smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[NH2+]C[C@H](N)CC 40410033 537833664 /nfs/dbraw/zinc/83/36/64/537833664.db2.gz OAYLSWGYEKKBCA-MRVPVSSYSA-N 1 1 144.262 1.113 40 0 ADABMO CC[C@H](N)C[NH2+]C(C)(C)C 40398150 537835284 /nfs/dbraw/zinc/83/52/84/537835284.db2.gz LNGHILINGIFMEQ-ZETCQYMHSA-N 1 1 144.262 1.112 40 0 ADABMO CC[C@@H](N)C[NH2+]C(C)(C)C 40398152 537835769 /nfs/dbraw/zinc/83/57/69/537835769.db2.gz LNGHILINGIFMEQ-SSDOTTSWSA-N 1 1 144.262 1.112 40 0 ADABMO CCCC[NH2+]C[C@@H](N)CC 40410037 537838164 /nfs/dbraw/zinc/83/81/64/537838164.db2.gz OAYLSWGYEKKBCA-QMMMGPOBSA-N 1 1 144.262 1.113 40 0 ADABMO C[N@H+]1CC[C@H](Oc2ccc(F)cn2)C1 585653492 757246975 /nfs/dbraw/zinc/24/69/75/757246975.db2.gz GLLFNCGWRXMEJD-VIFPVBQESA-N 1 1 196.225 1.304 40 0 ADABMO C[N@H+]1CC[C@@H](Oc2ccc(F)cn2)C1 585653491 757250074 /nfs/dbraw/zinc/25/00/74/757250074.db2.gz GLLFNCGWRXMEJD-SECBINFHSA-N 1 1 196.225 1.304 40 0 ADABMO O=Cc1[nH+]ccc2[nH]ccc12 21020324 572236639 /nfs/dbraw/zinc/23/66/39/572236639.db2.gz LEXFKJBQDKNNJY-UHFFFAOYSA-N 1 1 146.149 1.375 40 0 ADABMO C[C@H]1CCCC[N@H+]1CCn1nccn1 888107039 757563951 /nfs/dbraw/zinc/56/39/51/757563951.db2.gz QIQHXUCCKKDFKG-JTQLQIEISA-N 1 1 194.282 1.153 40 0 ADABMO C[C@@H]1CCCC[N@H+]1CCn1nccn1 888107040 757564249 /nfs/dbraw/zinc/56/42/49/757564249.db2.gz QIQHXUCCKKDFKG-SNVBAGLBSA-N 1 1 194.282 1.153 40 0 ADABMO CCOC(=O)C1=CC[C@@H]2CC[C@H]1[N@H+]2C 59128657 572965792 /nfs/dbraw/zinc/96/57/92/572965792.db2.gz YNQKCHQJQNRNHW-PSASIEDQSA-N 1 1 195.262 1.342 40 0 in-vitro ADABMO O=C1CCC[N@H+](C2CC2)CC1 107219428 573418021 /nfs/dbraw/zinc/41/80/21/573418021.db2.gz RPEZRXVEUNIHAW-UHFFFAOYSA-N 1 1 153.225 1.204 40 0 ADABMO Cc1cc(F)cn2cc[nH+]c12 238537344 573844158 /nfs/dbraw/zinc/84/41/58/573844158.db2.gz OMUMSKPAGOGUEE-UHFFFAOYSA-N 1 1 150.156 1.782 40 0 ADABMO Cc1[nH]nc2ccc(C[NH3+])cc12 82217412 573989355 /nfs/dbraw/zinc/98/93/55/573989355.db2.gz OFGCISRIBXCDPL-UHFFFAOYSA-N 1 1 161.208 1.330 40 0 ADABMO CCN(CC)c1[nH+]cccc1NC 252487442 673976816 /nfs/dbraw/zinc/97/68/16/673976816.db2.gz HWFNJDSMUSHDGW-UHFFFAOYSA-N 1 1 179.267 1.970 40 0 ADABMO Cc1nc(C[NH2+]C2CSC2)[nH]c1C 708997653 673992793 /nfs/dbraw/zinc/99/27/93/673992793.db2.gz NXZIYKJDQWXFLI-UHFFFAOYSA-N 1 1 197.307 1.232 40 0 ADABMO COC(=O)[C@@H]([NH3+])CCC1CCCCC1 148341480 1169245823 /nfs/dbraw/zinc/24/58/23/1169245823.db2.gz KCVPRRNRTQVESK-JTQLQIEISA-N 1 1 199.294 1.847 40 0 ADABMO CCN(CC)[PH+](C)C 168500913 1169289246 /nfs/dbraw/zinc/28/92/46/1169289246.db2.gz HWSDJCTYOVVIPO-UHFFFAOYSA-N 1 1 133.175 1.985 40 0 ADABMO CO[C@H]1C[C@@H](Cn2cc(C)[nH+]c2C)C1 721105131 674076618 /nfs/dbraw/zinc/07/66/18/674076618.db2.gz HRPGNDDIBHLTIQ-PHIMTYICSA-N 1 1 194.278 1.925 40 0 ADABMO CC([NH3+])c1nc(-c2ccccc2)c[nH]1 1560403763 1170663239 /nfs/dbraw/zinc/66/32/39/1170663239.db2.gz RXYWVPWEKNTKHM-UHFFFAOYSA-N 1 1 186.238 1.935 40 0 ADABMO C[C@H]([NH3+])C(=O)OCC1CCCC1 83137835 571711289 /nfs/dbraw/zinc/71/12/89/571711289.db2.gz GLGQFRASFDSOEB-ZETCQYMHSA-N 1 1 171.240 1.067 40 0 ADABMO C[C@H]1C[NH2+]C[C@H](C)N1C(C)(C)C 39779834 571940917 /nfs/dbraw/zinc/94/09/17/571940917.db2.gz UPORNSUEXPGLFD-IUCAKERBSA-N 1 1 170.300 1.467 40 0 ADABMO N[C@@H]1C[NH2+]C[C@@H](c2ccccc2)C1 44136181 572360310 /nfs/dbraw/zinc/36/03/10/572360310.db2.gz RDKCGHQMCRKTCN-QWRGUYRKSA-N 1 1 176.263 1.091 40 0 ADABMO N[C@@H]1C[NH2+]C[C@H](c2ccccc2)C1 44136179 572358727 /nfs/dbraw/zinc/35/87/27/572358727.db2.gz RDKCGHQMCRKTCN-MNOVXSKESA-N 1 1 176.263 1.091 40 0 ADABMO N[C@H]1C[NH2+]C[C@@H](c2ccccc2)C1 44136187 572360058 /nfs/dbraw/zinc/36/00/58/572360058.db2.gz RDKCGHQMCRKTCN-WDEREUQCSA-N 1 1 176.263 1.091 40 0 ADABMO N[C@H]1C[NH2+]C[C@H](c2ccccc2)C1 44136184 572360450 /nfs/dbraw/zinc/36/04/50/572360450.db2.gz RDKCGHQMCRKTCN-GHMZBOCLSA-N 1 1 176.263 1.091 40 0 ADABMO OC[C@H]1CCCC[N@@H+]1Cc1cocn1 74241804 572455187 /nfs/dbraw/zinc/45/51/87/572455187.db2.gz IXTZAQGANPSRLZ-SNVBAGLBSA-N 1 1 196.250 1.021 40 0 ADABMO OC[C@H]1CCCC[N@H+]1Cc1cocn1 74241804 572455190 /nfs/dbraw/zinc/45/51/90/572455190.db2.gz IXTZAQGANPSRLZ-SNVBAGLBSA-N 1 1 196.250 1.021 40 0 ADABMO OC[C@@H]1CCCC[N@@H+]1Cc1cocn1 74241805 572455969 /nfs/dbraw/zinc/45/59/69/572455969.db2.gz IXTZAQGANPSRLZ-JTQLQIEISA-N 1 1 196.250 1.021 40 0 ADABMO OC[C@@H]1CCCC[N@H+]1Cc1cocn1 74241805 572455973 /nfs/dbraw/zinc/45/59/73/572455973.db2.gz IXTZAQGANPSRLZ-JTQLQIEISA-N 1 1 196.250 1.021 40 0 ADABMO C[C@@H]1CCc2[nH]c[nH+]c2C1 18563040 572617159 /nfs/dbraw/zinc/61/71/59/572617159.db2.gz PWZQQGFNXZFVEZ-ZCFIWIBFSA-N 1 1 136.198 1.535 40 0 ADABMO C[C@@H]1CCc2[nH+]c[nH]c2C1 18563040 572617167 /nfs/dbraw/zinc/61/71/67/572617167.db2.gz PWZQQGFNXZFVEZ-ZCFIWIBFSA-N 1 1 136.198 1.535 40 0 ADABMO C[C@H]1CCc2[nH]c[nH+]c2C1 18563042 572618450 /nfs/dbraw/zinc/61/84/50/572618450.db2.gz PWZQQGFNXZFVEZ-LURJTMIESA-N 1 1 136.198 1.535 40 0 ADABMO C[C@H]1CCc2[nH+]c[nH]c2C1 18563042 572618452 /nfs/dbraw/zinc/61/84/52/572618452.db2.gz PWZQQGFNXZFVEZ-LURJTMIESA-N 1 1 136.198 1.535 40 0 ADABMO CCCCCC[N@@H+](C)CCO 49633341 573016888 /nfs/dbraw/zinc/01/68/88/573016888.db2.gz ZCMDQLIBAYWMDE-UHFFFAOYSA-N 1 1 159.273 1.491 40 0 ADABMO Cc1cc(-n2cc[nH+]c2C)nc(C)n1 82615611 573125684 /nfs/dbraw/zinc/12/56/84/573125684.db2.gz ZFLVGVQWPSOVHJ-UHFFFAOYSA-N 1 1 188.234 1.588 40 0 ADABMO CCCCC[N@@H+](C)CCC(=O)OC 37171911 573233622 /nfs/dbraw/zinc/23/36/22/573233622.db2.gz ZWKFEVVFVAGPDE-UHFFFAOYSA-N 1 1 187.283 1.672 40 0 in-vitro ADABMO C[C@H]1C[N@H+]([C@@H]2CCC[C@@H]2O)C[C@@H](C)O1 37489612 486720409 /nfs/dbraw/zinc/72/04/09/486720409.db2.gz RXDJMFGLRZRFCA-YTWAJWBKSA-N 1 1 199.294 1.009 40 0 ADABMO CN1CCC[N@H+](C2CCCCC2)CC1 146666126 486952317 /nfs/dbraw/zinc/95/23/17/486952317.db2.gz KRIOBTLNVKXIRH-UHFFFAOYSA-N 1 1 196.338 1.957 40 0 ADABMO CCCC[N@H+]1C[C@@H](O)C[C@@H]1C(C)C 217883094 487028110 /nfs/dbraw/zinc/02/81/10/487028110.db2.gz UMKIUIPRYYPFML-WDEREUQCSA-N 1 1 185.311 1.878 40 0 ADABMO CCCC[C@@H]1C[C@@H](O)C[N@H+]1CCF 217882330 487027940 /nfs/dbraw/zinc/02/79/40/487027940.db2.gz FSDFQWCYNJXZSZ-NXEZZACHSA-N 1 1 189.274 1.581 40 0 ADABMO CCCC[N@H+]1C[C@H](O)C[C@@H]1C(C)C 217883205 487027981 /nfs/dbraw/zinc/02/79/81/487027981.db2.gz UMKIUIPRYYPFML-GHMZBOCLSA-N 1 1 185.311 1.878 40 0 ADABMO CC(C)C[N@H+]1C[C@@H](O)C[C@@H]1C(C)C 217883384 487028003 /nfs/dbraw/zinc/02/80/03/487028003.db2.gz YLSMBIYDGFVMHA-WDEREUQCSA-N 1 1 185.311 1.734 40 0 ADABMO CCCC[C@@H]1C[C@H](O)C[N@H+]1CCF 217882484 487028063 /nfs/dbraw/zinc/02/80/63/487028063.db2.gz FSDFQWCYNJXZSZ-ZJUUUORDSA-N 1 1 189.274 1.581 40 0 ADABMO CC(C)C[N@H+]1C[C@H](O)C[C@@H]1C(C)C 217883439 487028104 /nfs/dbraw/zinc/02/81/04/487028104.db2.gz YLSMBIYDGFVMHA-GHMZBOCLSA-N 1 1 185.311 1.734 40 0 ADABMO CCC[N@H+]1C[C@@H](O)C[C@@H]1C(C)C 217882908 487028242 /nfs/dbraw/zinc/02/82/42/487028242.db2.gz HDCXAQMRXJTOMR-VHSXEESVSA-N 1 1 171.284 1.488 40 0 ADABMO CCCC[C@H]1C[C@H](O)C[N@H+]1CCF 217882545 487028320 /nfs/dbraw/zinc/02/83/20/487028320.db2.gz FSDFQWCYNJXZSZ-UWVGGRQHSA-N 1 1 189.274 1.581 40 0 ADABMO CCCC[C@H]1C[C@@H](O)C[N@H+]1CCF 217882381 487028334 /nfs/dbraw/zinc/02/83/34/487028334.db2.gz FSDFQWCYNJXZSZ-VHSXEESVSA-N 1 1 189.274 1.581 40 0 ADABMO CCC[N@H+]1C[C@H](O)C[C@@H]1C(C)C 217882984 487028360 /nfs/dbraw/zinc/02/83/60/487028360.db2.gz HDCXAQMRXJTOMR-NXEZZACHSA-N 1 1 171.284 1.488 40 0 ADABMO CC[C@H](C)C[N@H+]1CCc2nn[nH]c2C1 682674769 487066531 /nfs/dbraw/zinc/06/65/31/487066531.db2.gz RGTXPASSTUVDFV-QMMMGPOBSA-N 1 1 194.282 1.209 40 0 ADABMO CC[C@H](C)C[N@@H+]1CCc2n[nH]nc2C1 682674769 487066534 /nfs/dbraw/zinc/06/65/34/487066534.db2.gz RGTXPASSTUVDFV-QMMMGPOBSA-N 1 1 194.282 1.209 40 0 ADABMO CC[C@H](C)C[N@H+]1CCc2n[nH]nc2C1 682674769 487066540 /nfs/dbraw/zinc/06/65/40/487066540.db2.gz RGTXPASSTUVDFV-QMMMGPOBSA-N 1 1 194.282 1.209 40 0 ADABMO CC[C@@H](C)C[N@H+]1CCc2nn[nH]c2C1 682674768 487066635 /nfs/dbraw/zinc/06/66/35/487066635.db2.gz RGTXPASSTUVDFV-MRVPVSSYSA-N 1 1 194.282 1.209 40 0 ADABMO CC[C@@H](C)C[N@@H+]1CCc2n[nH]nc2C1 682674768 487066641 /nfs/dbraw/zinc/06/66/41/487066641.db2.gz RGTXPASSTUVDFV-MRVPVSSYSA-N 1 1 194.282 1.209 40 0 ADABMO CC[C@@H](C)C[N@H+]1CCc2n[nH]nc2C1 682674768 487066644 /nfs/dbraw/zinc/06/66/44/487066644.db2.gz RGTXPASSTUVDFV-MRVPVSSYSA-N 1 1 194.282 1.209 40 0 ADABMO CC[N@@H+]1CC[C@@](CN)(C(C)(C)C)C1 866702856 583332086 /nfs/dbraw/zinc/33/20/86/583332086.db2.gz HHPHFHDCAYPLGF-NSHDSACASA-N 1 1 184.327 1.703 40 0 ADABMO CC[N@H+]1CC[C@@](CN)(C(C)(C)C)C1 866702856 583332089 /nfs/dbraw/zinc/33/20/89/583332089.db2.gz HHPHFHDCAYPLGF-NSHDSACASA-N 1 1 184.327 1.703 40 0 ADABMO CC[N@@H+]1CC[C@](CN)(C(C)(C)C)C1 866702824 583332137 /nfs/dbraw/zinc/33/21/37/583332137.db2.gz HHPHFHDCAYPLGF-LLVKDONJSA-N 1 1 184.327 1.703 40 0 ADABMO CC[N@H+]1CC[C@](CN)(C(C)(C)C)C1 866702824 583332140 /nfs/dbraw/zinc/33/21/40/583332140.db2.gz HHPHFHDCAYPLGF-LLVKDONJSA-N 1 1 184.327 1.703 40 0 ADABMO CC(C)(C)OC(=O)[C@@H]([NH3+])CC1CC1 136875779 583491539 /nfs/dbraw/zinc/49/15/39/583491539.db2.gz RCKUJSHNLSHNJR-QMMMGPOBSA-N 1 1 185.267 1.456 40 0 ADABMO C[C@@H](CC[NH+](C)C)NC1CSC1 307950698 491072499 /nfs/dbraw/zinc/07/24/99/491072499.db2.gz NXVVOYGPKKATHT-QMMMGPOBSA-N 1 1 188.340 1.032 40 0 ADABMO C[C@@H](CCN(C)C)[NH2+]C1CSC1 307950698 491072500 /nfs/dbraw/zinc/07/25/00/491072500.db2.gz NXVVOYGPKKATHT-QMMMGPOBSA-N 1 1 188.340 1.032 40 0 ADABMO C[C@H](CC[NH+](C)C)NC1CSC1 307950697 491072603 /nfs/dbraw/zinc/07/26/03/491072603.db2.gz NXVVOYGPKKATHT-MRVPVSSYSA-N 1 1 188.340 1.032 40 0 ADABMO C[C@H](CCN(C)C)[NH2+]C1CSC1 307950697 491072605 /nfs/dbraw/zinc/07/26/05/491072605.db2.gz NXVVOYGPKKATHT-MRVPVSSYSA-N 1 1 188.340 1.032 40 0 ADABMO C[N@H+]1CC[C@@H](Oc2ccccn2)C1 26652439 697619044 /nfs/dbraw/zinc/61/90/44/697619044.db2.gz DYDHHAHLVCSNJZ-SECBINFHSA-N 1 1 178.235 1.165 40 0 ADABMO Cc1cccc(N2CCC(O)CC2)[nH+]1 40452526 132176964 /nfs/dbraw/zinc/17/69/64/132176964.db2.gz ZRNKWHAVFJKAEO-UHFFFAOYSA-N 1 1 192.262 1.351 40 0 ADABMO Nc1nc(N2CCCCC2)cc[nH+]1 1644840 132179335 /nfs/dbraw/zinc/17/93/35/132179335.db2.gz KDBBKFWKXHVPKZ-UHFFFAOYSA-N 1 1 178.239 1.049 40 0 ADABMO Nc1ccc(N2CCSCC2)[nH+]c1 1567227 132179534 /nfs/dbraw/zinc/17/95/34/132179534.db2.gz NKLXYOSMDJYRCX-UHFFFAOYSA-N 1 1 195.291 1.217 40 0 ADABMO C[C@H]1[NH2+]CCN(c2ccccc2)C1=O 16944516 132183497 /nfs/dbraw/zinc/18/34/97/132183497.db2.gz MBOWZCXVWQNVEF-SECBINFHSA-N 1 1 190.246 1.011 40 0 in-vitro ADABMO C[C@@H]1[NH2+]CCN(c2ccccc2)C1=O 16944513 132184065 /nfs/dbraw/zinc/18/40/65/132184065.db2.gz MBOWZCXVWQNVEF-VIFPVBQESA-N 1 1 190.246 1.011 40 0 in-vitro ADABMO Cc1ccc(N2CCC(O)CC2)[nH+]c1 38575730 132189612 /nfs/dbraw/zinc/18/96/12/132189612.db2.gz JBQHLVDKECTGIC-UHFFFAOYSA-N 1 1 192.262 1.351 40 0 ADABMO Cc1ccc(N2CCC[C@@H](O)C2)[nH+]c1 40434910 132189965 /nfs/dbraw/zinc/18/99/65/132189965.db2.gz OLGPZRUCTXZDOR-SNVBAGLBSA-N 1 1 192.262 1.351 40 0 ADABMO Cc1ccc(N2CCC[C@H](O)C2)[nH+]c1 40434909 132190051 /nfs/dbraw/zinc/19/00/51/132190051.db2.gz OLGPZRUCTXZDOR-JTQLQIEISA-N 1 1 192.262 1.351 40 0 ADABMO Cc1cc[nH+]c(N2CCC(O)CC2)c1 40434892 132190080 /nfs/dbraw/zinc/19/00/80/132190080.db2.gz HPNSLHZWLKKERP-UHFFFAOYSA-N 1 1 192.262 1.351 40 0 ADABMO C[NH+]1CCN(c2ccccc2F)CC1 82713125 132193689 /nfs/dbraw/zinc/19/36/89/132193689.db2.gz UXUQHCICMDURET-UHFFFAOYSA-N 1 1 194.253 1.578 40 0 ADABMO C[C@H]1CC[C@H](C)C1NC1=[NH+]CCO1 1627437 342953049 /nfs/dbraw/zinc/95/30/49/342953049.db2.gz GRUAEQIHHGJRFV-YUMQZZPRSA-N 1 1 182.267 1.397 40 0 ADABMO CN(C)CCC[NH+]1CCCCC1 1662149 342954751 /nfs/dbraw/zinc/95/47/51/342954751.db2.gz SAPSKBNHNBDXKN-UHFFFAOYSA-N 1 1 170.300 1.424 40 0 ADABMO C[C@H](O)C[N@@H+](C)Cc1ccccc1 1656361 342954895 /nfs/dbraw/zinc/95/48/95/342954895.db2.gz WLQCOCGZDBXUME-JTQLQIEISA-N 1 1 179.263 1.499 40 0 ADABMO CCCCOC(=O)[C@H]([NH3+])CC(C)C 1679137 342957547 /nfs/dbraw/zinc/95/75/47/342957547.db2.gz HYPLQEHLQMSBKE-SECBINFHSA-N 1 1 187.283 1.703 40 0 ADABMO C[N@H+]1CCC=C(C(C)(C)O)C1 1669058 342956005 /nfs/dbraw/zinc/95/60/05/342956005.db2.gz RHUXPJPYOVTLHR-UHFFFAOYSA-N 1 1 155.241 1.019 40 0 ADABMO CCCCOC(=O)[C@H]1C=C([NH3+])CCC1 5552679 343005135 /nfs/dbraw/zinc/00/51/35/343005135.db2.gz NOWGIERONLXCJC-SECBINFHSA-N 1 1 197.278 1.972 40 0 ADABMO C[N@H+]1CC[C@@H](c2ccccc2)[C@H](O)C1 5551292 343005184 /nfs/dbraw/zinc/00/51/84/343005184.db2.gz NBAFFAPYTHGFLN-NWDGAFQWSA-N 1 1 191.274 1.467 40 0 ADABMO C[N@H+]1CC[C@H]2CC(=O)N[C@]1(C)C2(C)C 5552277 343005192 /nfs/dbraw/zinc/00/51/92/343005192.db2.gz HRQAOXGXWYGLOV-KWQFWETISA-N 1 1 196.294 1.200 40 0 ADABMO C[N@H+]1CCc2cc(CO)sc2C1 6857767 343016774 /nfs/dbraw/zinc/01/67/74/343016774.db2.gz AUIZKMHBZLHDHB-UHFFFAOYSA-N 1 1 183.276 1.228 40 0 ADABMO CCc1nc(CC[NH3+])c2ccccn12 11569821 343022635 /nfs/dbraw/zinc/02/26/35/343022635.db2.gz OWQSJCBUVUZBMZ-UHFFFAOYSA-N 1 1 189.262 1.398 40 0 ADABMO Cc1nc(CC[NH3+])c2ccccn12 11569820 343022640 /nfs/dbraw/zinc/02/26/40/343022640.db2.gz NKCMXAGZHXROCW-UHFFFAOYSA-N 1 1 175.235 1.144 40 0 ADABMO C[C@H]([NH3+])c1nnc(C(C)(C)C)o1 11586053 343023053 /nfs/dbraw/zinc/02/30/53/343023053.db2.gz URXQFSQXWBCBHS-YFKPBYRVSA-N 1 1 169.228 1.387 40 0 ADABMO CC(C)c1ccc(C(=O)C[NH3+])cc1 11630519 343023551 /nfs/dbraw/zinc/02/35/51/343023551.db2.gz KLUCKQQSFVSFEI-UHFFFAOYSA-N 1 1 177.247 1.951 40 0 ADABMO CC[C@H]1COC[C@H]1Cc1c[nH+]cn1C 13285051 343033792 /nfs/dbraw/zinc/03/37/92/343033792.db2.gz GWYMEWXHNCZXOM-VHSXEESVSA-N 1 1 194.278 1.635 40 0 ADABMO CC(C)[N@@H+]1COCO[C@@H]2CCC[C@@H]21 17140735 343046004 /nfs/dbraw/zinc/04/60/04/343046004.db2.gz XQLWGNBBUDFALE-VHSXEESVSA-N 1 1 185.267 1.580 40 0 ADABMO Cc1[nH+]cn(C)c1C 15120003 343041407 /nfs/dbraw/zinc/04/14/07/343041407.db2.gz RDTIFYBSPQERAS-UHFFFAOYSA-N 1 1 110.160 1.037 40 0 ADABMO CC(C)c1[nH+]ccn1C[C@@H]1CO1 20030433 343066234 /nfs/dbraw/zinc/06/62/34/343066234.db2.gz GZLSMPSKTAUDFV-MRVPVSSYSA-N 1 1 166.224 1.405 40 0 ADABMO 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1.650 40 0 ADABMO C1CC1c1[nH]nc2c1[C@@H]1CC[C@H](C2)[NH2+]1 96510287 166085480 /nfs/dbraw/zinc/08/54/80/166085480.db2.gz ORIFOVWOBHWNCQ-SFYZADRCSA-N 1 1 189.262 1.636 40 0 ADABMO C1CC1c1[nH]nc2c1[C@H]1CC[C@@H](C2)[NH2+]1 96510288 166085856 /nfs/dbraw/zinc/08/58/56/166085856.db2.gz ORIFOVWOBHWNCQ-JGVFFNPUSA-N 1 1 189.262 1.636 40 0 ADABMO C1CCC(CN2CC[C@H]3C[NH2+]C[C@H]32)C1 96054120 166086938 /nfs/dbraw/zinc/08/69/38/166086938.db2.gz LIHBBLKYWQHWFG-NWDGAFQWSA-N 1 1 194.322 1.470 40 0 ADABMO C1CCC(N[C@@H]2CC[NH2+]C2)CC1 86724247 166087205 /nfs/dbraw/zinc/08/72/05/166087205.db2.gz QUULEWXLKXSVBI-SNVBAGLBSA-N 1 1 168.284 1.271 40 0 ADABMO C1CCC(C[N@H+]2CCCNCC2)C1 42010969 166087586 /nfs/dbraw/zinc/08/75/86/166087586.db2.gz XQWDREJXNXESDO-UHFFFAOYSA-N 1 1 182.311 1.472 40 0 ADABMO C1CCC(CN2CCC[NH2+]CC2)C1 42010969 166087589 /nfs/dbraw/zinc/08/75/89/166087589.db2.gz XQWDREJXNXESDO-UHFFFAOYSA-N 1 1 182.311 1.472 40 0 ADABMO C1CCC(NC2=[NH+]CCO2)CC1 1614776 166087653 /nfs/dbraw/zinc/08/76/53/166087653.db2.gz XTZPBUFHOVLKQR-UHFFFAOYSA-N 1 1 168.240 1.295 40 0 ADABMO C1CCC([N@H+]2CCN[C@@H]3CCC[C@H]32)C1 218851489 166088113 /nfs/dbraw/zinc/08/81/13/166088113.db2.gz OQGDOGFEPRZHIG-VXGBXAGGSA-N 1 1 194.322 1.755 40 0 ADABMO C1CCC(CC[NH+]2CCNCC2)C1 37741414 166088279 /nfs/dbraw/zinc/08/82/79/166088279.db2.gz XJXXCICWDXUQFY-UHFFFAOYSA-N 1 1 182.311 1.472 40 0 ADABMO C1CCC(N[C@H]2CC[NH2+]C2)CC1 86724249 166088332 /nfs/dbraw/zinc/08/83/32/166088332.db2.gz QUULEWXLKXSVBI-JTQLQIEISA-N 1 1 168.284 1.271 40 0 ADABMO C1CCC([N@H+]2CCN[C@H]3CCC[C@H]32)C1 218851571 166088557 /nfs/dbraw/zinc/08/85/57/166088557.db2.gz OQGDOGFEPRZHIG-NWDGAFQWSA-N 1 1 194.322 1.755 40 0 ADABMO C1CCC(n2nnc3c2CC[NH2+]C3)C1 85004583 166089149 /nfs/dbraw/zinc/08/91/49/166089149.db2.gz CKQJTBUFYWZFHQ-UHFFFAOYSA-N 1 1 192.266 1.039 40 0 ADABMO C1CCCC(NC2=[NH+]CCO2)CC1 1623683 166089311 /nfs/dbraw/zinc/08/93/11/166089311.db2.gz DAIRUBYTBODIKT-UHFFFAOYSA-N 1 1 182.267 1.685 40 0 ADABMO C1CCCC2(CC1)C[NH2+]CCN2 73633246 166090339 /nfs/dbraw/zinc/09/03/39/166090339.db2.gz WFIUFYFTVOIKCD-UHFFFAOYSA-N 1 1 168.284 1.272 40 0 ADABMO C1CCN2C[C@@H]3C[NH2+]C[C@@H](C3)[C@H]2C1 8764780 166090928 /nfs/dbraw/zinc/09/09/28/166090928.db2.gz XJIDULRGKIKAHC-HBNTYKKESA-N 1 1 180.295 1.080 40 0 biogenic ADABMO C1CC[NH2+][C@@]2(CC1)CCCCNC2 96028479 166091030 /nfs/dbraw/zinc/09/10/30/166091030.db2.gz VLUGSELMQOSXKU-NSHDSACASA-N 1 1 182.311 1.662 40 0 ADABMO C1CC[NH2+][C@]2(CC1)CCCCNC2 96028480 166092028 /nfs/dbraw/zinc/09/20/28/166092028.db2.gz VLUGSELMQOSXKU-LLVKDONJSA-N 1 1 182.311 1.662 40 0 ADABMO C1CC[C@H]2N[C@@H]3CCCC[C@H]3[NH2+][C@H]2C1 32119679 166093483 /nfs/dbraw/zinc/09/34/83/166093483.db2.gz JPOVEXSHVNWPRM-KKOKHZNYSA-N 1 1 194.322 1.802 40 0 ADABMO C1CC[C@@H]2[C@H](C1)NCC[N@H+]2C1CC1 218835095 166093537 /nfs/dbraw/zinc/09/35/37/166093537.db2.gz WEUHBHIWPWCIRX-WDEREUQCSA-N 1 1 180.295 1.365 40 0 ADABMO C1CC[C@@H]2[C@H](C1)NCC[N@@H+]2C1CC1 218835095 166093539 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180.295 1.224 40 0 ADABMO C=COCCNC1=CC(=[NH2+])OC1(C)C 5414824 166212061 /nfs/dbraw/zinc/21/20/61/166212061.db2.gz RSHYNQXPBNZDIY-UHFFFAOYSA-N 1 1 196.250 1.406 40 0 ADABMO C=Cc1ccc(N)[nH+]c1C 72224134 166222629 /nfs/dbraw/zinc/22/26/29/166222629.db2.gz OHTIEQASTDALCY-UHFFFAOYSA-N 1 1 134.182 1.615 40 0 ADABMO C=Cc1c[nH+]c(N)cc1C 72223091 166223879 /nfs/dbraw/zinc/22/38/79/166223879.db2.gz HFPXPALXRFJFAO-UHFFFAOYSA-N 1 1 134.182 1.615 40 0 ADABMO C=Cc1c[nH+]c(N)c(C)c1 72222052 166224718 /nfs/dbraw/zinc/22/47/18/166224718.db2.gz DHDZLJQULXWTQN-UHFFFAOYSA-N 1 1 134.182 1.615 40 0 ADABMO CC(=O)O[C@@H]1CC[C@H]2CC[C@@H]1[N@H+]2C 5496348 166290018 /nfs/dbraw/zinc/29/00/18/166290018.db2.gz FSODQZLOSLZWMP-KXUCPTDWSA-N 1 1 183.251 1.175 40 0 ADABMO CC(=O)O[C@H]1CC[C@H]2CC[C@@H]1[N@H+]2C 5858070 166292287 /nfs/dbraw/zinc/29/22/87/166292287.db2.gz FSODQZLOSLZWMP-UTLUCORTSA-N 1 1 183.251 1.175 40 0 ADABMO CC(=O)S[C@H]1CCC[N@H+](C)C1 72206811 166295268 /nfs/dbraw/zinc/29/52/68/166295268.db2.gz 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166352269 /nfs/dbraw/zinc/35/22/69/166352269.db2.gz KRWNKXUAQYYQPS-VIFPVBQESA-N 1 1 171.284 1.489 40 0 ADABMO CC(C)(C)[N@H+]1COCO[C@@H]2CCC[C@@H]21 17140739 166359690 /nfs/dbraw/zinc/35/96/90/166359690.db2.gz HVPFQFXOQLBESC-VHSXEESVSA-N 1 1 199.294 1.970 40 0 ADABMO CC(C)(C)[N@H+]1COCO[C@H]2CCC[C@@H]21 31771850 166359918 /nfs/dbraw/zinc/35/99/18/166359918.db2.gz HVPFQFXOQLBESC-UWVGGRQHSA-N 1 1 199.294 1.970 40 0 ADABMO CC(C)(C)[N@H+]1C[C@@H]2CCC[C@H](C1)C2O 32629164 166360083 /nfs/dbraw/zinc/36/00/83/166360083.db2.gz COOVPSNCROLCRH-ZACCUICWSA-N 1 1 197.322 1.878 40 0 ADABMO CC(C)(C)[N@H+]1C[C@@H]2C[C@H](C1)C2=O 47845171 166361062 /nfs/dbraw/zinc/36/10/62/166361062.db2.gz NFEBNYHBATVLQS-OCAPTIKFSA-N 1 1 167.252 1.306 40 0 ADABMO CC(C)(C)Nc1ccc(CCO)c[nH+]1 72225844 166364738 /nfs/dbraw/zinc/36/47/38/166364738.db2.gz GPMVYVDDVGLRQL-UHFFFAOYSA-N 1 1 194.278 1.827 40 0 ADABMO CC(C)(C)c1cc(CC[NH3+])n[nH]1 72226126 166383557 /nfs/dbraw/zinc/38/35/57/166383557.db2.gz OCRNWQMJLRRCLI-UHFFFAOYSA-N 1 1 167.256 1.208 40 0 ADABMO CC(C)(C)c1cc[nH+]c(N)c1 8764121 166387341 /nfs/dbraw/zinc/38/73/41/166387341.db2.gz LLQPELYFCPYKRR-UHFFFAOYSA-N 1 1 150.225 1.961 40 0 ADABMO CC(C)C[N@H+]1CCN[C@@H]2CCCC[C@H]21 218827213 166464657 /nfs/dbraw/zinc/46/46/57/166464657.db2.gz NDCZKITURDMACT-VXGBXAGGSA-N 1 1 196.338 1.859 40 0 ADABMO CC(C)c1[nH+]ccn1C[C@H]1CO1 20030437 166646525 /nfs/dbraw/zinc/64/65/25/166646525.db2.gz GZLSMPSKTAUDFV-QMMMGPOBSA-N 1 1 166.224 1.405 40 0 ADABMO CCC(CC)[N@H+]1CCNC[C@H]1C 71978831 166796363 /nfs/dbraw/zinc/79/63/63/166796363.db2.gz HJJOGQPBUGFMDC-SECBINFHSA-N 1 1 170.300 1.469 40 0 ADABMO CCCCC[N@H+]1CCNC[C@H]1C 39113770 166861715 /nfs/dbraw/zinc/86/17/15/166861715.db2.gz DIDIZEYCFFEWMB-SNVBAGLBSA-N 1 1 170.300 1.470 40 0 ADABMO CCCCCN1CC[NH2+]C[C@H]1C 39113770 166861717 /nfs/dbraw/zinc/86/17/17/166861717.db2.gz DIDIZEYCFFEWMB-SNVBAGLBSA-N 1 1 170.300 1.470 40 0 ADABMO CCCC[N@H+]1C[C@H](O)C[C@@H]1C 217871502 166893440 /nfs/dbraw/zinc/89/34/40/166893440.db2.gz RDDYZKAETUJUDT-DTWKUNHWSA-N 1 1 157.257 1.242 40 0 ADABMO CCCCOC(=O)[C@@H]1C=C([NH3+])CCC1 4994849 166904322 /nfs/dbraw/zinc/90/43/22/166904322.db2.gz NOWGIERONLXCJC-VIFPVBQESA-N 1 1 197.278 1.972 40 0 ADABMO CCCC[C@H]([NH3+])C(=O)OCC 13999114 166925577 /nfs/dbraw/zinc/92/55/77/166925577.db2.gz NOLURLQNLRYBJS-ZETCQYMHSA-N 1 1 159.229 1.067 40 0 ADABMO CCC[N@H+]1CCCC[C@@H]1CCO 50104924 166963119 /nfs/dbraw/zinc/96/31/19/166963119.db2.gz VYTXWGYJPWQBAR-SNVBAGLBSA-N 1 1 171.284 1.633 40 0 ADABMO CCC[N@H+]1CCc2[nH]c(=O)ccc2C1 96510613 166970734 /nfs/dbraw/zinc/97/07/34/166970734.db2.gz AQKDACQYUNFSHU-UHFFFAOYSA-N 1 1 192.262 1.143 40 0 ADABMO CCC[NH2+][C@H]1CCCC[C@@H]1N 166782695 167002268 /nfs/dbraw/zinc/00/22/68/167002268.db2.gz POGIGDVCSATMBA-IUCAKERBSA-N 1 1 156.273 1.256 40 0 ADABMO CCC[NH2+][C@H]1CCCC[C@H]1N 166782931 167004241 /nfs/dbraw/zinc/00/42/41/167004241.db2.gz POGIGDVCSATMBA-BDAKNGLRSA-N 1 1 156.273 1.256 40 0 ADABMO CCCNc1cc(C)c(CO)c[nH+]1 72223200 167005182 /nfs/dbraw/zinc/00/51/82/167005182.db2.gz QEYDUUYFLXRWEW-UHFFFAOYSA-N 1 1 180.251 1.704 40 0 ADABMO CCCNc1ccc(CCO)c[nH+]1 72225231 167005699 /nfs/dbraw/zinc/00/56/99/167005699.db2.gz JCEARWMOMRYQGV-UHFFFAOYSA-N 1 1 180.251 1.438 40 0 ADABMO CCCNc1ccc(CO)c(C)[nH+]1 72224243 167006119 /nfs/dbraw/zinc/00/61/19/167006119.db2.gz CASMTRJTBJRNJI-UHFFFAOYSA-N 1 1 180.251 1.704 40 0 ADABMO CCCNc1[nH+]cc(CCO)cc1C 72222186 167008366 /nfs/dbraw/zinc/00/83/66/167008366.db2.gz MSGHONXLOMSRDG-UHFFFAOYSA-N 1 1 194.278 1.747 40 0 ADABMO CCCNc1ccc[nH+]c1N 95097714 167008555 /nfs/dbraw/zinc/00/85/55/167008555.db2.gz QEYITPUDXPORPC-UHFFFAOYSA-N 1 1 151.213 1.486 40 0 ADABMO CCC[C@@H](C)[N@H+]1CCNC[C@H]1C 231427290 167031223 /nfs/dbraw/zinc/03/12/23/167031223.db2.gz LDDRBKBVYWEETK-NXEZZACHSA-N 1 1 170.300 1.469 40 0 ADABMO CCC[C@@H](C)N1CC[NH2+]C[C@H]1C 231427290 167031225 /nfs/dbraw/zinc/03/12/25/167031225.db2.gz LDDRBKBVYWEETK-NXEZZACHSA-N 1 1 170.300 1.469 40 0 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/nfs/dbraw/zinc/34/85/10/167348510.db2.gz VEQMQWAIJIYCFK-QMMMGPOBSA-N 1 1 187.283 1.703 40 0 in-vitro ADABMO CCOC(=O)[C@@H]([NH3+])CCC(F)(F)F 70913644 167348750 /nfs/dbraw/zinc/34/87/50/167348750.db2.gz MZXWLIZWWJYYOP-YFKPBYRVSA-N 1 1 199.172 1.219 40 0 ADABMO CCOC(=O)[C@@H]1CCC[N@@H+](C)[C@H]1C 242687460 167352279 /nfs/dbraw/zinc/35/22/79/167352279.db2.gz UGUPQQZGDKKUFB-DTWKUNHWSA-N 1 1 185.267 1.280 40 0 ADABMO CCOC(=O)[C@@H]1CC[N@@H+]1C(C)(C)C 32194319 167353841 /nfs/dbraw/zinc/35/38/41/167353841.db2.gz RGNNKFWREVVTKS-QMMMGPOBSA-N 1 1 185.267 1.422 40 0 ADABMO CCOC(=O)[C@@H]1CC[N@H+]1C(C)(C)C 32194319 167353849 /nfs/dbraw/zinc/35/38/49/167353849.db2.gz RGNNKFWREVVTKS-QMMMGPOBSA-N 1 1 185.267 1.422 40 0 ADABMO CCOC(=O)[C@H]([NH3+])C[C@@H](C)CC 44339652 167358144 /nfs/dbraw/zinc/35/81/44/167358144.db2.gz ZDMCCLGPULNTFI-JGVFFNPUSA-N 1 1 173.256 1.313 40 0 ADABMO CCOC(=O)[C@H]([NH3+])CCC(F)(F)F 70913642 167358374 /nfs/dbraw/zinc/35/83/74/167358374.db2.gz MZXWLIZWWJYYOP-RXMQYKEDSA-N 1 1 199.172 1.219 40 0 ADABMO CCOC(=O)[C@H]([NH3+])C[C@H](C)CC 44339648 167359410 /nfs/dbraw/zinc/35/94/10/167359410.db2.gz ZDMCCLGPULNTFI-HTQZYQBOSA-N 1 1 173.256 1.313 40 0 ADABMO CCOC(=O)[C@H]([NH3+])CCC(C)(C)C 44356408 167359750 /nfs/dbraw/zinc/35/97/50/167359750.db2.gz VEQMQWAIJIYCFK-MRVPVSSYSA-N 1 1 187.283 1.703 40 0 in-vitro ADABMO CCOC(=O)[C@H]1CC[N@@H+]1C(C)(C)C 32194321 167360787 /nfs/dbraw/zinc/36/07/87/167360787.db2.gz RGNNKFWREVVTKS-MRVPVSSYSA-N 1 1 185.267 1.422 40 0 ADABMO CCOC(=O)[C@H]1CC[N@H+]1C(C)(C)C 32194321 167360791 /nfs/dbraw/zinc/36/07/91/167360791.db2.gz RGNNKFWREVVTKS-MRVPVSSYSA-N 1 1 185.267 1.422 40 0 ADABMO CCOC(=O)[C@H]1CCC[N@@H+](C)[C@H]1C 242687461 167361461 /nfs/dbraw/zinc/36/14/61/167361461.db2.gz UGUPQQZGDKKUFB-IUCAKERBSA-N 1 1 185.267 1.280 40 0 ADABMO CCOCCC(=[NH2+])OCC 16939493 167385311 /nfs/dbraw/zinc/38/53/11/167385311.db2.gz BWVGXEQPVGKMQI-UHFFFAOYSA-N 1 1 145.202 1.427 40 0 ADABMO CCOCCNc1[nH+]cccc1N 36229744 167391017 /nfs/dbraw/zinc/39/10/17/167391017.db2.gz VJBCGTLCXCOLKE-UHFFFAOYSA-N 1 1 181.239 1.112 40 0 ADABMO CC[C@@H](N)C[NH2+][C@H](C)CC 40408078 167524407 /nfs/dbraw/zinc/52/44/07/167524407.db2.gz MWHIZFGTGVPHTN-HTQZYQBOSA-N 1 1 144.262 1.112 40 0 ADABMO CC[C@@H]([NH2+]C1CCCC1)C(=O)OC 37970299 167532675 /nfs/dbraw/zinc/53/26/75/167532675.db2.gz BOTKCVUBIOIUFR-SECBINFHSA-N 1 1 185.267 1.470 40 0 ADABMO CC[C@@H](O)c1c[nH+]c(N(C)C)cc1C 72223107 167541148 /nfs/dbraw/zinc/54/11/48/167541148.db2.gz CYSLAEKZYLOMGP-SNVBAGLBSA-N 1 1 194.278 1.899 40 0 ADABMO CC[C@@H]1C[C@@H](O)C[N@H+]1CC1CC1 217874837 167564900 /nfs/dbraw/zinc/56/49/00/167564900.db2.gz HEVYNIMCLSLPOH-NXEZZACHSA-N 1 1 169.268 1.242 40 0 ADABMO CC[C@@H]1C[C@@H](O)C[N@H+]1C(C)C 217873509 167566534 /nfs/dbraw/zinc/56/65/34/167566534.db2.gz RVMQPWUHHLSLAS-RKDXNWHRSA-N 1 1 157.257 1.240 40 0 ADABMO CC[C@@H]1OCC[N@@H+]1C(C)C 31638398 167574216 /nfs/dbraw/zinc/57/42/16/167574216.db2.gz ZTZCQKQDVOHJEH-QMMMGPOBSA-N 1 1 143.230 1.463 40 0 ADABMO CC[C@@H]1OCC[N@H+]1C(C)C 31638398 167574219 /nfs/dbraw/zinc/57/42/19/167574219.db2.gz ZTZCQKQDVOHJEH-QMMMGPOBSA-N 1 1 143.230 1.463 40 0 ADABMO CC[C@H](C)NCC[NH2+][C@@H](C)CC 39712267 167616305 /nfs/dbraw/zinc/61/63/05/167616305.db2.gz MLUUZUJIIRYWBJ-UWVGGRQHSA-N 1 1 172.316 1.763 40 0 ADABMO C[NH+](C)CC(=O)Nc1ccccc1 16957756 167832617 /nfs/dbraw/zinc/83/26/17/167832617.db2.gz LZDQPXAJNKGROO-UHFFFAOYSA-N 1 1 178.235 1.187 40 0 ADABMO C[NH+](C)[C@H]1[C@H]2CC[C@@](C)([C@H]1N)C2(C)C 245240217 167851915 /nfs/dbraw/zinc/85/19/15/167851915.db2.gz OUZQMGJXQSDLJO-WDCWCFNPSA-N 1 1 196.338 1.700 40 0 ADABMO C[NH+](C)[C@H](CN)Cc1ccccc1 19803026 167852569 /nfs/dbraw/zinc/85/25/69/167852569.db2.gz UNKNAPRNXOMOJQ-NSHDSACASA-N 1 1 178.279 1.118 40 0 in-vitro ADABMO C[NH+]1CCC(C(=O)C(F)(F)F)CC1 82717260 167900449 /nfs/dbraw/zinc/90/04/49/167900449.db2.gz BEZIGJBIZRSSCG-UHFFFAOYSA-N 1 1 195.184 1.460 40 0 ADABMO C[N@H+]1CCC(=O)CC12CCC2 83268449 167901247 /nfs/dbraw/zinc/90/12/47/167901247.db2.gz QPZLIUFAQUHVCR-UHFFFAOYSA-N 1 1 153.225 1.204 40 0 ADABMO CN1CCC[N@@H+](CC2CC2)CC1 96298948 167904252 /nfs/dbraw/zinc/90/42/52/167904252.db2.gz MPBRLPWMEMAWAQ-UHFFFAOYSA-N 1 1 168.284 1.034 40 0 ADABMO C[NH2+]CCCNCc1cccs1 8377284 167993887 /nfs/dbraw/zinc/99/38/87/167993887.db2.gz AKWYSLOMELVPOX-UHFFFAOYSA-N 1 1 184.308 1.447 40 0 ADABMO C[NH2+]C[C@@H]1CCCN1C(C)C 22029283 168006427 /nfs/dbraw/zinc/00/64/27/168006427.db2.gz WVHPHXPWMKBLQA-VIFPVBQESA-N 1 1 156.273 1.079 40 0 ADABMO C[NH2+]C[C@H]1CCCN1C(C)C 22073394 168012889 /nfs/dbraw/zinc/01/28/89/168012889.db2.gz WVHPHXPWMKBLQA-SECBINFHSA-N 1 1 156.273 1.079 40 0 ADABMO C[NH2+]Cc1n[nH]c2ccccc12 51666658 168023123 /nfs/dbraw/zinc/02/31/23/168023123.db2.gz KYAJOMMSWZGJJE-UHFFFAOYSA-N 1 1 161.208 1.282 40 0 ADABMO C[NH2+][C@@H](C(=O)OC(C)(C)C)C(C)C 1562231 168030355 /nfs/dbraw/zinc/03/03/55/168030355.db2.gz GQQBJNNCJGGHJG-MRVPVSSYSA-N 1 1 187.283 1.572 40 0 ADABMO C[NH2+][C@@H](CN)c1cccc(F)c1 50269800 168036186 /nfs/dbraw/zinc/03/61/86/168036186.db2.gz VOOAEMBLRKTARJ-VIFPVBQESA-N 1 1 168.215 1.045 40 0 ADABMO CN[C@@H](C[NH3+])c1cccc(C)c1 50269783 168036241 /nfs/dbraw/zinc/03/62/41/168036241.db2.gz LRDMTXOBQXSQOH-JTQLQIEISA-N 1 1 164.252 1.214 40 0 ADABMO C[NH2+][C@@H](CN)c1ccc(Cl)cc1 34120420 168036857 /nfs/dbraw/zinc/03/68/57/168036857.db2.gz KPQZISSEMVVSBK-VIFPVBQESA-N 1 1 184.670 1.559 40 0 ADABMO CN[C@@H](C[NH3+])c1ccc(C)cc1 50269781 168037076 /nfs/dbraw/zinc/03/70/76/168037076.db2.gz SZGJSNBRNKEPLO-JTQLQIEISA-N 1 1 164.252 1.214 40 0 ADABMO C[NH2+][C@@H](CN)c1cccc(Cl)c1 50269794 168037259 /nfs/dbraw/zinc/03/72/59/168037259.db2.gz CLPUFFJFFCYZOG-VIFPVBQESA-N 1 1 184.670 1.559 40 0 ADABMO C[NH2+][C@H](C(=O)OC(C)(C)C)C(C)C 5963148 168046925 /nfs/dbraw/zinc/04/69/25/168046925.db2.gz GQQBJNNCJGGHJG-QMMMGPOBSA-N 1 1 187.283 1.572 40 0 ADABMO CN[C@H](C[NH3+])c1cccc(C)c1 50269782 168053908 /nfs/dbraw/zinc/05/39/08/168053908.db2.gz LRDMTXOBQXSQOH-SNVBAGLBSA-N 1 1 164.252 1.214 40 0 ADABMO C[NH2+][C@H](CN)c1cccc(Cl)c1 50269795 168054115 /nfs/dbraw/zinc/05/41/15/168054115.db2.gz CLPUFFJFFCYZOG-SECBINFHSA-N 1 1 184.670 1.559 40 0 ADABMO CN[C@H](C[NH3+])c1ccc(C)cc1 50269780 168054180 /nfs/dbraw/zinc/05/41/80/168054180.db2.gz SZGJSNBRNKEPLO-SNVBAGLBSA-N 1 1 164.252 1.214 40 0 ADABMO C[NH2+][C@H](CN)c1ccc(Cl)cc1 34120421 168054576 /nfs/dbraw/zinc/05/45/76/168054576.db2.gz KPQZISSEMVVSBK-SECBINFHSA-N 1 1 184.670 1.559 40 0 ADABMO C[NH2+][C@H](CN)c1cccc(F)c1 50269801 168054728 /nfs/dbraw/zinc/05/47/28/168054728.db2.gz VOOAEMBLRKTARJ-SECBINFHSA-N 1 1 168.215 1.045 40 0 ADABMO CNc1cc(C)c([C@@H](C)O)c[nH+]1 72223056 168063277 /nfs/dbraw/zinc/06/32/77/168063277.db2.gz CZPNRGXUPVCVMJ-SSDOTTSWSA-N 1 1 166.224 1.485 40 0 ADABMO CNc1cc(C)c([C@H](C)O)c[nH+]1 72223057 168063673 /nfs/dbraw/zinc/06/36/73/168063673.db2.gz CZPNRGXUPVCVMJ-ZETCQYMHSA-N 1 1 166.224 1.485 40 0 ADABMO CNc1ccc([C@@H](C)O)c(C)[nH+]1 72224098 168067108 /nfs/dbraw/zinc/06/71/08/168067108.db2.gz UHLPUQQQMQIKTC-SSDOTTSWSA-N 1 1 166.224 1.485 40 0 ADABMO CNc1ccc([C@H](C)O)c(C)[nH+]1 72224099 168067405 /nfs/dbraw/zinc/06/74/05/168067405.db2.gz UHLPUQQQMQIKTC-ZETCQYMHSA-N 1 1 166.224 1.485 40 0 ADABMO CNc1ccc([C@@H]2CCC[N@H+]2C)cn1 72212461 168067437 /nfs/dbraw/zinc/06/74/37/168067437.db2.gz NASUCXYCYPUPNH-JTQLQIEISA-N 1 1 191.278 1.890 40 0 ADABMO CNc1ccc([C@H]2CCC[N@H+]2C)cn1 72212462 168067565 /nfs/dbraw/zinc/06/75/65/168067565.db2.gz NASUCXYCYPUPNH-SNVBAGLBSA-N 1 1 191.278 1.890 40 0 ADABMO CNc1[nH+]c(C)cc(C)c1C=O 242495968 168070072 /nfs/dbraw/zinc/07/00/72/168070072.db2.gz GVWKPRMXPGPENS-UHFFFAOYSA-N 1 1 164.208 1.553 40 0 ADABMO CNc1ncccc1[C@H]1CCC[N@H+]1C 72212522 168071406 /nfs/dbraw/zinc/07/14/06/168071406.db2.gz PDEGTELWSREIME-SNVBAGLBSA-N 1 1 191.278 1.890 40 0 ADABMO CNc1ncccc1[C@@H]1CCC[N@H+]1C 72212521 168071805 /nfs/dbraw/zinc/07/18/05/168071805.db2.gz PDEGTELWSREIME-JTQLQIEISA-N 1 1 191.278 1.890 40 0 ADABMO CNc1[nH+]c2ccccc2n1CCO 2476238 168072565 /nfs/dbraw/zinc/07/25/65/168072565.db2.gz HCSYTJCJTMZDOD-UHFFFAOYSA-N 1 1 191.234 1.070 40 0 ADABMO COC(=[NH2+])c1ccccc1C 38000596 168077581 /nfs/dbraw/zinc/07/75/81/168077581.db2.gz UNXPFYOTJFBEDF-UHFFFAOYSA-N 1 1 149.193 1.967 40 0 ADABMO COC(=O)C(C)(C)[N@H+]1CCC[C@@H](C)C1 22123072 168079527 /nfs/dbraw/zinc/07/95/27/168079527.db2.gz MPRJYVLTEAPONN-SECBINFHSA-N 1 1 199.294 1.670 40 0 ADABMO COC(=O)C(C)(C)[N@H+]1CCCC[C@H]1C 22123068 168080017 /nfs/dbraw/zinc/08/00/17/168080017.db2.gz VWQRHCLTHPDUKC-SECBINFHSA-N 1 1 199.294 1.812 40 0 ADABMO COC(=O)C(C)(C)[N@H+]1CCC[C@H](C)C1 22123076 168080721 /nfs/dbraw/zinc/08/07/21/168080721.db2.gz MPRJYVLTEAPONN-VIFPVBQESA-N 1 1 199.294 1.670 40 0 ADABMO COC(=O)C(C)(C)[N@H+]1CCCC[C@@H]1C 22123064 168080934 /nfs/dbraw/zinc/08/09/34/168080934.db2.gz VWQRHCLTHPDUKC-VIFPVBQESA-N 1 1 199.294 1.812 40 0 ADABMO COC(=O)CCC[N@H+]1CCC[C@H](C)C1 22538769 168084764 /nfs/dbraw/zinc/08/47/64/168084764.db2.gz YSAROJNNSVRUHC-JTQLQIEISA-N 1 1 199.294 1.672 40 0 ADABMO COC(=O)CCC[N@H+]1CCCC[C@H]1C 2000437 168085190 /nfs/dbraw/zinc/08/51/90/168085190.db2.gz ZMIJRZZXFKLROL-SNVBAGLBSA-N 1 1 199.294 1.814 40 0 ADABMO COC(=O)CCC[N@H+]1CCC[C@@H](C)C1 22538765 168085750 /nfs/dbraw/zinc/08/57/50/168085750.db2.gz YSAROJNNSVRUHC-SNVBAGLBSA-N 1 1 199.294 1.672 40 0 ADABMO COC(=O)CCC[N@H+]1CCCC[C@@H]1C 2000436 168086080 /nfs/dbraw/zinc/08/60/80/168086080.db2.gz ZMIJRZZXFKLROL-JTQLQIEISA-N 1 1 199.294 1.814 40 0 ADABMO COC(=O)CC[N@@H+](C)CC(C)(C)C 45074573 168088302 /nfs/dbraw/zinc/08/83/02/168088302.db2.gz WJDHPYCCXLDPGM-UHFFFAOYSA-N 1 1 187.283 1.527 40 0 ADABMO COC(=O)C[N@H+]1CCCC[C@H]1C 14193883 168091065 /nfs/dbraw/zinc/09/10/65/168091065.db2.gz HUUDIORSLWEEBH-MRVPVSSYSA-N 1 1 171.240 1.034 40 0 ADABMO COC(=O)C[N@H+]1C[C@@H](C)C[C@@H](C)C1 14194610 168091683 /nfs/dbraw/zinc/09/16/83/168091683.db2.gz AYKLYBCUWFYEEU-DTORHVGOSA-N 1 1 185.267 1.137 40 0 ADABMO COC(=O)C[N@H+]1CCCC[C@@H]1C 14193882 168092039 /nfs/dbraw/zinc/09/20/39/168092039.db2.gz HUUDIORSLWEEBH-QMMMGPOBSA-N 1 1 171.240 1.034 40 0 ADABMO COC(=O)[C@@H](C)[N@H+]1CCCC[C@H]1C 248130725 168104932 /nfs/dbraw/zinc/10/49/32/168104932.db2.gz YLOYTNANHIYSDX-RKDXNWHRSA-N 1 1 185.267 1.422 40 0 ADABMO COC(=O)[C@@H](C)[N@H+]1CCC[C@@H](C)C1 22122947 168105104 /nfs/dbraw/zinc/10/51/04/168105104.db2.gz QRGXMBKZGAYONA-RKDXNWHRSA-N 1 1 185.267 1.280 40 0 ADABMO COC(=O)[C@@H](C)[N@H+]1C[C@@H](C)C[C@@H](C)C1 22122955 168105631 /nfs/dbraw/zinc/10/56/31/168105631.db2.gz WOCGGGDBPNFWQA-KXUCPTDWSA-N 1 1 199.294 1.526 40 0 ADABMO COC(=O)[C@@H](C)[NH2+]C1CCCCC1 42304172 168105846 /nfs/dbraw/zinc/10/58/46/168105846.db2.gz CYYHAJIYMLADAX-MRVPVSSYSA-N 1 1 185.267 1.470 40 0 ADABMO COC(=O)[C@@H](C)[N@H+]1CCCC[C@@H]1C 22122940 168106450 /nfs/dbraw/zinc/10/64/50/168106450.db2.gz YLOYTNANHIYSDX-DTWKUNHWSA-N 1 1 185.267 1.422 40 0 ADABMO COC(=O)[C@@H]([NH3+])Cc1sccc1C 44326915 168107510 /nfs/dbraw/zinc/10/75/10/168107510.db2.gz PHRQSUQXTORKLE-ZETCQYMHSA-N 1 1 199.275 1.099 40 0 ADABMO COC(=O)[C@@H]1C[C@@H](C)[N@@H+]1C(C)C 5464831 168111267 /nfs/dbraw/zinc/11/12/67/168111267.db2.gz VANHATFFQQTPMM-SFYZADRCSA-N 1 1 171.240 1.031 40 0 ADABMO COC(=O)[C@@H]1C[C@@H](C)[N@H+]1C(C)C 5464831 168111268 /nfs/dbraw/zinc/11/12/68/168111268.db2.gz VANHATFFQQTPMM-SFYZADRCSA-N 1 1 171.240 1.031 40 0 ADABMO COC(=O)[C@@H]1C[C@H](C)[N@@H+]1C(C)C 5464836 168112262 /nfs/dbraw/zinc/11/22/62/168112262.db2.gz VANHATFFQQTPMM-YUMQZZPRSA-N 1 1 171.240 1.031 40 0 ADABMO COC(=O)[C@@H]1C[C@H](C)[N@H+]1C(C)C 5464836 168112263 /nfs/dbraw/zinc/11/22/63/168112263.db2.gz VANHATFFQQTPMM-YUMQZZPRSA-N 1 1 171.240 1.031 40 0 ADABMO COC(=O)[C@@]1([NH3+])C[C@@H]1c1ccccc1 39083713 168116186 /nfs/dbraw/zinc/11/61/86/168116186.db2.gz SSNHIYGBNLNDBQ-MWLCHTKSSA-N 1 1 191.230 1.044 40 0 ADABMO COC(=O)[C@H](C)[N@H+]1CCCC[C@H]1C 35655750 168116910 /nfs/dbraw/zinc/11/69/10/168116910.db2.gz YLOYTNANHIYSDX-BDAKNGLRSA-N 1 1 185.267 1.422 40 0 ADABMO COC(=O)[C@H](C)[N@H+]1C[C@@H](C)C[C@@H](C)C1 22122959 168117340 /nfs/dbraw/zinc/11/73/40/168117340.db2.gz WOCGGGDBPNFWQA-AEJSXWLSSA-N 1 1 199.294 1.526 40 0 ADABMO COC(=O)[C@H](C)[N@H+]1CCC[C@@H](C)C1 22122951 168117646 /nfs/dbraw/zinc/11/76/46/168117646.db2.gz QRGXMBKZGAYONA-BDAKNGLRSA-N 1 1 185.267 1.280 40 0 ADABMO COC(=O)[C@H](C)[N@H+]1CCC[C@H](C)C1 35655751 168117679 /nfs/dbraw/zinc/11/76/79/168117679.db2.gz QRGXMBKZGAYONA-IUCAKERBSA-N 1 1 185.267 1.280 40 0 ADABMO COC(=O)[C@H](C)[N@H+]1CCCC[C@@H]1C 22122943 168117692 /nfs/dbraw/zinc/11/76/92/168117692.db2.gz YLOYTNANHIYSDX-IUCAKERBSA-N 1 1 185.267 1.422 40 0 ADABMO COC(=O)[C@H]([NH3+])Cc1sccc1C 44326918 168118664 /nfs/dbraw/zinc/11/86/64/168118664.db2.gz PHRQSUQXTORKLE-SSDOTTSWSA-N 1 1 199.275 1.099 40 0 ADABMO COC(=O)[C@H]([NH3+])CC1CCCC1 66055340 168119741 /nfs/dbraw/zinc/11/97/41/168119741.db2.gz RZAFJDYKEFALQU-MRVPVSSYSA-N 1 1 171.240 1.067 40 0 in-vitro ADABMO COC(=O)[C@H]1C[C@@H](C)[N@@H+]1C(C)C 5464829 168122587 /nfs/dbraw/zinc/12/25/87/168122587.db2.gz VANHATFFQQTPMM-HTQZYQBOSA-N 1 1 171.240 1.031 40 0 ADABMO COC(=O)[C@H]1C[C@@H](C)[N@H+]1C(C)C 5464829 168122589 /nfs/dbraw/zinc/12/25/89/168122589.db2.gz VANHATFFQQTPMM-HTQZYQBOSA-N 1 1 171.240 1.031 40 0 ADABMO COC(=O)[C@H]1C[C@H](C)[N@@H+]1C(C)C 1580705 168123317 /nfs/dbraw/zinc/12/33/17/168123317.db2.gz VANHATFFQQTPMM-JGVFFNPUSA-N 1 1 171.240 1.031 40 0 ADABMO COC(=O)[C@H]1C[C@H](C)[N@H+]1C(C)C 1580705 168123318 /nfs/dbraw/zinc/12/33/18/168123318.db2.gz VANHATFFQQTPMM-JGVFFNPUSA-N 1 1 171.240 1.031 40 0 ADABMO COC(=O)[C@]1([NH3+])C[C@@H]1c1ccccc1 34268090 168125725 /nfs/dbraw/zinc/12/57/25/168125725.db2.gz SSNHIYGBNLNDBQ-KOLCDFICSA-N 1 1 191.230 1.044 40 0 ADABMO COCCCC[NH2+]Cc1cn[nH]c1C 44353123 168151849 /nfs/dbraw/zinc/15/18/49/168151849.db2.gz WTJGSMDDXLDKAQ-UHFFFAOYSA-N 1 1 197.282 1.234 40 0 ADABMO COCCC/C=C\[NH+]1CCOCC1 104206386 168152767 /nfs/dbraw/zinc/15/27/67/168152767.db2.gz LVKBDFKFJBWERV-HYXAFXHYSA-N 1 1 185.267 1.259 40 0 ADABMO COCCC[N@@H+]1C[C@H]2CCC[C@@H]1O2 90556110 168154936 /nfs/dbraw/zinc/15/49/36/168154936.db2.gz COAHPTZTTPSBPB-ZJUUUORDSA-N 1 1 185.267 1.234 40 0 ADABMO COCCC[N@H+]1C[C@H]2CCC[C@@H]1O2 90556110 168154939 /nfs/dbraw/zinc/15/49/39/168154939.db2.gz COAHPTZTTPSBPB-ZJUUUORDSA-N 1 1 185.267 1.234 40 0 ADABMO COCCc1ccc(C(=O)C[NH3+])cc1 72219825 168174226 /nfs/dbraw/zinc/17/42/26/168174226.db2.gz OVKUBFUJRDHISP-UHFFFAOYSA-N 1 1 193.246 1.017 40 0 ADABMO COCCn1c[nH+]c2cc(N)ccc21 9280463 168176917 /nfs/dbraw/zinc/17/69/17/168176917.db2.gz LLWPYJRRIQMGND-UHFFFAOYSA-N 1 1 191.234 1.265 40 0 ADABMO COC[C@@H](C)Nc1cc(C)cc[nH+]1 43561403 168181591 /nfs/dbraw/zinc/18/15/91/168181591.db2.gz SUTAEOSUMSDJQD-SECBINFHSA-N 1 1 180.251 1.837 40 0 ADABMO COC[C@H](C)Nc1cc(C)cc[nH+]1 43561402 168188980 /nfs/dbraw/zinc/18/89/80/168188980.db2.gz SUTAEOSUMSDJQD-VIFPVBQESA-N 1 1 180.251 1.837 40 0 ADABMO COCc1nnc([C@H]2CCCC[NH2+]2)o1 75087343 168198423 /nfs/dbraw/zinc/19/84/23/168198423.db2.gz ULTSGGIAOVAFFO-SSDOTTSWSA-N 1 1 197.238 1.031 40 0 ADABMO COCc1nnc([C@@H]2CCCC[NH2+]2)o1 75087341 168198475 /nfs/dbraw/zinc/19/84/75/168198475.db2.gz ULTSGGIAOVAFFO-ZETCQYMHSA-N 1 1 197.238 1.031 40 0 ADABMO CO[C@@H](C)c1ccc(C(=O)C[NH3+])cc1 72219859 168203962 /nfs/dbraw/zinc/20/39/62/168203962.db2.gz PFVKWXXJVVSYMK-QMMMGPOBSA-N 1 1 193.246 1.535 40 0 ADABMO CO[C@H](C)C(=[NH2+])SC 96528777 168211619 /nfs/dbraw/zinc/21/16/19/168211619.db2.gz STCCLYQBYXXHAZ-SCSAIBSYSA-N 1 1 133.216 1.362 40 0 ADABMO CO[C@H](C)c1ccc(C(=O)C[NH3+])cc1 72219860 168213369 /nfs/dbraw/zinc/21/33/69/168213369.db2.gz PFVKWXXJVVSYMK-MRVPVSSYSA-N 1 1 193.246 1.535 40 0 ADABMO COc1c(C)cc(C(=O)C[NH3+])cc1C 82388197 168223811 /nfs/dbraw/zinc/22/38/11/168223811.db2.gz GMJAOCGATXVEQT-UHFFFAOYSA-N 1 1 193.246 1.453 40 0 ADABMO COc1cc2c(cc1O)CC[N@@H+](C)C2 3847295 168241065 /nfs/dbraw/zinc/24/10/65/168241065.db2.gz VKAPHOQGGQKBAI-UHFFFAOYSA-N 1 1 193.246 1.389 40 0 ADABMO COc1cc2c(cc1O)C[N@H+](C)CC2 338406 168241166 /nfs/dbraw/zinc/24/11/66/168241166.db2.gz FELOSQQXIHRUSH-UHFFFAOYSA-N 1 1 193.246 1.389 40 0 biogenic,in-vitro ADABMO COc1cc2c(cc1O)C[N@@H+](C)CC2 338406 168241167 /nfs/dbraw/zinc/24/11/67/168241167.db2.gz FELOSQQXIHRUSH-UHFFFAOYSA-N 1 1 193.246 1.389 40 0 biogenic,in-vitro ADABMO COc1cc2c(c[nH+]1)CCN2 39319115 168241518 /nfs/dbraw/zinc/24/15/18/168241518.db2.gz QSNMCLKISUKAHU-UHFFFAOYSA-N 1 1 150.181 1.058 40 0 ADABMO COc1ccc([C@@H]2CCC[N@H+]2C)cn1 13444091 168257940 /nfs/dbraw/zinc/25/79/40/168257940.db2.gz XBNGALKSPXKWLO-JTQLQIEISA-N 1 1 192.262 1.857 40 0 in-vitro ADABMO COc1ccc([C@H]2CCC[N@H+]2C)cn1 13444094 168258750 /nfs/dbraw/zinc/25/87/50/168258750.db2.gz XBNGALKSPXKWLO-SNVBAGLBSA-N 1 1 192.262 1.857 40 0 ADABMO COc1ccc2c(c1)C[N@H+](C)C[C@H]2O 95470375 168261157 /nfs/dbraw/zinc/26/11/57/168261157.db2.gz GJTLLVKGMOADDI-LLVKDONJSA-N 1 1 193.246 1.174 40 0 ADABMO COc1ccc2c(c1)C[N@H+](C)CC2 1714062 168261447 /nfs/dbraw/zinc/26/14/47/168261447.db2.gz WPBFDVNYMULOOA-UHFFFAOYSA-N 1 1 177.247 1.683 40 0 ADABMO COc1ccc2c(c1)CC[N@H+](C)CC2 95933566 168261809 /nfs/dbraw/zinc/26/18/09/168261809.db2.gz FEVROGSGQBWZHA-UHFFFAOYSA-N 1 1 191.274 1.726 40 0 ADABMO COc1ccc2c(c1)C[N@H+](C)C[C@@H]2O 95470376 168262402 /nfs/dbraw/zinc/26/24/02/168262402.db2.gz GJTLLVKGMOADDI-NSHDSACASA-N 1 1 193.246 1.174 40 0 ADABMO COc1cccc(C[N@@H+](C)CCO)c1 42221844 168270017 /nfs/dbraw/zinc/27/00/17/168270017.db2.gz BAMIPZWYHNPXGB-UHFFFAOYSA-N 1 1 195.262 1.119 40 0 ADABMO COc1ncccc1[C@H]1CCC[N@H+]1C 72211706 168287574 /nfs/dbraw/zinc/28/75/74/168287574.db2.gz MLBKIOLBTXJRHH-SNVBAGLBSA-N 1 1 192.262 1.857 40 0 ADABMO COc1ncccc1[C@@H]1CCC[N@H+]1C 72211707 168288818 /nfs/dbraw/zinc/28/88/18/168288818.db2.gz MLBKIOLBTXJRHH-JTQLQIEISA-N 1 1 192.262 1.857 40 0 ADABMO CSCC[C@H]([NH3+])c1nnc(C)o1 72210632 168303266 /nfs/dbraw/zinc/30/32/66/168303266.db2.gz BXTMDSYHECLPAH-LURJTMIESA-N 1 1 187.268 1.131 40 0 ADABMO CSCC[C@@H]([NH3+])C(=O)OC(C)C 54967566 168303622 /nfs/dbraw/zinc/30/36/22/168303622.db2.gz WLUAUPQSKOQURS-SSDOTTSWSA-N 1 1 191.296 1.018 40 0 ADABMO CSc1ccc(C(=O)C[NH3+])cc1 34326815 168310210 /nfs/dbraw/zinc/31/02/10/168310210.db2.gz RGAZZOQHPMTLOF-UHFFFAOYSA-N 1 1 181.260 1.550 40 0 ADABMO CSc1nc2c(n1C)CC[N@@H+](C)C2 6423704 168314919 /nfs/dbraw/zinc/31/49/19/168314919.db2.gz FASBRHQGUGDQAS-UHFFFAOYSA-N 1 1 197.307 1.130 40 0 ADABMO CSc1[nH+]cnc2[nH]ccc12 100728766 168316835 /nfs/dbraw/zinc/31/68/35/168316835.db2.gz YWHYGMXTXLWSNL-UHFFFAOYSA-N 1 1 165.221 1.457 40 0 ADABMO C[C@@H](CO)C[N@H+]1CCCC[C@H]1C 36533275 168348657 /nfs/dbraw/zinc/34/86/57/168348657.db2.gz MQQVQNOUOQRBBK-NXEZZACHSA-N 1 1 171.284 1.489 40 0 ADABMO C[C@@H]([NH3+])C(=O)Oc1cccc(F)c1 49805814 168357438 /nfs/dbraw/zinc/35/74/38/168357438.db2.gz IQVLNIMCUPALLL-ZCFIWIBFSA-N 1 1 183.182 1.078 40 0 ADABMO C[C@@H]([NH3+])C(=O)OC1CCCCC1 42462832 168359299 /nfs/dbraw/zinc/35/92/99/168359299.db2.gz BYAGYQXRLBVKTP-SSDOTTSWSA-N 1 1 171.240 1.210 40 0 ADABMO C[C@@H]([NH3+])C(=O)c1cccs1 55116481 168360733 /nfs/dbraw/zinc/36/07/33/168360733.db2.gz UPSGZKVNYKDARL-RXMQYKEDSA-N 1 1 155.222 1.278 40 0 ADABMO C[C@@H]([NH3+])CCN(C)Cc1ccccc1 35717307 168362867 /nfs/dbraw/zinc/36/28/67/168362867.db2.gz FNLTZOAXHYFOBJ-LLVKDONJSA-N 1 1 192.306 1.856 40 0 ADABMO C[C@@H]([NH3+])CN1CCCCCCC1 20265626 168363034 /nfs/dbraw/zinc/36/30/34/168363034.db2.gz OMZSJNSCEFMMNJ-SNVBAGLBSA-N 1 1 170.300 1.600 40 0 ADABMO C[C@@H]([NH3+])c1nc(-c2ccco2)no1 8729356 168373138 /nfs/dbraw/zinc/37/31/38/168373138.db2.gz WAUQXCIZYVXBGA-RXMQYKEDSA-N 1 1 179.179 1.349 40 0 ADABMO C[C@@H](O)C[N@@H+](C)Cc1ccccc1 8615193 168392318 /nfs/dbraw/zinc/39/23/18/168392318.db2.gz WLQCOCGZDBXUME-SNVBAGLBSA-N 1 1 179.263 1.499 40 0 ADABMO C[C@H]1CCC[C@@H](C)[N@H+]1C 1657469 168608241 /nfs/dbraw/zinc/60/82/41/168608241.db2.gz COSHJOZVKGAYBP-OCAPTIKFSA-N 1 1 127.231 1.879 40 0 ADABMO C[C@]([NH3+])(CN)c1ccccc1Cl 70453415 168681798 /nfs/dbraw/zinc/68/17/98/168681798.db2.gz RLCJPZPNNWSMSS-VIFPVBQESA-N 1 1 184.670 1.473 40 0 ADABMO Cc1cc([C@@H](C)O)c[nH+]c1N 72222040 168777997 /nfs/dbraw/zinc/77/79/97/168777997.db2.gz HIYUHWHFIXHASK-ZCFIWIBFSA-N 1 1 152.197 1.026 40 0 ADABMO Cc1cc2cc[nH+]c(N)c2[nH]1 95919938 168789607 /nfs/dbraw/zinc/78/96/07/168789607.db2.gz OANOLQDHQYUEMQ-UHFFFAOYSA-N 1 1 147.181 1.454 40 0 in-vitro ADABMO Cc1ccc(-c2nnc(C[NH3+])o2)cc1 11585611 168795081 /nfs/dbraw/zinc/79/50/81/168795081.db2.gz CHKQCWGJCCBIME-UHFFFAOYSA-N 1 1 189.218 1.504 40 0 ADABMO Cc1ccc([C@H]2CC(=O)CC[NH2+]2)cc1 41204520 168842359 /nfs/dbraw/zinc/84/23/59/168842359.db2.gz ZFKHQLMYEQRIJB-GFCCVEGCSA-N 1 1 189.258 1.989 40 0 ADABMO Cc1ccc([C@H]([NH3+])c2ncccn2)cc1 37467250 168842608 /nfs/dbraw/zinc/84/26/08/168842608.db2.gz XNBCETZTHAWQDY-NSHDSACASA-N 1 1 199.257 1.833 40 0 ADABMO Cc1ccc2[nH+]c(N)cn2c1 82839973 168857947 /nfs/dbraw/zinc/85/79/47/168857947.db2.gz GKDWHNMQINVMGP-UHFFFAOYSA-N 1 1 147.181 1.225 40 0 ADABMO Cc1cccc2[nH+]c(N)cn12 82839970 168882370 /nfs/dbraw/zinc/88/23/70/168882370.db2.gz YAOIHVYZLHGUHK-UHFFFAOYSA-N 1 1 147.181 1.225 40 0 ADABMO Cc1ccc[nH+]c1N1CCCC1 39081712 168885360 /nfs/dbraw/zinc/88/53/60/168885360.db2.gz DTNMSQWPKAEWFC-UHFFFAOYSA-N 1 1 162.236 1.990 40 0 ADABMO Cc1n[nH]cc1C[N@@H+]1CC[C@@](C)(F)C1 335313920 168929245 /nfs/dbraw/zinc/92/92/45/168929245.db2.gz YUNHBNGFRBIRFX-SNVBAGLBSA-N 1 1 197.257 1.652 40 0 ADABMO Cc1n[nH]cc1C[N@H+]1CC[C@@](C)(F)C1 335313920 168929246 /nfs/dbraw/zinc/92/92/46/168929246.db2.gz YUNHBNGFRBIRFX-SNVBAGLBSA-N 1 1 197.257 1.652 40 0 ADABMO Cc1n[o+]c(-c2ccccc2O)n1C 16363554 168996682 /nfs/dbraw/zinc/99/66/82/168996682.db2.gz SROARGABTKZOLT-UHFFFAOYSA-O 1 1 191.210 1.180 40 0 ADABMO Cc1noc([C@@H]2CCCC[N@H+]2C)n1 67350473 169001581 /nfs/dbraw/zinc/00/15/81/169001581.db2.gz RTHKKLWYYLJDNE-QMMMGPOBSA-N 1 1 181.239 1.535 40 0 ADABMO Cc1noc([C@@H]2CCCC[N@@H+]2C)n1 67350473 169001584 /nfs/dbraw/zinc/00/15/84/169001584.db2.gz RTHKKLWYYLJDNE-QMMMGPOBSA-N 1 1 181.239 1.535 40 0 ADABMO Cc1noc([C@@H]2CCC[N@@H+]2C(C)C)n1 72356970 169001896 /nfs/dbraw/zinc/00/18/96/169001896.db2.gz SZJIKHVJSUZZAV-VIFPVBQESA-N 1 1 195.266 1.923 40 0 ADABMO Cc1noc([C@H]2CCCC[N@H+]2C)n1 67350476 169003990 /nfs/dbraw/zinc/00/39/90/169003990.db2.gz RTHKKLWYYLJDNE-MRVPVSSYSA-N 1 1 181.239 1.535 40 0 ADABMO Cc1noc([C@H]2CCCC[N@@H+]2C)n1 67350476 169003991 /nfs/dbraw/zinc/00/39/91/169003991.db2.gz RTHKKLWYYLJDNE-MRVPVSSYSA-N 1 1 181.239 1.535 40 0 ADABMO Cc1nocc1C[N@@H+]1CCC[C@@H]1CF 334209786 169004264 /nfs/dbraw/zinc/00/42/64/169004264.db2.gz DBLVQJRHUJXMFY-SNVBAGLBSA-N 1 1 198.241 1.917 40 0 ADABMO Cc1nocc1C[N@H+]1CCC[C@@H]1CF 334209786 169004266 /nfs/dbraw/zinc/00/42/66/169004266.db2.gz DBLVQJRHUJXMFY-SNVBAGLBSA-N 1 1 198.241 1.917 40 0 ADABMO Cc1nocc1C[N@@H+]1CCC[C@H]1CF 334209783 169005747 /nfs/dbraw/zinc/00/57/47/169005747.db2.gz DBLVQJRHUJXMFY-JTQLQIEISA-N 1 1 198.241 1.917 40 0 ADABMO Cc1nocc1C[N@H+]1CCC[C@H]1CF 334209783 169005748 /nfs/dbraw/zinc/00/57/48/169005748.db2.gz DBLVQJRHUJXMFY-JTQLQIEISA-N 1 1 198.241 1.917 40 0 ADABMO Cn1cc(C[NH2+]Cc2ccco2)cn1 20074883 169037993 /nfs/dbraw/zinc/03/79/93/169037993.db2.gz AGNDFQWYAUONSJ-UHFFFAOYSA-N 1 1 191.234 1.303 40 0 ADABMO Cn1cc(NC2=[NH+]CCC2)cn1 86779704 169042095 /nfs/dbraw/zinc/04/20/95/169042095.db2.gz ICAUNBHEQOTNIB-UHFFFAOYSA-N 1 1 164.212 1.024 40 0 ADABMO Cn1cc(NC2=[NH+]CCCC2)cn1 86779273 169042166 /nfs/dbraw/zinc/04/21/66/169042166.db2.gz YVRZCNSNLFCFLN-UHFFFAOYSA-N 1 1 178.239 1.414 40 0 ADABMO Cn1cc(NC2=[NH+]CCCCC2)cn1 86779331 169042535 /nfs/dbraw/zinc/04/25/35/169042535.db2.gz OMJPAZFEVDMEKF-UHFFFAOYSA-N 1 1 192.266 1.805 40 0 ADABMO Cn1ccc2c1CC[NH+]=C2 36419643 169047644 /nfs/dbraw/zinc/04/76/44/169047644.db2.gz IFPGUYGZHUHBFF-UHFFFAOYSA-N 1 1 134.182 1.000 40 0 ADABMO Cn1cccc1C1=[NH+]CCC1 4934516 169049114 /nfs/dbraw/zinc/04/91/14/169049114.db2.gz OWXGIVSANKTBEP-UHFFFAOYSA-N 1 1 148.209 1.608 40 0 ADABMO Cn1cc[nH+]c1[C@@H]1CCCC[C@H]1O 4228170 169053222 /nfs/dbraw/zinc/05/32/22/169053222.db2.gz RRMWHIBGROXHCA-RKDXNWHRSA-N 1 1 180.251 1.439 40 0 ADABMO Cn1c[nH+]c(-c2ccccc2F)c1N 100761147 169053387 /nfs/dbraw/zinc/05/33/87/169053387.db2.gz VKKUTFHGXYBFMU-UHFFFAOYSA-N 1 1 191.209 1.808 40 0 ADABMO Cn1c[nH+]c(-c2cccc(F)c2)c1N 100761151 169053402 /nfs/dbraw/zinc/05/34/02/169053402.db2.gz WVPVWRAHMBKSDK-UHFFFAOYSA-N 1 1 191.209 1.808 40 0 ADABMO Cn1cc[nH+]c1[C@H]1CCCC[C@H]1O 4228171 169053885 /nfs/dbraw/zinc/05/38/85/169053885.db2.gz RRMWHIBGROXHCA-DTWKUNHWSA-N 1 1 180.251 1.439 40 0 ADABMO Cn1cc[nH+]c1[C@@H]1CCCC[C@@H]1O 4228168 169054280 /nfs/dbraw/zinc/05/42/80/169054280.db2.gz RRMWHIBGROXHCA-BDAKNGLRSA-N 1 1 180.251 1.439 40 0 ADABMO Cn1cc[nH+]c1[C@H]1CCCC[C@@H]1O 4228169 169054613 /nfs/dbraw/zinc/05/46/13/169054613.db2.gz RRMWHIBGROXHCA-IUCAKERBSA-N 1 1 180.251 1.439 40 0 ADABMO FC(F)C[NH2+]C1CCC1 52210519 169074792 /nfs/dbraw/zinc/07/47/92/169074792.db2.gz GZIJIZQWFALWOR-UHFFFAOYSA-N 1 1 135.157 1.394 40 0 in-vitro ADABMO FC1=CCC[N@@H+](C[C@@H]2CCOC2)C1 335630373 169075482 /nfs/dbraw/zinc/07/54/82/169075482.db2.gz RJJPGHLFYSFKSC-VIFPVBQESA-N 1 1 185.242 1.582 40 0 ADABMO FC1(F)[C@H]2[NH2+]CCCC[C@H]21 47845064 169075682 /nfs/dbraw/zinc/07/56/82/169075682.db2.gz NBWNFBKHWDGOOW-RITPCOANSA-N 1 1 147.168 1.394 40 0 ADABMO FC1(F)[C@H]2CCCC[NH2+][C@@H]21 47845067 169075779 /nfs/dbraw/zinc/07/57/79/169075779.db2.gz NBWNFBKHWDGOOW-WDSKDSINSA-N 1 1 147.168 1.394 40 0 ADABMO FC1(F)[C@@H]2CCCC[NH2+][C@H]21 47845062 169076398 /nfs/dbraw/zinc/07/63/98/169076398.db2.gz NBWNFBKHWDGOOW-PHDIDXHHSA-N 1 1 147.168 1.394 40 0 ADABMO FC1=CCC[N@H+](CC2=CCCOC2)C1 335249622 169076467 /nfs/dbraw/zinc/07/64/67/169076467.db2.gz NKIRRAUWTPQIJH-UHFFFAOYSA-N 1 1 197.253 1.892 40 0 ADABMO FC1=CCC[N@@H+](CC2=CCCOC2)C1 335249622 169076469 /nfs/dbraw/zinc/07/64/69/169076469.db2.gz NKIRRAUWTPQIJH-UHFFFAOYSA-N 1 1 197.253 1.892 40 0 ADABMO FC1=CCC[N@@H+](C[C@H]2CCOC2)C1 335630372 169076617 /nfs/dbraw/zinc/07/66/17/169076617.db2.gz RJJPGHLFYSFKSC-SECBINFHSA-N 1 1 185.242 1.582 40 0 ADABMO FC1(F)[C@H]2CCCC[NH2+][C@H]21 47845065 169076890 /nfs/dbraw/zinc/07/68/90/169076890.db2.gz NBWNFBKHWDGOOW-NTSWFWBYSA-N 1 1 147.168 1.394 40 0 ADABMO FC[C@H]1CCC[N@H+]1CC1=CCCOC1 336317594 169078236 /nfs/dbraw/zinc/07/82/36/169078236.db2.gz MWPDARFLTDZGEJ-LLVKDONJSA-N 1 1 199.269 1.767 40 0 ADABMO FC[C@@H]1CCC[N@H+]1CC1=CCCOC1 336317595 169078747 /nfs/dbraw/zinc/07/87/47/169078747.db2.gz MWPDARFLTDZGEJ-NSHDSACASA-N 1 1 199.269 1.767 40 0 ADABMO F[C@H]1C[NH2+]Cc2ccccc21 20971911 169080389 /nfs/dbraw/zinc/08/03/89/169080389.db2.gz UEEAELIWPMHPQB-VIFPVBQESA-N 1 1 151.184 1.800 40 0 ADABMO NC(=[NH2+])c1c(F)ccc(Cl)c1F 199770054 169139436 /nfs/dbraw/zinc/13/94/36/169139436.db2.gz VTCMQXZTZSMALT-UHFFFAOYSA-N 1 1 190.580 1.902 40 0 ADABMO NC(=[NH2+])c1ccc(Br)o1 28405058 169139726 /nfs/dbraw/zinc/13/97/26/169139726.db2.gz PPJBMYAGZWJXEN-UHFFFAOYSA-N 1 1 189.012 1.326 40 0 ADABMO NC(=[NH2+])c1csc(C(F)(F)F)n1 84297865 169140556 /nfs/dbraw/zinc/14/05/56/169140556.db2.gz ZARWTEFLNKMNCA-UHFFFAOYSA-N 1 1 195.169 1.446 40 0 ADABMO [NH2+]=C1COc2ccccc2N1 26479793 169145286 /nfs/dbraw/zinc/14/52/86/169145286.db2.gz FCYAKRAAYVPNQF-UHFFFAOYSA-N 1 1 148.165 1.468 40 0 ADABMO [NH3+]C1[C@@H]2CN(Cc3ccccc3)C[C@H]12 26896060 169173346 /nfs/dbraw/zinc/17/33/46/169173346.db2.gz AWZOKHOIEDMSLL-FOSCPWQOSA-N 1 1 188.274 1.076 40 0 ADABMO [NH3+]CC(=O)c1cccc(Cl)c1F 84450832 169176507 /nfs/dbraw/zinc/17/65/07/169176507.db2.gz VHWRWIJKHMBKEM-UHFFFAOYSA-N 1 1 187.601 1.621 40 0 ADABMO [NH3+]CCN1CC2CCC(CC2)C1 19365446 169186500 /nfs/dbraw/zinc/18/65/00/169186500.db2.gz CMDZCNVXUJPTRB-UHFFFAOYSA-N 1 1 168.284 1.067 40 0 ADABMO NCC[N@H+]1CCC[C@H]1C1CCCCC1 32553275 169186558 /nfs/dbraw/zinc/18/65/58/169186558.db2.gz FASNUYHSZNXQKP-LBPRGKRZSA-N 1 1 196.338 1.990 40 0 ADABMO NCC[NH+]1CCC2(CCCCC2)CC1 61818001 169186824 /nfs/dbraw/zinc/18/68/24/169186824.db2.gz ZZNMKDXTNSHUCE-UHFFFAOYSA-N 1 1 196.338 1.991 40 0 in-vitro ADABMO NCC[N@H+]1CCC[C@@H]1C1CCCCC1 32553274 169187396 /nfs/dbraw/zinc/18/73/96/169187396.db2.gz FASNUYHSZNXQKP-GFCCVEGCSA-N 1 1 196.338 1.990 40 0 ADABMO [NH3+]CCN1CCCCCCC1 19368549 169187703 /nfs/dbraw/zinc/18/77/03/169187703.db2.gz ZFGCHESRGLETHQ-UHFFFAOYSA-N 1 1 156.273 1.211 40 0 ADABMO NCC[NH2+]C/C=C/c1ccccc1 51790462 169190651 /nfs/dbraw/zinc/19/06/51/169190651.db2.gz LONCNVMFCFIQBK-QPJJXVBHSA-N 1 1 176.263 1.248 40 0 ADABMO [NH3+]CC[C@H]1CCN1Cc1ccccc1 83324714 169195954 /nfs/dbraw/zinc/19/59/54/169195954.db2.gz IHISNZDNXWSSQM-LBPRGKRZSA-N 1 1 190.290 1.610 40 0 ADABMO [NH3+]CCc1ccc2nc[nH]c2c1 36197596 169197529 /nfs/dbraw/zinc/19/75/29/169197529.db2.gz GQLYNPJBFLEOIS-UHFFFAOYSA-N 1 1 161.208 1.064 40 0 ADABMO [NH3+]CCc1[nH]nc2cc(F)ccc12 82871078 169198946 /nfs/dbraw/zinc/19/89/46/169198946.db2.gz YBBQGISTMLHUME-UHFFFAOYSA-N 1 1 179.198 1.203 40 0 ADABMO NC[C@@H]([NH3+])c1ccccc1Cl 35677146 169202633 /nfs/dbraw/zinc/20/26/33/169202633.db2.gz BRKMFMWSBIXVBA-MRVPVSSYSA-N 1 1 170.643 1.299 40 0 ADABMO NC[C@@H]([NH3+])c1ccc(Cl)c(F)c1 44469858 169202728 /nfs/dbraw/zinc/20/27/28/169202728.db2.gz GAOJCSQSPWZESZ-MRVPVSSYSA-N 1 1 188.633 1.438 40 0 ADABMO NC[C@@H]([NH3+])c1cccc2cnccc12 44472849 169203649 /nfs/dbraw/zinc/20/36/49/169203649.db2.gz DMQDDQCZWDHEJQ-LLVKDONJSA-N 1 1 187.246 1.193 40 0 ADABMO NC[C@@H]([NH3+])c1cccc(Cl)c1 35677104 169203977 /nfs/dbraw/zinc/20/39/77/169203977.db2.gz WZVIRRGVMXESBR-MRVPVSSYSA-N 1 1 170.643 1.299 40 0 ADABMO NC[C@@H]1CCCC[N@H+]1CC1CC1 44540407 169206104 /nfs/dbraw/zinc/20/61/04/169206104.db2.gz FZRJOTIICCJQBJ-JTQLQIEISA-N 1 1 168.284 1.210 40 0 ADABMO [NH3+]C[C@@H]1CCCCN1CC1CC1 44540407 169206105 /nfs/dbraw/zinc/20/61/05/169206105.db2.gz FZRJOTIICCJQBJ-JTQLQIEISA-N 1 1 168.284 1.210 40 0 ADABMO NC[C@H]([NH3+])c1ccc(Cl)c(F)c1 44469861 169212399 /nfs/dbraw/zinc/21/23/99/169212399.db2.gz GAOJCSQSPWZESZ-QMMMGPOBSA-N 1 1 188.633 1.438 40 0 ADABMO NC[C@H]([NH3+])c1cccc(Cl)c1 35677105 169212784 /nfs/dbraw/zinc/21/27/84/169212784.db2.gz WZVIRRGVMXESBR-QMMMGPOBSA-N 1 1 170.643 1.299 40 0 ADABMO NC[C@H]([NH3+])c1cccc2cnccc12 44472852 169212928 /nfs/dbraw/zinc/21/29/28/169212928.db2.gz DMQDDQCZWDHEJQ-NSHDSACASA-N 1 1 187.246 1.193 40 0 ADABMO NC[C@H]([NH3+])c1ccccc1Cl 35677147 169213070 /nfs/dbraw/zinc/21/30/70/169213070.db2.gz BRKMFMWSBIXVBA-QMMMGPOBSA-N 1 1 170.643 1.299 40 0 ADABMO NC[C@H]1CCCC[N@H+]1CC1CC1 44540409 169214756 /nfs/dbraw/zinc/21/47/56/169214756.db2.gz FZRJOTIICCJQBJ-SNVBAGLBSA-N 1 1 168.284 1.210 40 0 ADABMO [NH3+]C[C@H]1CCCCN1CC1CC1 44540409 169214757 /nfs/dbraw/zinc/21/47/57/169214757.db2.gz FZRJOTIICCJQBJ-SNVBAGLBSA-N 1 1 168.284 1.210 40 0 ADABMO [NH3+]Cc1cc(F)c(O)cc1F 82855729 169220076 /nfs/dbraw/zinc/22/00/76/169220076.db2.gz SDEMSPQOMBQDCP-UHFFFAOYSA-N 1 1 159.135 1.129 40 0 ADABMO [NH3+]Cc1ccc(O)c(F)c1F 39060232 169223307 /nfs/dbraw/zinc/22/33/07/169223307.db2.gz UKXOUICQAGCMLP-UHFFFAOYSA-N 1 1 159.135 1.129 40 0 ADABMO [NH3+]Cc1nc2cc(Cl)cnc2o1 71485448 169228099 /nfs/dbraw/zinc/22/80/99/169228099.db2.gz RWSLWUXCFGKRHV-UHFFFAOYSA-N 1 1 183.598 1.335 40 0 ADABMO [NH3+]Cc1n[nH]c2ccc(F)cc12 82855971 169228776 /nfs/dbraw/zinc/22/87/76/169228776.db2.gz ULVMOHBSZPOXGH-UHFFFAOYSA-N 1 1 165.171 1.161 40 0 ADABMO [NH3+]Cc1nc2cccc(Cl)c2o1 62520265 169229171 /nfs/dbraw/zinc/22/91/71/169229171.db2.gz JSUCEHPJLKAOIM-UHFFFAOYSA-N 1 1 182.610 1.940 40 0 ADABMO [NH3+]Cc1nc2cccc(F)c2o1 62498542 169229213 /nfs/dbraw/zinc/22/92/13/169229213.db2.gz MWJOQVPFXWPKPV-UHFFFAOYSA-N 1 1 166.155 1.426 40 0 ADABMO [NH3+]Cc1n[nH]c2cccc(F)c12 76595007 169229339 /nfs/dbraw/zinc/22/93/39/169229339.db2.gz VPPDILADYIGTEO-UHFFFAOYSA-N 1 1 165.171 1.161 40 0 ADABMO [NH3+]Cc1nc2c(o1)CCCC2 40539230 169229431 /nfs/dbraw/zinc/22/94/31/169229431.db2.gz MQZKMXQVMCDFAI-UHFFFAOYSA-N 1 1 152.197 1.012 40 0 ADABMO [NH3+]Cc1ncc(-c2ccco2)o1 40539296 169230158 /nfs/dbraw/zinc/23/01/58/169230158.db2.gz PZQRUCSHEXKYPI-UHFFFAOYSA-N 1 1 164.164 1.393 40 0 ADABMO [NH3+]Cc1ncc(C2CC2)o1 40539298 169230317 /nfs/dbraw/zinc/23/03/17/169230317.db2.gz GRLKNVSSOJAFNP-UHFFFAOYSA-N 1 1 138.170 1.011 40 0 ADABMO [NH3+]Cc1ncc(-c2cccs2)o1 11586982 169231143 /nfs/dbraw/zinc/23/11/43/169231143.db2.gz QXOACOMWUVGDLD-UHFFFAOYSA-N 1 1 180.232 1.862 40 0 ADABMO [NH3+]Cc1nnc(-c2ccccn2)s1 57488544 169231302 /nfs/dbraw/zinc/23/13/02/169231302.db2.gz VFRQWYZWIPLKDQ-UHFFFAOYSA-N 1 1 192.247 1.059 40 0 ADABMO [NH3+]Cc1[nH]ccc2nccc1-2 21020018 169231551 /nfs/dbraw/zinc/23/15/51/169231551.db2.gz UEBAOVJOSUDMQO-UHFFFAOYSA-N 1 1 147.181 1.022 40 0 ADABMO [NH3+]Cc1nnc(CC2CCCC2)o1 50283469 169233303 /nfs/dbraw/zinc/23/33/03/169233303.db2.gz MAMXJAPOMWOGOF-UHFFFAOYSA-N 1 1 181.239 1.261 40 0 ADABMO NNc1[nH+]cc(C(F)(F)F)cc1F 40442521 169238588 /nfs/dbraw/zinc/23/85/88/169238588.db2.gz GGMIRAPTUJIMGR-UHFFFAOYSA-N 1 1 195.119 1.525 40 0 ADABMO NNc1ccnc(-c2ccccc2)[nH+]1 331254 169238611 /nfs/dbraw/zinc/23/86/11/169238611.db2.gz NPXXZRMLESNOTD-UHFFFAOYSA-N 1 1 186.218 1.429 40 0 ADABMO NNc1[nH+]cnc2ccc(Cl)cc12 397005 169239893 /nfs/dbraw/zinc/23/98/93/169239893.db2.gz JVMVBNLPTAQWNP-UHFFFAOYSA-N 1 1 194.625 1.569 40 0 ADABMO [NH3+][C@@H](c1ccccc1)c1ncccn1 37467190 169249874 /nfs/dbraw/zinc/24/98/74/169249874.db2.gz GRQOIOHNRSSNED-JTQLQIEISA-N 1 1 185.230 1.525 40 0 ADABMO [NH3+][C@@H]1CCCC[C@@H]1OCc1cnc[nH]1 257198162 169251454 /nfs/dbraw/zinc/25/14/54/169251454.db2.gz VBVKIDJGXPYDJY-ZJUUUORDSA-N 1 1 195.266 1.196 40 0 ADABMO N[C@@H]1CCCC[C@H]1[NH2+]C1CC1 218864924 169251631 /nfs/dbraw/zinc/25/16/31/169251631.db2.gz ALEZGXCNEYJJFU-RKDXNWHRSA-N 1 1 154.257 1.008 40 0 ADABMO [NH3+][C@@H]1CCCC[C@H]1OCc1cnc[nH]1 257198159 169251765 /nfs/dbraw/zinc/25/17/65/169251765.db2.gz VBVKIDJGXPYDJY-NXEZZACHSA-N 1 1 195.266 1.196 40 0 ADABMO [NH3+][C@@H]1CCCC[C@@H]1N1CCCCC1 19396514 169251856 /nfs/dbraw/zinc/25/18/56/169251856.db2.gz QHFKXCGYRHKLNG-MNOVXSKESA-N 1 1 182.311 1.742 40 0 ADABMO N[C@@H]1CCCC[C@H]1[NH+]1CCCC1 19271343 169252124 /nfs/dbraw/zinc/25/21/24/169252124.db2.gz FLEFKPPJPOWCSZ-NXEZZACHSA-N 1 1 168.284 1.352 40 0 in-vitro ADABMO N[C@@H]1CCCC[C@@H]1[NH2+]C[C@@H]1CCCO1 218851993 169252151 /nfs/dbraw/zinc/25/21/51/169252151.db2.gz XLFJDHPLXWBDFO-AXFHLTTASA-N 1 1 198.310 1.025 40 0 ADABMO N[C@@H]1CCCC[C@H]1[NH2+]C[C@H]1CCCO1 242718360 169252190 /nfs/dbraw/zinc/25/21/90/169252190.db2.gz XLFJDHPLXWBDFO-GMTAPVOTSA-N 1 1 198.310 1.025 40 0 ADABMO N[C@@H]1CCCC[C@@H]1[NH2+]C[C@H]1CCCO1 242718362 169252273 /nfs/dbraw/zinc/25/22/73/169252273.db2.gz XLFJDHPLXWBDFO-MXWKQRLJSA-N 1 1 198.310 1.025 40 0 ADABMO N[C@@H]1CCCC[C@H]1[NH2+]C[C@@H]1CCCO1 218852129 169252357 /nfs/dbraw/zinc/25/23/57/169252357.db2.gz XLFJDHPLXWBDFO-HBNTYKKESA-N 1 1 198.310 1.025 40 0 ADABMO N[C@@H]1CCCC[C@@H]1[NH2+]C1CC1 218864791 169252399 /nfs/dbraw/zinc/25/23/99/169252399.db2.gz ALEZGXCNEYJJFU-BDAKNGLRSA-N 1 1 154.257 1.008 40 0 ADABMO N[C@@H]1CCC[C@@H]1[NH2+]C1CCCC1 113804008 169252985 /nfs/dbraw/zinc/25/29/85/169252985.db2.gz KGSFVVGXMQSBJK-ZJUUUORDSA-N 1 1 168.284 1.398 40 0 ADABMO N[C@@H]1CCC[C@H]1[NH2+]C1CCCC1 113804012 169253150 /nfs/dbraw/zinc/25/31/50/169253150.db2.gz KGSFVVGXMQSBJK-NXEZZACHSA-N 1 1 168.284 1.398 40 0 ADABMO N[C@@H]1CC[N@H+](CCCC2CCCC2)C1 96523520 169254440 /nfs/dbraw/zinc/25/44/40/169254440.db2.gz DQZZCHVOJUNEMG-GFCCVEGCSA-N 1 1 196.338 1.990 40 0 ADABMO N[C@@H]1CC[N@@H+](CCCC2CCCC2)C1 96523520 169254442 /nfs/dbraw/zinc/25/44/42/169254442.db2.gz DQZZCHVOJUNEMG-GFCCVEGCSA-N 1 1 196.338 1.990 40 0 ADABMO [NH3+][C@@H]1C[C@@H](c2ccccc2)OC1=O 57935983 169258139 /nfs/dbraw/zinc/25/81/39/169258139.db2.gz ODKXNQYXRPVRAR-BDAKNGLRSA-N 1 1 177.203 1.002 40 0 ADABMO [NH3+][C@@H]1C[C@H](c2ccccc2)OC1=O 39241308 169258208 /nfs/dbraw/zinc/25/82/08/169258208.db2.gz ODKXNQYXRPVRAR-RKDXNWHRSA-N 1 1 177.203 1.002 40 0 ADABMO [NH3+][C@@H]1Cc2c(Cl)cccc2C1=O 57936377 169260265 /nfs/dbraw/zinc/26/02/65/169260265.db2.gz HZEDRTDALMBGOG-MRVPVSSYSA-N 1 1 181.622 1.406 40 0 ADABMO [NH3+][C@H](c1ccccc1)c1ncccn1 37467192 169269124 /nfs/dbraw/zinc/26/91/24/169269124.db2.gz GRQOIOHNRSSNED-SNVBAGLBSA-N 1 1 185.230 1.525 40 0 ADABMO [NH3+][C@H]1CCCC[C@@H]1N1CCCCC1 19396516 169271775 /nfs/dbraw/zinc/27/17/75/169271775.db2.gz QHFKXCGYRHKLNG-QWRGUYRKSA-N 1 1 182.311 1.742 40 0 ADABMO N[C@H]1CCCC[C@@H]1[NH+]1CCCC1 19271341 169271978 /nfs/dbraw/zinc/27/19/78/169271978.db2.gz FLEFKPPJPOWCSZ-UWVGGRQHSA-N 1 1 168.284 1.352 40 0 ADABMO [NH3+][C@H]1CCCC[C@H]1N1CCCCC1 19396522 169271985 /nfs/dbraw/zinc/27/19/85/169271985.db2.gz QHFKXCGYRHKLNG-WDEREUQCSA-N 1 1 182.311 1.742 40 0 ADABMO [NH3+][C@H]1CCCC[C@H]1OCc1cnc[nH]1 257198161 169272067 /nfs/dbraw/zinc/27/20/67/169272067.db2.gz VBVKIDJGXPYDJY-VHSXEESVSA-N 1 1 195.266 1.196 40 0 ADABMO N[C@H]1CCCC[C@H]1[NH2+]C[C@@H]1CCCO1 218852216 169272286 /nfs/dbraw/zinc/27/22/86/169272286.db2.gz XLFJDHPLXWBDFO-GARJFASQSA-N 1 1 198.310 1.025 40 0 ADABMO [NH3+][C@H]1CCCC[C@@H]1OCc1cnc[nH]1 257198160 169272694 /nfs/dbraw/zinc/27/26/94/169272694.db2.gz VBVKIDJGXPYDJY-UWVGGRQHSA-N 1 1 195.266 1.196 40 0 ADABMO N[C@H]1CCCC[C@@H]1[NH2+]C[C@@H]1CCCO1 218852062 169272767 /nfs/dbraw/zinc/27/27/67/169272767.db2.gz XLFJDHPLXWBDFO-DCAQKATOSA-N 1 1 198.310 1.025 40 0 ADABMO N[C@H]1CCC[NH2+][C@H]1c1ccccc1 33961550 169272794 /nfs/dbraw/zinc/27/27/94/169272794.db2.gz GFMAFYNUQDLPBP-QWRGUYRKSA-N 1 1 176.263 1.438 40 0 ADABMO N[C@H]1CCCC[C@@H]1[NH2+]C1CC1 218864862 169272858 /nfs/dbraw/zinc/27/28/58/169272858.db2.gz ALEZGXCNEYJJFU-IUCAKERBSA-N 1 1 154.257 1.008 40 0 ADABMO N[C@H]1CCCC[C@H]1[NH2+]C1CC1 218864989 169272958 /nfs/dbraw/zinc/27/29/58/169272958.db2.gz ALEZGXCNEYJJFU-DTWKUNHWSA-N 1 1 154.257 1.008 40 0 ADABMO N[C@H]1CCC[C@@H]1[NH2+]C1CCCC1 113804010 169273863 /nfs/dbraw/zinc/27/38/63/169273863.db2.gz KGSFVVGXMQSBJK-UWVGGRQHSA-N 1 1 168.284 1.398 40 0 ADABMO N[C@H]1CCC[C@H]1[NH2+]C1CCCC1 113804014 169273991 /nfs/dbraw/zinc/27/39/91/169273991.db2.gz KGSFVVGXMQSBJK-VHSXEESVSA-N 1 1 168.284 1.398 40 0 ADABMO N[C@H]1CC[N@H+](CCCC2CCCC2)C1 96523519 169274701 /nfs/dbraw/zinc/27/47/01/169274701.db2.gz DQZZCHVOJUNEMG-LBPRGKRZSA-N 1 1 196.338 1.990 40 0 ADABMO N[C@H]1CC[N@@H+](CCCC2CCCC2)C1 96523519 169274703 /nfs/dbraw/zinc/27/47/03/169274703.db2.gz DQZZCHVOJUNEMG-LBPRGKRZSA-N 1 1 196.338 1.990 40 0 ADABMO [NH3+][C@H]1C[C@H](c2ccccc2)OC1=O 57935982 169277763 /nfs/dbraw/zinc/27/77/63/169277763.db2.gz ODKXNQYXRPVRAR-DTWKUNHWSA-N 1 1 177.203 1.002 40 0 ADABMO [NH3+][C@H]1C[C@@H](c2ccccc2)OC1=O 57935980 169278704 /nfs/dbraw/zinc/27/87/04/169278704.db2.gz ODKXNQYXRPVRAR-IUCAKERBSA-N 1 1 177.203 1.002 40 0 ADABMO [NH3+][C@H]1Cc2c(Cl)cccc2C1=O 57936376 169279741 /nfs/dbraw/zinc/27/97/41/169279741.db2.gz HZEDRTDALMBGOG-QMMMGPOBSA-N 1 1 181.622 1.406 40 0 ADABMO Nc1cc(Cl)cn2cc[nH+]c12 36242305 169286455 /nfs/dbraw/zinc/28/64/55/169286455.db2.gz MMHUZZUCTUSBNL-UHFFFAOYSA-N 1 1 167.599 1.570 40 0 ADABMO Nc1cc([C@@H]2CCOC2)cc[nH+]1 44121969 169286967 /nfs/dbraw/zinc/28/69/67/169286967.db2.gz XHRJSTHWGCCOOE-MRVPVSSYSA-N 1 1 164.208 1.168 40 0 ADABMO Nc1cc(NCc2ccco2)nc[nH+]1 1736371 169287737 /nfs/dbraw/zinc/28/77/37/169287737.db2.gz RAJBYHIFFFMYQF-UHFFFAOYSA-N 1 1 190.206 1.264 40 0 ADABMO Nc1cc(NCc2ccco2)[nH+]cn1 1736371 169287738 /nfs/dbraw/zinc/28/77/38/169287738.db2.gz RAJBYHIFFFMYQF-UHFFFAOYSA-N 1 1 190.206 1.264 40 0 ADABMO Nc1cc([C@H]2CCOC2)cc[nH+]1 44121974 169288148 /nfs/dbraw/zinc/28/81/48/169288148.db2.gz XHRJSTHWGCCOOE-QMMMGPOBSA-N 1 1 164.208 1.168 40 0 ADABMO Nc1ccc(C2CCOCC2)c[nH+]1 44122022 169291800 /nfs/dbraw/zinc/29/18/00/169291800.db2.gz RKCBKXCKSDVHNO-UHFFFAOYSA-N 1 1 178.235 1.558 40 0 ADABMO Nc1ccc([NH+]2CCCC2)cc1N 75567989 169293333 /nfs/dbraw/zinc/29/33/33/169293333.db2.gz ZUVKDZFDEROKCL-UHFFFAOYSA-N 1 1 177.251 1.451 40 0 ADABMO Nc1ccc2c(c1)CC[N@@H+](C1CC1)C2 213358590 169294357 /nfs/dbraw/zinc/29/43/57/169294357.db2.gz GTJVWZRSYYIKSP-UHFFFAOYSA-N 1 1 188.274 1.789 40 0 ADABMO Nc1ccc2ccc[nH+]c2c1O 26506503 169294390 /nfs/dbraw/zinc/29/43/90/169294390.db2.gz VAKRMUBGTNPWBV-UHFFFAOYSA-N 1 1 160.176 1.523 40 0 ADABMO Nc1ccc2c([nH+]1)CCC[C@H]2O 26506694 169294697 /nfs/dbraw/zinc/29/46/97/169294697.db2.gz PEFCZNBBPOJOIW-MRVPVSSYSA-N 1 1 164.208 1.034 40 0 ADABMO Nc1ccc2c(c1)[nH+]cn2C1CC1 8699365 169294739 /nfs/dbraw/zinc/29/47/39/169294739.db2.gz UQFAZFCWILGVDM-UHFFFAOYSA-N 1 1 173.219 1.953 40 0 ADABMO Nc1ccc2c([nH+]1)CCC[C@@H]2O 26506690 169295150 /nfs/dbraw/zinc/29/51/50/169295150.db2.gz PEFCZNBBPOJOIW-QMMMGPOBSA-N 1 1 164.208 1.034 40 0 ADABMO Nc1ccccc1NCc1cnc[nH]1 84080815 169298701 /nfs/dbraw/zinc/29/87/01/169298701.db2.gz NKXAVQKAFRLCAA-UHFFFAOYSA-N 1 1 188.234 1.604 40 0 ADABMO Nc1ccc[nH+]c1NCC(F)(F)F 20383266 169299224 /nfs/dbraw/zinc/29/92/24/169299224.db2.gz HRJGCISJZNRPLH-UHFFFAOYSA-N 1 1 191.156 1.638 40 0 ADABMO Nc1ccc[nH+]c1NCC1CC1 20381798 169299710 /nfs/dbraw/zinc/29/97/10/169299710.db2.gz QVMIJYQRQBBVHQ-UHFFFAOYSA-N 1 1 163.224 1.486 40 0 ADABMO Nc1c[nH+]c(N)c2ccccc12 39119721 169301404 /nfs/dbraw/zinc/30/14/04/169301404.db2.gz GIIUSHQTYGRABO-UHFFFAOYSA-N 1 1 159.192 1.399 40 0 ADABMO Nc1c[nH+]c2c(Cl)cccn12 82695854 169301474 /nfs/dbraw/zinc/30/14/74/169301474.db2.gz PFBAZGQVTNUMNV-UHFFFAOYSA-N 1 1 167.599 1.570 40 0 ADABMO Nc1[nH+]c(C2CC2)n2c1CCCC2 107310068 169304343 /nfs/dbraw/zinc/30/43/43/169304343.db2.gz LRTBRSVMAGGPOE-UHFFFAOYSA-N 1 1 177.251 1.679 40 0 ADABMO Nc1[nH]c2c(ccc3ncccc32)[nH+]1 5117286 169306476 /nfs/dbraw/zinc/30/64/76/169306476.db2.gz GSLMSTTZNJHJRA-UHFFFAOYSA-N 1 1 184.202 1.693 40 0 in-vitro ADABMO Nc1[nH]c2cc(F)cc(Cl)c2[nH+]1 225971566 169306594 /nfs/dbraw/zinc/30/65/94/169306594.db2.gz VZOVYIDEZHOLGN-UHFFFAOYSA-N 1 1 185.589 1.938 40 0 ADABMO Nc1[nH]c2cc(Cl)cc(F)c2[nH+]1 225971585 169307311 /nfs/dbraw/zinc/30/73/11/169307311.db2.gz QUWXXWQWBYTAMN-UHFFFAOYSA-N 1 1 185.589 1.938 40 0 ADABMO Nc1[nH+]cc(Cl)c(N)c1Cl 71256002 169307859 /nfs/dbraw/zinc/30/78/59/169307859.db2.gz VSJFZFBOYCXFFE-UHFFFAOYSA-N 1 1 178.022 1.553 40 0 ADABMO Nc1[nH+]ccc(-c2ccccc2)c1N 59284767 169308532 /nfs/dbraw/zinc/30/85/32/169308532.db2.gz DJEFHNHKOJTDHM-UHFFFAOYSA-N 1 1 185.230 1.913 40 0 ADABMO Nc1[nH+]cccc1NCC1CC1 95097710 169310189 /nfs/dbraw/zinc/31/01/89/169310189.db2.gz RRKJNPNOFKLOCH-UHFFFAOYSA-N 1 1 163.224 1.486 40 0 ADABMO O=C(C[NH2+]C1CC1)c1ccco1 79438287 169320911 /nfs/dbraw/zinc/32/09/11/169320911.db2.gz HMXYHJPSGGYQAS-UHFFFAOYSA-N 1 1 165.192 1.214 40 0 ADABMO O=C(C[NH2+]C1CC1)c1nccs1 79438305 169321161 /nfs/dbraw/zinc/32/11/61/169321161.db2.gz KXWINMQXCAPSAP-UHFFFAOYSA-N 1 1 182.248 1.078 40 0 ADABMO O=C1CCCC[C@@H]1C[NH+]1CCOCC1 31597389 169370617 /nfs/dbraw/zinc/37/06/17/169370617.db2.gz ITUIDFIGDHVCPN-SNVBAGLBSA-N 1 1 197.278 1.078 40 0 ADABMO O=C1CCCC[C@H]1C[NH+]1CCOCC1 31597392 169372074 /nfs/dbraw/zinc/37/20/74/169372074.db2.gz ITUIDFIGDHVCPN-JTQLQIEISA-N 1 1 197.278 1.078 40 0 ADABMO O=C1CC[NH2+][C@@H](c2ccc(F)cc2)C1 41206152 169374294 /nfs/dbraw/zinc/37/42/94/169374294.db2.gz SERPVNBVZNRTRX-LLVKDONJSA-N 1 1 193.221 1.819 40 0 ADABMO O=C1CC[NH2+][C@H](c2ccc(F)cc2)C1 41206151 169374859 /nfs/dbraw/zinc/37/48/59/169374859.db2.gz SERPVNBVZNRTRX-NSHDSACASA-N 1 1 193.221 1.819 40 0 ADABMO O=C1CC[C@H]2N1CC[C@@H]1CCCC[N@@H+]12 1753298 169376265 /nfs/dbraw/zinc/37/62/65/169376265.db2.gz YKPCCDZQHGEION-VHSXEESVSA-N 1 1 194.278 1.193 40 0 ADABMO O=C1CC[C@H]2N1CC[C@H]1CCCC[N@H+]21 31949265 169376464 /nfs/dbraw/zinc/37/64/64/169376464.db2.gz YKPCCDZQHGEION-NXEZZACHSA-N 1 1 194.278 1.193 40 0 ADABMO O[C@@H]1CC[N@H+](C2CCCCC2)C1 39631964 169444831 /nfs/dbraw/zinc/44/48/31/169444831.db2.gz BMNGGBHHOBJIAP-SNVBAGLBSA-N 1 1 169.268 1.386 40 0 ADABMO c1csc(C[NH2+]Cc2ncc[nH]2)c1 49714705 169486259 /nfs/dbraw/zinc/48/62/59/169486259.db2.gz SOMQDHWZTPNDKW-UHFFFAOYSA-N 1 1 193.275 1.761 40 0 ADABMO C[N@H+]1CCC[C@@H](C(=O)C(F)(F)F)C1 141272530 344004675 /nfs/dbraw/zinc/00/46/75/344004675.db2.gz OWTJFLQKIYKAFD-ZCFIWIBFSA-N 1 1 195.184 1.460 40 0 ADABMO C[N@H+]1CCCCCC[C@@H]1CO 1734094 171002028 /nfs/dbraw/zinc/00/20/28/171002028.db2.gz XYEZEZOZMJSOEA-SECBINFHSA-N 1 1 157.257 1.243 40 0 ADABMO C[N@H+]1CCCC[C@H]1C(C)(C)O 4416417 171013125 /nfs/dbraw/zinc/01/31/25/171013125.db2.gz PRQUQLLKNBALCZ-QMMMGPOBSA-N 1 1 157.257 1.242 40 0 ADABMO C[N@H+]1CCCCCC[C@H]1CO 4683131 171013770 /nfs/dbraw/zinc/01/37/70/171013770.db2.gz XYEZEZOZMJSOEA-VIFPVBQESA-N 1 1 157.257 1.243 40 0 ADABMO COC(=O)[C@@H]1CC[C@@H]2CCC[C@H]1[N@H+]2C 5015080 171014660 /nfs/dbraw/zinc/01/46/60/171014660.db2.gz UEARHHOKUPJKFH-IVZWLZJFSA-N 1 1 197.278 1.422 40 0 ADABMO C[C@H]1CC[C@@H](C)C[N@@H+]1C 5521563 171017117 /nfs/dbraw/zinc/01/71/17/171017117.db2.gz IQDIAWZRBAAHNR-SFYZADRCSA-N 1 1 127.231 1.737 40 0 ADABMO Oc1ccc(Cl)cc1C1=[NH+]CCN1 5567829 171017390 /nfs/dbraw/zinc/01/73/90/171017390.db2.gz YATFMVIBYYVQDJ-UHFFFAOYSA-N 1 1 196.637 1.395 40 0 ADABMO C[C@H]1CC[C@@H](C)[N@@H+](C)C1 5521568 171017501 /nfs/dbraw/zinc/01/75/01/171017501.db2.gz IQDIAWZRBAAHNR-JGVFFNPUSA-N 1 1 127.231 1.737 40 0 ADABMO C[N@H+]1CCC=C1c1cccnc1 6228343 171019842 /nfs/dbraw/zinc/01/98/42/171019842.db2.gz TVKHGXPZBZKXFM-UHFFFAOYSA-N 1 1 160.220 1.758 40 0 in-vitro ADABMO C[C@@H]1CC(NC2=[NH+]CCO2)C[C@H](C)C1 12402959 171025780 /nfs/dbraw/zinc/02/57/80/171025780.db2.gz JJZCPNNQNQADNU-ULKQDVFKSA-N 1 1 196.294 1.787 40 0 ADABMO C[C@H]1CC[C@@H](C)C1NC1=[NH+]CCO1 12402951 171025904 /nfs/dbraw/zinc/02/59/04/171025904.db2.gz GRUAEQIHHGJRFV-JVHMLUBASA-N 1 1 182.267 1.397 40 0 ADABMO CC(=O)Nc1ccc2nc(C)[nH]c2c1 13229774 171026613 /nfs/dbraw/zinc/02/66/13/171026613.db2.gz UPUJKPOGLFIGTK-UHFFFAOYSA-N 1 1 189.218 1.830 40 0 ADABMO O=Cc1ccc(C[NH+]2CCCC2)o1 16942820 171031066 /nfs/dbraw/zinc/03/10/66/171031066.db2.gz WZXJRYYFCZYBLS-UHFFFAOYSA-N 1 1 179.219 1.688 40 0 ADABMO C[N@H+]1CCc2[nH]ccc2C1 18616300 171033041 /nfs/dbraw/zinc/03/30/41/171033041.db2.gz LUGQMYIRDTXXAO-UHFFFAOYSA-N 1 1 136.198 1.003 40 0 ADABMO CCN(CC)CC1([NH3+])CCCCC1 19727530 171035071 /nfs/dbraw/zinc/03/50/71/171035071.db2.gz NELQLRMNEATEGL-UHFFFAOYSA-N 1 1 184.327 1.990 40 0 ADABMO CN(C)[C@@H](CC[NH3+])c1ccc(F)cc1 19673433 171035465 /nfs/dbraw/zinc/03/54/65/171035465.db2.gz KYJGVXJLABSIRA-NSHDSACASA-N 1 1 196.269 1.777 40 0 ADABMO F[C@@H]1C[NH2+]Cc2ccccc21 20971907 171040560 /nfs/dbraw/zinc/04/05/60/171040560.db2.gz UEEAELIWPMHPQB-SECBINFHSA-N 1 1 151.184 1.800 40 0 ADABMO COc1ccccc1CNCCC[NH3+] 34174040 171054130 /nfs/dbraw/zinc/05/41/30/171054130.db2.gz IRKRYKYYQONACD-UHFFFAOYSA-N 1 1 194.278 1.134 40 0 ADABMO COc1ccccc1C[N@@H+](C)CCO 34412891 171055159 /nfs/dbraw/zinc/05/51/59/171055159.db2.gz IRCVWAUYLSQYCW-UHFFFAOYSA-N 1 1 195.262 1.119 40 0 ADABMO CCCCCCOC(=O)C[NH3+] 35193833 171058509 /nfs/dbraw/zinc/05/85/09/171058509.db2.gz LNRLFKGMWKRKEJ-UHFFFAOYSA-N 1 1 159.229 1.069 40 0 ADABMO [NH3+]CC(F)(F)c1ccc(Cl)cn1 35570152 171059019 /nfs/dbraw/zinc/05/90/19/171059019.db2.gz DDWZLKUNZRDCKA-UHFFFAOYSA-N 1 1 192.596 1.786 40 0 ADABMO Cc1ccccc1[C@@H]([NH3+])c1ncccn1 37467268 171064569 /nfs/dbraw/zinc/06/45/69/171064569.db2.gz WEYRHYYYSGKOKY-LLVKDONJSA-N 1 1 199.257 1.833 40 0 ADABMO Cc1ccccc1[C@H]([NH3+])c1ncccn1 37467266 171064808 /nfs/dbraw/zinc/06/48/08/171064808.db2.gz WEYRHYYYSGKOKY-NSHDSACASA-N 1 1 199.257 1.833 40 0 ADABMO N[NH+]=c1ccc(O)c2[nH]cccc1-2 38804403 171070767 /nfs/dbraw/zinc/07/07/67/171070767.db2.gz OVBMLYOBGWMNFW-UHFFFAOYSA-N 1 1 175.191 1.226 40 0 ADABMO CC(C)c1cn2c(n1)C[NH2+]CC2 39104010 171074760 /nfs/dbraw/zinc/07/47/60/171074760.db2.gz FSWUBMHGSRAQIY-UHFFFAOYSA-N 1 1 165.240 1.110 40 0 ADABMO COC(=O)c1c(C)cc(C)[nH+]c1N 39285119 171078293 /nfs/dbraw/zinc/07/82/93/171078293.db2.gz ASIWSQTWBJVLSI-UHFFFAOYSA-N 1 1 180.207 1.067 40 0 ADABMO c1ccc(CC2=[NH+]C2)cc1 40448340 171081108 /nfs/dbraw/zinc/08/11/08/171081108.db2.gz DAXFOHGTBYBVLJ-UHFFFAOYSA-N 1 1 131.178 1.684 40 0 ADABMO COC1=CC2=[NH+]CC[C@H]2CC1 39212464 171084800 /nfs/dbraw/zinc/08/48/00/171084800.db2.gz BLXSQPBEXCQPGU-SSDOTTSWSA-N 1 1 151.209 1.771 40 0 ADABMO NCC1(C[NH+]2CCCCC2)CC1 49804927 171094912 /nfs/dbraw/zinc/09/49/12/171094912.db2.gz SRTQLSPNXFTXFO-UHFFFAOYSA-N 1 1 168.284 1.211 40 0 ADABMO NCC1(C[NH+]2CCCC2)CCC1 58082644 171100656 /nfs/dbraw/zinc/10/06/56/171100656.db2.gz CQWABHMJKSTFFW-UHFFFAOYSA-N 1 1 168.284 1.211 40 0 ADABMO 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PGNWWDAIQJJZGB-JTQLQIEISA-N 1 1 192.262 1.944 40 0 ADABMO S=c1ccc(C2=[NH+]CCC2)c[nH]1 72216982 171110262 /nfs/dbraw/zinc/11/02/62/171110262.db2.gz YJNILKPTCFDCRW-UHFFFAOYSA-N 1 1 178.260 1.953 40 0 ADABMO C[N@H+]1CCCC[C@@H]1c1ccc[nH]c1=O 72212320 171110292 /nfs/dbraw/zinc/11/02/92/171110292.db2.gz PGNWWDAIQJJZGB-SNVBAGLBSA-N 1 1 192.262 1.944 40 0 ADABMO C[N@H+]1CCC[C@@H](Cc2cccnc2)C1 72381287 171111075 /nfs/dbraw/zinc/11/10/75/171111075.db2.gz ZFXALWCUDKGHGZ-LBPRGKRZSA-N 1 1 190.290 1.966 40 0 ADABMO C[N@H+]1CCC[C@@H](Cc2ncccn2)C1 72381305 171111340 /nfs/dbraw/zinc/11/13/40/171111340.db2.gz SRSWESHFPRBAIH-JTQLQIEISA-N 1 1 191.278 1.361 40 0 ADABMO Oc1ccc(C[NH+]2CCC2)c(F)c1 75629433 171114721 /nfs/dbraw/zinc/11/47/21/171114721.db2.gz YJCXTMUZMCEGEM-UHFFFAOYSA-N 1 1 181.210 1.737 40 0 ADABMO COc1ccc2c(C[NH3+])[nH]nc2c1 75884129 171115536 /nfs/dbraw/zinc/11/55/36/171115536.db2.gz MIZWOMBUJPSTPD-UHFFFAOYSA-N 1 1 177.207 1.030 40 0 ADABMO c1c[nH+]c2c(c1)NCCCN2C1CC1 87260626 171132796 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/nfs/dbraw/zinc/95/79/45/342957945.db2.gz IQNNLDGDNXBCLT-DHBOJHSNSA-N 1 1 113.204 1.487 40 0 ADABMO C[N@H+]1CCc2cc3c(cc2C1)OCO3 1703993 342960584 /nfs/dbraw/zinc/96/05/84/342960584.db2.gz XNZFFRJWTVYMBF-UHFFFAOYSA-N 1 1 191.230 1.403 40 0 ADABMO C[C@H]1COP([NH+](C)C)O1 1705220 342960608 /nfs/dbraw/zinc/96/06/08/342960608.db2.gz GAJYKMBWTSPLBJ-GXRJOMEUSA-N 1 1 149.130 1.210 40 0 ADABMO C[N@@H+]1C[C@H]2[C@H](O)[C@@H](C1)CC21CCC1 1706461 342960986 /nfs/dbraw/zinc/96/09/86/342960986.db2.gz FINKEIVAEZEAED-KXUCPTDWSA-N 1 1 181.279 1.099 40 0 ADABMO C[N@H+]1CC[C@@](CO)(c2ccccc2)C1 1717958 342961988 /nfs/dbraw/zinc/96/19/88/342961988.db2.gz PALBVDPNNMHROC-GFCCVEGCSA-N 1 1 191.274 1.252 40 0 ADABMO C[N@H+]1CCc2ccc(O)cc2C1 1727028 342962806 /nfs/dbraw/zinc/96/28/06/342962806.db2.gz ZGSNCXKJBYAIOL-UHFFFAOYSA-N 1 1 163.220 1.380 40 0 ADABMO C[C@H]1C[N@@H+](CCO)C(C)(C)C1 2042078 342968969 /nfs/dbraw/zinc/96/89/69/342968969.db2.gz KAOXQIWIHBJCRA-MRVPVSSYSA-N 1 1 157.257 1.099 40 0 ADABMO CCCC[N@@H+](C)C[C@H](C)O 2041883 342969062 /nfs/dbraw/zinc/96/90/62/342969062.db2.gz XWGCFIRSVPQIEJ-QMMMGPOBSA-N 1 1 145.246 1.099 40 0 ADABMO CCc1nc(C)c(C(=S)S)[nH]1 2559875 342976669 /nfs/dbraw/zinc/97/66/69/342976669.db2.gz WQKQGRXNHYXVAH-UHFFFAOYSA-N 1 1 186.305 1.886 40 0 ADABMO Cc1cc2c(c(C)c1O)CC[N@H+](C)C2 3847401 342984880 /nfs/dbraw/zinc/98/48/80/342984880.db2.gz HRIJUIVWWWFVTR-UHFFFAOYSA-N 1 1 191.274 1.997 40 0 ADABMO CC(C)[N@H+]1[C@H]2CC[C@@H]1CC(O)C2 4100369 342987517 /nfs/dbraw/zinc/98/75/17/342987517.db2.gz YYDQYSQZIUSKFN-ULKQDVFKSA-N 1 1 169.268 1.383 40 0 ADABMO CC[C@@]1(O)C[C@@H](C)[N@@H+](C)C[C@@H]1C 4141684 342988002 /nfs/dbraw/zinc/98/80/02/342988002.db2.gz XEOCATJPKSQIPI-IVZWLZJFSA-N 1 1 171.284 1.488 40 0 ADABMO CC[C@H]1C[N@H+]1CCCCN1C[C@H]1CC 4742131 342994402 /nfs/dbraw/zinc/99/44/02/342994402.db2.gz YQKOVEOSEKXNKB-VTXSZYRJSA-N 1 1 196.338 1.955 40 0 ADABMO CC[C@H]1C[N@@H+]1CCCCN1C[C@H]1CC 4742131 342994403 /nfs/dbraw/zinc/99/44/03/342994403.db2.gz 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1 153.181 1.154 40 0 ADABMO C[C@]12CCCC[N@H+]1CCC[C@@H]2CO 5677713 343006243 /nfs/dbraw/zinc/00/62/43/343006243.db2.gz WVDUAOYJLFVEMW-GHMZBOCLSA-N 1 1 183.295 1.633 40 0 ADABMO C[C@@]12CCCC[N@H+]1CCC[C@@H]2CO 5677134 343006328 /nfs/dbraw/zinc/00/63/28/343006328.db2.gz WVDUAOYJLFVEMW-MNOVXSKESA-N 1 1 183.295 1.633 40 0 ADABMO CCCCOC(=O)[C@@H]([NH3+])CC(C)C 5973665 343010651 /nfs/dbraw/zinc/01/06/51/343010651.db2.gz HYPLQEHLQMSBKE-VIFPVBQESA-N 1 1 187.283 1.703 40 0 ADABMO Cc1ccc2nc(NC(N)=[NH2+])oc2c1 6206732 343013054 /nfs/dbraw/zinc/01/30/54/343013054.db2.gz AJBXWRQMAXTBMJ-UHFFFAOYSA-N 1 1 190.206 1.442 40 0 ADABMO C[N@@H+]1[C@@H](O)CC[C@H]1c1cccnc1 6228419 343013074 /nfs/dbraw/zinc/01/30/74/343013074.db2.gz OTHOSUVCRYJGFQ-UWVGGRQHSA-N 1 1 178.235 1.167 40 0 ADABMO C[N@H+]1[C@@H](O)CC[C@H]1c1cccnc1 6228419 343013077 /nfs/dbraw/zinc/01/30/77/343013077.db2.gz OTHOSUVCRYJGFQ-UWVGGRQHSA-N 1 1 178.235 1.167 40 0 ADABMO C[N@@H+]1[C@@H](O)CC[C@@H]1c1cccnc1 6228429 343013360 /nfs/dbraw/zinc/01/33/60/343013360.db2.gz OTHOSUVCRYJGFQ-ZJUUUORDSA-N 1 1 178.235 1.167 40 0 ADABMO C[N@H+]1[C@@H](O)CC[C@@H]1c1cccnc1 6228429 343013363 /nfs/dbraw/zinc/01/33/63/343013363.db2.gz OTHOSUVCRYJGFQ-ZJUUUORDSA-N 1 1 178.235 1.167 40 0 ADABMO C[N@H+]1CCC[C@H]1c1ccc(=O)[nH]c1 8576195 343018714 /nfs/dbraw/zinc/01/87/14/343018714.db2.gz ATRCOGLZUCICIV-VIFPVBQESA-N 1 1 178.235 1.554 40 0 in-vitro ADABMO C[N@H+]1CCC[C@@H]1c1ccc(=O)[nH]c1 8622520 343019094 /nfs/dbraw/zinc/01/90/94/343019094.db2.gz ATRCOGLZUCICIV-SECBINFHSA-N 1 1 178.235 1.554 40 0 in-vitro ADABMO C[C@H]([NH3+])c1nc(-c2ccco2)no1 8729354 343020607 /nfs/dbraw/zinc/02/06/07/343020607.db2.gz WAUQXCIZYVXBGA-YFKPBYRVSA-N 1 1 179.179 1.349 40 0 ADABMO Cc1ccnc(NCCC[NH3+])c1 10381468 343022154 /nfs/dbraw/zinc/02/21/54/343022154.db2.gz AECVAARGMKOYMI-UHFFFAOYSA-N 1 1 165.240 1.151 40 0 ADABMO Cc1ccc2[nH+]c(N)nc(N)c2c1 12343992 343028644 /nfs/dbraw/zinc/02/86/44/343028644.db2.gz LSNYLNXZYSKOGM-UHFFFAOYSA-N 1 1 174.207 1.103 40 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BIRWLKDFVCWXID-UHFFFAOYSA-N 1 1 161.208 1.629 40 0 ADABMO C[N@H+]1CCC[C@@H]1c1ccncc1 13512918 343035746 /nfs/dbraw/zinc/03/57/46/343035746.db2.gz DMRUVRQCQAKJTQ-SNVBAGLBSA-N 1 1 162.236 1.848 40 0 ADABMO CCCC[C@@H]([NH3+])C(=O)OCC 13999112 343038428 /nfs/dbraw/zinc/03/84/28/343038428.db2.gz NOLURLQNLRYBJS-SSDOTTSWSA-N 1 1 159.229 1.067 40 0 ADABMO C[NH+](C)CC(=O)Nc1ccc(F)cc1 14218160 343038727 /nfs/dbraw/zinc/03/87/27/343038727.db2.gz IETHJQWNEKHFTG-UHFFFAOYSA-N 1 1 196.225 1.326 40 0 ADABMO C[NH+](C)CC(=O)Nc1ccccc1F 14218163 343038841 /nfs/dbraw/zinc/03/88/41/343038841.db2.gz QMAVSCLTDGILGK-UHFFFAOYSA-N 1 1 196.225 1.326 40 0 ADABMO C[N@@H+](CCC(N)=O)C1CCCCC1 15081022 343041370 /nfs/dbraw/zinc/04/13/70/343041370.db2.gz IVXKBPQIOHZKMW-UHFFFAOYSA-N 1 1 184.283 1.126 40 0 ADABMO C[NH2+]CCCNCc1ccccc1C 16362699 343043693 /nfs/dbraw/zinc/04/36/93/343043693.db2.gz VXOQFMBBGGMWIE-UHFFFAOYSA-N 1 1 192.306 1.694 40 0 ADABMO C[NH2+]CCCNCc1sccc1C 16363164 343043799 /nfs/dbraw/zinc/04/37/99/343043799.db2.gz KZQIWMKZWSURAE-UHFFFAOYSA-N 1 1 198.335 1.756 40 0 ADABMO Cc1ccc(NC(=O)C[NH+](C)C)cc1 16957832 343045148 /nfs/dbraw/zinc/04/51/48/343045148.db2.gz NACXNJNREQIDGE-UHFFFAOYSA-N 1 1 192.262 1.495 40 0 ADABMO CCCC[C@@H]1C[NH+]=C(OCC)N1 16941170 343045236 /nfs/dbraw/zinc/04/52/36/343045236.db2.gz BHKJNDJOFPMQKM-MRVPVSSYSA-N 1 1 170.256 1.541 40 0 ADABMO CC(C)[N@H+]1COCO[C@@H]2CCC[C@@H]21 17140735 343046006 /nfs/dbraw/zinc/04/60/06/343046006.db2.gz XQLWGNBBUDFALE-VHSXEESVSA-N 1 1 185.267 1.580 40 0 ADABMO CCCC[C@H]1C[NH+]=C(OCC)N1 17141370 343046016 /nfs/dbraw/zinc/04/60/16/343046016.db2.gz BHKJNDJOFPMQKM-QMMMGPOBSA-N 1 1 170.256 1.541 40 0 ADABMO CCCCC[C@@H]1C[NH2+]CCN1 19369380 343053201 /nfs/dbraw/zinc/05/32/01/343053201.db2.gz WLXHHSGICQMPRB-SECBINFHSA-N 1 1 156.273 1.128 40 0 ADABMO CC[C@](N)(C[NH3+])c1ccccc1 19369239 343053293 /nfs/dbraw/zinc/05/32/93/343053293.db2.gz CBBWBITZUIWDJB-JTQLQIEISA-N 1 1 164.252 1.209 40 0 ADABMO CC[C@@](N)(C[NH3+])c1ccccc1 19369237 343053508 /nfs/dbraw/zinc/05/35/08/343053508.db2.gz CBBWBITZUIWDJB-SNVBAGLBSA-N 1 1 164.252 1.209 40 0 ADABMO C[N@@H+]1CCC[C@@H]1CN1CCCC1 19364845 343053513 /nfs/dbraw/zinc/05/35/13/343053513.db2.gz QXYPUAXZYCLIJM-SNVBAGLBSA-N 1 1 168.284 1.176 40 0 ADABMO C[N@H+]1CCC[C@@H]1CN1CCCC1 19364845 343053515 /nfs/dbraw/zinc/05/35/15/343053515.db2.gz QXYPUAXZYCLIJM-SNVBAGLBSA-N 1 1 168.284 1.176 40 0 ADABMO CCCCC[C@H]1C[NH2+]CCN1 19366072 343053533 /nfs/dbraw/zinc/05/35/33/343053533.db2.gz WLXHHSGICQMPRB-VIFPVBQESA-N 1 1 156.273 1.128 40 0 ADABMO CCCCC[N@@H+]1CCCNCC1 19392500 343053842 /nfs/dbraw/zinc/05/38/42/343053842.db2.gz VORLICZMSYQOIA-UHFFFAOYSA-N 1 1 170.300 1.472 40 0 ADABMO CCCCC[N@H+]1CCCNCC1 19392500 343053845 /nfs/dbraw/zinc/05/38/45/343053845.db2.gz VORLICZMSYQOIA-UHFFFAOYSA-N 1 1 170.300 1.472 40 0 ADABMO CCCCCN1CCC[NH2+]CC1 19392500 343053848 /nfs/dbraw/zinc/05/38/48/343053848.db2.gz VORLICZMSYQOIA-UHFFFAOYSA-N 1 1 170.300 1.472 40 0 ADABMO CN(C)[C@H](CC[NH3+])c1ccc(F)cc1 19673435 343057892 /nfs/dbraw/zinc/05/78/92/343057892.db2.gz KYJGVXJLABSIRA-LLVKDONJSA-N 1 1 196.269 1.777 40 0 ADABMO C[NH+](C)[C@@H](CN)Cc1ccccc1 19803025 343060973 /nfs/dbraw/zinc/06/09/73/343060973.db2.gz UNKNAPRNXOMOJQ-LLVKDONJSA-N 1 1 178.279 1.118 40 0 in-vitro ADABMO CN(CCC[NH3+])CCc1ccccc1 19834700 343062079 /nfs/dbraw/zinc/06/20/79/343062079.db2.gz QKEGNHZYISEFPA-UHFFFAOYSA-N 1 1 192.306 1.510 40 0 ADABMO CC[C@H](C)[N@H+]1CCCNCC1 20217254 343069343 /nfs/dbraw/zinc/06/93/43/343069343.db2.gz FIKBQAGYCBMCAW-VIFPVBQESA-N 1 1 156.273 1.080 40 0 ADABMO CC[C@H](C)N1CCC[NH2+]CC1 20217254 343069344 /nfs/dbraw/zinc/06/93/44/343069344.db2.gz FIKBQAGYCBMCAW-VIFPVBQESA-N 1 1 156.273 1.080 40 0 ADABMO C[C@H]([NH3+])CN1CCCCCCC1 20265629 343070487 /nfs/dbraw/zinc/07/04/87/343070487.db2.gz OMZSJNSCEFMMNJ-JTQLQIEISA-N 1 1 170.300 1.600 40 0 ADABMO CN(C)CC[C@H]([NH3+])c1ccc(F)cc1 20273966 343070658 /nfs/dbraw/zinc/07/06/58/343070658.db2.gz JWUZFHYLKAZQPJ-NSHDSACASA-N 1 1 196.269 1.777 40 0 in-vitro ADABMO CN(C)CC[C@@H]([NH3+])c1ccc(F)cc1 20273965 343070783 /nfs/dbraw/zinc/07/07/83/343070783.db2.gz JWUZFHYLKAZQPJ-LLVKDONJSA-N 1 1 196.269 1.777 40 0 in-vitro ADABMO CCCCCCN1CCC[NH2+]CC1 20519686 343073904 /nfs/dbraw/zinc/07/39/04/343073904.db2.gz CLEJIWBZBJQLRW-UHFFFAOYSA-N 1 1 184.327 1.862 40 0 ADABMO C[C@H]1C[N@H+](C2CCCCC2)CCN1 22028357 343077658 /nfs/dbraw/zinc/07/76/58/343077658.db2.gz NZVWAQIJRNKNOB-JTQLQIEISA-N 1 1 182.311 1.613 40 0 in-vitro ADABMO CC1(C)[C@H]2CC[C@]1(C)[C@H](N)[C@@H]2[NH3+] 22029304 343077564 /nfs/dbraw/zinc/07/75/64/343077564.db2.gz JDSTZCGXMYNMOI-OKJYPTKPSA-N 1 1 168.284 1.097 40 0 ADABMO C[C@H]1CNCC[N@H+]1C1CCCCC1 22028370 343077613 /nfs/dbraw/zinc/07/76/13/343077613.db2.gz IINAXHUSBGJNTC-JTQLQIEISA-N 1 1 182.311 1.613 40 0 in-vitro ADABMO C[C@H]1C[NH2+]CCN1C1CCCCC1 22028370 343077614 /nfs/dbraw/zinc/07/76/14/343077614.db2.gz IINAXHUSBGJNTC-JTQLQIEISA-N 1 1 182.311 1.613 40 0 in-vitro ADABMO CCCCN1CCC[C@@H]1C[NH2+]C 22073389 343078310 /nfs/dbraw/zinc/07/83/10/343078310.db2.gz UWATVEGICLAEKE-SNVBAGLBSA-N 1 1 170.300 1.470 40 0 ADABMO CCCCN1CCC[C@H]1C[NH2+]C 22073391 343078367 /nfs/dbraw/zinc/07/83/67/343078367.db2.gz UWATVEGICLAEKE-JTQLQIEISA-N 1 1 170.300 1.470 40 0 ADABMO Cc1cc([NH+](C)C)c(C)cc1N 22121890 343078788 /nfs/dbraw/zinc/07/87/88/343078788.db2.gz BJWIFJFLGNTPTO-UHFFFAOYSA-N 1 1 164.252 1.952 40 0 ADABMO CC[C@H](C(=O)OC)[N@H+]1CCC[C@@H](C)C1 22123184 343079265 /nfs/dbraw/zinc/07/92/65/343079265.db2.gz IWMBTNCPWCTFMF-NXEZZACHSA-N 1 1 199.294 1.670 40 0 ADABMO CC[C@H](C(=O)OC)[N@H+]1CCCC[C@@H]1C 22123176 343079396 /nfs/dbraw/zinc/07/93/96/343079396.db2.gz GVYZNXQWLOUPDX-VHSXEESVSA-N 1 1 199.294 1.812 40 0 ADABMO C[N@@H+]1CCC[C@H]1CN1CCCC1 22859184 343082348 /nfs/dbraw/zinc/08/23/48/343082348.db2.gz QXYPUAXZYCLIJM-JTQLQIEISA-N 1 1 168.284 1.176 40 0 ADABMO C[N@H+]1CCC[C@H]1CN1CCCC1 22859184 343082350 /nfs/dbraw/zinc/08/23/50/343082350.db2.gz QXYPUAXZYCLIJM-JTQLQIEISA-N 1 1 168.284 1.176 40 0 ADABMO CC1(C)[C@H]2CC[C@]1(C)[C@@H](N)[C@@H]2[NH3+] 22924143 343082722 /nfs/dbraw/zinc/08/27/22/343082722.db2.gz JDSTZCGXMYNMOI-PYHGXSLLSA-N 1 1 168.284 1.097 40 0 ADABMO CC(C)[N@H+]1[C@@H](C)CNC[C@H]1C 22910958 343082735 /nfs/dbraw/zinc/08/27/35/343082735.db2.gz MZNKZMVNGQSWIW-DTORHVGOSA-N 1 1 156.273 1.077 40 0 ADABMO CC(C)N1[C@@H](C)C[NH2+]C[C@H]1C 22910958 343082736 /nfs/dbraw/zinc/08/27/36/343082736.db2.gz MZNKZMVNGQSWIW-DTORHVGOSA-N 1 1 156.273 1.077 40 0 ADABMO CC1CCN([C@H]2CCC[C@@H]2[NH3+])CC1 23070351 343083335 /nfs/dbraw/zinc/08/33/35/343083335.db2.gz VKOKPRZNOQRUDZ-QWRGUYRKSA-N 1 1 182.311 1.598 40 0 ADABMO CC1CCN([C@@H]2CCC[C@@H]2[NH3+])CC1 23070350 343083499 /nfs/dbraw/zinc/08/34/99/343083499.db2.gz VKOKPRZNOQRUDZ-WDEREUQCSA-N 1 1 182.311 1.598 40 0 ADABMO CC1CCN([C@@H]2CCC[C@H]2[NH3+])CC1 23070353 343083555 /nfs/dbraw/zinc/08/35/55/343083555.db2.gz VKOKPRZNOQRUDZ-GHMZBOCLSA-N 1 1 182.311 1.598 40 0 ADABMO CC1CCN([C@H]2CCC[C@H]2[NH3+])CC1 23070354 343083592 /nfs/dbraw/zinc/08/35/92/343083592.db2.gz VKOKPRZNOQRUDZ-MNOVXSKESA-N 1 1 182.311 1.598 40 0 ADABMO Cc1[nH+]ccc2c1OCCO2 24626540 343086586 /nfs/dbraw/zinc/08/65/86/343086586.db2.gz PQZFPODRTNPUEM-UHFFFAOYSA-N 1 1 151.165 1.161 40 0 ADABMO Cc1cc(C(F)(F)F)cc(N)[nH+]1 26506578 343088646 /nfs/dbraw/zinc/08/86/46/343088646.db2.gz LCSAFGRUAPRSPW-UHFFFAOYSA-N 1 1 176.141 1.991 40 0 in-vitro ADABMO Cc1noc(C[NH3+])c1Br 26506459 343088701 /nfs/dbraw/zinc/08/87/01/343088701.db2.gz ZUFBGGKHKJFIQQ-UHFFFAOYSA-N 1 1 191.028 1.204 40 0 ADABMO CC[C@@H]1OCC[N@H+]1CC 31638392 343093840 /nfs/dbraw/zinc/09/38/40/343093840.db2.gz NDGHTXXKUMVKFI-ZETCQYMHSA-N 1 1 129.203 1.075 40 0 ADABMO CC[C@H]1OCC[N@@H+]1C(C)C 31638402 343093829 /nfs/dbraw/zinc/09/38/29/343093829.db2.gz ZTZCQKQDVOHJEH-MRVPVSSYSA-N 1 1 143.230 1.463 40 0 ADABMO CC[C@H]1OCC[N@H+]1C(C)C 31638402 343093830 /nfs/dbraw/zinc/09/38/30/343093830.db2.gz ZTZCQKQDVOHJEH-MRVPVSSYSA-N 1 1 143.230 1.463 40 0 ADABMO CC[C@@H]1OCC[N@@H+]1CC 31638392 343093838 /nfs/dbraw/zinc/09/38/38/343093838.db2.gz NDGHTXXKUMVKFI-ZETCQYMHSA-N 1 1 129.203 1.075 40 0 ADABMO CC[C@H]1OCC[N@@H+]1CC 31638394 343093896 /nfs/dbraw/zinc/09/38/96/343093896.db2.gz NDGHTXXKUMVKFI-SSDOTTSWSA-N 1 1 129.203 1.075 40 0 ADABMO CC[C@H]1OCC[N@H+]1CC 31638394 343093897 /nfs/dbraw/zinc/09/38/97/343093897.db2.gz NDGHTXXKUMVKFI-SSDOTTSWSA-N 1 1 129.203 1.075 40 0 ADABMO CC(C)[N@@H+]1COCO[C@H]2CCC[C@@H]21 31771849 343094222 /nfs/dbraw/zinc/09/42/22/343094222.db2.gz XQLWGNBBUDFALE-UWVGGRQHSA-N 1 1 185.267 1.580 40 0 ADABMO CC(C)[N@H+]1COCO[C@H]2CCC[C@@H]21 31771849 343094223 /nfs/dbraw/zinc/09/42/23/343094223.db2.gz XQLWGNBBUDFALE-UWVGGRQHSA-N 1 1 185.267 1.580 40 0 ADABMO C[N@H+]1CCc2cc(N)sc2C1 31861647 343094407 /nfs/dbraw/zinc/09/44/07/343094407.db2.gz MJKBKIXBDBTREB-UHFFFAOYSA-N 1 1 168.265 1.318 40 0 ADABMO CCCCSC[C@H]([NH3+])C(=O)OC 31948134 343094720 /nfs/dbraw/zinc/09/47/20/343094720.db2.gz VONJFYNRSVQHJH-ZETCQYMHSA-N 1 1 191.296 1.020 40 0 ADABMO CCCCSC[C@@H]([NH3+])C(=O)OC 31948132 343094784 /nfs/dbraw/zinc/09/47/84/343094784.db2.gz VONJFYNRSVQHJH-SSDOTTSWSA-N 1 1 191.296 1.020 40 0 ADABMO CCC[N@H+]1C[C@@H]2CC[C@H](C1)C2O 32629119 343103126 /nfs/dbraw/zinc/10/31/26/343103126.db2.gz CYCQSJNMNUERLZ-ULKQDVFKSA-N 1 1 169.268 1.099 40 0 ADABMO CCC[N@H+]1C[C@@H]2CC[C@H](C1)C2=O 32629122 343103147 /nfs/dbraw/zinc/10/31/47/343103147.db2.gz OWVPKAYXJLCICH-DTORHVGOSA-N 1 1 167.252 1.307 40 0 ADABMO CC(C)[N@H+]1C[C@@H]2CC[C@H](C1)C2=O 32629114 343103199 /nfs/dbraw/zinc/10/31/99/343103199.db2.gz PKRSHJSQEQZFSE-DTORHVGOSA-N 1 1 167.252 1.306 40 0 ADABMO CC(C)[N@H+]1C[C@@H]2CC[C@H](C1)C2O 32629112 343103230 /nfs/dbraw/zinc/10/32/30/343103230.db2.gz ATWYZKIOJNYWNJ-ULKQDVFKSA-N 1 1 169.268 1.098 40 0 ADABMO C[N@H+]1CCC[C@@H](c2ccccn2)C1 33608777 343105866 /nfs/dbraw/zinc/10/58/66/343105866.db2.gz QSRDMJLZGFNRPM-SNVBAGLBSA-N 1 1 176.263 1.891 40 0 ADABMO C[N@@H+](CCO)Cc1cccc(F)c1 33995016 343108940 /nfs/dbraw/zinc/10/89/40/343108940.db2.gz QCLVWJDMUDVXCM-UHFFFAOYSA-N 1 1 183.226 1.250 40 0 ADABMO C[N@H+]1CCC[C@@H]1c1cnccn1 34111781 343110959 /nfs/dbraw/zinc/11/09/59/343110959.db2.gz ADPINJKHIAKNBO-SECBINFHSA-N 1 1 163.224 1.243 40 0 ADABMO Cc1ccc(C[NH+]2CC(O)C2)cc1 34161150 343112233 /nfs/dbraw/zinc/11/22/33/343112233.db2.gz ZQCMTMCYTJIOBQ-UHFFFAOYSA-N 1 1 177.247 1.172 40 0 ADABMO CCCCCC[C@H]([NH3+])C(=O)OCC 34226487 343114019 /nfs/dbraw/zinc/11/40/19/343114019.db2.gz ZEHNMJDUJDPHAH-VIFPVBQESA-N 1 1 187.283 1.847 40 0 ADABMO Cc1ccc(C(=O)C[NH3+])c(C)c1 34349690 343117132 /nfs/dbraw/zinc/11/71/32/343117132.db2.gz HJFCPKPVNQXSCV-UHFFFAOYSA-N 1 1 163.220 1.445 40 0 ADABMO C[C@H]1CC(=O)C[C@@H](C)[N@H+]1C 34598974 343123264 /nfs/dbraw/zinc/12/32/64/343123264.db2.gz YHUNCTAOWLYFHG-KNVOCYPGSA-N 1 1 141.214 1.058 40 0 ADABMO C[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1O 34770635 343124994 /nfs/dbraw/zinc/12/49/94/343124994.db2.gz NTDFIGIMQABQLD-JQWIXIFHSA-N 1 1 191.274 1.499 40 0 in-vitro ADABMO Cc1cc([C@H]([NH3+])CN)ccc1F 34781585 343125046 /nfs/dbraw/zinc/12/50/46/343125046.db2.gz XCDGHQZAQIVSRD-SECBINFHSA-N 1 1 168.215 1.093 40 0 ADABMO Cc1cc([C@@H]([NH3+])CN)ccc1F 34781587 343125132 /nfs/dbraw/zinc/12/51/32/343125132.db2.gz XCDGHQZAQIVSRD-VIFPVBQESA-N 1 1 168.215 1.093 40 0 ADABMO CC[C@@H]1CCC[N@@H+](CCN)C1 36169010 343141168 /nfs/dbraw/zinc/14/11/68/343141168.db2.gz VUOPYJZWNIBDDE-SECBINFHSA-N 1 1 156.273 1.067 40 0 in-vitro ADABMO Cc1ccc(C[N@@H+](C)CCO)cc1 35116461 343128397 /nfs/dbraw/zinc/12/83/97/343128397.db2.gz JKDITVMIGDEGFA-UHFFFAOYSA-N 1 1 179.263 1.419 40 0 ADABMO CCC[C@H]([NH3+])CN(C)CCC 36873640 343152112 /nfs/dbraw/zinc/15/21/12/343152112.db2.gz WICPOHPFDNYVPG-VIFPVBQESA-N 1 1 158.289 1.456 40 0 ADABMO CN1CC[C@H](C[NH3+])[C@H]1c1cccnc1 35308308 343131768 /nfs/dbraw/zinc/13/17/68/343131768.db2.gz IUMCSWXAFXSTAI-KOLCDFICSA-N 1 1 191.278 1.033 40 0 ADABMO CC(C)c1ccc([C@H]([NH3+])CN)cc1 35677100 343136525 /nfs/dbraw/zinc/13/65/25/343136525.db2.gz HXPNABRPCXFBBN-LLVKDONJSA-N 1 1 178.279 1.769 40 0 ADABMO CC(C)c1ccc([C@@H]([NH3+])CN)cc1 35677101 343136564 /nfs/dbraw/zinc/13/65/64/343136564.db2.gz HXPNABRPCXFBBN-NSHDSACASA-N 1 1 178.279 1.769 40 0 ADABMO CCc1ccc([C@H]([NH3+])CN)cc1 35677068 343136770 /nfs/dbraw/zinc/13/67/70/343136770.db2.gz TVIRYCQOSWAKEM-SNVBAGLBSA-N 1 1 164.252 1.208 40 0 ADABMO C[C@H]([NH3+])CCN(C)Cc1ccccc1 35717305 343137018 /nfs/dbraw/zinc/13/70/18/343137018.db2.gz FNLTZOAXHYFOBJ-NSHDSACASA-N 1 1 192.306 1.856 40 0 ADABMO C[N@@H+](CCO)Cc1ccsc1 35719658 343137326 /nfs/dbraw/zinc/13/73/26/343137326.db2.gz BNCJZBJNFOCJPH-UHFFFAOYSA-N 1 1 171.265 1.172 40 0 ADABMO NCC[N@@H+]1C[C@H]2CCC[C@H](C2)C1 36067494 343140531 /nfs/dbraw/zinc/14/05/31/343140531.db2.gz KPDHTUKIBOXPDD-AOOOYVTPSA-N 1 1 168.284 1.067 40 0 ADABMO NCC[N@H+]1C[C@H]2CCC[C@H](C2)C1 36067494 343140534 /nfs/dbraw/zinc/14/05/34/343140534.db2.gz KPDHTUKIBOXPDD-AOOOYVTPSA-N 1 1 168.284 1.067 40 0 ADABMO CC[C@H]1CCC[N@@H+](CCN)C1 36169011 343141121 /nfs/dbraw/zinc/14/11/21/343141121.db2.gz VUOPYJZWNIBDDE-VIFPVBQESA-N 1 1 156.273 1.067 40 0 in-vitro ADABMO CC[C@H]1CCCN(CC[NH3+])C1 36169011 343141123 /nfs/dbraw/zinc/14/11/23/343141123.db2.gz VUOPYJZWNIBDDE-VIFPVBQESA-N 1 1 156.273 1.067 40 0 in-vitro ADABMO CC[C@@H]1CCCN(CC[NH3+])C1 36169010 343141170 /nfs/dbraw/zinc/14/11/70/343141170.db2.gz VUOPYJZWNIBDDE-SECBINFHSA-N 1 1 156.273 1.067 40 0 in-vitro ADABMO COC(=O)CC[N@@H+](C)[C@@H](C)C(C)C 36787688 343150611 /nfs/dbraw/zinc/15/06/11/343150611.db2.gz ULESMBUMNAWOOA-VIFPVBQESA-N 1 1 187.283 1.526 40 0 ADABMO COC(=O)CC[N@@H+](C)[C@H](C)C(C)C 36787687 343150762 /nfs/dbraw/zinc/15/07/62/343150762.db2.gz ULESMBUMNAWOOA-SECBINFHSA-N 1 1 187.283 1.526 40 0 ADABMO CCC[C@@H]([NH3+])CN(C)CCC 36873641 343151965 /nfs/dbraw/zinc/15/19/65/343151965.db2.gz WICPOHPFDNYVPG-SECBINFHSA-N 1 1 158.289 1.456 40 0 ADABMO CCC[C@@H]([NH3+])CN(CC)CC 36873495 343151979 /nfs/dbraw/zinc/15/19/79/343151979.db2.gz CRTUYXVAUFNNSU-SECBINFHSA-N 1 1 158.289 1.456 40 0 ADABMO CCC[C@@H](N)C[NH+](CC)CC 36873495 343151980 /nfs/dbraw/zinc/15/19/80/343151980.db2.gz CRTUYXVAUFNNSU-SECBINFHSA-N 1 1 158.289 1.456 40 0 ADABMO CCC[C@H]([NH3+])CN(CC)CC 36873494 343152251 /nfs/dbraw/zinc/15/22/51/343152251.db2.gz CRTUYXVAUFNNSU-VIFPVBQESA-N 1 1 158.289 1.456 40 0 ADABMO CCC[C@H](N)C[NH+](CC)CC 36873494 343152253 /nfs/dbraw/zinc/15/22/53/343152253.db2.gz CRTUYXVAUFNNSU-VIFPVBQESA-N 1 1 158.289 1.456 40 0 ADABMO CCCCN(C)C[C@H]([NH3+])CCC 36873536 343152292 /nfs/dbraw/zinc/15/22/92/343152292.db2.gz IVNAPMZHNNYDIN-SNVBAGLBSA-N 1 1 172.316 1.846 40 0 ADABMO CCCCN(C)C[C@@H]([NH3+])CCC 36873537 343152392 /nfs/dbraw/zinc/15/23/92/343152392.db2.gz IVNAPMZHNNYDIN-JTQLQIEISA-N 1 1 172.316 1.846 40 0 ADABMO CCCN(C)C[C@H]([NH3+])[C@@H](C)CC 37098570 343159725 /nfs/dbraw/zinc/15/97/25/343159725.db2.gz YNNRXZCAYJTLGE-UWVGGRQHSA-N 1 1 172.316 1.702 40 0 ADABMO Cc1ccc([C@H](CN)[NH+](C)C)cc1C 37179970 343161952 /nfs/dbraw/zinc/16/19/52/343161952.db2.gz RSVBFMJFRYEDRM-LBPRGKRZSA-N 1 1 192.306 1.865 40 0 ADABMO Cc1ccc([C@@H](CN)[NH+](C)C)cc1C 37179968 343162082 /nfs/dbraw/zinc/16/20/82/343162082.db2.gz RSVBFMJFRYEDRM-GFCCVEGCSA-N 1 1 192.306 1.865 40 0 ADABMO CCc1ccc(C[NH2+]CCN)cc1 37246280 343164421 /nfs/dbraw/zinc/16/44/21/343164421.db2.gz UQUSSMCVPBFWIQ-UHFFFAOYSA-N 1 1 178.279 1.297 40 0 ADABMO CCCCCC[C@H]([NH3+])C(=O)OC 37459814 343168805 /nfs/dbraw/zinc/16/88/05/343168805.db2.gz YIXVJEQKTFRTBW-QMMMGPOBSA-N 1 1 173.256 1.457 40 0 ADABMO Cc1ccc([C@@H]([NH3+])c2ncccn2)cc1 37467252 343169576 /nfs/dbraw/zinc/16/95/76/343169576.db2.gz XNBCETZTHAWQDY-LLVKDONJSA-N 1 1 199.257 1.833 40 0 ADABMO Cc1cc(NC2CC2)nc(C)[nH+]1 37498415 343171909 /nfs/dbraw/zinc/17/19/09/343171909.db2.gz LCKJMDYLGJSBBC-UHFFFAOYSA-N 1 1 163.224 1.668 40 0 ADABMO Cc1cc(NCC2CC2)nc(C)[nH+]1 37498723 343172079 /nfs/dbraw/zinc/17/20/79/343172079.db2.gz CBVKHDYVOHHHCW-UHFFFAOYSA-N 1 1 177.251 1.915 40 0 ADABMO Cc1[nH+]ccn1[C@H]1CCCC[C@@H]1O 37694418 343175603 /nfs/dbraw/zinc/17/56/03/343175603.db2.gz IUMNJFILAPMKAM-UWVGGRQHSA-N 1 1 180.251 1.668 40 0 ADABMO Cc1[nH+]ccn1[C@@H]1CCCC[C@@H]1O 37694417 343175797 /nfs/dbraw/zinc/17/57/97/343175797.db2.gz IUMNJFILAPMKAM-ZJUUUORDSA-N 1 1 180.251 1.668 40 0 ADABMO Cc1[nH+]ccn1[C@H]1CCCC[C@H]1O 37694420 343175888 /nfs/dbraw/zinc/17/58/88/343175888.db2.gz IUMNJFILAPMKAM-VHSXEESVSA-N 1 1 180.251 1.668 40 0 ADABMO Cc1[nH+]ccn1[C@@H]1CCCC[C@H]1O 37694419 343175985 /nfs/dbraw/zinc/17/59/85/343175985.db2.gz IUMNJFILAPMKAM-NXEZZACHSA-N 1 1 180.251 1.668 40 0 ADABMO Cc1ccc(C[NH2+]CCN)s1 37712622 343176297 /nfs/dbraw/zinc/17/62/97/343176297.db2.gz AMGDTEYUXPRHFW-UHFFFAOYSA-N 1 1 170.281 1.105 40 0 ADABMO Cc1ccsc1C[NH2+]CCN 37712315 343176398 /nfs/dbraw/zinc/17/63/98/343176398.db2.gz QKXGGNNYHHPBDG-UHFFFAOYSA-N 1 1 170.281 1.105 40 0 ADABMO CCC(CC)[N@H+]1CCCNCC1 38086964 343184495 /nfs/dbraw/zinc/18/44/95/343184495.db2.gz LXCKXJVCVQOCFN-UHFFFAOYSA-N 1 1 170.300 1.470 40 0 ADABMO C[NH2+]C1C[C@@H]2CCC[C@H](C1)N2C 38339182 343187293 /nfs/dbraw/zinc/18/72/93/343187293.db2.gz PHJLVSUDZVBSFQ-PBINXNQUSA-N 1 1 168.284 1.221 40 0 ADABMO COC(=O)[C@]1([NH3+])CC12CCCCC2 38810447 343191137 /nfs/dbraw/zinc/19/11/37/343191137.db2.gz XZCKEGBTWCATGN-SNVBAGLBSA-N 1 1 183.251 1.211 40 0 ADABMO Cc1ccc2c(N)cn[nH+]c2c1 39017379 343193087 /nfs/dbraw/zinc/19/30/87/343193087.db2.gz CRVHOOJFNZLFMO-UHFFFAOYSA-N 1 1 159.192 1.520 40 0 ADABMO CC(C)c1c[nH+]cn1C 39073754 343196251 /nfs/dbraw/zinc/19/62/51/343196251.db2.gz DBRBLARAXMEJES-UHFFFAOYSA-N 1 1 124.187 1.544 40 0 ADABMO CC[C@H](C)[N@H+]1CCN[C@H](C)C1 39113528 343199909 /nfs/dbraw/zinc/19/99/09/343199909.db2.gz GTRVUQXTTDDQGF-BDAKNGLRSA-N 1 1 156.273 1.079 40 0 ADABMO CC[C@H](C)N1CC[NH2+][C@H](C)C1 39113528 343199911 /nfs/dbraw/zinc/19/99/11/343199911.db2.gz GTRVUQXTTDDQGF-BDAKNGLRSA-N 1 1 156.273 1.079 40 0 ADABMO CCCCC[N@H+]1CCNC[C@@H]1C 39113769 343200264 /nfs/dbraw/zinc/20/02/64/343200264.db2.gz DIDIZEYCFFEWMB-JTQLQIEISA-N 1 1 170.300 1.470 40 0 ADABMO CCCCCN1CC[NH2+]C[C@@H]1C 39113769 343200266 /nfs/dbraw/zinc/20/02/66/343200266.db2.gz DIDIZEYCFFEWMB-JTQLQIEISA-N 1 1 170.300 1.470 40 0 ADABMO C[N@@H+]1CCN[C@H](c2cccs2)C1 39114389 343201078 /nfs/dbraw/zinc/20/10/78/343201078.db2.gz LQUMPDKIHCGDTG-QMMMGPOBSA-N 1 1 182.292 1.324 40 0 ADABMO C[N@H+]1CCN[C@H](c2cccs2)C1 39114389 343201080 /nfs/dbraw/zinc/20/10/80/343201080.db2.gz LQUMPDKIHCGDTG-QMMMGPOBSA-N 1 1 182.292 1.324 40 0 ADABMO C[N@@H+]1CCNC[C@@H]1Cc1ccccc1 39115397 343201264 /nfs/dbraw/zinc/20/12/64/343201264.db2.gz BYCJMYBUFIKCPP-LBPRGKRZSA-N 1 1 190.290 1.133 40 0 in-vitro ADABMO C[N@H+]1CCNC[C@@H]1Cc1ccccc1 39115397 343201265 /nfs/dbraw/zinc/20/12/65/343201265.db2.gz BYCJMYBUFIKCPP-LBPRGKRZSA-N 1 1 190.290 1.133 40 0 in-vitro ADABMO Cc1[nH+]c(N)[nH]c1-c1ccccc1 39236050 343207381 /nfs/dbraw/zinc/20/73/81/343207381.db2.gz YBSODXQOFIZDQZ-UHFFFAOYSA-N 1 1 173.219 1.967 40 0 ADABMO C[N@@H+]1Cc2ccccc2[C@H](O)C1 39241536 343207713 /nfs/dbraw/zinc/20/77/13/343207713.db2.gz WKXFPPWKGPJVEE-SNVBAGLBSA-N 1 1 163.220 1.165 40 0 ADABMO C[N@@H+]1Cc2ccccc2[C@@H](O)C1 39241537 343207747 /nfs/dbraw/zinc/20/77/47/343207747.db2.gz WKXFPPWKGPJVEE-JTQLQIEISA-N 1 1 163.220 1.165 40 0 ADABMO CC(=O)[C@@H]1CC[N@@H+]1Cc1ccccc1 39255265 343208731 /nfs/dbraw/zinc/20/87/31/343208731.db2.gz SWUCGXMLUDCGSF-LBPRGKRZSA-N 1 1 189.258 1.850 40 0 ADABMO CC(=O)[C@@H]1CC[N@H+]1Cc1ccccc1 39255265 343208733 /nfs/dbraw/zinc/20/87/33/343208733.db2.gz SWUCGXMLUDCGSF-LBPRGKRZSA-N 1 1 189.258 1.850 40 0 ADABMO CC(=O)[C@H]1CC[N@@H+]1Cc1ccccc1 39255266 343208845 /nfs/dbraw/zinc/20/88/45/343208845.db2.gz SWUCGXMLUDCGSF-GFCCVEGCSA-N 1 1 189.258 1.850 40 0 ADABMO CC(=O)[C@H]1CC[N@H+]1Cc1ccccc1 39255266 343208847 /nfs/dbraw/zinc/20/88/47/343208847.db2.gz SWUCGXMLUDCGSF-GFCCVEGCSA-N 1 1 189.258 1.850 40 0 ADABMO CCCCNCC[NH2+][C@H](C)CC 39712255 343213841 /nfs/dbraw/zinc/21/38/41/343213841.db2.gz FCFKNPHNRJWRRH-SNVBAGLBSA-N 1 1 172.316 1.764 40 0 ADABMO CCCC[NH2+]CCN[C@H](C)CC 39712255 343213844 /nfs/dbraw/zinc/21/38/44/343213844.db2.gz FCFKNPHNRJWRRH-SNVBAGLBSA-N 1 1 172.316 1.764 40 0 ADABMO CCCC[NH2+]CCNC(C)C 39712804 343213965 /nfs/dbraw/zinc/21/39/65/343213965.db2.gz XTFDSAUWRREFRZ-UHFFFAOYSA-N 1 1 158.289 1.374 40 0 ADABMO CCCCNCC[NH2+]C(C)C 39712804 343213968 /nfs/dbraw/zinc/21/39/68/343213968.db2.gz XTFDSAUWRREFRZ-UHFFFAOYSA-N 1 1 158.289 1.374 40 0 ADABMO CCCCNCC[NH2+]C(C)(C)C 39712272 343214022 /nfs/dbraw/zinc/21/40/22/343214022.db2.gz LNBFCSMKDGGMCE-UHFFFAOYSA-N 1 1 172.316 1.764 40 0 ADABMO CCCC[NH2+]CCNC(C)(C)C 39712272 343214023 /nfs/dbraw/zinc/21/40/23/343214023.db2.gz LNBFCSMKDGGMCE-UHFFFAOYSA-N 1 1 172.316 1.764 40 0 ADABMO CCCN1CCC[C@@H]1C[NH2+]C 39781762 343214046 /nfs/dbraw/zinc/21/40/46/343214046.db2.gz LPBGMDRCFZCDPJ-SECBINFHSA-N 1 1 156.273 1.080 40 0 ADABMO CCCNCC[NH2+][C@@H](C)CC 39712252 343214074 /nfs/dbraw/zinc/21/40/74/343214074.db2.gz PJMXVYCSLAWYPJ-VIFPVBQESA-N 1 1 158.289 1.374 40 0 ADABMO CCC[NH2+]CCN[C@@H](C)CC 39712252 343214075 /nfs/dbraw/zinc/21/40/75/343214075.db2.gz PJMXVYCSLAWYPJ-VIFPVBQESA-N 1 1 158.289 1.374 40 0 ADABMO CCCNCC[NH2+]C(C)(C)C 39712271 343214084 /nfs/dbraw/zinc/21/40/84/343214084.db2.gz WLPURHCGIKOTDU-UHFFFAOYSA-N 1 1 158.289 1.374 40 0 ADABMO CCC[NH2+]CCNC(C)(C)C 39712271 343214085 /nfs/dbraw/zinc/21/40/85/343214085.db2.gz WLPURHCGIKOTDU-UHFFFAOYSA-N 1 1 158.289 1.374 40 0 ADABMO CC[C@H](C)[NH2+]CCNC(C)(C)C 39712279 343214114 /nfs/dbraw/zinc/21/41/14/343214114.db2.gz GBXURJHTVALXAL-VIFPVBQESA-N 1 1 172.316 1.763 40 0 ADABMO CC[C@H](C)NCC[NH2+]C(C)(C)C 39712279 343214116 /nfs/dbraw/zinc/21/41/16/343214116.db2.gz GBXURJHTVALXAL-VIFPVBQESA-N 1 1 172.316 1.763 40 0 ADABMO CCCNCC[NH2+][C@H](C)CC 39712253 343214166 /nfs/dbraw/zinc/21/41/66/343214166.db2.gz PJMXVYCSLAWYPJ-SECBINFHSA-N 1 1 158.289 1.374 40 0 ADABMO CCC[NH2+]CCN[C@H](C)CC 39712253 343214167 /nfs/dbraw/zinc/21/41/67/343214167.db2.gz PJMXVYCSLAWYPJ-SECBINFHSA-N 1 1 158.289 1.374 40 0 ADABMO CC(C)[NH2+]CC1(N)CCCCC1 40407438 343217567 /nfs/dbraw/zinc/21/75/67/343217567.db2.gz LSQMBPVRMDGQEK-UHFFFAOYSA-N 1 1 170.300 1.646 40 0 ADABMO C[C@H]([NH3+])C(=O)OCCc1ccccc1 40953062 343224740 /nfs/dbraw/zinc/22/47/40/343224740.db2.gz FUIKOCBJCDGKFN-VIFPVBQESA-N 1 1 193.246 1.120 40 0 ADABMO CN(C)CCC[NH2+]CC(C)(C)C 41051128 343227431 /nfs/dbraw/zinc/22/74/31/343227431.db2.gz MVBQDMYPYCAIAW-UHFFFAOYSA-N 1 1 172.316 1.574 40 0 ADABMO CCCC[C@H](CN)[NH+](C)C 41053084 343227979 /nfs/dbraw/zinc/22/79/79/343227979.db2.gz FDZIYUXDCLIYHX-MRVPVSSYSA-N 1 1 144.262 1.066 40 0 ADABMO CCCC[C@@H](CN)[NH+](C)C 41053083 343228244 /nfs/dbraw/zinc/22/82/44/343228244.db2.gz FDZIYUXDCLIYHX-QMMMGPOBSA-N 1 1 144.262 1.066 40 0 ADABMO CCCC[N@H+]1CCNC[C@H]1C 41167313 343230437 /nfs/dbraw/zinc/23/04/37/343230437.db2.gz FMIAYBNWMCALFX-SECBINFHSA-N 1 1 156.273 1.080 40 0 ADABMO CCCCN1CC[NH2+]C[C@H]1C 41167313 343230439 /nfs/dbraw/zinc/23/04/39/343230439.db2.gz FMIAYBNWMCALFX-SECBINFHSA-N 1 1 156.273 1.080 40 0 ADABMO CCCC[N@H+]1CCNC[C@@H]1C 41167311 343230626 /nfs/dbraw/zinc/23/06/26/343230626.db2.gz FMIAYBNWMCALFX-VIFPVBQESA-N 1 1 156.273 1.080 40 0 ADABMO CCCCN1CC[NH2+]C[C@@H]1C 41167311 343230628 /nfs/dbraw/zinc/23/06/28/343230628.db2.gz FMIAYBNWMCALFX-VIFPVBQESA-N 1 1 156.273 1.080 40 0 ADABMO Cc1ccc([C@@H]2CC(=O)CC[NH2+]2)cc1 41204518 343232088 /nfs/dbraw/zinc/23/20/88/343232088.db2.gz ZFKHQLMYEQRIJB-LBPRGKRZSA-N 1 1 189.258 1.989 40 0 ADABMO C[NH+](C)[C@H](CO)c1ccccc1Cl 41210085 343232549 /nfs/dbraw/zinc/23/25/49/343232549.db2.gz SNRWPAUWTLWFEP-SNVBAGLBSA-N 1 1 199.681 1.935 40 0 ADABMO C[NH+](C)[C@@H](CO)c1ccccc1Cl 41210083 343232767 /nfs/dbraw/zinc/23/27/67/343232767.db2.gz SNRWPAUWTLWFEP-JTQLQIEISA-N 1 1 199.681 1.935 40 0 ADABMO Cc1cccc(C[N@@H+](C)CCO)c1 41392240 343234580 /nfs/dbraw/zinc/23/45/80/343234580.db2.gz SWVVGGRVXDIFRL-UHFFFAOYSA-N 1 1 179.263 1.419 40 0 ADABMO C[N@@H+](CCO)Cc1ccc(F)cc1 41392238 343234691 /nfs/dbraw/zinc/23/46/91/343234691.db2.gz KWMIQGYXAKBHDB-UHFFFAOYSA-N 1 1 183.226 1.250 40 0 ADABMO CC(C)c1cccc2c1NC(=O)[C@@H]2[NH3+] 42062562 343237639 /nfs/dbraw/zinc/23/76/39/343237639.db2.gz SQHFICSQGIEVSP-SECBINFHSA-N 1 1 190.246 1.762 40 0 ADABMO C[N@@H+](CCO)Cc1ccccc1F 42221838 343238281 /nfs/dbraw/zinc/23/82/81/343238281.db2.gz JZQQZPANBQRNOP-UHFFFAOYSA-N 1 1 183.226 1.250 40 0 ADABMO CCCCC[N@@H+](CCN)C(C)C 42290368 343239545 /nfs/dbraw/zinc/23/95/45/343239545.db2.gz UTSQSUJHBDTEKW-UHFFFAOYSA-N 1 1 172.316 1.846 40 0 ADABMO CCCCCN(CC[NH3+])C(C)C 42290368 343239546 /nfs/dbraw/zinc/23/95/46/343239546.db2.gz UTSQSUJHBDTEKW-UHFFFAOYSA-N 1 1 172.316 1.846 40 0 ADABMO CC1CCC([N@@H+](C)CCN)CC1 42472677 343244390 /nfs/dbraw/zinc/24/43/90/343244390.db2.gz GLKHTATVJKHSML-UHFFFAOYSA-N 1 1 170.300 1.456 40 0 ADABMO CC1CCC(N(C)CC[NH3+])CC1 42472677 343244393 /nfs/dbraw/zinc/24/43/93/343244393.db2.gz GLKHTATVJKHSML-UHFFFAOYSA-N 1 1 170.300 1.456 40 0 ADABMO C[N@@H+]1CC[C@H](NCc2ccco2)C1 42543943 343245274 /nfs/dbraw/zinc/24/52/74/343245274.db2.gz IQFNHLLLTYVBTJ-VIFPVBQESA-N 1 1 180.251 1.073 40 0 ADABMO C[N@H+]1CC[C@H](NCc2ccco2)C1 42543943 343245277 /nfs/dbraw/zinc/24/52/77/343245277.db2.gz IQFNHLLLTYVBTJ-VIFPVBQESA-N 1 1 180.251 1.073 40 0 ADABMO C[N@@H+]1CC[C@@H](NCc2ccco2)C1 42543945 343245637 /nfs/dbraw/zinc/24/56/37/343245637.db2.gz IQFNHLLLTYVBTJ-SECBINFHSA-N 1 1 180.251 1.073 40 0 ADABMO C[N@H+]1CC[C@@H](NCc2ccco2)C1 42543945 343245639 /nfs/dbraw/zinc/24/56/39/343245639.db2.gz IQFNHLLLTYVBTJ-SECBINFHSA-N 1 1 180.251 1.073 40 0 ADABMO Cc1ccc(CN[C@H]2CC[N@@H+](C)C2)o1 42543957 343245750 /nfs/dbraw/zinc/24/57/50/343245750.db2.gz XDDMPFDPFPBDNS-JTQLQIEISA-N 1 1 194.278 1.382 40 0 ADABMO Cc1ccc(CN[C@H]2CC[N@H+](C)C2)o1 42543957 343245752 /nfs/dbraw/zinc/24/57/52/343245752.db2.gz XDDMPFDPFPBDNS-JTQLQIEISA-N 1 1 194.278 1.382 40 0 ADABMO Cc1ccc(CN[C@@H]2CC[N@@H+](C)C2)o1 42543955 343245757 /nfs/dbraw/zinc/24/57/57/343245757.db2.gz XDDMPFDPFPBDNS-SNVBAGLBSA-N 1 1 194.278 1.382 40 0 ADABMO Cc1ccc(CN[C@@H]2CC[N@H+](C)C2)o1 42543955 343245758 /nfs/dbraw/zinc/24/57/58/343245758.db2.gz XDDMPFDPFPBDNS-SNVBAGLBSA-N 1 1 194.278 1.382 40 0 ADABMO CCCCC[C@@H](C)[NH+]1CCNCC1 42571382 343247334 /nfs/dbraw/zinc/24/73/34/343247334.db2.gz XJCCOJFOMZJFAX-LLVKDONJSA-N 1 1 184.327 1.860 40 0 ADABMO CCCCC[C@H](C)[NH+]1CCNCC1 42571384 343247402 /nfs/dbraw/zinc/24/74/02/343247402.db2.gz XJCCOJFOMZJFAX-NSHDSACASA-N 1 1 184.327 1.860 40 0 ADABMO Cc1[nH+]c(N(C)C)cc2cc[nH]c12 43220695 343250955 /nfs/dbraw/zinc/25/09/55/343250955.db2.gz ORLDPCVUQJTACN-UHFFFAOYSA-N 1 1 175.235 1.937 40 0 in-vitro ADABMO C[C@@]12CCCC[N@H+]1CCC[C@H]2CO 43380317 343251633 /nfs/dbraw/zinc/25/16/33/343251633.db2.gz WVDUAOYJLFVEMW-QWRGUYRKSA-N 1 1 183.295 1.633 40 0 ADABMO Cc1cc[nH+]c(NC2CC2)c1 43561388 343255496 /nfs/dbraw/zinc/25/54/96/343255496.db2.gz HCJWKPUPMWDAFH-UHFFFAOYSA-N 1 1 148.209 1.964 40 0 ADABMO [NH3+][C@H]1CNCC[C@@H]1c1ccc(F)cc1 44136260 343261497 /nfs/dbraw/zinc/26/14/97/343261497.db2.gz OYJVKDXIVAYFTH-MNOVXSKESA-N 1 1 194.253 1.230 40 0 ADABMO Cc1ccc([C@@H]([NH3+])CN)cc1Cl 44472508 343266125 /nfs/dbraw/zinc/26/61/25/343266125.db2.gz TUUYPRDNBBGQEI-VIFPVBQESA-N 1 1 184.670 1.607 40 0 ADABMO Cc1ccc([C@H]([NH3+])CN)cc1Cl 44472505 343266256 /nfs/dbraw/zinc/26/62/56/343266256.db2.gz TUUYPRDNBBGQEI-SECBINFHSA-N 1 1 184.670 1.607 40 0 ADABMO Cc1cccc([C@@H]([NH3+])CN)c1C 44470318 343266367 /nfs/dbraw/zinc/26/63/67/343266367.db2.gz RRHHGSNSNIHWDX-JTQLQIEISA-N 1 1 164.252 1.262 40 0 ADABMO Cc1ccc(F)c([C@@H]([NH3+])CN)c1 44472254 343266381 /nfs/dbraw/zinc/26/63/81/343266381.db2.gz FJCPOTWIKINTJF-VIFPVBQESA-N 1 1 168.215 1.093 40 0 ADABMO Cc1cccc([C@H]([NH3+])CN)c1C 44470315 343266400 /nfs/dbraw/zinc/26/64/00/343266400.db2.gz RRHHGSNSNIHWDX-SNVBAGLBSA-N 1 1 164.252 1.262 40 0 ADABMO CN(C)CCC[NH2+]C1CCC1 44480134 343266733 /nfs/dbraw/zinc/26/67/33/343266733.db2.gz FSPOPIHMHJBIPN-UHFFFAOYSA-N 1 1 156.273 1.080 40 0 ADABMO CN(C)CC(C)(C)C[NH2+]C1CCC1 44479932 343266844 /nfs/dbraw/zinc/26/68/44/343266844.db2.gz DFEYXXIISYEPOK-UHFFFAOYSA-N 1 1 184.327 1.716 40 0 ADABMO CC(C)[NH2+]C[C@H]1CCCN(C)C1 44534620 343266958 /nfs/dbraw/zinc/26/69/58/343266958.db2.gz USSGTTVSNUDRRN-SNVBAGLBSA-N 1 1 170.300 1.326 40 0 ADABMO CC(C)[NH2+]C[C@@H]1CCCN(C)C1 44534618 343267207 /nfs/dbraw/zinc/26/72/07/343267207.db2.gz USSGTTVSNUDRRN-JTQLQIEISA-N 1 1 170.300 1.326 40 0 ADABMO CCCC[N@H+]1C[C@@H]2C[C@H](C1)C2=O 47845165 343273110 /nfs/dbraw/zinc/27/31/10/343273110.db2.gz GEGAPRIPUAYATL-DTORHVGOSA-N 1 1 167.252 1.307 40 0 ADABMO Cc1nc(=S)[nH]c2c1C[N@@H+](C)CC2 49474129 343275536 /nfs/dbraw/zinc/27/55/36/343275536.db2.gz YISVJBXOGYHQHV-UHFFFAOYSA-N 1 1 195.291 1.062 40 0 ADABMO CC[NH+](CC)CC(=O)OC(C)C 49750601 343276459 /nfs/dbraw/zinc/27/64/59/343276459.db2.gz XLRLONIFCCWSLW-UHFFFAOYSA-N 1 1 173.256 1.280 40 0 ADABMO C[C@H]([NH3+])C(=O)Oc1cccc(F)c1 49805813 343276853 /nfs/dbraw/zinc/27/68/53/343276853.db2.gz IQVLNIMCUPALLL-LURJTMIESA-N 1 1 183.182 1.078 40 0 ADABMO C[C@H]([NH3+])C(=O)Oc1ccc(F)cc1 49805816 343277037 /nfs/dbraw/zinc/27/70/37/343277037.db2.gz OAKJTHGTFJIWNX-LURJTMIESA-N 1 1 183.182 1.078 40 0 ADABMO CC(C)[N@@H+](CCO)Cc1ccncc1 49826663 343277251 /nfs/dbraw/zinc/27/72/51/343277251.db2.gz FFILQIWHNLXUIH-UHFFFAOYSA-N 1 1 194.278 1.284 40 0 ADABMO CCC[N@H+]1CCCC[C@H]1CCO 50104925 343278042 /nfs/dbraw/zinc/27/80/42/343278042.db2.gz VYTXWGYJPWQBAR-JTQLQIEISA-N 1 1 171.284 1.633 40 0 ADABMO CC(C)[N@@H+](CCO)Cc1ccccn1 50103695 343278051 /nfs/dbraw/zinc/27/80/51/343278051.db2.gz LFCBZIKFWDHKQY-UHFFFAOYSA-N 1 1 194.278 1.284 40 0 ADABMO Cc1ccc(C[N@H+]2CCC[C@H](O)C2)o1 50103504 343278144 /nfs/dbraw/zinc/27/81/44/343278144.db2.gz SUXYXMKDJLWLBH-JTQLQIEISA-N 1 1 195.262 1.545 40 0 ADABMO Cc1ccc(C[N@H+]2CCC[C@@H](O)C2)o1 50103505 343278321 /nfs/dbraw/zinc/27/83/21/343278321.db2.gz SUXYXMKDJLWLBH-SNVBAGLBSA-N 1 1 195.262 1.545 40 0 ADABMO CC(C)[N@@H+](CCO)Cc1ccsc1 50103863 343278346 /nfs/dbraw/zinc/27/83/46/343278346.db2.gz SRELJMCAGWHKBO-UHFFFAOYSA-N 1 1 199.319 1.951 40 0 ADABMO CC(C)[N@@H+](CCO)Cc1cccnc1 50103696 343278419 /nfs/dbraw/zinc/27/84/19/343278419.db2.gz FEBUXXQUWYVKHV-UHFFFAOYSA-N 1 1 194.278 1.284 40 0 ADABMO CC[C@H](C)C[N@@H+](CC)CCN 50424240 343282823 /nfs/dbraw/zinc/28/28/23/343282823.db2.gz VFWKLLXJANNXRE-VIFPVBQESA-N 1 1 158.289 1.313 40 0 in-vitro ADABMO CC[C@H](C)CN(CC)CC[NH3+] 50424240 343282824 /nfs/dbraw/zinc/28/28/24/343282824.db2.gz VFWKLLXJANNXRE-VIFPVBQESA-N 1 1 158.289 1.313 40 0 in-vitro ADABMO C[C@H]1CC[N@@H+](CCN)[C@H](C)C1 51729274 343292708 /nfs/dbraw/zinc/29/27/08/343292708.db2.gz VUFICTAFAQCUJY-DTWKUNHWSA-N 1 1 156.273 1.066 40 0 in-vitro ADABMO C[C@H]1CCN(CC[NH3+])[C@H](C)C1 51729274 343292711 /nfs/dbraw/zinc/29/27/11/343292711.db2.gz VUFICTAFAQCUJY-DTWKUNHWSA-N 1 1 156.273 1.066 40 0 in-vitro ADABMO CC[N@H+]1CCC[C@@H]1CCCO 52761804 343306949 /nfs/dbraw/zinc/30/69/49/343306949.db2.gz PIZOOLADUBSPCV-SECBINFHSA-N 1 1 157.257 1.243 40 0 ADABMO CC[N@H+]1CCC[C@H]1CCCO 52761805 343307095 /nfs/dbraw/zinc/30/70/95/343307095.db2.gz PIZOOLADUBSPCV-VIFPVBQESA-N 1 1 157.257 1.243 40 0 ADABMO CCC[N@H+]1CCC[C@@H]1CCCO 52761842 343307136 /nfs/dbraw/zinc/30/71/36/343307136.db2.gz XWZOMVFPUZRUGK-SNVBAGLBSA-N 1 1 171.284 1.633 40 0 ADABMO CN1CCC[C@@H](C[NH2+]C2CC2)C1 53656278 343314815 /nfs/dbraw/zinc/31/48/15/343314815.db2.gz VGROONCVYQCBOJ-VIFPVBQESA-N 1 1 168.284 1.080 40 0 ADABMO CN1CCC[C@H](C[NH2+]C2CC2)C1 53656273 343314924 /nfs/dbraw/zinc/31/49/24/343314924.db2.gz VGROONCVYQCBOJ-SECBINFHSA-N 1 1 168.284 1.080 40 0 ADABMO CCCCCC[N@@H+]1CCNC[C@H]1C 54373866 343321954 /nfs/dbraw/zinc/32/19/54/343321954.db2.gz NVGSMSKYZMJSGH-LLVKDONJSA-N 1 1 184.327 1.860 40 0 ADABMO CCCCCC[N@H+]1CCNC[C@H]1C 54373866 343321956 /nfs/dbraw/zinc/32/19/56/343321956.db2.gz NVGSMSKYZMJSGH-LLVKDONJSA-N 1 1 184.327 1.860 40 0 ADABMO C[C@H]1CNCC[N@H+]1CC1CCCCC1 54373884 343322276 /nfs/dbraw/zinc/32/22/76/343322276.db2.gz AVKZTADNGDRVON-NSHDSACASA-N 1 1 196.338 1.860 40 0 ADABMO C[C@H]1C[NH2+]CCN1CC1CCCCC1 54373884 343322277 /nfs/dbraw/zinc/32/22/77/343322277.db2.gz AVKZTADNGDRVON-NSHDSACASA-N 1 1 196.338 1.860 40 0 ADABMO CCCCCC[N@@H+]1CCNC[C@@H]1C 54373864 343322320 /nfs/dbraw/zinc/32/23/20/343322320.db2.gz NVGSMSKYZMJSGH-NSHDSACASA-N 1 1 184.327 1.860 40 0 ADABMO CCCCCC[N@H+]1CCNC[C@@H]1C 54373864 343322322 /nfs/dbraw/zinc/32/23/22/343322322.db2.gz NVGSMSKYZMJSGH-NSHDSACASA-N 1 1 184.327 1.860 40 0 ADABMO CC[N@H+]1CCc2nnc(Cl)cc2C1 54930903 343331343 /nfs/dbraw/zinc/33/13/43/343331343.db2.gz CGXVTTHMAVIIKW-UHFFFAOYSA-N 1 1 197.669 1.508 40 0 ADABMO C[C@H]([NH3+])C(=O)c1cccs1 55116478 343333858 /nfs/dbraw/zinc/33/38/58/343333858.db2.gz UPSGZKVNYKDARL-YFKPBYRVSA-N 1 1 155.222 1.278 40 0 ADABMO CC(C)[C@H]1C[N@@H+](C2CC2)CCN1 56894931 343336220 /nfs/dbraw/zinc/33/62/20/343336220.db2.gz OWORJJFCUQMXFT-SNVBAGLBSA-N 1 1 168.284 1.079 40 0 ADABMO CC(C)[C@H]1C[N@H+](C2CC2)CCN1 56894931 343336223 /nfs/dbraw/zinc/33/62/23/343336223.db2.gz OWORJJFCUQMXFT-SNVBAGLBSA-N 1 1 168.284 1.079 40 0 ADABMO C[NH2+]CCCNCc1ccc(C)cc1 57362408 343336905 /nfs/dbraw/zinc/33/69/05/343336905.db2.gz FUNQHMWJGCZSOZ-UHFFFAOYSA-N 1 1 192.306 1.694 40 0 ADABMO COC(=O)[C@@H]([NH3+])Cc1ccc(C)cc1 57489028 343337663 /nfs/dbraw/zinc/33/76/63/343337663.db2.gz QVZIYYPEOJATPO-JTQLQIEISA-N 1 1 193.246 1.038 40 0 ADABMO CCc1ccc(C(=O)C[NH3+])cc1 58114572 343338798 /nfs/dbraw/zinc/33/87/98/343338798.db2.gz JTKYCUVENBFCFP-UHFFFAOYSA-N 1 1 163.220 1.390 40 0 ADABMO Cc1ccc(C(=O)C[NH3+])cc1C 58114615 343338805 /nfs/dbraw/zinc/33/88/05/343338805.db2.gz ORUHOCRYXBEKCY-UHFFFAOYSA-N 1 1 163.220 1.445 40 0 ADABMO Cc1ccc(C)c(C(=O)C[NH3+])c1 58114604 343338975 /nfs/dbraw/zinc/33/89/75/343338975.db2.gz WEPAWLIZJXFRNZ-UHFFFAOYSA-N 1 1 163.220 1.445 40 0 ADABMO CCn1c(C)[nH+]c2ccc(N)cc21 59245818 343343729 /nfs/dbraw/zinc/34/37/29/343343729.db2.gz ZWUMWJWAXNQYEM-UHFFFAOYSA-N 1 1 175.235 1.947 40 0 ADABMO C[NH+](C)[C@@](C)(CN)c1ccccc1 59842761 343347996 /nfs/dbraw/zinc/34/79/96/343347996.db2.gz MUMLDOWKYAHPJP-NSHDSACASA-N 1 1 178.279 1.422 40 0 ADABMO C[NH+](C)[C@](C)(CN)c1ccccc1 59842759 343348058 /nfs/dbraw/zinc/34/80/58/343348058.db2.gz MUMLDOWKYAHPJP-LLVKDONJSA-N 1 1 178.279 1.422 40 0 ADABMO C[N@@H+]1CCNC[C@H]1Cc1ccccc1 59974554 343349521 /nfs/dbraw/zinc/34/95/21/343349521.db2.gz BYCJMYBUFIKCPP-GFCCVEGCSA-N 1 1 190.290 1.133 40 0 in-vitro ADABMO C[N@H+]1CCNC[C@H]1Cc1ccccc1 59974554 343349523 /nfs/dbraw/zinc/34/95/23/343349523.db2.gz BYCJMYBUFIKCPP-GFCCVEGCSA-N 1 1 190.290 1.133 40 0 in-vitro ADABMO CCC[N@@H+]1CC[C@@H]1C(=O)OCC 62710182 343377665 /nfs/dbraw/zinc/37/76/65/343377665.db2.gz XKTWFMVVZKXABL-MRVPVSSYSA-N 1 1 171.240 1.034 40 0 ADABMO CCC[N@H+]1CC[C@@H]1C(=O)OCC 62710182 343377667 /nfs/dbraw/zinc/37/76/67/343377667.db2.gz XKTWFMVVZKXABL-MRVPVSSYSA-N 1 1 171.240 1.034 40 0 ADABMO CCC[N@@H+]1CC[C@H]1C(=O)OCC 62710186 343377814 /nfs/dbraw/zinc/37/78/14/343377814.db2.gz XKTWFMVVZKXABL-QMMMGPOBSA-N 1 1 171.240 1.034 40 0 ADABMO CCC[N@H+]1CC[C@H]1C(=O)OCC 62710186 343377816 /nfs/dbraw/zinc/37/78/16/343377816.db2.gz XKTWFMVVZKXABL-QMMMGPOBSA-N 1 1 171.240 1.034 40 0 ADABMO CCc1nnc(CC[NH+]2CCCC2)[nH]1 62719450 343378471 /nfs/dbraw/zinc/37/84/71/343378471.db2.gz GXDHCIYILRZCMJ-UHFFFAOYSA-N 1 1 194.282 1.005 40 0 ADABMO CCc1nc(CC[NH+]2CCCC2)n[nH]1 62719450 343378472 /nfs/dbraw/zinc/37/84/72/343378472.db2.gz GXDHCIYILRZCMJ-UHFFFAOYSA-N 1 1 194.282 1.005 40 0 ADABMO CC(C)[NH+](CCNC1CC1)C(C)C 64875574 343407670 /nfs/dbraw/zinc/40/76/70/343407670.db2.gz OWHZKQIJYKWFBO-UHFFFAOYSA-N 1 1 184.327 1.857 40 0 ADABMO Cc1ccccc1[C@](C)(CN)[NH+](C)C 70453395 343488045 /nfs/dbraw/zinc/48/80/45/343488045.db2.gz HUKQKVWCQRJUFH-LBPRGKRZSA-N 1 1 192.306 1.731 40 0 ADABMO C[C@H]1C[N@H+](C2CCCC2)CCN1 71496365 343554569 /nfs/dbraw/zinc/55/45/69/343554569.db2.gz KKCYKTHTNCFGJN-VIFPVBQESA-N 1 1 168.284 1.223 40 0 ADABMO C[C@H]1CN(C2CCCC2)CC[NH2+]1 71496365 343554572 /nfs/dbraw/zinc/55/45/72/343554572.db2.gz KKCYKTHTNCFGJN-VIFPVBQESA-N 1 1 168.284 1.223 40 0 ADABMO CCC(CC)[N@H+]1CCNC[C@@H]1C 71978830 343559284 /nfs/dbraw/zinc/55/92/84/343559284.db2.gz HJJOGQPBUGFMDC-VIFPVBQESA-N 1 1 170.300 1.469 40 0 ADABMO C[N@H+]1CCC[C@@H](c2cc[nH]n2)C1 72187708 343559943 /nfs/dbraw/zinc/55/99/43/343559943.db2.gz UXTUOUILDWJSSB-MRVPVSSYSA-N 1 1 165.240 1.219 40 0 ADABMO C[N@@H+]1CCC[C@@H](c2ccn[nH]2)C1 72187708 343559944 /nfs/dbraw/zinc/55/99/44/343559944.db2.gz UXTUOUILDWJSSB-MRVPVSSYSA-N 1 1 165.240 1.219 40 0 ADABMO C[N@H+]1CCC[C@@H](c2ccn[nH]2)C1 72187708 343559945 /nfs/dbraw/zinc/55/99/45/343559945.db2.gz UXTUOUILDWJSSB-MRVPVSSYSA-N 1 1 165.240 1.219 40 0 ADABMO C[C@H](c1nccs1)[N@@H+]1CC[C@H](O)C1 72203838 343561122 /nfs/dbraw/zinc/56/11/22/343561122.db2.gz VREVUQMCBGOQCP-SFYZADRCSA-N 1 1 198.291 1.271 40 0 ADABMO C[C@H](c1nccs1)[N@H+]1CC[C@H](O)C1 72203838 343561125 /nfs/dbraw/zinc/56/11/25/343561125.db2.gz VREVUQMCBGOQCP-SFYZADRCSA-N 1 1 198.291 1.271 40 0 ADABMO C[C@H](c1ccccn1)[N@H+]1CC[C@H](O)C1 72203877 343561370 /nfs/dbraw/zinc/56/13/70/343561370.db2.gz NWAXJZRBUAJSCV-ZJUUUORDSA-N 1 1 192.262 1.209 40 0 ADABMO Cc1nc(N)ccc1[C@@H]1CCC[N@@H+]1C 72218545 343563985 /nfs/dbraw/zinc/56/39/85/343563985.db2.gz TWMQLQVGPBQYLS-JTQLQIEISA-N 1 1 191.278 1.739 40 0 ADABMO Cc1cc([C@H]2CCC[N@@H+]2C)cnc1N 72218426 343563989 /nfs/dbraw/zinc/56/39/89/343563989.db2.gz ISDNQEFFDPHSAH-SNVBAGLBSA-N 1 1 191.278 1.739 40 0 ADABMO Cc1cc([C@@H]2CCC[N@@H+]2C)cnc1N 72218425 343564017 /nfs/dbraw/zinc/56/40/17/343564017.db2.gz ISDNQEFFDPHSAH-JTQLQIEISA-N 1 1 191.278 1.739 40 0 ADABMO Cc1cc(=O)[nH]cc1[C@@H]1CCC[N@@H+]1C 72218125 343564115 /nfs/dbraw/zinc/56/41/15/343564115.db2.gz ZUWDHBGBYNBFOY-JTQLQIEISA-N 1 1 192.262 1.862 40 0 ADABMO Cc1cc([C@H]2CCC[N@@H+]2C)c[nH]c1=O 72217944 343564053 /nfs/dbraw/zinc/56/40/53/343564053.db2.gz CUROVWKOFDUMLP-SNVBAGLBSA-N 1 1 192.262 1.450 40 0 ADABMO Cc1cc(N)ncc1[C@H]1CCC[N@@H+]1C 72218486 343564064 /nfs/dbraw/zinc/56/40/64/343564064.db2.gz CCUMIOCGQWSRAK-SNVBAGLBSA-N 1 1 191.278 1.739 40 0 ADABMO Cc1[nH]c(=O)ccc1[C@H]1CCC[N@@H+]1C 72218186 343564173 /nfs/dbraw/zinc/56/41/73/343564173.db2.gz MRBQETVVYSLJSB-SNVBAGLBSA-N 1 1 192.262 1.862 40 0 ADABMO Cc1[nH]c(=O)ccc1[C@@H]1CCC[N@@H+]1C 72218185 343564366 /nfs/dbraw/zinc/56/43/66/343564366.db2.gz MRBQETVVYSLJSB-JTQLQIEISA-N 1 1 192.262 1.862 40 0 ADABMO Cc1cc(N)ncc1[C@@H]1CCC[N@@H+]1C 72218485 343564425 /nfs/dbraw/zinc/56/44/25/343564425.db2.gz CCUMIOCGQWSRAK-JTQLQIEISA-N 1 1 191.278 1.739 40 0 ADABMO Cc1cc(=O)[nH]cc1[C@H]1CCC[N@@H+]1C 72218126 343564433 /nfs/dbraw/zinc/56/44/33/343564433.db2.gz ZUWDHBGBYNBFOY-SNVBAGLBSA-N 1 1 192.262 1.862 40 0 ADABMO Cc1nc(N)ccc1[C@H]1CCC[N@@H+]1C 72218546 343564456 /nfs/dbraw/zinc/56/44/56/343564456.db2.gz TWMQLQVGPBQYLS-SNVBAGLBSA-N 1 1 191.278 1.739 40 0 ADABMO Cc1cc([C@@H]2CCC[N@@H+]2C)c[nH]c1=O 72217943 343564483 /nfs/dbraw/zinc/56/44/83/343564483.db2.gz CUROVWKOFDUMLP-JTQLQIEISA-N 1 1 192.262 1.450 40 0 ADABMO Cc1cc(C)c2[nH]c(C[NH3+])nc2n1 72220880 343564650 /nfs/dbraw/zinc/56/46/50/343564650.db2.gz GTVNQJYLQFICAM-UHFFFAOYSA-N 1 1 176.223 1.033 40 0 ADABMO Cc1cc([C@H](C)O)c[nH+]c1N 72222041 343565073 /nfs/dbraw/zinc/56/50/73/343565073.db2.gz HIYUHWHFIXHASK-LURJTMIESA-N 1 1 152.197 1.026 40 0 ADABMO CC[C@@H](O)c1c[nH+]c(N)c(C)c1 72222043 343565324 /nfs/dbraw/zinc/56/53/24/343565324.db2.gz YDPCRMCDGWJQRI-MRVPVSSYSA-N 1 1 166.224 1.416 40 0 ADABMO CC[C@H](O)c1c[nH+]c(N(C)C)cc1C 72223106 343565544 /nfs/dbraw/zinc/56/55/44/343565544.db2.gz CYSLAEKZYLOMGP-JTQLQIEISA-N 1 1 194.278 1.899 40 0 ADABMO Cc1cc(CCO)c[nH+]c1NC1CC1 72222781 343565592 /nfs/dbraw/zinc/56/55/92/343565592.db2.gz NPTRYASKRDALOO-UHFFFAOYSA-N 1 1 192.262 1.499 40 0 ADABMO CC[C@H](O)c1c[nH+]c(N)cc1C 72223081 343565665 /nfs/dbraw/zinc/56/56/65/343565665.db2.gz JXZNAMYAZDWURI-QMMMGPOBSA-N 1 1 166.224 1.416 40 0 ADABMO CC[C@H](O)c1c[nH+]c(NC)cc1C 72223058 343565674 /nfs/dbraw/zinc/56/56/74/343565674.db2.gz YVUQBQOYIRBSNF-VIFPVBQESA-N 1 1 180.251 1.875 40 0 ADABMO Cc1cc(N(C)C)[nH+]cc1[C@@H](C)O 72223104 343565724 /nfs/dbraw/zinc/56/57/24/343565724.db2.gz COMNWAFJMXADOG-MRVPVSSYSA-N 1 1 180.251 1.509 40 0 ADABMO Cc1cc(NC(C)C)[nH+]cc1CO 72222996 343565733 /nfs/dbraw/zinc/56/57/33/343565733.db2.gz VVPBWEWYVUDUMA-UHFFFAOYSA-N 1 1 180.251 1.703 40 0 ADABMO Cc1cc(N)[nH+]cc1[C@H](C)O 72223080 343565754 /nfs/dbraw/zinc/56/57/54/343565754.db2.gz SHAISYGHSCVYML-LURJTMIESA-N 1 1 152.197 1.026 40 0 ADABMO Cc1cc(N(C)C)[nH+]cc1[C@H](C)O 72223105 343565775 /nfs/dbraw/zinc/56/57/75/343565775.db2.gz COMNWAFJMXADOG-QMMMGPOBSA-N 1 1 180.251 1.509 40 0 ADABMO CC[C@@H](O)c1c[nH+]c(N)cc1C 72223082 343565819 /nfs/dbraw/zinc/56/58/19/343565819.db2.gz JXZNAMYAZDWURI-MRVPVSSYSA-N 1 1 166.224 1.416 40 0 ADABMO Cc1cc(N)[nH+]cc1[C@@H](C)O 72223079 343565827 /nfs/dbraw/zinc/56/58/27/343565827.db2.gz SHAISYGHSCVYML-ZCFIWIBFSA-N 1 1 152.197 1.026 40 0 ADABMO CC[C@H](O)c1ccc(N(C)C)[nH+]c1C 72224148 343565879 /nfs/dbraw/zinc/56/58/79/343565879.db2.gz JFGVAVOIODWXJI-JTQLQIEISA-N 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95764091 343687557 /nfs/dbraw/zinc/68/75/57/343687557.db2.gz YFBUVAGRKDHZCU-UHFFFAOYSA-N 1 1 122.171 1.281 40 0 ADABMO Cc1[nH+]c(N)[nH]c1-c1ccc(O)cc1 95863304 343688589 /nfs/dbraw/zinc/68/85/89/343688589.db2.gz LMZFIBHYPNBLHR-UHFFFAOYSA-N 1 1 189.218 1.673 40 0 ADABMO CC(C)[N@H+]1CCOC12CCCC2 95923582 343690042 /nfs/dbraw/zinc/69/00/42/343690042.db2.gz LNTSVMMOHIUIHF-UHFFFAOYSA-N 1 1 169.268 1.997 40 0 ADABMO CC[C@H](C)N1CC[C@H]2C[NH2+]C[C@H]21 96054117 343694216 /nfs/dbraw/zinc/69/42/16/343694216.db2.gz RDFZQELNNXFWNG-LPEHRKFASA-N 1 1 168.284 1.079 40 0 ADABMO CCC(CC)CN1C[C@H]2CC[NH2+][C@H]2C1 96054102 343694229 /nfs/dbraw/zinc/69/42/29/343694229.db2.gz PYLNFZQXIBLRAI-NEPJUHHUSA-N 1 1 196.338 1.716 40 0 ADABMO C[C@H]1C[C@@H]2CC[N@@H+](CC3CC3)C[C@H]2O1 96062544 343694435 /nfs/dbraw/zinc/69/44/35/343694435.db2.gz UKCPWFRQZFUYFX-ZMLRMANQSA-N 1 1 195.306 1.896 40 0 ADABMO Cc1n[nH]c2c1[C@@H]1CC[C@H](C2)[NH2+]1 96510265 343697691 /nfs/dbraw/zinc/69/76/91/343697691.db2.gz FKIJKNPBZJHQIR-RQJHMYQMSA-N 1 1 163.224 1.067 40 0 ADABMO CC(C)c1[nH]nc2c1[C@@H]1CC[C@H](C2)[NH2+]1 96510285 343697863 /nfs/dbraw/zinc/69/78/63/343697863.db2.gz UJFWNRCRMCAQMX-SFYZADRCSA-N 1 1 191.278 1.882 40 0 ADABMO C[N@H+]1[C@H]2CC[C@@H]1c1ccc(=O)[nH]c1C2 96510614 343697879 /nfs/dbraw/zinc/69/78/79/343697879.db2.gz CTZXYKRWBIJIEP-OIBJUYFYSA-N 1 1 190.246 1.066 40 0 ADABMO CC(C)c1[nH]nc2c1[C@H]1CC[C@@H](C2)[NH2+]1 96510286 343697941 /nfs/dbraw/zinc/69/79/41/343697941.db2.gz UJFWNRCRMCAQMX-JGVFFNPUSA-N 1 1 191.278 1.882 40 0 ADABMO Cc1n[nH]c2c1[C@H]1CC[C@@H](C2)[NH2+]1 96510266 343697967 /nfs/dbraw/zinc/69/79/67/343697967.db2.gz FKIJKNPBZJHQIR-NKWVEPMBSA-N 1 1 163.224 1.067 40 0 ADABMO CCC[N@H+]1CCc2ncc(O)cc2C1 96510560 343697974 /nfs/dbraw/zinc/69/79/74/343697974.db2.gz LXRZTKFDXPRWAP-UHFFFAOYSA-N 1 1 192.262 1.555 40 0 ADABMO CCCN(C)C[C@@H]([NH3+])CCSC 96523875 343698238 /nfs/dbraw/zinc/69/82/38/343698238.db2.gz GFPYHITXLJQKOG-VIFPVBQESA-N 1 1 190.356 1.409 40 0 ADABMO CCC[N@H+](C)C[C@@H](N)CCSC 96523875 343698240 /nfs/dbraw/zinc/69/82/40/343698240.db2.gz GFPYHITXLJQKOG-VIFPVBQESA-N 1 1 190.356 1.409 40 0 ADABMO CCC[N@@H+](C)C[C@@H](N)CCSC 96523875 343698241 /nfs/dbraw/zinc/69/82/41/343698241.db2.gz GFPYHITXLJQKOG-VIFPVBQESA-N 1 1 190.356 1.409 40 0 ADABMO CCCN(C)C[C@H]([NH3+])CCSC 96523874 343698570 /nfs/dbraw/zinc/69/85/70/343698570.db2.gz GFPYHITXLJQKOG-SECBINFHSA-N 1 1 190.356 1.409 40 0 ADABMO CCC[N@H+](C)C[C@H](N)CCSC 96523874 343698573 /nfs/dbraw/zinc/69/85/73/343698573.db2.gz GFPYHITXLJQKOG-SECBINFHSA-N 1 1 190.356 1.409 40 0 ADABMO CCC[N@@H+](C)C[C@H](N)CCSC 96523874 343698575 /nfs/dbraw/zinc/69/85/75/343698575.db2.gz GFPYHITXLJQKOG-SECBINFHSA-N 1 1 190.356 1.409 40 0 ADABMO C[N@@H+](CCO)CCCC1CCC1 96528636 343699198 /nfs/dbraw/zinc/69/91/98/343699198.db2.gz GRWDWRHUVNOLTI-UHFFFAOYSA-N 1 1 171.284 1.491 40 0 ADABMO CN1CCC[C@H]1CNC1=[NH+]CCCC1 96528496 343699478 /nfs/dbraw/zinc/69/94/78/343699478.db2.gz WOICXIMDICCWKA-JTQLQIEISA-N 1 1 195.310 1.253 40 0 ADABMO CN1CCC[C@@H]1CNC1=[NH+]CCCC1 96528494 343699511 /nfs/dbraw/zinc/69/95/11/343699511.db2.gz WOICXIMDICCWKA-SNVBAGLBSA-N 1 1 195.310 1.253 40 0 ADABMO CC(C)[N@H+]1[C@H]2CC[C@@H]1C[C@H](O)C2 100764013 343720363 /nfs/dbraw/zinc/72/03/63/343720363.db2.gz YYDQYSQZIUSKFN-MYJAWHEDSA-N 1 1 169.268 1.383 40 0 in-vitro ADABMO CC(C)c1cccc2c1NC(=O)[C@H]2[NH3+] 104839739 343735691 /nfs/dbraw/zinc/73/56/91/343735691.db2.gz SQHFICSQGIEVSP-VIFPVBQESA-N 1 1 190.246 1.762 40 0 ADABMO Cc1[nH+]c(-c2ccccc2)n(C)c1N 104848900 343735845 /nfs/dbraw/zinc/73/58/45/343735845.db2.gz HZOXISMOHRJCRX-UHFFFAOYSA-N 1 1 187.246 1.978 40 0 ADABMO CCC[N@@H+](C)C[C@@H]([NH3+])[C@H](C)CC 108272262 343751203 /nfs/dbraw/zinc/75/12/03/343751203.db2.gz YNNRXZCAYJTLGE-NXEZZACHSA-N 1 1 172.316 1.702 40 0 ADABMO CCCN(C)C[C@@H]([NH3+])[C@H](C)CC 108272262 343751205 /nfs/dbraw/zinc/75/12/05/343751205.db2.gz YNNRXZCAYJTLGE-NXEZZACHSA-N 1 1 172.316 1.702 40 0 ADABMO CCC[N@@H+](C)C[C@H]([NH3+])[C@H](C)CC 108272258 343751259 /nfs/dbraw/zinc/75/12/59/343751259.db2.gz YNNRXZCAYJTLGE-ZJUUUORDSA-N 1 1 172.316 1.702 40 0 ADABMO CCCN(C)C[C@H]([NH3+])[C@H](C)CC 108272258 343751261 /nfs/dbraw/zinc/75/12/61/343751261.db2.gz YNNRXZCAYJTLGE-ZJUUUORDSA-N 1 1 172.316 1.702 40 0 ADABMO C[C@H]1C[NH2+]CC2(CCCCC2)N1 108287301 343751771 /nfs/dbraw/zinc/75/17/71/343751771.db2.gz OAHGHMVRSMPHJC-VIFPVBQESA-N 1 1 168.284 1.271 40 0 ADABMO CC(C)[C@H]1C[C@@H](O)C[N@H+]1C(C)C 114786089 343764036 /nfs/dbraw/zinc/76/40/36/343764036.db2.gz XMQSOLRICQRFBB-NXEZZACHSA-N 1 1 171.284 1.486 40 0 ADABMO CC(C)[C@H]1C[C@H](O)C[N@H+]1C(C)C 114786093 343764289 /nfs/dbraw/zinc/76/42/89/343764289.db2.gz XMQSOLRICQRFBB-VHSXEESVSA-N 1 1 171.284 1.486 40 0 ADABMO CC(C)[C@@H]1C[C@@H](O)C[N@H+]1C(C)C 114786087 343764293 /nfs/dbraw/zinc/76/42/93/343764293.db2.gz XMQSOLRICQRFBB-ZJUUUORDSA-N 1 1 171.284 1.486 40 0 ADABMO CC(C)[C@@H]1C[C@H](O)C[N@H+]1C(C)C 114786091 343764467 /nfs/dbraw/zinc/76/44/67/343764467.db2.gz XMQSOLRICQRFBB-UWVGGRQHSA-N 1 1 171.284 1.486 40 0 ADABMO O[C@@H]1CCC[N@@H+](Cc2ccoc2)C1 124025042 343785889 /nfs/dbraw/zinc/78/58/89/343785889.db2.gz VNFBLGMIEDYUNG-SNVBAGLBSA-N 1 1 181.235 1.236 40 0 ADABMO O[C@H]1CCC[N@@H+](Cc2ccoc2)C1 124024755 343785957 /nfs/dbraw/zinc/78/59/57/343785957.db2.gz VNFBLGMIEDYUNG-JTQLQIEISA-N 1 1 181.235 1.236 40 0 ADABMO CCc1nc([C@@H]2CCCCC[NH2+]2)no1 128244092 343826963 /nfs/dbraw/zinc/82/69/63/343826963.db2.gz OTJGNHXQACXKEG-QMMMGPOBSA-N 1 1 195.266 1.837 40 0 ADABMO CCc1nc([C@H]2CCCCC[NH2+]2)no1 128244306 343827233 /nfs/dbraw/zinc/82/72/33/343827233.db2.gz OTJGNHXQACXKEG-MRVPVSSYSA-N 1 1 195.266 1.837 40 0 ADABMO C[N@H+]1C[C@@H]2C[C@H](C1)[C@H]1CCCC[NH+]1C2 137612208 343986515 /nfs/dbraw/zinc/98/65/15/343986515.db2.gz JHVZGAIDVLLSEV-QJPTWQEYSA-N 1 1 194.322 1.422 40 0 ADABMO C[NH+]1C[C@@H]2C[C@H](C1)[C@H]1CCCC[N@@H+]1C2 137612208 343986519 /nfs/dbraw/zinc/98/65/19/343986519.db2.gz JHVZGAIDVLLSEV-QJPTWQEYSA-N 1 1 194.322 1.422 40 0 ADABMO C[NH+]1C[C@@H]2C[C@H](C1)[C@H]1CCCC[N@H+]1C2 137612208 343986520 /nfs/dbraw/zinc/98/65/20/343986520.db2.gz JHVZGAIDVLLSEV-QJPTWQEYSA-N 1 1 194.322 1.422 40 0 ADABMO C[N@@H+]1C[C@@H]2C[C@H](C1)[C@H]1CCCCN1C2 137612208 343986524 /nfs/dbraw/zinc/98/65/24/343986524.db2.gz JHVZGAIDVLLSEV-QJPTWQEYSA-N 1 1 194.322 1.422 40 0 ADABMO C[N@H+]1C[C@@H]2C[C@H](C1)[C@H]1CCCCN1C2 137612208 343986526 /nfs/dbraw/zinc/98/65/26/343986526.db2.gz JHVZGAIDVLLSEV-QJPTWQEYSA-N 1 1 194.322 1.422 40 0 ADABMO C[C@H](c1ccccc1)[N@H+]1CC[C@@H]1CO 138195920 343988481 /nfs/dbraw/zinc/98/84/81/343988481.db2.gz SGRAGOJBNDVNBV-ZYHUDNBSSA-N 1 1 191.274 1.814 40 0 ADABMO C[NH+](C)[C@@H]1[C@H]2CC[C@@](C)([C@H]1N)C2(C)C 138907823 343991617 /nfs/dbraw/zinc/99/16/17/343991617.db2.gz OUZQMGJXQSDLJO-SVDPJWKOSA-N 1 1 196.338 1.700 40 0 ADABMO CCC1(CC)C[C@@]1([NH3+])C(=O)OC 140829202 344002148 /nfs/dbraw/zinc/00/21/48/344002148.db2.gz YHZLZMMKQONJRQ-SECBINFHSA-N 1 1 171.240 1.067 40 0 ADABMO CCC1(CC)C[C@]1([NH3+])C(=O)OC 140829017 344002175 /nfs/dbraw/zinc/00/21/75/344002175.db2.gz YHZLZMMKQONJRQ-VIFPVBQESA-N 1 1 171.240 1.067 40 0 ADABMO C[N@H+]1CCC[C@H](C(=O)C(F)(F)F)C1 141272326 344004621 /nfs/dbraw/zinc/00/46/21/344004621.db2.gz OWTJFLQKIYKAFD-LURJTMIESA-N 1 1 195.184 1.460 40 0 ADABMO C[N@@H+]1C[C@H](c2ccccc2)[C@@H](CO)C1 141656831 344007274 /nfs/dbraw/zinc/00/72/74/344007274.db2.gz ZXWDDDMKEUPKIW-VXGBXAGGSA-N 1 1 191.274 1.324 40 0 ADABMO C[N@H+]1[C@H](c2cccnc2)CC[C@H]1O 142036837 344009817 /nfs/dbraw/zinc/00/98/17/344009817.db2.gz OTHOSUVCRYJGFQ-VHSXEESVSA-N 1 1 178.235 1.167 40 0 ADABMO C[N@@H+]1[C@H](c2cccnc2)CC[C@H]1O 142036837 344009819 /nfs/dbraw/zinc/00/98/19/344009819.db2.gz OTHOSUVCRYJGFQ-VHSXEESVSA-N 1 1 178.235 1.167 40 0 ADABMO CCCC[NH2+][C@@H]1CCCC[C@@H]1N 142462317 344012338 /nfs/dbraw/zinc/01/23/38/344012338.db2.gz XSTNUVMDCFFDIB-VHSXEESVSA-N 1 1 170.300 1.646 40 0 ADABMO CCCC[NH2+][C@H]1CCCC[C@H]1N 142462933 344012366 /nfs/dbraw/zinc/01/23/66/344012366.db2.gz 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1.613 40 0 in-vitro ADABMO C[C@@H]1C[NH2+]CCN1C1CCCCC1 22028365 351411189 /nfs/dbraw/zinc/41/11/89/351411189.db2.gz IINAXHUSBGJNTC-SNVBAGLBSA-N 1 1 182.311 1.613 40 0 in-vitro ADABMO CC[C@@H](C(=O)OC)[N@H+]1CCCC[C@@H]1C 22123180 351412033 /nfs/dbraw/zinc/41/20/33/351412033.db2.gz GVYZNXQWLOUPDX-UWVGGRQHSA-N 1 1 199.294 1.812 40 0 ADABMO CC(C)CCN1CCC[NH2+]CC1 22165931 351412740 /nfs/dbraw/zinc/41/27/40/351412740.db2.gz XYAGVTCTZXLVQH-UHFFFAOYSA-N 1 1 170.300 1.328 40 0 ADABMO CC[C@@H](C(=O)OC)[N@H+]1CCC[C@@H](C)C1 22123188 351412638 /nfs/dbraw/zinc/41/26/38/351412638.db2.gz IWMBTNCPWCTFMF-ZJUUUORDSA-N 1 1 199.294 1.670 40 0 ADABMO CC(C)CC[N@H+]1CCCNCC1 22165931 351412737 /nfs/dbraw/zinc/41/27/37/351412737.db2.gz XYAGVTCTZXLVQH-UHFFFAOYSA-N 1 1 170.300 1.328 40 0 ADABMO C[C@@H]1N[C@H]2CCCC[C@H]2[NH2+][C@@H]1C 22579089 351413541 /nfs/dbraw/zinc/41/35/41/351413541.db2.gz SBOGBSKNJDDBGA-YNFQOJQRSA-N 1 1 168.284 1.267 40 0 ADABMO C[C@@H]1N[C@@H]2CCCC[C@@H]2[NH2+][C@@H]1C 23478354 351414946 /nfs/dbraw/zinc/41/49/46/351414946.db2.gz SBOGBSKNJDDBGA-FIRGSJFUSA-N 1 1 168.284 1.267 40 0 ADABMO c1ccc2c(c1)C[NH2+]CO2 28524916 351422017 /nfs/dbraw/zinc/42/20/17/351422017.db2.gz WTAVYBAEMMFITK-UHFFFAOYSA-N 1 1 135.166 1.126 40 0 ADABMO c1ccc([C@H]2[NH2+]CCn3cccc32)nc1 31889973 351422861 /nfs/dbraw/zinc/42/28/61/351422861.db2.gz IYJKMFNQJBEYRE-GFCCVEGCSA-N 1 1 199.257 1.576 40 0 ADABMO c1ccc([C@@H]2[NH2+]CCn3cccc32)nc1 31889976 351423301 /nfs/dbraw/zinc/42/33/01/351423301.db2.gz IYJKMFNQJBEYRE-LBPRGKRZSA-N 1 1 199.257 1.576 40 0 ADABMO CC[C@@H](C(=O)OC)[N@H+]1CCC[C@H](C)C1 35655754 351451734 /nfs/dbraw/zinc/45/17/34/351451734.db2.gz IWMBTNCPWCTFMF-UWVGGRQHSA-N 1 1 199.294 1.670 40 0 ADABMO CCOc1ccc([C@H]([NH3+])CN)cc1 35677090 351451934 /nfs/dbraw/zinc/45/19/34/351451934.db2.gz XGGMOGYIUIDDGK-SNVBAGLBSA-N 1 1 180.251 1.044 40 0 ADABMO CCOc1ccc([C@@H]([NH3+])CN)cc1 35677091 351452380 /nfs/dbraw/zinc/45/23/80/351452380.db2.gz XGGMOGYIUIDDGK-JTQLQIEISA-N 1 1 180.251 1.044 40 0 ADABMO CCCN(C)C[C@@H]([NH3+])C(C)C 37098575 351462025 /nfs/dbraw/zinc/46/20/25/351462025.db2.gz QZGPJOYWJIJISP-SECBINFHSA-N 1 1 158.289 1.312 40 0 ADABMO CCCN(C)C[C@@H]([NH3+])CC(C)C 37098577 351462254 /nfs/dbraw/zinc/46/22/54/351462254.db2.gz POUWKSXBHHQLJP-JTQLQIEISA-N 1 1 172.316 1.702 40 0 ADABMO CCC[N@H+](C)C[C@@H](N)CC(C)C 37098577 351462256 /nfs/dbraw/zinc/46/22/56/351462256.db2.gz POUWKSXBHHQLJP-JTQLQIEISA-N 1 1 172.316 1.702 40 0 ADABMO CCC[N@@H+](C)C[C@@H](N)CC(C)C 37098577 351462258 /nfs/dbraw/zinc/46/22/58/351462258.db2.gz POUWKSXBHHQLJP-JTQLQIEISA-N 1 1 172.316 1.702 40 0 ADABMO CCCN(C)C[C@@H]([NH3+])[C@@H](C)CC 37098571 351462436 /nfs/dbraw/zinc/46/24/36/351462436.db2.gz YNNRXZCAYJTLGE-VHSXEESVSA-N 1 1 172.316 1.702 40 0 ADABMO CCCN(C)C[C@H]([NH3+])C(C)C 37098574 351462473 /nfs/dbraw/zinc/46/24/73/351462473.db2.gz QZGPJOYWJIJISP-VIFPVBQESA-N 1 1 158.289 1.312 40 0 ADABMO CCCN(C)C[C@H]([NH3+])CC(C)C 37098576 351462767 /nfs/dbraw/zinc/46/27/67/351462767.db2.gz POUWKSXBHHQLJP-SNVBAGLBSA-N 1 1 172.316 1.702 40 0 ADABMO CCC[N@H+](C)C[C@H](N)CC(C)C 37098576 351462771 /nfs/dbraw/zinc/46/27/71/351462771.db2.gz POUWKSXBHHQLJP-SNVBAGLBSA-N 1 1 172.316 1.702 40 0 ADABMO CCC[N@@H+](C)C[C@H](N)CC(C)C 37098576 351462777 /nfs/dbraw/zinc/46/27/77/351462777.db2.gz POUWKSXBHHQLJP-SNVBAGLBSA-N 1 1 172.316 1.702 40 0 ADABMO CC(C)C[NH2+]C[C@H]1CCN(C)C1 37484649 351469724 /nfs/dbraw/zinc/46/97/24/351469724.db2.gz DHWFKEHUODTFEE-SNVBAGLBSA-N 1 1 170.300 1.184 40 0 ADABMO CC(C)C[NH2+]C[C@@H]1CCN(C)C1 37484648 351470030 /nfs/dbraw/zinc/47/00/30/351470030.db2.gz DHWFKEHUODTFEE-JTQLQIEISA-N 1 1 170.300 1.184 40 0 ADABMO CCOc1ccc(C[NH2+]CCN)cc1 37712274 351472080 /nfs/dbraw/zinc/47/20/80/351472080.db2.gz CYSMHWAQWLQBOI-UHFFFAOYSA-N 1 1 194.278 1.134 40 0 ADABMO CSc1ccc(C[NH2+]CCN)cc1 37712640 351472711 /nfs/dbraw/zinc/47/27/11/351472711.db2.gz MJIISDQJUVYEKE-UHFFFAOYSA-N 1 1 196.319 1.457 40 0 ADABMO CC(C)c1ccc(C[NH2+]CCN)cc1 37712331 351472809 /nfs/dbraw/zinc/47/28/09/351472809.db2.gz DYYVLYQXIVVKEJ-UHFFFAOYSA-N 1 1 192.306 1.858 40 0 ADABMO [NH3+]CCCNCc1ccsc1 37713135 351473185 /nfs/dbraw/zinc/47/31/85/351473185.db2.gz NVTGWHWIWNHXGQ-UHFFFAOYSA-N 1 1 170.281 1.187 40 0 ADABMO O[C@@H]1CC[N@@H+](Cc2ccccc2F)C1 38538685 351481878 /nfs/dbraw/zinc/48/18/78/351481878.db2.gz SSHJXUNSHLAVKH-SNVBAGLBSA-N 1 1 195.237 1.392 40 0 ADABMO O[C@H]1CC[N@@H+](Cc2cccc(F)c2)C1 38538835 351481949 /nfs/dbraw/zinc/48/19/49/351481949.db2.gz XJARABCWDAAXPW-NSHDSACASA-N 1 1 195.237 1.392 40 0 ADABMO O[C@H]1CC[N@@H+](Cc2ccccc2F)C1 38538681 351482047 /nfs/dbraw/zinc/48/20/47/351482047.db2.gz SSHJXUNSHLAVKH-JTQLQIEISA-N 1 1 195.237 1.392 40 0 ADABMO O[C@@H]1CC[N@@H+](Cc2cccc(F)c2)C1 38538837 351482378 /nfs/dbraw/zinc/48/23/78/351482378.db2.gz XJARABCWDAAXPW-LLVKDONJSA-N 1 1 195.237 1.392 40 0 ADABMO CC(C)C[N@H+]1CCC[C@H]1CN 38665877 351483458 /nfs/dbraw/zinc/48/34/58/351483458.db2.gz NLURJNHWDOYZEK-VIFPVBQESA-N 1 1 156.273 1.066 40 0 in-vitro ADABMO O=Cc1cccn2c[nH+]cc12 38915928 351484094 /nfs/dbraw/zinc/48/40/94/351484094.db2.gz QYDRDWLSMBNJQR-UHFFFAOYSA-N 1 1 146.149 1.147 40 0 ADABMO CC[C@@H](C)[N@H+]1CCN[C@H](C)C1 39113527 351492367 /nfs/dbraw/zinc/49/23/67/351492367.db2.gz GTRVUQXTTDDQGF-RKDXNWHRSA-N 1 1 156.273 1.079 40 0 ADABMO CC[C@@H](C)N1CC[NH2+][C@H](C)C1 39113527 351492368 /nfs/dbraw/zinc/49/23/68/351492368.db2.gz GTRVUQXTTDDQGF-RKDXNWHRSA-N 1 1 156.273 1.079 40 0 ADABMO O[C@H]1CC[N@H+](C2CCCCC2)C1 39631962 351503179 /nfs/dbraw/zinc/50/31/79/351503179.db2.gz BMNGGBHHOBJIAP-JTQLQIEISA-N 1 1 169.268 1.386 40 0 ADABMO CC[C@@H](C)NCC[NH2+][C@H](C)CC 39712268 351504623 /nfs/dbraw/zinc/50/46/23/351504623.db2.gz MLUUZUJIIRYWBJ-NXEZZACHSA-N 1 1 172.316 1.763 40 0 ADABMO CC[C@@H](C)[NH2+]CCNC(C)(C)C 39712278 351504890 /nfs/dbraw/zinc/50/48/90/351504890.db2.gz GBXURJHTVALXAL-SECBINFHSA-N 1 1 172.316 1.763 40 0 ADABMO CC[C@@H](C)NCC[NH2+]C(C)(C)C 39712278 351504893 /nfs/dbraw/zinc/50/48/93/351504893.db2.gz GBXURJHTVALXAL-SECBINFHSA-N 1 1 172.316 1.763 40 0 ADABMO O[C@H]1CCC[N@@H+](Cc2ccncc2)C1 40434815 351507092 /nfs/dbraw/zinc/50/70/92/351507092.db2.gz PHQHUUFCECELJJ-NSHDSACASA-N 1 1 192.262 1.038 40 0 ADABMO O[C@@H]1CCC[N@@H+](Cc2ccncc2)C1 40434817 351507101 /nfs/dbraw/zinc/50/71/01/351507101.db2.gz PHQHUUFCECELJJ-LLVKDONJSA-N 1 1 192.262 1.038 40 0 ADABMO CC(C)CC[N@H+]1CCNC[C@@H]1C 41168383 351517263 /nfs/dbraw/zinc/51/72/63/351517263.db2.gz PEZCGMPPLNBFLJ-JTQLQIEISA-N 1 1 170.300 1.326 40 0 ADABMO CC(C)CCN1CC[NH2+]C[C@@H]1C 41168383 351517265 /nfs/dbraw/zinc/51/72/65/351517265.db2.gz PEZCGMPPLNBFLJ-JTQLQIEISA-N 1 1 170.300 1.326 40 0 ADABMO CC(C)CC[N@H+]1CCNC[C@H]1C 41168381 351517647 /nfs/dbraw/zinc/51/76/47/351517647.db2.gz PEZCGMPPLNBFLJ-SNVBAGLBSA-N 1 1 170.300 1.326 40 0 ADABMO CC(C)CCN1CC[NH2+]C[C@H]1C 41168381 351517651 /nfs/dbraw/zinc/51/76/51/351517651.db2.gz PEZCGMPPLNBFLJ-SNVBAGLBSA-N 1 1 170.300 1.326 40 0 ADABMO C[C@@H]1CC[N@@H+]([C@@H]2CCC[C@@H]2N)C1 42372047 351521250 /nfs/dbraw/zinc/52/12/50/351521250.db2.gz UKNPISGILUFJRN-KXUCPTDWSA-N 1 1 168.284 1.208 40 0 ADABMO C[C@@H]1CC[N@H+]([C@@H]2CCC[C@@H]2N)C1 42372047 351521254 /nfs/dbraw/zinc/52/12/54/351521254.db2.gz UKNPISGILUFJRN-KXUCPTDWSA-N 1 1 168.284 1.208 40 0 ADABMO OCC[N@@H+](Cc1ccsc1)C1CC1 42469780 351522000 /nfs/dbraw/zinc/52/20/00/351522000.db2.gz VWTOPBWBEPHJCE-UHFFFAOYSA-N 1 1 197.303 1.705 40 0 ADABMO OCC[N@@H+](Cc1ccco1)C1CC1 42693166 351524121 /nfs/dbraw/zinc/52/41/21/351524121.db2.gz WMXBCDGZLTUQMW-UHFFFAOYSA-N 1 1 181.235 1.236 40 0 ADABMO CC(C)C[N@H+]1C[C@@H]2C[C@H](C1)C2=O 47845168 351546363 /nfs/dbraw/zinc/54/63/63/351546363.db2.gz WZVIUXSENTVZAE-DTORHVGOSA-N 1 1 167.252 1.163 40 0 ADABMO CC(C)OC(=O)C[NH+]1CCCC1 49633293 351549062 /nfs/dbraw/zinc/54/90/62/351549062.db2.gz RXGLYNWHTPIEBZ-UHFFFAOYSA-N 1 1 171.240 1.034 40 0 ADABMO OCC[N@@H+](Cc1ccncc1)C1CC1 50103999 351551839 /nfs/dbraw/zinc/55/18/39/351551839.db2.gz LNSKFLJMALYDNV-UHFFFAOYSA-N 1 1 192.262 1.038 40 0 ADABMO OCC[N@@H+](Cc1ccccn1)C1CC1 50103987 351551902 /nfs/dbraw/zinc/55/19/02/351551902.db2.gz MUDPIBIQDSURKV-UHFFFAOYSA-N 1 1 192.262 1.038 40 0 ADABMO OCC[N@@H+](Cc1cccnc1)C1CC1 50103988 351551977 /nfs/dbraw/zinc/55/19/77/351551977.db2.gz IEEPJQNRPNDUFK-UHFFFAOYSA-N 1 1 192.262 1.038 40 0 ADABMO OC[C@@H]1CCC[N@H+]1Cc1ccsc1 50116747 351552041 /nfs/dbraw/zinc/55/20/41/351552041.db2.gz ODDSFHWFRMLZNK-JTQLQIEISA-N 1 1 197.303 1.705 40 0 ADABMO OC[C@@H]1CCC[N@H+](C2CCCC2)C1 50104333 351552085 /nfs/dbraw/zinc/55/20/85/351552085.db2.gz UVMINPULCISYMD-SNVBAGLBSA-N 1 1 183.295 1.633 40 0 ADABMO OC[C@H]1CCC[N@H+](C2CCCC2)C1 50104332 351552154 /nfs/dbraw/zinc/55/21/54/351552154.db2.gz UVMINPULCISYMD-JTQLQIEISA-N 1 1 183.295 1.633 40 0 ADABMO OC[C@H]1CCC[N@H+]1Cc1ccsc1 50116744 351552158 /nfs/dbraw/zinc/55/21/58/351552158.db2.gz ODDSFHWFRMLZNK-SNVBAGLBSA-N 1 1 197.303 1.705 40 0 ADABMO CCOc1ccc([C@@H](CN)[NH2+]C)cc1 50269822 351552840 /nfs/dbraw/zinc/55/28/40/351552840.db2.gz QIVARPXVECHOAT-LLVKDONJSA-N 1 1 194.278 1.305 40 0 ADABMO CC[C@@H](C)C[N@@H+](CC)CCN 50424239 351554406 /nfs/dbraw/zinc/55/44/06/351554406.db2.gz VFWKLLXJANNXRE-SECBINFHSA-N 1 1 158.289 1.313 40 0 in-vitro ADABMO CC[C@@H](C)CN(CC)CC[NH3+] 50424239 351554409 /nfs/dbraw/zinc/55/44/09/351554409.db2.gz VFWKLLXJANNXRE-SECBINFHSA-N 1 1 158.289 1.313 40 0 in-vitro ADABMO C[C@@H]1CC[N@@H+](CCN)[C@H](C)C1 51729272 351559179 /nfs/dbraw/zinc/55/91/79/351559179.db2.gz VUFICTAFAQCUJY-RKDXNWHRSA-N 1 1 156.273 1.066 40 0 in-vitro ADABMO C[C@@H]1CCN(CC[NH3+])[C@H](C)C1 51729272 351559182 /nfs/dbraw/zinc/55/91/82/351559182.db2.gz VUFICTAFAQCUJY-RKDXNWHRSA-N 1 1 156.273 1.066 40 0 in-vitro ADABMO CCC[N@H+]1CCC[C@H]1CCCO 52761843 351567965 /nfs/dbraw/zinc/56/79/65/351567965.db2.gz XWZOMVFPUZRUGK-JTQLQIEISA-N 1 1 171.284 1.633 40 0 ADABMO CCOc1ccc(C(=O)C[NH3+])cc1 53278230 351569900 /nfs/dbraw/zinc/56/99/00/351569900.db2.gz LRFZWCCZZPOAEN-UHFFFAOYSA-N 1 1 179.219 1.227 40 0 ADABMO 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