smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](CC[NH3+])CCCC(=O)[O-] 82505246 582536481 /nfs/dbraw/zinc/53/64/81/582536481.db2.gz JQFHBTAOZWRSLA-UHFFFAOYSA-N 1 1 160.217 -0.258 50 0 ABAAMO C[N@@H+](CC[NH3+])CCCC(=O)[O-] 82505246 582536482 /nfs/dbraw/zinc/53/64/82/582536482.db2.gz JQFHBTAOZWRSLA-UHFFFAOYSA-N 1 1 160.217 -0.258 50 0 ABAAMO C[C@H](O)C[N@@H+](C)[C@@H](C)CO 124540980 490030942 /nfs/dbraw/zinc/03/09/42/490030942.db2.gz BSMNFSOFRLILHX-BQBZGAKWSA-N 1 1 147.218 -0.320 50 0 ABAAMO C[C@@H](CO)[N@H+](C)C[C@@H](C)O 124541167 490031095 /nfs/dbraw/zinc/03/10/95/490031095.db2.gz BSMNFSOFRLILHX-NKWVEPMBSA-N 1 1 147.218 -0.320 50 0 ABAAMO [NH3+][C@@H](c1nccs1)C1(O)COC1 958528383 698190164 /nfs/dbraw/zinc/19/01/64/698190164.db2.gz QOUBEQXVHNEOCI-YFKPBYRVSA-N 1 1 186.236 -0.096 50 0 ABAAMO [NH3+][C@H](c1nccs1)C1(O)COC1 958528381 698190442 /nfs/dbraw/zinc/19/04/42/698190442.db2.gz QOUBEQXVHNEOCI-RXMQYKEDSA-N 1 1 186.236 -0.096 50 0 ABAAMO Nc1[nH+]cnc(N2CCOCC2)c1N 238081 132178367 /nfs/dbraw/zinc/17/83/67/132178367.db2.gz CSTASUYICDQHEG-UHFFFAOYSA-N 1 1 195.226 -0.522 50 0 ABAAMO Nc1nc[nH+]c(N2CCOCC2)c1N 238081 132178370 /nfs/dbraw/zinc/17/83/70/132178370.db2.gz CSTASUYICDQHEG-UHFFFAOYSA-N 1 1 195.226 -0.522 50 0 ABAAMO Nc1nc(N2CCOCC2)cc[nH+]1 6584942 132181269 /nfs/dbraw/zinc/18/12/69/132181269.db2.gz UMUSFEOPXQLLAG-UHFFFAOYSA-N 1 1 180.211 -0.105 50 0 in-vitro ABAAMO Cc1cc(N2CC[NH2+]CC2)nc(N)n1 15418419 132183954 /nfs/dbraw/zinc/18/39/54/132183954.db2.gz JVBXKKVXYCSITR-UHFFFAOYSA-N 1 1 193.254 -0.223 50 0 in-vitro ABAAMO Nc1ccc(N2CCNC(=O)C2)c[nH+]1 19868185 132184930 /nfs/dbraw/zinc/18/49/30/132184930.db2.gz LOPKOFPQJWLVOK-UHFFFAOYSA-N 1 1 192.222 -0.400 50 0 in-vitro ABAAMO Nc1ccc[nH+]c1N1CCNC(=O)C1 20285729 132185677 /nfs/dbraw/zinc/18/56/77/132185677.db2.gz CJXOFPWQCZWCNV-UHFFFAOYSA-N 1 1 192.222 -0.400 50 0 in-vitro ABAAMO Nc1cc(N2CCOCC2)nc[nH+]1 39641292 132190324 /nfs/dbraw/zinc/19/03/24/132190324.db2.gz XQOJWZMBGGYWCA-UHFFFAOYSA-N 1 1 180.211 -0.105 50 0 in-vitro ABAAMO C[NH+]1CCN(c2nccc(N)n2)CC1 40448423 132190342 /nfs/dbraw/zinc/19/03/42/132190342.db2.gz KLIWECWTESIKAP-UHFFFAOYSA-N 1 1 193.254 -0.189 50 0 in-vitro ABAAMO Nc1cc[nH+]c(N2CCOCC2)n1 44263639 132191220 /nfs/dbraw/zinc/19/12/20/132191220.db2.gz GDOXYFGOHDJZOD-UHFFFAOYSA-N 1 1 180.211 -0.105 50 0 in-vitro ABAAMO C[C@H](O)C[N@H+](CCO)C[C@@H](C)O 393563 342936695 /nfs/dbraw/zinc/93/66/95/342936695.db2.gz HHKUQCFQGCCLGA-OCAPTIKFSA-N 1 1 177.244 -0.958 50 0 ABAAMO Cc1cc(Nn2cnnc2)nc(N)[nH+]1 4311851 342990417 /nfs/dbraw/zinc/99/04/17/342990417.db2.gz UEVMFANOVNHKEZ-UHFFFAOYSA-N 1 1 191.198 -0.166 50 0 ABAAMO Cc1nnc(C[NH3+])o1 11585582 343023013 /nfs/dbraw/zinc/02/30/13/343023013.db2.gz XCCHRWGNGFXIPS-UHFFFAOYSA-N 1 1 113.120 -0.163 50 0 in-vitro ABAAMO C[NH+]1CCNCC1 19230108 343051941 /nfs/dbraw/zinc/05/19/41/343051941.db2.gz PVOAHINGSUIXLS-UHFFFAOYSA-N 1 1 100.165 -0.479 50 0 in-vitro ABAAMO C[NH2+]CCCNCCOC 19736997 343060029 /nfs/dbraw/zinc/06/00/29/343060029.db2.gz SKCXLSWESJGFLU-UHFFFAOYSA-N 1 1 146.234 -0.168 50 0 ABAAMO C[N@@H+]1CCNC[C@@H](CO)C1 20442412 343073578 /nfs/dbraw/zinc/07/35/78/343073578.db2.gz CUIRRVACBQLGDI-SSDOTTSWSA-N 1 1 144.218 -0.870 50 0 ABAAMO C[N@H+]1CCNC[C@@H](CO)C1 20442412 343073579 /nfs/dbraw/zinc/07/35/79/343073579.db2.gz CUIRRVACBQLGDI-SSDOTTSWSA-N 1 1 144.218 -0.870 50 0 ABAAMO CC[C@@H]1C[NH2+]CCN1 21953237 343075948 /nfs/dbraw/zinc/07/59/48/343075948.db2.gz DXOHZOPKNFZZAD-ZCFIWIBFSA-N 1 1 114.192 -0.042 50 0 in-vitro ABAAMO CN1CC[N@@H+](C)[C@H](CO)C1 22035354 343078436 /nfs/dbraw/zinc/07/84/36/343078436.db2.gz ZEHZRJZZIYNPKU-ZETCQYMHSA-N 1 1 144.218 -0.776 50 0 in-vitro ABAAMO CN1CC[N@H+](C)C[C@H]1CO 22035354 343078437 /nfs/dbraw/zinc/07/84/37/343078437.db2.gz ZEHZRJZZIYNPKU-ZETCQYMHSA-N 1 1 144.218 -0.776 50 0 in-vitro ABAAMO CN1CC[N@@H+](C)C[C@H]1CO 22035354 343078438 /nfs/dbraw/zinc/07/84/38/343078438.db2.gz ZEHZRJZZIYNPKU-ZETCQYMHSA-N 1 1 144.218 -0.776 50 0 in-vitro ABAAMO C[C@H]1C[N@H+](CCO)[C@H](C)CN1 22584214 343081940 /nfs/dbraw/zinc/08/19/40/343081940.db2.gz DEMJSCKEDLLJBK-JGVFFNPUSA-N 1 1 158.245 -0.339 50 0 in-vitro ABAAMO C[C@H]1C[N@@H+](CCO)[C@H](C)CN1 22584214 343081941 /nfs/dbraw/zinc/08/19/41/343081941.db2.gz DEMJSCKEDLLJBK-JGVFFNPUSA-N 1 1 158.245 -0.339 50 0 in-vitro ABAAMO C[NH2+]CCN1CCN(C)CC1 23093809 343083396 /nfs/dbraw/zinc/08/33/96/343083396.db2.gz LZEBHQQBLHMJOG-UHFFFAOYSA-N 1 1 157.261 -0.547 50 0 in-vitro ABAAMO CC1(C)CNCC[NH2+]1 23292456 343083403 /nfs/dbraw/zinc/08/34/03/343083403.db2.gz PIPWSBOFSUJCCO-UHFFFAOYSA-N 1 1 114.192 -0.042 50 0 in-vitro ABAAMO CN(C)CC[N@H+](C)CCCO 32194778 343100650 /nfs/dbraw/zinc/10/06/50/343100650.db2.gz PPFDEALFRXNPFV-UHFFFAOYSA-N 1 1 160.261 -0.138 50 0 in-vitro ABAAMO CN(C)CC[N@@H+](C)CCCO 32194778 343100651 /nfs/dbraw/zinc/10/06/51/343100651.db2.gz PPFDEALFRXNPFV-UHFFFAOYSA-N 1 1 160.261 -0.138 50 0 in-vitro ABAAMO C[C@H]1C[N@H+](C)C[C@@H]1N 34191360 343113226 /nfs/dbraw/zinc/11/32/26/343113226.db2.gz QWUYUMSIOXRISF-WDSKDSINSA-N 1 1 114.192 -0.105 50 0 in-vitro ABAAMO C[C@H]1C[N@@H+](C)C[C@@H]1N 34191360 343113228 /nfs/dbraw/zinc/11/32/28/343113228.db2.gz QWUYUMSIOXRISF-WDSKDSINSA-N 1 1 114.192 -0.105 50 0 in-vitro ABAAMO C[C@]1(CN)CC[NH2+]C1 34255585 343114888 /nfs/dbraw/zinc/11/48/88/343114888.db2.gz APRDXQSALZYCME-ZCFIWIBFSA-N 1 1 114.192 -0.055 50 0 in-vitro ABAAMO C[N@H+]1CCC[C@@H]1C(N)=O 34256744 343114906 /nfs/dbraw/zinc/11/49/06/343114906.db2.gz IGERQMDMYFFQLC-RXMQYKEDSA-N 1 1 128.175 -0.434 50 0 in-vitro ABAAMO C[N@H+]1CCC[C@H]1C(N)=O 34256746 343114941 /nfs/dbraw/zinc/11/49/41/343114941.db2.gz IGERQMDMYFFQLC-YFKPBYRVSA-N 1 1 128.175 -0.434 50 0 in-vitro ABAAMO CN(C)C[C@]1(O)CC[NH2+]C1 34321171 343116390 /nfs/dbraw/zinc/11/63/90/343116390.db2.gz WWPGEZLKLDDXQP-ZETCQYMHSA-N 1 1 144.218 -0.728 50 0 in-vitro ABAAMO CN(C)C[C@@]1(O)CC[NH2+]C1 34321172 343116416 /nfs/dbraw/zinc/11/64/16/343116416.db2.gz WWPGEZLKLDDXQP-SSDOTTSWSA-N 1 1 144.218 -0.728 50 0 in-vitro ABAAMO CN1CCN(C[C@H]2C[NH2+]CCO2)CC1 34332154 343116764 /nfs/dbraw/zinc/11/67/64/343116764.db2.gz LVJJADOJEHOLEI-SNVBAGLBSA-N 1 1 199.298 -0.778 50 0 in-vitro ABAAMO CC[C@H](O)C[NH+]1CCNCC1 34273710 343115387 /nfs/dbraw/zinc/11/53/87/343115387.db2.gz QFHKAHRMNXZOAS-QMMMGPOBSA-N 1 1 158.245 -0.338 50 0 in-vitro ABAAMO CC[C@@H](O)C[NH+]1CCNCC1 34273711 343115391 /nfs/dbraw/zinc/11/53/91/343115391.db2.gz QFHKAHRMNXZOAS-MRVPVSSYSA-N 1 1 158.245 -0.338 50 0 in-vitro ABAAMO C[C@H]1C[N@@H+](CCO)CCO1 35649767 343135526 /nfs/dbraw/zinc/13/55/26/343135526.db2.gz GDDKYIPATVFEOJ-ZETCQYMHSA-N 1 1 145.202 -0.301 50 0 in-vitro ABAAMO CN(C)C(=O)[C@H]1CCCN1CCC[NH3+] 36128561 343140596 /nfs/dbraw/zinc/14/05/96/343140596.db2.gz UPEMQWKACLUGAK-SECBINFHSA-N 1 1 199.298 -0.112 50 0 ABAAMO C[N@H+]1CCc2nc(N)[nH]c(=O)c2C1 49474141 343275786 /nfs/dbraw/zinc/27/57/86/343275786.db2.gz MAXFQSGEUNVUJP-UHFFFAOYSA-N 1 1 180.211 -0.660 50 0 ABAAMO C1CC1N1CCN(C2C[NH2+]C2)CC1 54931486 343331472 /nfs/dbraw/zinc/33/14/72/343331472.db2.gz TXUQHVQEEUBDEE-UHFFFAOYSA-N 1 1 181.283 -0.262 50 0 ABAAMO CN(C)C[C@@H]1C[NH2+]CCOC1 54956972 343332149 /nfs/dbraw/zinc/33/21/49/343332149.db2.gz MJCLSQRYBITXKF-QMMMGPOBSA-N 1 1 158.245 -0.216 50 0 ABAAMO COC(=O)[C@]1([NH3+])CCCOC1 70016036 343466597 /nfs/dbraw/zinc/46/65/97/343466597.db2.gz RJIKNLGXPWRDKF-ZETCQYMHSA-N 1 1 159.185 -0.333 50 0 ABAAMO CN(C)C(=O)[C@H]1CSC[NH2+]1 90225604 343675157 /nfs/dbraw/zinc/67/51/57/343675157.db2.gz MBLLFHXZSVVLOB-RXMQYKEDSA-N 1 1 160.242 -0.263 50 0 in-vitro ABAAMO CNC(=O)c1cnn2c1C[NH2+]CC2 90411020 343675193 /nfs/dbraw/zinc/67/51/93/343675193.db2.gz LEVWIZUVLBWGTP-UHFFFAOYSA-N 1 1 180.211 -0.654 50 0 ABAAMO CN(C)C(=O)[C@@H]1CSC[NH2+]1 90225603 343675196 /nfs/dbraw/zinc/67/51/96/343675196.db2.gz MBLLFHXZSVVLOB-YFKPBYRVSA-N 1 1 160.242 -0.263 50 0 in-vitro ABAAMO C[N@@H+]1CCC[C@H]1C(=O)N1CCNCC1 95367908 343683888 /nfs/dbraw/zinc/68/38/88/343683888.db2.gz AMYCICQYTOATBX-VIFPVBQESA-N 1 1 197.282 -0.488 50 0 ABAAMO C[N@H+]1CCC[C@H]1C(=O)N1CCNCC1 95367908 343683889 /nfs/dbraw/zinc/68/38/89/343683889.db2.gz AMYCICQYTOATBX-VIFPVBQESA-N 1 1 197.282 -0.488 50 0 ABAAMO C[N@@H+]1CCC[C@@H]1C(=O)N1CCNCC1 95367907 343683895 /nfs/dbraw/zinc/68/38/95/343683895.db2.gz AMYCICQYTOATBX-SECBINFHSA-N 1 1 197.282 -0.488 50 0 ABAAMO C[N@H+]1CCC[C@@H]1C(=O)N1CCNCC1 95367907 343683896 /nfs/dbraw/zinc/68/38/96/343683896.db2.gz AMYCICQYTOATBX-SECBINFHSA-N 1 1 197.282 -0.488 50 0 ABAAMO C1C[NH+](C[C@@H]2CCOC2)CCN1 34140331 166095923 /nfs/dbraw/zinc/09/59/23/166095923.db2.gz BSWVSDVQRSJADG-VIFPVBQESA-N 1 1 170.256 -0.072 50 0 ABAAMO C1C[NH+](C[C@H]2CCOC2)CCN1 34140332 166096048 /nfs/dbraw/zinc/09/60/48/166096048.db2.gz BSWVSDVQRSJADG-SECBINFHSA-N 1 1 170.256 -0.072 50 0 ABAAMO C1C[NH2+][C@H]2CN[C@H]2C1 95635519 166098228 /nfs/dbraw/zinc/09/82/28/166098228.db2.gz KNLOUXALILBKPY-WDSKDSINSA-N 1 1 112.176 -0.290 50 0 ABAAMO C1C[NH2+][C@@H]2CN[C@@H]2C1 95635516 166098567 /nfs/dbraw/zinc/09/85/67/166098567.db2.gz KNLOUXALILBKPY-PHDIDXHHSA-N 1 1 112.176 -0.290 50 0 ABAAMO C1C[NH2+][C@@H]2CN[C@H]2C1 95635517 166098778 /nfs/dbraw/zinc/09/87/78/166098778.db2.gz KNLOUXALILBKPY-NTSWFWBYSA-N 1 1 112.176 -0.290 50 0 ABAAMO C1C[NH2+][C@H]2CN[C@@H]2C1 95635518 166098782 /nfs/dbraw/zinc/09/87/82/166098782.db2.gz KNLOUXALILBKPY-RITPCOANSA-N 1 1 112.176 -0.290 50 0 ABAAMO C1NCC12C[NH2+]C2 32914872 166110121 /nfs/dbraw/zinc/11/01/21/166110121.db2.gz UDSAJFSYJMHNFI-UHFFFAOYSA-N 1 1 98.149 -0.821 50 0 in-vitro ABAAMO C1O[C@@H]2[C@H]3CO[C@@H]2[C@@H]1[NH2+]3 83255354 166110924 /nfs/dbraw/zinc/11/09/24/166110924.db2.gz FUQYLHVWIQEPRG-KVTDHHQDSA-N 1 1 127.143 -0.876 50 0 ABAAMO C=CC(=O)N1CC[NH+](C)CC1 34140449 166153902 /nfs/dbraw/zinc/15/39/02/166153902.db2.gz YVNNRQCAABDUMX-UHFFFAOYSA-N 1 1 154.213 -0.054 50 0 in-vitro ABAAMO CC(=O)C[N@H+](C)CCO 19092813 166244659 /nfs/dbraw/zinc/24/46/59/166244659.db2.gz GRTIEUQWLHMBFD-UHFFFAOYSA-N 1 1 131.175 -0.501 50 0 in-vitro ABAAMO CC(=O)C[N@@H+](C)CCO 19092813 166244661 /nfs/dbraw/zinc/24/46/61/166244661.db2.gz GRTIEUQWLHMBFD-UHFFFAOYSA-N 1 1 131.175 -0.501 50 0 in-vitro ABAAMO CC(=O)N(C)[C@@H]1[C@@H]2C[N@@H+]3CC[C@@H](O2)[C@@H]13 20111820 166251169 /nfs/dbraw/zinc/25/11/69/166251169.db2.gz YIZSKLHCDNIMHK-RGOKHQFPSA-N 1 1 196.250 -0.311 50 0 biogenic ABAAMO CC(=O)N(C)[C@@H]1[C@@H]2C[N@H+]3CC[C@@H](O2)[C@@H]13 20111820 166251170 /nfs/dbraw/zinc/25/11/70/166251170.db2.gz YIZSKLHCDNIMHK-RGOKHQFPSA-N 1 1 196.250 -0.311 50 0 biogenic ABAAMO CC(=O)N1CC(c2nc(C[NH3+])no2)C1 169676241 166256924 /nfs/dbraw/zinc/25/69/24/166256924.db2.gz KKNCZTUEQDYLFI-UHFFFAOYSA-N 1 1 196.210 -0.526 50 0 ABAAMO CC(=O)N1CC[NH+](C)CC1 20174575 166261712 /nfs/dbraw/zinc/26/17/12/166261712.db2.gz YSDBJKNOEWSFGA-UHFFFAOYSA-N 1 1 142.202 -0.220 50 0 in-vitro ABAAMO CC(=O)N1CC[NH+](CCO)CC1 20356070 166262099 /nfs/dbraw/zinc/26/20/99/166262099.db2.gz MRGOMLFEVPNISR-UHFFFAOYSA-N 1 1 172.228 -0.857 50 0 in-vitro ABAAMO CC(=O)NCCC[NH+]1CCOCC1 19868626 166272938 /nfs/dbraw/zinc/27/29/38/166272938.db2.gz QGIILGSIXGPYBP-UHFFFAOYSA-N 1 1 186.255 -0.155 50 0 ABAAMO CC(=O)[C@@H]([NH3+])Cc1c[nH]cn1 3650070 166297696 /nfs/dbraw/zinc/29/76/96/166297696.db2.gz BLKFEXKSMJLHDD-ZETCQYMHSA-N 1 1 153.185 -0.132 50 0 ABAAMO CC(=O)[C@H]([NH3+])Cc1c[nH]cn1 3650068 166308654 /nfs/dbraw/zinc/30/86/54/166308654.db2.gz BLKFEXKSMJLHDD-SSDOTTSWSA-N 1 1 153.185 -0.132 50 0 ABAAMO CC(C)(C)OC(=O)NC(CN)C[NH3+] 38220784 166367794 /nfs/dbraw/zinc/36/77/94/166367794.db2.gz FFCXTFAZMDAIIX-UHFFFAOYSA-N 1 1 189.259 -0.203 50 0 in-vitro ABAAMO CC(C)(C)OC(=O)[C@H]([NH3+])CO 34174686 166370929 /nfs/dbraw/zinc/37/09/29/166370929.db2.gz XHWXHVOIWMNRLH-RXMQYKEDSA-N 1 1 161.201 -0.352 50 0 in-vitro ABAAMO CC(C)(C)OC(=O)NC[C@H]([NH3+])CN 39091113 166371328 /nfs/dbraw/zinc/37/13/28/166371328.db2.gz QVPSOVQERIPRMD-ZCFIWIBFSA-N 1 1 189.259 -0.203 50 0 in-vitro ABAAMO CC(C)(C)OC(=O)NC[C@@H]([NH3+])CN 39091114 166371610 /nfs/dbraw/zinc/37/16/10/166371610.db2.gz QVPSOVQERIPRMD-LURJTMIESA-N 1 1 189.259 -0.203 50 0 in-vitro ABAAMO CC(C)(C)OC(=O)[C@@H]([NH3+])CO 34174687 166371649 /nfs/dbraw/zinc/37/16/49/166371649.db2.gz XHWXHVOIWMNRLH-YFKPBYRVSA-N 1 1 161.201 -0.352 50 0 in-vitro ABAAMO CC(C)(CN)[NH2+]CCO 39942773 166393881 /nfs/dbraw/zinc/39/38/81/166393881.db2.gz KMHJOYUPTXROKZ-UHFFFAOYSA-N 1 1 132.207 -0.694 50 0 ABAAMO CC(C)(CO)[NH+]1CCNCC1 38120554 166396398 /nfs/dbraw/zinc/39/63/98/166396398.db2.gz PZCAATRCZPVQPA-UHFFFAOYSA-N 1 1 158.245 -0.338 50 0 ABAAMO CCCOC(=O)C[NH3+] 35193830 167010068 /nfs/dbraw/zinc/01/00/68/167010068.db2.gz XNOLRFVMWOSFSK-UHFFFAOYSA-N 1 1 117.148 -0.102 50 0 in-vitro ABAAMO CCCS(=O)(=O)N1CC[NH2+]CC1 5027537 167021567 /nfs/dbraw/zinc/02/15/67/167021567.db2.gz LDGHUIONHQHEGM-UHFFFAOYSA-N 1 1 192.284 -0.369 50 0 in-vitro ABAAMO CCC[C@@H]1[NH2+]CCNC1=O 51924984 167054881 /nfs/dbraw/zinc/05/48/81/167054881.db2.gz XEYKZRANLMUCSI-LURJTMIESA-N 1 1 142.202 -0.126 50 0 in-vitro ABAAMO CCC[C@H]1[NH2+]CCNC1=O 51924982 167089994 /nfs/dbraw/zinc/08/99/94/167089994.db2.gz XEYKZRANLMUCSI-ZCFIWIBFSA-N 1 1 142.202 -0.126 50 0 in-vitro ABAAMO CC[N@@H+](C)CCO 2035731 167139271 /nfs/dbraw/zinc/13/92/71/167139271.db2.gz UWKDZWSATBBGBN-UHFFFAOYSA-N 1 1 103.165 -0.070 50 0 in-vitro ABAAMO CC[N@H+](C)CCN 34328145 167142505 /nfs/dbraw/zinc/14/25/05/167142505.db2.gz ZALYCGKBKHHGAF-UHFFFAOYSA-N 1 1 102.181 -0.103 50 0 in-vitro ABAAMO CC[N@@H+](C)CCN 34328145 167142508 /nfs/dbraw/zinc/14/25/08/167142508.db2.gz ZALYCGKBKHHGAF-UHFFFAOYSA-N 1 1 102.181 -0.103 50 0 in-vitro ABAAMO CC[N@@H+](CC(=O)NC(=O)NC)C1CC1 36396654 167154619 /nfs/dbraw/zinc/15/46/19/167154619.db2.gz ATWXFJSKLOIUTR-UHFFFAOYSA-N 1 1 199.254 -0.074 50 0 ABAAMO CC[N@@H+](CC(=O)NC(N)=O)C1CC1 32804117 167155275 /nfs/dbraw/zinc/15/52/75/167155275.db2.gz OLSPYKLXHMTSGK-UHFFFAOYSA-N 1 1 185.227 -0.334 50 0 ABAAMO CCN(CC)CCNC1=[NH+]CCN1 1665441 167164995 /nfs/dbraw/zinc/16/49/95/167164995.db2.gz RHSNJLANECECPO-UHFFFAOYSA-N 1 1 184.287 -0.123 50 0 ABAAMO CCN(CC)CCNC(N)=[NH2+] 1614495 167165731 /nfs/dbraw/zinc/16/57/31/167165731.db2.gz QFRWGXWELVGRFZ-UHFFFAOYSA-N 1 1 158.249 -0.189 50 0 in-vitro ABAAMO CCN(CC)c1nc(N)nc(N)[nH+]1 1869706 167177783 /nfs/dbraw/zinc/17/77/83/167177783.db2.gz LLOVZIWCKUWRTA-UHFFFAOYSA-N 1 1 182.231 -0.118 50 0 in-vitro ABAAMO CC[N@H+](CCN)CCCO 43444097 167184948 /nfs/dbraw/zinc/18/49/48/167184948.db2.gz MVXIFLIJBDMYCK-UHFFFAOYSA-N 1 1 146.234 -0.351 50 0 in-vitro ABAAMO CC[N@@H+](CCN)CCCO 43444097 167184950 /nfs/dbraw/zinc/18/49/50/167184950.db2.gz MVXIFLIJBDMYCK-UHFFFAOYSA-N 1 1 146.234 -0.351 50 0 in-vitro ABAAMO CCN1CC(C[NH3+])C1 84988046 167198751 /nfs/dbraw/zinc/19/87/51/167198751.db2.gz JEPWLORERBTIOD-UHFFFAOYSA-N 1 1 114.192 -0.103 50 0 ABAAMO CCN1CCN(CC(N)=[NH2+])CC1 100628205 167211085 /nfs/dbraw/zinc/21/10/85/167211085.db2.gz CATWIKPVOSMRHS-UHFFFAOYSA-N 1 1 170.260 -0.440 50 0 ABAAMO CCN1CC[NH2+]CC1=O 15015287 167211366 /nfs/dbraw/zinc/21/13/66/167211366.db2.gz SCGAVZGSIVHGPP-UHFFFAOYSA-N 1 1 128.175 -0.562 50 0 ABAAMO CC[N@@H+]1CCN[C@H](CCO)C1 205362014 167211389 /nfs/dbraw/zinc/21/13/89/167211389.db2.gz XIWONLVSQDWFRB-MRVPVSSYSA-N 1 1 158.245 -0.338 50 0 ABAAMO CC[N@H+]1CCN[C@H](CCO)C1 205362014 167211393 /nfs/dbraw/zinc/21/13/93/167211393.db2.gz XIWONLVSQDWFRB-MRVPVSSYSA-N 1 1 158.245 -0.338 50 0 ABAAMO CCN1CCN([C@@H](C)C[NH3+])CC1 19794311 167211494 /nfs/dbraw/zinc/21/14/94/167211494.db2.gz CMCWUFRQQNSYGL-VIFPVBQESA-N 1 1 171.288 -0.029 50 0 in-vitro ABAAMO CCN1CCN(C2C[NH2+]C2)CC1 54931390 167211930 /nfs/dbraw/zinc/21/19/30/167211930.db2.gz GFDHXJSILDAMHC-UHFFFAOYSA-N 1 1 169.272 -0.404 50 0 ABAAMO CC[NH+]1CCN(c2n[nH]c(N)n2)CC1 83141734 167212043 /nfs/dbraw/zinc/21/20/43/167212043.db2.gz SAMZQBGUFKVIOK-UHFFFAOYSA-N 1 1 196.258 -0.471 50 0 ABAAMO CCN1CC[NH2+][C@H](C)C1=O 15015305 167212248 /nfs/dbraw/zinc/21/22/48/167212248.db2.gz NRCNPVKYFGMVNY-ZCFIWIBFSA-N 1 1 142.202 -0.173 50 0 in-vitro ABAAMO CCN1CC[NH2+][C@@H](C)C1=O 15015304 167212577 /nfs/dbraw/zinc/21/25/77/167212577.db2.gz NRCNPVKYFGMVNY-LURJTMIESA-N 1 1 142.202 -0.173 50 0 in-vitro ABAAMO CC[NH+]1CCNCC1 19230111 167213591 /nfs/dbraw/zinc/21/35/91/167213591.db2.gz WGCYRFWNGRMRJA-UHFFFAOYSA-N 1 1 114.192 -0.089 50 0 in-vitro ABAAMO CCN1CC[NH+](CCO)CC1 19785886 167213998 /nfs/dbraw/zinc/21/39/98/167213998.db2.gz HYSZWUPCSXTPSX-UHFFFAOYSA-N 1 1 158.245 -0.384 50 0 in-vitro ABAAMO CCN1CCN([C@@H]2CC[NH2+]C2)CC1 31994378 167214474 /nfs/dbraw/zinc/21/44/74/167214474.db2.gz KPGLIJOIARXQSZ-SNVBAGLBSA-N 1 1 183.299 -0.014 50 0 ABAAMO CC[N@@H+]1CCNC(=O)C1 39077681 167214737 /nfs/dbraw/zinc/21/47/37/167214737.db2.gz PEOVTXAOQZOBEY-UHFFFAOYSA-N 1 1 128.175 -0.562 50 0 in-vitro ABAAMO CC[N@H+]1CCNC(=O)C1 39077681 167214738 /nfs/dbraw/zinc/21/47/38/167214738.db2.gz PEOVTXAOQZOBEY-UHFFFAOYSA-N 1 1 128.175 -0.562 50 0 in-vitro ABAAMO CCN1CCN([C@H](C)C[NH3+])CC1 19794312 167214946 /nfs/dbraw/zinc/21/49/46/167214946.db2.gz CMCWUFRQQNSYGL-SECBINFHSA-N 1 1 171.288 -0.029 50 0 in-vitro ABAAMO CC[N@@H+]1CCN[C@@H](CCO)C1 205362028 167215176 /nfs/dbraw/zinc/21/51/76/167215176.db2.gz XIWONLVSQDWFRB-QMMMGPOBSA-N 1 1 158.245 -0.338 50 0 ABAAMO CC[N@H+]1CCN[C@@H](CCO)C1 205362028 167215180 /nfs/dbraw/zinc/21/51/80/167215180.db2.gz XIWONLVSQDWFRB-QMMMGPOBSA-N 1 1 158.245 -0.338 50 0 ABAAMO CCN1CCN([C@H]2CC[NH2+]C2)CC1 31994380 167215351 /nfs/dbraw/zinc/21/53/51/167215351.db2.gz KPGLIJOIARXQSZ-JTQLQIEISA-N 1 1 183.299 -0.014 50 0 ABAAMO CC[N@@H+]1C[C@H](N)[C@@H](OC)C1 33414629 167226269 /nfs/dbraw/zinc/22/62/69/167226269.db2.gz CRPGYVVKMKSHJT-BQBZGAKWSA-N 1 1 144.218 -0.336 50 0 ABAAMO CC[N@H+]1C[C@H](N)[C@@H](OC)C1 33414629 167226273 /nfs/dbraw/zinc/22/62/73/167226273.db2.gz CRPGYVVKMKSHJT-BQBZGAKWSA-N 1 1 144.218 -0.336 50 0 ABAAMO CCN1C[C@@H](C)[NH2+]CC1=O 35270126 167228327 /nfs/dbraw/zinc/22/83/27/167228327.db2.gz HKAYDMPIWDDERB-ZCFIWIBFSA-N 1 1 142.202 -0.173 50 0 in-vitro ABAAMO CCN1C[C@H](C)[NH2+]CC1=O 35270124 167228555 /nfs/dbraw/zinc/22/85/55/167228555.db2.gz HKAYDMPIWDDERB-LURJTMIESA-N 1 1 142.202 -0.173 50 0 ABAAMO CCNC(=O)CC[C@H]([NH3+])C(=O)OC 97756751 167232988 /nfs/dbraw/zinc/23/29/88/167232988.db2.gz XXRWOHCDMHWPHM-LURJTMIESA-N 1 1 188.227 -0.597 50 0 ABAAMO CCNC(=O)CCN1CC[NH+](C)CC1 223246912 167235171 /nfs/dbraw/zinc/23/51/71/167235171.db2.gz JXKMFFMZWHDOIZ-UHFFFAOYSA-N 1 1 199.298 -0.240 50 0 ABAAMO CC[NH2+]C1CNC1 38541478 167258052 /nfs/dbraw/zinc/25/80/52/167258052.db2.gz QLBGCEBVDMZPPN-UHFFFAOYSA-N 1 1 100.165 -0.432 50 0 ABAAMO CC[NH2+]CCN1CCN(C)CC1 23093670 167264538 /nfs/dbraw/zinc/26/45/38/167264538.db2.gz GBJARRZJYPSUAF-UHFFFAOYSA-N 1 1 171.288 -0.157 50 0 ABAAMO CCNCC[NH2+]C 19365686 167265825 /nfs/dbraw/zinc/26/58/25/167265825.db2.gz MXJYVLYENVWKQX-UHFFFAOYSA-N 1 1 102.181 -0.185 50 0 ABAAMO CC[N@H+]1CCC[C@H]1C(N)=O 34539877 167209601 /nfs/dbraw/zinc/20/96/01/167209601.db2.gz LQOASEHNECNLNM-LURJTMIESA-N 1 1 142.202 -0.044 50 0 in-vitro ABAAMO CCOC(=O)C=C(O)C[NH3+] 39391978 167328169 /nfs/dbraw/zinc/32/81/69/167328169.db2.gz DFWADNXPAGGDKQ-UHFFFAOYSA-N 1 1 145.158 -0.533 50 0 ABAAMO CCOC(=O)C[NH3+] 34800260 167334396 /nfs/dbraw/zinc/33/43/96/167334396.db2.gz NTNZTEQNFHNYBC-UHFFFAOYSA-N 1 1 103.121 -0.492 50 0 in-vitro ABAAMO CCOC(=O)CN1CC[NH+](C)CC1 20303915 167334496 /nfs/dbraw/zinc/33/44/96/167334496.db2.gz QETJQVJIERQYIQ-UHFFFAOYSA-N 1 1 186.255 -0.203 50 0 in-vitro ABAAMO CCOC(=O)Cc1noc(C[NH3+])n1 73641139 167340140 /nfs/dbraw/zinc/34/01/40/167340140.db2.gz QNTLWWYRLLEGMG-UHFFFAOYSA-N 1 1 185.183 -0.366 50 0 ABAAMO CCOC(=O)[C@@H](C)[NH3+] 54954747 167346819 /nfs/dbraw/zinc/34/68/19/167346819.db2.gz ROBXZHNBBCHEIQ-SCSAIBSYSA-N 1 1 117.148 -0.103 50 0 in-vitro ABAAMO CCOC(=O)[C@@H]([NH3+])CC(C)=O 168985570 167347187 /nfs/dbraw/zinc/34/71/87/167347187.db2.gz IGWSNQJUXWKSJU-LURJTMIESA-N 1 1 159.185 -0.144 50 0 ABAAMO CCOC(=O)[C@@H]([NH3+])[C@@H](C)O 14983113 167347517 /nfs/dbraw/zinc/34/75/17/167347517.db2.gz JNTDLWHHJMGLGD-UHNVWZDZSA-N 1 1 147.174 -0.742 50 0 ABAAMO CCOC(=O)[C@@H]([NH3+])[C@@H]1CCOC1 37459950 167350656 /nfs/dbraw/zinc/35/06/56/167350656.db2.gz SRJQMYIGTOXOGE-RQJHMYQMSA-N 1 1 173.212 -0.087 50 0 in-vitro ABAAMO CCOC(=O)[C@@H]([NH3+])[C@H]1CCOC1 37459952 167352381 /nfs/dbraw/zinc/35/23/81/167352381.db2.gz SRJQMYIGTOXOGE-BQBZGAKWSA-N 1 1 173.212 -0.087 50 0 in-vitro ABAAMO CCOC(=O)[C@@H]1C[N@H+](C)CCN1C 95496157 167354463 /nfs/dbraw/zinc/35/44/63/167354463.db2.gz RRXUQLWWJFBPKT-QMMMGPOBSA-N 1 1 186.255 -0.205 50 0 in-vitro ABAAMO CCOC(=O)[C@@H]1C[N@@H+](C)CCN1C 95496157 167354466 /nfs/dbraw/zinc/35/44/66/167354466.db2.gz RRXUQLWWJFBPKT-QMMMGPOBSA-N 1 1 186.255 -0.205 50 0 in-vitro ABAAMO CCOC(=O)[C@@H]1C[NH2+]CCO1 20358003 167354882 /nfs/dbraw/zinc/35/48/82/167354882.db2.gz PTWKMUDNOPBYJO-LURJTMIESA-N 1 1 159.185 -0.462 50 0 in-vitro ABAAMO CCOC(=O)[C@H](C)[NH3+] 54954749 167355988 /nfs/dbraw/zinc/35/59/88/167355988.db2.gz ROBXZHNBBCHEIQ-BYPYZUCNSA-N 1 1 117.148 -0.103 50 0 in-vitro ABAAMO CCOC(=O)[C@H]([NH3+])[C@H]1CCOC1 37459951 167358538 /nfs/dbraw/zinc/35/85/38/167358538.db2.gz SRJQMYIGTOXOGE-NKWVEPMBSA-N 1 1 173.212 -0.087 50 0 in-vitro ABAAMO CCOC(=O)[C@H]([NH3+])[C@H](C)O 26515420 167359251 /nfs/dbraw/zinc/35/92/51/167359251.db2.gz JNTDLWHHJMGLGD-CRCLSJGQSA-N 1 1 147.174 -0.742 50 0 ABAAMO CCOC(=O)[C@H]([NH3+])CCOC 52786569 167359647 /nfs/dbraw/zinc/35/96/47/167359647.db2.gz ZMXGJUAWEAKABJ-ZCFIWIBFSA-N 1 1 161.201 -0.087 50 0 in-vitro ABAAMO CCOC(=O)[C@H]([NH3+])[C@@H](C)O 95670854 167359678 /nfs/dbraw/zinc/35/96/78/167359678.db2.gz JNTDLWHHJMGLGD-RFZPGFLSSA-N 1 1 147.174 -0.742 50 0 ABAAMO CCOC(=O)[C@H]([NH3+])[C@@H]1CCOC1 37459949 167359805 /nfs/dbraw/zinc/35/98/05/167359805.db2.gz SRJQMYIGTOXOGE-RNFRBKRXSA-N 1 1 173.212 -0.087 50 0 in-vitro ABAAMO CCOC(=O)[C@H]([NH3+])CC(C)=O 168985488 167360228 /nfs/dbraw/zinc/36/02/28/167360228.db2.gz IGWSNQJUXWKSJU-ZCFIWIBFSA-N 1 1 159.185 -0.144 50 0 ABAAMO CCOC(=O)[C@H]1C[N@H+](C)CCN1C 95496158 167362876 /nfs/dbraw/zinc/36/28/76/167362876.db2.gz RRXUQLWWJFBPKT-MRVPVSSYSA-N 1 1 186.255 -0.205 50 0 in-vitro ABAAMO CCOC(=O)[C@H]1C[N@@H+](C)CCN1C 95496158 167362878 /nfs/dbraw/zinc/36/28/78/167362878.db2.gz RRXUQLWWJFBPKT-MRVPVSSYSA-N 1 1 186.255 -0.205 50 0 in-vitro ABAAMO CCOC(=O)[C@H]1C[N@@H+](C)CCN1 39246627 167363032 /nfs/dbraw/zinc/36/30/32/167363032.db2.gz NJUYOQHZQCEQHF-SSDOTTSWSA-N 1 1 172.228 -0.547 50 0 in-vitro ABAAMO CCOC(=O)[C@H]1C[NH2+]CCO1 20358004 167364294 /nfs/dbraw/zinc/36/42/94/167364294.db2.gz PTWKMUDNOPBYJO-ZCFIWIBFSA-N 1 1 159.185 -0.462 50 0 in-vitro ABAAMO CCOC(=O)c1nnc(C[NH3+])o1 34519028 167376886 /nfs/dbraw/zinc/37/68/86/167376886.db2.gz HBZZNVISYFXCIS-UHFFFAOYSA-N 1 1 171.156 -0.295 50 0 ABAAMO CCOC(=O)c1noc(C[NH3+])n1 64034208 167378746 /nfs/dbraw/zinc/37/87/46/167378746.db2.gz WBHMZGCSFLEREW-UHFFFAOYSA-N 1 1 171.156 -0.295 50 0 ABAAMO CCOCC[NH2+]CCN 50523280 167387530 /nfs/dbraw/zinc/38/75/30/167387530.db2.gz MHQBNQSLQDYOBK-UHFFFAOYSA-N 1 1 132.207 -0.429 50 0 ABAAMO CCOCC[NH+]1CC(O)C1 70839471 167390440 /nfs/dbraw/zinc/39/04/40/167390440.db2.gz BSRJVRHLBJULBL-UHFFFAOYSA-N 1 1 145.202 -0.301 50 0 in-vitro ABAAMO CC[C@]([NH3+])(COC)C(=O)OC 70657035 167707370 /nfs/dbraw/zinc/70/73/70/167707370.db2.gz UIZBFYLHPZYWTI-ZETCQYMHSA-N 1 1 161.201 -0.087 50 0 ABAAMO CN1CCN([C@H]2CC[NH2+]C2)CC1 91241684 167913855 /nfs/dbraw/zinc/91/38/55/167913855.db2.gz SCNMGRFCMUWUNN-VIFPVBQESA-N 1 1 169.272 -0.404 50 0 ABAAMO C[N@H+]1CC[C@@H](CO)C1 1648979 167925985 /nfs/dbraw/zinc/92/59/85/167925985.db2.gz NPWMWLAPRVMNBN-ZCFIWIBFSA-N 1 1 115.176 -0.070 50 0 in-vitro ABAAMO C[NH2+]C[C@@H](C)N 34140507 168003607 /nfs/dbraw/zinc/00/36/07/168003607.db2.gz WJVAPEMLIPHCJB-SCSAIBSYSA-N 1 1 88.154 -0.447 50 0 in-vitro ABAAMO C[NH2+]C[C@@H]1CCCN(CCO)C1 19088908 168006687 /nfs/dbraw/zinc/00/66/87/168006687.db2.gz XPFVLMOQKPPFHP-VIFPVBQESA-N 1 1 172.272 -0.090 50 0 in-vitro ABAAMO C[NH2+]C[C@H](C)N 34140506 168010152 /nfs/dbraw/zinc/01/01/52/168010152.db2.gz WJVAPEMLIPHCJB-BYPYZUCNSA-N 1 1 88.154 -0.447 50 0 in-vitro ABAAMO C[NH2+]C[C@H]1CCCN(CCO)C1 19088911 168012875 /nfs/dbraw/zinc/01/28/75/168012875.db2.gz XPFVLMOQKPPFHP-SECBINFHSA-N 1 1 172.272 -0.090 50 0 in-vitro ABAAMO C[NH2+]Cc1nc(CCOC)no1 19089542 168022189 /nfs/dbraw/zinc/02/21/89/168022189.db2.gz LWMRSQPVEFVWPC-UHFFFAOYSA-N 1 1 171.200 -0.022 50 0 in-vitro ABAAMO C[NH2+]Cc1ncn(C)n1 82836049 168022662 /nfs/dbraw/zinc/02/26/62/168022662.db2.gz GBYIOCATFZTNMG-UHFFFAOYSA-N 1 1 126.163 -0.466 50 0 ABAAMO C[NH2+]N1C(C(=O)OC)=NOC1(C)C 238853331 168024932 /nfs/dbraw/zinc/02/49/32/168024932.db2.gz JCQPDBRFZJUHKM-UHFFFAOYSA-N 1 1 187.199 -0.324 50 0 in-vitro ABAAMO CN[C@@H]1CCC[NH2+]C1 95192362 168041237 /nfs/dbraw/zinc/04/12/37/168041237.db2.gz LJAXTAOSOVPBQH-ZCFIWIBFSA-N 1 1 114.192 -0.042 50 0 in-vitro ABAAMO C[NH2+][C@@H]1CCN1 75824140 168042594 /nfs/dbraw/zinc/04/25/94/168042594.db2.gz ZGEDXBQLCIFDFK-BYPYZUCNSA-N 1 1 86.138 -0.475 50 0 ABAAMO CN[C@H]1CCC[NH2+]C1 95192363 168056504 /nfs/dbraw/zinc/05/65/04/168056504.db2.gz LJAXTAOSOVPBQH-LURJTMIESA-N 1 1 114.192 -0.042 50 0 in-vitro ABAAMO C[NH2+][C@H]1CCN1 75824141 168059198 /nfs/dbraw/zinc/05/91/98/168059198.db2.gz ZGEDXBQLCIFDFK-SCSAIBSYSA-N 1 1 86.138 -0.475 50 0 ABAAMO COC(=O)C12CC(C[NH2+]1)C2 95743485 168082577 /nfs/dbraw/zinc/08/25/77/168082577.db2.gz PMQOKQDKGFHFLI-UHFFFAOYSA-N 1 1 141.170 -0.089 50 0 ABAAMO COC(=O)C1([NH3+])CC1 53057107 168082648 /nfs/dbraw/zinc/08/26/48/168082648.db2.gz CSHMCEYIMFSLSS-UHFFFAOYSA-N 1 1 115.132 -0.349 50 0 in-vitro ABAAMO COC(=O)C1(OC)C[NH2+]C1 95743468 168082722 /nfs/dbraw/zinc/08/27/22/168082722.db2.gz HTGSLEWMUIEZGY-UHFFFAOYSA-N 1 1 145.158 -0.852 50 0 in-vitro ABAAMO COC(=O)C=C1CSC(N)=[NH+]N1 4228025 168085200 /nfs/dbraw/zinc/08/52/00/168085200.db2.gz GXAQHSWDFQYXRZ-UHFFFAOYSA-N 1 1 187.224 -0.033 50 0 ABAAMO COC(=O)CCN1CCC([NH3+])CC1 20220508 168087104 /nfs/dbraw/zinc/08/71/04/168087104.db2.gz UFBTXLYSKBFDJJ-UHFFFAOYSA-N 1 1 186.255 -0.027 50 0 ABAAMO COC(=O)CC[NH+]1CCN(C)CC1 23361553 168087278 /nfs/dbraw/zinc/08/72/78/168087278.db2.gz GAPYHLNXLZTGEH-UHFFFAOYSA-N 1 1 186.255 -0.203 50 0 ABAAMO COC(=O)CC[NH+]1CCOCC1 19691847 168087398 /nfs/dbraw/zinc/08/73/98/168087398.db2.gz YMSLLIGKMYXCPK-UHFFFAOYSA-N 1 1 173.212 -0.118 50 0 ABAAMO COC(=O)C[NH3+] 34781692 168089360 /nfs/dbraw/zinc/08/93/60/168089360.db2.gz KQSSATDQUYCRGS-UHFFFAOYSA-N 1 1 89.094 -0.882 50 0 in-vitro ABAAMO COC(=O)CC[C@H]([NH3+])C(=O)OC 19594553 168090190 /nfs/dbraw/zinc/09/01/90/168090190.db2.gz YEJSPQZHMWGIGP-YFKPBYRVSA-N 1 1 175.184 -0.560 50 0 biogenic,in-vitro ABAAMO COC(=O)CC[C@@H]([NH3+])C(=O)OC 19943407 168090243 /nfs/dbraw/zinc/09/02/43/168090243.db2.gz YEJSPQZHMWGIGP-RXMQYKEDSA-N 1 1 175.184 -0.560 50 0 biogenic,in-vitro ABAAMO COC(=O)CN1CC[NH+](C)CC1 23253656 168090940 /nfs/dbraw/zinc/09/09/40/168090940.db2.gz LGFZMXDFNYFURS-UHFFFAOYSA-N 1 1 172.228 -0.593 50 0 in-vitro ABAAMO COC(=O)C[C@@H]1CNCC[NH2+]1 19850715 168094445 /nfs/dbraw/zinc/09/44/45/168094445.db2.gz LFEGEWHLBLLABZ-ZCFIWIBFSA-N 1 1 158.201 -0.889 50 0 ABAAMO COC(=O)C[C@H]1CNCC[NH2+]1 19850718 168096497 /nfs/dbraw/zinc/09/64/97/168096497.db2.gz LFEGEWHLBLLABZ-LURJTMIESA-N 1 1 158.201 -0.889 50 0 ABAAMO COC(=O)NN1CC[NH+](C)CC1 2748846 168102888 /nfs/dbraw/zinc/10/28/88/168102888.db2.gz LVBXREUQHFLZKE-UHFFFAOYSA-N 1 1 173.216 -0.495 50 0 ABAAMO COC(=O)[C@@H](C)[NH3+] 34702233 168105936 /nfs/dbraw/zinc/10/59/36/168105936.db2.gz DWKPPFQULDPWHX-GSVOUGTGSA-N 1 1 103.121 -0.493 50 0 biogenic,in-vitro ABAAMO COC(=O)[C@@H]([NH3+])Cc1cnn(C)c1 44330932 168106664 /nfs/dbraw/zinc/10/66/64/168106664.db2.gz WSEFYONBBIOSIC-ZETCQYMHSA-N 1 1 183.211 -0.537 50 0 ABAAMO COC(=O)[C@@H]([NH3+])[C@H]1CCOC1 37459777 168106759 /nfs/dbraw/zinc/10/67/59/168106759.db2.gz XDLVWDYDERUGBS-WDSKDSINSA-N 1 1 159.185 -0.477 50 0 ABAAMO COC(=O)[C@@H]([NH3+])Cc1cn(C)nc1C 44331883 168106982 /nfs/dbraw/zinc/10/69/82/168106982.db2.gz HNFAWZHHZNYCDS-QMMMGPOBSA-N 1 1 197.238 -0.229 50 0 ABAAMO COC(=O)[C@@H]([NH3+])Cc1ccnn1C 44333543 168107076 /nfs/dbraw/zinc/10/70/76/168107076.db2.gz WORRHVRRCIHYTG-ZETCQYMHSA-N 1 1 183.211 -0.537 50 0 ABAAMO COC(=O)[C@@H]([NH3+])[C@@H]1CCOC1 37459775 168107180 /nfs/dbraw/zinc/10/71/80/168107180.db2.gz XDLVWDYDERUGBS-RITPCOANSA-N 1 1 159.185 -0.477 50 0 ABAAMO COC(=O)[C@@H]([NH3+])Cn1ccnc1 45431998 168107457 /nfs/dbraw/zinc/10/74/57/168107457.db2.gz AASYBEYJWNPENT-LURJTMIESA-N 1 1 169.184 -0.617 50 0 biogenic ABAAMO COC(=O)[C@@H]([NH3+])Cn1cc(C)cn1 45436249 168107643 /nfs/dbraw/zinc/10/76/43/168107643.db2.gz NCIKVGGKBDNWHI-ZETCQYMHSA-N 1 1 183.211 -0.308 50 0 ABAAMO COC(=O)[C@@H]([NH3+])Cc1nccn1C 44328604 168107751 /nfs/dbraw/zinc/10/77/51/168107751.db2.gz QTIZRTIXDIPFKQ-LURJTMIESA-N 1 1 183.211 -0.537 50 0 ABAAMO COC(=O)[C@@H]([NH3+])CSC 22055362 168107793 /nfs/dbraw/zinc/10/77/93/168107793.db2.gz OMBVLJSHPJLTKD-BYPYZUCNSA-N 1 1 149.215 -0.150 50 0 in-vitro ABAAMO COC(=O)[C@@H]([NH3+])Cc1cncn1C 44327267 168107828 /nfs/dbraw/zinc/10/78/28/168107828.db2.gz KSVGMEHIGJQRQB-ZETCQYMHSA-N 1 1 183.211 -0.537 50 0 in-vitro ABAAMO COC(=O)[C@@H]([NH3+])C[C@@H]1CCOC1 34783722 168107867 /nfs/dbraw/zinc/10/78/67/168107867.db2.gz VTUYFWWPZFYJDH-BQBZGAKWSA-N 1 1 173.212 -0.087 50 0 ABAAMO COC(=O)[C@@H]([NH3+])CSCCCO 69947546 168107872 /nfs/dbraw/zinc/10/78/72/168107872.db2.gz BKMLHXRKZSAZCL-LURJTMIESA-N 1 1 193.268 -0.398 50 0 ABAAMO COC(=O)[C@@H]([NH3+])Cc1[nH]cnc1C 44327831 168108003 /nfs/dbraw/zinc/10/80/03/168108003.db2.gz GZVORNJICRIIGI-LURJTMIESA-N 1 1 183.211 -0.239 50 0 ABAAMO COC(=O)[C@@H]([NH3+])C[C@H]1CCOC1 34783725 168108382 /nfs/dbraw/zinc/10/83/82/168108382.db2.gz VTUYFWWPZFYJDH-RQJHMYQMSA-N 1 1 173.212 -0.087 50 0 ABAAMO COC(=O)[C@@H]([NH3+])C1COC1 45028295 168108478 /nfs/dbraw/zinc/10/84/78/168108478.db2.gz PEBXHAVHVOZWTQ-YFKPBYRVSA-N 1 1 145.158 -0.867 50 0 in-vitro ABAAMO COC(=O)[C@@H]([NH3+])Cn1cccn1 39058724 168108486 /nfs/dbraw/zinc/10/84/86/168108486.db2.gz CBKIBRUHOBWZGS-LURJTMIESA-N 1 1 169.184 -0.617 50 0 ABAAMO COC(=O)[C@@H]1C[NH2+]CCO1 34732639 168111523 /nfs/dbraw/zinc/11/15/23/168111523.db2.gz RTITWBGWTASYEG-YFKPBYRVSA-N 1 1 145.158 -0.852 50 0 in-vitro ABAAMO COC(=O)[C@@H]1C[N@@H+](C)CC[C@H]1O 33645206 168111550 /nfs/dbraw/zinc/11/15/50/168111550.db2.gz NNCYQJJMEIPJOH-RNFRBKRXSA-N 1 1 173.212 -0.528 50 0 ABAAMO COC(=O)[C@@H]1C[NH2+]CCC1=O 155325 168111969 /nfs/dbraw/zinc/11/19/69/168111969.db2.gz XBNGBGYWMXBQRX-RXMQYKEDSA-N 1 1 157.169 -0.662 50 0 in-vitro ABAAMO COC(=O)[C@@H]1C[N@@H+](C)CC[C@@H]1O 33645203 168112747 /nfs/dbraw/zinc/11/27/47/168112747.db2.gz NNCYQJJMEIPJOH-RQJHMYQMSA-N 1 1 173.212 -0.528 50 0 ABAAMO COC(=O)[C@@](C)([NH3+])Cn1cccn1 45435328 168113574 /nfs/dbraw/zinc/11/35/74/168113574.db2.gz YKXZYDFKPYYMAA-QMMMGPOBSA-N 1 1 183.211 -0.227 50 0 ABAAMO COC(=O)[C@@]1([NH3+])C[C@H]1C 39082968 168114866 /nfs/dbraw/zinc/11/48/66/168114866.db2.gz GPDKWECVQXYZCQ-INEUFUBQSA-N 1 1 129.159 -0.103 50 0 ABAAMO COC(=O)[C@@]1(C)CC[NH2+]1 39072704 168115068 /nfs/dbraw/zinc/11/50/68/168115068.db2.gz NIODENHXVLIKEQ-ZCFIWIBFSA-N 1 1 129.159 -0.089 50 0 ABAAMO COC(=O)[C@@]1([NH3+])CCSC1 37459606 168115620 /nfs/dbraw/zinc/11/56/20/168115620.db2.gz OHHUWVUKFNDQPE-ZCFIWIBFSA-N 1 1 161.226 -0.006 50 0 biogenic,in-vitro ABAAMO COC(=O)[C@@]1([NH3+])CCOC1 74941750 168115918 /nfs/dbraw/zinc/11/59/18/168115918.db2.gz WFJFGIAGOSGWMT-ZCFIWIBFSA-N 1 1 145.158 -0.723 50 0 in-vitro ABAAMO COC(=O)[C@H](C)[NH3+] 34702232 168117723 /nfs/dbraw/zinc/11/77/23/168117723.db2.gz DWKPPFQULDPWHX-VKHMYHEASA-N 1 1 103.121 -0.493 50 0 biogenic,in-vitro ABAAMO COC(=O)[C@H]([NH3+])Cc1cnn(C)c1 44330936 168118299 /nfs/dbraw/zinc/11/82/99/168118299.db2.gz WSEFYONBBIOSIC-SSDOTTSWSA-N 1 1 183.211 -0.537 50 0 ABAAMO COC(=O)[C@H]([NH3+])[C@@H]1CCOC1 37459774 168118306 /nfs/dbraw/zinc/11/83/06/168118306.db2.gz XDLVWDYDERUGBS-PHDIDXHHSA-N 1 1 159.185 -0.477 50 0 ABAAMO COC(=O)[C@H]([NH3+])Cc1[nH]cnc1C 44327835 168118374 /nfs/dbraw/zinc/11/83/74/168118374.db2.gz GZVORNJICRIIGI-ZCFIWIBFSA-N 1 1 183.211 -0.239 50 0 ABAAMO COC(=O)[C@H]([NH3+])Cc1nccn1C 44328608 168118574 /nfs/dbraw/zinc/11/85/74/168118574.db2.gz QTIZRTIXDIPFKQ-ZCFIWIBFSA-N 1 1 183.211 -0.537 50 0 ABAAMO COC(=O)[C@H]([NH3+])Cn1cccn1 39058736 168118766 /nfs/dbraw/zinc/11/87/66/168118766.db2.gz CBKIBRUHOBWZGS-ZCFIWIBFSA-N 1 1 169.184 -0.617 50 0 ABAAMO COC(=O)[C@H]([NH3+])Cn1ccnc1 45431995 168118970 /nfs/dbraw/zinc/11/89/70/168118970.db2.gz AASYBEYJWNPENT-ZCFIWIBFSA-N 1 1 169.184 -0.617 50 0 biogenic ABAAMO COC(=O)[C@H]([NH3+])Cc1cn(C)nc1C 44331887 168118991 /nfs/dbraw/zinc/11/89/91/168118991.db2.gz HNFAWZHHZNYCDS-MRVPVSSYSA-N 1 1 197.238 -0.229 50 0 ABAAMO COC(=O)[C@H]([NH3+])[C@H]1CCOC1 37459776 168119117 /nfs/dbraw/zinc/11/91/17/168119117.db2.gz XDLVWDYDERUGBS-NTSWFWBYSA-N 1 1 159.185 -0.477 50 0 ABAAMO COC(=O)[C@H]([NH3+])Cn1cc(C)cn1 45436251 168119218 /nfs/dbraw/zinc/11/92/18/168119218.db2.gz NCIKVGGKBDNWHI-SSDOTTSWSA-N 1 1 183.211 -0.308 50 0 ABAAMO COC(=O)[C@H]([NH3+])C1COC1 45028294 168119371 /nfs/dbraw/zinc/11/93/71/168119371.db2.gz PEBXHAVHVOZWTQ-RXMQYKEDSA-N 1 1 145.158 -0.867 50 0 in-vitro ABAAMO COC(=O)[C@H]([NH3+])CSC 28617734 168119493 /nfs/dbraw/zinc/11/94/93/168119493.db2.gz OMBVLJSHPJLTKD-SCSAIBSYSA-N 1 1 149.215 -0.150 50 0 ABAAMO COC(=O)[C@H]([NH3+])C[C@@H]1CCOC1 34783719 168119748 /nfs/dbraw/zinc/11/97/48/168119748.db2.gz VTUYFWWPZFYJDH-NKWVEPMBSA-N 1 1 173.212 -0.087 50 0 ABAAMO COC(=O)[C@H]([NH3+])Cc1ccnn1C 44333548 168119763 /nfs/dbraw/zinc/11/97/63/168119763.db2.gz WORRHVRRCIHYTG-SSDOTTSWSA-N 1 1 183.211 -0.537 50 0 ABAAMO COC(=O)[C@H]([NH3+])C[C@H]1CCOC1 34783724 168119948 /nfs/dbraw/zinc/11/99/48/168119948.db2.gz VTUYFWWPZFYJDH-RNFRBKRXSA-N 1 1 173.212 -0.087 50 0 ABAAMO COC(=O)[C@H]([NH3+])Cc1cncn1C 44327272 168119971 /nfs/dbraw/zinc/11/99/71/168119971.db2.gz KSVGMEHIGJQRQB-SSDOTTSWSA-N 1 1 183.211 -0.537 50 0 in-vitro ABAAMO COC(=O)[C@H]1CNCC[N@H+](C)C1 299805375 168122205 /nfs/dbraw/zinc/12/22/05/168122205.db2.gz KYOKOQXQXBOPEG-ZETCQYMHSA-N 1 1 172.228 -0.689 50 0 ABAAMO COC(=O)[C@H]1CNCC[N@@H+](C)C1 299805375 168122208 /nfs/dbraw/zinc/12/22/08/168122208.db2.gz KYOKOQXQXBOPEG-ZETCQYMHSA-N 1 1 172.228 -0.689 50 0 ABAAMO COC(=O)[C@H]1C[NH2+]CCC1=O 2170270 168122907 /nfs/dbraw/zinc/12/29/07/168122907.db2.gz XBNGBGYWMXBQRX-YFKPBYRVSA-N 1 1 157.169 -0.662 50 0 in-vitro ABAAMO COC(=O)[C@H]1C[NH2+]CCO1 34732642 168123351 /nfs/dbraw/zinc/12/33/51/168123351.db2.gz RTITWBGWTASYEG-RXMQYKEDSA-N 1 1 145.158 -0.852 50 0 in-vitro ABAAMO COC(=O)[C@](C)([NH3+])Cn1cccn1 45435325 168124004 /nfs/dbraw/zinc/12/40/04/168124004.db2.gz YKXZYDFKPYYMAA-MRVPVSSYSA-N 1 1 183.211 -0.227 50 0 ABAAMO COC(=O)[C@](C)([NH3+])C(C)(C)O 39072953 168124562 /nfs/dbraw/zinc/12/45/62/168124562.db2.gz RHSXSOTVBJLGOV-ZETCQYMHSA-N 1 1 161.201 -0.352 50 0 ABAAMO COC(=O)[C@H]1[NH2+]C[C@@H]2C[C@H]12 196323698 168124687 /nfs/dbraw/zinc/12/46/87/168124687.db2.gz XRILGDCLXWSSHU-ZLUOBGJFSA-N 1 1 141.170 -0.233 50 0 ABAAMO COC(=O)[C@H]1[NH2+]C[C@H]2C[C@H]21 39087298 168124771 /nfs/dbraw/zinc/12/47/71/168124771.db2.gz XRILGDCLXWSSHU-PBXRRBTRSA-N 1 1 141.170 -0.233 50 0 in-vitro ABAAMO COC(=O)[C@]1(C)CC[NH2+]1 39072705 168125194 /nfs/dbraw/zinc/12/51/94/168125194.db2.gz NIODENHXVLIKEQ-LURJTMIESA-N 1 1 129.159 -0.089 50 0 ABAAMO COC(=O)[C@]1([NH3+])CCSC1 37459605 168125375 /nfs/dbraw/zinc/12/53/75/168125375.db2.gz OHHUWVUKFNDQPE-LURJTMIESA-N 1 1 161.226 -0.006 50 0 biogenic,in-vitro ABAAMO COC(=O)[C@]1([NH3+])CCOC1 74941748 168125835 /nfs/dbraw/zinc/12/58/35/168125835.db2.gz WFJFGIAGOSGWMT-LURJTMIESA-N 1 1 145.158 -0.723 50 0 in-vitro ABAAMO COC(=O)c1cn2c(n1)C[NH2+]CC2 39114284 168135433 /nfs/dbraw/zinc/13/54/33/168135433.db2.gz AHIJWXPZLFMLRH-UHFFFAOYSA-N 1 1 181.195 -0.227 50 0 ABAAMO COC(=O)c1ncoc1C[NH3+] 84312331 168137013 /nfs/dbraw/zinc/13/70/13/168137013.db2.gz MNNIUIPOXMOTOB-UHFFFAOYSA-N 1 1 156.141 -0.080 50 0 ABAAMO COC(=O)c1coc(C[NH3+])n1 34060507 168138288 /nfs/dbraw/zinc/13/82/88/168138288.db2.gz FSKWRNINWRUSHD-UHFFFAOYSA-N 1 1 156.141 -0.080 50 0 in-vitro ABAAMO COC1CNCCC[NH2+]C1 238382070 168147099 /nfs/dbraw/zinc/14/70/99/168147099.db2.gz FTWKHCWZERPVHL-UHFFFAOYSA-N 1 1 144.218 -0.416 50 0 in-vitro ABAAMO COCC1(N)CC[NH2+]CC1 104584801 168150064 /nfs/dbraw/zinc/15/00/64/168150064.db2.gz UPSNDLFWKRCVCY-UHFFFAOYSA-N 1 1 144.218 -0.286 50 0 in-vitro ABAAMO COCCC[NH+]1CCNCC1 19370776 168153566 /nfs/dbraw/zinc/15/35/66/168153566.db2.gz GWWCQKPWZIASLS-UHFFFAOYSA-N 1 1 158.245 -0.072 50 0 in-vitro ABAAMO COCCN(C)CCC[NH3+] 19834748 168158233 /nfs/dbraw/zinc/15/82/33/168158233.db2.gz HKXOLSWLDQZOTG-UHFFFAOYSA-N 1 1 146.234 -0.087 50 0 in-vitro ABAAMO COCC[N@@H+](C)CCO 39078024 168158802 /nfs/dbraw/zinc/15/88/02/168158802.db2.gz GPPXJGVECOPHES-UHFFFAOYSA-N 1 1 133.191 -0.443 50 0 in-vitro ABAAMO COCC[NH+]1CC(O)C1 82425008 168160919 /nfs/dbraw/zinc/16/09/19/168160919.db2.gz SUGWDQLWLGALLS-UHFFFAOYSA-N 1 1 131.175 -0.691 50 0 in-vitro ABAAMO COCC[N@H+]1CC[C@H](O)C1 61707830 168163516 /nfs/dbraw/zinc/16/35/16/168163516.db2.gz DHCISEVTZIPVQJ-ZETCQYMHSA-N 1 1 145.202 -0.301 50 0 ABAAMO COCC[N@H+]1CC[C@@H](O)C1 39058921 168163728 /nfs/dbraw/zinc/16/37/28/168163728.db2.gz DHCISEVTZIPVQJ-SSDOTTSWSA-N 1 1 145.202 -0.301 50 0 ABAAMO COCC[N@H+]1CC[C@H](CO)C1 4990548 168163889 /nfs/dbraw/zinc/16/38/89/168163889.db2.gz ZVBJMUVVMBASLP-QMMMGPOBSA-N 1 1 159.229 -0.053 50 0 in-vitro ABAAMO COCC[NH+]1CCOCC1 31308748 168163912 /nfs/dbraw/zinc/16/39/12/168163912.db2.gz JAEQOSKUYPMJAT-UHFFFAOYSA-N 1 1 145.202 -0.035 50 0 ABAAMO COCC[N@H+]1CC[C@@H](CO)C1 1700378 168164700 /nfs/dbraw/zinc/16/47/00/168164700.db2.gz ZVBJMUVVMBASLP-MRVPVSSYSA-N 1 1 159.229 -0.053 50 0 in-vitro ABAAMO COCCN1CC[NH2+]CC1=O 39114991 168164951 /nfs/dbraw/zinc/16/49/51/168164951.db2.gz ZHTKXGQCVDFUKN-UHFFFAOYSA-N 1 1 158.201 -0.935 50 0 ABAAMO COCC[C@@H]([NH3+])C(=O)OC 52786568 168172894 /nfs/dbraw/zinc/17/28/94/168172894.db2.gz HAHAXWOXUNSINQ-RXMQYKEDSA-N 1 1 147.174 -0.477 50 0 in-vitro ABAAMO COCCc1nc(C[NH3+])no1 19091080 168174518 /nfs/dbraw/zinc/17/45/18/168174518.db2.gz WVLDDGILNJNXDE-UHFFFAOYSA-N 1 1 157.173 -0.283 50 0 ABAAMO COCC[C@H]([NH3+])C(=O)OC 52786567 168175306 /nfs/dbraw/zinc/17/53/06/168175306.db2.gz HAHAXWOXUNSINQ-YFKPBYRVSA-N 1 1 147.174 -0.477 50 0 in-vitro ABAAMO COCCc1nnc(C[NH3+])o1 43830473 168176709 /nfs/dbraw/zinc/17/67/09/168176709.db2.gz HHNRMUIGCFPJMV-UHFFFAOYSA-N 1 1 157.173 -0.283 50 0 ABAAMO COCCn1nnc2c1CC[NH2+]C2 85004602 168176768 /nfs/dbraw/zinc/17/67/68/168176768.db2.gz GNMSTEOVIGIVCR-UHFFFAOYSA-N 1 1 182.227 -0.430 50 0 in-vitro ABAAMO COCCc1noc(C[NH3+])n1 21953337 168176780 /nfs/dbraw/zinc/17/67/80/168176780.db2.gz VBTBHNJQCHTJIQ-UHFFFAOYSA-N 1 1 157.173 -0.283 50 0 in-vitro ABAAMO COC[C@@H](O)C[NH+]1CCOCC1 25559110 168182754 /nfs/dbraw/zinc/18/27/54/168182754.db2.gz DLSNTVMQVUYYRE-QMMMGPOBSA-N 1 1 175.228 -0.674 50 0 in-vitro ABAAMO COC[C@@H](O)CN1CCC([NH3+])CC1 69630205 168182796 /nfs/dbraw/zinc/18/27/96/168182796.db2.gz GATXEFOPDJGGSN-VIFPVBQESA-N 1 1 188.271 -0.583 50 0 in-vitro ABAAMO COC[C@@H](O)C[N@H+]1CCO[C@H](C)C1 68890993 168183690 /nfs/dbraw/zinc/18/36/90/168183690.db2.gz DQGAAQNHHGZEDK-BDAKNGLRSA-N 1 1 189.255 -0.286 50 0 in-vitro ABAAMO COC[C@@H](O)C[N@H+]1CCO[C@@H](C)C1 68890994 168184039 /nfs/dbraw/zinc/18/40/39/168184039.db2.gz DQGAAQNHHGZEDK-IUCAKERBSA-N 1 1 189.255 -0.286 50 0 in-vitro ABAAMO COC[C@@](C)([NH3+])C(=O)OC 39072874 168184471 /nfs/dbraw/zinc/18/44/71/168184471.db2.gz DCTDZOZFFDUTRP-ZCFIWIBFSA-N 1 1 147.174 -0.477 50 0 biogenic,in-vitro ABAAMO COC[C@@]1(C(=O)OC)CCC[NH2+]1 91691912 168185214 /nfs/dbraw/zinc/18/52/14/168185214.db2.gz RVBGFGVDYSIISD-MRVPVSSYSA-N 1 1 173.212 -0.072 50 0 ABAAMO COC[C@@]1(CO)C(=O)C2CC[NH+]1CC2 68199948 168185262 /nfs/dbraw/zinc/18/52/62/168185262.db2.gz BGBNULCRKBVAKL-JTQLQIEISA-N 1 1 199.250 -0.341 50 0 investigational ABAAMO COC[C@@](C)([NH3+])CN 53198109 168185264 /nfs/dbraw/zinc/18/52/64/168185264.db2.gz CYHVALFTSWLECK-YFKPBYRVSA-N 1 1 118.180 -0.691 50 0 in-vitro ABAAMO COC[C@H](O)C[N@H+]1CCO[C@H](C)C1 238851000 168190780 /nfs/dbraw/zinc/19/07/80/168190780.db2.gz DQGAAQNHHGZEDK-RKDXNWHRSA-N 1 1 189.255 -0.286 50 0 in-vitro ABAAMO COC[C@H](O)CN1CCC([NH3+])CC1 69630203 168191397 /nfs/dbraw/zinc/19/13/97/168191397.db2.gz GATXEFOPDJGGSN-SECBINFHSA-N 1 1 188.271 -0.583 50 0 in-vitro ABAAMO COC[C@H](O)C[N@H+]1CCO[C@@H](C)C1 225471291 168191821 /nfs/dbraw/zinc/19/18/21/168191821.db2.gz DQGAAQNHHGZEDK-DTWKUNHWSA-N 1 1 189.255 -0.286 50 0 in-vitro ABAAMO COC[C@H](O)C[NH+]1CCOCC1 25559114 168192030 /nfs/dbraw/zinc/19/20/30/168192030.db2.gz DLSNTVMQVUYYRE-MRVPVSSYSA-N 1 1 175.228 -0.674 50 0 in-vitro ABAAMO COC[C@]1(CO)C(=O)C2CC[NH+]1CC2 68199944 168192640 /nfs/dbraw/zinc/19/26/40/168192640.db2.gz BGBNULCRKBVAKL-SNVBAGLBSA-N 1 1 199.250 -0.341 50 0 investigational ABAAMO COCc1n[nH]nc1C[NH3+] 104601219 168193004 /nfs/dbraw/zinc/19/30/04/168193004.db2.gz ZMMGMUNCYZJEAD-UHFFFAOYSA-N 1 1 142.162 -0.590 50 0 ABAAMO COC[C@](C)([NH3+])C(=O)OC 45506733 168193121 /nfs/dbraw/zinc/19/31/21/168193121.db2.gz DCTDZOZFFDUTRP-LURJTMIESA-N 1 1 147.174 -0.477 50 0 biogenic,in-vitro ABAAMO COC[C@](C)([NH3+])CN 53198108 168193125 /nfs/dbraw/zinc/19/31/25/168193125.db2.gz CYHVALFTSWLECK-RXMQYKEDSA-N 1 1 118.180 -0.691 50 0 in-vitro ABAAMO COCc1[nH][nH]c(=O)c1CC[NH3+] 12404872 168193377 /nfs/dbraw/zinc/19/33/77/168193377.db2.gz AIVXXHCTAXATSM-UHFFFAOYSA-N 1 1 171.200 -0.649 50 0 ABAAMO COCc1nnc(C[NH3+])o1 43830477 168196220 /nfs/dbraw/zinc/19/62/20/168196220.db2.gz VQGJOSWJOODNCH-UHFFFAOYSA-N 1 1 143.146 -0.325 50 0 ABAAMO COCc1nc(C[NH3+])no1 16944101 168196325 /nfs/dbraw/zinc/19/63/25/168196325.db2.gz FRXKNDQQHJFIIM-UHFFFAOYSA-N 1 1 143.146 -0.325 50 0 in-vitro ABAAMO COCc1noc(C[NH3+])n1 19090825 168198019 /nfs/dbraw/zinc/19/80/19/168198019.db2.gz GVMRQEDXKZKKPX-UHFFFAOYSA-N 1 1 143.146 -0.325 50 0 in-vitro ABAAMO CO[C@@H]1C[C@H]2CNCC[N@H+]2C1 39080927 168209394 /nfs/dbraw/zinc/20/93/94/168209394.db2.gz ATHHKQMHRWUULC-JGVFFNPUSA-N 1 1 156.229 -0.321 50 0 ABAAMO CO[C@@H]1C[C@H]2C[NH2+]CCN2C1 39080927 168209397 /nfs/dbraw/zinc/20/93/97/168209397.db2.gz ATHHKQMHRWUULC-JGVFFNPUSA-N 1 1 156.229 -0.321 50 0 ABAAMO CO[C@@H]1C[C@@H]2CNCC[N@H+]2C1 108366699 168209780 /nfs/dbraw/zinc/20/97/80/168209780.db2.gz ATHHKQMHRWUULC-HTQZYQBOSA-N 1 1 156.229 -0.321 50 0 ABAAMO CO[C@@H]1C[C@@H]2C[NH2+]CCN2C1 108366699 168209782 /nfs/dbraw/zinc/20/97/82/168209782.db2.gz ATHHKQMHRWUULC-HTQZYQBOSA-N 1 1 156.229 -0.321 50 0 ABAAMO COc1cc(N)nc(N)[nH+]1 330430 168236865 /nfs/dbraw/zinc/23/68/65/168236865.db2.gz OSBMJXWHJWWZJP-UHFFFAOYSA-N 1 1 140.146 -0.350 50 0 ABAAMO COc1cnc(C[NH3+])[nH]c1=O 98177573 168280109 /nfs/dbraw/zinc/28/01/09/168280109.db2.gz JLKOMGCTQGYSNO-UHFFFAOYSA-N 1 1 155.157 -0.351 50 0 ABAAMO COc1ncnnc1C[NH3+] 95743483 168290162 /nfs/dbraw/zinc/29/01/62/168290162.db2.gz ZARZKWCZZDQPIU-UHFFFAOYSA-N 1 1 140.146 -0.661 50 0 ABAAMO CS(=O)(=O)c1cccnc1C[NH3+] 98096557 168295035 /nfs/dbraw/zinc/29/50/35/168295035.db2.gz RLGSUSDCGRWFLG-UHFFFAOYSA-N 1 1 186.236 -0.056 50 0 in-vitro ABAAMO CS(=O)(=O)c1ncc2c(n1)C[NH2+]C2 72206888 168295226 /nfs/dbraw/zinc/29/52/26/168295226.db2.gz YEGXRKXNESQFNJ-UHFFFAOYSA-N 1 1 199.235 -0.517 50 0 ABAAMO CS(=O)(=O)n1cc2c(n1)C[NH2+]C2 114658275 168295793 /nfs/dbraw/zinc/29/57/93/168295793.db2.gz BUJWKBIFOTURDW-UHFFFAOYSA-N 1 1 187.224 -0.706 50 0 in-vitro ABAAMO C[C@@H](CC[NH3+])N1CCN(C)CC1 23094222 168337972 /nfs/dbraw/zinc/33/79/72/168337972.db2.gz GHMGCKSGDXYVEE-VIFPVBQESA-N 1 1 171.288 -0.029 50 0 in-vitro ABAAMO C[C@@H](C[NH3+])CN1CCN(C)CC1 19929702 168342945 /nfs/dbraw/zinc/34/29/45/168342945.db2.gz XXSQACLXBZQBST-VIFPVBQESA-N 1 1 171.288 -0.171 50 0 in-vitro ABAAMO C[C@@H](CN)[NH+](C)C 19794303 168343774 /nfs/dbraw/zinc/34/37/74/168343774.db2.gz WNLWBCIUNCAMPH-YFKPBYRVSA-N 1 1 102.181 -0.105 50 0 in-vitro ABAAMO C[C@@H](C[NH3+])N1CCN(C)CC1 19735761 168345126 /nfs/dbraw/zinc/34/51/26/168345126.db2.gz WQFHGCFNHAPPTM-QMMMGPOBSA-N 1 1 157.261 -0.419 50 0 in-vitro ABAAMO C[C@@H](CO)[NH+]1CCNCC1 19368550 168350179 /nfs/dbraw/zinc/35/01/79/168350179.db2.gz STSAIUCZKQGPNG-ZETCQYMHSA-N 1 1 144.218 -0.728 50 0 in-vitro ABAAMO C[C@@H](CO)[N@@H+](C)[C@H](C)CO 6020793 168351075 /nfs/dbraw/zinc/35/10/75/168351075.db2.gz AOEMTQGYLIGXQM-KNVOCYPGSA-N 1 1 147.218 -0.320 50 0 ABAAMO C[C@@H]([NH3+])CN1CCN(C)CC1 19821158 168362062 /nfs/dbraw/zinc/36/20/62/168362062.db2.gz MWCFQIQMAIQSCI-MRVPVSSYSA-N 1 1 157.261 -0.419 50 0 ABAAMO C[C@@H]([NH3+])CCN1CCN(C)CC1 20429198 168362931 /nfs/dbraw/zinc/36/29/31/168362931.db2.gz VOOWJBMUJNNMMV-SECBINFHSA-N 1 1 171.288 -0.029 50 0 in-vitro ABAAMO C[C@@H](N)C[NH3+] 38232975 168363225 /nfs/dbraw/zinc/36/32/25/168363225.db2.gz AOHJOMMDDJHIJH-GSVOUGTGSA-N 1 1 74.127 -0.708 50 0 endogenous,in-man ABAAMO C[C@@H](N)[C@@H](C)[NH3+] 33961360 168365934 /nfs/dbraw/zinc/36/59/34/168365934.db2.gz GHWVXCQZPNWFRO-QWWZWVQMSA-N 1 1 88.154 -0.319 50 0 in-vitro ABAAMO C[C@@H]([NH3+])c1nc(-c2nc[nH]n2)no1 21519373 168371606 /nfs/dbraw/zinc/37/16/06/168371606.db2.gz NCMNXQVRQRITLB-GSVOUGTGSA-N 1 1 180.171 -0.126 50 0 ABAAMO C[C@@H](N)c1nnc2n1CC[NH2+]CC2 91987420 168375466 /nfs/dbraw/zinc/37/54/66/168375466.db2.gz PDWSPASWSRKZCZ-ZCFIWIBFSA-N 1 1 181.243 -0.557 50 0 ABAAMO C[C@@H]([NH3+])c1nc[nH]n1 42041021 168375609 /nfs/dbraw/zinc/37/56/09/168375609.db2.gz IMLWJUNNDJGOPB-GSVOUGTGSA-N 1 1 112.136 -0.176 50 0 in-vitro ABAAMO C[C@@H](O)C[N@@H+]1CCN[C@H](C)C1 83339683 168392904 /nfs/dbraw/zinc/39/29/04/168392904.db2.gz HMDZCMMVIPVAFY-HTQZYQBOSA-N 1 1 158.245 -0.339 50 0 in-vitro ABAAMO C[C@@H](O)C[N@H+]1CCN[C@H](C)C1 83339683 168392906 /nfs/dbraw/zinc/39/29/06/168392906.db2.gz HMDZCMMVIPVAFY-HTQZYQBOSA-N 1 1 158.245 -0.339 50 0 in-vitro ABAAMO C[C@@H](O)C[N@@H+]1CCNC[C@H]1C 34328147 168394342 /nfs/dbraw/zinc/39/43/42/168394342.db2.gz VETIDONBPBWNCY-HTQZYQBOSA-N 1 1 158.245 -0.339 50 0 in-vitro ABAAMO C[C@@H](O)C[N@H+]1CCNC[C@H]1C 34328147 168394343 /nfs/dbraw/zinc/39/43/43/168394343.db2.gz VETIDONBPBWNCY-HTQZYQBOSA-N 1 1 158.245 -0.339 50 0 in-vitro ABAAMO C[C@@H]1[NH2+][C@H](C)[C@@H](C)NC1=O 39401414 168486271 /nfs/dbraw/zinc/48/62/71/168486271.db2.gz LMUBSPZMKUPTFS-PBXRRBTRSA-N 1 1 142.202 -0.129 50 0 ABAAMO C[C@H](N)[C@H](C)[NH3+] 33961361 168553606 /nfs/dbraw/zinc/55/36/06/168553606.db2.gz GHWVXCQZPNWFRO-IMJSIDKUSA-N 1 1 88.154 -0.319 50 0 in-vitro ABAAMO Cc1nnc(CC[NH3+])[nH]1 51185 168939312 /nfs/dbraw/zinc/93/93/12/168939312.db2.gz FZSOHMVWLBLDDI-UHFFFAOYSA-N 1 1 126.163 -0.386 50 0 in-vitro ABAAMO Cc1nc(CC[NH3+])n[nH]1 51185 168939314 /nfs/dbraw/zinc/93/93/14/168939314.db2.gz FZSOHMVWLBLDDI-UHFFFAOYSA-N 1 1 126.163 -0.386 50 0 in-vitro ABAAMO Cc1nnc2n1CC[NH2+]C2 20442442 168994597 /nfs/dbraw/zinc/99/45/97/168994597.db2.gz WRGHYZWPWNOJEF-UHFFFAOYSA-N 1 1 138.174 -0.310 50 0 ABAAMO Cn1c(=O)cc2n(c1=S)C[NH2+]C2 19865058 169030245 /nfs/dbraw/zinc/03/02/45/169030245.db2.gz KKRICOOBPOYZDY-UHFFFAOYSA-N 1 1 183.236 -0.023 50 0 ABAAMO Cn1cc(C(=O)C[NH3+])cn1 82410533 169036720 /nfs/dbraw/zinc/03/67/20/169036720.db2.gz GTODUQSLRPFYJX-UHFFFAOYSA-N 1 1 139.158 -0.439 50 0 ABAAMO Cn1ccc(C(=O)C[NH3+])n1 82410505 169044299 /nfs/dbraw/zinc/04/42/99/169044299.db2.gz NFJPGYSKMKOTQD-UHFFFAOYSA-N 1 1 139.158 -0.439 50 0 ABAAMO Cn1ccnc1C(=[NH2+])NO 75848109 169051392 /nfs/dbraw/zinc/05/13/92/169051392.db2.gz GCPLWHURMWIDSY-UHFFFAOYSA-N 1 1 140.146 -0.276 50 0 ABAAMO Cn1cc[nH+]c1CCO 32249907 169051560 /nfs/dbraw/zinc/05/15/60/169051560.db2.gz KPPOELHCPSMOQP-UHFFFAOYSA-N 1 1 126.159 -0.045 50 0 in-vitro ABAAMO Cn1c[nH+]cc1CCO 44380100 169058221 /nfs/dbraw/zinc/05/82/21/169058221.db2.gz NFMVPDIGCAXICP-UHFFFAOYSA-N 1 1 126.159 -0.045 50 0 in-vitro ABAAMO Cn1[nH]c(CC[NH3+])cc1=O 100462076 169061488 /nfs/dbraw/zinc/06/14/88/169061488.db2.gz JERKQURQTSFRIP-UHFFFAOYSA-N 1 1 141.174 -0.373 50 0 ABAAMO Cn1nc2c(c1N)C[NH2+]C2 18412142 169063845 /nfs/dbraw/zinc/06/38/45/169063845.db2.gz VTFZKDNSFQMFDC-UHFFFAOYSA-N 1 1 138.174 -0.395 50 0 ABAAMO Cn1nnc2c1CC[NH2+]C2 6452608 169069613 /nfs/dbraw/zinc/06/96/13/169069613.db2.gz IHVDOLNSCCKRKP-UHFFFAOYSA-N 1 1 138.174 -0.539 50 0 in-vitro ABAAMO [NH3+]C[C@H]1CCC[C@H](CO)N1 95829278 169216540 /nfs/dbraw/zinc/21/65/40/169216540.db2.gz RTYTZZYIWQDEMR-RNFRBKRXSA-N 1 1 144.218 -0.552 50 0 in-vitro ABAAMO NC(=[NH2+])C1CNC1 71282226 169135835 /nfs/dbraw/zinc/13/58/35/169135835.db2.gz AEXLMEHPCRNKTC-UHFFFAOYSA-N 1 1 99.137 -0.858 50 0 ABAAMO NCCC(N)=[NH2+] 1701025 169136318 /nfs/dbraw/zinc/13/63/18/169136318.db2.gz XYRCNNXBVRSLLL-UHFFFAOYSA-N 1 1 87.126 -0.729 50 0 ABAAMO N=C(NC(N)=[NH2+])Nc1ccccn1 3077837 169137573 /nfs/dbraw/zinc/13/75/73/169137573.db2.gz LORUHUFJOVNCDC-UHFFFAOYSA-N 1 1 178.199 -0.089 50 0 ABAAMO NC(N)=NOCC[NH+]1CCCC1 45069073 169139312 /nfs/dbraw/zinc/13/93/12/169139312.db2.gz NLIKADDDDWOYEP-UHFFFAOYSA-N 1 1 172.232 -0.503 50 0 ABAAMO NC(=[NH2+])[C@H]1CCCN1 71294766 169139484 /nfs/dbraw/zinc/13/94/84/169139484.db2.gz SYERHLYFHUKCKP-SCSAIBSYSA-N 1 1 113.164 -0.326 50 0 in-vitro ABAAMO NC(=[NH2+])[C@@H]1CCCN1 71280869 169139935 /nfs/dbraw/zinc/13/99/35/169139935.db2.gz SYERHLYFHUKCKP-BYPYZUCNSA-N 1 1 113.164 -0.326 50 0 in-vitro ABAAMO NC(=O)C(=O)[C@H]([NH3+])CC1CCC1 85223511 169145974 /nfs/dbraw/zinc/14/59/74/169145974.db2.gz MCFRTSHBKQNPED-ZCFIWIBFSA-N 1 1 170.212 -0.442 50 0 in-vitro ABAAMO NC(=O)C(=O)[C@@H]([NH3+])CC1CCC1 85223508 169146609 /nfs/dbraw/zinc/14/66/09/169146609.db2.gz MCFRTSHBKQNPED-LURJTMIESA-N 1 1 170.212 -0.442 50 0 in-vitro ABAAMO NC(=O)C[N@@H+](C[C@H]1CCOC1)C1CC1 58403690 169150345 /nfs/dbraw/zinc/15/03/45/169150345.db2.gz LHZNURJSVAGNDF-MRVPVSSYSA-N 1 1 198.266 -0.027 50 0 ABAAMO NC(=O)C[NH+]1CCSCC1 41366846 169151297 /nfs/dbraw/zinc/15/12/97/169151297.db2.gz WLHYXZOIQGMJPP-UHFFFAOYSA-N 1 1 160.242 -0.480 50 0 ABAAMO NC(=O)C[N@@H+](C[C@@H]1CCOC1)C1CC1 58403687 169151704 /nfs/dbraw/zinc/15/17/04/169151704.db2.gz LHZNURJSVAGNDF-QMMMGPOBSA-N 1 1 198.266 -0.027 50 0 ABAAMO NC(=O)C[C@H]([NH3+])C(=O)N1CCCCC1 37481809 169153002 /nfs/dbraw/zinc/15/30/02/169153002.db2.gz HOJSISUKUFXLSG-ZETCQYMHSA-N 1 1 199.254 -0.798 50 0 ABAAMO NC(=O)C[C@@H]([NH3+])C(=O)N1CCCCC1 37481808 169153456 /nfs/dbraw/zinc/15/34/56/169153456.db2.gz HOJSISUKUFXLSG-SSDOTTSWSA-N 1 1 199.254 -0.798 50 0 ABAAMO NC(=O)NCCC[NH+]1CCOCC1 37389389 169158645 /nfs/dbraw/zinc/15/86/45/169158645.db2.gz UMLZJALTCYNZCE-UHFFFAOYSA-N 1 1 187.243 -0.623 50 0 ABAAMO [NH3+]C[C@H]1CN2CCC[C@H]2CO1 36092207 169216874 /nfs/dbraw/zinc/21/68/74/169216874.db2.gz JIAZNRIERWGWTE-YUMQZZPRSA-N 1 1 156.229 -0.192 50 0 in-vitro ABAAMO NC(=O)[C@@H]1CNCC[C@H]1[NH+]1CCC1 95704804 169161589 /nfs/dbraw/zinc/16/15/89/169161589.db2.gz XJVWVQNYDPRKHS-HTQZYQBOSA-N 1 1 183.255 -0.845 50 0 ABAAMO NC(=O)[C@@H]1C[NH2+]CC[C@H]1N1CCC1 95704804 169161590 /nfs/dbraw/zinc/16/15/90/169161590.db2.gz XJVWVQNYDPRKHS-HTQZYQBOSA-N 1 1 183.255 -0.845 50 0 ABAAMO NC(=O)[C@@H]1CSC[NH2+]1 19436249 169161782 /nfs/dbraw/zinc/16/17/82/169161782.db2.gz AIOMGEMZFLRFJE-VKHMYHEASA-N 1 1 132.188 -0.866 50 0 in-vitro ABAAMO NC(=O)[C@H]1CNCC[C@H]1[NH+]1CCC1 95704802 169163644 /nfs/dbraw/zinc/16/36/44/169163644.db2.gz XJVWVQNYDPRKHS-JGVFFNPUSA-N 1 1 183.255 -0.845 50 0 ABAAMO NC(=O)[C@H]1C[NH2+]CC[C@H]1N1CCC1 95704802 169163646 /nfs/dbraw/zinc/16/36/46/169163646.db2.gz XJVWVQNYDPRKHS-JGVFFNPUSA-N 1 1 183.255 -0.845 50 0 ABAAMO NC(=O)[C@H]1CSC[NH2+]1 19436251 169163691 /nfs/dbraw/zinc/16/36/91/169163691.db2.gz AIOMGEMZFLRFJE-GSVOUGTGSA-N 1 1 132.188 -0.866 50 0 in-vitro ABAAMO [NH3+]C1(CO)CCNCC1 40695558 169169325 /nfs/dbraw/zinc/16/93/25/169169325.db2.gz ZURVCSIUFWCRBK-UHFFFAOYSA-N 1 1 130.191 -0.940 50 0 in-vitro ABAAMO [NH3+]C1CC(N2CCC(O)CC2)C1 83137619 169172194 /nfs/dbraw/zinc/17/21/94/169172194.db2.gz IRIOCWZCRCLJGK-UHFFFAOYSA-N 1 1 170.256 -0.067 50 0 ABAAMO NCC(=O)NCC[NH+]1CCCCCC1 40768210 169174247 /nfs/dbraw/zinc/17/42/47/169174247.db2.gz BTPBNLAYZALPRH-UHFFFAOYSA-N 1 1 199.298 -0.063 50 0 in-vitro ABAAMO NCC(=O)NCC[NH+]1CCCCC1 49575446 169174733 /nfs/dbraw/zinc/17/47/33/169174733.db2.gz BYXNJTVXNDSSJD-UHFFFAOYSA-N 1 1 185.271 -0.453 50 0 ABAAMO [NH3+]CCC[N@H+]1CCC[C@H]1CO 57394904 169182068 /nfs/dbraw/zinc/18/20/68/169182068.db2.gz DKZYZXCBFQTPCF-QMMMGPOBSA-N 1 1 158.245 -0.208 50 0 in-vitro ABAAMO [NH3+]CCC[N@H+]1CCC[C@@H]1CO 57394901 169182462 /nfs/dbraw/zinc/18/24/62/169182462.db2.gz DKZYZXCBFQTPCF-MRVPVSSYSA-N 1 1 158.245 -0.208 50 0 in-vitro ABAAMO [NH3+]CCCN[C@@H]1CCS(=O)(=O)C1 35652472 169183661 /nfs/dbraw/zinc/18/36/61/169183661.db2.gz VKDWXKHHIBZVOK-SSDOTTSWSA-N 1 1 192.284 -0.888 50 0 ABAAMO [NH3+]CCCN[C@H]1CCS(=O)(=O)C1 35652473 169184188 /nfs/dbraw/zinc/18/41/88/169184188.db2.gz VKDWXKHHIBZVOK-ZETCQYMHSA-N 1 1 192.284 -0.888 50 0 ABAAMO [NH3+]CCC[C@]([NH3+])(C(=O)[O-])C(F)F 52971887 169184961 /nfs/dbraw/zinc/18/49/61/169184961.db2.gz VLCYCQAOQCDTCN-ZCFIWIBFSA-N 1 1 182.170 -0.228 50 0 fda ABAAMO [NH3+]CCC[C@@]([NH3+])(C(=O)[O-])C(F)F 53022902 169184998 /nfs/dbraw/zinc/18/49/98/169184998.db2.gz VLCYCQAOQCDTCN-LURJTMIESA-N 1 1 182.170 -0.228 50 0 fda ABAAMO [NH3+]CCCc1cn[nH]n1 82054255 169186203 /nfs/dbraw/zinc/18/62/03/169186203.db2.gz IRAYOVGHEWBMFZ-UHFFFAOYSA-N 1 1 126.163 -0.304 50 0 ABAAMO NCC[N@@H+]1CCC[C@@H](C(N)=O)C1 23093679 169186480 /nfs/dbraw/zinc/18/64/80/169186480.db2.gz QYHIPQYZJBJCQN-SSDOTTSWSA-N 1 1 171.244 -0.858 50 0 in-vitro ABAAMO NCC[N@H+]1CCC[C@@H](C(N)=O)C1 23093679 169186482 /nfs/dbraw/zinc/18/64/82/169186482.db2.gz QYHIPQYZJBJCQN-SSDOTTSWSA-N 1 1 171.244 -0.858 50 0 in-vitro ABAAMO [NH3+]CCCc1nc[nH]n1 42040917 169186568 /nfs/dbraw/zinc/18/65/68/169186568.db2.gz XGQWLORBOSWDGW-UHFFFAOYSA-N 1 1 126.163 -0.304 50 0 in-vitro ABAAMO NCC[N@@H+]1CCCC[C@@H]1CO 32445488 169187050 /nfs/dbraw/zinc/18/70/50/169187050.db2.gz RMUAPJQMCAJRQH-MRVPVSSYSA-N 1 1 158.245 -0.208 50 0 in-vitro ABAAMO NCC[N@H+]1CCCC[C@@H]1CO 32445488 169187051 /nfs/dbraw/zinc/18/70/51/169187051.db2.gz RMUAPJQMCAJRQH-MRVPVSSYSA-N 1 1 158.245 -0.208 50 0 in-vitro ABAAMO NCC[N@@H+]1CCC[C@H](C(N)=O)C1 23093680 169187108 /nfs/dbraw/zinc/18/71/08/169187108.db2.gz QYHIPQYZJBJCQN-ZETCQYMHSA-N 1 1 171.244 -0.858 50 0 in-vitro ABAAMO NCC[N@H+]1CCC[C@H](C(N)=O)C1 23093680 169187109 /nfs/dbraw/zinc/18/71/09/169187109.db2.gz QYHIPQYZJBJCQN-ZETCQYMHSA-N 1 1 171.244 -0.858 50 0 in-vitro ABAAMO NCC[N@@H+]1CCC[C@H](CO)C1 23093678 169187634 /nfs/dbraw/zinc/18/76/34/169187634.db2.gz QFUPBMCLHKJMPT-QMMMGPOBSA-N 1 1 158.245 -0.351 50 0 in-vitro ABAAMO NCC[N@H+]1CCC[C@H](CO)C1 23093678 169187635 /nfs/dbraw/zinc/18/76/35/169187635.db2.gz QFUPBMCLHKJMPT-QMMMGPOBSA-N 1 1 158.245 -0.351 50 0 in-vitro ABAAMO NCC[NH+]1CCC2(CC1)OCCO2 59973433 169187674 /nfs/dbraw/zinc/18/76/74/169187674.db2.gz AJMIEHWSRRZZFV-UHFFFAOYSA-N 1 1 186.255 -0.216 50 0 ABAAMO NCC[N@@H+]1CCC[C@@H](CO)C1 23093677 169187694 /nfs/dbraw/zinc/18/76/94/169187694.db2.gz QFUPBMCLHKJMPT-MRVPVSSYSA-N 1 1 158.245 -0.351 50 0 in-vitro ABAAMO NCC[N@H+]1CCC[C@@H](CO)C1 23093677 169187695 /nfs/dbraw/zinc/18/76/95/169187695.db2.gz QFUPBMCLHKJMPT-MRVPVSSYSA-N 1 1 158.245 -0.351 50 0 in-vitro ABAAMO NCC[N@@H+]1CCCC[C@H]1CO 32445489 169187760 /nfs/dbraw/zinc/18/77/60/169187760.db2.gz RMUAPJQMCAJRQH-QMMMGPOBSA-N 1 1 158.245 -0.208 50 0 in-vitro ABAAMO NCC[N@H+]1CCCC[C@H]1CO 32445489 169187761 /nfs/dbraw/zinc/18/77/61/169187761.db2.gz RMUAPJQMCAJRQH-QMMMGPOBSA-N 1 1 158.245 -0.208 50 0 in-vitro ABAAMO [NH3+]CC[NH2+]CCC(=O)[O-] 37637351 169189313 /nfs/dbraw/zinc/18/93/13/169189313.db2.gz NNLRDVBAHRQMHK-UHFFFAOYSA-N 1 1 132.163 -0.991 50 0 in-vitro ABAAMO [NH3+]CCNc1ncnc2[nH]cnc12 19471801 169190084 /nfs/dbraw/zinc/19/00/84/169190084.db2.gz JXVTUYYPCFOPJX-UHFFFAOYSA-N 1 1 178.199 -0.277 50 0 biogenic ABAAMO [NH3+]CCSc1cn[nH]n1 19087798 169193055 /nfs/dbraw/zinc/19/30/55/169193055.db2.gz KDWJZTNZTWBKFT-UHFFFAOYSA-N 1 1 144.203 -0.145 50 0 in-vitro ABAAMO Nc1[nH]c(CC[NH3+])c[nH+]1 31475272 169196941 /nfs/dbraw/zinc/19/69/41/169196941.db2.gz PDWGQCUSLDPUFM-UHFFFAOYSA-N 1 1 126.163 -0.507 50 0 ABAAMO [NH3+]CCc1ccn[nH]1 1028 169198247 /nfs/dbraw/zinc/19/82/47/169198247.db2.gz JXDFEQONERDKSS-UHFFFAOYSA-N 1 1 111.148 -0.089 50 0 world ABAAMO [NH3+]CCc1c[nH]nn1 82411811 169198956 /nfs/dbraw/zinc/19/89/56/169198956.db2.gz AABPWPFQPIDMQQ-UHFFFAOYSA-N 1 1 112.136 -0.694 50 0 in-vitro ABAAMO [NH3+]CCc1cnn[nH]1 82411811 169198958 /nfs/dbraw/zinc/19/89/58/169198958.db2.gz AABPWPFQPIDMQQ-UHFFFAOYSA-N 1 1 112.136 -0.694 50 0 in-vitro ABAAMO [NH3+]CCc1nc[nH]n1 3650211 169200399 /nfs/dbraw/zinc/20/03/99/169200399.db2.gz GQJKIUVXXQXJFO-UHFFFAOYSA-N 1 1 112.136 -0.694 50 0 in-vitro ABAAMO [NH3+]C[C@@H]([NH3+])CCC(=O)[O-] 38792051 169203199 /nfs/dbraw/zinc/20/31/99/169203199.db2.gz PQGAAJQIFBEYSA-BYPYZUCNSA-N 1 1 132.163 -0.863 50 0 in-vitro ABAAMO [NH3+]C[C@@H](CO)N1CCCC1 77260506 169203472 /nfs/dbraw/zinc/20/34/72/169203472.db2.gz VGVSKWBCZFLBPR-ZETCQYMHSA-N 1 1 144.218 -0.598 50 0 ABAAMO NC[C@@H]1CC2(CC[NH2+]1)OCCO2 95644175 169206915 /nfs/dbraw/zinc/20/69/15/169206915.db2.gz GTAHWJFPMQSLMO-ZETCQYMHSA-N 1 1 172.228 -0.560 50 0 ABAAMO NC[C@@H]1CCCC[N@@H+]1CCO 44557509 169207034 /nfs/dbraw/zinc/20/70/34/169207034.db2.gz VMKJCLXNVZNCPY-QMMMGPOBSA-N 1 1 158.245 -0.208 50 0 ABAAMO NC[C@@H]1CCCC[N@H+]1CCO 44557509 169207035 /nfs/dbraw/zinc/20/70/35/169207035.db2.gz VMKJCLXNVZNCPY-QMMMGPOBSA-N 1 1 158.245 -0.208 50 0 ABAAMO [NH3+]C[C@@H]1CCC[C@@H](CO)N1 95829277 169207407 /nfs/dbraw/zinc/20/74/07/169207407.db2.gz RTYTZZYIWQDEMR-BQBZGAKWSA-N 1 1 144.218 -0.552 50 0 in-vitro ABAAMO [NH3+]C[C@@H]1CCC[C@H](CO)N1 95829279 169207466 /nfs/dbraw/zinc/20/74/66/169207466.db2.gz RTYTZZYIWQDEMR-NKWVEPMBSA-N 1 1 144.218 -0.552 50 0 in-vitro ABAAMO NC[C@@H]1CCC[N@@H+]1CCCO 69626336 169207923 /nfs/dbraw/zinc/20/79/23/169207923.db2.gz RAYGQIXIIBTRCF-QMMMGPOBSA-N 1 1 158.245 -0.208 50 0 ABAAMO NC[C@@H]1CCC[N@H+]1CCCO 69626336 169207924 /nfs/dbraw/zinc/20/79/24/169207924.db2.gz RAYGQIXIIBTRCF-QMMMGPOBSA-N 1 1 158.245 -0.208 50 0 ABAAMO NC[C@@H]1CSCC[NH2+]1 34069365 169209264 /nfs/dbraw/zinc/20/92/64/169209264.db2.gz XQQOTDHTMBHKRA-RXMQYKEDSA-N 1 1 132.232 -0.350 50 0 in-vitro ABAAMO [NH3+]C[C@@H]1CN2CCCN1CC2 76591253 169209399 /nfs/dbraw/zinc/20/93/99/169209399.db2.gz XHAUNLNGFVMFRR-MRVPVSSYSA-N 1 1 155.245 -0.665 50 0 in-vitro ABAAMO [NH3+]C[C@@H]1CN2CCC[C@H]2CO1 36092206 169209429 /nfs/dbraw/zinc/20/94/29/169209429.db2.gz JIAZNRIERWGWTE-JGVFFNPUSA-N 1 1 156.229 -0.192 50 0 in-vitro ABAAMO [NH3+]C[C@@H]1CN2CCC[C@@H]2CO1 32005776 169209579 /nfs/dbraw/zinc/20/95/79/169209579.db2.gz JIAZNRIERWGWTE-HTQZYQBOSA-N 1 1 156.229 -0.192 50 0 in-vitro ABAAMO [NH3+]C[C@H](CO)N1CCCC1 77260507 169211206 /nfs/dbraw/zinc/21/12/06/169211206.db2.gz VGVSKWBCZFLBPR-SSDOTTSWSA-N 1 1 144.218 -0.598 50 0 ABAAMO [NH3+]C[C@@]1(O)C[NH+]2CCC1CC2 34364650 169211992 /nfs/dbraw/zinc/21/19/92/169211992.db2.gz UONKGCZCROZZCD-MRVPVSSYSA-N 1 1 156.229 -0.598 50 0 in-vitro ABAAMO NC[C@@]1(O)C[NH+]2CCC1CC2 34364650 169211994 /nfs/dbraw/zinc/21/19/94/169211994.db2.gz UONKGCZCROZZCD-MRVPVSSYSA-N 1 1 156.229 -0.598 50 0 in-vitro ABAAMO [NH3+]C[C@H]([NH3+])CCC(=O)[O-] 43861775 169212016 /nfs/dbraw/zinc/21/20/16/169212016.db2.gz PQGAAJQIFBEYSA-SCSAIBSYSA-N 1 1 132.163 -0.863 50 0 in-vitro ABAAMO [NH3+]C[C@H](O)c1cnc[nH]1 5116927 169214471 /nfs/dbraw/zinc/21/44/71/169214471.db2.gz BGQUJROFLRFZDN-YFKPBYRVSA-N 1 1 127.147 -0.598 50 0 ABAAMO NC[C@H]1CCC[N@@H+]1CCCO 69626333 169214684 /nfs/dbraw/zinc/21/46/84/169214684.db2.gz RAYGQIXIIBTRCF-MRVPVSSYSA-N 1 1 158.245 -0.208 50 0 ABAAMO NC[C@H]1CCC[N@H+]1CCCO 69626333 169214685 /nfs/dbraw/zinc/21/46/85/169214685.db2.gz RAYGQIXIIBTRCF-MRVPVSSYSA-N 1 1 158.245 -0.208 50 0 ABAAMO NC[C@H]1CCCC[N@@H+]1CCO 44557512 169214692 /nfs/dbraw/zinc/21/46/92/169214692.db2.gz VMKJCLXNVZNCPY-MRVPVSSYSA-N 1 1 158.245 -0.208 50 0 ABAAMO NC[C@H]1CCCC[N@H+]1CCO 44557512 169214693 /nfs/dbraw/zinc/21/46/93/169214693.db2.gz VMKJCLXNVZNCPY-MRVPVSSYSA-N 1 1 158.245 -0.208 50 0 ABAAMO NC[C@H]1CC2(CC[NH2+]1)OCCO2 95644176 169215440 /nfs/dbraw/zinc/21/54/40/169215440.db2.gz GTAHWJFPMQSLMO-SSDOTTSWSA-N 1 1 172.228 -0.560 50 0 ABAAMO [NH3+]C[C@H]1CCC[C@@H](CO)N1 95829275 169215682 /nfs/dbraw/zinc/21/56/82/169215682.db2.gz RTYTZZYIWQDEMR-RQJHMYQMSA-N 1 1 144.218 -0.552 50 0 in-vitro ABAAMO [NH3+]Cc1cnc[nH]1 13740240 169218647 /nfs/dbraw/zinc/21/86/47/169218647.db2.gz MPCYZPCWSYUWMJ-UHFFFAOYSA-N 1 1 97.121 -0.132 50 0 in-vitro ABAAMO NC(=O)c1cc(C[NH3+])on1 22203912 169219303 /nfs/dbraw/zinc/21/93/03/169219303.db2.gz PYMWWSDWIWAHMF-UHFFFAOYSA-N 1 1 141.130 -0.768 50 0 in-vitro ABAAMO [NH3+]Cc1cn[nH]n1 26506827 169225393 /nfs/dbraw/zinc/22/53/93/169225393.db2.gz HKFJQCFGHPMXLQ-UHFFFAOYSA-N 1 1 98.109 -0.737 50 0 in-vitro ABAAMO [NH3+]Cc1cnn[nH]1 26506827 169225394 /nfs/dbraw/zinc/22/53/94/169225394.db2.gz HKFJQCFGHPMXLQ-UHFFFAOYSA-N 1 1 98.109 -0.737 50 0 in-vitro ABAAMO [NH3+]Cc1nc(-c2ccc(=O)[nH]c2)no1 107263501 169228241 /nfs/dbraw/zinc/22/82/41/169228241.db2.gz JWHIESDKKQECNZ-UHFFFAOYSA-N 1 1 192.178 -0.116 50 0 ABAAMO [NH3+]Cc1nc(-c2cnccn2)no1 37370102 169228485 /nfs/dbraw/zinc/22/84/85/169228485.db2.gz SWHSAWZNCSKHPX-UHFFFAOYSA-N 1 1 177.167 -0.015 50 0 ABAAMO NC(=O)c1csc(C[NH3+])n1 39065157 169228962 /nfs/dbraw/zinc/22/89/62/169228962.db2.gz VXKQIPWHZSQXLJ-UHFFFAOYSA-N 1 1 157.198 -0.299 50 0 ABAAMO [NH3+]Cc1nc(-c2ncccn2)no1 29866015 169229686 /nfs/dbraw/zinc/22/96/86/169229686.db2.gz XIHCCFHPOUDIPQ-UHFFFAOYSA-N 1 1 177.167 -0.015 50 0 in-vitro ABAAMO [NH3+]Cc1ncno1 20417405 169230890 /nfs/dbraw/zinc/23/08/90/169230890.db2.gz AINQZASTEZLOKN-UHFFFAOYSA-N 1 1 99.093 -0.472 50 0 ABAAMO [NH3+]Cc1nc2ncccn2n1 70461080 169230909 /nfs/dbraw/zinc/23/09/09/169230909.db2.gz DTRJVFJKFMYHCB-UHFFFAOYSA-N 1 1 149.157 -0.417 50 0 ABAAMO [NH3+]Cc1ncon1 20357702 169230998 /nfs/dbraw/zinc/23/09/98/169230998.db2.gz UXYVSDKZZNSXRF-UHFFFAOYSA-N 1 1 99.093 -0.472 50 0 in-vitro ABAAMO Nc1nnc(C[NH3+])o1 82522223 169232162 /nfs/dbraw/zinc/23/21/62/169232162.db2.gz ATFIONXPTSCYGR-UHFFFAOYSA-N 1 1 114.108 -0.890 50 0 in-vitro ABAAMO [NH3+]Cc1nnc(N2CCOCC2)o1 11587223 169232295 /nfs/dbraw/zinc/23/22/95/169232295.db2.gz ZWQQTSYPDGSXMW-UHFFFAOYSA-N 1 1 184.199 -0.635 50 0 ABAAMO [NH3+]Cc1noc(C(=O)NC2CC2)n1 34924901 169232449 /nfs/dbraw/zinc/23/24/49/169232449.db2.gz LSAYAJUEWXFYPR-UHFFFAOYSA-N 1 1 182.183 -0.580 50 0 ABAAMO [NH3+]Cc1noc([C@H]2CCC(=O)N2)n1 169676252 169232627 /nfs/dbraw/zinc/23/26/27/169232627.db2.gz YWYIFZQJRLTEKN-SCSAIBSYSA-N 1 1 182.183 -0.521 50 0 ABAAMO [NH3+]Cc1noc(CNC(=O)C2CC2)n1 169676249 169232824 /nfs/dbraw/zinc/23/28/24/169232824.db2.gz ZZKWZGBLLRKTML-UHFFFAOYSA-N 1 1 196.210 -0.446 50 0 ABAAMO [NH3+]Cc1nnco1 4205192 169233028 /nfs/dbraw/zinc/23/30/28/169233028.db2.gz FLOHHSLSDRAFET-UHFFFAOYSA-N 1 1 99.093 -0.472 50 0 ABAAMO [NH3+]Cc1noc([C@@H]2CCC(=O)N2)n1 169676251 169233206 /nfs/dbraw/zinc/23/32/06/169233206.db2.gz YWYIFZQJRLTEKN-BYPYZUCNSA-N 1 1 182.183 -0.521 50 0 ABAAMO [NH3+]Cc1nncs1 2548452 169233283 /nfs/dbraw/zinc/23/32/83/169233283.db2.gz MGOALIGCJKNQBC-UHFFFAOYSA-N 1 1 115.161 -0.003 50 0 ABAAMO NNc1ccnc[nH+]1 25491315 169239046 /nfs/dbraw/zinc/23/90/46/169239046.db2.gz QIEQDFYXVYQLLU-UHFFFAOYSA-N 1 1 110.120 -0.238 50 0 in-vitro ABAAMO NNc1[nH+]cnc2n[nH]cc12 18208063 169239465 /nfs/dbraw/zinc/23/94/65/169239465.db2.gz NAGASGZGPPRZKI-UHFFFAOYSA-N 1 1 150.145 -0.362 50 0 ABAAMO NNc1[nH+]cnc2[nH]cnc12 2383126 169239751 /nfs/dbraw/zinc/23/97/51/169239751.db2.gz IUEISQYNCXVHTJ-UHFFFAOYSA-N 1 1 150.145 -0.362 50 0 biogenic,in-vitro ABAAMO NNc1[nH+]cnc(Cl)c1N 2523006 169240008 /nfs/dbraw/zinc/24/00/08/169240008.db2.gz ROYDODCAYOBXEU-UHFFFAOYSA-N 1 1 159.580 -0.002 50 0 in-vitro ABAAMO [NH3+][C@@H](CO)CN1CCCC1 72233206 169244236 /nfs/dbraw/zinc/24/42/36/169244236.db2.gz PAXFDMRAONCIIP-SSDOTTSWSA-N 1 1 144.218 -0.598 50 0 in-vitro ABAAMO N[C@@H](CO)C[NH+]1CCCCC1 82718296 169244721 /nfs/dbraw/zinc/24/47/21/169244721.db2.gz PDPYKSTUOSULEA-MRVPVSSYSA-N 1 1 158.245 -0.208 50 0 in-vitro ABAAMO N[C@@H]1CC=CC[C@H]1[NH3+] 19367324 169250627 /nfs/dbraw/zinc/25/06/27/169250627.db2.gz ZDENNVQHCXLZDN-PHDIDXHHSA-N 1 1 112.176 -0.009 50 0 ABAAMO [NH3+][C@@H]1CCC[N@H+](CCC(=O)[O-])C1 41029949 169252127 /nfs/dbraw/zinc/25/21/27/169252127.db2.gz AZZCSPJFBBVHTN-SSDOTTSWSA-N 1 1 172.228 -0.116 50 0 ABAAMO [NH3+][C@@H]1CCC[N@@H+](CCC(=O)[O-])C1 41029949 169252128 /nfs/dbraw/zinc/25/21/28/169252128.db2.gz AZZCSPJFBBVHTN-SSDOTTSWSA-N 1 1 172.228 -0.116 50 0 ABAAMO N[C@@H]1CCC[NH2+]C1 19361605 169252492 /nfs/dbraw/zinc/25/24/92/169252492.db2.gz PEUGKEHLRUVPAN-RXMQYKEDSA-N 1 1 100.165 -0.303 50 0 in-vitro ABAAMO N[C@@H]1CCC[C@H]1[NH3+] 19367535 169252807 /nfs/dbraw/zinc/25/28/07/169252807.db2.gz MYJQGGALXPHWLV-RFZPGFLSSA-N 1 1 100.165 -0.175 50 0 in-vitro ABAAMO [NH3+][C@@H]1CCOC1=O 34781669 169254704 /nfs/dbraw/zinc/25/47/04/169254704.db2.gz QJPWUUJVYOJNMH-GSVOUGTGSA-N 1 1 101.105 -0.739 50 0 endogenous,in-man ABAAMO [NH3+][C@@H]1CCc2n[nH]nc2C1 18560481 169256805 /nfs/dbraw/zinc/25/68/05/169256805.db2.gz JUCFMYMHMYJBMF-SCSAIBSYSA-N 1 1 138.174 -0.379 50 0 ABAAMO [NH3+][C@@H]1CCc2[nH]nnc2C1 18560481 169256807 /nfs/dbraw/zinc/25/68/07/169256807.db2.gz JUCFMYMHMYJBMF-SCSAIBSYSA-N 1 1 138.174 -0.379 50 0 ABAAMO [NH3+][C@@]1(C(=O)[O-])CCC[NH2+]C1 34278546 169260948 /nfs/dbraw/zinc/26/09/48/169260948.db2.gz OTBMCEBXMHDZCS-LURJTMIESA-N 1 1 144.174 -0.848 50 0 ABAAMO [NH3+][C@H](CO)CN1CCCC1 72233205 169264711 /nfs/dbraw/zinc/26/47/11/169264711.db2.gz PAXFDMRAONCIIP-ZETCQYMHSA-N 1 1 144.218 -0.598 50 0 in-vitro ABAAMO N[C@H](CO)C[NH+]1CCCCC1 82718294 169265321 /nfs/dbraw/zinc/26/53/21/169265321.db2.gz PDPYKSTUOSULEA-QMMMGPOBSA-N 1 1 158.245 -0.208 50 0 in-vitro ABAAMO N[C@H]1CC=CC[C@@H]1[NH3+] 19361527 169271295 /nfs/dbraw/zinc/27/12/95/169271295.db2.gz ZDENNVQHCXLZDN-WDSKDSINSA-N 1 1 112.176 -0.009 50 0 ABAAMO [NH3+][C@H]1CCC[N@H+](CCC(=O)[O-])C1 41029948 169271861 /nfs/dbraw/zinc/27/18/61/169271861.db2.gz AZZCSPJFBBVHTN-ZETCQYMHSA-N 1 1 172.228 -0.116 50 0 ABAAMO [NH3+][C@H]1CCC[N@@H+](CCC(=O)[O-])C1 41029948 169271862 /nfs/dbraw/zinc/27/18/62/169271862.db2.gz AZZCSPJFBBVHTN-ZETCQYMHSA-N 1 1 172.228 -0.116 50 0 ABAAMO N[C@H]1CCC[NH2+]C1 19361607 169272872 /nfs/dbraw/zinc/27/28/72/169272872.db2.gz PEUGKEHLRUVPAN-YFKPBYRVSA-N 1 1 100.165 -0.303 50 0 in-vitro ABAAMO N[C@H]1CCC[C@@H]1[NH3+] 19366145 169273280 /nfs/dbraw/zinc/27/32/80/169273280.db2.gz MYJQGGALXPHWLV-WHFBIAKZSA-N 1 1 100.165 -0.175 50 0 in-vitro ABAAMO N[C@@H]1CCC[C@@H]1[NH3+] 5848806 169273699 /nfs/dbraw/zinc/27/36/99/169273699.db2.gz MYJQGGALXPHWLV-SYDPRGILSA-N 1 1 100.165 -0.175 50 0 in-vitro ABAAMO N[C@H]1CCC[C@H]1[NH3+] 5848806 169273700 /nfs/dbraw/zinc/27/37/00/169273700.db2.gz MYJQGGALXPHWLV-SYDPRGILSA-N 1 1 100.165 -0.175 50 0 in-vitro ABAAMO [NH3+][C@H]1CCOC1=O 34689286 169275251 /nfs/dbraw/zinc/27/52/51/169275251.db2.gz QJPWUUJVYOJNMH-VKHMYHEASA-N 1 1 101.105 -0.739 50 0 endogenous,in-man ABAAMO [NH3+][C@H]1CCc2n[nH]nc2C1 18560483 169276940 /nfs/dbraw/zinc/27/69/40/169276940.db2.gz JUCFMYMHMYJBMF-BYPYZUCNSA-N 1 1 138.174 -0.379 50 0 ABAAMO [NH3+][C@H]1CCc2[nH]nnc2C1 18560483 169276942 /nfs/dbraw/zinc/27/69/42/169276942.db2.gz JUCFMYMHMYJBMF-BYPYZUCNSA-N 1 1 138.174 -0.379 50 0 ABAAMO N[C@H]1COC[C@@H]1[NH+]1CCCC1 29866056 169277533 /nfs/dbraw/zinc/27/75/33/169277533.db2.gz MPUPFMVCVAXZKQ-YUMQZZPRSA-N 1 1 156.229 -0.192 50 0 in-vitro ABAAMO [NH3+][C@]1(C(=O)[O-])CCC[NH2+]C1 34278545 169281379 /nfs/dbraw/zinc/28/13/79/169281379.db2.gz OTBMCEBXMHDZCS-ZCFIWIBFSA-N 1 1 144.174 -0.848 50 0 ABAAMO Nc1c[nH]c[nH+]1 12958660 169284541 /nfs/dbraw/zinc/28/45/41/169284541.db2.gz QRZMXADUXZADTF-UHFFFAOYSA-N 1 1 83.094 -0.008 50 0 endogenous,in-man ABAAMO Nc1cc(N)[nH+]cn1 967323 169286797 /nfs/dbraw/zinc/28/67/97/169286797.db2.gz MISVBCMQSJUHMH-UHFFFAOYSA-N 1 1 110.120 -0.359 50 0 in-vitro ABAAMO Nc1cc(N)[nH+]c(N)n1 1511101 169286830 /nfs/dbraw/zinc/28/68/30/169286830.db2.gz JTTIOYHBNXDJOD-UHFFFAOYSA-N 1 1 125.135 -0.777 50 0 in-vitro ABAAMO Nc1cc[nH+]nc1N 2023828 169300790 /nfs/dbraw/zinc/30/07/90/169300790.db2.gz BXFLYXZXQZSHOZ-UHFFFAOYSA-N 1 1 110.120 -0.359 50 0 ABAAMO Nc1nc(N)[nH+]c(NC2CC2)n1 1239 169306100 /nfs/dbraw/zinc/30/61/00/169306100.db2.gz LVQDKIWDGQRHTE-UHFFFAOYSA-N 1 1 166.188 -0.390 50 0 endogenous,world ABAAMO Nc1nc(N)c(CO)c[nH+]1 13281672 169308408 /nfs/dbraw/zinc/30/84/08/169308408.db2.gz MMDZZHAZMNJFMW-UHFFFAOYSA-N 1 1 140.146 -0.867 50 0 ABAAMO Nc1nc(N2CC[C@@H](O)C2)cc[nH+]1 72192651 169308557 /nfs/dbraw/zinc/30/85/57/169308557.db2.gz YCLPKWQFFNHWTQ-ZCFIWIBFSA-N 1 1 180.211 -0.370 50 0 ABAAMO Nc1nc(N)c(O)c[nH+]1 13829353 169308859 /nfs/dbraw/zinc/30/88/59/169308859.db2.gz YQGHJCYLMLPCCB-UHFFFAOYSA-N 1 1 126.119 -0.653 50 0 ABAAMO Nc1nc(N2CC[C@H](O)C2)cc[nH+]1 72192650 169309355 /nfs/dbraw/zinc/30/93/55/169309355.db2.gz YCLPKWQFFNHWTQ-LURJTMIESA-N 1 1 180.211 -0.370 50 0 ABAAMO Nc1ncnc2c1C[NH2+]C2 21982272 169309968 /nfs/dbraw/zinc/30/99/68/169309968.db2.gz IQYHIELCNXQLGM-UHFFFAOYSA-N 1 1 136.158 -0.338 50 0 in-vitro ABAAMO O=C(C1CC[NH2+]CC1)N1CCNCC1 32021112 169317658 /nfs/dbraw/zinc/31/76/58/169317658.db2.gz LEBFHRAQVDYHQE-UHFFFAOYSA-N 1 1 197.282 -0.582 50 0 in-vitro ABAAMO O=C(CC[NH+]1CCOCC1)NC1CC1 58309357 169318298 /nfs/dbraw/zinc/31/82/98/169318298.db2.gz WBTWBJRSXABHIR-UHFFFAOYSA-N 1 1 198.266 -0.013 50 0 ABAAMO O=C(C[NH+]1CCCC1)N1CCNCC1 19685369 169320125 /nfs/dbraw/zinc/32/01/25/169320125.db2.gz JSXNAFSAVGIEML-UHFFFAOYSA-N 1 1 197.282 -0.486 50 0 in-vitro ABAAMO O=C([O-])CC[N@H+]1CCC[NH2+]CC1 20286763 169338710 /nfs/dbraw/zinc/33/87/10/169338710.db2.gz TZKGUPADPXLVQP-UHFFFAOYSA-N 1 1 172.228 -0.244 50 0 ABAAMO O=C([O-])C[N@H+]1CCC[NH2+]CC1 35676556 169340737 /nfs/dbraw/zinc/34/07/37/169340737.db2.gz XORVJCHDZRIULZ-UHFFFAOYSA-N 1 1 158.201 -0.634 50 0 in-vitro ABAAMO O=C([O-])[C@@H]1CCC[N@@H+]1[C@@H]1CC[NH2+]C1 47844139 169346594 /nfs/dbraw/zinc/34/65/94/169346594.db2.gz LQAKNSJXZVNHPI-SFYZADRCSA-N 1 1 184.239 -0.103 50 0 ABAAMO O=C([O-])[C@@H]1CCC[N@H+]1[C@@H]1CC[NH2+]C1 47844139 169346595 /nfs/dbraw/zinc/34/65/95/169346595.db2.gz LQAKNSJXZVNHPI-SFYZADRCSA-N 1 1 184.239 -0.103 50 0 ABAAMO O=C([O-])[C@@H]1CCC[N@@H+]1[C@H]1CC[NH2+]C1 101271656 169347138 /nfs/dbraw/zinc/34/71/38/169347138.db2.gz LQAKNSJXZVNHPI-YUMQZZPRSA-N 1 1 184.239 -0.103 50 0 ABAAMO O=C([O-])[C@@H]1CCC[N@H+]1[C@H]1CC[NH2+]C1 101271656 169347140 /nfs/dbraw/zinc/34/71/40/169347140.db2.gz LQAKNSJXZVNHPI-YUMQZZPRSA-N 1 1 184.239 -0.103 50 0 ABAAMO O=C([O-])[C@H]1CCC[N@@H+]1[C@H]1CC[NH2+]C1 101271659 169351514 /nfs/dbraw/zinc/35/15/14/169351514.db2.gz LQAKNSJXZVNHPI-JGVFFNPUSA-N 1 1 184.239 -0.103 50 0 ABAAMO O=C([O-])[C@H]1CCC[N@H+]1[C@H]1CC[NH2+]C1 101271659 169351515 /nfs/dbraw/zinc/35/15/15/169351515.db2.gz LQAKNSJXZVNHPI-JGVFFNPUSA-N 1 1 184.239 -0.103 50 0 ABAAMO O=C([O-])[C@H]1CCC[N@@H+]1[C@@H]1CC[NH2+]C1 47844137 169352271 /nfs/dbraw/zinc/35/22/71/169352271.db2.gz LQAKNSJXZVNHPI-HTQZYQBOSA-N 1 1 184.239 -0.103 50 0 ABAAMO O=C([O-])[C@H]1CCC[N@H+]1[C@@H]1CC[NH2+]C1 47844137 169352273 /nfs/dbraw/zinc/35/22/73/169352273.db2.gz LQAKNSJXZVNHPI-HTQZYQBOSA-N 1 1 184.239 -0.103 50 0 ABAAMO [NH3+]C[C@H]1CN2CCCN1CC2 225388275 169216997 /nfs/dbraw/zinc/21/69/97/169216997.db2.gz XHAUNLNGFVMFRR-QMMMGPOBSA-N 1 1 155.245 -0.665 50 0 in-vitro ABAAMO NC[C@H]1CSCC[NH2+]1 34069364 169217622 /nfs/dbraw/zinc/21/76/22/169217622.db2.gz XQQOTDHTMBHKRA-YFKPBYRVSA-N 1 1 132.232 -0.350 50 0 in-vitro ABAAMO [NH3+]C[C@H]1CN2CCC[C@@H]2CO1 32005779 169217674 /nfs/dbraw/zinc/21/76/74/169217674.db2.gz JIAZNRIERWGWTE-SFYZADRCSA-N 1 1 156.229 -0.192 50 0 in-vitro ABAAMO O=C([C@@H]1COCC[NH2+]1)N1CCCC1 77010930 169361393 /nfs/dbraw/zinc/36/13/93/169361393.db2.gz MODHXEXNYOANLO-QMMMGPOBSA-N 1 1 184.239 -0.403 50 0 ABAAMO O=C([C@H]1COCC[NH2+]1)N1CCCC1 77010937 169362840 /nfs/dbraw/zinc/36/28/40/169362840.db2.gz MODHXEXNYOANLO-MRVPVSSYSA-N 1 1 184.239 -0.403 50 0 ABAAMO O=C1CCC2(CC1)[NH2+]CCNC2=O 66054969 169369939 /nfs/dbraw/zinc/36/99/39/169369939.db2.gz QVQMRAGGHIOTLV-UHFFFAOYSA-N 1 1 182.223 -0.412 50 0 in-vitro ABAAMO O=C1CCC[NH2+]C1 12955298 169371889 /nfs/dbraw/zinc/37/18/89/169371889.db2.gz USISRUCGEISZIB-UHFFFAOYSA-N 1 1 99.133 -0.061 50 0 in-vitro ABAAMO O=C1CC[NH2+]CN1 104613231 169373338 /nfs/dbraw/zinc/37/33/38/169373338.db2.gz HABIAKDIZVCTLU-UHFFFAOYSA-N 1 1 100.121 -0.947 50 0 ABAAMO O=C1CC[N@H+](C2CC2)CCN1 72313668 169373695 /nfs/dbraw/zinc/37/36/95/169373695.db2.gz SERFALWWEPVOSQ-UHFFFAOYSA-N 1 1 154.213 -0.029 50 0 in-vitro ABAAMO O=C1CCOC[C@H]1C[NH+]1CCOCC1 44396377 169374655 /nfs/dbraw/zinc/37/46/55/169374655.db2.gz RUQWKCMPIRETFG-SECBINFHSA-N 1 1 199.250 -0.076 50 0 ABAAMO O=C1CCOC[C@@H]1C[NH+]1CCOCC1 44396376 169375144 /nfs/dbraw/zinc/37/51/44/169375144.db2.gz RUQWKCMPIRETFG-VIFPVBQESA-N 1 1 199.250 -0.076 50 0 ABAAMO O=C1CC[C@@H]([NH+]2CCNCC2)CCN1 299805217 169375481 /nfs/dbraw/zinc/37/54/81/169375481.db2.gz DAJNGANBLRUIIS-SECBINFHSA-N 1 1 197.282 -0.440 50 0 ABAAMO O=C1CC[C@H]([NH+]2CCNCC2)CCN1 299805218 169376699 /nfs/dbraw/zinc/37/66/99/169376699.db2.gz DAJNGANBLRUIIS-VIFPVBQESA-N 1 1 197.282 -0.440 50 0 ABAAMO O=C1C[N@H+](C[C@H]2CCOC2)CCN1 335519970 169377071 /nfs/dbraw/zinc/37/70/71/169377071.db2.gz JZBJUXIAENGMDU-MRVPVSSYSA-N 1 1 184.239 -0.545 50 0 ABAAMO O=C1C[N@@H+](C[C@H]2CCOC2)CCN1 335519970 169377072 /nfs/dbraw/zinc/37/70/72/169377072.db2.gz JZBJUXIAENGMDU-MRVPVSSYSA-N 1 1 184.239 -0.545 50 0 ABAAMO O=C1C[N@H+]2CCC[C@@H]2CN1 18506842 169377137 /nfs/dbraw/zinc/37/71/37/169377137.db2.gz SKVZOGYWWGUUFL-ZCFIWIBFSA-N 1 1 140.186 -0.419 50 0 in-vitro ABAAMO O=C1C[N@@H+]2CCCC[C@H]2CN1 1722059 169377351 /nfs/dbraw/zinc/37/73/51/169377351.db2.gz CSBUPKXPDSKABE-ZETCQYMHSA-N 1 1 154.213 -0.029 50 0 in-vitro ABAAMO O=C1C[N@H+]2CCCC[C@H]2CN1 1722059 169377352 /nfs/dbraw/zinc/37/73/52/169377352.db2.gz CSBUPKXPDSKABE-ZETCQYMHSA-N 1 1 154.213 -0.029 50 0 in-vitro ABAAMO 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in-vitro ABAAMO O=C1C[NH2+]CCN1CC1CC1 70918405 169378804 /nfs/dbraw/zinc/37/88/04/169378804.db2.gz TTWCBUXYQFCELW-UHFFFAOYSA-N 1 1 154.213 -0.172 50 0 ABAAMO O=C1C[NH2+]CC2(CC2)N1 66323470 169378880 /nfs/dbraw/zinc/37/88/80/169378880.db2.gz JTVPAPLJEHMQMX-UHFFFAOYSA-N 1 1 126.159 -0.762 50 0 in-vitro ABAAMO O=C1C[NH2+]CC2(CCC2)N1 95743464 169378918 /nfs/dbraw/zinc/37/89/18/169378918.db2.gz TWGRGYAXVAYVJF-UHFFFAOYSA-N 1 1 140.186 -0.372 50 0 ABAAMO O=C1C[NH2+]CCN1C1CCOCC1 70651400 169378976 /nfs/dbraw/zinc/37/89/76/169378976.db2.gz DSOLFSSRDLXUTP-UHFFFAOYSA-N 1 1 184.239 -0.403 50 0 ABAAMO O=C1C[NH2+]CCN1CC(F)(F)F 70651342 169378992 /nfs/dbraw/zinc/37/89/92/169378992.db2.gz MNFSDWBHKIHKIT-UHFFFAOYSA-N 1 1 182.145 -0.020 50 0 in-vitro ABAAMO O=C1NCCC[N@H+]2CCC[C@H]12 39115563 169385174 /nfs/dbraw/zinc/38/51/74/169385174.db2.gz XODXWMXYGYWAQL-SSDOTTSWSA-N 1 1 154.213 -0.029 50 0 in-vitro ABAAMO O=C1NCCC[N@H+]2CCC[C@@H]12 39115564 169385454 /nfs/dbraw/zinc/38/54/54/169385454.db2.gz 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172.228 -0.245 50 0 in-vitro ABAAMO CN1CCC([NH2+]CC(N)=O)CC1 20285784 171039010 /nfs/dbraw/zinc/03/90/10/171039010.db2.gz FOUBMAFOASEEML-UHFFFAOYSA-N 1 1 171.244 -0.845 50 0 ABAAMO [NH3+]C1CCN(CCO)CC1 22178285 171042118 /nfs/dbraw/zinc/04/21/18/171042118.db2.gz NMWIFNPFFNFXPB-UHFFFAOYSA-N 1 1 144.218 -0.598 50 0 in-vitro ABAAMO C[C@H]1C[N@H+]2C[C@H](O)C[C@H]2CN1 22464632 171043349 /nfs/dbraw/zinc/04/33/49/171043349.db2.gz XQEKTFPFYZIXMT-BIIVOSGPSA-N 1 1 156.229 -0.587 50 0 in-vitro ABAAMO O=c1[nH][nH]c2c1C[NH2+]CC2 25949909 171044324 /nfs/dbraw/zinc/04/43/24/171044324.db2.gz AMUAVKXIRPMUBN-UHFFFAOYSA-N 1 1 139.158 -0.239 50 0 in-vitro ABAAMO C[C@H]1C[N@H+]2C[C@H](O)C[C@@H]2CN1 32919528 171050424 /nfs/dbraw/zinc/05/04/24/171050424.db2.gz XQEKTFPFYZIXMT-XLPZGREQSA-N 1 1 156.229 -0.587 50 0 in-vitro ABAAMO C[N@@H+]1CCO[C@@H](CO)C1 32915158 171050524 /nfs/dbraw/zinc/05/05/24/171050524.db2.gz VGTADGNSGCICTA-ZCFIWIBFSA-N 1 1 131.175 -0.691 50 0 in-vitro ABAAMO C[N@H+]1CCO[C@@H](CO)C1 32915158 171050525 /nfs/dbraw/zinc/05/05/25/171050525.db2.gz VGTADGNSGCICTA-ZCFIWIBFSA-N 1 1 131.175 -0.691 50 0 in-vitro ABAAMO C[NH+]1CC(O)C1 34161146 171052976 /nfs/dbraw/zinc/05/29/76/171052976.db2.gz IJVQAJHYYRVZNE-UHFFFAOYSA-N 1 1 87.122 -0.707 50 0 in-vitro ABAAMO C[N@H+]1CCOC[C@@H](O)C1 34195476 171053819 /nfs/dbraw/zinc/05/38/19/171053819.db2.gz VACMNLFBSCQQTQ-LURJTMIESA-N 1 1 131.175 -0.691 50 0 ABAAMO C[N@H+]1CCOC[C@H](O)C1 34195474 171053836 /nfs/dbraw/zinc/05/38/36/171053836.db2.gz VACMNLFBSCQQTQ-ZCFIWIBFSA-N 1 1 131.175 -0.691 50 0 ABAAMO NC[C@]1(O)C[NH+]2CCC1CC2 34364648 171054933 /nfs/dbraw/zinc/05/49/33/171054933.db2.gz UONKGCZCROZZCD-QMMMGPOBSA-N 1 1 156.229 -0.598 50 0 in-vitro ABAAMO C1C[NH2+]C2(CC2)CN1 34536993 171055784 /nfs/dbraw/zinc/05/57/84/171055784.db2.gz RLPYXXBIHMUZRE-UHFFFAOYSA-N 1 1 112.176 -0.288 50 0 ABAAMO CC(C)OC(=O)C[NH3+] 35250750 171058402 /nfs/dbraw/zinc/05/84/02/171058402.db2.gz YLGOWOYJZYKTDO-UHFFFAOYSA-N 1 1 117.148 -0.103 50 0 in-vitro ABAAMO NCC1([NH3+])CCOCC1 36304943 171060419 /nfs/dbraw/zinc/06/04/19/171060419.db2.gz QASGCEYWUQMUCV-UHFFFAOYSA-N 1 1 130.191 -0.547 50 0 in-vitro ABAAMO NC1(C[NH3+])CC1 36458485 171061791 /nfs/dbraw/zinc/06/17/91/171061791.db2.gz JATTWGKYNBEIMH-UHFFFAOYSA-N 1 1 86.138 -0.564 50 0 in-vitro ABAAMO NC(=S)C[NH+]1CCNCC1 38478317 171069383 /nfs/dbraw/zinc/06/93/83/171069383.db2.gz SQOSGQWDMMJTEB-UHFFFAOYSA-N 1 1 159.258 -0.822 50 0 ABAAMO C[C@@H]1CNC(=O)[C@@H](C)[NH2+]1 38281974 171069410 /nfs/dbraw/zinc/06/94/10/171069410.db2.gz URZBIOXYNMRLJS-RFZPGFLSSA-N 1 1 128.175 -0.517 50 0 ABAAMO OC1(C(F)(F)F)C[NH2+]C1 38526288 171070004 /nfs/dbraw/zinc/07/00/04/171070004.db2.gz MTIONBCSUYRIEM-UHFFFAOYSA-N 1 1 141.092 -0.117 50 0 in-vitro ABAAMO COC(=O)[C@@H]1CCNC[C@@H]1[NH3+] 39088100 171074010 /nfs/dbraw/zinc/07/40/10/171074010.db2.gz IMUVMMRTNLSDOI-RITPCOANSA-N 1 1 158.201 -0.904 50 0 ABAAMO [NH3+]CC(=O)OCC1CC1 40396753 171080069 /nfs/dbraw/zinc/08/00/69/171080069.db2.gz QTTDUZTXHKBOKA-UHFFFAOYSA-N 1 1 129.159 -0.102 50 0 in-vitro ABAAMO CN1CCc2[nH]c(=O)c(C[NH3+])cc2C1 43404656 171087564 /nfs/dbraw/zinc/08/75/64/171087564.db2.gz NALWZFIFYNNTBT-UHFFFAOYSA-N 1 1 193.250 -0.179 50 0 ABAAMO CN1CCOC[C@@H](C[NH3+])C1 59270585 171101415 /nfs/dbraw/zinc/10/14/15/171101415.db2.gz YZJWJJKVRIVGCG-ZETCQYMHSA-N 1 1 144.218 -0.477 50 0 in-vitro ABAAMO CN1CCOC[C@H](C[NH3+])C1 59270582 171101623 /nfs/dbraw/zinc/10/16/23/171101623.db2.gz YZJWJJKVRIVGCG-SSDOTTSWSA-N 1 1 144.218 -0.477 50 0 in-vitro ABAAMO CN(C)CC(=O)N[C@@H]1CCC[NH2+]C1 67801266 171104916 /nfs/dbraw/zinc/10/49/16/171104916.db2.gz RVXWRTNBAGWEQH-MRVPVSSYSA-N 1 1 185.271 -0.584 50 0 ABAAMO OCC1(F)C[NH2+]C1 66351413 171105013 /nfs/dbraw/zinc/10/50/13/171105013.db2.gz PFBYWNBYIPWLRG-UHFFFAOYSA-N 1 1 105.112 -0.710 50 0 in-vitro ABAAMO C[N@H+]1CCC[C@@H](N2CCNCC2=O)C1 70937176 171106386 /nfs/dbraw/zinc/10/63/86/171106386.db2.gz GGZFLIJWXWNYSR-SECBINFHSA-N 1 1 197.282 -0.488 50 0 in-vitro ABAAMO CN(C)CC(=O)NCC[C@@H]1CCC[NH2+]1 72343390 171110962 /nfs/dbraw/zinc/11/09/62/171110962.db2.gz MPITVBBQNXKFQS-VIFPVBQESA-N 1 1 199.298 -0.194 50 0 ABAAMO CN(C)CC(=O)NCC[C@H]1CCC[NH2+]1 72343391 171111027 /nfs/dbraw/zinc/11/10/27/171111027.db2.gz MPITVBBQNXKFQS-SECBINFHSA-N 1 1 199.298 -0.194 50 0 ABAAMO C[C@@H]1CNC(=O)C[NH2+]1 82411759 171123568 /nfs/dbraw/zinc/12/35/68/171123568.db2.gz SODLPCCEKPQWAY-SCSAIBSYSA-N 1 1 114.148 -0.906 50 0 ABAAMO C[C@H]1CNC(=O)C[NH2+]1 82411760 171123605 /nfs/dbraw/zinc/12/36/05/171123605.db2.gz SODLPCCEKPQWAY-BYPYZUCNSA-N 1 1 114.148 -0.906 50 0 ABAAMO C1C[N@@H+]2CC[C@H]2CN1 85344976 171132133 /nfs/dbraw/zinc/13/21/33/171132133.db2.gz TUZPCJDZJHLWMX-LURJTMIESA-N 1 1 112.176 -0.336 50 0 in-vitro ABAAMO C1CN2CC[C@H]2C[NH2+]1 85344976 171132135 /nfs/dbraw/zinc/13/21/35/171132135.db2.gz TUZPCJDZJHLWMX-LURJTMIESA-N 1 1 112.176 -0.336 50 0 in-vitro ABAAMO C1C[N@@H+]2CC[C@@H]2CN1 85344979 171132523 /nfs/dbraw/zinc/13/25/23/171132523.db2.gz TUZPCJDZJHLWMX-ZCFIWIBFSA-N 1 1 112.176 -0.336 50 0 in-vitro ABAAMO C1CN2CC[C@@H]2C[NH2+]1 85344979 171132525 /nfs/dbraw/zinc/13/25/25/171132525.db2.gz TUZPCJDZJHLWMX-ZCFIWIBFSA-N 1 1 112.176 -0.336 50 0 in-vitro ABAAMO C[N@@H+]1CCO[C@@H](CON)C1 86335388 171132663 /nfs/dbraw/zinc/13/26/63/171132663.db2.gz YZAOLCFVDJMWSQ-ZCFIWIBFSA-N 1 1 146.190 -0.793 50 0 in-vitro ABAAMO C[N@H+]1CCO[C@@H](CON)C1 86335388 171132664 /nfs/dbraw/zinc/13/26/64/171132664.db2.gz YZAOLCFVDJMWSQ-ZCFIWIBFSA-N 1 1 146.190 -0.793 50 0 in-vitro ABAAMO [NH3+]CC(F)(F)CO 88189518 171133128 /nfs/dbraw/zinc/13/31/28/171133128.db2.gz IUZGHWSIJQTEAD-UHFFFAOYSA-N 1 1 111.091 -0.427 50 0 in-vitro ABAAMO NCC(F)(F)C[NH3+] 91305520 171134496 /nfs/dbraw/zinc/13/44/96/171134496.db2.gz HFPPZQKUJWIBJI-UHFFFAOYSA-N 1 1 110.107 -0.461 50 0 in-vitro ABAAMO C[N@H+]1CCc2c(nn(CCO)c2N)C1 96113696 171141113 /nfs/dbraw/zinc/14/11/13/171141113.db2.gz JPBSZFHMESEJEV-UHFFFAOYSA-N 1 1 196.254 -0.555 50 0 ABAAMO C[N@@H+]1CCOC[C@H]1CO 97757519 171142372 /nfs/dbraw/zinc/14/23/72/171142372.db2.gz WXGKNIRSXCAEEP-ZCFIWIBFSA-N 1 1 131.175 -0.691 50 0 in-vitro ABAAMO C[N@H+]1CCOC[C@H]1CO 97757519 171142373 /nfs/dbraw/zinc/14/23/73/171142373.db2.gz WXGKNIRSXCAEEP-ZCFIWIBFSA-N 1 1 131.175 -0.691 50 0 in-vitro ABAAMO C[N@@H+]1CCOC[C@@H]1CO 97757520 171142535 /nfs/dbraw/zinc/14/25/35/171142535.db2.gz WXGKNIRSXCAEEP-LURJTMIESA-N 1 1 131.175 -0.691 50 0 in-vitro ABAAMO C[N@H+]1CCOC[C@@H]1CO 97757520 171142537 /nfs/dbraw/zinc/14/25/37/171142537.db2.gz WXGKNIRSXCAEEP-LURJTMIESA-N 1 1 131.175 -0.691 50 0 in-vitro ABAAMO NCC(F)C[NH3+] 104561880 171147852 /nfs/dbraw/zinc/14/78/52/171147852.db2.gz TXQUTKBUDACTOB-UHFFFAOYSA-N 1 1 92.117 -0.758 50 0 ABAAMO C[NH+](C)CC(=O)N1CCC(=O)CC1 37322856 171150914 /nfs/dbraw/zinc/15/09/14/171150914.db2.gz MQSHFKVTQSFPIM-UHFFFAOYSA-N 1 1 184.239 -0.261 50 0 ABAAMO CN(C)C(=O)CC[NH+]1CCOCC1 20792087 171180473 /nfs/dbraw/zinc/18/04/73/171180473.db2.gz OMZKADREWASNRC-UHFFFAOYSA-N 1 1 186.255 -0.203 50 0 ABAAMO CN(C)CC(=O)N1CCC[C@H]([NH3+])C1 83574242 171182839 /nfs/dbraw/zinc/18/28/39/171182839.db2.gz MJZVQDZCHWAKKA-QMMMGPOBSA-N 1 1 185.271 -0.502 50 0 ABAAMO CN(C)CC(=O)N1CCC[C@@H]([NH3+])C1 83574245 171183029 /nfs/dbraw/zinc/18/30/29/171183029.db2.gz MJZVQDZCHWAKKA-MRVPVSSYSA-N 1 1 185.271 -0.502 50 0 ABAAMO CN(C)CC(=O)N[C@H]1CC[C@H]([NH3+])CC1 255190515 171187627 /nfs/dbraw/zinc/18/76/27/171187627.db2.gz XSWWERMVUITBTB-KYZUINATSA-N 1 1 199.298 -0.066 50 0 ABAAMO CN(C)CC(=O)N1CCC[NH2+]CC1 42354479 171217558 /nfs/dbraw/zinc/21/75/58/171217558.db2.gz IDPUYDDXFHUZFD-UHFFFAOYSA-N 1 1 185.271 -0.630 50 0 ABAAMO CN(C)CC(=O)N[C@@H]1CCC[NH2+]CC1 19686416 171223882 /nfs/dbraw/zinc/22/38/82/171223882.db2.gz MTLCZUMFHZTWMF-SECBINFHSA-N 1 1 199.298 -0.194 50 0 ABAAMO C[C@H]1C[N@H+](CCO)C[C@@H](CO)O1 230002099 344623503 /nfs/dbraw/zinc/62/35/03/344623503.db2.gz KVVHVYWKRWQEGE-YUMQZZPRSA-N 1 1 175.228 -0.940 50 0 ABAAMO C[C@H]1C[N@@H+](CCO)C[C@@H](CO)O1 230002099 344623505 /nfs/dbraw/zinc/62/35/05/344623505.db2.gz KVVHVYWKRWQEGE-YUMQZZPRSA-N 1 1 175.228 -0.940 50 0 ABAAMO [NH3+]Cc1nnc([C@@H]2CCOC2)[nH]1 83718268 207353968 /nfs/dbraw/zinc/35/39/68/207353968.db2.gz GFMSNJHAOCGENW-RXMQYKEDSA-N 1 1 168.200 -0.233 50 0 ABAAMO [NH3+]Cc1nnc([C@H]2CCOC2)[nH]1 83718269 207354039 /nfs/dbraw/zinc/35/40/39/207354039.db2.gz GFMSNJHAOCGENW-YFKPBYRVSA-N 1 1 168.200 -0.233 50 0 ABAAMO c1nnnn1CCC[NH+]1CCOCC1 19337035 351389602 /nfs/dbraw/zinc/38/96/02/351389602.db2.gz IGHBDSICZANJKE-UHFFFAOYSA-N 1 1 197.242 -0.605 50 0 ABAAMO CC(C)([NH3+])CNCCO 19366922 351389616 /nfs/dbraw/zinc/38/96/16/351389616.db2.gz OEDKOOAJXTXCQZ-UHFFFAOYSA-N 1 1 132.207 -0.694 50 0 in-vitro ABAAMO CC(C)(N)C[NH2+]CCO 19366922 351389617 /nfs/dbraw/zinc/38/96/17/351389617.db2.gz OEDKOOAJXTXCQZ-UHFFFAOYSA-N 1 1 132.207 -0.694 50 0 in-vitro ABAAMO C[C@H]1C[N@H+](CCO)C[C@@H](C)N1 70543217 351603894 /nfs/dbraw/zinc/60/38/94/351603894.db2.gz IFDQXBVXNPTBNP-OCAPTIKFSA-N 1 1 158.245 -0.339 50 0 ABAAMO C[C@H]1C[N@@H+](CCO)C[C@@H](C)N1 70543217 351603895 /nfs/dbraw/zinc/60/38/95/351603895.db2.gz IFDQXBVXNPTBNP-OCAPTIKFSA-N 1 1 158.245 -0.339 50 0 ABAAMO C[C@@H]1C[NH+](CCO)C[C@@H](C)N1 70543219 351603897 /nfs/dbraw/zinc/60/38/97/351603897.db2.gz IFDQXBVXNPTBNP-HTQZYQBOSA-N 1 1 158.245 -0.339 50 0 ABAAMO COC(=O)[C@@]1(C)C[C@@H](OC)C[NH2+]1 536949363 325667183 /nfs/dbraw/zinc/66/71/83/325667183.db2.gz HFQNIMCOHKYHAC-HTRCEHHLSA-N 1 1 173.212 -0.074 50 0 ABAAMO C[N@H+]1[C@H]2CC(=O)C[C@@H]1[C@H](O)C2 388126 342935508 /nfs/dbraw/zinc/93/55/08/342935508.db2.gz UOHSTKWPZWFYTF-UIISKDMLSA-N 1 1 155.197 -0.217 50 0 ABAAMO C[NH+]1CCN(C=O)CC1 394174 342936909 /nfs/dbraw/zinc/93/69/09/342936909.db2.gz JQTMGOLZSBTZMS-UHFFFAOYSA-N 1 1 128.175 -0.610 50 0 in-vivo ABAAMO C[N@H+]1CC[C@@H](O)C1 404446 342938594 /nfs/dbraw/zinc/93/85/94/342938594.db2.gz FLVFPAIGVBQGET-RXMQYKEDSA-N 1 1 101.149 -0.317 50 0 in-vitro ABAAMO C[N@H+]1CC[C@H](O)C1 404448 342938706 /nfs/dbraw/zinc/93/87/06/342938706.db2.gz FLVFPAIGVBQGET-YFKPBYRVSA-N 1 1 101.149 -0.317 50 0 in-vitro ABAAMO CC1(C)Nc2c(N)cccc2[N+]1=O 439835 342939671 /nfs/dbraw/zinc/93/96/71/342939671.db2.gz DCOIWCKBHWONHY-UHFFFAOYSA-N 1 1 177.207 -0.373 50 0 ABAAMO C[NH+]1CCN(c2nnc(N)s2)CC1 1418510 342944813 /nfs/dbraw/zinc/94/48/13/342944813.db2.gz RIHRWRZTPNBBAS-UHFFFAOYSA-N 1 1 199.283 -0.128 50 0 ABAAMO CN(C)c1nc(N)nc(N(C)C)[nH+]1 1446096 342945801 /nfs/dbraw/zinc/94/58/01/342945801.db2.gz LVVRSRYXKCKALW-UHFFFAOYSA-N 1 1 182.231 -0.414 50 0 ABAAMO C[N@H+]1CCNC(=O)CC1 1577586 342948817 /nfs/dbraw/zinc/94/88/17/342948817.db2.gz FZYSZYWKHFCLSF-UHFFFAOYSA-N 1 1 128.175 -0.562 50 0 in-vitro ABAAMO C[N@H+]1CCC[C@H](C(N)=O)C1 1605507 342951697 /nfs/dbraw/zinc/95/16/97/342951697.db2.gz JCMBUJZAIZUVKK-LURJTMIESA-N 1 1 142.202 -0.187 50 0 ABAAMO CN(C)CCN(C)C(N)=[NH2+] 1606363 342951744 /nfs/dbraw/zinc/95/17/44/342951744.db2.gz COQQDPGSXXFGRE-UHFFFAOYSA-N 1 1 144.222 -0.627 50 0 ABAAMO C[C@H](O)C[N@H+](C)C[C@@H](C)O 1641415 342953833 /nfs/dbraw/zinc/95/38/33/342953833.db2.gz XKQMKMVTDKYWOX-KNVOCYPGSA-N 1 1 147.218 -0.320 50 0 ABAAMO C[NH+]1CCN(C(N)=O)CC1 1641438 342953842 /nfs/dbraw/zinc/95/38/42/342953842.db2.gz FYJORSKXVAOJFZ-UHFFFAOYSA-N 1 1 143.190 -0.688 50 0 in-vitro ABAAMO CN(C)c1nc(N)nc(N)[nH+]1 1673367 342956788 /nfs/dbraw/zinc/95/67/88/342956788.db2.gz IEFWDQQGFDLKFK-UHFFFAOYSA-N 1 1 154.177 -0.898 50 0 in-vitro ABAAMO C[N@H+]1CC[C@H](CO)C1 2033413 342967500 /nfs/dbraw/zinc/96/75/00/342967500.db2.gz NPWMWLAPRVMNBN-LURJTMIESA-N 1 1 115.176 -0.070 50 0 in-vitro ABAAMO C[N@H+]1[C@H]2CC(=O)C[C@@H]1[C@@H](O)C2 2149662 342970057 /nfs/dbraw/zinc/97/00/57/342970057.db2.gz UOHSTKWPZWFYTF-ARDNSNSESA-N 1 1 155.197 -0.217 50 0 in-vitro ABAAMO CN1CC[NH2+]CC1=O 2146064 342970221 /nfs/dbraw/zinc/97/02/21/342970221.db2.gz KJCIMSSFGUGTGA-UHFFFAOYSA-N 1 1 114.148 -0.952 50 0 in-vitro ABAAMO C[C@H]1[NH2+]CCNC1=O 2530738 342974736 /nfs/dbraw/zinc/97/47/36/342974736.db2.gz BSPUWRUTIOUGMZ-SCSAIBSYSA-N 1 1 114.148 -0.906 50 0 in-vitro ABAAMO C[N@H+]1CC[C@H](C[NH3+])C1 2559669 342976465 /nfs/dbraw/zinc/97/64/65/342976465.db2.gz BAOBZCAXECCBQL-ZCFIWIBFSA-N 1 1 114.192 -0.103 50 0 in-vitro ABAAMO C[N@@H+](CCO)CCC[NH3+] 2562548 342977027 /nfs/dbraw/zinc/97/70/27/342977027.db2.gz UOQYWMZLTNEIFI-UHFFFAOYSA-N 1 1 132.207 -0.741 50 0 ABAAMO CN(CCO)CCC[NH3+] 2562548 342977029 /nfs/dbraw/zinc/97/70/29/342977029.db2.gz UOQYWMZLTNEIFI-UHFFFAOYSA-N 1 1 132.207 -0.741 50 0 ABAAMO CN(C)CCC[NH2+]CCC(N)=O 2565648 342977368 /nfs/dbraw/zinc/97/73/68/342977368.db2.gz NBANCPUCRZJYPJ-UHFFFAOYSA-N 1 1 173.260 -0.597 50 0 ABAAMO C[NH+]1CCN(C(N)=S)CC1 2649930 342979480 /nfs/dbraw/zinc/97/94/80/342979480.db2.gz QFACSDPLAUCZBD-UHFFFAOYSA-N 1 1 159.258 -0.523 50 0 in-vitro ABAAMO CC(C)N1CCN(C(=O)CC[NH3+])CC1 2599534 342979658 /nfs/dbraw/zinc/97/96/58/342979658.db2.gz NSIJPXZTZFRONL-UHFFFAOYSA-N 1 1 199.298 -0.112 50 0 in-vitro ABAAMO CC1(C)[NH2+]CCNC1=O 3617595 342982980 /nfs/dbraw/zinc/98/29/80/342982980.db2.gz ZBFIRYWCOIYJDA-UHFFFAOYSA-N 1 1 128.175 -0.516 50 0 in-vitro ABAAMO CC12CNCC(C)(C[NH2+]C1)C2O 4025647 342986467 /nfs/dbraw/zinc/98/64/67/342986467.db2.gz BOGILKOPDDCGBY-UHFFFAOYSA-N 1 1 170.256 -0.434 50 0 biogenic ABAAMO C[NH+](C)[C@@H]1CCS(=O)(=O)C1 4364980 342990933 /nfs/dbraw/zinc/99/09/33/342990933.db2.gz HHOQXOUQXSMWDD-ZCFIWIBFSA-N 1 1 163.242 -0.265 50 0 ABAAMO CN(C)CCC(N)=[NH2+] 4203415 342988141 /nfs/dbraw/zinc/98/81/41/342988141.db2.gz LIYWOKKWHOKFBA-UHFFFAOYSA-N 1 1 115.180 -0.126 50 0 in-vitro ABAAMO C[NH+](C)[C@H]1CCS(=O)(=O)C1 4364982 342990977 /nfs/dbraw/zinc/99/09/77/342990977.db2.gz HHOQXOUQXSMWDD-LURJTMIESA-N 1 1 163.242 -0.265 50 0 ABAAMO C[NH+]1CCN(NC(=O)C2CC2)CC1 4369261 342991355 /nfs/dbraw/zinc/99/13/55/342991355.db2.gz YYXBESLZCIHIRB-UHFFFAOYSA-N 1 1 183.255 -0.325 50 0 ABAAMO C[N@H+]1CCC[C@@H](C(N)=O)C1 5608099 343005881 /nfs/dbraw/zinc/00/58/81/343005881.db2.gz JCMBUJZAIZUVKK-ZCFIWIBFSA-N 1 1 142.202 -0.187 50 0 ABAAMO CC[C@@H]1[NH2+]CCNC1=O 5908215 343009470 /nfs/dbraw/zinc/00/94/70/343009470.db2.gz BAOOEQIOVFBREJ-YFKPBYRVSA-N 1 1 128.175 -0.516 50 0 in-vitro ABAAMO CCc1nnc(CC[NH3+])[nH]1 5909106 343009644 /nfs/dbraw/zinc/00/96/44/343009644.db2.gz KYIVZQNAWBHHAT-UHFFFAOYSA-N 1 1 140.190 -0.132 50 0 ABAAMO CCc1nc(CC[NH3+])n[nH]1 5909106 343009646 /nfs/dbraw/zinc/00/96/46/343009646.db2.gz KYIVZQNAWBHHAT-UHFFFAOYSA-N 1 1 140.190 -0.132 50 0 ABAAMO CC[C@H]1[NH2+]CCNC1=O 5907687 343009738 /nfs/dbraw/zinc/00/97/38/343009738.db2.gz BAOOEQIOVFBREJ-RXMQYKEDSA-N 1 1 128.175 -0.516 50 0 in-vitro ABAAMO C[C@H]([NH3+])[C@@H](C)N 6487373 343014765 /nfs/dbraw/zinc/01/47/65/343014765.db2.gz GHWVXCQZPNWFRO-ZXZARUISSA-N 1 1 88.154 -0.319 50 0 in-vitro ABAAMO C[C@H](N)[C@@H](C)[NH3+] 6487373 343014767 /nfs/dbraw/zinc/01/47/67/343014767.db2.gz GHWVXCQZPNWFRO-ZXZARUISSA-N 1 1 88.154 -0.319 50 0 in-vitro ABAAMO CN(C)C[C@@H]1C[NH2+]CCO1 6490384 343015020 /nfs/dbraw/zinc/01/50/20/343015020.db2.gz KNCQHMMKDOIHRT-ZETCQYMHSA-N 1 1 144.218 -0.464 50 0 in-vitro ABAAMO CN(C)C[C@H]1C[NH2+]CCO1 6490385 343015243 /nfs/dbraw/zinc/01/52/43/343015243.db2.gz KNCQHMMKDOIHRT-SSDOTTSWSA-N 1 1 144.218 -0.464 50 0 in-vitro ABAAMO C[N@H+]1[C@@H]2CC(=O)C[C@H]1[C@H](O)C2 8575665 343018650 /nfs/dbraw/zinc/01/86/50/343018650.db2.gz UOHSTKWPZWFYTF-MHSYXAOVSA-N 1 1 155.197 -0.217 50 0 in-vitro ABAAMO Cc1nc(C[NH3+])no1 8729387 343020777 /nfs/dbraw/zinc/02/07/77/343020777.db2.gz KPBSGOLXLCARIL-UHFFFAOYSA-N 1 1 113.120 -0.163 50 0 in-vitro ABAAMO CCC12CNCC(C)(C[NH2+]C1)[C@H]2O 8733305 343020854 /nfs/dbraw/zinc/02/08/54/343020854.db2.gz CWSIESKTXJNZRY-XNWIYYODSA-N 1 1 184.283 -0.044 50 0 ABAAMO C[NH2+]C1OCCO1 12953391 343032488 /nfs/dbraw/zinc/03/24/88/343032488.db2.gz VHMAJOQMWXRUNK-UHFFFAOYSA-N 1 1 103.121 -0.464 50 0 ABAAMO CCC12CNCC(C)(C[NH2+]C1)[C@@H]2O 12892887 343032402 /nfs/dbraw/zinc/03/24/02/343032402.db2.gz CWSIESKTXJNZRY-IDKOKCKLSA-N 1 1 184.283 -0.044 50 0 biogenic ABAAMO C[N@H+]1CCO[C@@H](C(N)=S)C1 14807317 343040201 /nfs/dbraw/zinc/04/02/01/343040201.db2.gz YFDDUHUGDQGEAN-RXMQYKEDSA-N 1 1 160.242 -0.397 50 0 in-vitro ABAAMO CCCN1CC[NH2+]CC1=O 15015289 343041051 /nfs/dbraw/zinc/04/10/51/343041051.db2.gz TUJPZNOIDMQOSD-UHFFFAOYSA-N 1 1 142.202 -0.172 50 0 ABAAMO C[C@H]1[NH2+]CCN(C)C1=O 15015303 343041064 /nfs/dbraw/zinc/04/10/64/343041064.db2.gz YQJJLFIFLZHBSB-RXMQYKEDSA-N 1 1 128.175 -0.564 50 0 in-vitro ABAAMO CC(C)N1CC[NH2+]CC1=O 15015288 343041087 /nfs/dbraw/zinc/04/10/87/343041087.db2.gz WAWBBMSQWUPYOW-UHFFFAOYSA-N 1 1 142.202 -0.173 50 0 in-vitro ABAAMO C[NH+]1CCN(c2n[nH]c(N)n2)CC1 16698066 343044571 /nfs/dbraw/zinc/04/45/71/343044571.db2.gz OGKMRAGLDFHRGA-UHFFFAOYSA-N 1 1 182.231 -0.861 50 0 in-vitro ABAAMO C[NH+]1CCN(c2nc(N)n[nH]2)CC1 16698066 343044573 /nfs/dbraw/zinc/04/45/73/343044573.db2.gz OGKMRAGLDFHRGA-UHFFFAOYSA-N 1 1 182.231 -0.861 50 0 in-vitro ABAAMO CC[C@@H]1[NH2+]CCN(C)C1=O 19090516 343050137 /nfs/dbraw/zinc/05/01/37/343050137.db2.gz TWMDADGNNMFROF-LURJTMIESA-N 1 1 142.202 -0.173 50 0 in-vitro ABAAMO CN(CCO)C1CC[NH2+]CC1 19091077 343050185 /nfs/dbraw/zinc/05/01/85/343050185.db2.gz JLIYHWHUFAHROT-UHFFFAOYSA-N 1 1 158.245 -0.338 50 0 in-vitro ABAAMO CC[C@H]1[NH2+]CCN(C)C1=O 19090520 343050203 /nfs/dbraw/zinc/05/02/03/343050203.db2.gz TWMDADGNNMFROF-ZCFIWIBFSA-N 1 1 142.202 -0.173 50 0 in-vitro ABAAMO CN1CCN(CC[NH3+])CC1 19735203 343059324 /nfs/dbraw/zinc/05/93/24/343059324.db2.gz GOWUDHPKGOIDIX-UHFFFAOYSA-N 1 1 143.234 -0.808 50 0 in-vitro ABAAMO C[NH+]1CCN(CCO)CC1 19365416 343053242 /nfs/dbraw/zinc/05/32/42/343053242.db2.gz QHTUMQYGZQYEOZ-UHFFFAOYSA-N 1 1 144.218 -0.774 50 0 in-vitro ABAAMO C[C@H](N)C[NH3+] 19366144 343053339 /nfs/dbraw/zinc/05/33/39/343053339.db2.gz AOHJOMMDDJHIJH-VKHMYHEASA-N 1 1 74.127 -0.708 50 0 endogenous,in-man ABAAMO C[C@H](CO)[NH+]1CCNCC1 19368551 343053445 /nfs/dbraw/zinc/05/34/45/343053445.db2.gz STSAIUCZKQGPNG-SSDOTTSWSA-N 1 1 144.218 -0.728 50 0 in-vitro ABAAMO C[C@H]1C[N@H+](CCO)[C@@H](C)CN1 19364625 343053453 /nfs/dbraw/zinc/05/34/53/343053453.db2.gz DEMJSCKEDLLJBK-YUMQZZPRSA-N 1 1 158.245 -0.339 50 0 in-vitro ABAAMO C[C@H]1C[N@@H+](CCO)[C@@H](C)CN1 19364625 343053454 /nfs/dbraw/zinc/05/34/54/343053454.db2.gz DEMJSCKEDLLJBK-YUMQZZPRSA-N 1 1 158.245 -0.339 50 0 in-vitro ABAAMO CN(C)CC[N@H+](C)CCO 19367418 343053480 /nfs/dbraw/zinc/05/34/80/343053480.db2.gz LSYBWANTZYUTGJ-UHFFFAOYSA-N 1 1 146.234 -0.528 50 0 ABAAMO CN(C)CC[N@@H+](C)CCO 19367418 343053482 /nfs/dbraw/zinc/05/34/82/343053482.db2.gz LSYBWANTZYUTGJ-UHFFFAOYSA-N 1 1 146.234 -0.528 50 0 ABAAMO CN1CCN(CCC[NH3+])CC1 19366248 343053490 /nfs/dbraw/zinc/05/34/90/343053490.db2.gz RGUABPVONIGVAT-UHFFFAOYSA-N 1 1 157.261 -0.417 50 0 in-vitro ABAAMO C[NH+]1CCN(CCCO)CC1 19366575 343053551 /nfs/dbraw/zinc/05/35/51/343053551.db2.gz JKRSQNBRNIYETC-UHFFFAOYSA-N 1 1 158.245 -0.384 50 0 in-vitro ABAAMO CCCCOC[C@H](O)C[NH2+]CCN 19368972 343053584 /nfs/dbraw/zinc/05/35/84/343053584.db2.gz MOLASALLZSDMCN-SECBINFHSA-N 1 1 190.287 -0.288 50 0 ABAAMO CC[C@@H]([NH3+])CN1CCN(C)CC1 19735724 343059378 /nfs/dbraw/zinc/05/93/78/343059378.db2.gz NBCYAZLIOUSHBB-SECBINFHSA-N 1 1 171.288 -0.029 50 0 in-vitro ABAAMO CN1CCN(C2CC[NH2+]CC2)CC1 19504179 343056576 /nfs/dbraw/zinc/05/65/76/343056576.db2.gz MRYYJGQKVGZGSB-UHFFFAOYSA-N 1 1 183.299 -0.014 50 0 in-vitro ABAAMO CN1CCN(CC(C)(C)[NH3+])CC1 19685456 343058126 /nfs/dbraw/zinc/05/81/26/343058126.db2.gz GBADJQGJTQQHGC-UHFFFAOYSA-N 1 1 171.288 -0.029 50 0 in-vitro ABAAMO C[NH+](C)CCC(=O)N1CCNCC1 19685406 343058178 /nfs/dbraw/zinc/05/81/78/343058178.db2.gz WHMRWXPMDQJNMB-UHFFFAOYSA-N 1 1 185.271 -0.630 50 0 ABAAMO CN(C)CC(=O)N[C@H]1CCC[NH2+]CC1 19686418 343058426 /nfs/dbraw/zinc/05/84/26/343058426.db2.gz MTLCZUMFHZTWMF-VIFPVBQESA-N 1 1 199.298 -0.194 50 0 ABAAMO C[C@H](C[NH3+])N1CCN(C)CC1 19735762 343059413 /nfs/dbraw/zinc/05/94/13/343059413.db2.gz WQFHGCFNHAPPTM-MRVPVSSYSA-N 1 1 157.261 -0.419 50 0 in-vitro ABAAMO C[NH2+]CCCN1CCN(C)CC1 19736975 343059437 /nfs/dbraw/zinc/05/94/37/343059437.db2.gz HUGARFACUNSTSF-UHFFFAOYSA-N 1 1 171.288 -0.157 50 0 in-vitro ABAAMO C[N@@H+]1CCNC[C@@H]1CCO 19735734 343059487 /nfs/dbraw/zinc/05/94/87/343059487.db2.gz PPUMKKKFXCWRNH-ZETCQYMHSA-N 1 1 144.218 -0.728 50 0 in-vitro ABAAMO C[N@H+]1CCNC[C@@H]1CCO 19735734 343059490 /nfs/dbraw/zinc/05/94/90/343059490.db2.gz PPUMKKKFXCWRNH-ZETCQYMHSA-N 1 1 144.218 -0.728 50 0 in-vitro ABAAMO CN1CCN(C(C)(C)C[NH3+])CC1 19735723 343059547 /nfs/dbraw/zinc/05/95/47/343059547.db2.gz IHYRJCIGQGABMW-UHFFFAOYSA-N 1 1 171.288 -0.029 50 0 in-vitro ABAAMO CC[C@H]([NH3+])CN1CCN(C)CC1 19735725 343059570 /nfs/dbraw/zinc/05/95/70/343059570.db2.gz NBCYAZLIOUSHBB-VIFPVBQESA-N 1 1 171.288 -0.029 50 0 in-vitro ABAAMO C[N@@H+]1CCNC[C@H]1CCO 19735735 343059609 /nfs/dbraw/zinc/05/96/09/343059609.db2.gz PPUMKKKFXCWRNH-SSDOTTSWSA-N 1 1 144.218 -0.728 50 0 in-vitro ABAAMO C[N@H+]1CCNC[C@H]1CCO 19735735 343059610 /nfs/dbraw/zinc/05/96/10/343059610.db2.gz PPUMKKKFXCWRNH-SSDOTTSWSA-N 1 1 144.218 -0.728 50 0 in-vitro ABAAMO C[C@H]1CNCC[N@@H+]1C 19735486 343059615 /nfs/dbraw/zinc/05/96/15/343059615.db2.gz ARHYWWAJZDAYDJ-LURJTMIESA-N 1 1 114.192 -0.090 50 0 in-vitro ABAAMO C[C@H]1CNCC[N@H+]1C 19735486 343059617 /nfs/dbraw/zinc/05/96/17/343059617.db2.gz ARHYWWAJZDAYDJ-LURJTMIESA-N 1 1 114.192 -0.090 50 0 in-vitro ABAAMO C[C@H](CN)[NH+](C)C 19794304 343060367 /nfs/dbraw/zinc/06/03/67/343060367.db2.gz WNLWBCIUNCAMPH-RXMQYKEDSA-N 1 1 102.181 -0.105 50 0 in-vitro ABAAMO C[C@H]([NH3+])CN1CCN(C)CC1 19821160 343061367 /nfs/dbraw/zinc/06/13/67/343061367.db2.gz MWCFQIQMAIQSCI-QMMMGPOBSA-N 1 1 157.261 -0.419 50 0 in-vitro ABAAMO CN1CCN(C[C@@H]2CCC[NH2+]2)CC1 19852648 343062338 /nfs/dbraw/zinc/06/23/38/343062338.db2.gz RYMLMKVNJHMVEH-JTQLQIEISA-N 1 1 183.299 -0.014 50 0 in-vitro ABAAMO C[C@H](C[NH3+])CN1CCN(C)CC1 19929704 343064543 /nfs/dbraw/zinc/06/45/43/343064543.db2.gz XXSQACLXBZQBST-SECBINFHSA-N 1 1 171.288 -0.171 50 0 in-vitro ABAAMO CN1CCN(C[C@H]2CCC[NH2+]2)CC1 20071620 343066829 /nfs/dbraw/zinc/06/68/29/343066829.db2.gz RYMLMKVNJHMVEH-SNVBAGLBSA-N 1 1 183.299 -0.014 50 0 in-vitro ABAAMO CC(=O)N[C@@H]1[C@@H]2C[N@@H+]3CC[C@@H](O2)[C@@H]13 20111768 343067623 /nfs/dbraw/zinc/06/76/23/343067623.db2.gz BWGXNGORZPWYGZ-XAVMHZPKSA-N 1 1 182.223 -0.654 50 0 biogenic ABAAMO CC(=O)N[C@@H]1[C@@H]2C[N@H+]3CC[C@@H](O2)[C@@H]13 20111768 343067626 /nfs/dbraw/zinc/06/76/26/343067626.db2.gz BWGXNGORZPWYGZ-XAVMHZPKSA-N 1 1 182.223 -0.654 50 0 biogenic ABAAMO CN1CC[N@@H+](C)[C@@H](CO)C1 20230985 343069998 /nfs/dbraw/zinc/06/99/98/343069998.db2.gz ZEHZRJZZIYNPKU-SSDOTTSWSA-N 1 1 144.218 -0.776 50 0 in-vitro ABAAMO CN1CC[N@H+](C)C[C@@H]1CO 20230985 343069999 /nfs/dbraw/zinc/06/99/99/343069999.db2.gz ZEHZRJZZIYNPKU-SSDOTTSWSA-N 1 1 144.218 -0.776 50 0 in-vitro ABAAMO CN1CC[N@@H+](C)C[C@@H]1CO 20230985 343070000 /nfs/dbraw/zinc/07/00/00/343070000.db2.gz ZEHZRJZZIYNPKU-SSDOTTSWSA-N 1 1 144.218 -0.776 50 0 in-vitro ABAAMO C[NH+]1CCN(CC(=O)NC2CC2)CC1 20220138 343070039 /nfs/dbraw/zinc/07/00/39/343070039.db2.gz QEWLONVLDHNSMO-UHFFFAOYSA-N 1 1 197.282 -0.488 50 0 ABAAMO C[N@@H+]1CCc2[nH]nc(N)c2C1 20386686 343072773 /nfs/dbraw/zinc/07/27/73/343072773.db2.gz BKJUUCHAWNTSCF-UHFFFAOYSA-N 1 1 152.201 -0.020 50 0 ABAAMO C[N@H+]1CCc2[nH]nc(N)c2C1 20386686 343072775 /nfs/dbraw/zinc/07/27/75/343072775.db2.gz BKJUUCHAWNTSCF-UHFFFAOYSA-N 1 1 152.201 -0.020 50 0 ABAAMO C[C@H]([NH3+])CCN1CCN(C)CC1 20429199 343073181 /nfs/dbraw/zinc/07/31/81/343073181.db2.gz VOOWJBMUJNNMMV-VIFPVBQESA-N 1 1 171.288 -0.029 50 0 in-vitro ABAAMO C[N@@H+]1CCNC[C@H](CO)C1 20442417 343073608 /nfs/dbraw/zinc/07/36/08/343073608.db2.gz CUIRRVACBQLGDI-ZETCQYMHSA-N 1 1 144.218 -0.870 50 0 ABAAMO C[N@H+]1CCNC[C@H](CO)C1 20442417 343073610 /nfs/dbraw/zinc/07/36/10/343073610.db2.gz CUIRRVACBQLGDI-ZETCQYMHSA-N 1 1 144.218 -0.870 50 0 ABAAMO Cc1noc(C[NH3+])n1 21514563 343075643 /nfs/dbraw/zinc/07/56/43/343075643.db2.gz NPBUMVMXXGQOEG-UHFFFAOYSA-N 1 1 113.120 -0.163 50 0 in-vitro ABAAMO C[C@H]([NH3+])c1nc(-c2nc[nH]n2)no1 21519374 343075820 /nfs/dbraw/zinc/07/58/20/343075820.db2.gz NCMNXQVRQRITLB-VKHMYHEASA-N 1 1 180.171 -0.126 50 0 ABAAMO CC[C@H]1C[NH2+]CCN1 21953239 343076631 /nfs/dbraw/zinc/07/66/31/343076631.db2.gz DXOHZOPKNFZZAD-LURJTMIESA-N 1 1 114.192 -0.042 50 0 in-vitro ABAAMO CN1CCN(CC[NH+](C)C)CC1 22574477 343081813 /nfs/dbraw/zinc/08/18/13/343081813.db2.gz XFLSMWXCZBIXLV-UHFFFAOYSA-N 1 1 171.288 -0.205 50 0 in-vitro ABAAMO C[C@H]1CN[C@H](C)C[N@@H+]1CCO 22584210 343081882 /nfs/dbraw/zinc/08/18/82/343081882.db2.gz DEMJSCKEDLLJBK-SFYZADRCSA-N 1 1 158.245 -0.339 50 0 in-vitro ABAAMO C[C@H]1CN[C@H](C)C[N@H+]1CCO 22584210 343081883 /nfs/dbraw/zinc/08/18/83/343081883.db2.gz DEMJSCKEDLLJBK-SFYZADRCSA-N 1 1 158.245 -0.339 50 0 in-vitro ABAAMO CCCCOC[C@@H](O)C[NH2+]CCN 22859531 343082240 /nfs/dbraw/zinc/08/22/40/343082240.db2.gz MOLASALLZSDMCN-VIFPVBQESA-N 1 1 190.287 -0.288 50 0 ABAAMO CC[C@@H](C[NH3+])N1CCN(C)CC1 23094244 343083343 /nfs/dbraw/zinc/08/33/43/343083343.db2.gz IOUVVJBTUSNJTA-VIFPVBQESA-N 1 1 171.288 -0.029 50 0 in-vitro ABAAMO C[C@H](CC[NH3+])N1CCN(C)CC1 23094223 343083477 /nfs/dbraw/zinc/08/34/77/343083477.db2.gz GHMGCKSGDXYVEE-SECBINFHSA-N 1 1 171.288 -0.029 50 0 in-vitro ABAAMO CC[C@H](C[NH3+])N1CCN(C)CC1 23094245 343083484 /nfs/dbraw/zinc/08/34/84/343083484.db2.gz IOUVVJBTUSNJTA-SECBINFHSA-N 1 1 171.288 -0.029 50 0 in-vitro ABAAMO CN1CCN(CC2(C[NH3+])CC2)CC1 23094189 343083568 /nfs/dbraw/zinc/08/35/68/343083568.db2.gz FORGGLWHUSAYED-UHFFFAOYSA-N 1 1 183.299 -0.027 50 0 in-vitro ABAAMO CCc1nnc2n1CC[NH2+]C2 24539693 343085744 /nfs/dbraw/zinc/08/57/44/343085744.db2.gz KYAGGLONXREQED-UHFFFAOYSA-N 1 1 152.201 -0.056 50 0 in-vitro ABAAMO Cc1c(N)nc[nH+]c1N 25491255 343086234 /nfs/dbraw/zinc/08/62/34/343086234.db2.gz NHIKBFQTZBUUHI-UHFFFAOYSA-N 1 1 124.147 -0.051 50 0 ABAAMO CN1CCC(=O)N2CC[NH+]=C12 25624510 343086928 /nfs/dbraw/zinc/08/69/28/343086928.db2.gz QSTYPVLKHSQITM-UHFFFAOYSA-N 1 1 153.185 -0.480 50 0 ABAAMO CC(C)OC(=O)[C@@H]([NH3+])CO 25623756 343087036 /nfs/dbraw/zinc/08/70/36/343087036.db2.gz DETDCGYOOXTNBW-YFKPBYRVSA-N 1 1 147.174 -0.742 50 0 ABAAMO CC(C)OC(=O)[C@H]([NH3+])CO 25623764 343087195 /nfs/dbraw/zinc/08/71/95/343087195.db2.gz DETDCGYOOXTNBW-RXMQYKEDSA-N 1 1 147.174 -0.742 50 0 ABAAMO Nc1c[nH+]c2n1CCOC2 26039426 343087282 /nfs/dbraw/zinc/08/72/82/343087282.db2.gz BOXYGLCLAXTSAI-UHFFFAOYSA-N 1 1 139.158 -0.005 50 0 ABAAMO CNC(=O)CC[NH+]1CCOCC1 26828572 343090420 /nfs/dbraw/zinc/09/04/20/343090420.db2.gz PPDBBEIMLYUYOA-UHFFFAOYSA-N 1 1 172.228 -0.545 50 0 ABAAMO C[C@H]1CCNCC[NH2+]1 26896559 343090721 /nfs/dbraw/zinc/09/07/21/343090721.db2.gz PCSCFJLGJHWKJL-LURJTMIESA-N 1 1 114.192 -0.042 50 0 in-vitro ABAAMO C[C@H]1CC[NH2+]CCN1 26896559 343090723 /nfs/dbraw/zinc/09/07/23/343090723.db2.gz PCSCFJLGJHWKJL-LURJTMIESA-N 1 1 114.192 -0.042 50 0 in-vitro ABAAMO CN1C[C@H]2C[NH2+]C[C@@H]2C1 26898421 343090728 /nfs/dbraw/zinc/09/07/28/343090728.db2.gz YQURLNGUWNDBIR-RNFRBKRXSA-N 1 1 126.203 -0.233 50 0 in-vitro ABAAMO CN1C[C@@H]2C[NH2+]C[C@H]2C1 26898424 343090855 /nfs/dbraw/zinc/09/08/55/343090855.db2.gz YQURLNGUWNDBIR-BQBZGAKWSA-N 1 1 126.203 -0.233 50 0 in-vitro ABAAMO C[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 26898418 343090885 /nfs/dbraw/zinc/09/08/85/343090885.db2.gz YQURLNGUWNDBIR-KNVOCYPGSA-N 1 1 126.203 -0.233 50 0 in-vitro ABAAMO CN1C[C@@H]2C[NH2+]C[C@@H]2C1 26898418 343090887 /nfs/dbraw/zinc/09/08/87/343090887.db2.gz YQURLNGUWNDBIR-KNVOCYPGSA-N 1 1 126.203 -0.233 50 0 in-vitro ABAAMO CC1CNCC[NH2+]C1 26896720 343090900 /nfs/dbraw/zinc/09/09/00/343090900.db2.gz VMJOIXFVKVPLRQ-UHFFFAOYSA-N 1 1 114.192 -0.185 50 0 in-vitro ABAAMO C[N@H+]1[C@H]2CC[C@@H]1CC(=O)NC2 32226512 343101493 /nfs/dbraw/zinc/10/14/93/343101493.db2.gz ZPLMTUXXQQUKDH-RQJHMYQMSA-N 1 1 154.213 -0.031 50 0 ABAAMO C[N@@H+]1CCO[C@H](CO)C1 32915159 343103849 /nfs/dbraw/zinc/10/38/49/343103849.db2.gz VGTADGNSGCICTA-LURJTMIESA-N 1 1 131.175 -0.691 50 0 in-vitro ABAAMO C[N@H+]1CCO[C@H](CO)C1 32915159 343103851 /nfs/dbraw/zinc/10/38/51/343103851.db2.gz VGTADGNSGCICTA-LURJTMIESA-N 1 1 131.175 -0.691 50 0 in-vitro ABAAMO CC(C)[N@@H+]1C[C@H](N)[C@@H](O)C1 33414662 343104798 /nfs/dbraw/zinc/10/47/98/343104798.db2.gz QUGVYQWQGIUEHV-BQBZGAKWSA-N 1 1 144.218 -0.601 50 0 ABAAMO CC(C)[N@H+]1C[C@H](N)[C@@H](O)C1 33414662 343104800 /nfs/dbraw/zinc/10/48/00/343104800.db2.gz QUGVYQWQGIUEHV-BQBZGAKWSA-N 1 1 144.218 -0.601 50 0 ABAAMO CN1CCN(C[C@@H]2C[NH2+]CCO2)CC1 34332153 343116654 /nfs/dbraw/zinc/11/66/54/343116654.db2.gz LVJJADOJEHOLEI-JTQLQIEISA-N 1 1 199.298 -0.778 50 0 in-vitro ABAAMO CN1CCN(C[C@H]2CC[NH2+]C2)CC1 34332126 343116680 /nfs/dbraw/zinc/11/66/80/343116680.db2.gz NNTJOHSYFADPRS-JTQLQIEISA-N 1 1 183.299 -0.157 50 0 ABAAMO C[C@H]1CNCC[N@H+]1C[C@@H](C)O 34328148 343116698 /nfs/dbraw/zinc/11/66/98/343116698.db2.gz VETIDONBPBWNCY-JGVFFNPUSA-N 1 1 158.245 -0.339 50 0 in-vitro ABAAMO C[C@H]1CNCC[N@@H+]1C[C@@H](C)O 34328148 343116699 /nfs/dbraw/zinc/11/66/99/343116699.db2.gz VETIDONBPBWNCY-JGVFFNPUSA-N 1 1 158.245 -0.339 50 0 in-vitro ABAAMO CN1CCN(C[C@@H]2CC[NH2+]C2)CC1 34332125 343116782 /nfs/dbraw/zinc/11/67/82/343116782.db2.gz NNTJOHSYFADPRS-SNVBAGLBSA-N 1 1 183.299 -0.157 50 0 ABAAMO C[C@]1([NH3+])CCC(=O)NC1=O 34581266 343122561 /nfs/dbraw/zinc/12/25/61/343122561.db2.gz WTOYMYCNCNHMRN-LURJTMIESA-N 1 1 142.158 -0.860 50 0 in-vitro ABAAMO C[C@@]1([NH3+])CCC(=O)NC1=O 34581267 343122624 /nfs/dbraw/zinc/12/26/24/343122624.db2.gz WTOYMYCNCNHMRN-ZCFIWIBFSA-N 1 1 142.158 -0.860 50 0 in-vitro ABAAMO C[C@@]1(N)CC[NH2+]C1 34601399 343123160 /nfs/dbraw/zinc/12/31/60/343123160.db2.gz WGOWOSXVPSBDEY-RXMQYKEDSA-N 1 1 100.165 -0.303 50 0 in-vitro ABAAMO C[C@]1(N)CC[NH2+]C1 34601398 343123274 /nfs/dbraw/zinc/12/32/74/343123274.db2.gz WGOWOSXVPSBDEY-YFKPBYRVSA-N 1 1 100.165 -0.303 50 0 in-vitro ABAAMO CC[C@H]1CNC(=O)C[NH2+]1 34797533 343125100 /nfs/dbraw/zinc/12/51/00/343125100.db2.gz IBIZGOHPUHJPNV-YFKPBYRVSA-N 1 1 128.175 -0.516 50 0 ABAAMO CC[C@@H]1CNC(=O)C[NH2+]1 34797532 343125126 /nfs/dbraw/zinc/12/51/26/343125126.db2.gz IBIZGOHPUHJPNV-RXMQYKEDSA-N 1 1 128.175 -0.516 50 0 ABAAMO C[C@H]1CNC[C@H](C)[NH2+]1 34781149 343125255 /nfs/dbraw/zinc/12/52/55/343125255.db2.gz IFNWESYYDINUHV-WDSKDSINSA-N 1 1 114.192 -0.044 50 0 ABAAMO CN(C)C(=O)c1nc(C[NH3+])no1 34924902 343125425 /nfs/dbraw/zinc/12/54/25/343125425.db2.gz FOIOQCOETOBFJJ-UHFFFAOYSA-N 1 1 170.172 -0.770 50 0 ABAAMO C[C@H]1CN(C)C(=O)C[NH2+]1 35270127 343130873 /nfs/dbraw/zinc/13/08/73/343130873.db2.gz TUXCFTFFNGQODI-YFKPBYRVSA-N 1 1 128.175 -0.564 50 0 in-vitro ABAAMO CN(C)C(=O)[C@@H]1CCCN1CCC[NH3+] 36128560 343140268 /nfs/dbraw/zinc/14/02/68/343140268.db2.gz UPEMQWKACLUGAK-VIFPVBQESA-N 1 1 199.298 -0.112 50 0 ABAAMO CN1CCN([C@@H]2CCC[NH2+]C2)CC1 37246824 343164329 /nfs/dbraw/zinc/16/43/29/343164329.db2.gz XVGLITJQBBRZMZ-SNVBAGLBSA-N 1 1 183.299 -0.014 50 0 ABAAMO CN1CCN([C@H]2CCC[NH2+]C2)CC1 37246827 343164348 /nfs/dbraw/zinc/16/43/48/343164348.db2.gz XVGLITJQBBRZMZ-JTQLQIEISA-N 1 1 183.299 -0.014 50 0 ABAAMO CC(C)S(=O)(=O)N1CC[NH2+]CC1 37657154 343172977 /nfs/dbraw/zinc/17/29/77/343172977.db2.gz LCXAFSYDJOFYKE-UHFFFAOYSA-N 1 1 192.284 -0.370 50 0 in-vitro ABAAMO CC[C@@H](CO)[NH+]1CCNCC1 38120863 343184722 /nfs/dbraw/zinc/18/47/22/343184722.db2.gz CYHACWKYKRBBLT-QMMMGPOBSA-N 1 1 158.245 -0.338 50 0 in-vitro ABAAMO CC[C@H](CO)[NH+]1CCNCC1 38120864 343184727 /nfs/dbraw/zinc/18/47/27/343184727.db2.gz CYHACWKYKRBBLT-MRVPVSSYSA-N 1 1 158.245 -0.338 50 0 in-vitro ABAAMO C[C@H]1CNC[C@@H](C)[NH2+]1 38193751 343185519 /nfs/dbraw/zinc/18/55/19/343185519.db2.gz IFNWESYYDINUHV-OLQVQODUSA-N 1 1 114.192 -0.044 50 0 in-vitro ABAAMO C[C@H]1C[NH2+]CCCN1 38532789 343189059 /nfs/dbraw/zinc/18/90/59/343189059.db2.gz KMRLPKVQSAHVSQ-LURJTMIESA-N 1 1 114.192 -0.042 50 0 ABAAMO C[C@H]1CNCCC[NH2+]1 38532789 343189061 /nfs/dbraw/zinc/18/90/61/343189061.db2.gz KMRLPKVQSAHVSQ-LURJTMIESA-N 1 1 114.192 -0.042 50 0 ABAAMO CN(C)C(=O)[C@@H]1COCC[NH2+]1 39065217 343195949 /nfs/dbraw/zinc/19/59/49/343195949.db2.gz XLWHSKYTKDHWMS-LURJTMIESA-N 1 1 158.201 -0.937 50 0 ABAAMO C[C@H]1CNC[C@@H](C)[N@@H+]1CCO 39081091 343197105 /nfs/dbraw/zinc/19/71/05/343197105.db2.gz DKRGVNOXWNPGBV-OCAPTIKFSA-N 1 1 158.245 -0.339 50 0 ABAAMO C[C@H]1CNC[C@@H](C)[N@H+]1CCO 39081091 343197107 /nfs/dbraw/zinc/19/71/07/343197107.db2.gz DKRGVNOXWNPGBV-OCAPTIKFSA-N 1 1 158.245 -0.339 50 0 ABAAMO C[N@H+]1CCN2CC[NH2+]C[C@@H]2C1 39113443 343199451 /nfs/dbraw/zinc/19/94/51/343199451.db2.gz COECZYAXFDJEEV-MRVPVSSYSA-N 1 1 155.245 -0.794 50 0 in-vitro ABAAMO CN1CCN(C2C[NH2+]C2)CC1 39113445 343199638 /nfs/dbraw/zinc/19/96/38/343199638.db2.gz YOYKUPAOANVPBB-UHFFFAOYSA-N 1 1 155.245 -0.794 50 0 ABAAMO C[NH+]1CCN(C(=O)CCO)CC1 39113863 343200659 /nfs/dbraw/zinc/20/06/59/343200659.db2.gz JQPXJSJHGAGJHF-UHFFFAOYSA-N 1 1 172.228 -0.857 50 0 ABAAMO C[NH+]1CCN(c2cc(N)[nH]n2)CC1 39114279 343200895 /nfs/dbraw/zinc/20/08/95/343200895.db2.gz BAUIMKSJWJHSBP-UHFFFAOYSA-N 1 1 181.243 -0.256 50 0 ABAAMO CNC(=O)CCN1CC[NH+](C)CC1 39115093 343201026 /nfs/dbraw/zinc/20/10/26/343201026.db2.gz RWQWPMIHFMXJMN-UHFFFAOYSA-N 1 1 185.271 -0.630 50 0 ABAAMO CCC1([NH3+])CNC1 39117983 343201850 /nfs/dbraw/zinc/20/18/50/343201850.db2.gz RVNJQVUOPVMKCW-UHFFFAOYSA-N 1 1 100.165 -0.303 50 0 ABAAMO CNC(=O)[C@H]([NH3+])Cc1c[nH]cn1 39133054 343203212 /nfs/dbraw/zinc/20/32/12/343203212.db2.gz BKNRTJJZMZGFEH-ZCFIWIBFSA-N 1 1 168.200 -0.975 50 0 in-vitro ABAAMO CNC(=O)[C@@H]([NH3+])Cc1c[nH]cn1 39133055 343203461 /nfs/dbraw/zinc/20/34/61/343203461.db2.gz BKNRTJJZMZGFEH-LURJTMIESA-N 1 1 168.200 -0.975 50 0 in-vitro ABAAMO C[N@H+]1CCCNC(=O)C1 39189085 343205550 /nfs/dbraw/zinc/20/55/50/343205550.db2.gz AIRVCSGEUIGZQP-UHFFFAOYSA-N 1 1 128.175 -0.562 50 0 in-vitro ABAAMO C[C@H]1C[N@H+](C)CCN1 39409370 343212277 /nfs/dbraw/zinc/21/22/77/343212277.db2.gz FMMUNDXXVADKHS-LURJTMIESA-N 1 1 114.192 -0.090 50 0 in-vitro ABAAMO C[N@@H+]1[C@H]2CC[C@@H]1CNC(=O)C2 39292056 343210179 /nfs/dbraw/zinc/21/01/79/343210179.db2.gz ZPLMTUXXQQUKDH-NKWVEPMBSA-N 1 1 154.213 -0.031 50 0 ABAAMO C[C@H]1C[N@@H+](C)CCN1 39409370 343212279 /nfs/dbraw/zinc/21/22/79/343212279.db2.gz FMMUNDXXVADKHS-LURJTMIESA-N 1 1 114.192 -0.090 50 0 in-vitro ABAAMO CNCC[NH2+]C1CC1 39712241 343213947 /nfs/dbraw/zinc/21/39/47/343213947.db2.gz XJRPIZCHFSKXPJ-UHFFFAOYSA-N 1 1 114.192 -0.042 50 0 ABAAMO CN(CCO)C[C@H]1CC[NH2+]C1 42783398 343249250 /nfs/dbraw/zinc/24/92/50/343249250.db2.gz VGPVRVXAKNBFOG-QMMMGPOBSA-N 1 1 158.245 -0.480 50 0 ABAAMO C[C@H]([NH3+])c1nc[nH]n1 42041018 343237504 /nfs/dbraw/zinc/23/75/04/343237504.db2.gz IMLWJUNNDJGOPB-VKHMYHEASA-N 1 1 112.136 -0.176 50 0 in-vitro ABAAMO CN(CCO)C[C@@H]1CCC[NH2+]C1 42783247 343249222 /nfs/dbraw/zinc/24/92/22/343249222.db2.gz HXQBFDOWIFUEKW-SECBINFHSA-N 1 1 172.272 -0.090 50 0 ABAAMO CN(C)C(=O)c1n[nH]c2c1C[NH2+]CC2 42783790 343249359 /nfs/dbraw/zinc/24/93/59/343249359.db2.gz DNPLFBIKFLQTNS-UHFFFAOYSA-N 1 1 194.238 -0.243 50 0 ABAAMO CN(CCO)C[C@H]1CCC[NH2+]C1 42783248 343249420 /nfs/dbraw/zinc/24/94/20/343249420.db2.gz HXQBFDOWIFUEKW-VIFPVBQESA-N 1 1 172.272 -0.090 50 0 ABAAMO CN(CCO)C[C@@H]1CC[NH2+]C1 42783397 343249451 /nfs/dbraw/zinc/24/94/51/343249451.db2.gz VGPVRVXAKNBFOG-MRVPVSSYSA-N 1 1 158.245 -0.480 50 0 ABAAMO Cc1nc([C@@H]2C[NH2+]CCO2)n[nH]1 43705448 343259589 /nfs/dbraw/zinc/25/95/89/343259589.db2.gz VBDUKNRDDGJJLR-LURJTMIESA-N 1 1 168.200 -0.226 50 0 in-vitro ABAAMO Cc1nc([C@H]2C[NH2+]CCO2)n[nH]1 43705449 343259607 /nfs/dbraw/zinc/25/96/07/343259607.db2.gz VBDUKNRDDGJJLR-ZCFIWIBFSA-N 1 1 168.200 -0.226 50 0 in-vitro ABAAMO C[NH2+]C1CNC1 44559988 343267756 /nfs/dbraw/zinc/26/77/56/343267756.db2.gz NQPTWMKTGPWPMX-UHFFFAOYSA-N 1 1 86.138 -0.822 50 0 in-vitro ABAAMO CC(C)[N@@H+]1CCNC(=O)C1 48343756 343274166 /nfs/dbraw/zinc/27/41/66/343274166.db2.gz DBVKYEXSUFWIJB-UHFFFAOYSA-N 1 1 142.202 -0.173 50 0 ABAAMO CC(C)[N@H+]1CCNC(=O)C1 48343756 343274168 /nfs/dbraw/zinc/27/41/68/343274168.db2.gz DBVKYEXSUFWIJB-UHFFFAOYSA-N 1 1 142.202 -0.173 50 0 ABAAMO C[NH+]1CCN(C(=O)CCC(N)=O)CC1 49811986 343277272 /nfs/dbraw/zinc/27/72/72/343277272.db2.gz VCQICGXPMCVNDC-UHFFFAOYSA-N 1 1 199.254 -0.974 50 0 ABAAMO Cc1nc(CN2CC[NH2+]CC2)n[nH]1 51658813 343290456 /nfs/dbraw/zinc/29/04/56/343290456.db2.gz JRISRJRDVXFGFQ-UHFFFAOYSA-N 1 1 181.243 -0.482 50 0 in-vitro ABAAMO C[C@H]1C[NH2+]CCN1S(C)(=O)=O 54371865 343322270 /nfs/dbraw/zinc/32/22/70/343322270.db2.gz PSZFGHUEAYIHLB-LURJTMIESA-N 1 1 178.257 -0.760 50 0 in-vitro ABAAMO CN(C)C[C@H]1C[NH2+]CCOC1 54956974 343332199 /nfs/dbraw/zinc/33/21/99/343332199.db2.gz MJCLSQRYBITXKF-MRVPVSSYSA-N 1 1 158.245 -0.216 50 0 ABAAMO C[N@@H+]1C[C@H](N)C[C@H]1CO 54956939 343332403 /nfs/dbraw/zinc/33/24/03/343332403.db2.gz FHDKMBDQMNUHAC-RITPCOANSA-N 1 1 130.191 -0.990 50 0 in-vitro ABAAMO C[N@H+]1C[C@H](N)C[C@H]1CO 54956939 343332404 /nfs/dbraw/zinc/33/24/04/343332404.db2.gz FHDKMBDQMNUHAC-RITPCOANSA-N 1 1 130.191 -0.990 50 0 in-vitro ABAAMO C[C@H]1C[C@@H]([NH3+])C(=O)O1 57211593 343336004 /nfs/dbraw/zinc/33/60/04/343336004.db2.gz WORFHQJFGHUFMS-IUYQGCFVSA-N 1 1 115.132 -0.351 50 0 in-vitro ABAAMO C[C@H]1C[C@H]([NH3+])C(=O)O1 57211591 343336331 /nfs/dbraw/zinc/33/63/31/343336331.db2.gz WORFHQJFGHUFMS-IMJSIDKUSA-N 1 1 115.132 -0.351 50 0 in-vitro ABAAMO Cn1cc[nH+]c1N1CC[C@H](O)C1 61707554 343361351 /nfs/dbraw/zinc/36/13/51/343361351.db2.gz LWMGOKPUGBNYFD-ZETCQYMHSA-N 1 1 167.212 -0.009 50 0 ABAAMO C[C@H]1CN(S(C)(=O)=O)CC[NH2+]1 62566834 343375773 /nfs/dbraw/zinc/37/57/73/343375773.db2.gz AHXSBNBPHMFXGQ-LURJTMIESA-N 1 1 178.257 -0.760 50 0 ABAAMO C[C@H]1C[NH2+]CCN1C(=O)CN(C)C 62567222 343376258 /nfs/dbraw/zinc/37/62/58/343376258.db2.gz AWPMCYBSXNATIJ-QMMMGPOBSA-N 1 1 185.271 -0.632 50 0 ABAAMO CC1(C)CN(S(C)(=O)=O)CC[NH2+]1 62567674 343376544 /nfs/dbraw/zinc/37/65/44/343376544.db2.gz XGPSKFQWNTUFSH-UHFFFAOYSA-N 1 1 192.284 -0.370 50 0 in-vitro ABAAMO CNC(=O)CN1CCC(C[NH2+]C)CC1 63165789 343403327 /nfs/dbraw/zinc/40/33/27/343403327.db2.gz VQWKKMLIEWOSTQ-UHFFFAOYSA-N 1 1 199.298 -0.336 50 0 in-vitro ABAAMO C[N@H+]1CC[C@H]1CO 66055229 343408987 /nfs/dbraw/zinc/40/89/87/343408987.db2.gz ODRFPWJCWBQAJR-YFKPBYRVSA-N 1 1 101.149 -0.317 50 0 in-vitro ABAAMO CN(C)CC1C[NH2+]C1 66340134 343410333 /nfs/dbraw/zinc/41/03/33/343410333.db2.gz MSHQGNNZIQLBHV-UHFFFAOYSA-N 1 1 114.192 -0.233 50 0 in-vitro ABAAMO CN(C)C[C@]1(O)CCC[NH2+]C1 67425195 343410780 /nfs/dbraw/zinc/41/07/80/343410780.db2.gz PFNNMDIHGDEFDN-QMMMGPOBSA-N 1 1 158.245 -0.338 50 0 in-vitro ABAAMO C[N@@H+]1C[C@@H]([NH3+])C[C@H]1C(=O)[O-] 67425128 343410890 /nfs/dbraw/zinc/41/08/90/343410890.db2.gz QAMNOCJJWVAJCX-WHFBIAKZSA-N 1 1 144.174 -0.898 50 0 in-vitro ABAAMO CN(C)C[C@@]1(O)CCC[NH2+]C1 67425196 343410855 /nfs/dbraw/zinc/41/08/55/343410855.db2.gz PFNNMDIHGDEFDN-MRVPVSSYSA-N 1 1 158.245 -0.338 50 0 in-vitro ABAAMO CN(C)[C@H]1CC[NH2+]C[C@@H]1O 67425098 343410876 /nfs/dbraw/zinc/41/08/76/343410876.db2.gz ASJQOSZDBAQHIA-BQBZGAKWSA-N 1 1 144.218 -0.729 50 0 ABAAMO C[NH+](C)[C@H]1CCNC[C@@H]1O 67425098 343410877 /nfs/dbraw/zinc/41/08/77/343410877.db2.gz ASJQOSZDBAQHIA-BQBZGAKWSA-N 1 1 144.218 -0.729 50 0 ABAAMO C[N@H+]1C[C@@H]([NH3+])C[C@H]1C(=O)[O-] 67425128 343410892 /nfs/dbraw/zinc/41/08/92/343410892.db2.gz QAMNOCJJWVAJCX-WHFBIAKZSA-N 1 1 144.174 -0.898 50 0 in-vitro ABAAMO CN(C)CC(=O)N[C@H]1CCC[NH2+]C1 67802686 343411413 /nfs/dbraw/zinc/41/14/13/343411413.db2.gz RVXWRTNBAGWEQH-QMMMGPOBSA-N 1 1 185.271 -0.584 50 0 ABAAMO C[C@H]1CC[NH2+]C[C@H]1N 68577498 343411609 /nfs/dbraw/zinc/41/16/09/343411609.db2.gz WAVKYGIWXZBFIE-NTSWFWBYSA-N 1 1 114.192 -0.057 50 0 ABAAMO C[C@H]1CC[NH2+]C[C@@H]1N 68577495 343411739 /nfs/dbraw/zinc/41/17/39/343411739.db2.gz WAVKYGIWXZBFIE-WDSKDSINSA-N 1 1 114.192 -0.057 50 0 ABAAMO COC(=O)[C@@]1([NH3+])CCCOC1 70016041 343466448 /nfs/dbraw/zinc/46/64/48/343466448.db2.gz RJIKNLGXPWRDKF-SSDOTTSWSA-N 1 1 159.185 -0.333 50 0 ABAAMO CC[C@@]([NH3+])(COC)C(=O)OC 70657034 343520784 /nfs/dbraw/zinc/52/07/84/343520784.db2.gz UIZBFYLHPZYWTI-SSDOTTSWSA-N 1 1 161.201 -0.087 50 0 ABAAMO C[N@H+]1CCC[C@H](N2CCNCC2=O)C1 70937174 343542408 /nfs/dbraw/zinc/54/24/08/343542408.db2.gz GGZFLIJWXWNYSR-VIFPVBQESA-N 1 1 197.282 -0.488 50 0 in-vitro ABAAMO C[C@@]12CCC[N@H+]1C[C@@H](CO)NC2 72233240 343567535 /nfs/dbraw/zinc/56/75/35/343567535.db2.gz SVLLXVCYCIIKAA-IUCAKERBSA-N 1 1 170.256 -0.195 50 0 ABAAMO C[C@H](O)[C@H]1C[N@H+]2CCC[C@@H]2CN1 72233237 343567559 /nfs/dbraw/zinc/56/75/59/343567559.db2.gz KLFQSTATLFRDOG-DJLDLDEBSA-N 1 1 170.256 -0.197 50 0 ABAAMO C[C@H](O)[C@@H]1C[N@H+]2CCC[C@@H]2CN1 72233235 343567599 /nfs/dbraw/zinc/56/75/99/343567599.db2.gz KLFQSTATLFRDOG-YIZRAAEISA-N 1 1 170.256 -0.197 50 0 ABAAMO CC1(C)C[NH2+]CC(=O)N1 72233200 343567619 /nfs/dbraw/zinc/56/76/19/343567619.db2.gz JQSRSLNOFGCYKF-UHFFFAOYSA-N 1 1 128.175 -0.516 50 0 ABAAMO C[N@@H+]1C[C@@H]2C[C@]2(N)C1 72231422 343567673 /nfs/dbraw/zinc/56/76/73/343567673.db2.gz MNDNHUQXXUMNKO-WDSKDSINSA-N 1 1 112.176 -0.351 50 0 ABAAMO C[N@H+]1C[C@@H]2C[C@]2(N)C1 72231422 343567674 /nfs/dbraw/zinc/56/76/74/343567674.db2.gz MNDNHUQXXUMNKO-WDSKDSINSA-N 1 1 112.176 -0.351 50 0 ABAAMO C[C@@]12CCC[N@H+]1C[C@H](CO)NC2 72233239 343567709 /nfs/dbraw/zinc/56/77/09/343567709.db2.gz SVLLXVCYCIIKAA-BDAKNGLRSA-N 1 1 170.256 -0.195 50 0 ABAAMO CC(C)[N@H+]1CCN[C@H](C(N)=O)C1 72343358 343568904 /nfs/dbraw/zinc/56/89/04/343568904.db2.gz STTDMMKQXDAKRS-ZETCQYMHSA-N 1 1 171.244 -0.846 50 0 ABAAMO CNC(=O)[C@@H]1C[N@H+](C(C)C)CCN1 72343366 343568929 /nfs/dbraw/zinc/56/89/29/343568929.db2.gz CSUBHJXXBMFMGG-QMMMGPOBSA-N 1 1 185.271 -0.585 50 0 ABAAMO CC(C)[N@H+]1CCN[C@@H](C(N)=O)C1 72343359 343569070 /nfs/dbraw/zinc/56/90/70/343569070.db2.gz STTDMMKQXDAKRS-SSDOTTSWSA-N 1 1 171.244 -0.846 50 0 ABAAMO CNC(=O)[C@H]1C[N@H+](C(C)C)CCN1 72343367 343569280 /nfs/dbraw/zinc/56/92/80/343569280.db2.gz CSUBHJXXBMFMGG-MRVPVSSYSA-N 1 1 185.271 -0.585 50 0 ABAAMO CN1CC[NH2+]C(C)(C)C1=O 74941752 343574976 /nfs/dbraw/zinc/57/49/76/343574976.db2.gz JHGKOTVMWVTJJF-UHFFFAOYSA-N 1 1 142.202 -0.173 50 0 in-vitro ABAAMO C[N@@H+]1CC[C@H]2OCCN[C@@H]2C1 76591806 343579869 /nfs/dbraw/zinc/57/98/69/343579869.db2.gz YYCQWPUGLXCXGU-HTQZYQBOSA-N 1 1 156.229 -0.321 50 0 in-vitro ABAAMO C[N@H+]1CC[C@H]2OCCN[C@@H]2C1 76591806 343579871 /nfs/dbraw/zinc/57/98/71/343579871.db2.gz YYCQWPUGLXCXGU-HTQZYQBOSA-N 1 1 156.229 -0.321 50 0 in-vitro ABAAMO C[N@@H+]1CC[C@@H]2OCCN[C@@H]2C1 76591809 343579894 /nfs/dbraw/zinc/57/98/94/343579894.db2.gz YYCQWPUGLXCXGU-SFYZADRCSA-N 1 1 156.229 -0.321 50 0 in-vitro ABAAMO C[N@H+]1CC[C@@H]2OCCN[C@@H]2C1 76591809 343579897 /nfs/dbraw/zinc/57/98/97/343579897.db2.gz YYCQWPUGLXCXGU-SFYZADRCSA-N 1 1 156.229 -0.321 50 0 in-vitro ABAAMO CCn1nnc(C[NH3+])n1 77260060 343580584 /nfs/dbraw/zinc/58/05/84/343580584.db2.gz WECYSIGVSIVVIL-UHFFFAOYSA-N 1 1 127.151 -0.848 50 0 ABAAMO C[C@H]1C[NH2+]CC(=O)N1 81991103 343594617 /nfs/dbraw/zinc/59/46/17/343594617.db2.gz ASFOHWKEKBODLZ-BYPYZUCNSA-N 1 1 114.148 -0.906 50 0 in-vitro ABAAMO CN(C)C[C@](C)(O)C[NH3+] 82164875 343595823 /nfs/dbraw/zinc/59/58/23/343595823.db2.gz RVVWAUIOBTWDNB-ZCFIWIBFSA-N 1 1 132.207 -0.742 50 0 in-vitro ABAAMO CN(C)C[C@@](C)(O)C[NH3+] 82164879 343595959 /nfs/dbraw/zinc/59/59/59/343595959.db2.gz RVVWAUIOBTWDNB-LURJTMIESA-N 1 1 132.207 -0.742 50 0 in-vitro ABAAMO C[N@H+]1CC[C@@]2(CNCCO2)C1 82406240 343601709 /nfs/dbraw/zinc/60/17/09/343601709.db2.gz IRLNDDLUYKWEHC-MRVPVSSYSA-N 1 1 156.229 -0.320 50 0 ABAAMO CN1CC[C@@]2(C[NH2+]CCO2)C1 82406240 343601711 /nfs/dbraw/zinc/60/17/11/343601711.db2.gz IRLNDDLUYKWEHC-MRVPVSSYSA-N 1 1 156.229 -0.320 50 0 ABAAMO C[N@H+]1CC[C@]2(CNCCO2)C1 82406239 343601992 /nfs/dbraw/zinc/60/19/92/343601992.db2.gz IRLNDDLUYKWEHC-QMMMGPOBSA-N 1 1 156.229 -0.320 50 0 ABAAMO CN1CC[C@]2(C[NH2+]CCO2)C1 82406239 343601995 /nfs/dbraw/zinc/60/19/95/343601995.db2.gz IRLNDDLUYKWEHC-QMMMGPOBSA-N 1 1 156.229 -0.320 50 0 ABAAMO CC1(C)CNC(=O)C[NH2+]1 82411216 343603016 /nfs/dbraw/zinc/60/30/16/343603016.db2.gz PXOYURQBVLPPOI-UHFFFAOYSA-N 1 1 128.175 -0.516 50 0 ABAAMO C[C@H]1[NH2+]CCn2cnnc21 82730688 343611836 /nfs/dbraw/zinc/61/18/36/343611836.db2.gz VSGTYKAWVBDDOE-RXMQYKEDSA-N 1 1 138.174 -0.058 50 0 in-vitro ABAAMO CN1CCN(C2CC([NH3+])C2)CC1 83137704 343616753 /nfs/dbraw/zinc/61/67/53/343616753.db2.gz FRWUAWMJAKBTTJ-UHFFFAOYSA-N 1 1 169.272 -0.277 50 0 ABAAMO CN(C)C[C@@H]1COCC[NH2+]1 83141828 343617167 /nfs/dbraw/zinc/61/71/67/343617167.db2.gz BJCCGQRWHQSBLQ-SSDOTTSWSA-N 1 1 144.218 -0.464 50 0 in-vitro ABAAMO CN(C)C[C@H]1COCC[NH2+]1 83141829 343617476 /nfs/dbraw/zinc/61/74/76/343617476.db2.gz BJCCGQRWHQSBLQ-ZETCQYMHSA-N 1 1 144.218 -0.464 50 0 in-vitro ABAAMO C[C@H]1C[N@H+](C[C@@H](C)O)CCN1 83339684 343618621 /nfs/dbraw/zinc/61/86/21/343618621.db2.gz HMDZCMMVIPVAFY-JGVFFNPUSA-N 1 1 158.245 -0.339 50 0 in-vitro ABAAMO C[C@H]1C[N@@H+](C[C@@H](C)O)CCN1 83339684 343618623 /nfs/dbraw/zinc/61/86/23/343618623.db2.gz HMDZCMMVIPVAFY-JGVFFNPUSA-N 1 1 158.245 -0.339 50 0 in-vitro ABAAMO CN(C)C(=O)[C@H]1COCC[NH2+]1 83610027 343621738 /nfs/dbraw/zinc/62/17/38/343621738.db2.gz XLWHSKYTKDHWMS-ZCFIWIBFSA-N 1 1 158.201 -0.937 50 0 ABAAMO Cc1nc(N)cc(NCCO)[nH+]1 83823559 343624556 /nfs/dbraw/zinc/62/45/56/343624556.db2.gz XGKJKBGIZBRYNM-UHFFFAOYSA-N 1 1 168.200 -0.229 50 0 ABAAMO CC1(C)CNCC[N@@H+]1CCO 83842731 343625494 /nfs/dbraw/zinc/62/54/94/343625494.db2.gz HKNCZKGCUSCZPL-UHFFFAOYSA-N 1 1 158.245 -0.338 50 0 in-vitro ABAAMO CC1(C)CNCC[N@H+]1CCO 83842731 343625495 /nfs/dbraw/zinc/62/54/95/343625495.db2.gz HKNCZKGCUSCZPL-UHFFFAOYSA-N 1 1 158.245 -0.338 50 0 in-vitro ABAAMO C[C@H]1CN[C@H](C)C[NH2+]1 84317011 343634189 /nfs/dbraw/zinc/63/41/89/343634189.db2.gz NSMWYRLQHIXVAP-OLQVQODUSA-N 1 1 114.192 -0.044 50 0 in-vitro ABAAMO C[C@H]1CNCC[NH2+]1 84317010 343634302 /nfs/dbraw/zinc/63/43/02/343634302.db2.gz JOMNTHCQHJPVAZ-YFKPBYRVSA-N 1 1 100.165 -0.432 50 0 in-vitro ABAAMO CC(C)[C@@H]1C[NH2+]CC(=O)N1 84426311 343636370 /nfs/dbraw/zinc/63/63/70/343636370.db2.gz ZPKZBSBPBXZYAJ-LURJTMIESA-N 1 1 142.202 -0.270 50 0 ABAAMO CC(C)[C@H]1C[NH2+]CC(=O)N1 84426312 343636649 /nfs/dbraw/zinc/63/66/49/343636649.db2.gz ZPKZBSBPBXZYAJ-ZCFIWIBFSA-N 1 1 142.202 -0.270 50 0 ABAAMO C[C@H]1C[NH2+]CC(=O)N1C 84425997 343636659 /nfs/dbraw/zinc/63/66/59/343636659.db2.gz ILWSUADBJSOIGH-YFKPBYRVSA-N 1 1 128.175 -0.564 50 0 in-vitro ABAAMO OCC[N@H+]1C[C@@H]2CC[C@H](C1)O2 85540875 343644883 /nfs/dbraw/zinc/64/48/83/343644883.db2.gz WZOGPBDBVGVCGF-OCAPTIKFSA-N 1 1 157.213 -0.158 50 0 ABAAMO C[N@@H+]1CCO[C@H](CON)C1 86335387 343651475 /nfs/dbraw/zinc/65/14/75/343651475.db2.gz YZAOLCFVDJMWSQ-LURJTMIESA-N 1 1 146.190 -0.793 50 0 in-vitro ABAAMO C[N@H+]1CCO[C@H](CON)C1 86335387 343651476 /nfs/dbraw/zinc/65/14/76/343651476.db2.gz YZAOLCFVDJMWSQ-LURJTMIESA-N 1 1 146.190 -0.793 50 0 in-vitro ABAAMO C[C@H]1C[NH2+]C[C@H](N)C1 87041055 343657411 /nfs/dbraw/zinc/65/74/11/343657411.db2.gz PQOHPULQDOKUOG-PHDIDXHHSA-N 1 1 114.192 -0.057 50 0 in-vitro ABAAMO C[C@H]1C[NH2+]C[C@@H](N)C1 87041051 343657541 /nfs/dbraw/zinc/65/75/41/343657541.db2.gz PQOHPULQDOKUOG-RITPCOANSA-N 1 1 114.192 -0.057 50 0 in-vitro ABAAMO CN(CCO)c1cc(N)[nH+]cn1 87808574 343665222 /nfs/dbraw/zinc/66/52/22/343665222.db2.gz CLLYPIMBHAAFDT-UHFFFAOYSA-N 1 1 168.200 -0.513 50 0 ABAAMO CN1CCN([C@@H]2CC[NH2+]C2)CC1 91241683 343676928 /nfs/dbraw/zinc/67/69/28/343676928.db2.gz SCNMGRFCMUWUNN-SECBINFHSA-N 1 1 169.272 -0.404 50 0 ABAAMO C[N@H+]1CCn2nc(N)cc2C1 91692441 343677881 /nfs/dbraw/zinc/67/78/81/343677881.db2.gz RWSWNQOCJVPCMF-UHFFFAOYSA-N 1 1 152.201 -0.089 50 0 in-vitro ABAAMO C[C@H](N)c1nnc2n1CC[NH2+]CC2 91987417 343678510 /nfs/dbraw/zinc/67/85/10/343678510.db2.gz PDWSPASWSRKZCZ-LURJTMIESA-N 1 1 181.243 -0.557 50 0 ABAAMO CN(C)CC[N@H+]1CC[C@H](CO)C1 95201962 343682324 /nfs/dbraw/zinc/68/23/24/343682324.db2.gz BWFCUVKILVMKLR-VIFPVBQESA-N 1 1 172.272 -0.138 50 0 in-vitro ABAAMO C[NH+](C)CCN1CC[C@H](CO)C1 95201962 343682326 /nfs/dbraw/zinc/68/23/26/343682326.db2.gz BWFCUVKILVMKLR-VIFPVBQESA-N 1 1 172.272 -0.138 50 0 in-vitro ABAAMO CN(C)CC[N@H+]1CC[C@@H](CO)C1 95201963 343682573 /nfs/dbraw/zinc/68/25/73/343682573.db2.gz BWFCUVKILVMKLR-SECBINFHSA-N 1 1 172.272 -0.138 50 0 in-vitro ABAAMO C[NH+](C)CCN1CC[C@@H](CO)C1 95201963 343682575 /nfs/dbraw/zinc/68/25/75/343682575.db2.gz BWFCUVKILVMKLR-SECBINFHSA-N 1 1 172.272 -0.138 50 0 in-vitro ABAAMO C[N@@H+](CC(=O)[O-])C1CC[NH2+]CC1 95470184 343683833 /nfs/dbraw/zinc/68/38/33/343683833.db2.gz OXRSIRFWLGEGHU-UHFFFAOYSA-N 1 1 172.228 -0.245 50 0 in-vitro ABAAMO CN(C)c1noc(C[NH3+])n1 95883435 343689105 /nfs/dbraw/zinc/68/91/05/343689105.db2.gz IASRKCSVBMWLTF-UHFFFAOYSA-N 1 1 142.162 -0.406 50 0 in-vitro ABAAMO C[NH+]1CCN(C#N)CC1 96094083 343694592 /nfs/dbraw/zinc/69/45/92/343694592.db2.gz VMGJEMZVRQAYRA-UHFFFAOYSA-N 1 1 125.175 -0.285 50 0 ABAAMO C[N@H+]1CC[C@@H]1CO 98091376 343704866 /nfs/dbraw/zinc/70/48/66/343704866.db2.gz ODRFPWJCWBQAJR-RXMQYKEDSA-N 1 1 101.149 -0.317 50 0 ABAAMO CNC(=O)[C@@H](C)C[N@H+](C)CCN 98096503 343705375 /nfs/dbraw/zinc/70/53/75/343705375.db2.gz ICHUYEMYHBQHAR-ZETCQYMHSA-N 1 1 173.260 -0.741 50 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