smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCCCCC[NH2+]CCC1 80458259 537875257 /nfs/dbraw/zinc/87/52/57/537875257.db2.gz GLUYYCLHNWQLRV-UHFFFAOYSA-N 1 3 170.300 1.472 50 0 ADAAHO CN1CCCCC[NH2+]CCC1 113412703 537967235 /nfs/dbraw/zinc/96/72/35/537967235.db2.gz OMZLOWKBOYKALQ-UHFFFAOYSA-N 1 3 156.273 1.082 50 0 ADAAHO N[C@@H]1CC[NH2+][C@@H](C2CCCCC2)C1 107129075 573364030 /nfs/dbraw/zinc/36/40/30/573364030.db2.gz GJWBPFSNANHKHK-GHMZBOCLSA-N 1 3 182.311 1.646 50 0 ADAAHO [NH3+][C@@H]1CCN[C@@H](C2CCCCC2)C1 107129075 573364036 /nfs/dbraw/zinc/36/40/36/573364036.db2.gz GJWBPFSNANHKHK-GHMZBOCLSA-N 1 3 182.311 1.646 50 0 ADAAHO N[C@H]1CC[NH2+][C@@H](C2CCCCC2)C1 107129079 573364246 /nfs/dbraw/zinc/36/42/46/573364246.db2.gz GJWBPFSNANHKHK-WDEREUQCSA-N 1 3 182.311 1.646 50 0 ADAAHO [NH3+][C@H]1CCN[C@@H](C2CCCCC2)C1 107129079 573364250 /nfs/dbraw/zinc/36/42/50/573364250.db2.gz GJWBPFSNANHKHK-WDEREUQCSA-N 1 3 182.311 1.646 50 0 ADAAHO [NH3+][C@@H]1CC[C@H](NCc2ccccc2)C1 86396957 573404319 /nfs/dbraw/zinc/40/43/19/573404319.db2.gz VWZLLYXMMPIIRJ-NEPJUHHUSA-N 1 3 190.290 1.656 50 0 ADAAHO [NH3+][C@@H]1CC[C@@H](NCc2ccccc2)C1 86396955 573405232 /nfs/dbraw/zinc/40/52/32/573405232.db2.gz VWZLLYXMMPIIRJ-VXGBXAGGSA-N 1 3 190.290 1.656 50 0 ADAAHO [NH3+][C@H]1CC[C@H](NCc2ccccc2)C1 86396953 573406242 /nfs/dbraw/zinc/40/62/42/573406242.db2.gz VWZLLYXMMPIIRJ-RYUDHWBXSA-N 1 3 190.290 1.656 50 0 ADAAHO COc1ccc([C@H](N)CC[NH3+])cc1 78212134 573844616 /nfs/dbraw/zinc/84/46/16/573844616.db2.gz FNIMSVNZPYBSLE-SNVBAGLBSA-N 1 3 180.251 1.044 50 0 ADAAHO NC[C@H]1CCC[NH2+][C@H]1C1CCCCC1 238555804 573874962 /nfs/dbraw/zinc/87/49/62/573874962.db2.gz PXVOUTKVNMCHRN-NEPJUHHUSA-N 1 3 196.338 1.894 50 0 ADAAHO CCCCC[NH2+]CCCN 37713506 571795616 /nfs/dbraw/zinc/79/56/16/571795616.db2.gz BDSOOXUHZWICIJ-UHFFFAOYSA-N 1 3 144.262 1.115 50 0 ADAAHO [NH3+]CC[C@@H]1CCCN(CCF)C1 87776620 572711660 /nfs/dbraw/zinc/71/16/60/572711660.db2.gz JFGJSHYBETWEMC-VIFPVBQESA-N 1 3 174.263 1.017 50 0 ADAAHO [NH3+]CC[C@H]1CCCN(CCF)C1 87776619 572712736 /nfs/dbraw/zinc/71/27/36/572712736.db2.gz JFGJSHYBETWEMC-SECBINFHSA-N 1 3 174.263 1.017 50 0 ADAAHO CC1(C)CCNCC(C)(C)[NH2+]1 71479854 572826782 /nfs/dbraw/zinc/82/67/82/572826782.db2.gz RFHOUCSLTXCUGO-UHFFFAOYSA-N 1 3 156.273 1.127 50 0 ADAAHO CC1(C)CC[NH2+]CC(C)(C)N1 71479854 572826789 /nfs/dbraw/zinc/82/67/89/572826789.db2.gz RFHOUCSLTXCUGO-UHFFFAOYSA-N 1 3 156.273 1.127 50 0 ADAAHO N[C@H]1CC[NH2+][C@H](C2CCCCC2)C1 107129078 573362577 /nfs/dbraw/zinc/36/25/77/573362577.db2.gz GJWBPFSNANHKHK-QWRGUYRKSA-N 1 3 182.311 1.646 50 0 ADAAHO [NH3+][C@H]1CCN[C@H](C2CCCCC2)C1 107129078 573362578 /nfs/dbraw/zinc/36/25/78/573362578.db2.gz GJWBPFSNANHKHK-QWRGUYRKSA-N 1 3 182.311 1.646 50 0 ADAAHO [NH3+][C@H]1CC[C@@H](NCc2ccccc2)C1 86396951 573407082 /nfs/dbraw/zinc/40/70/82/573407082.db2.gz VWZLLYXMMPIIRJ-NWDGAFQWSA-N 1 3 190.290 1.656 50 0 ADAAHO C[C@@H]([NH3+])C[C@H]1CCCCN1C 107948050 573671222 /nfs/dbraw/zinc/67/12/22/573671222.db2.gz IHWRCCVYUBWINU-RKDXNWHRSA-N 1 3 156.273 1.208 50 0 ADAAHO C[C@H]([NH3+])C[C@H]1CCCCN1C 107948047 573672671 /nfs/dbraw/zinc/67/26/71/573672671.db2.gz IHWRCCVYUBWINU-DTWKUNHWSA-N 1 3 156.273 1.208 50 0 ADAAHO C[C@H]([NH3+])C[C@@H]1CCCCN1C 107948041 573672713 /nfs/dbraw/zinc/67/27/13/573672713.db2.gz IHWRCCVYUBWINU-IUCAKERBSA-N 1 3 156.273 1.208 50 0 ADAAHO C[C@@H]([NH3+])C[C@@H]1CCCCN1C 107948045 573674620 /nfs/dbraw/zinc/67/46/20/573674620.db2.gz IHWRCCVYUBWINU-BDAKNGLRSA-N 1 3 156.273 1.208 50 0 ADAAHO COc1ccc([C@@H](N)CC[NH3+])cc1 78212135 573843717 /nfs/dbraw/zinc/84/37/17/573843717.db2.gz FNIMSVNZPYBSLE-JTQLQIEISA-N 1 3 180.251 1.044 50 0 ADAAHO NC[C@@H]1C[NH2+]C[C@H](C2CCCCC2)C1 757207716 582472515 /nfs/dbraw/zinc/47/25/15/582472515.db2.gz BYUPCOKRAMNPHI-ZYHUDNBSSA-N 1 3 196.338 1.751 50 0 ADAAHO NC[C@H]1C[NH2+]C[C@@H](C2CCCCC2)C1 757207679 582472535 /nfs/dbraw/zinc/47/25/35/582472535.db2.gz BYUPCOKRAMNPHI-JQWIXIFHSA-N 1 3 196.338 1.751 50 0 ADAAHO NC[C@@H]1C[NH2+]C[C@@H](C2CCCCC2)C1 757207682 582472552 /nfs/dbraw/zinc/47/25/52/582472552.db2.gz BYUPCOKRAMNPHI-PWSUYJOCSA-N 1 3 196.338 1.751 50 0 ADAAHO NC[C@H]1C[NH2+]C[C@H](C2CCCCC2)C1 757207551 582472581 /nfs/dbraw/zinc/47/25/81/582472581.db2.gz BYUPCOKRAMNPHI-CMPLNLGQSA-N 1 3 196.338 1.751 50 0 ADAAHO [NH3+][C@@H]1CNC[C@@H](C2CCCCC2)C1 757215649 582952901 /nfs/dbraw/zinc/95/29/01/582952901.db2.gz WNLISJRBPFNPTK-QWRGUYRKSA-N 1 3 182.311 1.504 50 0 ADAAHO [NH3+][C@H]1CNC[C@H](C2CCCCC2)C1 757215644 582952917 /nfs/dbraw/zinc/95/29/17/582952917.db2.gz WNLISJRBPFNPTK-GHMZBOCLSA-N 1 3 182.311 1.504 50 0 ADAAHO [NH3+][C@H]1CNC[C@@H](C2CCCCC2)C1 757215650 582953028 /nfs/dbraw/zinc/95/30/28/582953028.db2.gz WNLISJRBPFNPTK-WDEREUQCSA-N 1 3 182.311 1.504 50 0 ADAAHO [NH3+][C@@H]1CNC[C@H](C2CCCCC2)C1 757215648 582953587 /nfs/dbraw/zinc/95/35/87/582953587.db2.gz WNLISJRBPFNPTK-MNOVXSKESA-N 1 3 182.311 1.504 50 0 ADAAHO [NH3+][C@H]1CCNC[C@@H]1c1ccccc1 204219482 583313063 /nfs/dbraw/zinc/31/30/63/583313063.db2.gz DOJORIDZMVYZRG-MNOVXSKESA-N 1 3 176.263 1.091 50 0 ADAAHO N[C@H]1CC[NH2+]C[C@@H]1c1ccccc1 204219482 583313066 /nfs/dbraw/zinc/31/30/66/583313066.db2.gz DOJORIDZMVYZRG-MNOVXSKESA-N 1 3 176.263 1.091 50 0 ADAAHO [NH3+][C@@H]1CCNC[C@@H]1c1ccccc1 204219508 583313148 /nfs/dbraw/zinc/31/31/48/583313148.db2.gz DOJORIDZMVYZRG-GHMZBOCLSA-N 1 3 176.263 1.091 50 0 ADAAHO N[C@@H]1CC[NH2+]C[C@@H]1c1ccccc1 204219508 583313150 /nfs/dbraw/zinc/31/31/50/583313150.db2.gz DOJORIDZMVYZRG-GHMZBOCLSA-N 1 3 176.263 1.091 50 0 ADAAHO [NH3+][C@H]1CCNC[C@H]1c1ccccc1 204219469 583313200 /nfs/dbraw/zinc/31/32/00/583313200.db2.gz DOJORIDZMVYZRG-QWRGUYRKSA-N 1 3 176.263 1.091 50 0 ADAAHO N[C@H]1CC[NH2+]C[C@H]1c1ccccc1 204219469 583313203 /nfs/dbraw/zinc/31/32/03/583313203.db2.gz DOJORIDZMVYZRG-QWRGUYRKSA-N 1 3 176.263 1.091 50 0 ADAAHO [NH3+][C@@H]1CCNC[C@H]1c1ccccc1 204219494 583313423 /nfs/dbraw/zinc/31/34/23/583313423.db2.gz DOJORIDZMVYZRG-WDEREUQCSA-N 1 3 176.263 1.091 50 0 ADAAHO N[C@@H]1CC[NH2+]C[C@H]1c1ccccc1 204219494 583313426 /nfs/dbraw/zinc/31/34/26/583313426.db2.gz DOJORIDZMVYZRG-WDEREUQCSA-N 1 3 176.263 1.091 50 0 ADAAHO [NH3+][C@@H]1CCNC[C@H]1C1CCCCC1 211440641 583441875 /nfs/dbraw/zinc/44/18/75/583441875.db2.gz IVLCCERKOYOTDR-WDEREUQCSA-N 1 3 182.311 1.504 50 0 ADAAHO N[C@@H]1CC[NH2+]C[C@H]1C1CCCCC1 211440641 583441878 /nfs/dbraw/zinc/44/18/78/583441878.db2.gz IVLCCERKOYOTDR-WDEREUQCSA-N 1 3 182.311 1.504 50 0 ADAAHO [NH3+][C@H]1CCNC[C@H]1C1CCCCC1 211440495 583441925 /nfs/dbraw/zinc/44/19/25/583441925.db2.gz IVLCCERKOYOTDR-QWRGUYRKSA-N 1 3 182.311 1.504 50 0 ADAAHO N[C@H]1CC[NH2+]C[C@H]1C1CCCCC1 211440495 583441930 /nfs/dbraw/zinc/44/19/30/583441930.db2.gz IVLCCERKOYOTDR-QWRGUYRKSA-N 1 3 182.311 1.504 50 0 ADAAHO [NH3+][C@@H]1CCNC[C@@H]1C1CCCCC1 211440717 583441996 /nfs/dbraw/zinc/44/19/96/583441996.db2.gz IVLCCERKOYOTDR-GHMZBOCLSA-N 1 3 182.311 1.504 50 0 ADAAHO N[C@@H]1CC[NH2+]C[C@@H]1C1CCCCC1 211440717 583441998 /nfs/dbraw/zinc/44/19/98/583441998.db2.gz IVLCCERKOYOTDR-GHMZBOCLSA-N 1 3 182.311 1.504 50 0 ADAAHO [NH3+][C@H]1CCNC[C@@H]1C1CCCCC1 211440570 583442343 /nfs/dbraw/zinc/44/23/43/583442343.db2.gz IVLCCERKOYOTDR-MNOVXSKESA-N 1 3 182.311 1.504 50 0 ADAAHO N[C@H]1CC[NH2+]C[C@@H]1C1CCCCC1 211440570 583442345 /nfs/dbraw/zinc/44/23/45/583442345.db2.gz IVLCCERKOYOTDR-MNOVXSKESA-N 1 3 182.311 1.504 50 0 ADAAHO NC[C@@H]1CC[C@H](C2CCCCC2)[NH2+]C1 212756358 583455537 /nfs/dbraw/zinc/45/55/37/583455537.db2.gz YBWVNNXRLYRNLV-CMPLNLGQSA-N 1 3 196.338 1.894 50 0 ADAAHO NC[C@H]1CCC[NH2+][C@@H]1C1CCCCC1 212756009 583456019 /nfs/dbraw/zinc/45/60/19/583456019.db2.gz PXVOUTKVNMCHRN-VXGBXAGGSA-N 1 3 196.338 1.894 50 0 ADAAHO NC[C@H]1CC[C@H](C2CCCCC2)[NH2+]C1 212756232 583456033 /nfs/dbraw/zinc/45/60/33/583456033.db2.gz YBWVNNXRLYRNLV-ZYHUDNBSSA-N 1 3 196.338 1.894 50 0 ADAAHO NC[C@@H]1CC[C@@H](C2CCCCC2)[NH2+]C1 212756295 583456103 /nfs/dbraw/zinc/45/61/03/583456103.db2.gz YBWVNNXRLYRNLV-JQWIXIFHSA-N 1 3 196.338 1.894 50 0 ADAAHO NC[C@H]1CC[C@@H](C2CCCCC2)[NH2+]C1 212756175 583456145 /nfs/dbraw/zinc/45/61/45/583456145.db2.gz YBWVNNXRLYRNLV-PWSUYJOCSA-N 1 3 196.338 1.894 50 0 ADAAHO [NH3+][C@@H]1CNCC[C@@H]1C1CCCCC1 214315601 583461620 /nfs/dbraw/zinc/46/16/20/583461620.db2.gz FILXCXWRYGLWJU-GHMZBOCLSA-N 1 3 182.311 1.504 50 0 ADAAHO [NH3+][C@H]1CNCC[C@@H]1C1CCCCC1 214315489 583461632 /nfs/dbraw/zinc/46/16/32/583461632.db2.gz FILXCXWRYGLWJU-MNOVXSKESA-N 1 3 182.311 1.504 50 0 ADAAHO [NH3+][C@H]1CNCC[C@H]1C1CCCCC1 214315431 583462295 /nfs/dbraw/zinc/46/22/95/583462295.db2.gz FILXCXWRYGLWJU-QWRGUYRKSA-N 1 3 182.311 1.504 50 0 ADAAHO [NH3+][C@@H]1CNCC[C@H]1C1CCCCC1 214315542 583462373 /nfs/dbraw/zinc/46/23/73/583462373.db2.gz FILXCXWRYGLWJU-WDEREUQCSA-N 1 3 182.311 1.504 50 0 ADAAHO CCCCN(C)C1CC[NH2+]CC1 19427635 491020978 /nfs/dbraw/zinc/02/09/78/491020978.db2.gz HALSQPWSSSCPGH-UHFFFAOYSA-N 1 3 170.300 1.470 50 0 ADAAHO NC[C@@H]1CCC[NH2+][C@H]1C1CCCCC1 238560401 697708744 /nfs/dbraw/zinc/70/87/44/697708744.db2.gz PXVOUTKVNMCHRN-RYUDHWBXSA-N 1 3 196.338 1.894 50 0 ADAAHO [NH3+]C1CCN(c2ccncc2)CC1 12953688 132182447 /nfs/dbraw/zinc/18/24/47/132182447.db2.gz BTDZSVPICJLNIN-UHFFFAOYSA-N 1 3 177.251 1.009 50 0 in-vitro ADAAHO C[NH2+]C1CCN(c2ccncc2)CC1 36960303 132188589 /nfs/dbraw/zinc/18/85/89/132188589.db2.gz TVWJOMGXJWDIQA-UHFFFAOYSA-N 1 3 191.278 1.270 50 0 in-vitro ADAAHO [NH3+]CC1CCN(c2ccncc2)CC1 39074955 132189371 /nfs/dbraw/zinc/18/93/71/132189371.db2.gz JVTMDVFGRFFOOB-UHFFFAOYSA-N 1 3 191.278 1.257 50 0 in-vitro ADAAHO CN(C)CCOc1ccc(C[NH3+])cc1 1670264 342956028 /nfs/dbraw/zinc/95/60/28/342956028.db2.gz OBHPRQNPNGQGCK-UHFFFAOYSA-N 1 3 194.278 1.086 50 0 in-vitro ADAAHO C[C@H]1CCC[N@H+](CCCN)C1 2013388 342966484 /nfs/dbraw/zinc/96/64/84/342966484.db2.gz ADIQUBKLXXCKLT-VIFPVBQESA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO C[C@H]1CCC[N@@H+](CCCN)C1 2013388 342966485 /nfs/dbraw/zinc/96/64/85/342966485.db2.gz ADIQUBKLXXCKLT-VIFPVBQESA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO C[C@H]1CCCN(CCC[NH3+])C1 2013388 342966486 /nfs/dbraw/zinc/96/64/86/342966486.db2.gz ADIQUBKLXXCKLT-VIFPVBQESA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO C[C@H]1CCC[C@H](C)[NH+]1CCCN 4299023 342990368 /nfs/dbraw/zinc/99/03/68/342990368.db2.gz GHJFLCNNVJBMEX-UWVGGRQHSA-N 1 3 170.300 1.598 50 0 in-vitro ADAAHO CCC1CCN(CCC[NH3+])CC1 4298903 342990389 /nfs/dbraw/zinc/99/03/89/342990389.db2.gz CAPDDDRYILOSRS-UHFFFAOYSA-N 1 3 170.300 1.457 50 0 in-vitro ADAAHO CCC1CC[NH+](CCCN)CC1 4298903 342990390 /nfs/dbraw/zinc/99/03/90/342990390.db2.gz CAPDDDRYILOSRS-UHFFFAOYSA-N 1 3 170.300 1.457 50 0 in-vitro ADAAHO CC(C)[N@H+]1CCC[C@H](CN)C1 4503361 342992420 /nfs/dbraw/zinc/99/24/20/342992420.db2.gz FGNRRDAUWGLVRV-SECBINFHSA-N 1 3 156.273 1.066 50 0 in-vitro ADAAHO CC(C)N1CCC[C@H](C[NH3+])C1 4503361 342992421 /nfs/dbraw/zinc/99/24/21/342992421.db2.gz FGNRRDAUWGLVRV-SECBINFHSA-N 1 3 156.273 1.066 50 0 in-vitro ADAAHO C[C@H]1C[C@H](N(C)C)[C@H](C)C[N@@H+]1C 4837127 342996511 /nfs/dbraw/zinc/99/65/11/342996511.db2.gz YTSOCSSFMLFCRS-UTLUCORTSA-N 1 3 170.300 1.277 50 0 ADAAHO C[C@H]1C[C@H](N(C)C)[C@H](C)C[N@H+]1C 4837127 342996512 /nfs/dbraw/zinc/99/65/12/342996512.db2.gz YTSOCSSFMLFCRS-UTLUCORTSA-N 1 3 170.300 1.277 50 0 ADAAHO CN1CC[C@H]([NH3+])[C@H]2CCCC[C@@H]21 4342936 342990944 /nfs/dbraw/zinc/99/09/44/342990944.db2.gz BLYUFWSKCMEZSN-UTLUCORTSA-N 1 3 168.284 1.208 50 0 ADAAHO CC[C@H](C)[N@@H+]1CC[C@@H](CN)C1 12404778 343030868 /nfs/dbraw/zinc/03/08/68/343030868.db2.gz UXHLFFAPGDGJKW-IUCAKERBSA-N 1 3 156.273 1.066 50 0 ADAAHO CC[C@H](C)[N@H+]1CC[C@@H](CN)C1 12404778 343030869 /nfs/dbraw/zinc/03/08/69/343030869.db2.gz UXHLFFAPGDGJKW-IUCAKERBSA-N 1 3 156.273 1.066 50 0 ADAAHO CN(C)CCNc1ccc(C[NH3+])cc1 11757240 343024621 /nfs/dbraw/zinc/02/46/21/343024621.db2.gz CKHNOFPVRNVWQF-UHFFFAOYSA-N 1 3 193.294 1.119 50 0 ADAAHO C[N@H+](CCCN)C1CCCC1 13483671 343035208 /nfs/dbraw/zinc/03/52/08/343035208.db2.gz UZUGLJYLQAJFML-UHFFFAOYSA-N 1 3 156.273 1.210 50 0 in-vitro ADAAHO C[N@@H+](CCCN)C1CCCC1 13483671 343035209 /nfs/dbraw/zinc/03/52/09/343035209.db2.gz UZUGLJYLQAJFML-UHFFFAOYSA-N 1 3 156.273 1.210 50 0 in-vitro ADAAHO CN(CCC[NH3+])C1CCCC1 13483671 343035211 /nfs/dbraw/zinc/03/52/11/343035211.db2.gz UZUGLJYLQAJFML-UHFFFAOYSA-N 1 3 156.273 1.210 50 0 in-vitro ADAAHO CC(C)[N@H+]1CCCC[C@H]1CCN 15635557 343042307 /nfs/dbraw/zinc/04/23/07/343042307.db2.gz XFKFFPYPUQJYSW-JTQLQIEISA-N 1 3 170.300 1.598 50 0 in-vitro ADAAHO CNCC[C@@H](C)[NH+]1CCCC1 19088051 343049140 /nfs/dbraw/zinc/04/91/40/343049140.db2.gz OXVWEKVYYQQSFI-SECBINFHSA-N 1 3 156.273 1.080 50 0 ADAAHO CC(C)N(C)C1CC[NH2+]CC1 19432587 343055235 /nfs/dbraw/zinc/05/52/35/343055235.db2.gz GATDBLAWLPINOT-UHFFFAOYSA-N 1 3 156.273 1.079 50 0 in-vitro ADAAHO C[C@H](NCCC[NH3+])c1ccccc1 19736898 343059515 /nfs/dbraw/zinc/05/95/15/343059515.db2.gz NQONXAAXIFYYMX-JTQLQIEISA-N 1 3 178.279 1.686 50 0 ADAAHO CC[C@H](C)[NH+]1CCC(N)CC1 19506937 343056505 /nfs/dbraw/zinc/05/65/05/343056505.db2.gz DBBKREWGWFNQHZ-QMMMGPOBSA-N 1 3 156.273 1.208 50 0 ADAAHO CC[C@H](C)N1CCC([NH3+])CC1 19506937 343056507 /nfs/dbraw/zinc/05/65/07/343056507.db2.gz DBBKREWGWFNQHZ-QMMMGPOBSA-N 1 3 156.273 1.208 50 0 ADAAHO CC1CCN(C[C@@H]2CCC[NH2+]C2)CC1 20270212 343070807 /nfs/dbraw/zinc/07/08/07/343070807.db2.gz XOZOEASNBZIJBW-GFCCVEGCSA-N 1 3 196.338 1.718 50 0 in-vitro ADAAHO CC(C)[C@@H](N)C[NH2+]Cc1ccccc1 22868279 343082249 /nfs/dbraw/zinc/08/22/49/343082249.db2.gz DMPSPBDJFZDNPG-LBPRGKRZSA-N 1 3 192.306 1.760 50 0 ADAAHO CN(C)CC[C@H]([NH3+])C(C)(C)C 26510888 343089210 /nfs/dbraw/zinc/08/92/10/343089210.db2.gz NSDLRARBCRDPFU-QMMMGPOBSA-N 1 3 158.289 1.312 50 0 in-vitro ADAAHO Cc1ccc(C)c(CNCCC[NH3+])c1 32919772 343103927 /nfs/dbraw/zinc/10/39/27/343103927.db2.gz IJSBJOOMWMOJHR-UHFFFAOYSA-N 1 3 192.306 1.742 50 0 ADAAHO Cc1ccc(CNCCC[NH3+])cc1 32919766 343103965 /nfs/dbraw/zinc/10/39/65/343103965.db2.gz WUSFNOHQQLRSCV-UHFFFAOYSA-N 1 3 178.279 1.433 50 0 in-vitro ADAAHO CC(C)[NH+](CCCN)C(C)C 34157399 343111999 /nfs/dbraw/zinc/11/19/99/343111999.db2.gz QPGRDTXELAFGRG-UHFFFAOYSA-N 1 3 158.289 1.454 50 0 in-vitro ADAAHO CN1C[C@@H]2C[C@H](C1)[C@@H]1CCCC[N@@H+]1C2 34632831 343124098 /nfs/dbraw/zinc/12/40/98/343124098.db2.gz JHVZGAIDVLLSEV-TUAOUCFPSA-N 1 3 194.322 1.422 50 0 ADAAHO CN1C[C@@H]2C[C@H](C1)[C@@H]1CCCC[N@H+]1C2 34632831 343124099 /nfs/dbraw/zinc/12/40/99/343124099.db2.gz JHVZGAIDVLLSEV-TUAOUCFPSA-N 1 3 194.322 1.422 50 0 ADAAHO CC[C@H](C)[N@@H+]1CC[C@H](CN)C1 34679231 343124476 /nfs/dbraw/zinc/12/44/76/343124476.db2.gz UXHLFFAPGDGJKW-DTWKUNHWSA-N 1 3 156.273 1.066 50 0 ADAAHO CC[C@H](C)[N@H+]1CC[C@H](CN)C1 34679231 343124477 /nfs/dbraw/zinc/12/44/77/343124477.db2.gz UXHLFFAPGDGJKW-DTWKUNHWSA-N 1 3 156.273 1.066 50 0 ADAAHO CCC(CC)N1CC[C@@H]([NH3+])C1 37241695 343163878 /nfs/dbraw/zinc/16/38/78/343163878.db2.gz RZQCGPVZOABCIU-MRVPVSSYSA-N 1 3 156.273 1.208 50 0 ADAAHO C[NH2+]C1CCN(C(C)(C)C)CC1 37240244 343163840 /nfs/dbraw/zinc/16/38/40/343163840.db2.gz IWMLNSGCKZEUPB-UHFFFAOYSA-N 1 3 170.300 1.469 50 0 ADAAHO CNC1CC[NH+](C(C)(C)C)CC1 37240244 343163841 /nfs/dbraw/zinc/16/38/41/343163841.db2.gz IWMLNSGCKZEUPB-UHFFFAOYSA-N 1 3 170.300 1.469 50 0 ADAAHO C[C@H]1CCCN(C[C@@H]2CC[NH2+]C2)C1 42783410 343249199 /nfs/dbraw/zinc/24/91/99/343249199.db2.gz USMGXHWFMCYOLP-WDEREUQCSA-N 1 3 182.311 1.328 50 0 ADAAHO CCCN(CCC)C[C@H]1CC[NH2+]C1 42783422 343249432 /nfs/dbraw/zinc/24/94/32/343249432.db2.gz MOVZSOJJZSNCJR-NSHDSACASA-N 1 3 184.327 1.718 50 0 ADAAHO C1CCC(N2CCC[NH2+]CC2)CC1 32445479 166087022 /nfs/dbraw/zinc/08/70/22/166087022.db2.gz YZRJEERFPFFTLP-UHFFFAOYSA-N 1 3 182.311 1.614 50 0 in-vitro ADAAHO C1CCC([NH2+]C2CCNCC2)CC1 4312826 166088390 /nfs/dbraw/zinc/08/83/90/166088390.db2.gz HVAXYVOABONBEE-UHFFFAOYSA-N 1 3 182.311 1.661 50 0 in-vitro ADAAHO C1CCC([NH2+]C2CCNCC2)C1 4312827 166088638 /nfs/dbraw/zinc/08/86/38/166088638.db2.gz WRJYRNIARRMKLN-UHFFFAOYSA-N 1 3 168.284 1.271 50 0 in-vitro ADAAHO C1CCC[NH+](C[C@H]2CCCNC2)CC1 20270215 166088932 /nfs/dbraw/zinc/08/89/32/166088932.db2.gz PRSTVIHCTITYJE-LBPRGKRZSA-N 1 3 196.338 1.862 50 0 in-vitro ADAAHO C1CCCN(C[C@H]2CC[NH2+]C2)CC1 42783416 166090147 /nfs/dbraw/zinc/09/01/47/166090147.db2.gz WAQBZODNXWASBP-NSHDSACASA-N 1 3 182.311 1.472 50 0 ADAAHO C1CCCN(C[C@@H]2CC[NH2+]C2)CC1 42783415 166090208 /nfs/dbraw/zinc/09/02/08/166090208.db2.gz WAQBZODNXWASBP-LLVKDONJSA-N 1 3 182.311 1.472 50 0 ADAAHO C1CCC2(CCCC[NH2+]C2)CNC1 72194308 166090337 /nfs/dbraw/zinc/09/03/37/166090337.db2.gz PESLBZUTQIHECZ-UHFFFAOYSA-N 1 3 182.311 1.520 50 0 ADAAHO C1CCC[NH+](C[C@@H]2CCCNC2)CC1 20270214 166090356 /nfs/dbraw/zinc/09/03/56/166090356.db2.gz PRSTVIHCTITYJE-GFCCVEGCSA-N 1 3 196.338 1.862 50 0 in-vitro ADAAHO C1CCN(C[C@@H]2CC[NH2+]C2)CC1 20440462 166090627 /nfs/dbraw/zinc/09/06/27/166090627.db2.gz ZXFYBZCIHVSELR-SNVBAGLBSA-N 1 3 168.284 1.082 50 0 in-vitro ADAAHO C1CCN(C2CC[NH2+]CC2)CC1 388302 166090805 /nfs/dbraw/zinc/09/08/05/166090805.db2.gz QDVBKXJMLILLLB-UHFFFAOYSA-N 1 3 168.284 1.224 50 0 in-vivo ADAAHO C1CCN(C[C@H]2CC[NH2+]C2)CC1 20440466 166091538 /nfs/dbraw/zinc/09/15/38/166091538.db2.gz ZXFYBZCIHVSELR-JTQLQIEISA-N 1 3 168.284 1.082 50 0 in-vitro ADAAHO C1CCN(C2C[C@@H]3CC[C@H](C2)[NH2+]3)C1 14629105 166091688 /nfs/dbraw/zinc/09/16/88/166091688.db2.gz OIKXCXXVIKMIJX-ZACCUICWSA-N 1 3 180.295 1.365 50 0 in-vitro ADAAHO C1CC[NH2+][C@@H]([C@H]2CCCNC2)CC1 12357046 166091986 /nfs/dbraw/zinc/09/19/86/166091986.db2.gz NILYFVLXUNTUTG-WDEREUQCSA-N 1 3 182.311 1.518 50 0 ADAAHO C1CC[NH2+][C@H]([C@H]2CCCNC2)CC1 12357047 166091988 /nfs/dbraw/zinc/09/19/88/166091988.db2.gz NILYFVLXUNTUTG-QWRGUYRKSA-N 1 3 182.311 1.518 50 0 ADAAHO C1CCN(C2C[C@@H]3CC[C@H](C2)[NH2+]3)CC1 14629098 166092062 /nfs/dbraw/zinc/09/20/62/166092062.db2.gz MTYCQQIZRUSGHR-FOSCPWQOSA-N 1 3 194.322 1.755 50 0 ADAAHO C1CC[NH2+][C@H]([C@@H]2CCCNC2)CC1 12357045 166092065 /nfs/dbraw/zinc/09/20/65/166092065.db2.gz NILYFVLXUNTUTG-MNOVXSKESA-N 1 3 182.311 1.518 50 0 ADAAHO C1CC[C@@H](CCN2CCCC2)[NH2+]C1 2048665 166092068 /nfs/dbraw/zinc/09/20/68/166092068.db2.gz JVSMUMJQZBRHHK-NSHDSACASA-N 1 3 182.311 1.614 50 0 in-vitro ADAAHO C1CC[NH+](C[C@H]2CCCNC2)CC1 16124095 166092150 /nfs/dbraw/zinc/09/21/50/166092150.db2.gz RJGUFVISCJPEBP-NSHDSACASA-N 1 3 182.311 1.472 50 0 in-vitro ADAAHO C1CCN(C[C@H]2CCC[NH2+]C2)CC1 16124095 166092151 /nfs/dbraw/zinc/09/21/51/166092151.db2.gz RJGUFVISCJPEBP-NSHDSACASA-N 1 3 182.311 1.472 50 0 in-vitro ADAAHO C1CC[NH2+][C@@H]([C@@H]2CCCNC2)CC1 12357044 166092494 /nfs/dbraw/zinc/09/24/94/166092494.db2.gz NILYFVLXUNTUTG-GHMZBOCLSA-N 1 3 182.311 1.518 50 0 ADAAHO C1CC[NH+](C[C@@H]2CCCNC2)CC1 16124093 166092732 /nfs/dbraw/zinc/09/27/32/166092732.db2.gz RJGUFVISCJPEBP-LLVKDONJSA-N 1 3 182.311 1.472 50 0 in-vitro ADAAHO C1CCN(C[C@@H]2CCC[NH2+]C2)CC1 16124093 166092734 /nfs/dbraw/zinc/09/27/34/166092734.db2.gz RJGUFVISCJPEBP-LLVKDONJSA-N 1 3 182.311 1.472 50 0 in-vitro ADAAHO C1CC[C@H](CCN2CCCC2)[NH2+]C1 1646599 166094714 /nfs/dbraw/zinc/09/47/14/166094714.db2.gz JVSMUMJQZBRHHK-LLVKDONJSA-N 1 3 182.311 1.614 50 0 in-vitro ADAAHO C1CN(CC2CC2)C[C@@]2(C1)CC[NH2+]C2 72133000 166095897 /nfs/dbraw/zinc/09/58/97/166095897.db2.gz DLWWPZKVOAYCLY-LBPRGKRZSA-N 1 3 194.322 1.472 50 0 ADAAHO C1CN(CC2CC2)C[C@]2(C1)CC[NH2+]C2 72133001 166096230 /nfs/dbraw/zinc/09/62/30/166096230.db2.gz DLWWPZKVOAYCLY-GFCCVEGCSA-N 1 3 194.322 1.472 50 0 ADAAHO C1CNC[C@H](C[NH+]2CCCC2)C1 4312795 166096863 /nfs/dbraw/zinc/09/68/63/166096863.db2.gz DJMGCHHOJIKYCP-SNVBAGLBSA-N 1 3 168.284 1.082 50 0 in-vitro ADAAHO C1C[NH2+]C[C@H](CN2CCCC2)C1 4312795 166096865 /nfs/dbraw/zinc/09/68/65/166096865.db2.gz DJMGCHHOJIKYCP-SNVBAGLBSA-N 1 3 168.284 1.082 50 0 in-vitro ADAAHO CC(C)(C)C[NH+]1CCC(N)CC1 11729459 166352226 /nfs/dbraw/zinc/35/22/26/166352226.db2.gz BJOFVKOYOSXKPD-UHFFFAOYSA-N 1 3 170.300 1.456 50 0 ADAAHO CC(C)(C)C[NH2+]C1CCNCC1 40493083 166353967 /nfs/dbraw/zinc/35/39/67/166353967.db2.gz UEPHCTSBEVCEFH-UHFFFAOYSA-N 1 3 170.300 1.374 50 0 ADAAHO CC(C)(C)[N@@H+]1CC[C@H](CN)C1 11891444 166358900 /nfs/dbraw/zinc/35/89/00/166358900.db2.gz VEEMPJFRZBKMQS-MRVPVSSYSA-N 1 3 156.273 1.066 50 0 ADAAHO CC(C)(C)[N@H+]1CC[C@H](CN)C1 11891444 166358902 /nfs/dbraw/zinc/35/89/02/166358902.db2.gz VEEMPJFRZBKMQS-MRVPVSSYSA-N 1 3 156.273 1.066 50 0 ADAAHO CC(C)(C)[NH+]1CCC(N)CC1 19440626 166359192 /nfs/dbraw/zinc/35/91/92/166359192.db2.gz SNZAIGXZGPEBGY-UHFFFAOYSA-N 1 3 156.273 1.208 50 0 in-vitro ADAAHO CC(C)(C)N1CCC([NH3+])CC1 19440626 166359194 /nfs/dbraw/zinc/35/91/94/166359194.db2.gz SNZAIGXZGPEBGY-UHFFFAOYSA-N 1 3 156.273 1.208 50 0 in-vitro ADAAHO CC(C)(C)[N@@H+]1CC[C@@H](CN)C1 11891442 166360182 /nfs/dbraw/zinc/36/01/82/166360182.db2.gz VEEMPJFRZBKMQS-QMMMGPOBSA-N 1 3 156.273 1.066 50 0 ADAAHO CC(C)(C)[N@H+]1CC[C@@H](CN)C1 11891442 166360185 /nfs/dbraw/zinc/36/01/85/166360185.db2.gz VEEMPJFRZBKMQS-QMMMGPOBSA-N 1 3 156.273 1.066 50 0 ADAAHO CC(C)(C)NCC[NH2+]C1CC1 39712275 166365985 /nfs/dbraw/zinc/36/59/85/166365985.db2.gz JTFXZMAKBGEJNY-UHFFFAOYSA-N 1 3 156.273 1.127 50 0 ADAAHO CC(C)(C)[C@H]([NH3+])CN1CCCC1 32445495 166379759 /nfs/dbraw/zinc/37/97/59/166379759.db2.gz IWODVMXFHKPVBD-SECBINFHSA-N 1 3 170.300 1.456 50 0 ADAAHO CC1CCC([NH+]2CCC(N)CC2)CC1 19477691 166747525 /nfs/dbraw/zinc/74/75/25/166747525.db2.gz AEVREEGMRWWGQX-UHFFFAOYSA-N 1 3 196.338 1.988 50 0 in-vitro ADAAHO CC1CCC(N2CCC([NH3+])CC2)CC1 19477691 166747526 /nfs/dbraw/zinc/74/75/26/166747526.db2.gz AEVREEGMRWWGQX-UHFFFAOYSA-N 1 3 196.338 1.988 50 0 in-vitro ADAAHO CCCC1CCN(CCC[NH3+])CC1 4716440 166839341 /nfs/dbraw/zinc/83/93/41/166839341.db2.gz ITYNABRHECJKEX-UHFFFAOYSA-N 1 3 184.327 1.847 50 0 ADAAHO CCN(CC)C1C[C@@H]2CC[C@H](C1)[NH2+]2 14629091 167163463 /nfs/dbraw/zinc/16/34/63/167163463.db2.gz NVTCRWFEIHAKKU-ZACCUICWSA-N 1 3 182.311 1.611 50 0 in-vitro ADAAHO CCN(CC)C1CC[NH2+]CC1 2539008 167164775 /nfs/dbraw/zinc/16/47/75/167164775.db2.gz OUXRMEUJNPVXMM-UHFFFAOYSA-N 1 3 156.273 1.080 50 0 in-vitro ADAAHO CCN(CC)CC[C@@H]1CCCC[NH2+]1 6677782 167165566 /nfs/dbraw/zinc/16/55/66/167165566.db2.gz OAJBLGVEZPYPSE-NSHDSACASA-N 1 3 184.327 1.860 50 0 ADAAHO CCN(CC)CC[C@@H](C)[NH3+] 6662212 167165921 /nfs/dbraw/zinc/16/59/21/167165921.db2.gz MYILNZVZVCMGRB-MRVPVSSYSA-N 1 3 144.262 1.066 50 0 in-vitro ADAAHO CCN(CC)CC[C@H]1CCCC[NH2+]1 6677783 167166013 /nfs/dbraw/zinc/16/60/13/167166013.db2.gz OAJBLGVEZPYPSE-LLVKDONJSA-N 1 3 184.327 1.860 50 0 ADAAHO CCN(CC)CC[C@H](C)[NH3+] 6662210 167167380 /nfs/dbraw/zinc/16/73/80/167167380.db2.gz MYILNZVZVCMGRB-QMMMGPOBSA-N 1 3 144.262 1.066 50 0 in-vitro ADAAHO CC[NH+](CC)C[C@@H]1CCCC[C@@H]1N 26443133 167169099 /nfs/dbraw/zinc/16/90/99/167169099.db2.gz BJHFVTGSIAZFIQ-QWRGUYRKSA-N 1 3 184.327 1.846 50 0 ADAAHO CCN(CC)C[C@@H]1CCCC[C@@H]1[NH3+] 26443133 167169101 /nfs/dbraw/zinc/16/91/01/167169101.db2.gz BJHFVTGSIAZFIQ-QWRGUYRKSA-N 1 3 184.327 1.846 50 0 ADAAHO CC[NH+](CC)C[C@H]1CCCC[C@H]1N 26443143 167169303 /nfs/dbraw/zinc/16/93/03/167169303.db2.gz BJHFVTGSIAZFIQ-GHMZBOCLSA-N 1 3 184.327 1.846 50 0 ADAAHO CCN(CC)C[C@H]1CCCC[C@H]1[NH3+] 26443143 167169304 /nfs/dbraw/zinc/16/93/04/167169304.db2.gz BJHFVTGSIAZFIQ-GHMZBOCLSA-N 1 3 184.327 1.846 50 0 ADAAHO CC[NH+](CC)C[C@@H]1CCCC[C@H]1N 26443140 167169881 /nfs/dbraw/zinc/16/98/81/167169881.db2.gz BJHFVTGSIAZFIQ-WDEREUQCSA-N 1 3 184.327 1.846 50 0 ADAAHO CCN(CC)C[C@@H]1CCCC[C@H]1[NH3+] 26443140 167169885 /nfs/dbraw/zinc/16/98/85/167169885.db2.gz BJHFVTGSIAZFIQ-WDEREUQCSA-N 1 3 184.327 1.846 50 0 ADAAHO CC[NH+](CC)C[C@@H]1CCCNC1 4384341 167170118 /nfs/dbraw/zinc/17/01/18/167170118.db2.gz DOQHFNCPMZRSIA-SNVBAGLBSA-N 1 3 170.300 1.328 50 0 in-vitro ADAAHO CCN(CC)C[C@@H]1CCC[NH2+]C1 4384341 167170122 /nfs/dbraw/zinc/17/01/22/167170122.db2.gz DOQHFNCPMZRSIA-SNVBAGLBSA-N 1 3 170.300 1.328 50 0 in-vitro ADAAHO CC[NH+](CC)C[C@H]1CCCNC1 4384342 167170245 /nfs/dbraw/zinc/17/02/45/167170245.db2.gz DOQHFNCPMZRSIA-JTQLQIEISA-N 1 3 170.300 1.328 50 0 in-vitro ADAAHO CCN(CC)C[C@H]1CCC[NH2+]C1 4384342 167170247 /nfs/dbraw/zinc/17/02/47/167170247.db2.gz DOQHFNCPMZRSIA-JTQLQIEISA-N 1 3 170.300 1.328 50 0 in-vitro ADAAHO CC[NH+](CC)C[C@H]1CCCC[C@@H]1N 26443137 167171250 /nfs/dbraw/zinc/17/12/50/167171250.db2.gz BJHFVTGSIAZFIQ-MNOVXSKESA-N 1 3 184.327 1.846 50 0 ADAAHO CCN(CC)C[C@H]1CCCC[C@@H]1[NH3+] 26443137 167171252 /nfs/dbraw/zinc/17/12/52/167171252.db2.gz BJHFVTGSIAZFIQ-MNOVXSKESA-N 1 3 184.327 1.846 50 0 ADAAHO CC[NH+](CC)[C@H]1CC[C@@H](N)C1 71495598 167171896 /nfs/dbraw/zinc/17/18/96/167171896.db2.gz PSIUBKLOGMHXIS-BDAKNGLRSA-N 1 3 156.273 1.208 50 0 ADAAHO CCN(CC)[C@H]1CC[C@@H]([NH3+])C1 71495598 167171897 /nfs/dbraw/zinc/17/18/97/167171897.db2.gz PSIUBKLOGMHXIS-BDAKNGLRSA-N 1 3 156.273 1.208 50 0 ADAAHO CC[NH+](CC)[C@H]1CC[C@H](N)C1 71495596 167172038 /nfs/dbraw/zinc/17/20/38/167172038.db2.gz PSIUBKLOGMHXIS-IUCAKERBSA-N 1 3 156.273 1.208 50 0 ADAAHO CCN(CC)[C@H]1CC[C@H]([NH3+])C1 71495596 167172040 /nfs/dbraw/zinc/17/20/40/167172040.db2.gz PSIUBKLOGMHXIS-IUCAKERBSA-N 1 3 156.273 1.208 50 0 ADAAHO CC[NH+](CC)[C@@H]1CC[C@H](N)C1 71495595 167172504 /nfs/dbraw/zinc/17/25/04/167172504.db2.gz PSIUBKLOGMHXIS-DTWKUNHWSA-N 1 3 156.273 1.208 50 0 ADAAHO CCN(CC)[C@@H]1CC[C@H]([NH3+])C1 71495595 167172506 /nfs/dbraw/zinc/17/25/06/167172506.db2.gz PSIUBKLOGMHXIS-DTWKUNHWSA-N 1 3 156.273 1.208 50 0 ADAAHO CC[NH+](CC)[C@@H]1CC[C@@H](N)C1 71495597 167173668 /nfs/dbraw/zinc/17/36/68/167173668.db2.gz PSIUBKLOGMHXIS-RKDXNWHRSA-N 1 3 156.273 1.208 50 0 ADAAHO CCN(CC)[C@@H]1CC[C@@H]([NH3+])C1 71495597 167173671 /nfs/dbraw/zinc/17/36/71/167173671.db2.gz PSIUBKLOGMHXIS-RKDXNWHRSA-N 1 3 156.273 1.208 50 0 ADAAHO CCN(CCC[NH3+])Cc1ccccc1 54969028 167178612 /nfs/dbraw/zinc/17/86/12/167178612.db2.gz VBARFWGILFILHY-UHFFFAOYSA-N 1 3 192.306 1.857 50 0 ADAAHO CC[N@H+](CCCN)C1CCCCC1 22166842 167181934 /nfs/dbraw/zinc/18/19/34/167181934.db2.gz LDCBRUHKFZSXKE-UHFFFAOYSA-N 1 3 184.327 1.990 50 0 ADAAHO CC[N@@H+](CCCN)C1CCCCC1 22166842 167181937 /nfs/dbraw/zinc/18/19/37/167181937.db2.gz LDCBRUHKFZSXKE-UHFFFAOYSA-N 1 3 184.327 1.990 50 0 ADAAHO CCN1CCC[C@@]2(CCC[NH2+]C2)C1 20418065 167207441 /nfs/dbraw/zinc/20/74/41/167207441.db2.gz VBSFDWZWDAXBML-LLVKDONJSA-N 1 3 182.311 1.472 50 0 in-vitro ADAAHO CC[N@@H+]1CCC[C@@]2(CCCNC2)C1 20418065 167207442 /nfs/dbraw/zinc/20/74/42/167207442.db2.gz VBSFDWZWDAXBML-LLVKDONJSA-N 1 3 182.311 1.472 50 0 in-vitro ADAAHO CC[N@H+]1CCC[C@@]2(CCCNC2)C1 20418065 167207443 /nfs/dbraw/zinc/20/74/43/167207443.db2.gz VBSFDWZWDAXBML-LLVKDONJSA-N 1 3 182.311 1.472 50 0 in-vitro ADAAHO CCN1CCC[C@]2(CCC[NH2+]C2)C1 20418068 167209710 /nfs/dbraw/zinc/20/97/10/167209710.db2.gz VBSFDWZWDAXBML-NSHDSACASA-N 1 3 182.311 1.472 50 0 in-vitro ADAAHO CC[N@@H+]1CCC[C@]2(CCCNC2)C1 20418068 167209712 /nfs/dbraw/zinc/20/97/12/167209712.db2.gz VBSFDWZWDAXBML-NSHDSACASA-N 1 3 182.311 1.472 50 0 in-vitro ADAAHO CC[N@H+]1CCC[C@]2(CCCNC2)C1 20418068 167209713 /nfs/dbraw/zinc/20/97/13/167209713.db2.gz VBSFDWZWDAXBML-NSHDSACASA-N 1 3 182.311 1.472 50 0 in-vitro ADAAHO CC[N@H+]1C[C@]2(C)CNC[C@](C)(C1)C2 14000963 167229066 /nfs/dbraw/zinc/22/90/66/167229066.db2.gz IQSHXHMFRKXLIU-PHIMTYICSA-N 1 3 182.311 1.328 50 0 ADAAHO CC[N@@H+]1C[C@]2(C)CNC[C@](C)(C1)C2 14000963 167229067 /nfs/dbraw/zinc/22/90/67/167229067.db2.gz IQSHXHMFRKXLIU-PHIMTYICSA-N 1 3 182.311 1.328 50 0 ADAAHO CC[NH2+]CCCN1CCCC1 19736961 167260925 /nfs/dbraw/zinc/26/09/25/167260925.db2.gz QBXOEDRXHFFODI-UHFFFAOYSA-N 1 3 156.273 1.082 50 0 in-vitro ADAAHO CC[NH2+]CCCN1CCC(C)CC1 19736960 167262371 /nfs/dbraw/zinc/26/23/71/167262371.db2.gz TZQWHHGMSDUZAJ-UHFFFAOYSA-N 1 3 184.327 1.718 50 0 in-vitro ADAAHO CCNCCC[NH2+]C(C)(C)C 19736952 167262444 /nfs/dbraw/zinc/26/24/44/167262444.db2.gz WABQHCAIVKPFLV-UHFFFAOYSA-N 1 3 158.289 1.374 50 0 in-vitro ADAAHO CC[NH2+]CCCN1CCCCCC1 19736958 167262594 /nfs/dbraw/zinc/26/25/94/167262594.db2.gz XWHMZYAYEFBPJQ-UHFFFAOYSA-N 1 3 184.327 1.862 50 0 in-vitro ADAAHO CCNCCC[NH2+][C@H](C)CC 19737017 167262853 /nfs/dbraw/zinc/26/28/53/167262853.db2.gz PYGQKPWPZIYBKM-SECBINFHSA-N 1 3 158.289 1.374 50 0 ADAAHO CCNCCC[NH2+]C1CCCCC1 19736974 167263227 /nfs/dbraw/zinc/26/32/27/167263227.db2.gz YOFALYLASSEFDO-UHFFFAOYSA-N 1 3 184.327 1.908 50 0 ADAAHO CCNCCC[NH2+][C@@H](C)CC 19737016 167263232 /nfs/dbraw/zinc/26/32/32/167263232.db2.gz PYGQKPWPZIYBKM-VIFPVBQESA-N 1 3 158.289 1.374 50 0 ADAAHO CC[NH2+]CCCN(CC)CC 19736946 167264035 /nfs/dbraw/zinc/26/40/35/167264035.db2.gz BIESSHWVDLDLJM-UHFFFAOYSA-N 1 3 158.289 1.328 50 0 in-vitro ADAAHO CC[NH2+]CCNC1CCCCC1 39712248 167265432 /nfs/dbraw/zinc/26/54/32/167265432.db2.gz YVWCJMITLSXEQB-UHFFFAOYSA-N 1 3 170.300 1.518 50 0 in-vitro ADAAHO CC[NH2+]Cc1ccc(CN(C)C)cc1 20216493 167274760 /nfs/dbraw/zinc/27/47/60/167274760.db2.gz YRIUBFPRWAORJI-UHFFFAOYSA-N 1 3 192.306 1.858 50 0 in-vitro ADAAHO CN(C)Cc1ccc(C[NH3+])cc1 3649974 167845642 /nfs/dbraw/zinc/84/56/42/167845642.db2.gz LYABQIBGTULUFB-UHFFFAOYSA-N 1 3 164.252 1.207 50 0 ADAAHO CN(C)Cc1ccccc1C[NH3+] 4207140 167845649 /nfs/dbraw/zinc/84/56/49/167845649.db2.gz GRRUSEDCZUTRDP-UHFFFAOYSA-N 1 3 164.252 1.207 50 0 in-vitro ADAAHO C[NH2+]CC[C@@H]1CCCCN1C 49753020 168000186 /nfs/dbraw/zinc/00/01/86/168000186.db2.gz JVGRPGFRWNJJPB-VIFPVBQESA-N 1 3 156.273 1.080 50 0 in-vitro ADAAHO CNCC[C@@H]1CCCC[N@@H+]1C 49753020 168000187 /nfs/dbraw/zinc/00/01/87/168000187.db2.gz JVGRPGFRWNJJPB-VIFPVBQESA-N 1 3 156.273 1.080 50 0 in-vitro ADAAHO CNCC[C@@H]1CCCC[N@H+]1C 49753020 168000188 /nfs/dbraw/zinc/00/01/88/168000188.db2.gz JVGRPGFRWNJJPB-VIFPVBQESA-N 1 3 156.273 1.080 50 0 in-vitro ADAAHO CNCC[C@H](C)[NH+]1CCCC1 19088055 168000196 /nfs/dbraw/zinc/00/01/96/168000196.db2.gz OXVWEKVYYQQSFI-VIFPVBQESA-N 1 3 156.273 1.080 50 0 ADAAHO C[NH2+]CC[C@H](C)N1CCCC1 19088055 168000198 /nfs/dbraw/zinc/00/01/98/168000198.db2.gz OXVWEKVYYQQSFI-VIFPVBQESA-N 1 3 156.273 1.080 50 0 ADAAHO CNC[C@@H]1CC[N@H+](CC(C)C)C1 11891844 168007898 /nfs/dbraw/zinc/00/78/98/168007898.db2.gz XWFNVFMJHRSQIC-JTQLQIEISA-N 1 3 170.300 1.184 50 0 in-vitro ADAAHO CNC[C@@H]1CC[N@@H+](CC(C)C)C1 11891844 168007901 /nfs/dbraw/zinc/00/79/01/168007901.db2.gz XWFNVFMJHRSQIC-JTQLQIEISA-N 1 3 170.300 1.184 50 0 in-vitro ADAAHO C[NH2+]C[C@@H]1CCCN(C(C)C)C1 4384299 168008395 /nfs/dbraw/zinc/00/83/95/168008395.db2.gz YOGRGJFVVOUGCH-JTQLQIEISA-N 1 3 170.300 1.326 50 0 in-vitro ADAAHO C[NH2+]C[C@H]1CCCN(C(C)C)C1 4384298 168013284 /nfs/dbraw/zinc/01/32/84/168013284.db2.gz YOGRGJFVVOUGCH-SNVBAGLBSA-N 1 3 170.300 1.326 50 0 in-vitro ADAAHO CNC[C@H]1CC[N@H+](CC(C)C)C1 11891848 168014878 /nfs/dbraw/zinc/01/48/78/168014878.db2.gz XWFNVFMJHRSQIC-SNVBAGLBSA-N 1 3 170.300 1.184 50 0 in-vitro ADAAHO CNC[C@H]1CC[N@@H+](CC(C)C)C1 11891848 168014879 /nfs/dbraw/zinc/01/48/79/168014879.db2.gz XWFNVFMJHRSQIC-SNVBAGLBSA-N 1 3 170.300 1.184 50 0 in-vitro ADAAHO C[NH2+]Cc1ccc(CN(C)C)cc1 19090160 168018621 /nfs/dbraw/zinc/01/86/21/168018621.db2.gz TYMWHXVEBSVNAA-UHFFFAOYSA-N 1 3 178.279 1.468 50 0 in-vitro ADAAHO C[NH2+]Cc1cccc(CN(C)C)c1 19090157 168019190 /nfs/dbraw/zinc/01/91/90/168019190.db2.gz LKKKECARVKDIIH-UHFFFAOYSA-N 1 3 178.279 1.468 50 0 ADAAHO C[NH2+]Cc1ccccc1CN(C)C 19090154 168020569 /nfs/dbraw/zinc/02/05/69/168020569.db2.gz PSSOVGAKCZAFMG-UHFFFAOYSA-N 1 3 178.279 1.468 50 0 ADAAHO COc1ccc(CNCCC[NH3+])cc1 3852011 168250941 /nfs/dbraw/zinc/25/09/41/168250941.db2.gz GOPCLQUKFLLWCG-UHFFFAOYSA-N 1 3 194.278 1.134 50 0 ADAAHO C[C@@H](CC[NH3+])N(C)Cc1ccccc1 19779199 168337196 /nfs/dbraw/zinc/33/71/96/168337196.db2.gz HGDNYWBJWULGKT-NSHDSACASA-N 1 3 192.306 1.856 50 0 in-vitro ADAAHO C[C@@H](CCN)[NH+]1CCCCC1 19673682 168338013 /nfs/dbraw/zinc/33/80/13/168338013.db2.gz JALHJUKRXXWMPV-VIFPVBQESA-N 1 3 156.273 1.210 50 0 in-vitro ADAAHO C[C@@H](CC[NH3+])N1CCCCC1 19673682 168338014 /nfs/dbraw/zinc/33/80/14/168338014.db2.gz JALHJUKRXXWMPV-VIFPVBQESA-N 1 3 156.273 1.210 50 0 in-vitro ADAAHO C[C@@H](CCN)[NH+]1CCCCCC1 19779176 168338336 /nfs/dbraw/zinc/33/83/36/168338336.db2.gz CILBNNCZOYVSLS-JTQLQIEISA-N 1 3 170.300 1.600 50 0 ADAAHO C[C@@H](CN)C[NH+]1CCCCC1 11804617 168342782 /nfs/dbraw/zinc/34/27/82/168342782.db2.gz SFNKFWIIQFWXTC-VIFPVBQESA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO C[C@@H](C[NH3+])CN1CCCCC1 11804617 168342784 /nfs/dbraw/zinc/34/27/84/168342784.db2.gz SFNKFWIIQFWXTC-VIFPVBQESA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO C[C@@H](C[NH3+])CNCc1ccccc1 44069176 168343191 /nfs/dbraw/zinc/34/31/91/168343191.db2.gz RICFCTFKNQIVMT-JTQLQIEISA-N 1 3 178.279 1.371 50 0 in-vitro ADAAHO C[C@@H](CN)C[NH+]1CCCCCC1 11822408 168343734 /nfs/dbraw/zinc/34/37/34/168343734.db2.gz VEGBREJXVGTQRO-JTQLQIEISA-N 1 3 170.300 1.457 50 0 ADAAHO C[C@@H](N)CC[NH+]1CCCCCC1 4384332 168361736 /nfs/dbraw/zinc/36/17/36/168361736.db2.gz YHGWYQDNQLHADE-SNVBAGLBSA-N 1 3 170.300 1.600 50 0 ADAAHO C[C@@H](N)[C@@H]1CCC[N@@H+](C2CCC2)C1 69724542 168368348 /nfs/dbraw/zinc/36/83/48/168368348.db2.gz QJHMDAYMKUALJA-NXEZZACHSA-N 1 3 182.311 1.598 50 0 in-vitro ADAAHO C[C@@H](N)[C@@H]1CCC[N@H+](C2CCC2)C1 69724542 168368349 /nfs/dbraw/zinc/36/83/49/168368349.db2.gz QJHMDAYMKUALJA-NXEZZACHSA-N 1 3 182.311 1.598 50 0 in-vitro ADAAHO C[C@@H]([NH3+])[C@@H]1CCCN(C2CCC2)C1 69724542 168368350 /nfs/dbraw/zinc/36/83/50/168368350.db2.gz QJHMDAYMKUALJA-NXEZZACHSA-N 1 3 182.311 1.598 50 0 in-vitro ADAAHO C[C@@H](N)[C@H]1CCC[N@@H+](C2CCC2)C1 69724548 168368393 /nfs/dbraw/zinc/36/83/93/168368393.db2.gz QJHMDAYMKUALJA-ZJUUUORDSA-N 1 3 182.311 1.598 50 0 in-vitro ADAAHO C[C@@H](N)[C@H]1CCC[N@H+](C2CCC2)C1 69724548 168368394 /nfs/dbraw/zinc/36/83/94/168368394.db2.gz QJHMDAYMKUALJA-ZJUUUORDSA-N 1 3 182.311 1.598 50 0 in-vitro ADAAHO C[C@@H]([NH3+])[C@H]1CCCN(C2CCC2)C1 69724548 168368396 /nfs/dbraw/zinc/36/83/96/168368396.db2.gz QJHMDAYMKUALJA-ZJUUUORDSA-N 1 3 182.311 1.598 50 0 in-vitro ADAAHO C[C@@H](NCCC[NH3+])c1ccccc1 19736897 168380254 /nfs/dbraw/zinc/38/02/54/168380254.db2.gz NQONXAAXIFYYMX-SNVBAGLBSA-N 1 3 178.279 1.686 50 0 ADAAHO FC1CC[NH+](C2CCNCC2)CC1 71257246 169075442 /nfs/dbraw/zinc/07/54/42/169075442.db2.gz HCOPLSQKRZCIPU-UHFFFAOYSA-N 1 3 186.274 1.172 50 0 ADAAHO [NH3+]C[C@H]1CCN(Cc2ccccc2)C1 4203927 169216627 /nfs/dbraw/zinc/21/66/27/169216627.db2.gz SUAKIVNGQVUKJA-GFCCVEGCSA-N 1 3 190.290 1.467 50 0 in-vitro ADAAHO NCCC[NH+]1CCCCCC1 2163878 169182135 /nfs/dbraw/zinc/18/21/35/169182135.db2.gz FXTRRLIESPAUHT-UHFFFAOYSA-N 1 3 156.273 1.211 50 0 ADAAHO [NH3+]CCCNCc1ccccc1 2564828 169183244 /nfs/dbraw/zinc/18/32/44/169183244.db2.gz RFLHDXQRFPJPRR-UHFFFAOYSA-N 1 3 164.252 1.125 50 0 in-vitro ADAAHO NCCC[NH2+]C1CCCCC1 1536989 169183729 /nfs/dbraw/zinc/18/37/29/169183729.db2.gz ITZPOSYADVYECJ-UHFFFAOYSA-N 1 3 156.273 1.258 50 0 ADAAHO [NH3+]CCCNCc1ccc(Cl)cc1 54957284 169184040 /nfs/dbraw/zinc/18/40/40/169184040.db2.gz RMASORJTUXYTIP-UHFFFAOYSA-N 1 3 198.697 1.778 50 0 in-vitro ADAAHO NCCC[NH2+]CCCc1ccccc1 37713448 169184059 /nfs/dbraw/zinc/18/40/59/169184059.db2.gz KVQFEIUOCUWSAU-UHFFFAOYSA-N 1 3 192.306 1.558 50 0 in-vitro ADAAHO [NH3+]CCCNCCCc1ccccc1 37713448 169184060 /nfs/dbraw/zinc/18/40/60/169184060.db2.gz KVQFEIUOCUWSAU-UHFFFAOYSA-N 1 3 192.306 1.558 50 0 in-vitro ADAAHO [NH3+]CCCc1ncc2ccccn12 20236852 169185575 /nfs/dbraw/zinc/18/55/75/169185575.db2.gz QSSRFWXCHGIPJU-UHFFFAOYSA-N 1 3 175.235 1.226 50 0 ADAAHO Nc1ccc2nc(CCC[NH3+])[nH]c2c1 5323338 169185621 /nfs/dbraw/zinc/18/56/21/169185621.db2.gz DLZMDEHEPXHCTC-UHFFFAOYSA-N 1 3 190.250 1.036 50 0 ADAAHO NCC[NH2+]Cc1cccc(Cl)c1 32919754 169189653 /nfs/dbraw/zinc/18/96/53/169189653.db2.gz WFDIONAMRSWISW-UHFFFAOYSA-N 1 3 184.670 1.388 50 0 ADAAHO N[C@H](CC[NH3+])c1ccccc1 39375623 169193152 /nfs/dbraw/zinc/19/31/52/169193152.db2.gz PLDPCRJUQLPMNU-SECBINFHSA-N 1 3 150.225 1.035 50 0 in-vitro ADAAHO NCC[C@@]1(c2cccnc2)CCC[NH2+]1 91692931 169194423 /nfs/dbraw/zinc/19/44/23/169194423.db2.gz PEULUYDKMPCSAN-LLVKDONJSA-N 1 3 191.278 1.009 50 0 in-vitro ADAAHO [NH3+]CC[C@@]1(c2cccnc2)CCCN1 91692931 169194424 /nfs/dbraw/zinc/19/44/24/169194424.db2.gz PEULUYDKMPCSAN-LLVKDONJSA-N 1 3 191.278 1.009 50 0 in-vitro ADAAHO N[C@@H](CC[NH3+])c1ccccc1 39375624 169194565 /nfs/dbraw/zinc/19/45/65/169194565.db2.gz PLDPCRJUQLPMNU-VIFPVBQESA-N 1 3 150.225 1.035 50 0 in-vitro ADAAHO NCC[C@]1(c2cccnc2)CCC[NH2+]1 91692932 169196538 /nfs/dbraw/zinc/19/65/38/169196538.db2.gz PEULUYDKMPCSAN-NSHDSACASA-N 1 3 191.278 1.009 50 0 in-vitro ADAAHO [NH3+]CC[C@]1(c2cccnc2)CCCN1 91692932 169196539 /nfs/dbraw/zinc/19/65/39/169196539.db2.gz PEULUYDKMPCSAN-NSHDSACASA-N 1 3 191.278 1.009 50 0 in-vitro ADAAHO [NH3+]CCc1c[nH]c2ccncc12 45328765 169197146 /nfs/dbraw/zinc/19/71/46/169197146.db2.gz MPGWXKYGIDJLQT-UHFFFAOYSA-N 1 3 161.208 1.064 50 0 ADAAHO NC[C@@H](C[NH+]1CCCC1)C1CC1 258387739 169204044 /nfs/dbraw/zinc/20/40/44/169204044.db2.gz UBSLMHSTYZGEIJ-JTQLQIEISA-N 1 3 168.284 1.067 50 0 ADAAHO NC[C@@H]1CCCC[C@@H]1[NH+]1CCCC1 37156895 169206848 /nfs/dbraw/zinc/20/68/48/169206848.db2.gz DTGCIIMFGOEQDI-QWRGUYRKSA-N 1 3 182.311 1.600 50 0 ADAAHO NC[C@@H]1CCC[N@@H+](C2CCCCC2)C1 12953693 169207377 /nfs/dbraw/zinc/20/73/77/169207377.db2.gz FNSJEOPMBGXGSZ-NSHDSACASA-N 1 3 196.338 1.990 50 0 ADAAHO NC[C@@H]1CCC[N@H+](C2CCCCC2)C1 12953693 169207378 /nfs/dbraw/zinc/20/73/78/169207378.db2.gz FNSJEOPMBGXGSZ-NSHDSACASA-N 1 3 196.338 1.990 50 0 ADAAHO NC[C@@H]1CC[N@@H+](C2CCCCC2)C1 11891225 169207597 /nfs/dbraw/zinc/20/75/97/169207597.db2.gz SIQRKOMGBAVKOH-JTQLQIEISA-N 1 3 182.311 1.600 50 0 ADAAHO NC[C@@H]1CC[N@H+](C2CCCCC2)C1 11891225 169207598 /nfs/dbraw/zinc/20/75/98/169207598.db2.gz SIQRKOMGBAVKOH-JTQLQIEISA-N 1 3 182.311 1.600 50 0 ADAAHO [NH3+]C[C@@H]1CCCN2CCCC[C@H]12 4577241 169208104 /nfs/dbraw/zinc/20/81/04/169208104.db2.gz WSBDCEJEINRUML-VHSXEESVSA-N 1 3 168.284 1.210 50 0 biogenic ADAAHO NC[C@@H]1CCCC[C@H]1[NH+]1CCCC1 37156897 169208122 /nfs/dbraw/zinc/20/81/22/169208122.db2.gz DTGCIIMFGOEQDI-WDEREUQCSA-N 1 3 182.311 1.600 50 0 ADAAHO NC[C@@H]1CC[N@@H+](C2CCCC2)C1 11891216 169208167 /nfs/dbraw/zinc/20/81/67/169208167.db2.gz MGDCKTCOYNYEIP-VIFPVBQESA-N 1 3 168.284 1.210 50 0 ADAAHO NC[C@@H]1CC[N@H+](C2CCCC2)C1 11891216 169208168 /nfs/dbraw/zinc/20/81/68/169208168.db2.gz MGDCKTCOYNYEIP-VIFPVBQESA-N 1 3 168.284 1.210 50 0 ADAAHO NC[C@@H]1CCC[N@@H+](C2CCCC2)C1 16941902 169208171 /nfs/dbraw/zinc/20/81/71/169208171.db2.gz ZLTWPPIYKFZCGN-JTQLQIEISA-N 1 3 182.311 1.600 50 0 ADAAHO NC[C@@H]1CCC[N@H+](C2CCCC2)C1 16941902 169208172 /nfs/dbraw/zinc/20/81/72/169208172.db2.gz ZLTWPPIYKFZCGN-JTQLQIEISA-N 1 3 182.311 1.600 50 0 ADAAHO [NH3+]C[C@@H]1CCN(Cc2ccccc2)C1 4203928 169208536 /nfs/dbraw/zinc/20/85/36/169208536.db2.gz SUAKIVNGQVUKJA-LBPRGKRZSA-N 1 3 190.290 1.467 50 0 in-vitro ADAAHO [NH3+]C[C@@H]1CCCN2CCCC[C@@H]12 2586579 169208573 /nfs/dbraw/zinc/20/85/73/169208573.db2.gz WSBDCEJEINRUML-UWVGGRQHSA-N 1 3 168.284 1.210 50 0 ADAAHO NC[C@@H]1CCC[N@H+](CC2CC2)C1 11888281 169208911 /nfs/dbraw/zinc/20/89/11/169208911.db2.gz KVIREKJXRDXREV-JTQLQIEISA-N 1 3 168.284 1.067 50 0 ADAAHO NC[C@@H]1CCC[N@@H+](CC2CC2)C1 11888281 169208912 /nfs/dbraw/zinc/20/89/12/169208912.db2.gz KVIREKJXRDXREV-JTQLQIEISA-N 1 3 168.284 1.067 50 0 ADAAHO [NH3+]C[C@@H]1CCCN(CC2CC2)C1 11888281 169208913 /nfs/dbraw/zinc/20/89/13/169208913.db2.gz KVIREKJXRDXREV-JTQLQIEISA-N 1 3 168.284 1.067 50 0 ADAAHO NC[C@H](C[NH+]1CCCC1)C1CC1 258387742 169211600 /nfs/dbraw/zinc/21/16/00/169211600.db2.gz UBSLMHSTYZGEIJ-SNVBAGLBSA-N 1 3 168.284 1.067 50 0 ADAAHO NC[C@H]1CCC[N@H+](CC2CC2)C1 11888285 169214550 /nfs/dbraw/zinc/21/45/50/169214550.db2.gz KVIREKJXRDXREV-SNVBAGLBSA-N 1 3 168.284 1.067 50 0 ADAAHO NC[C@H]1CCC[N@@H+](CC2CC2)C1 11888285 169214551 /nfs/dbraw/zinc/21/45/51/169214551.db2.gz KVIREKJXRDXREV-SNVBAGLBSA-N 1 3 168.284 1.067 50 0 ADAAHO [NH3+]C[C@H]1CCCN(CC2CC2)C1 11888285 169214553 /nfs/dbraw/zinc/21/45/53/169214553.db2.gz KVIREKJXRDXREV-SNVBAGLBSA-N 1 3 168.284 1.067 50 0 ADAAHO NC[C@H]1CCC[N@@H+](C2CCCCC2)C1 12953696 169215128 /nfs/dbraw/zinc/21/51/28/169215128.db2.gz FNSJEOPMBGXGSZ-LLVKDONJSA-N 1 3 196.338 1.990 50 0 ADAAHO NC[C@H]1CCC[N@H+](C2CCCCC2)C1 12953696 169215129 /nfs/dbraw/zinc/21/51/29/169215129.db2.gz FNSJEOPMBGXGSZ-LLVKDONJSA-N 1 3 196.338 1.990 50 0 ADAAHO NC[C@H]1CCC[N@@H+](C2CCCC2)C1 16941907 169215182 /nfs/dbraw/zinc/21/51/82/169215182.db2.gz ZLTWPPIYKFZCGN-SNVBAGLBSA-N 1 3 182.311 1.600 50 0 ADAAHO NC[C@H]1CCC[N@H+](C2CCCC2)C1 16941907 169215184 /nfs/dbraw/zinc/21/51/84/169215184.db2.gz ZLTWPPIYKFZCGN-SNVBAGLBSA-N 1 3 182.311 1.600 50 0 ADAAHO NC[C@H]1CCCC[C@H]1[NH+]1CCCC1 37156901 169215261 /nfs/dbraw/zinc/21/52/61/169215261.db2.gz DTGCIIMFGOEQDI-GHMZBOCLSA-N 1 3 182.311 1.600 50 0 ADAAHO NC[C@H]1CCCC[C@@H]1[NH+]1CCCC1 37156899 169215274 /nfs/dbraw/zinc/21/52/74/169215274.db2.gz DTGCIIMFGOEQDI-MNOVXSKESA-N 1 3 182.311 1.600 50 0 ADAAHO [NH3+]C[C@H]1CCCN2CCCC[C@H]12 91557 169215894 /nfs/dbraw/zinc/21/58/94/169215894.db2.gz WSBDCEJEINRUML-NXEZZACHSA-N 1 3 168.284 1.210 50 0 ADAAHO [NH3+]C[C@H]1CCCN2CCCC[C@@H]12 4342787 169216034 /nfs/dbraw/zinc/21/60/34/169216034.db2.gz WSBDCEJEINRUML-ZJUUUORDSA-N 1 3 168.284 1.210 50 0 ADAAHO NC[C@H]1CC[N@@H+](C2CCCC2)C1 11891220 169216310 /nfs/dbraw/zinc/21/63/10/169216310.db2.gz MGDCKTCOYNYEIP-SECBINFHSA-N 1 3 168.284 1.210 50 0 ADAAHO NC[C@H]1CC[N@H+](C2CCCC2)C1 11891220 169216312 /nfs/dbraw/zinc/21/63/12/169216312.db2.gz MGDCKTCOYNYEIP-SECBINFHSA-N 1 3 168.284 1.210 50 0 ADAAHO NC[C@H]1CC[N@@H+](C2CCCCC2)C1 11891227 169216351 /nfs/dbraw/zinc/21/63/51/169216351.db2.gz SIQRKOMGBAVKOH-SNVBAGLBSA-N 1 3 182.311 1.600 50 0 ADAAHO NC[C@H]1CC[N@H+](C2CCCCC2)C1 11891227 169216352 /nfs/dbraw/zinc/21/63/52/169216352.db2.gz SIQRKOMGBAVKOH-SNVBAGLBSA-N 1 3 182.311 1.600 50 0 ADAAHO [NH3+]Cc1cc2cnccc2[nH]1 72206953 169221941 /nfs/dbraw/zinc/22/19/41/169221941.db2.gz CQJFVMXOTLVYKI-UHFFFAOYSA-N 1 3 147.181 1.022 50 0 ADAAHO [NH3+][C@@H]1CCN(C2CCCCC2)C1 20160409 169253783 /nfs/dbraw/zinc/25/37/83/169253783.db2.gz DPEPZAJVZHRORQ-SECBINFHSA-N 1 3 168.284 1.352 50 0 in-vitro ADAAHO [NH3+][C@@H]1CCN(CC2CCCCC2)C1 37259773 169253886 /nfs/dbraw/zinc/25/38/86/169253886.db2.gz SBSSXCKDVHHANA-LLVKDONJSA-N 1 3 182.311 1.600 50 0 ADAAHO [NH3+][C@@H]1CCN(CC2CCCC2)C1 37258674 169253897 /nfs/dbraw/zinc/25/38/97/169253897.db2.gz RNXHKXQZFWIFAD-SNVBAGLBSA-N 1 3 168.284 1.210 50 0 in-vitro ADAAHO N[C@@H]1CC[C@@H]([NH+]2CCCCC2)C1 71496383 169255534 /nfs/dbraw/zinc/25/55/34/169255534.db2.gz RBIRQAUZIAUOIY-NXEZZACHSA-N 1 3 168.284 1.352 50 0 ADAAHO [NH3+][C@@H]1CC[C@@H](N2CCCCC2)C1 71496383 169255535 /nfs/dbraw/zinc/25/55/35/169255535.db2.gz RBIRQAUZIAUOIY-NXEZZACHSA-N 1 3 168.284 1.352 50 0 ADAAHO N[C@@H]1CC[C@H]([NH+]2CCCCC2)C1 71496384 169256099 /nfs/dbraw/zinc/25/60/99/169256099.db2.gz RBIRQAUZIAUOIY-ZJUUUORDSA-N 1 3 168.284 1.352 50 0 ADAAHO [NH3+][C@@H]1CC[C@H](N2CCCCC2)C1 71496384 169256101 /nfs/dbraw/zinc/25/61/01/169256101.db2.gz RBIRQAUZIAUOIY-ZJUUUORDSA-N 1 3 168.284 1.352 50 0 ADAAHO [NH3+][C@H]1CCN(CC2CCCC2)C1 37258671 169274263 /nfs/dbraw/zinc/27/42/63/169274263.db2.gz RNXHKXQZFWIFAD-JTQLQIEISA-N 1 3 168.284 1.210 50 0 in-vitro ADAAHO [NH3+][C@H]1CCN(CC2CCCCC2)C1 34500213 169275239 /nfs/dbraw/zinc/27/52/39/169275239.db2.gz SBSSXCKDVHHANA-NSHDSACASA-N 1 3 182.311 1.600 50 0 ADAAHO [NH3+][C@H]1CCN(C2CCCCC2)C1 20160412 169275281 /nfs/dbraw/zinc/27/52/81/169275281.db2.gz DPEPZAJVZHRORQ-VIFPVBQESA-N 1 3 168.284 1.352 50 0 in-vitro ADAAHO N[C@H]1CC[C@H]([NH+]2CCCCC2)C1 71496381 169275904 /nfs/dbraw/zinc/27/59/04/169275904.db2.gz RBIRQAUZIAUOIY-UWVGGRQHSA-N 1 3 168.284 1.352 50 0 ADAAHO [NH3+][C@H]1CC[C@H](N2CCCCC2)C1 71496381 169275905 /nfs/dbraw/zinc/27/59/05/169275905.db2.gz RBIRQAUZIAUOIY-UWVGGRQHSA-N 1 3 168.284 1.352 50 0 ADAAHO N[C@H]1CC[C@@H]([NH+]2CCCCC2)C1 71496379 169276365 /nfs/dbraw/zinc/27/63/65/169276365.db2.gz RBIRQAUZIAUOIY-VHSXEESVSA-N 1 3 168.284 1.352 50 0 ADAAHO [NH3+][C@H]1CC[C@@H](N2CCCCC2)C1 71496379 169276367 /nfs/dbraw/zinc/27/63/67/169276367.db2.gz RBIRQAUZIAUOIY-VHSXEESVSA-N 1 3 168.284 1.352 50 0 ADAAHO NC1CC[NH+](C[C@@H]2CC=CCC2)CC1 2527154 171006836 /nfs/dbraw/zinc/00/68/36/171006836.db2.gz IFDXHDOCXPKDDX-LLVKDONJSA-N 1 3 194.322 1.766 50 0 in-vitro ADAAHO [NH3+]C1CCN(C[C@@H]2CC=CCC2)CC1 2527154 171006837 /nfs/dbraw/zinc/00/68/37/171006837.db2.gz IFDXHDOCXPKDDX-LLVKDONJSA-N 1 3 194.322 1.766 50 0 in-vitro ADAAHO C1CNC[C@@H](C[NH+]2CCCC2)C1 4312796 171011841 /nfs/dbraw/zinc/01/18/41/171011841.db2.gz DJMGCHHOJIKYCP-JTQLQIEISA-N 1 3 168.284 1.082 50 0 in-vitro ADAAHO C1C[NH2+]C[C@@H](CN2CCCC2)C1 4312796 171011842 /nfs/dbraw/zinc/01/18/42/171011842.db2.gz DJMGCHHOJIKYCP-JTQLQIEISA-N 1 3 168.284 1.082 50 0 in-vitro ADAAHO NC1CC[NH+](C2CCCC2)CC1 4312890 171012189 /nfs/dbraw/zinc/01/21/89/171012189.db2.gz HJJXAKRPWXVQGP-UHFFFAOYSA-N 1 3 168.284 1.352 50 0 in-vitro ADAAHO [NH3+]C1CCN(C2CCCC2)CC1 4312890 171012191 /nfs/dbraw/zinc/01/21/91/171012191.db2.gz HJJXAKRPWXVQGP-UHFFFAOYSA-N 1 3 168.284 1.352 50 0 in-vitro ADAAHO NC1CC[NH+](C2CCCCC2)CC1 4312891 171012396 /nfs/dbraw/zinc/01/23/96/171012396.db2.gz GZWFMQMAEUUNCC-UHFFFAOYSA-N 1 3 182.311 1.742 50 0 in-vitro ADAAHO [NH3+]C1CCN(C2CCCCC2)CC1 4312891 171012397 /nfs/dbraw/zinc/01/23/97/171012397.db2.gz GZWFMQMAEUUNCC-UHFFFAOYSA-N 1 3 182.311 1.742 50 0 in-vitro ADAAHO CN(C)CCOc1cccc(C[NH3+])c1 11956737 171024807 /nfs/dbraw/zinc/02/48/07/171024807.db2.gz CJJHPYWTHROFEE-UHFFFAOYSA-N 1 3 194.278 1.086 50 0 in-vitro ADAAHO [NH3+]CC1CCN(Cc2ccco2)CC1 12370837 171025866 /nfs/dbraw/zinc/02/58/66/171025866.db2.gz GKCIOGOJFDDOJI-UHFFFAOYSA-N 1 3 194.278 1.450 50 0 ADAAHO Cc1ccccc1CNCCC[NH3+] 32920026 171050371 /nfs/dbraw/zinc/05/03/71/171050371.db2.gz BOIHMOWQNFKVCP-UHFFFAOYSA-N 1 3 178.279 1.433 50 0 ADAAHO CC(C)(C)[C@@H]([NH3+])CN1CCCC1 32445494 171050844 /nfs/dbraw/zinc/05/08/44/171050844.db2.gz IWODVMXFHKPVBD-VIFPVBQESA-N 1 3 170.300 1.456 50 0 ADAAHO NC1CC[NH+](CC2CCCC2)CC1 36533220 171061620 /nfs/dbraw/zinc/06/16/20/171061620.db2.gz PWPPWWYNPCKJIJ-UHFFFAOYSA-N 1 3 182.311 1.600 50 0 ADAAHO [NH3+]C1CCN(CC2CCCC2)CC1 36533220 171061622 /nfs/dbraw/zinc/06/16/22/171061622.db2.gz PWPPWWYNPCKJIJ-UHFFFAOYSA-N 1 3 182.311 1.600 50 0 ADAAHO [NH3+]C1CCN(CC2CCC2)CC1 37180737 171063109 /nfs/dbraw/zinc/06/31/09/171063109.db2.gz JCQNKVOCNFBRFU-UHFFFAOYSA-N 1 3 168.284 1.210 50 0 ADAAHO NC1CC[NH+](CC2CCC2)CC1 37180737 171063111 /nfs/dbraw/zinc/06/31/11/171063111.db2.gz JCQNKVOCNFBRFU-UHFFFAOYSA-N 1 3 168.284 1.210 50 0 ADAAHO NC1CC[NH+](C[C@H]2CC=CCC2)CC1 45630706 171093063 /nfs/dbraw/zinc/09/30/63/171093063.db2.gz IFDXHDOCXPKDDX-NSHDSACASA-N 1 3 194.322 1.766 50 0 in-vitro ADAAHO [NH3+]C1CCN(C[C@H]2CC=CCC2)CC1 45630706 171093064 /nfs/dbraw/zinc/09/30/64/171093064.db2.gz IFDXHDOCXPKDDX-NSHDSACASA-N 1 3 194.322 1.766 50 0 in-vitro ADAAHO C1CNCC[C@H]([NH+]2CCCC2)C1 68576659 171104816 /nfs/dbraw/zinc/10/48/16/171104816.db2.gz NBJVJNQGFQFOTB-SNVBAGLBSA-N 1 3 168.284 1.224 50 0 in-vitro ADAAHO C1CNCC[C@@H]([NH+]2CCCC2)C1 68576661 171105188 /nfs/dbraw/zinc/10/51/88/171105188.db2.gz NBJVJNQGFQFOTB-JTQLQIEISA-N 1 3 168.284 1.224 50 0 in-vitro ADAAHO [NH3+]C[C@@]1(CC(F)(F)F)CCCN1 261507784 171188126 /nfs/dbraw/zinc/18/81/26/171188126.db2.gz MFXQUQICZMHWRJ-LURJTMIESA-N 1 3 182.189 1.020 50 0 ADAAHO [NH3+]C1(Cc2ccccc2)CCNCC1 90587485 171197104 /nfs/dbraw/zinc/19/71/04/171197104.db2.gz ASIJJQPHUXEBMG-UHFFFAOYSA-N 1 3 190.290 1.310 50 0 ADAAHO NC1(Cc2ccccc2)CC[NH2+]CC1 90587485 171197106 /nfs/dbraw/zinc/19/71/06/171197106.db2.gz ASIJJQPHUXEBMG-UHFFFAOYSA-N 1 3 190.290 1.310 50 0 ADAAHO [NH3+]C1(c2ccccc2F)CCNCC1 96029496 171198777 /nfs/dbraw/zinc/19/87/77/171198777.db2.gz PJJSLDOMEGNUMY-UHFFFAOYSA-N 1 3 194.253 1.363 50 0 ADAAHO [NH3+]C1(c2cccc(F)c2)CCNCC1 98213858 171200042 /nfs/dbraw/zinc/20/00/42/171200042.db2.gz WVTOQQREVLDOJW-UHFFFAOYSA-N 1 3 194.253 1.363 50 0 ADAAHO [NH3+]C1(CC2CCC2)CCNCC1 98213762 171200163 /nfs/dbraw/zinc/20/01/63/171200163.db2.gz IIKLSMDRNWXSHG-UHFFFAOYSA-N 1 3 168.284 1.258 50 0 ADAAHO [NH3+]C1(c2ccc(F)cc2)CCNCC1 98213857 171200357 /nfs/dbraw/zinc/20/03/57/171200357.db2.gz YQCBTHQRHFFIGR-UHFFFAOYSA-N 1 3 194.253 1.363 50 0 ADAAHO [NH3+]C[C@]1(CC(F)(F)F)CCCN1 261507785 171220520 /nfs/dbraw/zinc/22/05/20/171220520.db2.gz MFXQUQICZMHWRJ-ZCFIWIBFSA-N 1 3 182.189 1.020 50 0 ADAAHO C1CCN([C@@H]2CC[C@H]3C[NH2+]C[C@@H]32)CC1 307711923 346197858 /nfs/dbraw/zinc/19/78/58/346197858.db2.gz VNSBXTWZTXJDBC-SDDRHHMPSA-N 1 3 194.322 1.470 50 0 ADAAHO CC1(C)CC(N)CC(C)(C)[NH2+]1 388102 342935527 /nfs/dbraw/zinc/93/55/27/342935527.db2.gz FTVFPPFZRRKJIH-UHFFFAOYSA-N 1 3 156.273 1.254 50 0 in-vitro ADAAHO CC1(C)CC([NH3+])CC(C)(C)N1 388102 342935528 /nfs/dbraw/zinc/93/55/28/342935528.db2.gz FTVFPPFZRRKJIH-UHFFFAOYSA-N 1 3 156.273 1.254 50 0 in-vitro ADAAHO C[NH+]1C(C)(C)CC(N)CC1(C)C 66134 342925393 /nfs/dbraw/zinc/92/53/93/342925393.db2.gz CGXOAAMIQPDTPE-UHFFFAOYSA-N 1 3 170.300 1.597 50 0 ADAAHO CN1C(C)(C)CC([NH3+])CC1(C)C 66134 342925394 /nfs/dbraw/zinc/92/53/94/342925394.db2.gz CGXOAAMIQPDTPE-UHFFFAOYSA-N 1 3 170.300 1.597 50 0 ADAAHO NC1CC[NH+](CC2CCCCC2)CC1 58139 342925567 /nfs/dbraw/zinc/92/55/67/342925567.db2.gz WYDUUQNGNSXLRC-UHFFFAOYSA-N 1 3 196.338 1.990 50 0 in-vitro ADAAHO [NH3+]C1CCN(CC2CCCCC2)CC1 58139 342925569 /nfs/dbraw/zinc/92/55/69/342925569.db2.gz WYDUUQNGNSXLRC-UHFFFAOYSA-N 1 3 196.338 1.990 50 0 in-vitro ADAAHO CC1CCN(C2CC[NH2+]CC2)CC1 299474 342933267 /nfs/dbraw/zinc/93/32/67/342933267.db2.gz MPXFUSKDKWZTPI-UHFFFAOYSA-N 1 3 182.311 1.470 50 0 in-vitro ADAAHO C[N@@H+]1CCC[C@H]1[C@H]1CCCNC1 1587604 342949504 /nfs/dbraw/zinc/94/95/04/342949504.db2.gz BPOJUAZWENUSBT-UWVGGRQHSA-N 1 3 168.284 1.080 50 0 ADAAHO C[N@H+]1CCC[C@H]1[C@H]1CCCNC1 1587604 342949507 /nfs/dbraw/zinc/94/95/07/342949507.db2.gz BPOJUAZWENUSBT-UWVGGRQHSA-N 1 3 168.284 1.080 50 0 ADAAHO CN1CCC[C@H]1[C@H]1CCC[NH2+]C1 1587604 342949510 /nfs/dbraw/zinc/94/95/10/342949510.db2.gz BPOJUAZWENUSBT-UWVGGRQHSA-N 1 3 168.284 1.080 50 0 ADAAHO C[NH+](C)CCOc1ccccc1CN 1670261 342955932 /nfs/dbraw/zinc/95/59/32/342955932.db2.gz NOZRJUDRDVKQDW-UHFFFAOYSA-N 1 3 194.278 1.086 50 0 in-vitro ADAAHO CN(C)CCOc1ccccc1C[NH3+] 1670261 342955933 /nfs/dbraw/zinc/95/59/33/342955933.db2.gz NOZRJUDRDVKQDW-UHFFFAOYSA-N 1 3 194.278 1.086 50 0 in-vitro ADAAHO CCC[NH+](CCC)CCCN 1676333 342957124 /nfs/dbraw/zinc/95/71/24/342957124.db2.gz GZUCMODGDIGMBI-UHFFFAOYSA-N 1 3 158.289 1.457 50 0 in-vitro ADAAHO C[NH2+]CCCN1CCCCC1 1848438 342964978 /nfs/dbraw/zinc/96/49/78/342964978.db2.gz XQESRORWDXYILU-UHFFFAOYSA-N 1 3 156.273 1.082 50 0 in-vitro ADAAHO CNCCC[NH+]1CCCCC1 1848438 342964979 /nfs/dbraw/zinc/96/49/79/342964979.db2.gz XQESRORWDXYILU-UHFFFAOYSA-N 1 3 156.273 1.082 50 0 in-vitro ADAAHO CNCCC[NH2+]C1CCCCC1 2013983 342966450 /nfs/dbraw/zinc/96/64/50/342966450.db2.gz ZVWQHCRUSNYNIN-UHFFFAOYSA-N 1 3 170.300 1.518 50 0 ADAAHO CC(C)NCCC[NH2+]C(C)C 2242997 342971419 /nfs/dbraw/zinc/97/14/19/342971419.db2.gz OAVPQXXPJZPXTA-UHFFFAOYSA-N 1 3 158.289 1.373 50 0 ADAAHO C[C@H]1CCCC[N@@H+]1CCCN 2567876 342977705 /nfs/dbraw/zinc/97/77/05/342977705.db2.gz YYAYTNPNFKPFNG-VIFPVBQESA-N 1 3 156.273 1.210 50 0 ADAAHO C[C@H]1CCCC[N@H+]1CCCN 2567876 342977709 /nfs/dbraw/zinc/97/77/09/342977709.db2.gz YYAYTNPNFKPFNG-VIFPVBQESA-N 1 3 156.273 1.210 50 0 ADAAHO C[C@H]1CCCCN1CCC[NH3+] 2567876 342977710 /nfs/dbraw/zinc/97/77/10/342977710.db2.gz YYAYTNPNFKPFNG-VIFPVBQESA-N 1 3 156.273 1.210 50 0 ADAAHO CC1CC[NH+](CCCN)CC1 2582060 342978807 /nfs/dbraw/zinc/97/88/07/342978807.db2.gz KJZUUHBRCBCMNK-UHFFFAOYSA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO CC1CCN(CCC[NH3+])CC1 2582060 342978808 /nfs/dbraw/zinc/97/88/08/342978808.db2.gz KJZUUHBRCBCMNK-UHFFFAOYSA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO CN(C)CCC[NH2+]Cc1ccccc1 2647841 342979535 /nfs/dbraw/zinc/97/95/35/342979535.db2.gz YRZNCMFHFHBVMC-UHFFFAOYSA-N 1 3 192.306 1.728 50 0 ADAAHO CC[C@H]1CCCC[N@@H+]1CCCN 2944782 342979978 /nfs/dbraw/zinc/97/99/78/342979978.db2.gz BVQNBPJFOANOTF-JTQLQIEISA-N 1 3 170.300 1.600 50 0 in-vitro ADAAHO CC[C@H]1CCCC[N@H+]1CCCN 2944782 342979980 /nfs/dbraw/zinc/97/99/80/342979980.db2.gz BVQNBPJFOANOTF-JTQLQIEISA-N 1 3 170.300 1.600 50 0 in-vitro ADAAHO CC[C@@H]1CCCC[N@@H+]1CCCN 2944783 342980096 /nfs/dbraw/zinc/98/00/96/342980096.db2.gz BVQNBPJFOANOTF-SNVBAGLBSA-N 1 3 170.300 1.600 50 0 in-vitro ADAAHO CC[C@@H]1CCCC[N@H+]1CCCN 2944783 342980097 /nfs/dbraw/zinc/98/00/97/342980097.db2.gz BVQNBPJFOANOTF-SNVBAGLBSA-N 1 3 170.300 1.600 50 0 in-vitro ADAAHO C[N@H+](CCCN)C1CCCCC1 4226736 342988878 /nfs/dbraw/zinc/98/88/78/342988878.db2.gz GOODZUIQBJNDNO-UHFFFAOYSA-N 1 3 170.300 1.600 50 0 ADAAHO C[N@@H+](CCCN)C1CCCCC1 4226736 342988880 /nfs/dbraw/zinc/98/88/80/342988880.db2.gz GOODZUIQBJNDNO-UHFFFAOYSA-N 1 3 170.300 1.600 50 0 ADAAHO CCCC[N@H+](C)CCCN 4226733 342989006 /nfs/dbraw/zinc/98/90/06/342989006.db2.gz FOIBZJBVQYLKTC-UHFFFAOYSA-N 1 3 144.262 1.067 50 0 in-vitro ADAAHO CCCC[N@@H+](C)CCCN 4226733 342989009 /nfs/dbraw/zinc/98/90/09/342989009.db2.gz FOIBZJBVQYLKTC-UHFFFAOYSA-N 1 3 144.262 1.067 50 0 in-vitro ADAAHO CCCCN(C)CCC[NH3+] 4226733 342989011 /nfs/dbraw/zinc/98/90/11/342989011.db2.gz FOIBZJBVQYLKTC-UHFFFAOYSA-N 1 3 144.262 1.067 50 0 in-vitro ADAAHO C[C@H]1CCC[C@@H](C)[N@@H+]1CCCN 4299022 342990493 /nfs/dbraw/zinc/99/04/93/342990493.db2.gz GHJFLCNNVJBMEX-AOOOYVTPSA-N 1 3 170.300 1.598 50 0 in-vitro ADAAHO C[C@H]1CCC[C@@H](C)[N@H+]1CCCN 4299022 342990495 /nfs/dbraw/zinc/99/04/95/342990495.db2.gz GHJFLCNNVJBMEX-AOOOYVTPSA-N 1 3 170.300 1.598 50 0 in-vitro ADAAHO C[N@@H+]1CCC[C@@H]1[C@@H]1CCCNC1 4353089 342990879 /nfs/dbraw/zinc/99/08/79/342990879.db2.gz BPOJUAZWENUSBT-NXEZZACHSA-N 1 3 168.284 1.080 50 0 ADAAHO C[N@H+]1CCC[C@@H]1[C@@H]1CCCNC1 4353089 342990881 /nfs/dbraw/zinc/99/08/81/342990881.db2.gz BPOJUAZWENUSBT-NXEZZACHSA-N 1 3 168.284 1.080 50 0 ADAAHO CN1CCC[C@@H]1[C@@H]1CCC[NH2+]C1 4353089 342990882 /nfs/dbraw/zinc/99/08/82/342990882.db2.gz BPOJUAZWENUSBT-NXEZZACHSA-N 1 3 168.284 1.080 50 0 ADAAHO CN1CC[C@@H]([NH3+])[C@H]2CCCC[C@@H]21 4342938 342990968 /nfs/dbraw/zinc/99/09/68/342990968.db2.gz BLYUFWSKCMEZSN-BBBLOLIVSA-N 1 3 168.284 1.208 50 0 ADAAHO C[N@@H+]1CCC[C@H]1[C@@H]1CCCNC1 4353090 342990973 /nfs/dbraw/zinc/99/09/73/342990973.db2.gz BPOJUAZWENUSBT-ZJUUUORDSA-N 1 3 168.284 1.080 50 0 ADAAHO C[N@H+]1CCC[C@H]1[C@@H]1CCCNC1 4353090 342990974 /nfs/dbraw/zinc/99/09/74/342990974.db2.gz BPOJUAZWENUSBT-ZJUUUORDSA-N 1 3 168.284 1.080 50 0 ADAAHO CN1CCC[C@H]1[C@@H]1CCC[NH2+]C1 4353090 342990975 /nfs/dbraw/zinc/99/09/75/342990975.db2.gz BPOJUAZWENUSBT-ZJUUUORDSA-N 1 3 168.284 1.080 50 0 ADAAHO C[C@H](N)CC[NH+]1CCCCCC1 4384331 342991364 /nfs/dbraw/zinc/99/13/64/342991364.db2.gz YHGWYQDNQLHADE-JTQLQIEISA-N 1 3 170.300 1.600 50 0 ADAAHO CC(C)[N@@H+]1CCC[C@H](CN)C1 4503361 342992418 /nfs/dbraw/zinc/99/24/18/342992418.db2.gz FGNRRDAUWGLVRV-SECBINFHSA-N 1 3 156.273 1.066 50 0 in-vitro ADAAHO CC(C)[N@@H+]1CCC[C@@H](CN)C1 4503362 342992433 /nfs/dbraw/zinc/99/24/33/342992433.db2.gz FGNRRDAUWGLVRV-VIFPVBQESA-N 1 3 156.273 1.066 50 0 in-vitro ADAAHO CC(C)[N@H+]1CCC[C@@H](CN)C1 4503362 342992434 /nfs/dbraw/zinc/99/24/34/342992434.db2.gz FGNRRDAUWGLVRV-VIFPVBQESA-N 1 3 156.273 1.066 50 0 in-vitro ADAAHO CC(C)N1CCC[C@@H](C[NH3+])C1 4503362 342992436 /nfs/dbraw/zinc/99/24/36/342992436.db2.gz FGNRRDAUWGLVRV-VIFPVBQESA-N 1 3 156.273 1.066 50 0 in-vitro ADAAHO CN(C)Cc1ccc(C[NH+](C)C)cc1 4798137 342995606 /nfs/dbraw/zinc/99/56/06/342995606.db2.gz RHEIHVJNIMFDKB-UHFFFAOYSA-N 1 3 192.306 1.810 50 0 ADAAHO C[C@H]1C[C@@H](N(C)C)[C@H](C)C[N@@H+]1C 4837129 342996575 /nfs/dbraw/zinc/99/65/75/342996575.db2.gz YTSOCSSFMLFCRS-KXUCPTDWSA-N 1 3 170.300 1.277 50 0 ADAAHO C[C@H]1C[C@@H](N(C)C)[C@H](C)C[N@H+]1C 4837129 342996578 /nfs/dbraw/zinc/99/65/78/342996578.db2.gz YTSOCSSFMLFCRS-KXUCPTDWSA-N 1 3 170.300 1.277 50 0 ADAAHO C[C@H]1C[C@@H](C)C[N@H+](CCCN)C1 4967402 342997418 /nfs/dbraw/zinc/99/74/18/342997418.db2.gz DZXDFGJXATZQKS-AOOOYVTPSA-N 1 3 170.300 1.313 50 0 in-vitro ADAAHO C[C@H]1C[C@@H](C)C[N@@H+](CCCN)C1 4967402 342997420 /nfs/dbraw/zinc/99/74/20/342997420.db2.gz DZXDFGJXATZQKS-AOOOYVTPSA-N 1 3 170.300 1.313 50 0 in-vitro ADAAHO C[C@H]1C[C@H](C)C[NH+](CCCN)C1 4967403 342997539 /nfs/dbraw/zinc/99/75/39/342997539.db2.gz DZXDFGJXATZQKS-UWVGGRQHSA-N 1 3 170.300 1.313 50 0 in-vitro ADAAHO C[NH2+]CCCNCCc1ccccc1 10435506 343022145 /nfs/dbraw/zinc/02/21/45/343022145.db2.gz SCYYYCVWSZWHLX-UHFFFAOYSA-N 1 3 192.306 1.428 50 0 ADAAHO C[C@H](CN)C[NH+]1CCCCC1 11804618 343024940 /nfs/dbraw/zinc/02/49/40/343024940.db2.gz SFNKFWIIQFWXTC-SECBINFHSA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO C[C@H](C[NH3+])CN1CCCCC1 11804618 343024942 /nfs/dbraw/zinc/02/49/42/343024942.db2.gz SFNKFWIIQFWXTC-SECBINFHSA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO C[C@H](CN)C[NH+]1CCCCCC1 11822410 343025005 /nfs/dbraw/zinc/02/50/05/343025005.db2.gz VEGBREJXVGTQRO-SNVBAGLBSA-N 1 3 170.300 1.457 50 0 ADAAHO CCC[N@@H+]1CCC[C@@H](CN)C1 11888266 343025954 /nfs/dbraw/zinc/02/59/54/343025954.db2.gz RTTJSPVCYPCHFP-VIFPVBQESA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO CCC[N@H+]1CCC[C@@H](CN)C1 11888266 343025956 /nfs/dbraw/zinc/02/59/56/343025956.db2.gz RTTJSPVCYPCHFP-VIFPVBQESA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO CCCN1CCC[C@@H](C[NH3+])C1 11888266 343025958 /nfs/dbraw/zinc/02/59/58/343025958.db2.gz RTTJSPVCYPCHFP-VIFPVBQESA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO CCC[N@@H+]1CCC[C@H](CN)C1 11888270 343026115 /nfs/dbraw/zinc/02/61/15/343026115.db2.gz RTTJSPVCYPCHFP-SECBINFHSA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO CCC[N@H+]1CCC[C@H](CN)C1 11888270 343026117 /nfs/dbraw/zinc/02/61/17/343026117.db2.gz RTTJSPVCYPCHFP-SECBINFHSA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO CCCN1CCC[C@H](C[NH3+])C1 11888270 343026119 /nfs/dbraw/zinc/02/61/19/343026119.db2.gz RTTJSPVCYPCHFP-SECBINFHSA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO CCCC[N@@H+]1CC[C@@H](CN)C1 11891199 343026608 /nfs/dbraw/zinc/02/66/08/343026608.db2.gz ZWQDCCSMHQUNBC-VIFPVBQESA-N 1 3 156.273 1.067 50 0 ADAAHO CCCC[N@H+]1CC[C@@H](CN)C1 11891199 343026610 /nfs/dbraw/zinc/02/66/10/343026610.db2.gz ZWQDCCSMHQUNBC-VIFPVBQESA-N 1 3 156.273 1.067 50 0 ADAAHO CCCC[N@@H+]1CC[C@H](CN)C1 11891204 343026864 /nfs/dbraw/zinc/02/68/64/343026864.db2.gz ZWQDCCSMHQUNBC-SECBINFHSA-N 1 3 156.273 1.067 50 0 ADAAHO CCCC[N@H+]1CC[C@H](CN)C1 11891204 343026865 /nfs/dbraw/zinc/02/68/65/343026865.db2.gz ZWQDCCSMHQUNBC-SECBINFHSA-N 1 3 156.273 1.067 50 0 ADAAHO CC(C)[N@@H+]1CCCC[C@@H]1CCN 12382564 343029693 /nfs/dbraw/zinc/02/96/93/343029693.db2.gz XFKFFPYPUQJYSW-SNVBAGLBSA-N 1 3 170.300 1.598 50 0 in-vitro ADAAHO CC(C)[N@H+]1CCCC[C@@H]1CCN 12382564 343029696 /nfs/dbraw/zinc/02/96/96/343029696.db2.gz XFKFFPYPUQJYSW-SNVBAGLBSA-N 1 3 170.300 1.598 50 0 in-vitro ADAAHO C[NH2+]C1CC(C)(C)NC(C)(C)C1 12384379 343029792 /nfs/dbraw/zinc/02/97/92/343029792.db2.gz GMIARZNQLSJFCP-UHFFFAOYSA-N 1 3 170.300 1.515 50 0 in-vitro ADAAHO CNC1CC(C)(C)[NH2+]C(C)(C)C1 12384379 343029794 /nfs/dbraw/zinc/02/97/94/343029794.db2.gz GMIARZNQLSJFCP-UHFFFAOYSA-N 1 3 170.300 1.515 50 0 in-vitro ADAAHO CN1CCC[C@H]1C[C@@H]1CCCC[NH2+]1 12954954 343032302 /nfs/dbraw/zinc/03/23/02/343032302.db2.gz BILVABRULMFJNP-QWRGUYRKSA-N 1 3 182.311 1.613 50 0 ADAAHO CN1CCC[C@H]1C[C@H]1CCCC[NH2+]1 12954959 343032446 /nfs/dbraw/zinc/03/24/46/343032446.db2.gz BILVABRULMFJNP-MNOVXSKESA-N 1 3 182.311 1.613 50 0 ADAAHO CN(C)Cc1cccc(C[NH3+])c1 12810516 343032503 /nfs/dbraw/zinc/03/25/03/343032503.db2.gz VOVDYPSBXVIIAH-UHFFFAOYSA-N 1 3 164.252 1.207 50 0 in-vitro ADAAHO CCCN(C)C1C[C@@H]2CC[C@H](C1)[NH2+]2 14629107 343039807 /nfs/dbraw/zinc/03/98/07/343039807.db2.gz ZREJVWJLHJZSFO-ZACCUICWSA-N 1 3 182.311 1.611 50 0 in-vitro ADAAHO CC(C)[N@@H+]1CCCC[C@H]1CCN 15635557 343042304 /nfs/dbraw/zinc/04/23/04/343042304.db2.gz XFKFFPYPUQJYSW-JTQLQIEISA-N 1 3 170.300 1.598 50 0 in-vitro ADAAHO CN(C)Cc1ccc(C[NH3+])s1 16942847 343045033 /nfs/dbraw/zinc/04/50/33/343045033.db2.gz SAJLJLAEWLRFAD-UHFFFAOYSA-N 1 3 170.281 1.268 50 0 ADAAHO C[NH2+]CC[C@@H](C)N1CCCC1 19088051 343049143 /nfs/dbraw/zinc/04/91/43/343049143.db2.gz OXVWEKVYYQQSFI-SECBINFHSA-N 1 3 156.273 1.080 50 0 ADAAHO CNCCC[NH+]1CCCCCC1 19089119 343049990 /nfs/dbraw/zinc/04/99/90/343049990.db2.gz URPNAVAVDRFKOZ-UHFFFAOYSA-N 1 3 170.300 1.472 50 0 in-vitro ADAAHO C[NH2+]CCCN1CCCCCC1 19089119 343049991 /nfs/dbraw/zinc/04/99/91/343049991.db2.gz URPNAVAVDRFKOZ-UHFFFAOYSA-N 1 3 170.300 1.472 50 0 in-vitro ADAAHO CN(C)C1CC(C)(C)[NH2+]C(C)(C)C1 19202645 343052136 /nfs/dbraw/zinc/05/21/36/343052136.db2.gz LRAJIZNKBMCWJE-UHFFFAOYSA-N 1 3 184.327 1.857 50 0 ADAAHO CCCCN1CCC([NH3+])CC1 19260122 343052634 /nfs/dbraw/zinc/05/26/34/343052634.db2.gz HRMBSWWTQBEJHL-UHFFFAOYSA-N 1 3 156.273 1.210 50 0 in-vitro ADAAHO CCC[NH+](CCC)CCCNC 19736984 343059434 /nfs/dbraw/zinc/05/94/34/343059434.db2.gz OBZRETQPECDYGF-UHFFFAOYSA-N 1 3 172.316 1.718 50 0 ADAAHO CCC(CC)[NH+]1CCC(N)CC1 19474212 343055816 /nfs/dbraw/zinc/05/58/16/343055816.db2.gz HUJXRKYMGBLFMK-UHFFFAOYSA-N 1 3 170.300 1.598 50 0 ADAAHO CCC(CC)N1CCC([NH3+])CC1 19474212 343055819 /nfs/dbraw/zinc/05/58/19/343055819.db2.gz HUJXRKYMGBLFMK-UHFFFAOYSA-N 1 3 170.300 1.598 50 0 ADAAHO C[C@H](CC[NH3+])N1CCCCC1 19673684 343058186 /nfs/dbraw/zinc/05/81/86/343058186.db2.gz JALHJUKRXXWMPV-SECBINFHSA-N 1 3 156.273 1.210 50 0 in-vitro ADAAHO C[C@H](CCN)[NH+]1CCCCC1 19673684 343058184 /nfs/dbraw/zinc/05/81/84/343058184.db2.gz JALHJUKRXXWMPV-SECBINFHSA-N 1 3 156.273 1.210 50 0 in-vitro ADAAHO CNCCC[N@H+](C)C1CCCCC1 19736982 343059389 /nfs/dbraw/zinc/05/93/89/343059389.db2.gz XDAQFTXIPUUOSE-UHFFFAOYSA-N 1 3 184.327 1.860 50 0 ADAAHO CNCCC[N@@H+](C)C1CCCCC1 19736982 343059390 /nfs/dbraw/zinc/05/93/90/343059390.db2.gz XDAQFTXIPUUOSE-UHFFFAOYSA-N 1 3 184.327 1.860 50 0 ADAAHO C[NH2+]CCCN1CCC(C)CC1 19736959 343059605 /nfs/dbraw/zinc/05/96/05/343059605.db2.gz WTEVUSYBKLMCQL-UHFFFAOYSA-N 1 3 170.300 1.328 50 0 ADAAHO CNCCC[NH+]1CCC(C)CC1 19736959 343059606 /nfs/dbraw/zinc/05/96/06/343059606.db2.gz WTEVUSYBKLMCQL-UHFFFAOYSA-N 1 3 170.300 1.328 50 0 ADAAHO C[C@H](CC[NH3+])N(C)Cc1ccccc1 19779200 343060408 /nfs/dbraw/zinc/06/04/08/343060408.db2.gz HGDNYWBJWULGKT-LLVKDONJSA-N 1 3 192.306 1.856 50 0 in-vitro ADAAHO C[C@H](CCN)[NH+]1CCCCCC1 19779177 343060452 /nfs/dbraw/zinc/06/04/52/343060452.db2.gz CILBNNCZOYVSLS-SNVBAGLBSA-N 1 3 170.300 1.600 50 0 ADAAHO C[NH+](C)CCCNc1ccncc1 20010128 343065730 /nfs/dbraw/zinc/06/57/30/343065730.db2.gz CKKOCTLMWIAVJE-UHFFFAOYSA-N 1 3 179.267 1.445 50 0 in-vitro ADAAHO CN(C)Cc1ccc(CC[NH3+])cc1 20216318 343069542 /nfs/dbraw/zinc/06/95/42/343069542.db2.gz SHWRIURLTSBILS-UHFFFAOYSA-N 1 3 178.279 1.249 50 0 in-vitro ADAAHO CN(C)Cc1cccc(CC[NH3+])c1 20216497 343069544 /nfs/dbraw/zinc/06/95/44/343069544.db2.gz NFIGEQLQHBAPDX-UHFFFAOYSA-N 1 3 178.279 1.249 50 0 in-vitro ADAAHO CC1CC[NH+](C[C@@H]2CCCNC2)CC1 20270212 343070805 /nfs/dbraw/zinc/07/08/05/343070805.db2.gz XOZOEASNBZIJBW-GFCCVEGCSA-N 1 3 196.338 1.718 50 0 in-vitro ADAAHO C[C@H]1CCC[N@H+](C[C@@H]2CCCNC2)C1 20270227 343070866 /nfs/dbraw/zinc/07/08/66/343070866.db2.gz CYIPMFGUWLWJBY-NWDGAFQWSA-N 1 3 196.338 1.718 50 0 ADAAHO C[C@H]1CCC[N@@H+](C[C@@H]2CCCNC2)C1 20270227 343070868 /nfs/dbraw/zinc/07/08/68/343070868.db2.gz CYIPMFGUWLWJBY-NWDGAFQWSA-N 1 3 196.338 1.718 50 0 ADAAHO C[C@H]1CCCC[N@@H+]1C[C@@H]1CCCNC1 20270225 343070972 /nfs/dbraw/zinc/07/09/72/343070972.db2.gz OKEPAFIFRLMKQH-NWDGAFQWSA-N 1 3 196.338 1.860 50 0 in-vitro ADAAHO C[C@H]1CCCC[N@H+]1C[C@@H]1CCCNC1 20270225 343070974 /nfs/dbraw/zinc/07/09/74/343070974.db2.gz OKEPAFIFRLMKQH-NWDGAFQWSA-N 1 3 196.338 1.860 50 0 in-vitro ADAAHO CC1CC[NH+](C[C@H]2CCCNC2)CC1 20270213 343070990 /nfs/dbraw/zinc/07/09/90/343070990.db2.gz XOZOEASNBZIJBW-LBPRGKRZSA-N 1 3 196.338 1.718 50 0 in-vitro ADAAHO CC1CCN(C[C@H]2CCC[NH2+]C2)CC1 20270213 343070992 /nfs/dbraw/zinc/07/09/92/343070992.db2.gz XOZOEASNBZIJBW-LBPRGKRZSA-N 1 3 196.338 1.718 50 0 in-vitro ADAAHO CCCC[N@H+](C)C[C@H]1CCCNC1 21948720 343075504 /nfs/dbraw/zinc/07/55/04/343075504.db2.gz ZZADEUCMSDMCEV-NSHDSACASA-N 1 3 184.327 1.718 50 0 ADAAHO CCCC[N@@H+](C)C[C@H]1CCCNC1 21948720 343075506 /nfs/dbraw/zinc/07/55/06/343075506.db2.gz ZZADEUCMSDMCEV-NSHDSACASA-N 1 3 184.327 1.718 50 0 ADAAHO CCCCN(C)C[C@H]1CCC[NH2+]C1 21948720 343075507 /nfs/dbraw/zinc/07/55/07/343075507.db2.gz ZZADEUCMSDMCEV-NSHDSACASA-N 1 3 184.327 1.718 50 0 ADAAHO CC(C)[N@H+](C)C[C@@H]1CCCNC1 21948727 343075523 /nfs/dbraw/zinc/07/55/23/343075523.db2.gz ABFLKMBXZMYJHZ-SNVBAGLBSA-N 1 3 170.300 1.326 50 0 in-vitro ADAAHO CC(C)[N@@H+](C)C[C@@H]1CCCNC1 21948727 343075524 /nfs/dbraw/zinc/07/55/24/343075524.db2.gz ABFLKMBXZMYJHZ-SNVBAGLBSA-N 1 3 170.300 1.326 50 0 in-vitro ADAAHO CC(C)N(C)C[C@@H]1CCC[NH2+]C1 21948727 343075525 /nfs/dbraw/zinc/07/55/25/343075525.db2.gz ABFLKMBXZMYJHZ-SNVBAGLBSA-N 1 3 170.300 1.326 50 0 in-vitro ADAAHO CC(C)[N@H+](C)C[C@H]1CCCNC1 21948728 343075529 /nfs/dbraw/zinc/07/55/29/343075529.db2.gz ABFLKMBXZMYJHZ-JTQLQIEISA-N 1 3 170.300 1.326 50 0 in-vitro ADAAHO CC(C)[N@@H+](C)C[C@H]1CCCNC1 21948728 343075530 /nfs/dbraw/zinc/07/55/30/343075530.db2.gz ABFLKMBXZMYJHZ-JTQLQIEISA-N 1 3 170.300 1.326 50 0 in-vitro ADAAHO CC(C)N(C)C[C@H]1CCC[NH2+]C1 21948728 343075531 /nfs/dbraw/zinc/07/55/31/343075531.db2.gz ABFLKMBXZMYJHZ-JTQLQIEISA-N 1 3 170.300 1.326 50 0 in-vitro ADAAHO CCCC[N@H+](C)C[C@@H]1CCCNC1 21948718 343075594 /nfs/dbraw/zinc/07/55/94/343075594.db2.gz ZZADEUCMSDMCEV-LLVKDONJSA-N 1 3 184.327 1.718 50 0 ADAAHO CCCC[N@@H+](C)C[C@@H]1CCCNC1 21948718 343075595 /nfs/dbraw/zinc/07/55/95/343075595.db2.gz ZZADEUCMSDMCEV-LLVKDONJSA-N 1 3 184.327 1.718 50 0 ADAAHO CCCCN(C)C[C@@H]1CCC[NH2+]C1 21948718 343075597 /nfs/dbraw/zinc/07/55/97/343075597.db2.gz ZZADEUCMSDMCEV-LLVKDONJSA-N 1 3 184.327 1.718 50 0 ADAAHO CCCC[N@H+](CC)CCCN 21949835 343076145 /nfs/dbraw/zinc/07/61/45/343076145.db2.gz SMIQOXAFNYRXHC-UHFFFAOYSA-N 1 3 158.289 1.457 50 0 ADAAHO CCCC[N@@H+](CC)CCCN 21949835 343076147 /nfs/dbraw/zinc/07/61/47/343076147.db2.gz SMIQOXAFNYRXHC-UHFFFAOYSA-N 1 3 158.289 1.457 50 0 ADAAHO CCCCN(CC)CCC[NH3+] 21949835 343076150 /nfs/dbraw/zinc/07/61/50/343076150.db2.gz SMIQOXAFNYRXHC-UHFFFAOYSA-N 1 3 158.289 1.457 50 0 ADAAHO CC(C)[C@H](N)C[NH2+]Cc1ccccc1 22868236 343082448 /nfs/dbraw/zinc/08/24/48/343082448.db2.gz DMPSPBDJFZDNPG-GFCCVEGCSA-N 1 3 192.306 1.760 50 0 ADAAHO CC(C)N1C[C@]2(C)C[NH2+]C[C@](C)(C1)C2 24540720 343086089 /nfs/dbraw/zinc/08/60/89/343086089.db2.gz UCGIBNODMYFZKN-TXEJJXNPSA-N 1 3 196.338 1.716 50 0 biogenic ADAAHO CC(C)[N@H+]1C[C@]2(C)CNC[C@](C)(C1)C2 24540720 343086091 /nfs/dbraw/zinc/08/60/91/343086091.db2.gz UCGIBNODMYFZKN-TXEJJXNPSA-N 1 3 196.338 1.716 50 0 biogenic ADAAHO CC(C)[N@@H+]1C[C@]2(C)CNC[C@](C)(C1)C2 24540720 343086093 /nfs/dbraw/zinc/08/60/93/343086093.db2.gz UCGIBNODMYFZKN-TXEJJXNPSA-N 1 3 196.338 1.716 50 0 biogenic ADAAHO CN(C)CC[C@@H]([NH3+])C(C)(C)C 26510885 343089376 /nfs/dbraw/zinc/08/93/76/343089376.db2.gz NSDLRARBCRDPFU-MRVPVSSYSA-N 1 3 158.289 1.312 50 0 in-vitro ADAAHO Cc1cccc(CNCCC[NH3+])c1 32919764 343103949 /nfs/dbraw/zinc/10/39/49/343103949.db2.gz NXSZCPBBZUMDNI-UHFFFAOYSA-N 1 3 178.279 1.433 50 0 ADAAHO C[NH2+]C1(c2ccccc2)CCNCC1 33966237 343108638 /nfs/dbraw/zinc/10/86/38/343108638.db2.gz UORMPYQLQRCWRN-UHFFFAOYSA-N 1 3 190.290 1.485 50 0 ADAAHO C[NH+](C)C[C@@H](CN)c1ccccc1 35731344 343137410 /nfs/dbraw/zinc/13/74/10/343137410.db2.gz BPSNGMQZDKJFAU-LLVKDONJSA-N 1 3 178.279 1.291 50 0 in-vitro ADAAHO C[NH+](C)C[C@H](CN)c1ccccc1 35731345 343137533 /nfs/dbraw/zinc/13/75/33/343137533.db2.gz BPSNGMQZDKJFAU-NSHDSACASA-N 1 3 178.279 1.291 50 0 in-vitro ADAAHO CCC(CC)N1CC[C@H]([NH3+])C1 37241693 343163749 /nfs/dbraw/zinc/16/37/49/343163749.db2.gz RZQCGPVZOABCIU-QMMMGPOBSA-N 1 3 156.273 1.208 50 0 ADAAHO CCCCCC[NH2+]CCCN 37713546 343176206 /nfs/dbraw/zinc/17/62/06/343176206.db2.gz UUWPMNGNEAEOIR-UHFFFAOYSA-N 1 3 158.289 1.505 50 0 ADAAHO CCC(CC)[NH2+]C1CCNCC1 38040474 343183705 /nfs/dbraw/zinc/18/37/05/343183705.db2.gz LQUUCWTVYDWHCP-UHFFFAOYSA-N 1 3 170.300 1.517 50 0 ADAAHO CC[C@H](C)NCC[NH2+]C1CC1 39712261 343213870 /nfs/dbraw/zinc/21/38/70/343213870.db2.gz JOSKEAMXOFDCMN-QMMMGPOBSA-N 1 3 156.273 1.127 50 0 ADAAHO C[NH2+]CCNC1CCCCC1 39712242 343214018 /nfs/dbraw/zinc/21/40/18/343214018.db2.gz IWUHWRSKHTWKHZ-UHFFFAOYSA-N 1 3 156.273 1.128 50 0 ADAAHO CCCCNCC[NH2+]C1CC1 39712805 343214153 /nfs/dbraw/zinc/21/41/53/343214153.db2.gz XBRFPLKTKVWZJH-UHFFFAOYSA-N 1 3 156.273 1.128 50 0 ADAAHO CCCCN(C)C[C@@H]1CC[NH2+]C1 42783401 343249430 /nfs/dbraw/zinc/24/94/30/343249430.db2.gz QLWWYAYOXCEFSV-SNVBAGLBSA-N 1 3 170.300 1.328 50 0 ADAAHO CN(C)[C@H]1CCCC[NH2+]CC1 43214876 343250464 /nfs/dbraw/zinc/25/04/64/343250464.db2.gz HNCKVEDZZXIYEM-VIFPVBQESA-N 1 3 156.273 1.080 50 0 ADAAHO CCCN(CCC)C[C@@H]1CC[NH2+]C1 42783421 343249256 /nfs/dbraw/zinc/24/92/56/343249256.db2.gz MOVZSOJJZSNCJR-LLVKDONJSA-N 1 3 184.327 1.718 50 0 ADAAHO CC1CCN(C[C@H]2CC[NH2+]C2)CC1 42783412 343249262 /nfs/dbraw/zinc/24/92/62/343249262.db2.gz FNFHULJBRGAFAP-NSHDSACASA-N 1 3 182.311 1.328 50 0 ADAAHO CCCCN(C)C[C@H]1CC[NH2+]C1 42783402 343249354 /nfs/dbraw/zinc/24/93/54/343249354.db2.gz QLWWYAYOXCEFSV-JTQLQIEISA-N 1 3 170.300 1.328 50 0 ADAAHO CN(C[C@H]1CC[NH2+]C1)C1CCCCC1 42783424 343249413 /nfs/dbraw/zinc/24/94/13/343249413.db2.gz WAQHQIPUHASWIO-NSHDSACASA-N 1 3 196.338 1.860 50 0 ADAAHO CN(C[C@@H]1CC[NH2+]C1)C1CCCCC1 42783423 343249455 /nfs/dbraw/zinc/24/94/55/343249455.db2.gz WAQHQIPUHASWIO-LLVKDONJSA-N 1 3 196.338 1.860 50 0 ADAAHO C[C@H]1CCCCN1C[C@@H]1CC[NH2+]C1 42783408 343249490 /nfs/dbraw/zinc/24/94/90/343249490.db2.gz YYLITIYWIMAUSJ-WDEREUQCSA-N 1 3 182.311 1.470 50 0 ADAAHO CC1CCN(C[C@@H]2CC[NH2+]C2)CC1 42783411 343249513 /nfs/dbraw/zinc/24/95/13/343249513.db2.gz FNFHULJBRGAFAP-LLVKDONJSA-N 1 3 182.311 1.328 50 0 ADAAHO CN(C)[C@@H]1CCCC[NH2+]CC1 43214875 343250458 /nfs/dbraw/zinc/25/04/58/343250458.db2.gz HNCKVEDZZXIYEM-SECBINFHSA-N 1 3 156.273 1.080 50 0 ADAAHO C[C@H](C[NH3+])CNCc1ccccc1 44069181 343259925 /nfs/dbraw/zinc/25/99/25/343259925.db2.gz RICFCTFKNQIVMT-SNVBAGLBSA-N 1 3 178.279 1.371 50 0 in-vitro ADAAHO C[NH2+]CC[C@H]1CCCCN1C 49753022 343276423 /nfs/dbraw/zinc/27/64/23/343276423.db2.gz JVGRPGFRWNJJPB-SECBINFHSA-N 1 3 156.273 1.080 50 0 in-vitro ADAAHO CNCC[C@H]1CCCC[N@@H+]1C 49753022 343276425 /nfs/dbraw/zinc/27/64/25/343276425.db2.gz JVGRPGFRWNJJPB-SECBINFHSA-N 1 3 156.273 1.080 50 0 in-vitro ADAAHO CNCC[C@H]1CCCC[N@H+]1C 49753022 343276427 /nfs/dbraw/zinc/27/64/27/343276427.db2.gz JVGRPGFRWNJJPB-SECBINFHSA-N 1 3 156.273 1.080 50 0 in-vitro ADAAHO CN1CC[C@@H]([NH3+])[C@@H]2CCCC[C@H]21 51144480 343289036 /nfs/dbraw/zinc/28/90/36/343289036.db2.gz BLYUFWSKCMEZSN-IVZWLZJFSA-N 1 3 168.284 1.208 50 0 ADAAHO CN1CC[C@H]([NH3+])[C@@H]2CCCC[C@H]21 51144477 343289200 /nfs/dbraw/zinc/28/92/00/343289200.db2.gz BLYUFWSKCMEZSN-LPEHRKFASA-N 1 3 168.284 1.208 50 0 ADAAHO CN(C)CCC[NH2+]Cc1ccncc1 57322203 343336836 /nfs/dbraw/zinc/33/68/36/343336836.db2.gz KMAISJBXUNWYHY-UHFFFAOYSA-N 1 3 193.294 1.123 50 0 in-vitro ADAAHO CN1CC[C@@H](C[NH3+])[C@@H]1c1cccs1 68576709 343411639 /nfs/dbraw/zinc/41/16/39/343411639.db2.gz RLWZIDWJNRGCCU-WCBMZHEXSA-N 1 3 196.319 1.700 50 0 in-vitro ADAAHO CN1CC[C@H](C[NH3+])[C@@H]1c1cccs1 68576708 343411681 /nfs/dbraw/zinc/41/16/81/343411681.db2.gz RLWZIDWJNRGCCU-PSASIEDQSA-N 1 3 196.319 1.700 50 0 in-vitro ADAAHO CN1CC[C@@H](C[NH3+])[C@@H]1c1ccccc1 68590548 343412052 /nfs/dbraw/zinc/41/20/52/343412052.db2.gz ARLUXCWBAJJHBT-RYUDHWBXSA-N 1 3 190.290 1.638 50 0 in-vitro ADAAHO CN1CC[C@H](C[NH3+])[C@@H]1c1ccccc1 68590544 343412183 /nfs/dbraw/zinc/41/21/83/343412183.db2.gz ARLUXCWBAJJHBT-NEPJUHHUSA-N 1 3 190.290 1.638 50 0 in-vitro ADAAHO C1CC[NH+]([C@@H]2CCCNCC2)CC1 69630018 343428418 /nfs/dbraw/zinc/42/84/18/343428418.db2.gz BFAIKMGDZZASRD-LLVKDONJSA-N 1 3 182.311 1.614 50 0 ADAAHO C1CC[NH+]([C@H]2CCCNCC2)CC1 69630020 343428580 /nfs/dbraw/zinc/42/85/80/343428580.db2.gz BFAIKMGDZZASRD-NSHDSACASA-N 1 3 182.311 1.614 50 0 ADAAHO C[C@H](N)[C@H]1CCC[N@@H+](C2CCC2)C1 69724544 343437624 /nfs/dbraw/zinc/43/76/24/343437624.db2.gz QJHMDAYMKUALJA-UWVGGRQHSA-N 1 3 182.311 1.598 50 0 in-vitro ADAAHO C[C@H](N)[C@H]1CCC[N@H+](C2CCC2)C1 69724544 343437628 /nfs/dbraw/zinc/43/76/28/343437628.db2.gz QJHMDAYMKUALJA-UWVGGRQHSA-N 1 3 182.311 1.598 50 0 in-vitro ADAAHO C[C@H]([NH3+])[C@H]1CCCN(C2CCC2)C1 69724544 343437630 /nfs/dbraw/zinc/43/76/30/343437630.db2.gz QJHMDAYMKUALJA-UWVGGRQHSA-N 1 3 182.311 1.598 50 0 in-vitro ADAAHO C[C@H](N)[C@@H]1CCC[N@@H+](C2CCC2)C1 69724539 343437955 /nfs/dbraw/zinc/43/79/55/343437955.db2.gz QJHMDAYMKUALJA-VHSXEESVSA-N 1 3 182.311 1.598 50 0 in-vitro ADAAHO C[C@H](N)[C@@H]1CCC[N@H+](C2CCC2)C1 69724539 343437957 /nfs/dbraw/zinc/43/79/57/343437957.db2.gz QJHMDAYMKUALJA-VHSXEESVSA-N 1 3 182.311 1.598 50 0 in-vitro ADAAHO C[C@H]([NH3+])[C@@H]1CCCN(C2CCC2)C1 69724539 343437958 /nfs/dbraw/zinc/43/79/58/343437958.db2.gz QJHMDAYMKUALJA-VHSXEESVSA-N 1 3 182.311 1.598 50 0 in-vitro ADAAHO CC[C@@H]1CC[C@@H](C)[N@H+](CCCN)C1 71773314 343557414 /nfs/dbraw/zinc/55/74/14/343557414.db2.gz QYXCDNMLYSGHSF-GHMZBOCLSA-N 1 3 184.327 1.846 50 0 ADAAHO CC[C@@H]1CC[C@@H](C)[N@@H+](CCCN)C1 71773314 343557417 /nfs/dbraw/zinc/55/74/17/343557417.db2.gz QYXCDNMLYSGHSF-GHMZBOCLSA-N 1 3 184.327 1.846 50 0 ADAAHO CC[C@@H]1CC[C@H](C)[N@H+](CCCN)C1 71773312 343557561 /nfs/dbraw/zinc/55/75/61/343557561.db2.gz QYXCDNMLYSGHSF-WDEREUQCSA-N 1 3 184.327 1.846 50 0 ADAAHO CC[C@@H]1CC[C@H](C)[N@@H+](CCCN)C1 71773312 343557562 /nfs/dbraw/zinc/55/75/62/343557562.db2.gz QYXCDNMLYSGHSF-WDEREUQCSA-N 1 3 184.327 1.846 50 0 ADAAHO CC[C@H]1CC[C@@H](C)[N@H+](CCCN)C1 71773315 343557621 /nfs/dbraw/zinc/55/76/21/343557621.db2.gz QYXCDNMLYSGHSF-MNOVXSKESA-N 1 3 184.327 1.846 50 0 ADAAHO CC[C@H]1CC[C@@H](C)[N@@H+](CCCN)C1 71773315 343557623 /nfs/dbraw/zinc/55/76/23/343557623.db2.gz QYXCDNMLYSGHSF-MNOVXSKESA-N 1 3 184.327 1.846 50 0 ADAAHO CC[C@H]1CC[C@H](C)[N@H+](CCCN)C1 71773313 343557634 /nfs/dbraw/zinc/55/76/34/343557634.db2.gz QYXCDNMLYSGHSF-QWRGUYRKSA-N 1 3 184.327 1.846 50 0 ADAAHO CC[C@H]1CC[C@H](C)[N@@H+](CCCN)C1 71773313 343557636 /nfs/dbraw/zinc/55/76/36/343557636.db2.gz QYXCDNMLYSGHSF-QWRGUYRKSA-N 1 3 184.327 1.846 50 0 ADAAHO CCCC[C@H]1CN2CCC[C@H]2C[NH2+]1 72233262 343567433 /nfs/dbraw/zinc/56/74/33/343567433.db2.gz FEWXJUHZVREJTN-QWRGUYRKSA-N 1 3 182.311 1.613 50 0 ADAAHO CCCC[C@H]1CN2CCC[C@@H]2C[NH2+]1 72233261 343567642 /nfs/dbraw/zinc/56/76/42/343567642.db2.gz FEWXJUHZVREJTN-WDEREUQCSA-N 1 3 182.311 1.613 50 0 ADAAHO CC1CCC(CN)(C[NH3+])CC1 83257088 343617691 /nfs/dbraw/zinc/61/76/91/343617691.db2.gz PMRKXPYJPYTRSF-UHFFFAOYSA-N 1 3 156.273 1.100 50 0 ADAAHO C[C@H]1CCCN(C[C@H]2CC[NH2+]C2)C1 101226772 343723116 /nfs/dbraw/zinc/72/31/16/343723116.db2.gz USMGXHWFMCYOLP-QWRGUYRKSA-N 1 3 182.311 1.328 50 0 ADAAHO C[C@@H]1CCCN(C[C@H]2CC[NH2+]C2)C1 101226769 343723182 /nfs/dbraw/zinc/72/31/82/343723182.db2.gz USMGXHWFMCYOLP-MNOVXSKESA-N 1 3 182.311 1.328 50 0 ADAAHO CN1CC[C@@H](C[NH3+])[C@H]1c1cccs1 101421253 343723676 /nfs/dbraw/zinc/72/36/76/343723676.db2.gz RLWZIDWJNRGCCU-WPRPVWTQSA-N 1 3 196.319 1.700 50 0 in-vitro ADAAHO CN1CC[C@H](C[NH3+])[C@H]1c1cccs1 101421255 343723632 /nfs/dbraw/zinc/72/36/32/343723632.db2.gz RLWZIDWJNRGCCU-SCZZXKLOSA-N 1 3 196.319 1.700 50 0 in-vitro ADAAHO CN1CC[C@@H](C[NH3+])[C@H]1c1ccccc1 101382886 343723622 /nfs/dbraw/zinc/72/36/22/343723622.db2.gz ARLUXCWBAJJHBT-NWDGAFQWSA-N 1 3 190.290 1.638 50 0 in-vitro ADAAHO CN1CC[C@H](C[NH3+])[C@H]1c1ccccc1 101382892 343723647 /nfs/dbraw/zinc/72/36/47/343723647.db2.gz ARLUXCWBAJJHBT-VXGBXAGGSA-N 1 3 190.290 1.638 50 0 in-vitro ADAAHO [NH3+]C1CCN(CC2=CCCCC2)CC1 145864214 344036476 /nfs/dbraw/zinc/03/64/76/344036476.db2.gz LTDOZLFWOIARHS-UHFFFAOYSA-N 1 3 194.322 1.910 50 0 ADAAHO CCC1(N(C)C)CC[NH2+]CC1 238232803 344796593 /nfs/dbraw/zinc/79/65/93/344796593.db2.gz DNXPEJJQOYNWMD-UHFFFAOYSA-N 1 3 156.273 1.080 50 0 in-vitro ADAAHO CCN(CC)[C@@H](C)[C@@H]1CC[NH2+]C1 238255786 344797221 /nfs/dbraw/zinc/79/72/21/344797221.db2.gz MCQMTECFQVYXQF-VHSXEESVSA-N 1 3 170.300 1.326 50 0 ADAAHO CCN(CC)[C@H](C)[C@@H]1CC[NH2+]C1 238258963 344797279 /nfs/dbraw/zinc/79/72/79/344797279.db2.gz MCQMTECFQVYXQF-NXEZZACHSA-N 1 3 170.300 1.326 50 0 ADAAHO CCN(CC)[C@@H](C)[C@H]1CC[NH2+]C1 238255836 344797337 /nfs/dbraw/zinc/79/73/37/344797337.db2.gz MCQMTECFQVYXQF-UWVGGRQHSA-N 1 3 170.300 1.326 50 0 ADAAHO CCN(CC)[C@H](C)[C@H]1CC[NH2+]C1 238259013 344797419 /nfs/dbraw/zinc/79/74/19/344797419.db2.gz MCQMTECFQVYXQF-ZJUUUORDSA-N 1 3 170.300 1.326 50 0 ADAAHO C[C@H]([C@H]1CC[NH2+]C1)N1CCCC1 238425793 344806078 /nfs/dbraw/zinc/80/60/78/344806078.db2.gz YJFKQBKLZOOPFI-ZJUUUORDSA-N 1 3 168.284 1.080 50 0 ADAAHO C[C@H]([C@H]1CC[NH2+]C1)N1CCCCC1 238425816 344806185 /nfs/dbraw/zinc/80/61/85/344806185.db2.gz WFUPRVZMJKEGBE-MNOVXSKESA-N 1 3 182.311 1.470 50 0 ADAAHO C[C@@H]([C@@H]1CC[NH2+]C1)N1CCCC1 238431129 344806523 /nfs/dbraw/zinc/80/65/23/344806523.db2.gz YJFKQBKLZOOPFI-VHSXEESVSA-N 1 3 168.284 1.080 50 0 ADAAHO C[C@@H]([C@@H]1CC[NH2+]C1)N1CCCCC1 238431144 344806541 /nfs/dbraw/zinc/80/65/41/344806541.db2.gz WFUPRVZMJKEGBE-WDEREUQCSA-N 1 3 182.311 1.470 50 0 ADAAHO C[C@@H]([C@H]1CC[NH2+]C1)N1CCCC1 238436583 344806835 /nfs/dbraw/zinc/80/68/35/344806835.db2.gz YJFKQBKLZOOPFI-UWVGGRQHSA-N 1 3 168.284 1.080 50 0 ADAAHO C[C@@H]([C@H]1CC[NH2+]C1)N1CCCCC1 238436596 344806855 /nfs/dbraw/zinc/80/68/55/344806855.db2.gz WFUPRVZMJKEGBE-QWRGUYRKSA-N 1 3 182.311 1.470 50 0 ADAAHO C[C@H]1CCCC[N@@H+]1C[C@H]1CCCNC1 238854565 344823979 /nfs/dbraw/zinc/82/39/79/344823979.db2.gz OKEPAFIFRLMKQH-RYUDHWBXSA-N 1 3 196.338 1.860 50 0 in-vitro ADAAHO C[C@H]1CCCC[N@H+]1C[C@H]1CCCNC1 238854565 344823981 /nfs/dbraw/zinc/82/39/81/344823981.db2.gz OKEPAFIFRLMKQH-RYUDHWBXSA-N 1 3 196.338 1.860 50 0 in-vitro ADAAHO CC(C)N1C[C@@H]2CC[C@H](C1)[C@H]2[NH3+] 238855642 344824235 /nfs/dbraw/zinc/82/42/35/344824235.db2.gz SHYSXJBPBGOXED-ILWJIGKKSA-N 1 3 168.284 1.064 50 0 ADAAHO CC(C)N1C[C@@H]2CC[C@H](C1)[C@@H]2[NH3+] 238855643 344824245 /nfs/dbraw/zinc/82/42/45/344824245.db2.gz SHYSXJBPBGOXED-MYJAWHEDSA-N 1 3 168.284 1.064 50 0 ADAAHO C[C@H]1CCC[N@H+](C[C@H]2CCCNC2)C1 247960236 344827090 /nfs/dbraw/zinc/82/70/90/344827090.db2.gz CYIPMFGUWLWJBY-RYUDHWBXSA-N 1 3 196.338 1.718 50 0 ADAAHO C[C@H]1CCC[N@@H+](C[C@H]2CCCNC2)C1 247960236 344827093 /nfs/dbraw/zinc/82/70/93/344827093.db2.gz CYIPMFGUWLWJBY-RYUDHWBXSA-N 1 3 196.338 1.718 50 0 ADAAHO C[N@@H+]1CCC[C@@H]1[C@H]1CCCNC1 248087571 344827281 /nfs/dbraw/zinc/82/72/81/344827281.db2.gz BPOJUAZWENUSBT-VHSXEESVSA-N 1 3 168.284 1.080 50 0 ADAAHO C[N@H+]1CCC[C@@H]1[C@H]1CCCNC1 248087571 344827283 /nfs/dbraw/zinc/82/72/83/344827283.db2.gz BPOJUAZWENUSBT-VHSXEESVSA-N 1 3 168.284 1.080 50 0 ADAAHO CN1CCC[C@@H]1[C@H]1CCC[NH2+]C1 248087571 344827284 /nfs/dbraw/zinc/82/72/84/344827284.db2.gz BPOJUAZWENUSBT-VHSXEESVSA-N 1 3 168.284 1.080 50 0 ADAAHO C1CCN([C@@H]2CC[C@@H]3C[NH2+]C[C@@H]32)CC1 307711920 346197641 /nfs/dbraw/zinc/19/76/41/346197641.db2.gz VNSBXTWZTXJDBC-GRYCIOLGSA-N 1 3 194.322 1.470 50 0 ADAAHO C1CCN([C@@H]2CC[C@@H]3C[NH2+]C[C@H]32)CC1 307711921 346197735 /nfs/dbraw/zinc/19/77/35/346197735.db2.gz VNSBXTWZTXJDBC-IJLUTSLNSA-N 1 3 194.322 1.470 50 0 ADAAHO C1CCN([C@@H]2CC[C@H]3C[NH2+]C[C@H]32)CC1 307711922 346197900 /nfs/dbraw/zinc/19/79/00/346197900.db2.gz VNSBXTWZTXJDBC-QJPTWQEYSA-N 1 3 194.322 1.470 50 0 ADAAHO C=C=CC[NH2+]C1CCN(C(C)C)CC1 585136142 346752879 /nfs/dbraw/zinc/75/28/79/346752879.db2.gz SLMUIYCVCDGVJH-UHFFFAOYSA-N 1 3 194.322 1.790 50 0 ADAAHO C[C@@H]1CCC[N@H+](CCCN)C1 2013389 351300883 /nfs/dbraw/zinc/30/08/83/351300883.db2.gz ADIQUBKLXXCKLT-SECBINFHSA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO C[C@@H]1CCC[N@@H+](CCCN)C1 2013389 351300886 /nfs/dbraw/zinc/30/08/86/351300886.db2.gz ADIQUBKLXXCKLT-SECBINFHSA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO C[C@@H]1CCCN(CCC[NH3+])C1 2013389 351300890 /nfs/dbraw/zinc/30/08/90/351300890.db2.gz ADIQUBKLXXCKLT-SECBINFHSA-N 1 3 156.273 1.067 50 0 in-vitro ADAAHO CC(C)CN1CCC([NH3+])CC1 2524904 351309111 /nfs/dbraw/zinc/30/91/11/351309111.db2.gz ZXVWFOMYPHVUGO-UHFFFAOYSA-N 1 3 156.273 1.066 50 0 in-vitro ADAAHO CC(C)C[NH+]1CCC(N)CC1 2524904 351309109 /nfs/dbraw/zinc/30/91/09/351309109.db2.gz ZXVWFOMYPHVUGO-UHFFFAOYSA-N 1 3 156.273 1.066 50 0 in-vitro ADAAHO C[C@@H]1CCCC[N@@H+]1CCCN 4226735 351325828 /nfs/dbraw/zinc/32/58/28/351325828.db2.gz YYAYTNPNFKPFNG-SECBINFHSA-N 1 3 156.273 1.210 50 0 ADAAHO C[C@@H]1CCCC[N@H+]1CCCN 4226735 351325829 /nfs/dbraw/zinc/32/58/29/351325829.db2.gz YYAYTNPNFKPFNG-SECBINFHSA-N 1 3 156.273 1.210 50 0 ADAAHO C[C@@H]1CCCCN1CCC[NH3+] 4226735 351325831 /nfs/dbraw/zinc/32/58/31/351325831.db2.gz YYAYTNPNFKPFNG-SECBINFHSA-N 1 3 156.273 1.210 50 0 ADAAHO C[C@@H]1CCC[C@@H](C)[NH+]1CCCN 4299024 351327719 /nfs/dbraw/zinc/32/77/19/351327719.db2.gz GHJFLCNNVJBMEX-NXEZZACHSA-N 1 3 170.300 1.598 50 0 in-vitro ADAAHO C[C@@H]1C[N@H+](C)[C@H](C)C[C@@H]1N(C)C 4837126 351334687 /nfs/dbraw/zinc/33/46/87/351334687.db2.gz YTSOCSSFMLFCRS-BBBLOLIVSA-N 1 3 170.300 1.277 50 0 ADAAHO C[C@@H]1C[N@@H+](C)[C@H](C)C[C@@H]1N(C)C 4837126 351334693 /nfs/dbraw/zinc/33/46/93/351334693.db2.gz YTSOCSSFMLFCRS-BBBLOLIVSA-N 1 3 170.300 1.277 50 0 ADAAHO C[C@@H]1C[N@H+](C)[C@H](C)C[C@H]1N(C)C 4837128 351334771 /nfs/dbraw/zinc/33/47/71/351334771.db2.gz YTSOCSSFMLFCRS-OPRDCNLKSA-N 1 3 170.300 1.277 50 0 ADAAHO C[C@@H]1C[N@@H+](C)[C@H](C)C[C@H]1N(C)C 4837128 351334774 /nfs/dbraw/zinc/33/47/74/351334774.db2.gz YTSOCSSFMLFCRS-OPRDCNLKSA-N 1 3 170.300 1.277 50 0 ADAAHO C[C@@H]1C[C@@H](C)C[NH+](CCCN)C1 4967404 351335763 /nfs/dbraw/zinc/33/57/63/351335763.db2.gz DZXDFGJXATZQKS-NXEZZACHSA-N 1 3 170.300 1.313 50 0 in-vitro ADAAHO c1coc(CNCC2CC[NH2+]CC2)c1 10434732 351359609 /nfs/dbraw/zinc/35/96/09/351359609.db2.gz OSGSVNXUEJPKPW-UHFFFAOYSA-N 1 3 194.278 1.369 50 0 ADAAHO CC(C)CCN1CCC([NH3+])CC1 11729458 351360814 /nfs/dbraw/zinc/36/08/14/351360814.db2.gz YVEVKXDLQFYGOF-UHFFFAOYSA-N 1 3 170.300 1.456 50 0 in-vitro ADAAHO CC(C)CC[NH+]1CCC(N)CC1 11729458 351360815 /nfs/dbraw/zinc/36/08/15/351360815.db2.gz YVEVKXDLQFYGOF-UHFFFAOYSA-N 1 3 170.300 1.456 50 0 in-vitro ADAAHO CC(C)C[N@@H+]1CCC[C@@H](CN)C1 11888273 351361852 /nfs/dbraw/zinc/36/18/52/351361852.db2.gz AFYKCTGWHMTWLK-JTQLQIEISA-N 1 3 170.300 1.313 50 0 ADAAHO CC(C)C[N@H+]1CCC[C@@H](CN)C1 11888273 351361854 /nfs/dbraw/zinc/36/18/54/351361854.db2.gz AFYKCTGWHMTWLK-JTQLQIEISA-N 1 3 170.300 1.313 50 0 ADAAHO CC(C)C[N@@H+]1CCC[C@H](CN)C1 11888277 351362330 /nfs/dbraw/zinc/36/23/30/351362330.db2.gz AFYKCTGWHMTWLK-SNVBAGLBSA-N 1 3 170.300 1.313 50 0 ADAAHO CC(C)C[N@H+]1CCC[C@H](CN)C1 11888277 351362335 /nfs/dbraw/zinc/36/23/35/351362335.db2.gz AFYKCTGWHMTWLK-SNVBAGLBSA-N 1 3 170.300 1.313 50 0 ADAAHO CC[C@@H](C)[N@@H+]1CC[C@@H](CN)C1 12404777 351365414 /nfs/dbraw/zinc/36/54/14/351365414.db2.gz UXHLFFAPGDGJKW-BDAKNGLRSA-N 1 3 156.273 1.066 50 0 ADAAHO CC[C@@H](C)[N@H+]1CC[C@@H](CN)C1 12404777 351365418 /nfs/dbraw/zinc/36/54/18/351365418.db2.gz UXHLFFAPGDGJKW-BDAKNGLRSA-N 1 3 156.273 1.066 50 0 ADAAHO c1cc(NC2CC[NH2+]CC2)ccn1 15443535 351379056 /nfs/dbraw/zinc/37/90/56/351379056.db2.gz SESXBIFUTWZZOU-UHFFFAOYSA-N 1 3 177.251 1.246 50 0 ADAAHO CC(C)C[N@@H+]1CCCC[C@@H]1CCN 19089493 351386376 /nfs/dbraw/zinc/38/63/76/351386376.db2.gz FQDBLXOMWPGHEF-LLVKDONJSA-N 1 3 184.327 1.846 50 0 in-vitro ADAAHO CC(C)C[N@H+]1CCCC[C@@H]1CCN 19089493 351386383 /nfs/dbraw/zinc/38/63/83/351386383.db2.gz FQDBLXOMWPGHEF-LLVKDONJSA-N 1 3 184.327 1.846 50 0 in-vitro ADAAHO CC(C)C[N@@H+]1CCCC[C@H]1CCN 19089496 351386411 /nfs/dbraw/zinc/38/64/11/351386411.db2.gz FQDBLXOMWPGHEF-NSHDSACASA-N 1 3 184.327 1.846 50 0 in-vitro ADAAHO CC(C)C[N@H+]1CCCC[C@H]1CCN 19089496 351386415 /nfs/dbraw/zinc/38/64/15/351386415.db2.gz FQDBLXOMWPGHEF-NSHDSACASA-N 1 3 184.327 1.846 50 0 in-vitro ADAAHO CC[C@@H](C)[NH+]1CCC(N)CC1 19506935 351391438 /nfs/dbraw/zinc/39/14/38/351391438.db2.gz DBBKREWGWFNQHZ-MRVPVSSYSA-N 1 3 156.273 1.208 50 0 ADAAHO CC[C@@H](C)N1CCC([NH3+])CC1 19506935 351391441 /nfs/dbraw/zinc/39/14/41/351391441.db2.gz DBBKREWGWFNQHZ-MRVPVSSYSA-N 1 3 156.273 1.208 50 0 ADAAHO C[C@@H]1CCCC[N@@H+]1C[C@@H]1CCCNC1 20270224 351402320 /nfs/dbraw/zinc/40/23/20/351402320.db2.gz OKEPAFIFRLMKQH-VXGBXAGGSA-N 1 3 196.338 1.860 50 0 in-vitro ADAAHO C[C@@H]1CCCC[N@H+]1C[C@@H]1CCCNC1 20270224 351402323 /nfs/dbraw/zinc/40/23/23/351402323.db2.gz OKEPAFIFRLMKQH-VXGBXAGGSA-N 1 3 196.338 1.860 50 0 in-vitro ADAAHO C[C@@H]1CCC[N@H+](C[C@@H]2CCCNC2)C1 20270226 351402842 /nfs/dbraw/zinc/40/28/42/351402842.db2.gz CYIPMFGUWLWJBY-VXGBXAGGSA-N 1 3 196.338 1.718 50 0 ADAAHO C[C@@H]1CCC[N@@H+](C[C@@H]2CCCNC2)C1 20270226 351402845 /nfs/dbraw/zinc/40/28/45/351402845.db2.gz CYIPMFGUWLWJBY-VXGBXAGGSA-N 1 3 196.338 1.718 50 0 ADAAHO c1ccc([C@@H]2CNCCC[NH2+]2)cc1 22015522 351411361 /nfs/dbraw/zinc/41/13/61/351411361.db2.gz PQOLMVXRIQLMNF-NSHDSACASA-N 1 3 176.263 1.311 50 0 ADAAHO c1ccc([C@H]2CNCCC[NH2+]2)cc1 22015526 351411418 /nfs/dbraw/zinc/41/14/18/351411418.db2.gz PQOLMVXRIQLMNF-LLVKDONJSA-N 1 3 176.263 1.311 50 0 ADAAHO CC(C)C[NH+](CCCN)CC(C)C 32919744 351430429 /nfs/dbraw/zinc/43/04/29/351430429.db2.gz SYBRKHKSXSENCQ-UHFFFAOYSA-N 1 3 186.343 1.949 50 0 ADAAHO c1ccc(C[NH2+]C2CCNCC2)cc1 33506778 351431318 /nfs/dbraw/zinc/43/13/18/351431318.db2.gz HUJYJEPNVYXEND-UHFFFAOYSA-N 1 3 190.290 1.528 50 0 ADAAHO CC[C@@H](C)[N@@H+]1CC[C@H](CN)C1 34679230 351444511 /nfs/dbraw/zinc/44/45/11/351444511.db2.gz UXHLFFAPGDGJKW-RKDXNWHRSA-N 1 3 156.273 1.066 50 0 ADAAHO CC[C@@H](C)[N@H+]1CC[C@H](CN)C1 34679230 351444515 /nfs/dbraw/zinc/44/45/15/351444515.db2.gz UXHLFFAPGDGJKW-RKDXNWHRSA-N 1 3 156.273 1.066 50 0 ADAAHO CC(C)C[C@H](N)C[NH+]1CCCC1 39140988 351496599 /nfs/dbraw/zinc/49/65/99/351496599.db2.gz JPCJGXMPQZCGAJ-JTQLQIEISA-N 1 3 170.300 1.456 50 0 in-vitro ADAAHO CC[C@@H](C)NCC[NH2+]C1CC1 39712260 351504452 /nfs/dbraw/zinc/50/44/52/351504452.db2.gz JOSKEAMXOFDCMN-MRVPVSSYSA-N 1 3 156.273 1.127 50 0 ADAAHO C[C@@H]1CCCCN1C[C@@H]1CC[NH2+]C1 42783407 351524728 /nfs/dbraw/zinc/52/47/28/351524728.db2.gz YYLITIYWIMAUSJ-GHMZBOCLSA-N 1 3 182.311 1.470 50 0 ADAAHO C[C@@H]1CCCN(C[C@@H]2CC[NH2+]C2)C1 42783409 351525461 /nfs/dbraw/zinc/52/54/61/351525461.db2.gz USMGXHWFMCYOLP-GHMZBOCLSA-N 1 3 182.311 1.328 50 0 ADAAHO CC(C)CCCN1CCC([NH3+])CC1 62097912 351586057 /nfs/dbraw/zinc/58/60/57/351586057.db2.gz OXXNBHWUDXEMDD-UHFFFAOYSA-N 1 3 184.327 1.846 50 0 ADAAHO CC(C)(N)CC[NH+]1CCCCCC1 74282332 351620992 /nfs/dbraw/zinc/62/09/92/351620992.db2.gz JKVMGGHPNDBTGP-UHFFFAOYSA-N 1 3 184.327 1.990 50 0 in-vitro ADAAHO CC[NH+](CC)CC(N)(CC)CC 86814246 351655904 /nfs/dbraw/zinc/65/59/04/351655904.db2.gz YIFNKVIYRJKUSV-UHFFFAOYSA-N 1 3 172.316 1.846 50 0 ADAAHO CC(C)=CCN1CC=C(CC[NH3+])CC1 95221243 351670075 /nfs/dbraw/zinc/67/00/75/351670075.db2.gz XJRFMUVVRXXXRN-UHFFFAOYSA-N 1 3 194.322 1.934 50 0 ADAAHO C[C@@H]1CCCC[N@@H+]1C[C@H]1CCCNC1 238854563 351825840 /nfs/dbraw/zinc/82/58/40/351825840.db2.gz OKEPAFIFRLMKQH-NEPJUHHUSA-N 1 3 196.338 1.860 50 0 in-vitro ADAAHO C[C@@H]1CCCC[N@H+]1C[C@H]1CCCNC1 238854563 351825841 /nfs/dbraw/zinc/82/58/41/351825841.db2.gz OKEPAFIFRLMKQH-NEPJUHHUSA-N 1 3 196.338 1.860 50 0 in-vitro ADAAHO C[C@@H]1CCC[N@H+](C[C@H]2CCCNC2)C1 247960233 351830391 /nfs/dbraw/zinc/83/03/91/351830391.db2.gz CYIPMFGUWLWJBY-NEPJUHHUSA-N 1 3 196.338 1.718 50 0 ADAAHO C[C@@H]1CCC[N@@H+](C[C@H]2CCCNC2)C1 247960233 351830398 /nfs/dbraw/zinc/83/03/98/351830398.db2.gz CYIPMFGUWLWJBY-NEPJUHHUSA-N 1 3 196.338 1.718 50 0 ADAAHO C[C@H]1CCCCN1C[C@H]1CC[NH2+]C1 248098388 351830847 /nfs/dbraw/zinc/83/08/47/351830847.db2.gz YYLITIYWIMAUSJ-QWRGUYRKSA-N 1 3 182.311 1.470 50 0 ADAAHO C[C@@H]1CCCCN1C[C@H]1CC[NH2+]C1 248098385 351831015 /nfs/dbraw/zinc/83/10/15/351831015.db2.gz YYLITIYWIMAUSJ-MNOVXSKESA-N 1 3 182.311 1.470 50 0 ADAAHO CCC1([NH+]2CCC2)CCNCC1 536953631 352191956 /nfs/dbraw/zinc/19/19/56/352191956.db2.gz IAYWDMRAEZRGIB-UHFFFAOYSA-N 1 3 168.284 1.224 50 0 ADAAHO CCC1(N2CCC2)CC[NH2+]CC1 536953631 352191958 /nfs/dbraw/zinc/19/19/58/352191958.db2.gz IAYWDMRAEZRGIB-UHFFFAOYSA-N 1 3 168.284 1.224 50 0 ADAAHO CN(C)Cc1ccc(C(N)=[NH2+])cc1 19429745 371627244 /nfs/dbraw/zinc/62/72/44/371627244.db2.gz CUUIWVMCERIQKI-UHFFFAOYSA-N 1 3 177.251 1.032 50 0 in-vitro ADAAHO CC[NH+](CC)[C@H]1CCCNCC1 82666594 375368262 /nfs/dbraw/zinc/36/82/62/375368262.db2.gz DNUNNDNXLGZGDL-JTQLQIEISA-N 1 3 170.300 1.470 50 0 ADAAHO CC[NH+](CC)[C@@H]1CCCNCC1 82666593 375368555 /nfs/dbraw/zinc/36/85/55/375368555.db2.gz DNUNNDNXLGZGDL-SNVBAGLBSA-N 1 3 170.300 1.470 50 0 ADAAHO C[C@H]([C@@H]1CC[NH2+]C1)N1CCCC1 238481334 375428591 /nfs/dbraw/zinc/42/85/91/375428591.db2.gz YJFKQBKLZOOPFI-NXEZZACHSA-N 1 3 168.284 1.080 50 0 ADAAHO C[C@H]([C@@H]1CC[NH2+]C1)N1CCCCC1 238481347 375428754 /nfs/dbraw/zinc/42/87/54/375428754.db2.gz WFUPRVZMJKEGBE-GHMZBOCLSA-N 1 3 182.311 1.470 50 0 ADAAHO C[N@H+](C[C@H]1CCCNC1)CC(C)(C)C 45074017 409365583 /nfs/dbraw/zinc/36/55/83/409365583.db2.gz OBUVEGHBESPDDL-NSHDSACASA-N 1 3 198.354 1.964 50 0 ADAAHO C[N@@H+](C[C@H]1CCCNC1)CC(C)(C)C 45074017 409365589 /nfs/dbraw/zinc/36/55/89/409365589.db2.gz OBUVEGHBESPDDL-NSHDSACASA-N 1 3 198.354 1.964 50 0 ADAAHO CN(C[C@H]1CCC[NH2+]C1)CC(C)(C)C 45074017 409365591 /nfs/dbraw/zinc/36/55/91/409365591.db2.gz OBUVEGHBESPDDL-NSHDSACASA-N 1 3 198.354 1.964 50 0 ADAAHO C[N@@H+](C[C@@H]1CCCNC1)CC(C)(C)C 45074016 409366833 /nfs/dbraw/zinc/36/68/33/409366833.db2.gz OBUVEGHBESPDDL-LLVKDONJSA-N 1 3 198.354 1.964 50 0 ADAAHO C[N@H+](C[C@@H]1CCCNC1)CC(C)(C)C 45074016 409366828 /nfs/dbraw/zinc/36/68/28/409366828.db2.gz OBUVEGHBESPDDL-LLVKDONJSA-N 1 3 198.354 1.964 50 0 ADAAHO CN(C[C@@H]1CCC[NH2+]C1)CC(C)(C)C 45074016 409366836 /nfs/dbraw/zinc/36/68/36/409366836.db2.gz OBUVEGHBESPDDL-LLVKDONJSA-N 1 3 198.354 1.964 50 0 ADAAHO N[C@@H]1CC[NH2+][C@H](C2CCCCC2)C1 107129072 573366642 /nfs/dbraw/zinc/36/66/42/573366642.db2.gz GJWBPFSNANHKHK-MNOVXSKESA-N 1 3 182.311 1.646 50 0 ADAAHO [NH3+][C@@H]1CCN[C@H](C2CCCCC2)C1 107129072 573366647 /nfs/dbraw/zinc/36/66/47/573366647.db2.gz GJWBPFSNANHKHK-MNOVXSKESA-N 1 3 182.311 1.646 50 0 ADAAHO Cc1cc(N2CCNCC2)cc(C)[nH+]1 95192349 525082425 /nfs/dbraw/zinc/08/24/25/525082425.db2.gz BCANMDDAARPKKQ-UHFFFAOYSA-N 1 3 191.278 1.108 50 0 in-vitro ADAAHO NC[C@@H]1CCC[NH2+][C@@H]1C1CCCCC1 238560229 1224237329 /nfs/dbraw/zinc/23/73/29/1224237329.db2.gz PXVOUTKVNMCHRN-NWDGAFQWSA-N 1 3 196.338 1.894 50 0 ADAAHO Cc1c[nH+]cc(C)c1N1CCNCC1 82389216 526185598 /nfs/dbraw/zinc/18/55/98/526185598.db2.gz FQSHCYOLEIVSHX-UHFFFAOYSA-N 1 3 191.278 1.108 50 0 ADAAHO