC[C@@H](C(=O)N2CCCC2)[NH2+]1 19505300 351390854 /nfs/dbraw/zinc/39/08/54/351390854.db2.gz UOXDXTNNHXINBK-ZJUUUORDSA-N 1 0 196.294 1.139 40 0 ADABRO CC[C@@H](C)NC(=O)[C@H]([NH3+])CC(C)C 19442579 351391036 /nfs/dbraw/zinc/39/10/36/351391036.db2.gz XHWKZJXLLJUJJJ-RKDXNWHRSA-N 1 0 186.299 1.275 40 0 ADABRO CCOc1ccccc1OCC(N)=[NH2+] 19470709 351391170 /nfs/dbraw/zinc/39/11/70/351391170.db2.gz 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351393082 /nfs/dbraw/zinc/39/30/82/351393082.db2.gz HFBZXPHDYCZUPL-VIFPVBQESA-N 1 0 183.226 1.596 40 0 ADABRO CC(C)([NH3+])[C@@H](O)c1ccc(O)cc1 19684293 351393125 /nfs/dbraw/zinc/39/31/25/351393125.db2.gz BYBSJBLNFKKUEJ-VIFPVBQESA-N 1 0 181.235 1.163 40 0 ADABRO CC(C)([NH3+])[C@H](O)c1ccco1 19684167 351393145 /nfs/dbraw/zinc/39/31/45/351393145.db2.gz ZAYCXKIKZFVFEY-SSDOTTSWSA-N 1 0 155.197 1.050 40 0 ADABRO c1cnc(C[C@@H]2CCC[NH2+]C2)cn1 19686771 351393192 /nfs/dbraw/zinc/39/31/92/351393192.db2.gz ZSDVXCVTLVTWAD-VIFPVBQESA-N 1 0 177.251 1.019 40 0 ADABRO CC(C)([NH3+])[C@H](O)c1cccs1 19684171 351393233 /nfs/dbraw/zinc/39/32/33/351393233.db2.gz KRLXTMCPNUFGHI-SSDOTTSWSA-N 1 0 171.265 1.519 40 0 ADABRO CC(C)([NH3+])[C@H](O)c1ccc(O)cc1 19684295 351393267 /nfs/dbraw/zinc/39/32/67/351393267.db2.gz BYBSJBLNFKKUEJ-SECBINFHSA-N 1 0 181.235 1.163 40 0 ADABRO CC(C)([NH3+])[C@H](O)c1ccccc1F 19684199 351393276 /nfs/dbraw/zinc/39/32/76/351393276.db2.gz HFBZXPHDYCZUPL-SECBINFHSA-N 1 0 183.226 1.596 40 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YRWYLCWNNYJYSW-GHMZBOCLSA-N 1 0 184.327 1.859 40 0 ADABRO CC(C)CC[NH2+]Cc1cnn(C)c1 20075078 351400102 /nfs/dbraw/zinc/40/01/02/351400102.db2.gz OMJODYRXPVKZPZ-UHFFFAOYSA-N 1 0 181.283 1.556 40 0 ADABRO CC[C@@H](C)C[NH2+]C[C@H]1CCCO1 20092477 351400124 /nfs/dbraw/zinc/40/01/24/351400124.db2.gz FHDZLCDQSGBNII-NXEZZACHSA-N 1 0 171.284 1.801 40 0 ADABRO CC[C@@H](C)C[NH2+]C[C@@H]1CCCO1 20092473 351400189 /nfs/dbraw/zinc/40/01/89/351400189.db2.gz FHDZLCDQSGBNII-ZJUUUORDSA-N 1 0 171.284 1.801 40 0 ADABRO OCCC[NH2+]CC1CCCCC1 20187839 351401243 /nfs/dbraw/zinc/40/12/43/351401243.db2.gz ZAPLPWPMTZBHPD-UHFFFAOYSA-N 1 0 171.284 1.539 40 0 ADABRO OCCC[NH2+]CCc1ccccc1 20187830 351401347 /nfs/dbraw/zinc/40/13/47/351401347.db2.gz CNZSVSTXCYKTOQ-UHFFFAOYSA-N 1 0 179.263 1.201 40 0 ADABRO c1cc(C[NH2+][C@@H]2CCSC2)ccn1 20139698 351401584 /nfs/dbraw/zinc/40/15/84/351401584.db2.gz NTJUVUCIZWYBDC-SNVBAGLBSA-N 1 0 194.303 1.677 40 0 ADABRO C[C@@H]1CCC[C@@H](C)C1[NH2+]CCCO 20187815 351401830 /nfs/dbraw/zinc/40/18/30/351401830.db2.gz CQIXLENIUKEYSY-NXEZZACHSA-N 1 0 185.311 1.783 40 0 ADABRO c1cc(C[NH2+][C@H]2CCSC2)ccn1 20139700 351401847 /nfs/dbraw/zinc/40/18/47/351401847.db2.gz NTJUVUCIZWYBDC-JTQLQIEISA-N 1 0 194.303 1.677 40 0 ADABRO CC[C@@H](C)[N@@H+]1CCCNCC1 20217253 351402520 /nfs/dbraw/zinc/40/25/20/351402520.db2.gz FIKBQAGYCBMCAW-SECBINFHSA-N 1 0 156.273 1.080 40 0 ADABRO CC[C@@H](C)[C@@H]([NH3+])C(=O)C(F)(F)F 20285520 351403777 /nfs/dbraw/zinc/40/37/77/351403777.db2.gz RTWZGHLDMLCPBU-RFZPGFLSSA-N 1 0 183.173 1.491 40 0 ADABRO CC(C)C[C@@H]([NH3+])C(=O)C(F)(F)F 20285485 351403914 /nfs/dbraw/zinc/40/39/14/351403914.db2.gz NCFDPYIGPNZWPD-RXMQYKEDSA-N 1 0 183.173 1.491 40 0 ADABRO CC(C)C[C@H]([NH3+])C(=O)C(F)(F)F 20285489 351403991 /nfs/dbraw/zinc/40/39/91/351403991.db2.gz NCFDPYIGPNZWPD-YFKPBYRVSA-N 1 0 183.173 1.491 40 0 ADABRO CC[C@@H](C)[C@H]([NH3+])C(=O)C(F)(F)F 20285527 351404264 /nfs/dbraw/zinc/40/42/64/351404264.db2.gz RTWZGHLDMLCPBU-UHNVWZDZSA-N 1 0 183.173 1.491 40 0 ADABRO CCOc1cccc2c1OCC[NH2+]C2 20441481 351405258 /nfs/dbraw/zinc/40/52/58/351405258.db2.gz NYLULYMPHJAUKB-UHFFFAOYSA-N 1 0 193.246 1.567 40 0 ADABRO c1ccc(C[NH2+]C2CCOCC2)nc1 20534334 351406052 /nfs/dbraw/zinc/40/60/52/351406052.db2.gz GEBBFAMFSRNNQG-UHFFFAOYSA-N 1 0 192.262 1.350 40 0 in-vitro ADABRO CC(C)CNC(=O)C[C@H]1CCCC[NH2+]1 20597470 351407708 /nfs/dbraw/zinc/40/77/08/351407708.db2.gz DVUHZDDWKGPJJK-SNVBAGLBSA-N 1 0 198.310 1.291 40 0 ADABRO CC(C)CNC(=O)C[C@@H]1CCCC[NH2+]1 20597469 351407850 /nfs/dbraw/zinc/40/78/50/351407850.db2.gz DVUHZDDWKGPJJK-JTQLQIEISA-N 1 0 198.310 1.291 40 0 ADABRO C[C@@H]1C[N@@H+](C2CCCCC2)CCN1 22028360 351410669 /nfs/dbraw/zinc/41/06/69/351410669.db2.gz NZVWAQIJRNKNOB-SNVBAGLBSA-N 1 0 182.311 1.613 40 0 in-vitro ADABRO c1cc([C@H]2CCC[NH2+]2)co1 22008300 351410771 /nfs/dbraw/zinc/41/07/71/351410771.db2.gz SOXFRHPXNDULKD-MRVPVSSYSA-N 1 0 137.182 1.704 40 0 ADABRO c1cc([C@@H]2CCC[NH2+]2)co1 22008305 351410805 /nfs/dbraw/zinc/41/08/05/351410805.db2.gz SOXFRHPXNDULKD-QMMMGPOBSA-N 1 0 137.182 1.704 40 0 ADABRO C[C@@H]1CNCC[N@@H+]1C1CCCCC1 22028365 351411183 /nfs/dbraw/zinc/41/11/83/351411183.db2.gz IINAXHUSBGJNTC-SNVBAGLBSA-N 1 0 182.311 1.613 40 0 in-vitro ADABRO CC[C@@H](C(=O)OC)[NH+]1CCCCC1 22123173 351411956 /nfs/dbraw/zinc/41/19/56/351411956.db2.gz KWEMNZJZFGSVRN-VIFPVBQESA-N 1 0 185.267 1.424 40 0 ADABRO CC[C@@H](C(=O)OC)[NH+]1CCC(C)CC1 22123196 351411980 /nfs/dbraw/zinc/41/19/80/351411980.db2.gz NUHAWOWYDRUVBR-JTQLQIEISA-N 1 0 199.294 1.670 40 0 ADABRO CC[C@@H](C(=O)OC)[N@@H+]1CCCC[C@@H]1C 22123180 351412030 /nfs/dbraw/zinc/41/20/30/351412030.db2.gz GVYZNXQWLOUPDX-UWVGGRQHSA-N 1 0 199.294 1.812 40 0 ADABRO CC[C@@H](C(=O)OC)[NH+]1CCCC1 22123165 351412118 /nfs/dbraw/zinc/41/21/18/351412118.db2.gz CTMBTXLXNVKFDU-QMMMGPOBSA-N 1 0 171.240 1.034 40 0 ADABRO CC[C@@H](C(=O)OC)[NH+]1CCCCCC1 22123266 351412205 /nfs/dbraw/zinc/41/22/05/351412205.db2.gz KFSCIONNGVMGFN-JTQLQIEISA-N 1 0 199.294 1.814 40 0 ADABRO CC[C@@H](C(=O)OC)[N@@H+]1CCC[C@@H](C)C1 22123188 351412633 /nfs/dbraw/zinc/41/26/33/351412633.db2.gz IWMBTNCPWCTFMF-ZJUUUORDSA-N 1 0 199.294 1.670 40 0 ADABRO CC(C)CC[N@@H+]1CCCNCC1 22165931 351412731 /nfs/dbraw/zinc/41/27/31/351412731.db2.gz XYAGVTCTZXLVQH-UHFFFAOYSA-N 1 0 170.300 1.328 40 0 ADABRO C[C@@H]1[NH2+][C@H]2CCCC[C@H]2N[C@@H]1C 22579089 351413529 /nfs/dbraw/zinc/41/35/29/351413529.db2.gz SBOGBSKNJDDBGA-YNFQOJQRSA-N 1 0 168.284 1.267 40 0 ADABRO CCO[C@@H]1CCCCC[C@@H]1[NH3+] 23069861 351414573 /nfs/dbraw/zinc/41/45/73/351414573.db2.gz UMQVSWNKTFNAEL-DTWKUNHWSA-N 1 0 157.257 1.683 40 0 ADABRO CCO[C@H]1CCCCC[C@@H]1[NH3+] 23069863 351414808 /nfs/dbraw/zinc/41/48/08/351414808.db2.gz UMQVSWNKTFNAEL-IUCAKERBSA-N 1 0 157.257 1.683 40 0 ADABRO CCO[C@H]1CCCCC[C@H]1[NH3+] 23069866 351414849 /nfs/dbraw/zinc/41/48/49/351414849.db2.gz UMQVSWNKTFNAEL-BDAKNGLRSA-N 1 0 157.257 1.683 40 0 ADABRO C[C@@H]1[NH2+][C@@H]2CCCC[C@@H]2N[C@@H]1C 23478354 351414940 /nfs/dbraw/zinc/41/49/40/351414940.db2.gz SBOGBSKNJDDBGA-FIRGSJFUSA-N 1 0 168.284 1.267 40 0 ADABRO CCO[C@@H]1CCCCC[C@H]1[NH3+] 23069865 351414948 /nfs/dbraw/zinc/41/49/48/351414948.db2.gz UMQVSWNKTFNAEL-RKDXNWHRSA-N 1 0 157.257 1.683 40 0 ADABRO c1cc2c(c[nH+]1)CCCCN2 23670868 351415970 /nfs/dbraw/zinc/41/59/70/351415970.db2.gz FUNKWXDYVOJNKG-UHFFFAOYSA-N 1 0 148.209 1.830 40 0 ADABRO CCOc1ccccc1[C@H]1C[C@@H]1[NH3+] 32006984 351424518 /nfs/dbraw/zinc/42/45/18/351424518.db2.gz RFMFVIFQVFBMHN-ZJUUUORDSA-N 1 0 177.247 1.900 40 0 ADABRO c1nc2ccc3c(c2s1)C[NH2+]CC3 29338958 351422646 /nfs/dbraw/zinc/42/26/46/351422646.db2.gz SOJYQCQXDKHYPT-UHFFFAOYSA-N 1 0 190.271 1.942 40 0 in-vitro ADABRO CCO[C@@H]1OCN(C)CC1(C)C 31719284 351423325 /nfs/dbraw/zinc/42/33/25/351423325.db2.gz AHAPNEWMOITRMZ-MRVPVSSYSA-N 1 0 173.256 1.295 40 0 ADABRO CCO[C@H]1OCN(C)CC1(C)C 31719285 351423493 /nfs/dbraw/zinc/42/34/93/351423493.db2.gz AHAPNEWMOITRMZ-QMMMGPOBSA-N 1 0 173.256 1.295 40 0 ADABRO CCOc1ccccc1[C@@H]1C[C@@H]1[NH3+] 32006982 351424124 /nfs/dbraw/zinc/42/41/24/351424124.db2.gz RFMFVIFQVFBMHN-UWVGGRQHSA-N 1 0 177.247 1.900 40 0 ADABRO CCOc1ccc([C@@H]2C[C@@H]2[NH3+])cc1 32006996 351424403 /nfs/dbraw/zinc/42/44/03/351424403.db2.gz HUSKAVYEEJPUJN-QWRGUYRKSA-N 1 0 177.247 1.900 40 0 ADABRO CCOc1ccccc1[C@@H]1C[C@H]1[NH3+] 32006985 351424435 /nfs/dbraw/zinc/42/44/35/351424435.db2.gz RFMFVIFQVFBMHN-VHSXEESVSA-N 1 0 177.247 1.900 40 0 ADABRO CCOc1ccccc1[C@H]1C[C@H]1[NH3+] 32006987 351424495 /nfs/dbraw/zinc/42/44/95/351424495.db2.gz RFMFVIFQVFBMHN-NXEZZACHSA-N 1 0 177.247 1.900 40 0 ADABRO CCOc1ccc([C@H]2C[C@@H]2[NH3+])cc1 32006997 351424682 /nfs/dbraw/zinc/42/46/82/351424682.db2.gz HUSKAVYEEJPUJN-MNOVXSKESA-N 1 0 177.247 1.900 40 0 ADABRO c1cn2c3c(sc2n1)C[NH2+]CC3 31978799 351424752 /nfs/dbraw/zinc/42/47/52/351424752.db2.gz APIBPPAVBJCEFB-UHFFFAOYSA-N 1 0 179.248 1.042 40 0 ADABRO O[C@]1(c2cccc(Cl)c2)CC[NH2+]C1 33856589 351432247 /nfs/dbraw/zinc/43/22/47/351432247.db2.gz SUKUIJPKDGUVGV-SNVBAGLBSA-N 1 0 197.665 1.521 40 0 ADABRO O[C@@]1(c2cccc(Cl)c2)CC[NH2+]C1 33856587 351432746 /nfs/dbraw/zinc/43/27/46/351432746.db2.gz SUKUIJPKDGUVGV-JTQLQIEISA-N 1 0 197.665 1.521 40 0 ADABRO O[C@@H]1C[NH2+]CC[C@@H]1Cc1ccccc1 34017005 351433303 /nfs/dbraw/zinc/43/33/03/351433303.db2.gz DTNACGVJQYLRDI-VXGBXAGGSA-N 1 0 191.274 1.200 40 0 ADABRO O[C@@H]1CCCC[C@H]1[NH2+]C1CC1 33966048 351434155 /nfs/dbraw/zinc/43/41/55/351434155.db2.gz CFEAMNVUJMQGNK-RKDXNWHRSA-N 1 0 155.241 1.042 40 0 ADABRO Cc1cc[nH+]c(NC2CC2)c1N 34448727 351440490 /nfs/dbraw/zinc/44/04/90/351440490.db2.gz OULWAPQSEVRAPN-UHFFFAOYSA-N 1 0 163.224 1.547 40 0 in-vitro ADABRO OC[C@@H](c1ccccc1)[NH+]1CCCC1 34484672 351441349 /nfs/dbraw/zinc/44/13/49/351441349.db2.gz YQDISZZVFYLYOG-LBPRGKRZSA-N 1 0 191.274 1.816 40 0 in-vitro ADABRO OC[C@H](c1ccccc1)[NH+]1CCCC1 34484671 351441587 /nfs/dbraw/zinc/44/15/87/351441587.db2.gz YQDISZZVFYLYOG-GFCCVEGCSA-N 1 0 191.274 1.816 40 0 in-vitro ADABRO C[C@@H]1CSC[C@H]([NH3+])C1 34463270 351441839 /nfs/dbraw/zinc/44/18/39/351441839.db2.gz PZVXSPKAOCXQEB-NTSWFWBYSA-N 1 0 131.244 1.087 40 0 ADABRO COC(=O)CCC1CCC([NH3+])CC1 34540899 351442336 /nfs/dbraw/zinc/44/23/36/351442336.db2.gz QLOLKQHWOHYGQN-UHFFFAOYSA-N 1 0 185.267 1.457 40 0 ADABRO c1cn(C2CCCC2)cn1 34742327 351444438 /nfs/dbraw/zinc/44/44/38/351444438.db2.gz MRXUDQKHRDLLHV-UHFFFAOYSA-N 1 0 136.198 1.998 40 0 ADABRO c1cc2c(s1)CC[NH2+]CC2 34604205 351444643 /nfs/dbraw/zinc/44/46/43/351444643.db2.gz JUPMBVNRFXPRCB-UHFFFAOYSA-N 1 0 153.250 1.436 40 0 in-vitro ADABRO CC[C@@H](C)[NH2+]C[C@H](C)C(=O)OC 35133475 351447771 /nfs/dbraw/zinc/44/77/71/351447771.db2.gz NXMVSQWKGNGRHO-JGVFFNPUSA-N 1 0 173.256 1.184 40 0 ADABRO CC(C)CC[NH2+]Cc1ccnn1C 35273535 351449450 /nfs/dbraw/zinc/44/94/50/351449450.db2.gz SJOFFSXJROBNTC-UHFFFAOYSA-N 1 0 181.283 1.556 40 0 ADABRO CC(C)C[NH2+]Cc1ccnn1C 35273522 351448987 /nfs/dbraw/zinc/44/89/87/351448987.db2.gz QIPMLCDPYMVVEQ-UHFFFAOYSA-N 1 0 167.256 1.166 40 0 ADABRO CC[C@@H](C(=O)OC)[N@@H+]1CCC[C@H](C)C1 35655754 351451722 /nfs/dbraw/zinc/45/17/22/351451722.db2.gz IWMBTNCPWCTFMF-UWVGGRQHSA-N 1 0 199.294 1.670 40 0 ADABRO CCOc1ccc([C@H](N)C[NH3+])cc1 35677090 351451925 /nfs/dbraw/zinc/45/19/25/351451925.db2.gz XGGMOGYIUIDDGK-SNVBAGLBSA-N 1 0 180.251 1.044 40 0 ADABRO CCOc1ccc([C@@H](N)C[NH3+])cc1 35677091 351452375 /nfs/dbraw/zinc/45/23/75/351452375.db2.gz XGGMOGYIUIDDGK-JTQLQIEISA-N 1 0 180.251 1.044 40 0 ADABRO CC(C)C1=NO[C@](C)(C[NH3+])C1 35655713 351452493 /nfs/dbraw/zinc/45/24/93/351452493.db2.gz HEOVNTXGEFPAKT-QMMMGPOBSA-N 1 0 156.229 1.136 40 0 ADABRO CC(C)(OCC[NH3+])c1ccccc1 36646423 351457620 /nfs/dbraw/zinc/45/76/20/351457620.db2.gz XXRDPIWXDGUWEG-UHFFFAOYSA-N 1 0 179.263 1.897 40 0 ADABRO CC(C)([NH3+])c1noc(C2CC2)n1 36764183 351458841 /nfs/dbraw/zinc/45/88/41/351458841.db2.gz LXAWYWZRBPIVEL-UHFFFAOYSA-N 1 0 167.212 1.141 40 0 ADABRO CCN(CC)[C@@H](C[NH3+])C(F)(F)F 37169435 351463597 /nfs/dbraw/zinc/46/35/97/351463597.db2.gz UEMIOLPBASZCSF-LURJTMIESA-N 1 0 184.205 1.218 40 0 ADABRO C[C@@H]1CCC[C@@H]([NH2+]CC(=O)N(C)C)C1 37114461 351463620 /nfs/dbraw/zinc/46/36/20/351463620.db2.gz NFKIJZRWGYBCKI-NXEZZACHSA-N 1 0 198.310 1.243 40 0 ADABRO CCN(CC)[C@H](C[NH3+])C(F)(F)F 37169436 351463622 /nfs/dbraw/zinc/46/36/22/351463622.db2.gz UEMIOLPBASZCSF-ZCFIWIBFSA-N 1 0 184.205 1.218 40 0 ADABRO C[C@@H]1CCC[C@H]([NH2+]CC(=O)N(C)C)C1 37114459 351463627 /nfs/dbraw/zinc/46/36/27/351463627.db2.gz NFKIJZRWGYBCKI-ZJUUUORDSA-N 1 0 198.310 1.243 40 0 ADABRO CC(C)C[C@@H]([NH3+])C(=O)NCC1CCC1 37180840 351464488 /nfs/dbraw/zinc/46/44/88/351464488.db2.gz RLDICXXILAKRLF-SNVBAGLBSA-N 1 0 198.310 1.276 40 0 ADABRO CC(C)C[C@H]([NH3+])C(=O)NCC1CCC1 37180838 351464619 /nfs/dbraw/zinc/46/46/19/351464619.db2.gz RLDICXXILAKRLF-JTQLQIEISA-N 1 0 198.310 1.276 40 0 ADABRO C[C@@H]1CCCCN1C(=O)C[NH2+]C1CC1 37395031 351467681 /nfs/dbraw/zinc/46/76/81/351467681.db2.gz NJEWLSVUGMRDGB-SECBINFHSA-N 1 0 196.294 1.139 40 0 ADABRO CCCCCNC(=O)C[NH2+]C1CC1 37395102 351467797 /nfs/dbraw/zinc/46/77/97/351467797.db2.gz VQBQZXFKOLNQHU-UHFFFAOYSA-N 1 0 184.283 1.045 40 0 ADABRO COC(=O)[C@](C)([NH3+])CCC(C)C 37459596 351467832 /nfs/dbraw/zinc/46/78/32/351467832.db2.gz ZUMQQCFLQFZKHC-SECBINFHSA-N 1 0 173.256 1.313 40 0 ADABRO CC(C)C[NH2+][C@@H]1CCCC[C@H]1O 37490711 351469730 /nfs/dbraw/zinc/46/97/30/351469730.db2.gz HWGIOARQQAHYGP-NXEZZACHSA-N 1 0 171.284 1.536 40 0 ADABRO CC(C)C[NH2+][C@H]1CCCC[C@H]1O 37490712 351469868 /nfs/dbraw/zinc/46/98/68/351469868.db2.gz HWGIOARQQAHYGP-VHSXEESVSA-N 1 0 171.284 1.536 40 0 ADABRO CC[NH+](CC)[C@H]1CCC[C@H]1O 37489696 351469926 /nfs/dbraw/zinc/46/99/26/351469926.db2.gz JUHYHZCZJBNIJI-DTWKUNHWSA-N 1 0 157.257 1.242 40 0 ADABRO CC(C)C[NH2+][C@H]1CCCC[C@@H]1O 37490710 351469935 /nfs/dbraw/zinc/46/99/35/351469935.db2.gz HWGIOARQQAHYGP-UWVGGRQHSA-N 1 0 171.284 1.536 40 0 ADABRO O[C@@H]1CCCC[C@@H]1[NH2+]C[C@@H]1CCCO1 37490609 351469960 /nfs/dbraw/zinc/46/99/60/351469960.db2.gz KXXWVUBYXIPTNO-GARJFASQSA-N 1 0 199.294 1.059 40 0 ADABRO O[C@@H]1CCCC[C@H]1[NH2+]C[C@@H]1CCCO1 37490607 351470102 /nfs/dbraw/zinc/47/01/02/351470102.db2.gz KXXWVUBYXIPTNO-HBNTYKKESA-N 1 0 199.294 1.059 40 0 ADABRO CC(C)C[NH2+][C@@H]1CCCC[C@@H]1O 37490709 351470169 /nfs/dbraw/zinc/47/01/69/351470169.db2.gz HWGIOARQQAHYGP-ZJUUUORDSA-N 1 0 171.284 1.536 40 0 ADABRO C[C@@H]1CCCC[C@@H]1[NH2+]CC(C)(C)O 37692229 351471208 /nfs/dbraw/zinc/47/12/08/351471208.db2.gz BELJIYOKZPZTHI-ZJUUUORDSA-N 1 0 185.311 1.926 40 0 ADABRO O[C@H]1CCCC[C@@H]1[NH2+]CC1CC1 37690956 351471257 /nfs/dbraw/zinc/47/12/57/351471257.db2.gz WYQMFVJQBQVOHF-UWVGGRQHSA-N 1 0 169.268 1.290 40 0 ADABRO CCOc1ccc(CNCC[NH3+])cc1 37712274 351472069 /nfs/dbraw/zinc/47/20/69/351472069.db2.gz CYSMHWAQWLQBOI-UHFFFAOYSA-N 1 0 194.278 1.134 40 0 ADABRO C[C@@H]1CCCC[C@H]1[NH2+]CC(C)(C)O 37692231 351471791 /nfs/dbraw/zinc/47/17/91/351471791.db2.gz BELJIYOKZPZTHI-NXEZZACHSA-N 1 0 185.311 1.926 40 0 ADABRO C[C@@H]1CCC[C@@H]([NH2+]CC(C)(C)O)C1 37692291 351471967 /nfs/dbraw/zinc/47/19/67/351471967.db2.gz LOFVASGGNOFIJS-NXEZZACHSA-N 1 0 185.311 1.926 40 0 ADABRO C[C@@H]1CCC[C@H]([NH2+]CC(C)(C)O)C1 37692289 351471989 /nfs/dbraw/zinc/47/19/89/351471989.db2.gz LOFVASGGNOFIJS-ZJUUUORDSA-N 1 0 185.311 1.926 40 0 ADABRO CSc1ccc(CNCC[NH3+])cc1 37712640 351472703 /nfs/dbraw/zinc/47/27/03/351472703.db2.gz MJIISDQJUVYEKE-UHFFFAOYSA-N 1 0 196.319 1.457 40 0 ADABRO CC(C)c1ccc(CNCC[NH3+])cc1 37712331 351472803 /nfs/dbraw/zinc/47/28/03/351472803.db2.gz DYYVLYQXIVVKEJ-UHFFFAOYSA-N 1 0 192.306 1.858 40 0 ADABRO Cc1ccc(CNCCC[NH3+])o1 37713132 351473042 /nfs/dbraw/zinc/47/30/42/351473042.db2.gz NJBMGAZRADYWKX-UHFFFAOYSA-N 1 0 168.240 1.026 40 0 ADABRO COc1ccc(C)cc1CNCC[NH3+] 37712807 351473117 /nfs/dbraw/zinc/47/31/17/351473117.db2.gz FZCBZFFHUNGJNI-UHFFFAOYSA-N 1 0 194.278 1.052 40 0 ADABRO CCOc1cccc(CNCC[NH3+])c1 37713056 351473146 /nfs/dbraw/zinc/47/31/46/351473146.db2.gz ABTAVNDDSCDTIS-UHFFFAOYSA-N 1 0 194.278 1.134 40 0 ADABRO CCOc1ccc([C@H](CO)[NH2+]C)cc1 38121324 351479342 /nfs/dbraw/zinc/47/93/42/351479342.db2.gz YZCJXUQCYUPTIL-NSHDSACASA-N 1 0 195.262 1.338 40 0 ADABRO CCOc1ccc([C@@H](CO)[NH2+]C)cc1 38121323 351479513 /nfs/dbraw/zinc/47/95/13/351479513.db2.gz YZCJXUQCYUPTIL-LLVKDONJSA-N 1 0 195.262 1.338 40 0 ADABRO FC1C[C@@H]2CC[C@H](C1)[NH2+]2 38233857 351480074 /nfs/dbraw/zinc/48/00/74/351480074.db2.gz ZINCMMJRJYWZGL-DGUCWDHESA-N 1 0 129.178 1.239 40 0 ADABRO O[C@@H]1CC[N@H+](Cc2ccccc2F)C1 38538685 351481874 /nfs/dbraw/zinc/48/18/74/351481874.db2.gz SSHJXUNSHLAVKH-SNVBAGLBSA-N 1 0 195.237 1.392 40 0 ADABRO O[C@H]1CC[N@H+](Cc2cccc(F)c2)C1 38538835 351481945 /nfs/dbraw/zinc/48/19/45/351481945.db2.gz XJARABCWDAAXPW-NSHDSACASA-N 1 0 195.237 1.392 40 0 ADABRO O[C@H]1CC[N@H+](Cc2ccccc2F)C1 38538681 351482045 /nfs/dbraw/zinc/48/20/45/351482045.db2.gz SSHJXUNSHLAVKH-JTQLQIEISA-N 1 0 195.237 1.392 40 0 ADABRO O[C@@H]1CC[N@H+](Cc2cccc(F)c2)C1 38538837 351482374 /nfs/dbraw/zinc/48/23/74/351482374.db2.gz XJARABCWDAAXPW-LLVKDONJSA-N 1 0 195.237 1.392 40 0 ADABRO CC(C)C[N@@H+]1CCC[C@H]1CN 38665877 351483452 /nfs/dbraw/zinc/48/34/52/351483452.db2.gz NLURJNHWDOYZEK-VIFPVBQESA-N 1 0 156.273 1.066 40 0 in-vitro ADABRO C[C@@H]1CCC[C@@H](C)N1C1C[NH2+]C1 39082580 351490530 /nfs/dbraw/zinc/49/05/30/351490530.db2.gz SGPKYBIYIWMGOE-RKDXNWHRSA-N 1 0 168.284 1.221 40 0 ADABRO CC[C@@H](C)[N@@H+]1CCN[C@H](C)C1 39113527 351492365 /nfs/dbraw/zinc/49/23/65/351492365.db2.gz GTRVUQXTTDDQGF-RKDXNWHRSA-N 1 0 156.273 1.079 40 0 ADABRO CCC[n+]1ccn(CC)c1 39219581 351497889 /nfs/dbraw/zinc/49/78/89/351497889.db2.gz RMQJBIHRJDFNDM-UHFFFAOYSA-N 1 0 139.222 1.206 40 0 ADABRO O[C@@H]1C[NH2+]CC[C@@H]1c1ccccc1 39278004 351499761 /nfs/dbraw/zinc/49/97/61/351499761.db2.gz KPIUNMRQJGMTGZ-GHMZBOCLSA-N 1 0 177.247 1.124 40 0 in-vitro ADABRO C[C@@H]1COC[C@H](c2ccccc2)[NH2+]1 39284960 351499822 /nfs/dbraw/zinc/49/98/22/351499822.db2.gz CFYYZVBTTYROOE-MWLCHTKSSA-N 1 0 177.247 1.736 40 0 ADABRO O[C@H]1C[NH2+]CC[C@H]1c1ccccc1 39278003 351500393 /nfs/dbraw/zinc/50/03/93/351500393.db2.gz KPIUNMRQJGMTGZ-QWRGUYRKSA-N 1 0 177.247 1.124 40 0 in-vitro ADABRO c1ccc(N2C[C@@H]3C[NH2+]C[C@@H]3C2)cc1 39348971 351501040 /nfs/dbraw/zinc/50/10/40/351501040.db2.gz ZPKIUZZZFIZELT-PHIMTYICSA-N 1 0 188.274 1.342 40 0 ADABRO c1ccc(N2C[C@@H]3C[NH2+]C[C@H]3C2)cc1 39348973 351501049 /nfs/dbraw/zinc/50/10/49/351501049.db2.gz ZPKIUZZZFIZELT-QWRGUYRKSA-N 1 0 188.274 1.342 40 0 ADABRO C[C@H]1CN(C)CC=C1[NH+]1CCCC1 39416118 351501936 /nfs/dbraw/zinc/50/19/36/351501936.db2.gz GEFCKIVFWSEPFQ-JTQLQIEISA-N 1 0 180.295 1.019 40 0 ADABRO C[C@@H]1CN(C)CC=C1[NH+]1CCCC1 39416117 351502059 /nfs/dbraw/zinc/50/20/59/351502059.db2.gz GEFCKIVFWSEPFQ-SNVBAGLBSA-N 1 0 180.295 1.019 40 0 ADABRO O[C@H]1CC[N@@H+](C2CCCCC2)C1 39631962 351503173 /nfs/dbraw/zinc/50/31/73/351503173.db2.gz BMNGGBHHOBJIAP-JTQLQIEISA-N 1 0 169.268 1.386 40 0 ADABRO [NH3+]CC(=O)Cc1ccc(Cl)cc1 39474809 351503555 /nfs/dbraw/zinc/50/35/55/351503555.db2.gz MAPJFOLKFMWQLA-UHFFFAOYSA-N 1 0 183.638 1.410 40 0 ADABRO c1csc(O[C@@H]2CCC[NH2+]C2)n1 40434266 351506386 /nfs/dbraw/zinc/50/63/86/351506386.db2.gz CBHMYCJOERSPCH-SSDOTTSWSA-N 1 0 184.264 1.274 40 0 ADABRO c1csc(OC[C@H]2CCC[NH2+]C2)n1 40434264 351506392 /nfs/dbraw/zinc/50/63/92/351506392.db2.gz RVWVMUDHEJMPEC-QMMMGPOBSA-N 1 0 198.291 1.522 40 0 ADABRO c1csc(C[C@H]2CC[NH2+]C2)c1 40442968 351506714 /nfs/dbraw/zinc/50/67/14/351506714.db2.gz DZBDYMFOWFPTNP-MRVPVSSYSA-N 1 0 167.277 1.900 40 0 ADABRO OC1CC[NH+](Cc2ccccn2)CC1 40434807 351506722 /nfs/dbraw/zinc/50/67/22/351506722.db2.gz BCAZJGVHKPQLMU-UHFFFAOYSA-N 1 0 192.262 1.038 40 0 ADABRO c1ccc(OC[C@@H]2CCC[NH2+]C2)nc1 40434929 351506773 /nfs/dbraw/zinc/50/67/73/351506773.db2.gz SNPYSAOAHLTMBK-SNVBAGLBSA-N 1 0 192.262 1.460 40 0 ADABRO c1csc(O[C@H]2CCC[NH2+]C2)n1 40434267 351506805 /nfs/dbraw/zinc/50/68/05/351506805.db2.gz CBHMYCJOERSPCH-ZETCQYMHSA-N 1 0 184.264 1.274 40 0 ADABRO c1csc(OC[C@@H]2CCC[NH2+]C2)n1 40434262 351506830 /nfs/dbraw/zinc/50/68/30/351506830.db2.gz RVWVMUDHEJMPEC-MRVPVSSYSA-N 1 0 198.291 1.522 40 0 ADABRO O[C@H]1CCC[N@H+](Cc2ccncc2)C1 40434815 351507090 /nfs/dbraw/zinc/50/70/90/351507090.db2.gz PHQHUUFCECELJJ-NSHDSACASA-N 1 0 192.262 1.038 40 0 ADABRO O[C@@H]1CCC[N@H+](Cc2ccncc2)C1 40434817 351507098 /nfs/dbraw/zinc/50/70/98/351507098.db2.gz PHQHUUFCECELJJ-LLVKDONJSA-N 1 0 192.262 1.038 40 0 ADABRO CC(C)C[C@H](CO)[NH2+][C@@H](C)C1CC1 40773838 351511735 /nfs/dbraw/zinc/51/17/35/351511735.db2.gz TWMSULQRUOTQBL-GXSJLCMTSA-N 1 0 185.311 1.782 40 0 ADABRO CC(C)C[C@@H](CO)[NH2+][C@@H](C)C1CC1 40773836 351511776 /nfs/dbraw/zinc/51/17/76/351511776.db2.gz TWMSULQRUOTQBL-ONGXEEELSA-N 1 0 185.311 1.782 40 0 ADABRO CC(C)C[C@@H](CO)[NH2+]Cc1ccco1 40773384 351511870 /nfs/dbraw/zinc/51/18/70/351511870.db2.gz WDPGKTZOZRULAV-JTQLQIEISA-N 1 0 197.278 1.776 40 0 ADABRO CC(C)C[NH2+]CC1CCOCC1 40887145 351512033 /nfs/dbraw/zinc/51/20/33/351512033.db2.gz 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41168381 351517645 /nfs/dbraw/zinc/51/76/45/351517645.db2.gz PEZCGMPPLNBFLJ-SNVBAGLBSA-N 1 0 170.300 1.326 40 0 ADABRO CC(C)C(=O)[C@@H]1CCC[NH2+]C1 41167252 351517678 /nfs/dbraw/zinc/51/76/78/351517678.db2.gz GOKKQWKNVSTLTJ-MRVPVSSYSA-N 1 0 155.241 1.211 40 0 ADABRO C[C@@H]1C[C@](O)(C[NH3+])c2ccccc21 41199937 351517724 /nfs/dbraw/zinc/51/77/24/351517724.db2.gz APQGRIOPCCXHPF-KCJUWKMLSA-N 1 0 177.247 1.340 40 0 ADABRO OC[C@@H](c1cccnc1)[NH+]1CCCC1 41205963 351518369 /nfs/dbraw/zinc/51/83/69/351518369.db2.gz QQDPTCYAMOKLKF-NSHDSACASA-N 1 0 192.262 1.211 40 0 ADABRO OC[C@H](c1cccnc1)[NH+]1CCCC1 41205962 351518532 /nfs/dbraw/zinc/51/85/32/351518532.db2.gz QQDPTCYAMOKLKF-LLVKDONJSA-N 1 0 192.262 1.211 40 0 ADABRO OC[C@H](c1cccs1)[NH+]1CCCC1 41209147 351518988 /nfs/dbraw/zinc/51/89/88/351518988.db2.gz DLFYRUWKKWOOEA-SECBINFHSA-N 1 0 197.303 1.877 40 0 ADABRO OC[C@@H](c1cccs1)[NH+]1CCCC1 41209149 351519024 /nfs/dbraw/zinc/51/90/24/351519024.db2.gz DLFYRUWKKWOOEA-VIFPVBQESA-N 1 0 197.303 1.877 40 0 ADABRO C[C@@H]1CCC[C@@H]([NH2+][C@@H]2CCN(C)C2)C1 42543720 351523118 /nfs/dbraw/zinc/52/31/18/351523118.db2.gz KDARILKINJYNQU-IJLUTSLNSA-N 1 0 196.338 1.859 40 0 ADABRO CC(C)C[NH+](CC(C)C)C[C@H](C)N 42291320 351521024 /nfs/dbraw/zinc/52/10/24/351521024.db2.gz XEPJBPFOQPBWKK-NSHDSACASA-N 1 0 186.343 1.948 40 0 ADABRO CC(C)C[NH+](CC(C)C)C[C@@H](C)N 42291317 351521207 /nfs/dbraw/zinc/52/12/07/351521207.db2.gz XEPJBPFOQPBWKK-LLVKDONJSA-N 1 0 186.343 1.948 40 0 ADABRO OCC[N@H+](Cc1ccsc1)C1CC1 42469780 351521991 /nfs/dbraw/zinc/52/19/91/351521991.db2.gz VWTOPBWBEPHJCE-UHFFFAOYSA-N 1 0 197.303 1.705 40 0 ADABRO CC[C@@H](C)[NH2+][C@H]1CCN(C)C1 42544743 351522187 /nfs/dbraw/zinc/52/21/87/351522187.db2.gz GDEMVFPLEAAZBR-BDAKNGLRSA-N 1 0 156.273 1.079 40 0 ADABRO C[C@@H]1CCC[C@H]([NH2+][C@@H]2CCN(C)C2)C1 42543716 351522377 /nfs/dbraw/zinc/52/23/77/351522377.db2.gz KDARILKINJYNQU-GRYCIOLGSA-N 1 0 196.338 1.859 40 0 ADABRO CC[C@@H](C)[NH2+][C@@H]1CCN(C)C1 42544739 351522476 /nfs/dbraw/zinc/52/24/76/351522476.db2.gz GDEMVFPLEAAZBR-RKDXNWHRSA-N 1 0 156.273 1.079 40 0 ADABRO CC[C@@H](C)C[NH2+][C@H]1CCN(C)C1 42545104 351522637 /nfs/dbraw/zinc/52/26/37/351522637.db2.gz RBBOLZXFCDXMCL-ZJUUUORDSA-N 1 0 170.300 1.326 40 0 ADABRO CC(C)C[C@H](C)[NH2+][C@H]1CCN(C)C1 42544115 351522654 /nfs/dbraw/zinc/52/26/54/351522654.db2.gz QZRUMIQJHOJUJM-QWRGUYRKSA-N 1 0 184.327 1.715 40 0 ADABRO C[C@@H]1CCCC[C@H]1[NH2+][C@@H]1CCN(C)C1 42543912 351522708 /nfs/dbraw/zinc/52/27/08/351522708.db2.gz AQCPTRVYDDJKJY-IJLUTSLNSA-N 1 0 196.338 1.859 40 0 ADABRO CC(C)C[C@@H](C)[NH2+][C@@H]1CCN(C)C1 42544109 351522785 /nfs/dbraw/zinc/52/27/85/351522785.db2.gz QZRUMIQJHOJUJM-GHMZBOCLSA-N 1 0 184.327 1.715 40 0 ADABRO CC(C)C[C@@H](C)[NH2+][C@H]1CCN(C)C1 42544113 351522836 /nfs/dbraw/zinc/52/28/36/351522836.db2.gz QZRUMIQJHOJUJM-MNOVXSKESA-N 1 0 184.327 1.715 40 0 ADABRO CC[C@@H](C)C[NH2+][C@@H]1CCN(C)C1 42545100 351522895 /nfs/dbraw/zinc/52/28/95/351522895.db2.gz RBBOLZXFCDXMCL-NXEZZACHSA-N 1 0 170.300 1.326 40 0 ADABRO CC(C)C[C@H](C)[NH2+][C@@H]1CCN(C)C1 42544111 351522922 /nfs/dbraw/zinc/52/29/22/351522922.db2.gz QZRUMIQJHOJUJM-WDEREUQCSA-N 1 0 184.327 1.715 40 0 ADABRO C[C@@H]1CCCC[C@@H]1[NH2+][C@@H]1CCN(C)C1 42543909 351523097 /nfs/dbraw/zinc/52/30/97/351523097.db2.gz AQCPTRVYDDJKJY-UTUOFQBUSA-N 1 0 196.338 1.859 40 0 ADABRO CC(C)CN(C(N)=[NH2+])C(C)C 42585031 351523617 /nfs/dbraw/zinc/52/36/17/351523617.db2.gz ODQTVQAAQPOSCX-UHFFFAOYSA-N 1 0 157.261 1.246 40 0 ADABRO OCC[N@H+](Cc1ccco1)C1CC1 42693166 351524099 /nfs/dbraw/zinc/52/40/99/351524099.db2.gz WMXBCDGZLTUQMW-UHFFFAOYSA-N 1 0 181.235 1.236 40 0 ADABRO CC[C@@H](C)[C@H](C)[NH2+]CC(C)(C)O 42555544 351524130 /nfs/dbraw/zinc/52/41/30/351524130.db2.gz GSWBAGNSAJDWBR-BDAKNGLRSA-N 1 0 173.300 1.782 40 0 ADABRO CC[C@@H](C)[C@@H](C)[NH2+]CC(C)(C)O 42555538 351524472 /nfs/dbraw/zinc/52/44/72/351524472.db2.gz GSWBAGNSAJDWBR-RKDXNWHRSA-N 1 0 173.300 1.782 40 0 ADABRO CCO[C@@H](C[NH3+])c1ccc(OC)cc1 42962557 351525921 /nfs/dbraw/zinc/52/59/21/351525921.db2.gz XLDNSKWOZOHODS-NSHDSACASA-N 1 0 195.262 1.732 40 0 ADABRO CCO[C@@H](C[NH3+])c1ccccc1OC 43099003 351526124 /nfs/dbraw/zinc/52/61/24/351526124.db2.gz BCASPXOXUJTPNO-NSHDSACASA-N 1 0 195.262 1.732 40 0 ADABRO CCO[C@H](C[NH3+])c1cccc(OC)c1 43029182 351526202 /nfs/dbraw/zinc/52/62/02/351526202.db2.gz MZYKODQKQQGHBI-LLVKDONJSA-N 1 0 195.262 1.732 40 0 ADABRO CCO[C@H](C[NH3+])c1ccccc1F 43046614 351526419 /nfs/dbraw/zinc/52/64/19/351526419.db2.gz RQWHBPJJVXZUIM-SNVBAGLBSA-N 1 0 183.226 1.862 40 0 ADABRO c1cc(CO[C@@H]2CCC[NH2+]C2)ccn1 43220437 351526518 /nfs/dbraw/zinc/52/65/18/351526518.db2.gz SSOAYSHCNQMDNR-LLVKDONJSA-N 1 0 192.262 1.350 40 0 ADABRO CCO[C@@H](C[NH3+])c1ccccc1F 43046611 351526539 /nfs/dbraw/zinc/52/65/39/351526539.db2.gz RQWHBPJJVXZUIM-JTQLQIEISA-N 1 0 183.226 1.862 40 0 ADABRO CCO[C@H](C[NH3+])c1cccc(F)c1 42973338 351526650 /nfs/dbraw/zinc/52/66/50/351526650.db2.gz ZNDHLHKBBHWILC-SNVBAGLBSA-N 1 0 183.226 1.862 40 0 ADABRO CCO[C@H](C[NH3+])c1ccc(OC)cc1 42962559 351526665 /nfs/dbraw/zinc/52/66/65/351526665.db2.gz XLDNSKWOZOHODS-LLVKDONJSA-N 1 0 195.262 1.732 40 0 ADABRO CCO[C@@H](C[NH3+])c1cccc(F)c1 42973337 351526805 /nfs/dbraw/zinc/52/68/05/351526805.db2.gz ZNDHLHKBBHWILC-JTQLQIEISA-N 1 0 183.226 1.862 40 0 ADABRO CCO[C@H](C[NH3+])c1ccccc1OC 43099005 351526851 /nfs/dbraw/zinc/52/68/51/351526851.db2.gz BCASPXOXUJTPNO-LLVKDONJSA-N 1 0 195.262 1.732 40 0 ADABRO C[C@@H]1Oc2c(F)cc(F)cc2[C@@H]1[NH3+] 43633977 351531866 /nfs/dbraw/zinc/53/18/66/351531866.db2.gz OCLQVTSUNIZYKI-RNHFCUEFSA-N 1 0 185.173 1.746 40 0 ADABRO c1ccc(S[C@H]2CCC[NH2+]C2)nc1 43501642 351529471 /nfs/dbraw/zinc/52/94/71/351529471.db2.gz OQKJPXXEHJUKID-VIFPVBQESA-N 1 0 194.303 1.926 40 0 ADABRO c1ccc(S[C@@H]2CCC[NH2+]C2)nc1 43501641 351529514 /nfs/dbraw/zinc/52/95/14/351529514.db2.gz OQKJPXXEHJUKID-SECBINFHSA-N 1 0 194.303 1.926 40 0 ADABRO C[C@@H]1Oc2ccc(F)cc2[C@H]1[NH3+] 43633663 351532192 /nfs/dbraw/zinc/53/21/92/351532192.db2.gz TXWDZIJRNIITEM-CDUCUWFYSA-N 1 0 167.183 1.606 40 0 ADABRO C[C@@H]1Oc2c(F)cc(F)cc2[C@H]1[NH3+] 43633971 351532243 /nfs/dbraw/zinc/53/22/43/351532243.db2.gz OCLQVTSUNIZYKI-NVNXEXLPSA-N 1 0 185.173 1.746 40 0 ADABRO C[C@@H]1Oc2ccc(F)cc2[C@@H]1[NH3+] 43633665 351532255 /nfs/dbraw/zinc/53/22/55/351532255.db2.gz TXWDZIJRNIITEM-SSDLBLMSSA-N 1 0 167.183 1.606 40 0 ADABRO CCO[C@@H]1CCCC[C@@H]1[NH2+]C 44046466 351534173 /nfs/dbraw/zinc/53/41/73/351534173.db2.gz JOZOJERYBYMYSN-DTWKUNHWSA-N 1 0 157.257 1.554 40 0 ADABRO CCO[C@@H]1CCCCC[C@H]1[NH2+]C 44046058 351534194 /nfs/dbraw/zinc/53/41/94/351534194.db2.gz DUDKBXZSDPCDPS-NXEZZACHSA-N 1 0 171.284 1.944 40 0 ADABRO CCO[C@H]1CCCCC[C@@H]1[NH2+]C 44046054 351534227 /nfs/dbraw/zinc/53/42/27/351534227.db2.gz DUDKBXZSDPCDPS-UWVGGRQHSA-N 1 0 171.284 1.944 40 0 ADABRO CCO[C@@H]1CCC[C@H]1[NH2+]C 44046074 351534470 /nfs/dbraw/zinc/53/44/70/351534470.db2.gz PZJFWUSAGSLYBH-HTQZYQBOSA-N 1 0 143.230 1.163 40 0 ADABRO CCO[C@@H]1CCCCC[C@@H]1[NH2+]C 44046050 351534530 /nfs/dbraw/zinc/53/45/30/351534530.db2.gz DUDKBXZSDPCDPS-VHSXEESVSA-N 1 0 171.284 1.944 40 0 ADABRO CCO[C@H]1CCC[C@@H]1[NH2+]C 44046070 351534582 /nfs/dbraw/zinc/53/45/82/351534582.db2.gz PZJFWUSAGSLYBH-YUMQZZPRSA-N 1 0 143.230 1.163 40 0 ADABRO CCO[C@@H]1CCC[C@@H]1[NH2+]C 44046066 351534625 /nfs/dbraw/zinc/53/46/25/351534625.db2.gz PZJFWUSAGSLYBH-JGVFFNPUSA-N 1 0 143.230 1.163 40 0 ADABRO CCO[C@H]1CCCCC[C@H]1[NH2+]C 44046062 351534715 /nfs/dbraw/zinc/53/47/15/351534715.db2.gz DUDKBXZSDPCDPS-ZJUUUORDSA-N 1 0 171.284 1.944 40 0 ADABRO CCO[C@@H]1CCCC[C@H]1[NH2+]C 44046474 351534904 /nfs/dbraw/zinc/53/49/04/351534904.db2.gz JOZOJERYBYMYSN-RKDXNWHRSA-N 1 0 157.257 1.554 40 0 ADABRO O[C@]1(c2ccc(F)cc2)CCC[NH2+]C1 44138209 351536454 /nfs/dbraw/zinc/53/64/54/351536454.db2.gz XUQCYDBREPDMOA-LLVKDONJSA-N 1 0 195.237 1.397 40 0 ADABRO O[C@@]1(c2ccc(F)cc2)CCC[NH2+]C1 44138206 351536655 /nfs/dbraw/zinc/53/66/55/351536655.db2.gz XUQCYDBREPDMOA-NSHDSACASA-N 1 0 195.237 1.397 40 0 ADABRO c1cc([C@H]2CC[NH2+]2)cs1 44257303 351537490 /nfs/dbraw/zinc/53/74/90/351537490.db2.gz FWRARJVSCZHRHW-SSDOTTSWSA-N 1 0 139.223 1.783 40 0 ADABRO [NH3+]CCCc1ccncc1Cl 44281201 351537526 /nfs/dbraw/zinc/53/75/26/351537526.db2.gz PSGVVNGKMARCIN-UHFFFAOYSA-N 1 0 170.643 1.626 40 0 ADABRO c1cc([C@@H]2CC[NH2+]2)cs1 44257299 351537650 /nfs/dbraw/zinc/53/76/50/351537650.db2.gz FWRARJVSCZHRHW-ZETCQYMHSA-N 1 0 139.223 1.783 40 0 ADABRO CC(C)C[C@@H](CO)[NH2+]C1CCC1 44481902 351538241 /nfs/dbraw/zinc/53/82/41/351538241.db2.gz BBXLELOOOGXEDS-JTQLQIEISA-N 1 0 171.284 1.536 40 0 ADABRO OC1CCC([NH2+]C2CCC2)CC1 44480064 351538754 /nfs/dbraw/zinc/53/87/54/351538754.db2.gz HXGVTWQYVWYFOD-UHFFFAOYSA-N 1 0 169.268 1.432 40 0 ADABRO c1cn(CCC[NH2+]C2CCC2)cn1 44480569 351538910 /nfs/dbraw/zinc/53/89/10/351538910.db2.gz RQFKABPEJLLJQD-UHFFFAOYSA-N 1 0 179.267 1.415 40 0 ADABRO c1ccc(NC[C@@H]2CCC[NH2+]C2)nc1 44502767 351539732 /nfs/dbraw/zinc/53/97/32/351539732.db2.gz KJWAOXZYXJYFIM-SNVBAGLBSA-N 1 0 191.278 1.493 40 0 ADABRO C[C@@H]1CCCN(C(=O)C(C)(C)C[NH3+])C1 44751252 351539905 /nfs/dbraw/zinc/53/99/05/351539905.db2.gz LMJAUNKCMZVVDI-SECBINFHSA-N 1 0 198.310 1.230 40 0 ADABRO CC(C)C[NH2+][C@@H](C)c1cnn(C)c1 44494257 351540010 /nfs/dbraw/zinc/54/00/10/351540010.db2.gz SULZKBUIVKJAMV-VIFPVBQESA-N 1 0 181.283 1.727 40 0 ADABRO CC[C@@H](C)[NH2+][C@H](C)c1cnn(C)c1 44494251 351540051 /nfs/dbraw/zinc/54/00/51/351540051.db2.gz WJVCXZAYVZQJBJ-RKDXNWHRSA-N 1 0 181.283 1.869 40 0 ADABRO COCCCC[NH2+]CCCOC 44658650 351540094 /nfs/dbraw/zinc/54/00/94/351540094.db2.gz LRHXTVGPPJGRRW-UHFFFAOYSA-N 1 0 175.272 1.039 40 0 ADABRO c1ccc(NC[C@H]2CCC[NH2+]C2)nc1 44502769 351540135 /nfs/dbraw/zinc/54/01/35/351540135.db2.gz KJWAOXZYXJYFIM-JTQLQIEISA-N 1 0 191.278 1.493 40 0 ADABRO CC(C)C[NH2+][C@H](C)c1cnn(C)c1 44494258 351540182 /nfs/dbraw/zinc/54/01/82/351540182.db2.gz SULZKBUIVKJAMV-SECBINFHSA-N 1 0 181.283 1.727 40 0 ADABRO c1ccc(NCC2CC[NH2+]CC2)nc1 44509164 351540223 /nfs/dbraw/zinc/54/02/23/351540223.db2.gz PZVOFVCTIUPSRP-UHFFFAOYSA-N 1 0 191.278 1.493 40 0 ADABRO c1ncc(C[NH2+]C[C@@H]2CCCO2)s1 45205400 351542068 /nfs/dbraw/zinc/54/20/68/351542068.db2.gz GZANEKCWAOJRGZ-QMMMGPOBSA-N 1 0 198.291 1.412 40 0 ADABRO c1ncc(C[NH2+]C[C@H]2CCCO2)s1 45205401 351542248 /nfs/dbraw/zinc/54/22/48/351542248.db2.gz GZANEKCWAOJRGZ-MRVPVSSYSA-N 1 0 198.291 1.412 40 0 ADABRO CC(C)(O)C[NH2+]C[C@@H]1CC=CCC1 45629508 351543431 /nfs/dbraw/zinc/54/34/31/351543431.db2.gz LNCYCQLYQNVSSZ-SNVBAGLBSA-N 1 0 183.295 1.703 40 0 ADABRO CC(C)(O)C[NH2+]C[C@H]1CC=CCC1 45629507 351543731 /nfs/dbraw/zinc/54/37/31/351543731.db2.gz LNCYCQLYQNVSSZ-JTQLQIEISA-N 1 0 183.295 1.703 40 0 ADABRO CC[C@@H](C)OCCC[NH3+] 48264023 351545696 /nfs/dbraw/zinc/54/56/96/351545696.db2.gz WXJLPCYHBGBNQO-SSDOTTSWSA-N 1 0 131.219 1.150 40 0 ADABRO CC(C)C[N@@H+]1C[C@@H]2C[C@H](C1)C2=O 47845168 351546361 /nfs/dbraw/zinc/54/63/61/351546361.db2.gz WZVIUXSENTVZAE-DTORHVGOSA-N 1 0 167.252 1.163 40 0 ADABRO CCCCC[NH2+]Cc1ncc[nH]1 49714470 351548464 /nfs/dbraw/zinc/54/84/64/351548464.db2.gz CENWRGYFWOASGM-UHFFFAOYSA-N 1 0 167.256 1.690 40 0 ADABRO CCC(C)(C)[NH2+]Cc1ncc[nH]1 49714455 351548638 /nfs/dbraw/zinc/54/86/38/351548638.db2.gz VWTMQEYKOIGGST-UHFFFAOYSA-N 1 0 167.256 1.688 40 0 ADABRO CC(C)CC[NH2+]Cc1ncc[nH]1 49714526 351548728 /nfs/dbraw/zinc/54/87/28/351548728.db2.gz WPIAHKCIDPPFNV-UHFFFAOYSA-N 1 0 167.256 1.545 40 0 ADABRO C[C@H]1C[NH2+]CCN(CC(F)(F)F)C1 49661318 351548825 /nfs/dbraw/zinc/54/88/25/351548825.db2.gz KLXSUVBLCNNWDK-ZETCQYMHSA-N 1 0 196.216 1.090 40 0 ADABRO C[C@@H]1C[NH2+]CCN(CC(F)(F)F)C1 49661316 351548955 /nfs/dbraw/zinc/54/89/55/351548955.db2.gz KLXSUVBLCNNWDK-SSDOTTSWSA-N 1 0 196.216 1.090 40 0 ADABRO CC(C)OC(=O)C[NH+]1CCCCCC1 49633187 351549042 /nfs/dbraw/zinc/54/90/42/351549042.db2.gz WENFQJHXUYNCJY-UHFFFAOYSA-N 1 0 199.294 1.814 40 0 ADABRO CC(C)[C@@H](C)[NH2+]Cc1ncc[nH]1 49714804 351550289 /nfs/dbraw/zinc/55/02/89/351550289.db2.gz ONVXILZNKNKBTK-MRVPVSSYSA-N 1 0 167.256 1.544 40 0 ADABRO CCOc1ccc([C@H](C[NH3+])OC)cc1 49811525 351550532 /nfs/dbraw/zinc/55/05/32/351550532.db2.gz IXTMMKGQABSBFQ-NSHDSACASA-N 1 0 195.262 1.732 40 0 ADABRO CC(C)C[NH2+]C[C@@H]1CCCN1C 49832365 351550727 /nfs/dbraw/zinc/55/07/27/351550727.db2.gz CTLDLGNKXICJRZ-JTQLQIEISA-N 1 0 170.300 1.326 40 0 ADABRO CC(C)C[NH2+]C[C@H]1CCCN1C 49832366 351550750 /nfs/dbraw/zinc/55/07/50/351550750.db2.gz CTLDLGNKXICJRZ-SNVBAGLBSA-N 1 0 170.300 1.326 40 0 ADABRO CC(C)[C@H](C)[NH2+]Cc1ncc[nH]1 49714805 351550802 /nfs/dbraw/zinc/55/08/02/351550802.db2.gz ONVXILZNKNKBTK-QMMMGPOBSA-N 1 0 167.256 1.544 40 0 ADABRO OCC1CC[NH+](C2CCCC2)CC1 50104686 351551732 /nfs/dbraw/zinc/55/17/32/351551732.db2.gz RNZVVXVTFVPCBK-UHFFFAOYSA-N 1 0 183.295 1.633 40 0 ADABRO OCC[N@H+](Cc1ccncc1)C1CC1 50103999 351551832 /nfs/dbraw/zinc/55/18/32/351551832.db2.gz LNSKFLJMALYDNV-UHFFFAOYSA-N 1 0 192.262 1.038 40 0 ADABRO OCC[N@H+](Cc1ccccn1)C1CC1 50103987 351551898 /nfs/dbraw/zinc/55/18/98/351551898.db2.gz MUDPIBIQDSURKV-UHFFFAOYSA-N 1 0 192.262 1.038 40 0 ADABRO OCC[N@H+](Cc1cccnc1)C1CC1 50103988 351551974 /nfs/dbraw/zinc/55/19/74/351551974.db2.gz IEEPJQNRPNDUFK-UHFFFAOYSA-N 1 0 192.262 1.038 40 0 ADABRO OC[C@@H]1CCC[N@@H+]1Cc1ccsc1 50116747 351552039 /nfs/dbraw/zinc/55/20/39/351552039.db2.gz ODDSFHWFRMLZNK-JTQLQIEISA-N 1 0 197.303 1.705 40 0 ADABRO OC[C@@H]1CCC[N@@H+](C2CCCC2)C1 50104333 351552082 /nfs/dbraw/zinc/55/20/82/351552082.db2.gz UVMINPULCISYMD-SNVBAGLBSA-N 1 0 183.295 1.633 40 0 ADABRO OC[C@H]1CCC[N@@H+](C2CCCC2)C1 50104332 351552151 /nfs/dbraw/zinc/55/21/51/351552151.db2.gz UVMINPULCISYMD-JTQLQIEISA-N 1 0 183.295 1.633 40 0 ADABRO OC[C@H]1CCC[N@@H+]1Cc1ccsc1 50116744 351552156 /nfs/dbraw/zinc/55/21/56/351552156.db2.gz ODDSFHWFRMLZNK-SNVBAGLBSA-N 1 0 197.303 1.705 40 0 ADABRO CCOc1ccc([C@@H](C[NH3+])NC)cc1 50269822 351552823 /nfs/dbraw/zinc/55/28/23/351552823.db2.gz QIVARPXVECHOAT-LLVKDONJSA-N 1 0 194.278 1.305 40 0 ADABRO CC[C@@H](C)C[N@H+](CC)CCN 50424239 351554400 /nfs/dbraw/zinc/55/44/00/351554400.db2.gz VFWKLLXJANNXRE-SECBINFHSA-N 1 0 158.289 1.313 40 0 in-vitro ADABRO CCO[C@H](C[NH2+]C)c1ccccc1 50481995 351554528 /nfs/dbraw/zinc/55/45/28/351554528.db2.gz LKMHWEVDOOCYPV-LLVKDONJSA-N 1 0 179.263 1.984 40 0 ADABRO c1coc(CS[C@@H]2CC[NH2+]C2)c1 51784069 351558789 /nfs/dbraw/zinc/55/87/89/351558789.db2.gz KEFXMMHQAYNGJT-SECBINFHSA-N 1 0 183.276 1.875 40 0 ADABRO c1coc(CS[C@H]2CC[NH2+]C2)c1 51784071 351559054 /nfs/dbraw/zinc/55/90/54/351559054.db2.gz KEFXMMHQAYNGJT-VIFPVBQESA-N 1 0 183.276 1.875 40 0 ADABRO C[C@@H]1CC[N@H+](CCN)[C@H](C)C1 51729272 351559165 /nfs/dbraw/zinc/55/91/65/351559165.db2.gz VUFICTAFAQCUJY-RKDXNWHRSA-N 1 0 156.273 1.066 40 0 in-vitro ADABRO CC(C)CS[C@H]1CC[NH2+]C1 51784067 351559292 /nfs/dbraw/zinc/55/92/92/351559292.db2.gz GAYYCLPYFAKXRU-QMMMGPOBSA-N 1 0 159.298 1.738 40 0 ADABRO CC(C)CS[C@@H]1CC[NH2+]C1 51784065 351559367 /nfs/dbraw/zinc/55/93/67/351559367.db2.gz GAYYCLPYFAKXRU-MRVPVSSYSA-N 1 0 159.298 1.738 40 0 ADABRO c1csc(OC[C@@H]2CCC[NH2+]2)n1 51866297 351560409 /nfs/dbraw/zinc/56/04/09/351560409.db2.gz NHGXHNBFXIDVSK-ZETCQYMHSA-N 1 0 184.264 1.274 40 0 ADABRO c1cc(OC[C@@H]2CCC[NH2+]2)ccn1 51865788 351560531 /nfs/dbraw/zinc/56/05/31/351560531.db2.gz ICCJZDLZRAWEKS-VIFPVBQESA-N 1 0 178.235 1.212 40 0 ADABRO c1cc(OC[C@H]2CCC[NH2+]2)ccn1 51865790 351560731 /nfs/dbraw/zinc/56/07/31/351560731.db2.gz ICCJZDLZRAWEKS-SECBINFHSA-N 1 0 178.235 1.212 40 0 ADABRO c1cc(OCC2CC[NH2+]CC2)ccn1 51869622 351560750 /nfs/dbraw/zinc/56/07/50/351560750.db2.gz YRBOTPLETYXFCN-UHFFFAOYSA-N 1 0 192.262 1.460 40 0 ADABRO C[C@@H]1[NH2+]CCC12CCOCC2 51955791 351561687 /nfs/dbraw/zinc/56/16/87/351561687.db2.gz USDJJQNXOZKMCF-QMMMGPOBSA-N 1 0 155.241 1.165 40 0 in-vitro ADABRO O[C@@H]1CCCC[C@H]1[NH2+]C1CCC1 52002796 351562597 /nfs/dbraw/zinc/56/25/97/351562597.db2.gz ZOFCZEIEVPJQJJ-NXEZZACHSA-N 1 0 169.268 1.432 40 0 ADABRO O[C@H]1CCCC[C@H]1[NH2+]C1CCC1 52002793 351562844 /nfs/dbraw/zinc/56/28/44/351562844.db2.gz ZOFCZEIEVPJQJJ-ZJUUUORDSA-N 1 0 169.268 1.432 40 0 ADABRO O[C@H]1CCCC[C@@H]1[NH2+]C1CCC1 52002799 351563003 /nfs/dbraw/zinc/56/30/03/351563003.db2.gz ZOFCZEIEVPJQJJ-UWVGGRQHSA-N 1 0 169.268 1.432 40 0 ADABRO O[C@H]1CCC[C@H]1[NH2+]C1CCC1 52210109 351563365 /nfs/dbraw/zinc/56/33/65/351563365.db2.gz AJWRWLAWUCQLDW-BDAKNGLRSA-N 1 0 155.241 1.042 40 0 ADABRO O[C@H]1CCC[C@@H]1[NH2+]C1CCC1 52210112 351563505 /nfs/dbraw/zinc/56/35/05/351563505.db2.gz AJWRWLAWUCQLDW-IUCAKERBSA-N 1 0 155.241 1.042 40 0 ADABRO O[C@@H]1CCC[C@H]1[NH2+]C1CCC1 52210114 351563645 /nfs/dbraw/zinc/56/36/45/351563645.db2.gz AJWRWLAWUCQLDW-RKDXNWHRSA-N 1 0 155.241 1.042 40 0 ADABRO C[C@@]1(C2CC2)C[C@H]1[NH3+] 52126205 351563649 /nfs/dbraw/zinc/56/36/49/351563649.db2.gz QWAZVNATGMOPLB-RQJHMYQMSA-N 1 0 111.188 1.134 40 0 ADABRO CC(C)C[C@H]1C[C@H]1[NH3+] 52126367 351563824 /nfs/dbraw/zinc/56/38/24/351563824.db2.gz HWXXZFHUDLOLLG-NKWVEPMBSA-N 1 0 113.204 1.380 40 0 ADABRO CC(C)C[C@@H]1C[C@@H]1[NH3+] 52126364 351563856 /nfs/dbraw/zinc/56/38/56/351563856.db2.gz HWXXZFHUDLOLLG-RQJHMYQMSA-N 1 0 113.204 1.380 40 0 ADABRO O[C@@H]1CCC[C@@H]1[NH2+]C1CCC1 52210117 351563954 /nfs/dbraw/zinc/56/39/54/351563954.db2.gz AJWRWLAWUCQLDW-DTWKUNHWSA-N 1 0 155.241 1.042 40 0 ADABRO C[C@@]1(C2CC2)C[C@@H]1[NH3+] 52126203 351564013 /nfs/dbraw/zinc/56/40/13/351564013.db2.gz QWAZVNATGMOPLB-BQBZGAKWSA-N 1 0 111.188 1.134 40 0 ADABRO CCO[C@@H](C[NH3+])C(C)C 52602832 351567360 /nfs/dbraw/zinc/56/73/60/351567360.db2.gz HDDYVICJSDXPGI-ZETCQYMHSA-N 1 0 131.219 1.006 40 0 ADABRO CCO[C@H](C[NH3+])C(C)C 52602834 351567917 /nfs/dbraw/zinc/56/79/17/351567917.db2.gz HDDYVICJSDXPGI-SSDOTTSWSA-N 1 0 131.219 1.006 40 0 ADABRO CCC[N@@H+]1CCC[C@H]1CCCO 52761843 351567952 /nfs/dbraw/zinc/56/79/52/351567952.db2.gz XWZOMVFPUZRUGK-JTQLQIEISA-N 1 0 171.284 1.633 40 0 ADABRO C[C@@H]1CCC[C@@]2(COCC[NH2+]2)C1 53103126 351568655 /nfs/dbraw/zinc/56/86/55/351568655.db2.gz IWZXKUHCVUTRAE-ZJUUUORDSA-N 1 0 169.268 1.555 40 0 ADABRO c1ncc(CC2CC[NH2+]CC2)cn1 52887726 351568742 /nfs/dbraw/zinc/56/87/42/351568742.db2.gz PMOXDCKHIJDMRP-UHFFFAOYSA-N 1 0 177.251 1.019 40 0 ADABRO c1ncc(C[C@H]2CCC[NH2+]C2)cn1 52887723 351568831 /nfs/dbraw/zinc/56/88/31/351568831.db2.gz IXEIPTFJTFFMMW-SECBINFHSA-N 1 0 177.251 1.019 40 0 ADABRO CCCCC[NH2+]C[C@@H](C)OC 53550235 351569538 /nfs/dbraw/zinc/56/95/38/351569538.db2.gz IGCFCAZGYVHRIP-SECBINFHSA-N 1 0 159.273 1.801 40 0 ADABRO CCCCC[NH2+]C[C@H](C)OC 53550238 351569607 /nfs/dbraw/zinc/56/96/07/351569607.db2.gz IGCFCAZGYVHRIP-VIFPVBQESA-N 1 0 159.273 1.801 40 0 ADABRO CCCC[NH2+]C[C@H](C)OC 53550245 351569965 /nfs/dbraw/zinc/56/99/65/351569965.db2.gz BKPBCKBPCNDJNA-QMMMGPOBSA-N 1 0 145.246 1.411 40 0 ADABRO CCCC[NH2+]C[C@@H](C)OC 53550242 351570278 /nfs/dbraw/zinc/57/02/78/351570278.db2.gz BKPBCKBPCNDJNA-MRVPVSSYSA-N 1 0 145.246 1.411 40 0 ADABRO CC(C)CNC(=O)C[C@H]1CCC[NH2+]C1 54290471 351570995 /nfs/dbraw/zinc/57/09/95/351570995.db2.gz YJTQUJPWIZHQFV-SNVBAGLBSA-N 1 0 198.310 1.148 40 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SDIGSNDAUXRXEZ-MRVPVSSYSA-N 1 0 159.273 1.393 40 0 ADABRO [NH3+]C[C@@H]1C[C@@H]1c1ccc2c(c1)CCO2 54586923 351573904 /nfs/dbraw/zinc/57/39/04/351573904.db2.gz SGEIUEYVJBDHSF-WDEREUQCSA-N 1 0 189.258 1.684 40 0 ADABRO CC(C)C1CCC([NH2+]CCO)CC1 54554773 351574223 /nfs/dbraw/zinc/57/42/23/351574223.db2.gz YDMATXJNUNPJNH-UHFFFAOYSA-N 1 0 185.311 1.783 40 0 ADABRO c1ncc(C[NH2+]CC2CC2)s1 54769806 351574691 /nfs/dbraw/zinc/57/46/91/351574691.db2.gz OWULKMBHMXUHKP-UHFFFAOYSA-N 1 0 168.265 1.643 40 0 ADABRO c1ncc(C[NH2+]C2CCCC2)cn1 54766842 351574820 /nfs/dbraw/zinc/57/48/20/351574820.db2.gz IUKLARJANPNQFU-UHFFFAOYSA-N 1 0 177.251 1.509 40 0 ADABRO CC(C)C[NH2+]Cc1cncnc1 54766841 351574954 /nfs/dbraw/zinc/57/49/54/351574954.db2.gz REEYPEGIHBETPR-UHFFFAOYSA-N 1 0 165.240 1.222 40 0 ADABRO CC[C@@H](C)[NH2+]Cc1cncnc1 54766839 351575247 /nfs/dbraw/zinc/57/52/47/351575247.db2.gz ALMZSBWZUOPLOV-MRVPVSSYSA-N 1 0 165.240 1.365 40 0 ADABRO c1ncc(C[NH2+]C2CCCCC2)cn1 54766835 351575255 /nfs/dbraw/zinc/57/52/55/351575255.db2.gz CJWKUJJSHYHKRS-UHFFFAOYSA-N 1 0 191.278 1.899 40 0 ADABRO CC(C)CC[NH2+]Cc1cncnc1 54766922 351575286 /nfs/dbraw/zinc/57/52/86/351575286.db2.gz WLBMVTYXHWBWJZ-UHFFFAOYSA-N 1 0 179.267 1.612 40 0 ADABRO c1csc(COC2C[NH2+]C2)c1 54931731 351576182 /nfs/dbraw/zinc/57/61/82/351576182.db2.gz UNVZBNYAYKBUSM-UHFFFAOYSA-N 1 0 169.249 1.237 40 0 ADABRO C[C@@H]1Oc2cc(F)cc(F)c2[C@H]1[NH3+] 54932058 351576234 /nfs/dbraw/zinc/57/62/34/351576234.db2.gz VSSNBNXCAUCHKD-IGJIYHIXSA-N 1 0 185.173 1.746 40 0 ADABRO C[C@@H]1CCC[C@@H](OC2C[NH2+]C2)C1 54931702 351576301 /nfs/dbraw/zinc/57/63/01/351576301.db2.gz RFHNJHRRSMQJKA-RKDXNWHRSA-N 1 0 169.268 1.554 40 0 ADABRO C[C@@H]1Oc2cc(F)cc(F)c2[C@@H]1[NH3+] 54932060 351576416 /nfs/dbraw/zinc/57/64/16/351576416.db2.gz VSSNBNXCAUCHKD-AJAUBTJJSA-N 1 0 185.173 1.746 40 0 ADABRO C[C@@H]1CCC[C@H](OC2C[NH2+]C2)C1 54931700 351576700 /nfs/dbraw/zinc/57/67/00/351576700.db2.gz RFHNJHRRSMQJKA-BDAKNGLRSA-N 1 0 169.268 1.554 40 0 ADABRO CC(C)C[C@H]1CN(C2CC2)CC[NH2+]1 56894948 351577246 /nfs/dbraw/zinc/57/72/46/351577246.db2.gz COLJZVRCVKMJCI-JTQLQIEISA-N 1 0 182.311 1.469 40 0 ADABRO CC(C)CC1(O)CC[NH2+]CC1 55189684 351577725 /nfs/dbraw/zinc/57/77/25/351577725.db2.gz UUKSWUYLKRUYEK-UHFFFAOYSA-N 1 0 157.257 1.147 40 0 ADABRO CC(C)C[C@@H]1CN(C2CC2)CC[NH2+]1 56894946 351577756 /nfs/dbraw/zinc/57/77/56/351577756.db2.gz COLJZVRCVKMJCI-SNVBAGLBSA-N 1 0 182.311 1.469 40 0 ADABRO C[C@@](O)([C@H]1CCC[NH2+]C1)C(F)(F)F 57219144 351578108 /nfs/dbraw/zinc/57/81/08/351578108.db2.gz UNXQZANPVORWHI-NKWVEPMBSA-N 1 0 197.200 1.299 40 0 ADABRO C[C@@](O)([C@@H]1CCC[NH2+]C1)C(F)(F)F 57219142 351578405 /nfs/dbraw/zinc/57/84/05/351578405.db2.gz UNXQZANPVORWHI-RNFRBKRXSA-N 1 0 197.200 1.299 40 0 ADABRO CC[C@@H](C)[C@@H]([NH3+])C1=NOCC1 57219071 351578458 /nfs/dbraw/zinc/57/84/58/351578458.db2.gz VUYBPOBWFNPQOE-HTRCEHHLSA-N 1 0 156.229 1.136 40 0 ADABRO CC(C)C[C@@H]([NH3+])C1=NOCC1 57219068 351578471 /nfs/dbraw/zinc/57/84/71/351578471.db2.gz 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57219151 351578781 /nfs/dbraw/zinc/57/87/81/351578781.db2.gz QKQAPGVAPMLVNY-NKWVEPMBSA-N 1 0 197.200 1.442 40 0 ADABRO c1ccc([C@H]2[NH2+]CCO2)cc1 58491849 351580846 /nfs/dbraw/zinc/58/08/46/351580846.db2.gz SZFHAHACWVROGM-VIFPVBQESA-N 1 0 149.193 1.305 40 0 ADABRO Oc1ccc([C@H]2[NH2+]CCO2)cc1 58491898 351580958 /nfs/dbraw/zinc/58/09/58/351580958.db2.gz GIHLNZNMMULBPV-VIFPVBQESA-N 1 0 165.192 1.011 40 0 ADABRO C#[N+]c1ccccn1 59145248 351580964 /nfs/dbraw/zinc/58/09/64/351580964.db2.gz KSQAFIWDAONOFL-UHFFFAOYSA-N 1 0 104.112 1.632 40 0 ADABRO Oc1ccc([C@@H]2[NH2+]CCO2)cc1 58491896 351581051 /nfs/dbraw/zinc/58/10/51/351581051.db2.gz GIHLNZNMMULBPV-SECBINFHSA-N 1 0 165.192 1.011 40 0 ADABRO c1ccc([C@@H]2[NH2+]CCO2)cc1 58491847 351581243 /nfs/dbraw/zinc/58/12/43/351581243.db2.gz SZFHAHACWVROGM-SECBINFHSA-N 1 0 149.193 1.305 40 0 ADABRO c1cc2nc([C@H]3CCC[NH2+]3)nc-2c[nH]1 62153001 351586110 /nfs/dbraw/zinc/58/61/10/351586110.db2.gz WQILXFBGCXWLKS-MRVPVSSYSA-N 1 0 188.234 1.382 40 0 ADABRO c1cc2nc([C@@H]3CCC[NH2+]3)nc-2c[nH]1 62153000 351586171 /nfs/dbraw/zinc/58/61/71/351586171.db2.gz WQILXFBGCXWLKS-QMMMGPOBSA-N 1 0 188.234 1.382 40 0 ADABRO CC(C)([NH3+])[C@@H](O)c1cccc(F)c1 62710116 351588810 /nfs/dbraw/zinc/58/88/10/351588810.db2.gz MRGPWGRSOXEFJG-VIFPVBQESA-N 1 0 183.226 1.596 40 0 ADABRO C[C@@H]1CC(=O)C[C@@H](C)[NH+]1C 62715455 351588973 /nfs/dbraw/zinc/58/89/73/351588973.db2.gz YHUNCTAOWLYFHG-RNFRBKRXSA-N 1 0 141.214 1.058 40 0 ADABRO CC(C)(CO)[C@H]([NH3+])c1cccc(F)c1 62720140 351589522 /nfs/dbraw/zinc/58/95/22/351589522.db2.gz DUMYEARJNZWKOT-SNVBAGLBSA-N 1 0 197.253 1.844 40 0 ADABRO CC[C@@H](C)[NH2+]Cc1cnc(NC)nc1 62717451 351589697 /nfs/dbraw/zinc/58/96/97/351589697.db2.gz NGCSXMACXSJTRM-MRVPVSSYSA-N 1 0 194.282 1.406 40 0 ADABRO CC(C)CC[NH2+]Cc1cnc(N)nc1 62717405 351589778 /nfs/dbraw/zinc/58/97/78/351589778.db2.gz NKJRFSLFKMIAJC-UHFFFAOYSA-N 1 0 194.282 1.195 40 0 ADABRO CCSc1ncc(C[NH2+]C)cn1 62717296 351589881 /nfs/dbraw/zinc/58/98/81/351589881.db2.gz OGXOLSMAKQFREC-UHFFFAOYSA-N 1 0 183.280 1.308 40 0 ADABRO O=[S@@]1CCN[C@H](c2ccccc2)C1 68593703 351595006 /nfs/dbraw/zinc/59/50/06/351595006.db2.gz KSILBSHQKALROG-GWCFXTLKSA-N 1 0 195.287 1.080 40 0 in-vitro ADABRO C[C@@H]1CC[N@@H+]1C(C)(C)C 68602690 351595069 /nfs/dbraw/zinc/59/50/69/351595069.db2.gz QNYIFHPFBLFCEY-SSDOTTSWSA-N 1 0 127.231 1.879 40 0 ADABRO CCO[C@H]1C[C@@H]([NH2+]C)C1(C)C 68577265 351595102 /nfs/dbraw/zinc/59/51/02/351595102.db2.gz BRIAXAVVOHZGCK-SFYZADRCSA-N 1 0 157.257 1.409 40 0 in-vitro ADABRO O=[S@]1CCN[C@H](c2ccccc2)C1 68593698 351595169 /nfs/dbraw/zinc/59/51/69/351595169.db2.gz KSILBSHQKALROG-GXFFZTMASA-N 1 0 195.287 1.080 40 0 in-vitro ADABRO O=[S@]1CCN[C@@H](c2ccccc2)C1 68593702 351595354 /nfs/dbraw/zinc/59/53/54/351595354.db2.gz KSILBSHQKALROG-ZWNOBZJWSA-N 1 0 195.287 1.080 40 0 in-vitro ADABRO O=[S@@]1CCN[C@@H](c2ccccc2)C1 68593707 351595432 /nfs/dbraw/zinc/59/54/32/351595432.db2.gz KSILBSHQKALROG-MFKMUULPSA-N 1 0 195.287 1.080 40 0 in-vitro ADABRO 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/nfs/dbraw/zinc/60/08/95/351600895.db2.gz WWEWEXGHBFFXKS-SECBINFHSA-N 1 0 189.258 1.915 40 0 ADABRO CC(C)C[C@H]1C[C@H]([NH3+])CCO1 69851141 351600907 /nfs/dbraw/zinc/60/09/07/351600907.db2.gz HJVRJOCKISGMLI-BDAKNGLRSA-N 1 0 157.257 1.539 40 0 in-vitro ADABRO OC[C@H](c1ccncc1)[NH+]1CCCC1 70453189 351602793 /nfs/dbraw/zinc/60/27/93/351602793.db2.gz AODHGPMWOHPIRB-LLVKDONJSA-N 1 0 192.262 1.211 40 0 ADABRO OC[C@@H](c1ccncc1)[NH+]1CCCC1 70453190 351602928 /nfs/dbraw/zinc/60/29/28/351602928.db2.gz AODHGPMWOHPIRB-NSHDSACASA-N 1 0 192.262 1.211 40 0 ADABRO CC(C)C(=O)NCCC[NH+]1CCCC1 70225257 351603098 /nfs/dbraw/zinc/60/30/98/351603098.db2.gz NSCFWJINVSOXMX-UHFFFAOYSA-N 1 0 198.310 1.245 40 0 ADABRO C[C@@H]1C[C@H](C2CC2)C[NH2+]1 70586842 351603870 /nfs/dbraw/zinc/60/38/70/351603870.db2.gz BFENVUACYXUJPK-SVRRBLITSA-N 1 0 125.215 1.394 40 0 ADABRO CC(C)C[NH2+]Cc1ccn(C)n1 70621745 351603881 /nfs/dbraw/zinc/60/38/81/351603881.db2.gz RBJVRIWTVNWSRB-UHFFFAOYSA-N 1 0 167.256 1.166 40 0 ADABRO C[C@@](N)(C[NH3+])c1ccccc1Cl 70453414 351603883 /nfs/dbraw/zinc/60/38/83/351603883.db2.gz RLCJPZPNNWSMSS-SECBINFHSA-N 1 0 184.670 1.473 40 0 ADABRO CCO[C@@H](C)c1nc(C[NH3+])cs1 70649337 351604642 /nfs/dbraw/zinc/60/46/42/351604642.db2.gz MDOHPZFUPMVPMQ-LURJTMIESA-N 1 0 186.280 1.699 40 0 ADABRO c1cc(C[C@@H]2CC[NH2+]C2)ccn1 70627876 351604824 /nfs/dbraw/zinc/60/48/24/351604824.db2.gz WTVBBPJVZRTQLZ-JTQLQIEISA-N 1 0 162.236 1.234 40 0 in-vitro ADABRO c1cc(C[C@H]2CC[NH2+]C2)ccn1 70627877 351605016 /nfs/dbraw/zinc/60/50/16/351605016.db2.gz WTVBBPJVZRTQLZ-SNVBAGLBSA-N 1 0 162.236 1.234 40 0 in-vitro ADABRO CC(C)C[C@H]1[NH2+]CCc2nc[nH]c21 71478803 351610572 /nfs/dbraw/zinc/61/05/72/351610572.db2.gz UNVGQPZPTYMOAJ-SECBINFHSA-N 1 0 179.267 1.643 40 0 ADABRO CC(C)C[C@@H]1[NH2+]CCc2nc[nH]c21 71478805 351610802 /nfs/dbraw/zinc/61/08/02/351610802.db2.gz UNVGQPZPTYMOAJ-VIFPVBQESA-N 1 0 179.267 1.643 40 0 ADABRO C[C@@H]1C[N@@H+](C2CCCC2)CCN1 71496363 351611662 /nfs/dbraw/zinc/61/16/62/351611662.db2.gz KKCYKTHTNCFGJN-SECBINFHSA-N 1 0 168.284 1.223 40 0 ADABRO c1cc2c(cc1C1C[NH2+]C1)OCCO2 71500968 351612041 /nfs/dbraw/zinc/61/20/41/351612041.db2.gz TVVJRUPANZQSRO-UHFFFAOYSA-N 1 0 191.230 1.145 40 0 ADABRO c1cc([C@H]2CCC[NH2+]2)n2ccnc2n1 72187594 351614468 /nfs/dbraw/zinc/61/44/68/351614468.db2.gz HPHZYKNWMVBKKR-MRVPVSSYSA-N 1 0 188.234 1.154 40 0 ADABRO c1cnnc(CC2CC[NH2+]CC2)c1 72187544 351614540 /nfs/dbraw/zinc/61/45/40/351614540.db2.gz PFMBJLLIEKDAEK-UHFFFAOYSA-N 1 0 177.251 1.019 40 0 ADABRO c1cc([C@@H]2CCC[NH2+]2)n2ccnc2n1 72187593 351614656 /nfs/dbraw/zinc/61/46/56/351614656.db2.gz HPHZYKNWMVBKKR-QMMMGPOBSA-N 1 0 188.234 1.154 40 0 ADABRO C[C@@H]1CN(C(=O)CC(C)(C)C)CC[NH2+]1 71978895 351614973 /nfs/dbraw/zinc/61/49/73/351614973.db2.gz HZALTKQWKPCGSD-SECBINFHSA-N 1 0 198.310 1.243 40 0 ADABRO c1ncc([C@@H]2CCCC[NH2+]2)o1 72187626 351615018 /nfs/dbraw/zinc/61/50/18/351615018.db2.gz YAYCXZKKZCGHAY-ZETCQYMHSA-N 1 0 152.197 1.489 40 0 ADABRO c1ncc([C@H]2CCCC[NH2+]2)o1 72187627 351615096 /nfs/dbraw/zinc/61/50/96/351615096.db2.gz YAYCXZKKZCGHAY-SSDOTTSWSA-N 1 0 152.197 1.489 40 0 ADABRO CCOc1ccccc1[C@H](O)CC[NH3+] 72206730 351615507 /nfs/dbraw/zinc/61/55/07/351615507.db2.gz JBNLSRIFMKAZQB-SNVBAGLBSA-N 1 0 195.262 1.468 40 0 ADABRO CCO[C@H](CC)C1CC[NH2+]CC1 72207914 351615891 /nfs/dbraw/zinc/61/58/91/351615891.db2.gz IFGOKWDKCINFNX-SNVBAGLBSA-N 1 0 171.284 1.801 40 0 ADABRO CCOc1cccc([C@@](C)(O)C[NH3+])c1 72209366 351615688 /nfs/dbraw/zinc/61/56/88/351615688.db2.gz IZJJNJBDYHBAPZ-NSHDSACASA-N 1 0 195.262 1.252 40 0 ADABRO c1ncc(CO[C@H]2CCC[NH2+]C2)s1 72203792 351615708 /nfs/dbraw/zinc/61/57/08/351615708.db2.gz XKHPLNOJRPPVMC-QMMMGPOBSA-N 1 0 198.291 1.412 40 0 ADABRO CCOc1ccccc1[C@@H](O)CC[NH3+] 72206731 351615839 /nfs/dbraw/zinc/61/58/39/351615839.db2.gz JBNLSRIFMKAZQB-JTQLQIEISA-N 1 0 195.262 1.468 40 0 ADABRO c1ncc(CO[C@@H]2CCC[NH2+]C2)s1 72203791 351615844 /nfs/dbraw/zinc/61/58/44/351615844.db2.gz XKHPLNOJRPPVMC-MRVPVSSYSA-N 1 0 198.291 1.412 40 0 ADABRO CCO[C@@H](CC)C1CC[NH2+]CC1 72207913 351615851 /nfs/dbraw/zinc/61/58/51/351615851.db2.gz IFGOKWDKCINFNX-JTQLQIEISA-N 1 0 171.284 1.801 40 0 ADABRO OCc1cc2c[nH+]ccc2[nH]1 72206959 351615882 /nfs/dbraw/zinc/61/58/82/351615882.db2.gz MKYDBLQDIMYZMT-UHFFFAOYSA-N 1 0 148.165 1.055 40 0 ADABRO CCOc1cccc([C@](C)(O)C[NH3+])c1 72209365 351615909 /nfs/dbraw/zinc/61/59/09/351615909.db2.gz IZJJNJBDYHBAPZ-LLVKDONJSA-N 1 0 195.262 1.252 40 0 ADABRO CCO[C@@H](C)[C@H]1CCC[NH2+]C1 72207889 351615992 /nfs/dbraw/zinc/61/59/92/351615992.db2.gz NMXWJGSUGKMHGU-IUCAKERBSA-N 1 0 157.257 1.411 40 0 ADABRO C[C@@H](c1ccccn1)[N@@H+]1CC[C@H](O)C1 72203876 351616105 /nfs/dbraw/zinc/61/61/05/351616105.db2.gz NWAXJZRBUAJSCV-UWVGGRQHSA-N 1 0 192.262 1.209 40 0 ADABRO CCO[C@H](C)C1CC[NH2+]CC1 72207910 351616142 /nfs/dbraw/zinc/61/61/42/351616142.db2.gz WNMDJEXVRPEEMS-MRVPVSSYSA-N 1 0 157.257 1.411 40 0 ADABRO CCO[C@@H](C)[C@@H]1CCC[NH2+]C1 72207887 351616157 /nfs/dbraw/zinc/61/61/57/351616157.db2.gz NMXWJGSUGKMHGU-DTWKUNHWSA-N 1 0 157.257 1.411 40 0 ADABRO CCO[C@H](C)[C@H]1CCC[NH2+]C1 72207890 351616301 /nfs/dbraw/zinc/61/63/01/351616301.db2.gz NMXWJGSUGKMHGU-BDAKNGLRSA-N 1 0 157.257 1.411 40 0 ADABRO CCO[C@@H](C)C1CC[NH2+]CC1 72207909 351616330 /nfs/dbraw/zinc/61/63/30/351616330.db2.gz WNMDJEXVRPEEMS-QMMMGPOBSA-N 1 0 157.257 1.411 40 0 ADABRO CCOc1ncc([C@H](C)[NH3+])cc1C 72222098 351616464 /nfs/dbraw/zinc/61/64/64/351616464.db2.gz YTXMPZDVIAYLBB-QMMMGPOBSA-N 1 0 180.251 1.808 40 0 ADABRO CCOc1ncc([C@@H](C)[NH3+])cc1C 72222097 351616475 /nfs/dbraw/zinc/61/64/75/351616475.db2.gz YTXMPZDVIAYLBB-MRVPVSSYSA-N 1 0 180.251 1.808 40 0 ADABRO CCOc1ncccc1[C@H]1CCC[NH2+]1 72211822 351616488 /nfs/dbraw/zinc/61/64/88/351616488.db2.gz MTZFUJLIPVOTPL-SNVBAGLBSA-N 1 0 192.262 1.905 40 0 ADABRO CCOc1ncccc1[C@@H]1CCC[NH2+]1 72211821 351616539 /nfs/dbraw/zinc/61/65/39/351616539.db2.gz MTZFUJLIPVOTPL-JTQLQIEISA-N 1 0 192.262 1.905 40 0 ADABRO CCOc1ncc(C[NH3+])cc1C 72222087 351616767 /nfs/dbraw/zinc/61/67/67/351616767.db2.gz VGUSIBYAQVIFGN-UHFFFAOYSA-N 1 0 166.224 1.247 40 0 ADABRO CCOc1ncc(C[NH2+]C)cc1C 72222104 351616931 /nfs/dbraw/zinc/61/69/31/351616931.db2.gz JDASECFTIKPDMK-UHFFFAOYSA-N 1 0 180.251 1.508 40 0 ADABRO CCOc1cc(C)c([C@H](C)[NH3+])cn1 72223134 351616976 /nfs/dbraw/zinc/61/69/76/351616976.db2.gz RLGPVVWQPATWAX-QMMMGPOBSA-N 1 0 180.251 1.808 40 0 ADABRO CCOc1cc(C)c(C[NH3+])cn1 72223123 351616999 /nfs/dbraw/zinc/61/69/99/351616999.db2.gz UIYBXHMNNPPYDF-UHFFFAOYSA-N 1 0 166.224 1.247 40 0 ADABRO CCOc1ccc([C@@H]2CCC[NH2+]2)cn1 72211761 351617067 /nfs/dbraw/zinc/61/70/67/351617067.db2.gz BEBBVECDGLCDLC-JTQLQIEISA-N 1 0 192.262 1.905 40 0 ADABRO CCOc1cc(C)c([C@@H](C)[NH3+])cn1 72223133 351617198 /nfs/dbraw/zinc/61/71/98/351617198.db2.gz RLGPVVWQPATWAX-MRVPVSSYSA-N 1 0 180.251 1.808 40 0 ADABRO CCOc1cc(C)c(C[NH2+]C)cn1 72223140 351617213 /nfs/dbraw/zinc/61/72/13/351617213.db2.gz LAJAEVZSUIRFCR-UHFFFAOYSA-N 1 0 180.251 1.508 40 0 ADABRO CCOc1ccc(C[NH2+]C)c(C)n1 72224184 351617502 /nfs/dbraw/zinc/61/75/02/351617502.db2.gz IDCOELALLVBHBB-UHFFFAOYSA-N 1 0 180.251 1.508 40 0 ADABRO C[C@@H]1[NH2+]CCc2[nH]ccc21 72231543 351617589 /nfs/dbraw/zinc/61/75/89/351617589.db2.gz GKQMTWAGFAGFEI-LURJTMIESA-N 1 0 136.198 1.221 40 0 ADABRO CCOc1ccc([C@H](C)[NH3+])c(C)n1 72224178 351617594 /nfs/dbraw/zinc/61/75/94/351617594.db2.gz WNZLHERFRZZFBT-ZETCQYMHSA-N 1 0 180.251 1.808 40 0 ADABRO CCOc1ccc([C@H](C)[NH3+])cn1 72225166 351617759 /nfs/dbraw/zinc/61/77/59/351617759.db2.gz JRFFZJAEACXLIE-ZETCQYMHSA-N 1 0 166.224 1.500 40 0 ADABRO CCOc1ccc([C@@H]([NH3+])CC)cn1 72225167 351617962 /nfs/dbraw/zinc/61/79/62/351617962.db2.gz HZRGGRDVELEROU-VIFPVBQESA-N 1 0 180.251 1.890 40 0 ADABRO CCOc1ccc(C[NH3+])c(C)n1 72224167 351617965 /nfs/dbraw/zinc/61/79/65/351617965.db2.gz DJQFESINLHGSSI-UHFFFAOYSA-N 1 0 166.224 1.247 40 0 ADABRO c1cc([C@H]2CCC[N@H+]2CC2CC2)n[nH]1 72350812 351619802 /nfs/dbraw/zinc/61/98/02/351619802.db2.gz JFASALDUBROIDZ-LLVKDONJSA-N 1 0 191.278 1.957 40 0 ADABRO OCC[N@@H+]1CCC[C@H]1c1ccccn1 72381339 351620017 /nfs/dbraw/zinc/62/00/17/351620017.db2.gz ZVJAMNGXAYDCOZ-NSHDSACASA-N 1 0 192.262 1.211 40 0 ADABRO OCC[N@@H+]1CCC[C@@H]1c1ccccn1 72381340 351620066 /nfs/dbraw/zinc/62/00/66/351620066.db2.gz ZVJAMNGXAYDCOZ-LLVKDONJSA-N 1 0 192.262 1.211 40 0 ADABRO c1cc([C@@H]2CCC[N@H+]2CC2CC2)n[nH]1 72350811 351619912 /nfs/dbraw/zinc/61/99/12/351619912.db2.gz JFASALDUBROIDZ-NSHDSACASA-N 1 0 191.278 1.957 40 0 ADABRO c1csc(C[C@@H]2CC[NH2+]C2)n1 72344189 351620075 /nfs/dbraw/zinc/62/00/75/351620075.db2.gz QPBSYJHLSRVXPD-ZETCQYMHSA-N 1 0 168.265 1.295 40 0 ADABRO CC(C)C[C@H]([NH3+])C(=O)C1CC1 74342672 351620895 /nfs/dbraw/zinc/62/08/95/351620895.db2.gz BYLYWKGEVIFLDR-QMMMGPOBSA-N 1 0 155.241 1.339 40 0 ADABRO CC(C)C[C@@H]([NH3+])C(=O)C1CC1 74342673 351620971 /nfs/dbraw/zinc/62/09/71/351620971.db2.gz BYLYWKGEVIFLDR-MRVPVSSYSA-N 1 0 155.241 1.339 40 0 ADABRO CC[C@@H](C)NC(=O)C1CC[NH+](C)CC1 74707284 351623189 /nfs/dbraw/zinc/62/31/89/351623189.db2.gz RNAKYCJOVFWRCE-SECBINFHSA-N 1 0 198.310 1.243 40 0 ADABRO O[C@H]1CCC[NH2+][C@H]1Cc1ccccc1 76635133 351625165 /nfs/dbraw/zinc/62/51/65/351625165.db2.gz XOYVZRSYNJRZFN-RYUDHWBXSA-N 1 0 191.274 1.342 40 0 ADABRO c1cc(C[C@H]2CCC[NH2+]C2)ccn1 76601597 351625331 /nfs/dbraw/zinc/62/53/31/351625331.db2.gz OPAWRULAUSLMKC-LLVKDONJSA-N 1 0 176.263 1.624 40 0 ADABRO c1cc(C[C@@H]2CCC[NH2+]C2)ccn1 76601595 351625385 /nfs/dbraw/zinc/62/53/85/351625385.db2.gz OPAWRULAUSLMKC-NSHDSACASA-N 1 0 176.263 1.624 40 0 ADABRO C[C@@H]1CC[C@H]([NH3+])C1(C)C 78141447 351626288 /nfs/dbraw/zinc/62/62/88/351626288.db2.gz SDQIYVVFPJMCGM-RQJHMYQMSA-N 1 0 127.231 1.770 40 0 ADABRO Cc1c(C=O)ccn1-c1cc[nH+]cc1 78582612 351627246 /nfs/dbraw/zinc/62/72/46/351627246.db2.gz JROLWTBZKGLEIO-UHFFFAOYSA-N 1 0 186.214 1.993 40 0 ADABRO Cc1ccncc1[C@H]([NH3+])C1CC1 78677870 351628819 /nfs/dbraw/zinc/62/88/19/351628819.db2.gz IDTNSHHOWZNEFJ-SNVBAGLBSA-N 1 0 162.236 1.800 40 0 ADABRO c1cc(SC[C@@H]2CCC[NH2+]2)ccn1 79440711 351629870 /nfs/dbraw/zinc/62/98/70/351629870.db2.gz HVLUGHOTNDMIAV-VIFPVBQESA-N 1 0 194.303 1.926 40 0 ADABRO c1cc(SC[C@H]2CCC[NH2+]2)ccn1 79440715 351629950 /nfs/dbraw/zinc/62/99/50/351629950.db2.gz HVLUGHOTNDMIAV-SECBINFHSA-N 1 0 194.303 1.926 40 0 ADABRO C[C@@H](c1nccs1)N(C)CCO 79436076 351630009 /nfs/dbraw/zinc/63/00/09/351630009.db2.gz WFPRGNNCRPALMV-ZETCQYMHSA-N 1 0 186.280 1.128 40 0 ADABRO OCCN(Cc1cncs1)C1CC1 79422008 351630153 /nfs/dbraw/zinc/63/01/53/351630153.db2.gz HIIHIUZMPMORMC-UHFFFAOYSA-N 1 0 198.291 1.100 40 0 ADABRO C[C@@H](c1nccs1)N(C)CC[NH3+] 79436096 351630355 /nfs/dbraw/zinc/63/03/55/351630355.db2.gz AWZDHNFBJANCJO-ZETCQYMHSA-N 1 0 185.296 1.095 40 0 ADABRO CC(C)([NH3+])Cc1cn2ccccc2n1 80441425 351631463 /nfs/dbraw/zinc/63/14/63/351631463.db2.gz VABIJUQAXCIELM-UHFFFAOYSA-N 1 0 189.262 1.614 40 0 in-vitro ADABRO O=C([C@H]1CCCCC[NH2+]1)N1CCCC1 80992907 351632155 /nfs/dbraw/zinc/63/21/55/351632155.db2.gz DQQJWDDZFGQQJJ-SNVBAGLBSA-N 1 0 196.294 1.141 40 0 ADABRO CC(C)NC(=O)[C@H]1CCCCC[NH2+]1 80992948 351632198 /nfs/dbraw/zinc/63/21/98/351632198.db2.gz ZSFQOHRKLISICK-SECBINFHSA-N 1 0 184.283 1.043 40 0 ADABRO CCN(CC)C(=O)[C@H]1CCCCC[NH2+]1 80992931 351632236 /nfs/dbraw/zinc/63/22/36/351632236.db2.gz DCEAQKAIHKVOCJ-SNVBAGLBSA-N 1 0 198.310 1.387 40 0 ADABRO CC(C)NC(=O)[C@@H]1CCCCC[NH2+]1 80992946 351632305 /nfs/dbraw/zinc/63/23/05/351632305.db2.gz ZSFQOHRKLISICK-VIFPVBQESA-N 1 0 184.283 1.043 40 0 ADABRO CCN(CC)C(=O)[C@@H]1CCCCC[NH2+]1 80992929 351632361 /nfs/dbraw/zinc/63/23/61/351632361.db2.gz DCEAQKAIHKVOCJ-JTQLQIEISA-N 1 0 198.310 1.387 40 0 ADABRO CC(C)CNC(=O)[C@@H]1CCC[N@H+](C)C1 82299815 351635588 /nfs/dbraw/zinc/63/55/88/351635588.db2.gz BFXLESTWHRMBRJ-SNVBAGLBSA-N 1 0 198.310 1.100 40 0 ADABRO CC[C@@H](C)NC(=O)[C@@H]1CCC[N@H+](C)C1 82300228 351635824 /nfs/dbraw/zinc/63/58/24/351635824.db2.gz PAHLXPCBKADMHZ-NXEZZACHSA-N 1 0 198.310 1.243 40 0 ADABRO CC(C)CNC(=O)[C@H]1CCC[N@H+](C)C1 82299817 351635949 /nfs/dbraw/zinc/63/59/49/351635949.db2.gz BFXLESTWHRMBRJ-JTQLQIEISA-N 1 0 198.310 1.100 40 0 ADABRO CC[C@@H](C)NC(=O)[C@H]1CCC[N@H+](C)C1 82300230 351636237 /nfs/dbraw/zinc/63/62/37/351636237.db2.gz PAHLXPCBKADMHZ-ZJUUUORDSA-N 1 0 198.310 1.243 40 0 ADABRO O[C@@H]1CC[NH2+]C2(CCCCC2)C1 82401280 351636908 /nfs/dbraw/zinc/63/69/08/351636908.db2.gz KPIRHAXWIZECRR-SECBINFHSA-N 1 0 169.268 1.434 40 0 ADABRO C[C@H]([NH3+])CN(C)CCc1ccccc1 82594587 351640590 /nfs/dbraw/zinc/64/05/90/351640590.db2.gz PFSNCZZKUYEYLH-NSHDSACASA-N 1 0 192.306 1.508 40 0 ADABRO C[C@@H]([NH3+])CN(C)CCc1ccccc1 82594588 351640645 /nfs/dbraw/zinc/64/06/45/351640645.db2.gz PFSNCZZKUYEYLH-LLVKDONJSA-N 1 0 192.306 1.508 40 0 ADABRO CC(C)(O)C[NH2+]C1CCSCC1 82687402 351641173 /nfs/dbraw/zinc/64/11/73/351641173.db2.gz FFGNHNWUBOPDSX-UHFFFAOYSA-N 1 0 189.324 1.243 40 0 ADABRO O[C@H]1C[NH2+]CC[C@@H]1Cc1ccccc1 82890244 351642366 /nfs/dbraw/zinc/64/23/66/351642366.db2.gz DTNACGVJQYLRDI-NEPJUHHUSA-N 1 0 191.274 1.200 40 0 ADABRO c1ccc([C@H]2CC[NH2+]CCO2)nc1 82870422 351642641 /nfs/dbraw/zinc/64/26/41/351642641.db2.gz GXEWVSCQCDEDAT-SNVBAGLBSA-N 1 0 178.235 1.133 40 0 ADABRO C[C@@H]1C[NH2+]C[C@H](C(F)(F)F)C1 82852619 351642699 /nfs/dbraw/zinc/64/26/99/351642699.db2.gz XXBJCIIBRFCJDH-NTSWFWBYSA-N 1 0 167.174 1.794 40 0 ADABRO OCC[C@H]1CC[N@@H+]1Cc1ccccc1 83301065 351644267 /nfs/dbraw/zinc/64/42/67/351644267.db2.gz TZFBCGNKWVKKQZ-GFCCVEGCSA-N 1 0 191.274 1.643 40 0 ADABRO CC(C)(O)C[NH2+][C@@H]1CCCSC1 83461680 351645167 /nfs/dbraw/zinc/64/51/67/351645167.db2.gz ANEVPDOFRPGBEM-MRVPVSSYSA-N 1 0 189.324 1.243 40 0 ADABRO CC(C)(O)C[NH2+][C@H]1CCCSC1 83461681 351645729 /nfs/dbraw/zinc/64/57/29/351645729.db2.gz ANEVPDOFRPGBEM-QMMMGPOBSA-N 1 0 189.324 1.243 40 0 ADABRO C[C@@H]1[NH2+]CCc2occc21 84327405 351649692 /nfs/dbraw/zinc/64/96/92/351649692.db2.gz RLJDCIYRSLABTQ-LURJTMIESA-N 1 0 137.182 1.486 40 0 ADABRO CC(C)C(=O)[C@H]1CCCC[NH2+]1 84328862 351649796 /nfs/dbraw/zinc/64/97/96/351649796.db2.gz YQDFHMVXGVIJQP-MRVPVSSYSA-N 1 0 155.241 1.354 40 0 ADABRO CC(C)C(=O)[C@@H]1CCCC[NH2+]1 84328859 351649864 /nfs/dbraw/zinc/64/98/64/351649864.db2.gz YQDFHMVXGVIJQP-QMMMGPOBSA-N 1 0 155.241 1.354 40 0 ADABRO C[C@@](O)(C1CC1)[C@H]1CCC[NH2+]C1 84375046 351650603 /nfs/dbraw/zinc/65/06/03/351650603.db2.gz ZYQZGCRFTSXCOJ-VHSXEESVSA-N 1 0 169.268 1.147 40 0 ADABRO O[C@@]1(c2ccccc2)CCCC[NH2+]C1 84351559 351650874 /nfs/dbraw/zinc/65/08/74/351650874.db2.gz QDCDVWOCHLKSFC-LBPRGKRZSA-N 1 0 191.274 1.648 40 0 in-vitro ADABRO C[C@@](O)(C1CC1)[C@@H]1CCC[NH2+]C1 84375044 351650901 /nfs/dbraw/zinc/65/09/01/351650901.db2.gz ZYQZGCRFTSXCOJ-NXEZZACHSA-N 1 0 169.268 1.147 40 0 ADABRO CC(C)CCC(=O)C1CC[NH2+]CC1 84344395 351650905 /nfs/dbraw/zinc/65/09/05/351650905.db2.gz OFIAVKQNXMKVFR-UHFFFAOYSA-N 1 0 183.295 1.991 40 0 ADABRO O[C@]1(c2ccccc2)CCCC[NH2+]C1 84351562 351650968 /nfs/dbraw/zinc/65/09/68/351650968.db2.gz QDCDVWOCHLKSFC-GFCCVEGCSA-N 1 0 191.274 1.648 40 0 in-vitro ADABRO C[C@@H]1C(=O)N(CC[NH3+])c2ccccc21 84768426 351651594 /nfs/dbraw/zinc/65/15/94/351651594.db2.gz JJRWVHFYEAEPBJ-QMMMGPOBSA-N 1 0 190.246 1.095 40 0 ADABRO CC(C)COCC1(C[NH3+])CCC1 85390399 351653730 /nfs/dbraw/zinc/65/37/30/351653730.db2.gz NLEZWBSXRSCLEF-UHFFFAOYSA-N 1 0 171.284 1.788 40 0 ADABRO CC(C)C[C@H](O)C1(C[NH3+])CC(C)C1 85396470 351653820 /nfs/dbraw/zinc/65/38/20/351653820.db2.gz NLDWBORCQCDVJJ-YVNMAJEFSA-N 1 0 185.311 1.768 40 0 ADABRO CC(C)COCC1(C[NH3+])CC1 85390262 351653852 /nfs/dbraw/zinc/65/38/52/351653852.db2.gz ZMNWWUQADGYJEI-UHFFFAOYSA-N 1 0 157.257 1.398 40 0 ADABRO CC(C)C[C@@H](O)C1(C[NH3+])CC(C)C1 85396467 351653902 /nfs/dbraw/zinc/65/39/02/351653902.db2.gz NLDWBORCQCDVJJ-HSOILSAZSA-N 1 0 185.311 1.768 40 0 ADABRO CC(C)CNC1=[NH+]CCCC1 86454368 351654629 /nfs/dbraw/zinc/65/46/29/351654629.db2.gz AJUDLLRVGOKUAJ-UHFFFAOYSA-N 1 0 154.257 1.814 40 0 ADABRO Clc1cnccc1O[C@@H]1CC[NH2+]C1 86840399 351656028 /nfs/dbraw/zinc/65/60/28/351656028.db2.gz LUZOBQUNDFLZLG-SSDOTTSWSA-N 1 0 198.653 1.476 40 0 ADABRO Clc1cnccc1O[C@H]1CC[NH2+]C1 86840402 351656210 /nfs/dbraw/zinc/65/62/10/351656210.db2.gz LUZOBQUNDFLZLG-ZETCQYMHSA-N 1 0 198.653 1.476 40 0 ADABRO c1cc2c(c[nH+]1)NCCCN2C1CC1 87260641 351658462 /nfs/dbraw/zinc/65/84/62/351658462.db2.gz VNPAHYSPKGTLKX-UHFFFAOYSA-N 1 0 189.262 1.866 40 0 ADABRO c1cc(SC[C@H]2CC[NH2+]C2)ccn1 87110551 351658561 /nfs/dbraw/zinc/65/85/61/351658561.db2.gz XENPSTFBNIIVPM-VIFPVBQESA-N 1 0 194.303 1.783 40 0 ADABRO c1cc(SC[C@@H]2CC[NH2+]C2)ccn1 87110550 351658715 /nfs/dbraw/zinc/65/87/15/351658715.db2.gz XENPSTFBNIIVPM-SECBINFHSA-N 1 0 194.303 1.783 40 0 ADABRO C[NH2+]Cc1ccccc1OCCF 87774241 351660482 /nfs/dbraw/zinc/66/04/82/351660482.db2.gz CJXADCVXSIXIIU-UHFFFAOYSA-N 1 0 183.226 1.754 40 0 ADABRO C[NH2+]Cc1cccc(OCCF)c1 87774258 351660662 /nfs/dbraw/zinc/66/06/62/351660662.db2.gz PENXBOZGYKCGMZ-UHFFFAOYSA-N 1 0 183.226 1.754 40 0 ADABRO CC(C)C[NH2+]Cc1cnn(CCF)c1 87777136 351660783 /nfs/dbraw/zinc/66/07/83/351660783.db2.gz KSUOTPLVAFJZCP-UHFFFAOYSA-N 1 0 199.273 1.598 40 0 ADABRO C[NH2+]Cc1ccc(OCCF)cc1 87774236 351660900 /nfs/dbraw/zinc/66/09/00/351660900.db2.gz YCNSDSAAFAUOOB-UHFFFAOYSA-N 1 0 183.226 1.754 40 0 ADABRO [NH3+]Cc1ccccc1OCCF 87774086 351661203 /nfs/dbraw/zinc/66/12/03/351661203.db2.gz NZRIPQLGGODNNB-UHFFFAOYSA-N 1 0 169.199 1.494 40 0 ADABRO OCCCC[C@H]1CCC[NH2+]C1 90729948 351664988 /nfs/dbraw/zinc/66/49/88/351664988.db2.gz WBJCLHYKMKWCOQ-VIFPVBQESA-N 1 0 157.257 1.149 40 0 ADABRO OCCCC[C@@H]1CCC[NH2+]C1 90729949 351665262 /nfs/dbraw/zinc/66/52/62/351665262.db2.gz WBJCLHYKMKWCOQ-SECBINFHSA-N 1 0 157.257 1.149 40 0 ADABRO OCC1CCC2(CC[NH2+]C2)CC1 95078470 351667015 /nfs/dbraw/zinc/66/70/15/351667015.db2.gz RYHJFNVHJNHRJX-UHFFFAOYSA-N 1 0 169.268 1.149 40 0 ADABRO CCN(CC)C(=O)CC[C@@H]1CCC[NH2+]1 95095607 351668942 /nfs/dbraw/zinc/66/89/42/351668942.db2.gz IUOFSCTYLHPWHH-JTQLQIEISA-N 1 0 198.310 1.387 40 0 ADABRO CCOc1cc(C[NH3+])cc(F)c1C 95095531 351669278 /nfs/dbraw/zinc/66/92/78/351669278.db2.gz SCPJRDHTFOYSAG-UHFFFAOYSA-N 1 0 183.226 1.992 40 0 ADABRO C[C@@H]1C(=O)CC[NH2+]C12CCCC2 95635381 351670843 /nfs/dbraw/zinc/67/08/43/351670843.db2.gz IPYOMQHKMYFRNE-MRVPVSSYSA-N 1 0 167.252 1.498 40 0 in-vitro ADABRO CC(=O)OCCCC1CC[NH2+]CC1 95635425 351670875 /nfs/dbraw/zinc/67/08/75/351670875.db2.gz HIHVJFDBWAVQNE-UHFFFAOYSA-N 1 0 185.267 1.329 40 0 ADABRO OC[C@H]1C[NH2+][C@@H](c2ccccc2)C1 95642611 351671050 /nfs/dbraw/zinc/67/10/50/351671050.db2.gz QHPYKIZECCDSBN-MWLCHTKSSA-N 1 0 177.247 1.330 40 0 ADABRO OC[C@H]1C[NH2+][C@H](c2ccccc2)C1 95642610 351671124 /nfs/dbraw/zinc/67/11/24/351671124.db2.gz QHPYKIZECCDSBN-KOLCDFICSA-N 1 0 177.247 1.330 40 0 ADABRO CC[C@@H](C)[C@@H]1COCC[NH2+]1 95627083 351671138 /nfs/dbraw/zinc/67/11/38/351671138.db2.gz OWGVQPIIJMNYNR-SFYZADRCSA-N 1 0 143.230 1.021 40 0 ADABRO OC[C@@H]1C[NH2+][C@@H](c2ccccc2)C1 95642609 351671170 /nfs/dbraw/zinc/67/11/70/351671170.db2.gz 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/nfs/dbraw/zinc/67/95/80/351679580.db2.gz NGHIQYJXJVTYDP-WDEREUQCSA-N 1 0 182.311 1.326 40 0 ADABRO c1coc(CN2C[C@@H]3CC[NH2+][C@@H]3C2)c1 96054050 351679872 /nfs/dbraw/zinc/67/98/72/351679872.db2.gz BAYXSLMMPCJKIP-GXSJLCMTSA-N 1 0 192.262 1.073 40 0 ADABRO OC[C@H]1C[C@@H]1C[NH2+]Cc1ccccc1 96509404 351680458 /nfs/dbraw/zinc/68/04/58/351680458.db2.gz JOULUYVTYDSGRA-VXGBXAGGSA-N 1 0 191.274 1.405 40 0 ADABRO OCC[C@@H]1CC[C@@H](C(F)(F)F)C[NH2+]1 96509862 351680398 /nfs/dbraw/zinc/68/03/98/351680398.db2.gz ZSHANFHKOLYSFI-RQJHMYQMSA-N 1 0 197.200 1.299 40 0 ADABRO OCC[C@H]1CC[C@@H](C(F)(F)F)C[NH2+]1 96509861 351680720 /nfs/dbraw/zinc/68/07/20/351680720.db2.gz ZSHANFHKOLYSFI-RNFRBKRXSA-N 1 0 197.200 1.299 40 0 ADABRO C[C@@H]1CC[NH2+]C[C@H]1C(F)(F)F 96509859 351680746 /nfs/dbraw/zinc/68/07/46/351680746.db2.gz CDHFPJWHGHVQHY-PHDIDXHHSA-N 1 0 167.174 1.794 40 0 ADABRO OC[C@H]1C[C@H]1C[NH2+]Cc1ccccc1 96509403 351680883 /nfs/dbraw/zinc/68/08/83/351680883.db2.gz JOULUYVTYDSGRA-NWDGAFQWSA-N 1 0 191.274 1.405 40 0 ADABRO c1nn(C2CCCC2)c2c1CC[NH2+]C2 96515724 351681405 /nfs/dbraw/zinc/68/14/05/351681405.db2.gz ZTMPQOYZAJXNMP-UHFFFAOYSA-N 1 0 191.278 1.644 40 0 ADABRO OCC[C@@H]1CC[C@H](C(F)(F)F)C[NH2+]1 96509864 351681436 /nfs/dbraw/zinc/68/14/36/351681436.db2.gz ZSHANFHKOLYSFI-BQBZGAKWSA-N 1 0 197.200 1.299 40 0 ADABRO CC(C)[N@@H+]1CCc2[nH]c(=O)ccc2C1 96510611 351681545 /nfs/dbraw/zinc/68/15/45/351681545.db2.gz PQTUCWFOGYMXGQ-UHFFFAOYSA-N 1 0 192.262 1.141 40 0 ADABRO CC(C)CCn1ccc([C@H](C)[NH3+])n1 96524119 351681704 /nfs/dbraw/zinc/68/17/04/351681704.db2.gz STHUBBIZTHQBNR-VIFPVBQESA-N 1 0 181.283 1.949 40 0 ADABRO c1nc([C@@H]2CCCC[NH2+]2)n(C2CC2)n1 96524334 351681762 /nfs/dbraw/zinc/68/17/62/351681762.db2.gz XCHGLDQZCMAFAO-VIFPVBQESA-N 1 0 192.266 1.428 40 0 ADABRO c1nc([C@H]2CCCC[NH2+]2)n(C2CC2)n1 96524335 351681839 /nfs/dbraw/zinc/68/18/39/351681839.db2.gz XCHGLDQZCMAFAO-SECBINFHSA-N 1 0 192.266 1.428 40 0 ADABRO CC(C)CCn1ccc([C@@H](C)[NH3+])n1 96524118 351681849 /nfs/dbraw/zinc/68/18/49/351681849.db2.gz STHUBBIZTHQBNR-SECBINFHSA-N 1 0 181.283 1.949 40 0 ADABRO OCC[NH2+]CCCC1CCC1 96528612 351682461 /nfs/dbraw/zinc/68/24/61/351682461.db2.gz WQUXRYITCBKFFE-UHFFFAOYSA-N 1 0 157.257 1.149 40 0 ADABRO OCCC[NH2+]CCCC1CCC1 96528619 351682504 /nfs/dbraw/zinc/68/25/04/351682504.db2.gz FHTBXGMOEXRNQJ-UHFFFAOYSA-N 1 0 171.284 1.539 40 0 ADABRO CCOCc1cccc(OCC[NH3+])c1 96525783 351682552 /nfs/dbraw/zinc/68/25/52/351682552.db2.gz KIFJLTWQKYDKIA-UHFFFAOYSA-N 1 0 195.262 1.561 40 0 ADABRO NC(=[NH2+])Cc1cccc(Cl)c1F 96868466 351683826 /nfs/dbraw/zinc/68/38/26/351683826.db2.gz JTZSVXCCJGYCBM-UHFFFAOYSA-N 1 0 186.617 1.958 40 0 ADABRO CC(C)[C@H](F)C1CC[NH2+]CC1 107258004 351719070 /nfs/dbraw/zinc/71/90/70/351719070.db2.gz ZPBWBPHNOHFWJD-VIFPVBQESA-N 1 0 159.248 1.980 40 0 ADABRO C#[N+]c1ccc2c(c1)C(=O)NCO2 100008154 351686339 /nfs/dbraw/zinc/68/63/39/351686339.db2.gz OMXNFSFDSWCWEZ-UHFFFAOYSA-N 1 0 174.159 1.317 40 0 ADABRO Oc1c[nH+]cc2c1NCCC2 100043056 351687900 /nfs/dbraw/zinc/68/79/00/351687900.db2.gz CHEZRVJHADQEMZ-UHFFFAOYSA-N 1 0 150.181 1.145 40 0 ADABRO C[C@H](F)[C@H]1CCC[NH2+]C1 107272408 351719266 /nfs/dbraw/zinc/71/92/66/351719266.db2.gz FRQZHLXDSMDLKQ-BQBZGAKWSA-N 1 0 131.194 1.344 40 0 ADABRO c1ccc2c(c1)CN1CCCC1=[NH+]2 100153587 351691177 /nfs/dbraw/zinc/69/11/77/351691177.db2.gz WUFQLZTXIWKION-UHFFFAOYSA-O 1 0 173.239 1.817 40 0 ADABRO CC(C)C(=O)N[C@H]1CC[C@H]([NH3+])CC1 100809960 351701964 /nfs/dbraw/zinc/70/19/64/351701964.db2.gz ZGKOBTGTGOSXPP-DTORHVGOSA-N 1 0 184.283 1.029 40 0 ADABRO C[N@@H+]1[C@H]2CC(=O)C[C@@H]1[C@H]1CC[C@@H]12 101036655 351703319 /nfs/dbraw/zinc/70/33/19/351703319.db2.gz XWTTYKPHMGOXER-AATLWQCWSA-N 1 0 165.236 1.058 40 0 ADABRO CC1=CC[C@@H](C)[NH2+]C1 104628779 351714727 /nfs/dbraw/zinc/71/47/27/351714727.db2.gz VFOFVNHARSXZJF-SSDOTTSWSA-N 1 0 111.188 1.315 40 0 ADABRO C#[N+]c1cccc(N)c1 104899467 351715490 /nfs/dbraw/zinc/71/54/90/351715490.db2.gz GIHNRKGWULZCLQ-UHFFFAOYSA-N 1 0 118.139 1.820 40 0 ADABRO C[C@H](F)[C@@H]1CCCC[NH2+]1 107272414 351718726 /nfs/dbraw/zinc/71/87/26/351718726.db2.gz XMPNKJMBBGPHHW-BQBZGAKWSA-N 1 0 131.194 1.487 40 0 ADABRO CC[C@H](F)[C@H]1CCC[NH2+]C1 107272914 351718748 /nfs/dbraw/zinc/71/87/48/351718748.db2.gz WBUSQBOBJBUVOL-YUMQZZPRSA-N 1 0 145.221 1.734 40 0 ADABRO CC(C)[C@@H](F)[C@H]1CCC[NH2+]C1 107258001 351718755 /nfs/dbraw/zinc/71/87/55/351718755.db2.gz ZLVVUMYVTNZLSB-DTWKUNHWSA-N 1 0 159.248 1.980 40 0 ADABRO C[C@H](F)C1CC[NH2+]CC1 107272392 351718764 /nfs/dbraw/zinc/71/87/64/351718764.db2.gz NPBIVHYPNXBHMX-LURJTMIESA-N 1 0 131.194 1.344 40 0 ADABRO CC(C)[C@@H](F)[C@@H]1CCC[NH2+]1 107273018 351718827 /nfs/dbraw/zinc/71/88/27/351718827.db2.gz CBVUARFGEMHFNM-JGVFFNPUSA-N 1 0 145.221 1.733 40 0 ADABRO CC(C)c1ncccc1C[NH3+] 107273511 351718836 /nfs/dbraw/zinc/71/88/36/351718836.db2.gz GUXPDLIBBXZSEL-UHFFFAOYSA-N 1 0 150.225 1.664 40 0 ADABRO CC(C)[C@H](F)[C@@H]1CCC[NH2+]C1 107257993 351718904 /nfs/dbraw/zinc/71/89/04/351718904.db2.gz 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/nfs/dbraw/zinc/71/92/61/351719261.db2.gz XMPNKJMBBGPHHW-RQJHMYQMSA-N 1 0 131.194 1.487 40 0 ADABRO C[C@H]([NH3+])CN1CC[C@H]2CCCC[C@@H]2C1 108275787 351720001 /nfs/dbraw/zinc/72/00/01/351720001.db2.gz QCUKLRANIOWJDT-QJPTWQEYSA-N 1 0 196.338 1.846 40 0 ADABRO C[C@@H]1CNCC2(CCCCC2)[NH2+]1 108287299 351721094 /nfs/dbraw/zinc/72/10/94/351721094.db2.gz OAHGHMVRSMPHJC-SECBINFHSA-N 1 0 168.284 1.271 40 0 ADABRO CC(C)CC[NH2+]Cc1ccn(C)n1 112337591 351722936 /nfs/dbraw/zinc/72/29/36/351722936.db2.gz HPHOBBQPCDKBSW-UHFFFAOYSA-N 1 0 181.283 1.556 40 0 ADABRO C1CCSCC[NH2+]C1 114739410 351724209 /nfs/dbraw/zinc/72/42/09/351724209.db2.gz GNQDKMKXZAJWMZ-UHFFFAOYSA-N 1 0 131.244 1.103 40 0 ADABRO c1ccc2c(c1)CC[C@]21COCC[NH2+]1 115884550 351724973 /nfs/dbraw/zinc/72/49/73/351724973.db2.gz SSYZYTBCVAXYOV-LBPRGKRZSA-N 1 0 189.258 1.448 40 0 ADABRO c1ccc2c(c1)CC[C@@]21COCC[NH2+]1 115884547 351725067 /nfs/dbraw/zinc/72/50/67/351725067.db2.gz SSYZYTBCVAXYOV-GFCCVEGCSA-N 1 0 189.258 1.448 40 0 ADABRO CCOC(=O)C[C@@H](C[NH3+])C(F)(F)F 115694824 351725162 /nfs/dbraw/zinc/72/51/62/351725162.db2.gz IPUCSNDZZBBYDJ-YFKPBYRVSA-N 1 0 199.172 1.077 40 0 ADABRO CC[C@@H](F)[C@H]1CCCC[NH2+]1 114981099 351725210 /nfs/dbraw/zinc/72/52/10/351725210.db2.gz WHSFBGVSKSZGDD-HTQZYQBOSA-N 1 0 145.221 1.877 40 0 ADABRO O[C@@H](CC1CC1)[C@H]1CCC[NH2+]C1 123949515 351728769 /nfs/dbraw/zinc/72/87/69/351728769.db2.gz FKSMINZFZSTHIY-UWVGGRQHSA-N 1 0 169.268 1.147 40 0 ADABRO O[C@@H](CC1CC1)[C@@H]1CCC[NH2+]C1 123949700 351728932 /nfs/dbraw/zinc/72/89/32/351728932.db2.gz FKSMINZFZSTHIY-ZJUUUORDSA-N 1 0 169.268 1.147 40 0 ADABRO O[C@H](CC1CC1)[C@@H]1CCC[NH2+]C1 123949297 351728972 /nfs/dbraw/zinc/72/89/72/351728972.db2.gz FKSMINZFZSTHIY-NXEZZACHSA-N 1 0 169.268 1.147 40 0 ADABRO CCC[C@H]([NH3+])C(=O)C1CC1 124066659 351729622 /nfs/dbraw/zinc/72/96/22/351729622.db2.gz GEAVCMOOJKQDSD-ZETCQYMHSA-N 1 0 141.214 1.093 40 0 ADABRO CCC[C@@H]([NH3+])C(=O)C1CC1 124066900 351730145 /nfs/dbraw/zinc/73/01/45/351730145.db2.gz 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COC(=O)[C@H]1CC[C@H](C(C)(C)C)[NH2+]1 216730375 375418042 /nfs/dbraw/zinc/41/80/42/375418042.db2.gz SWQSLQJSFJTUTQ-HTQZYQBOSA-N 1 0 185.267 1.326 40 0 ADABRO [NH3+][C@H]1C[C@H](c2ccccn2)C1 238572126 375429483 /nfs/dbraw/zinc/42/94/83/375429483.db2.gz MHJWNTXRJNWOIV-OCAPTIKFSA-N 1 0 148.209 1.286 40 0 ADABRO c1nc2c(c(C3CC3)n1)CC[NH2+]CC2 306133652 375438867 /nfs/dbraw/zinc/43/88/67/375438867.db2.gz MSERTAXCQZEISH-UHFFFAOYSA-N 1 0 189.262 1.042 40 0 ADABRO c1cc([C@H]2CSCC[NH2+]2)ccn1 306145503 375438913 /nfs/dbraw/zinc/43/89/13/375438913.db2.gz GZTUAMPYXHYEEV-SECBINFHSA-N 1 0 180.276 1.459 40 0 ADABRO c1cc([C@@H]2CSCC[NH2+]2)ccn1 306145504 375439161 /nfs/dbraw/zinc/43/91/61/375439161.db2.gz GZTUAMPYXHYEEV-VIFPVBQESA-N 1 0 180.276 1.459 40 0 ADABRO CCCC1N(C)CCC[N@@H+]1C 19319391 409315115 /nfs/dbraw/zinc/31/51/15/409315115.db2.gz DSNDUNKGJMYSSV-UHFFFAOYSA-N 1 0 156.273 1.380 40 0 ADABRO C[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2[NH2+]1 212418080 409511922 /nfs/dbraw/zinc/51/19/22/409511922.db2.gz SVFVEZQZRFNYHE-YWVKMMECSA-N 1 0 181.279 1.886 40 0 biogenic ADABRO CCOc1ccc2c(c1)C[C@H](C[NH3+])O2 218746453 409513838 /nfs/dbraw/zinc/51/38/38/409513838.db2.gz MJQMCOIGDZDACN-SNVBAGLBSA-N 1 0 193.246 1.348 40 0 ADABRO CCOc1ccc2c(c1)C[C@@H](C[NH3+])O2 218746498 409514441 /nfs/dbraw/zinc/51/44/41/409514441.db2.gz MJQMCOIGDZDACN-JTQLQIEISA-N 1 0 193.246 1.348 40 0 ADABRO C[C@@H]1CO[C@@H]2CCC[C@H]([NH3+])[C@@H]12 242463382 409526074 /nfs/dbraw/zinc/52/60/74/409526074.db2.gz CZQVELRAWNYYQS-BZNPZCIMSA-N 1 0 155.241 1.149 40 0 ADABRO C[C@@H]1CO[C@@H]2CCC[C@@H]([NH3+])[C@H]12 242463381 409526212 /nfs/dbraw/zinc/52/62/12/409526212.db2.gz CZQVELRAWNYYQS-BGZDPUMWSA-N 1 0 155.241 1.149 40 0 ADABRO CC[C@@H]1CC[C@@H](C)[N@H+](CC(=O)NC)C1 661859919 409670111 /nfs/dbraw/zinc/67/01/11/409670111.db2.gz LGTWYMVHTCMXQC-NXEZZACHSA-N 1 0 198.310 1.243 40 0 ADABRO c1[nH]nc2c1C[N@H+](CC1CC1)CCC2 664863801 409834239 /nfs/dbraw/zinc/83/42/39/409834239.db2.gz VKMZECDLMHRZOQ-UHFFFAOYSA-N 1 0 191.278 1.568 40 0 ADABRO CCn1nc(N)cc1C[NH+](CC)CC 408717396 410044020 /nfs/dbraw/zinc/04/40/20/410044020.db2.gz ZLPGUPQTRNTJFU-UHFFFAOYSA-N 1 0 196.298 1.327 40 0 ADABRO CCCC[N@H+](C)Cc1cc(N)nn1C 408716972 410044182 /nfs/dbraw/zinc/04/41/82/410044182.db2.gz UFBZUFBNEINNKX-UHFFFAOYSA-N 1 0 196.298 1.234 40 0 ADABRO CCn1nc(N)cc1C[N@H+](C)C(C)C 408717317 410044437 /nfs/dbraw/zinc/04/44/37/410044437.db2.gz YIYHMYUWWWPDQV-UHFFFAOYSA-N 1 0 196.298 1.325 40 0 ADABRO CCC[N@H+](C)Cc1cc(N)nn1CC 408717003 410044601 /nfs/dbraw/zinc/04/46/01/410044601.db2.gz UQUUTIGGNOPUCN-UHFFFAOYSA-N 1 0 196.298 1.327 40 0 ADABRO CC1(C)CC(F)(F)CC[NH2+]1 257977140 573247261 /nfs/dbraw/zinc/24/72/61/573247261.db2.gz ZIRPAOQEMYLXQC-UHFFFAOYSA-N 1 0 149.184 1.784 40 0 ADABRO C[NH+]1CCC(c2ccc(N)nc2)CC1 116054091 573247481 /nfs/dbraw/zinc/24/74/81/573247481.db2.gz HBFJGFXLBSZLIV-UHFFFAOYSA-N 1 0 191.278 1.473 40 0 ADABRO OCc1cccc(C2CC[NH2+]CC2)c1 105640628 573274621 /nfs/dbraw/zinc/27/46/21/573274621.db2.gz RQLZNYDLRDDTRF-UHFFFAOYSA-N 1 0 191.274 1.646 40 0 ADABRO C[C@@H]([NH3+])c1ccc(C2CC2)nc1 107159901 573389050 /nfs/dbraw/zinc/38/90/50/573389050.db2.gz JQBLKIOCJXIFJH-SSDOTTSWSA-N 1 0 162.236 1.979 40 0 ADABRO C[C@H]([NH3+])c1cc(C2CC2)n(C)n1 107160957 573388497 /nfs/dbraw/zinc/38/84/97/573388497.db2.gz SSIMPUYVBQQBMU-LURJTMIESA-N 1 0 165.240 1.317 40 0 ADABRO FC1CCC2(CC[NH2+]C2)CC1 257810366 573399933 /nfs/dbraw/zinc/39/99/33/573399933.db2.gz AIJFXZISMVIHER-UHFFFAOYSA-N 1 0 157.232 1.878 40 0 ADABRO CCOC(=O)[C@@H]1C[NH2+]C[C@@H]1CC(C)C 126182041 573406366 /nfs/dbraw/zinc/40/63/66/573406366.db2.gz KWWYNLUVHHSKEG-VHSXEESVSA-N 1 0 199.294 1.431 40 0 ADABRO CC[C@H]([NH3+])c1ccon1 82411371 573656085 /nfs/dbraw/zinc/65/60/85/573656085.db2.gz AZXGSJJVLUISNL-YFKPBYRVSA-N 1 0 126.159 1.084 40 0 ADABRO CN(CC[NH3+])[C@@H]1C[C@@H]1c1ccccc1 308662673 573669046 /nfs/dbraw/zinc/66/90/46/573669046.db2.gz QWZUBAJBWMQTMI-VXGBXAGGSA-N 1 0 190.290 1.433 40 0 ADABRO C[NH2+][C@@H]1CCOC2(CCC2)C1 86900738 573682203 /nfs/dbraw/zinc/68/22/03/573682203.db2.gz JVYRKVDZHSDIPT-MRVPVSSYSA-N 1 0 155.241 1.308 40 0 ADABRO c1cnc2cc(C3C[NH2+]C3)ccc2n1 237995774 573697462 /nfs/dbraw/zinc/69/74/62/573697462.db2.gz ZCPQXWSZUBROLV-UHFFFAOYSA-N 1 0 185.230 1.317 40 0 ADABRO c1cnc2c(C3C[NH2+]C3)cccc2c1 237993793 573698136 /nfs/dbraw/zinc/69/81/36/573698136.db2.gz FVICIHONDLNRFS-UHFFFAOYSA-N 1 0 184.242 1.922 40 0 ADABRO c1cc(C2C[NH2+]C2)c2ccncc2c1 237993838 573699172 /nfs/dbraw/zinc/69/91/72/573699172.db2.gz GGIMENXURAQJNG-UHFFFAOYSA-N 1 0 184.242 1.922 40 0 ADABRO OC[C@H]1C[NH2+][C@@H](c2ccccc2F)C1 108341732 573768183 /nfs/dbraw/zinc/76/81/83/573768183.db2.gz CBYGPMFLLQDQFP-LDYMZIIASA-N 1 0 195.237 1.469 40 0 ADABRO CC(C)([NH3+])c1ccnc2[nH]ccc12 238155906 573837421 /nfs/dbraw/zinc/83/74/21/573837421.db2.gz RTGJCAZNPWQNSW-UHFFFAOYSA-N 1 0 175.235 1.757 40 0 ADABRO FC(F)Oc1cccc(C2C[NH2+]C2)c1 238535490 573842065 /nfs/dbraw/zinc/84/20/65/573842065.db2.gz SQUHYMLVQWBXAC-UHFFFAOYSA-N 1 0 199.200 1.975 40 0 ADABRO F[C@H]1CC[C@@]2(CC[NH2+]C2)C1 257890336 573858736 /nfs/dbraw/zinc/85/87/36/573858736.db2.gz NHOCGUQAPFPQDU-JGVFFNPUSA-N 1 0 143.205 1.488 40 0 ADABRO [NH3+][C@H]1CC[C@@H](F)CC1 103014458 573914319 /nfs/dbraw/zinc/91/43/19/573914319.db2.gz VHTWEUCMRHPAAN-IZLXSQMJSA-N 1 0 117.167 1.226 40 0 ADABRO C[C@@H]([NH3+])CSC(F)(F)F 85314253 574034344 /nfs/dbraw/zinc/03/43/44/574034344.db2.gz CCLWBFMYVJFUKD-GSVOUGTGSA-N 1 0 159.176 1.587 40 0 ADABRO C[C@@H]1CC[C@@H]([NH3+])CS1 72220277 518179684 /nfs/dbraw/zinc/17/96/84/518179684.db2.gz JANDVWWUVFSYPP-PHDIDXHHSA-N 1 0 131.244 1.229 40 0 ADABRO CC(=O)c1ccc(N)c(C[NH+](C)C)c1 59875382 518343922 /nfs/dbraw/zinc/34/39/22/518343922.db2.gz REEYSRNURWHMFW-UHFFFAOYSA-N 1 0 192.262 1.533 40 0 ADABRO CC(C)(C)C(=O)N1CCC[C@@H](C[NH3+])C1 15446096 518563936 /nfs/dbraw/zinc/56/39/36/518563936.db2.gz AITIEOWRVZTEPT-VIFPVBQESA-N 1 0 198.310 1.230 40 0 in-vitro ADABRO CC(C)(C)C(=O)N1CCC[C@H](C[NH3+])C1 15446098 518564211 /nfs/dbraw/zinc/56/42/11/518564211.db2.gz AITIEOWRVZTEPT-SECBINFHSA-N 1 0 198.310 1.230 40 0 in-vitro ADABRO CC(C)(C)C[NH+]1CCC(O)CC1 128066402 518663571 /nfs/dbraw/zinc/66/35/71/518663571.db2.gz DRRJWLHROKKBLS-UHFFFAOYSA-N 1 0 171.284 1.489 40 0 ADABRO C=Cc1ccc(N2CC[NH2+]CC2)nc1 72225518 519319773 /nfs/dbraw/zinc/31/97/73/519319773.db2.gz NQBPMOOYBNBITQ-UHFFFAOYSA-N 1 0 189.262 1.134 40 0 ADABRO CC(C)N(CC(N)=[NH2+])C(C)C 228969627 519635122 /nfs/dbraw/zinc/63/51/22/519635122.db2.gz VGBXMWDFORJSEE-UHFFFAOYSA-N 1 0 157.261 1.041 40 0 ADABRO CCOCCC[NH2+]Cc1cccnc1 6870187 519897444 /nfs/dbraw/zinc/89/74/44/519897444.db2.gz GSGZROKTEJJVNR-UHFFFAOYSA-N 1 0 194.278 1.598 40 0 ADABRO CCOCCC[NH2+]Cc1ccccn1 6870186 519897760 /nfs/dbraw/zinc/89/77/60/519897760.db2.gz DIPBGKMFTYRAAP-UHFFFAOYSA-N 1 0 194.278 1.598 40 0 ADABRO CCOc1cc(CC(N)=[NH2+])ccc1O 228942560 520692146 /nfs/dbraw/zinc/69/21/46/520692146.db2.gz LKCPHQRGJGNQBI-UHFFFAOYSA-N 1 0 194.234 1.269 40 0 ADABRO CC1(C)CC[C@@H]1[NH2+]Cc1cnns1 307546201 629772523 /nfs/dbraw/zinc/77/25/23/629772523.db2.gz LQKNCBGCUMXAJD-QMMMGPOBSA-N 1 0 197.307 1.816 40 0 ADABRO CC1(C)CC[C@H]1[NH2+]Cc1cnns1 307546200 629774629 /nfs/dbraw/zinc/77/46/29/629774629.db2.gz LQKNCBGCUMXAJD-MRVPVSSYSA-N 1 0 197.307 1.816 40 0 ADABRO CCOC(=O)[C@@H](C[NH3+])CC1CCCC1 51690137 629886807 /nfs/dbraw/zinc/88/68/07/629886807.db2.gz PXKZLCDHBBYNPT-SNVBAGLBSA-N 1 0 199.294 1.705 40 0 ADABRO CCOC(=O)[C@H](C[NH3+])CC1CCCC1 51690136 629887269 /nfs/dbraw/zinc/88/72/69/629887269.db2.gz PXKZLCDHBBYNPT-JTQLQIEISA-N 1 0 199.294 1.705 40 0 ADABRO CC1CCC([N@@H+]2CC[C@H](O)C2)CC1 84837114 520942700 /nfs/dbraw/zinc/94/27/00/520942700.db2.gz ZREGNOPLXYYPBB-ILDUYXDCSA-N 1 0 183.295 1.632 40 0 ADABRO CC1CCC([N@@H+]2CC[C@@H](O)C2)CC1 84837115 520943770 /nfs/dbraw/zinc/94/37/70/520943770.db2.gz ZREGNOPLXYYPBB-VQXHTEKXSA-N 1 0 183.295 1.632 40 0 ADABRO CC1CCN(c2cc(N)cc[nH+]2)CC1 43567811 521036653 /nfs/dbraw/zinc/03/66/53/521036653.db2.gz OGGDMYLMXALBMJ-UHFFFAOYSA-N 1 0 191.278 1.900 40 0 ADABRO CCN1CCCc2c(C[NH3+])cccc21 82636516 521659404 /nfs/dbraw/zinc/65/94/04/521659404.db2.gz NJHNFTVFZXHLAA-UHFFFAOYSA-N 1 0 190.290 1.918 40 0 ADABRO CCN1CC[C@@H](C[NH3+])c2ccccc21 96510379 521708879 /nfs/dbraw/zinc/70/88/79/521708879.db2.gz MCVSSASOPHEEDZ-JTQLQIEISA-N 1 0 190.290 1.959 40 0 ADABRO CCN1CC[C@H](C[NH3+])c2ccccc21 96510378 521716521 /nfs/dbraw/zinc/71/65/21/521716521.db2.gz MCVSSASOPHEEDZ-SNVBAGLBSA-N 1 0 190.290 1.959 40 0 ADABRO CCN1C[C@@H](C[NH3+])Cc2ccccc21 84768638 521727474 /nfs/dbraw/zinc/72/74/74/521727474.db2.gz UIGUDILUGWATDS-SNVBAGLBSA-N 1 0 190.290 1.644 40 0 ADABRO CCN1C[C@H](C[NH3+])Cc2ccccc21 84768637 521729822 /nfs/dbraw/zinc/72/98/22/521729822.db2.gz UIGUDILUGWATDS-JTQLQIEISA-N 1 0 190.290 1.644 40 0 ADABRO COc1c(C)cc(C(N)=[NH2+])cc1C 84290407 521784834 /nfs/dbraw/zinc/78/48/34/521784834.db2.gz DEZFMELUZQNBMY-UHFFFAOYSA-N 1 0 178.235 1.596 40 0 ADABRO COCC[C@@H]1CO[C@]2(CCC[NH2+]C2)C1 306137859 521891548 /nfs/dbraw/zinc/89/15/48/521891548.db2.gz RIJAPMIUKPYKTE-WDEREUQCSA-N 1 0 199.294 1.182 40 0 ADABRO COCC[C@H]1CO[C@@]2(CCC[NH2+]C2)C1 306137857 521995764 /nfs/dbraw/zinc/99/57/64/521995764.db2.gz RIJAPMIUKPYKTE-MNOVXSKESA-N 1 0 199.294 1.182 40 0 ADABRO COCC[C@H]1CO[C@]2(CCC[NH2+]C2)C1 306137856 521996751 /nfs/dbraw/zinc/99/67/51/521996751.db2.gz RIJAPMIUKPYKTE-GHMZBOCLSA-N 1 0 199.294 1.182 40 0 ADABRO C[NH2+]C[C@@H](O)c1ccc(C)c(C)c1 6522838 522035876 /nfs/dbraw/zinc/03/58/76/522035876.db2.gz LGXUGWKZKGQEAR-LLVKDONJSA-N 1 0 179.263 1.556 40 0 ADABRO COc1cc(C(N)=[NH2+])ccc1F 84290404 522046256 /nfs/dbraw/zinc/04/62/56/522046256.db2.gz YTRKSHFWLXJBCP-UHFFFAOYSA-N 1 0 168.171 1.118 40 0 ADABRO COc1cc(CC(N)=[NH2+])ccc1C 228966769 522312637 /nfs/dbraw/zinc/31/26/37/522312637.db2.gz FHEPKEUBZAKQEB-UHFFFAOYSA-N 1 0 178.235 1.482 40 0 ADABRO COC[C@@H]1COCCC12CC[NH2+]CC2 306138152 522509852 /nfs/dbraw/zinc/50/98/52/522509852.db2.gz RQTKZQKULUEDAC-SNVBAGLBSA-N 1 0 199.294 1.039 40 0 ADABRO COC[C@H]1COCCC12CC[NH2+]CC2 306138151 522871590 /nfs/dbraw/zinc/87/15/90/522871590.db2.gz RQTKZQKULUEDAC-JTQLQIEISA-N 1 0 199.294 1.039 40 0 ADABRO CO[C@@H]1CC[C@@H]2[NH2+]CC[C@H]2C1 238850842 523704585 /nfs/dbraw/zinc/70/45/85/523704585.db2.gz CYCROQRAXNPOIJ-YIZRAAEISA-N 1 0 155.241 1.163 40 0 ADABRO CO[C@@H]1CC[C@H]2[NH2+]CC[C@H]2C1 238850841 523722247 /nfs/dbraw/zinc/72/22/47/523722247.db2.gz CYCROQRAXNPOIJ-DJLDLDEBSA-N 1 0 155.241 1.163 40 0 ADABRO CN1CCCc2c(C[NH3+])cccc21 82634332 523859800 /nfs/dbraw/zinc/85/98/00/523859800.db2.gz CZRONLYBZXSUJR-UHFFFAOYSA-N 1 0 176.263 1.528 40 0 ADABRO C[N@@H+]1CC[C@H](Oc2ccccn2)C1 26652444 630040147 /nfs/dbraw/zinc/04/01/47/630040147.db2.gz DYDHHAHLVCSNJZ-VIFPVBQESA-N 1 0 178.235 1.165 40 0 ADABRO CN1CC[C@@](C)([NH3+])c2ccccc21 62720109 523974828 /nfs/dbraw/zinc/97/48/28/523974828.db2.gz ZXRWTUYEBBLHFV-LLVKDONJSA-N 1 0 176.263 1.700 40 0 ADABRO CN1CC[C@](C)([NH3+])c2ccccc21 62720106 523993952 /nfs/dbraw/zinc/99/39/52/523993952.db2.gz ZXRWTUYEBBLHFV-NSHDSACASA-N 1 0 176.263 1.700 40 0 ADABRO CN1C[C@@H]2C[NH2+]C[C@H]2c2ccccc21 96251746 524018050 /nfs/dbraw/zinc/01/80/50/524018050.db2.gz OCDQPFBQPAPWIQ-GXSJLCMTSA-N 1 0 188.274 1.439 40 0 ADABRO CN1C(=O)C[C@](C)([NH3+])c2ccccc21 62720100 524035951 /nfs/dbraw/zinc/03/59/51/524035951.db2.gz CAAVTUJRLPXJBF-NSHDSACASA-N 1 0 190.246 1.227 40 0 ADABRO CN1C(=O)C[C@@](C)([NH3+])c2ccccc21 62720103 524037246 /nfs/dbraw/zinc/03/72/46/524037246.db2.gz CAAVTUJRLPXJBF-LLVKDONJSA-N 1 0 190.246 1.227 40 0 ADABRO C[C@H]1CCCN(c2cc(N)cc[nH+]2)C1 43567837 524105049 /nfs/dbraw/zinc/10/50/49/524105049.db2.gz VQBPRCLNZLGFED-VIFPVBQESA-N 1 0 191.278 1.900 40 0 ADABRO Cc1cccc(-c2cn(C)c(N)[nH+]2)c1 219288986 524109846 /nfs/dbraw/zinc/10/98/46/524109846.db2.gz FNFWVDPFZBAGEZ-UHFFFAOYSA-N 1 0 187.246 1.978 40 0 ADABRO Cc1cc(C)c(C(N)=[NH2+])c(=S)[nH]1 228972930 524217769 /nfs/dbraw/zinc/21/77/69/524217769.db2.gz MRGDGBFCEGMGKI-UHFFFAOYSA-N 1 0 181.264 1.271 40 0 ADABRO Cc1ccc(CC(N)=[NH2+])cc1F 228918184 524242706 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