smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH+]cn(C[C@@H]2C[NH2+]C[C@H]2C)c1C 721074631 674076585 /nfs/dbraw/zinc/07/65/85/674076585.db2.gz QJJHNYBGUCDVCA-KCJUWKMLSA-N 2 1 193.294 1.355 40 0 ADABMP C[C@H](C[NH2+]CC[NH3+])C[Si](C)(C)C 195759549 582652200 /nfs/dbraw/zinc/65/22/00/582652200.db2.gz HREVEWZWRBQXGB-SECBINFHSA-N 2 1 188.391 1.509 40 0 ADABMP C[N@H+]1CCCN(c2cc[nH+]cc2)CC1 202885563 582693363 /nfs/dbraw/zinc/69/33/63/582693363.db2.gz PAMYKALPOPNYNL-UHFFFAOYSA-N 2 1 191.278 1.224 40 0 ADABMP CC[N@H+]1CC[C@@](C[NH3+])(C(C)(C)C)C1 866702856 583332085 /nfs/dbraw/zinc/33/20/85/583332085.db2.gz HHPHFHDCAYPLGF-NSHDSACASA-N 2 1 184.327 1.703 40 0 ADABMP CC[N@H+]1CC[C@](C[NH3+])(C(C)(C)C)C1 866702824 583332135 /nfs/dbraw/zinc/33/21/35/583332135.db2.gz HHPHFHDCAYPLGF-LLVKDONJSA-N 2 1 184.327 1.703 40 0 ADABMP CC[C@H]([NH3+])C[NH2+]Cc1ccccc1 40409778 490014806 /nfs/dbraw/zinc/01/48/06/490014806.db2.gz DOOLCPGRICHIGU-NSHDSACASA-N 2 1 178.279 1.514 40 0 ADABMP CC[C@@H]([NH3+])C[NH2+]Cc1ccccc1 40409782 490014845 /nfs/dbraw/zinc/01/48/45/490014845.db2.gz DOOLCPGRICHIGU-LLVKDONJSA-N 2 1 178.279 1.514 40 0 ADABMP Cc1cc[nH+]c(N2CCC([NH3+])CC2)c1 40434878 132189929 /nfs/dbraw/zinc/18/99/29/132189929.db2.gz VAJDYVMCSISGEJ-UHFFFAOYSA-N 2 1 191.278 1.318 40 0 ADABMP CC(C)[N@H+](C)C[C@@H]1CCCC[NH2+]1 19489301 343056564 /nfs/dbraw/zinc/05/65/64/343056564.db2.gz RSIIUTDXORTJRF-JTQLQIEISA-N 2 1 170.300 1.469 40 0 ADABMP CC(C)[N@@H+](C)C[C@@H]1CCCC[NH2+]1 19489301 343056565 /nfs/dbraw/zinc/05/65/65/343056565.db2.gz RSIIUTDXORTJRF-JTQLQIEISA-N 2 1 170.300 1.469 40 0 ADABMP C[C@H]1CCCC[N@H+]1CCC(N)=[NH2+] 19507547 343056569 /nfs/dbraw/zinc/05/65/69/343056569.db2.gz BYNSIDRUIQHRPL-QMMMGPOBSA-N 2 1 169.272 1.187 40 0 ADABMP CC(C)[N@@H+](C)C[C@H]1CCCC[NH2+]1 19489302 343056626 /nfs/dbraw/zinc/05/66/26/343056626.db2.gz RSIIUTDXORTJRF-SNVBAGLBSA-N 2 1 170.300 1.469 40 0 ADABMP CCCC[NH2+]C[C@@H]1CCC[N@@H+]1CC 19960677 343065344 /nfs/dbraw/zinc/06/53/44/343065344.db2.gz BGBHXJDIZKARKU-NSHDSACASA-N 2 1 184.327 1.860 40 0 ADABMP CCCC[NH2+]C[C@@H]1CCC[N@H+]1CC 19960677 343065345 /nfs/dbraw/zinc/06/53/45/343065345.db2.gz BGBHXJDIZKARKU-NSHDSACASA-N 2 1 184.327 1.860 40 0 ADABMP CC[C@H](C)[NH2+]C1CC[NH+](C)CC1 19881890 343063424 /nfs/dbraw/zinc/06/34/24/343063424.db2.gz DCMZOQRQZDUDLV-VIFPVBQESA-N 2 1 170.300 1.469 40 0 ADABMP C[n+]1cccc([C@H]2CCC[N@@H+]2C)c1 22063424 343077927 /nfs/dbraw/zinc/07/79/27/343077927.db2.gz HIOROZIUERMMRQ-LLVKDONJSA-N 2 1 177.271 1.278 40 0 world ADABMP CCC[NH2+]C[C@H]1CCC[N@@H+]1C(C)C 22073429 343078430 /nfs/dbraw/zinc/07/84/30/343078430.db2.gz DFSRBZYZTFUOBP-LLVKDONJSA-N 2 1 184.327 1.859 40 0 ADABMP CCC[NH2+]C[C@H]1CCC[N@H+]1C(C)C 22073429 343078431 /nfs/dbraw/zinc/07/84/31/343078431.db2.gz DFSRBZYZTFUOBP-LLVKDONJSA-N 2 1 184.327 1.859 40 0 ADABMP CCC[N@@H+]1CCC[C@@H]1C[NH2+]CC 22073400 343078501 /nfs/dbraw/zinc/07/85/01/343078501.db2.gz YTLAIQCFJUCYQJ-SNVBAGLBSA-N 2 1 170.300 1.470 40 0 ADABMP CCC[N@H+]1CCC[C@@H]1C[NH2+]CC 22073400 343078502 /nfs/dbraw/zinc/07/85/02/343078502.db2.gz YTLAIQCFJUCYQJ-SNVBAGLBSA-N 2 1 170.300 1.470 40 0 ADABMP C[n+]1cccc([C@@H]2CCC[N@@H+]2C)c1 31259460 343092737 /nfs/dbraw/zinc/09/27/37/343092737.db2.gz HIOROZIUERMMRQ-NSHDSACASA-N 2 1 177.271 1.278 40 0 world ADABMP CCc1[nH+]c(C)cn1CCC[NH3+] 34288714 343115711 /nfs/dbraw/zinc/11/57/11/343115711.db2.gz RRRFYVICSDBPKH-UHFFFAOYSA-N 2 1 167.256 1.103 40 0 ADABMP CCC[N@H+](C)C[C@@H]1CCCC[NH2+]1 37098581 343159730 /nfs/dbraw/zinc/15/97/30/343159730.db2.gz WDQGEGVMNVDAFW-JTQLQIEISA-N 2 1 170.300 1.470 40 0 ADABMP CCC[N@@H+](C)C[C@@H]1CCCC[NH2+]1 37098581 343159731 /nfs/dbraw/zinc/15/97/31/343159731.db2.gz WDQGEGVMNVDAFW-JTQLQIEISA-N 2 1 170.300 1.470 40 0 ADABMP CCC[N@@H+](C)CC1([NH3+])CCCCC1 37098556 343159769 /nfs/dbraw/zinc/15/97/69/343159769.db2.gz HGGLESPOOKAJHP-UHFFFAOYSA-N 2 1 184.327 1.990 40 0 ADABMP CC(C)[NH2+]CC[NH2+]C(C)(C)C 39712277 343214100 /nfs/dbraw/zinc/21/41/00/343214100.db2.gz ALMJZLRAQFQUAS-UHFFFAOYSA-N 2 1 158.289 1.373 40 0 ADABMP [NH3+][C@H]1C[NH2+]CC[C@H]1c1ccc(F)cc1 44136257 343261414 /nfs/dbraw/zinc/26/14/14/343261414.db2.gz OYJVKDXIVAYFTH-QWRGUYRKSA-N 2 1 194.253 1.230 40 0 ADABMP [NH3+][C@@H]1C[NH2+]CC[C@H]1c1ccc(F)cc1 44136263 343261436 /nfs/dbraw/zinc/26/14/36/343261436.db2.gz OYJVKDXIVAYFTH-WDEREUQCSA-N 2 1 194.253 1.230 40 0 ADABMP [NH3+][C@@H]1C[NH2+]CC[C@@H]1c1ccc(F)cc1 44136265 343261460 /nfs/dbraw/zinc/26/14/60/343261460.db2.gz OYJVKDXIVAYFTH-GHMZBOCLSA-N 2 1 194.253 1.230 40 0 ADABMP CCCC[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 47845167 343273183 /nfs/dbraw/zinc/27/31/83/343273183.db2.gz JHMXTLXVCHIQMC-ULKQDVFKSA-N 2 1 168.284 1.066 40 0 ADABMP CCC[N@@H+](C)CCCCC[NH3+] 49580654 343276215 /nfs/dbraw/zinc/27/62/15/343276215.db2.gz GBOUOCMLTNNQCU-UHFFFAOYSA-N 2 1 158.289 1.457 40 0 ADABMP CCC(CC)(C[NH3+])[NH2+]C1CC1 50271078 343280607 /nfs/dbraw/zinc/28/06/07/343280607.db2.gz WVYQRAILZDBBNC-UHFFFAOYSA-N 2 1 156.273 1.256 40 0 ADABMP C[N@H+]1CCC[C@@H](C[NH2+]C2CC2)C1 53656278 343314813 /nfs/dbraw/zinc/31/48/13/343314813.db2.gz VGROONCVYQCBOJ-VIFPVBQESA-N 2 1 168.284 1.080 40 0 ADABMP C[NH+](C)CCC[NH2+]Cc1ccsc1 58099923 343338945 /nfs/dbraw/zinc/33/89/45/343338945.db2.gz JOFBHOZVVJUJGN-UHFFFAOYSA-N 2 1 198.335 1.789 40 0 ADABMP C[N@H+]1CCc2sc(C[NH3+])cc2C1 82635400 343608506 /nfs/dbraw/zinc/60/85/06/343608506.db2.gz OGKSHLXPCKPWIW-UHFFFAOYSA-N 2 1 182.292 1.195 40 0 ADABMP CCc1[nH+]c(CC[NH3+])c2n1CCCC2 83982809 343629542 /nfs/dbraw/zinc/62/95/42/343629542.db2.gz JLGJJFVWWAWEJK-UHFFFAOYSA-N 2 1 193.294 1.283 40 0 ADABMP C1=[NH+]CCC[N@H+]2CCCC[C@H]12 1759542 166081172 /nfs/dbraw/zinc/08/11/72/166081172.db2.gz KWPQTFXULUUCGD-SECBINFHSA-N 2 1 152.241 1.315 40 0 ADABMP C1=[NH+]CCC[N@@H+]2CCCC[C@H]12 1759542 166081175 /nfs/dbraw/zinc/08/11/75/166081175.db2.gz KWPQTFXULUUCGD-SECBINFHSA-N 2 1 152.241 1.315 40 0 ADABMP C1=[NH+]CCC[N@H+]2CCCC[C@@H]12 20231302 166081761 /nfs/dbraw/zinc/08/17/61/166081761.db2.gz KWPQTFXULUUCGD-VIFPVBQESA-N 2 1 152.241 1.315 40 0 ADABMP C1=[NH+]CCC[N@@H+]2CCCC[C@@H]12 20231302 166081763 /nfs/dbraw/zinc/08/17/63/166081763.db2.gz KWPQTFXULUUCGD-VIFPVBQESA-N 2 1 152.241 1.315 40 0 ADABMP C1CCC([N@H+]2CC[C@H]3C[NH2+]C[C@H]32)CC1 96054123 166086759 /nfs/dbraw/zinc/08/67/59/166086759.db2.gz NYESACWTAUUNIB-CMPLNLGQSA-N 2 1 194.322 1.613 40 0 ADABMP C1CCC(C[N@H+]2CC[C@H]3C[NH2+]C[C@H]32)C1 96054120 166086936 /nfs/dbraw/zinc/08/69/36/166086936.db2.gz LIHBBLKYWQHWFG-NWDGAFQWSA-N 2 1 194.322 1.470 40 0 ADABMP C1CCC([N@H+]2C[C@@H]3C[NH2+]C[C@@H]3C2)C1 85282052 166087038 /nfs/dbraw/zinc/08/70/38/166087038.db2.gz CVFHKZGZKSRXDO-AOOOYVTPSA-N 2 1 180.295 1.080 40 0 ADABMP C1CCC([N@@H+]2C[C@@H]3C[NH2+]C[C@@H]3C2)CC1 39348986 166087944 /nfs/dbraw/zinc/08/79/44/166087944.db2.gz YEPWBBADTLMVMH-PHIMTYICSA-N 2 1 194.322 1.470 40 0 ADABMP C1CC[N@H+]2C[C@@H]3C[NH2+]C[C@@H](C3)[C@H]2C1 8764780 166090926 /nfs/dbraw/zinc/09/09/26/166090926.db2.gz XJIDULRGKIKAHC-HBNTYKKESA-N 2 1 180.295 1.080 40 0 biogenic ADABMP C1C[N@H+](CC2CC2)[C@@]2(C1)CC[NH2+]C2 96203048 166095753 /nfs/dbraw/zinc/09/57/53/166095753.db2.gz PZTYNEQPTJFJAO-NSHDSACASA-N 2 1 180.295 1.224 40 0 ADABMP C1C[N@H+](CC2CC2)[C@]2(C1)CC[NH2+]C2 96203049 166096383 /nfs/dbraw/zinc/09/63/83/166096383.db2.gz PZTYNEQPTJFJAO-LLVKDONJSA-N 2 1 180.295 1.224 40 0 ADABMP C1C[NH2+]C[C@]2(C1)CC[N@H+]2CC1CC1 96050965 166097920 /nfs/dbraw/zinc/09/79/20/166097920.db2.gz ZIJLPEIAAPRBGJ-NSHDSACASA-N 2 1 180.295 1.224 40 0 ADABMP C1C[NH2+]C[C@]2(C1)CC[N@@H+]2CC1CC1 96050965 166097921 /nfs/dbraw/zinc/09/79/21/166097921.db2.gz ZIJLPEIAAPRBGJ-NSHDSACASA-N 2 1 180.295 1.224 40 0 ADABMP CC(C)(C)[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 47845173 166359038 /nfs/dbraw/zinc/35/90/38/166359038.db2.gz KOBBIZUHSYCCIG-JVHMLUBASA-N 2 1 168.284 1.064 40 0 ADABMP CC(C)[C@@H](C)[NH2+]C1CC[NH+](C)CC1 20306196 166573398 /nfs/dbraw/zinc/57/33/98/166573398.db2.gz BYUZEVHHLSRTGH-SNVBAGLBSA-N 2 1 184.327 1.715 40 0 ADABMP CC(C)c1[nH+]ccn1C1CC[NH2+]CC1 43501218 166644830 /nfs/dbraw/zinc/64/48/30/166644830.db2.gz NLSWJDDZGOWSCJ-UHFFFAOYSA-N 2 1 193.294 1.931 40 0 ADABMP CCC[C@@H]([NH3+])C[NH+]1CCCCC1 36873575 167044834 /nfs/dbraw/zinc/04/48/34/167044834.db2.gz LEUJBEWYZOQWEN-SNVBAGLBSA-N 2 1 170.300 1.600 40 0 ADABMP CCC[C@H]([NH3+])C[NH+]1CCCCC1 36873574 167081997 /nfs/dbraw/zinc/08/19/97/167081997.db2.gz LEUJBEWYZOQWEN-JTQLQIEISA-N 2 1 170.300 1.600 40 0 ADABMP CCCc1nc(NCC[NH3+])cc(C)[nH+]1 8731068 167109429 /nfs/dbraw/zinc/10/94/29/167109429.db2.gz HKRQPFJRXYGIOK-UHFFFAOYSA-N 2 1 194.282 1.108 40 0 ADABMP CC[NH+](CC)CC[n+]1ccccc1 1737420 167166083 /nfs/dbraw/zinc/16/60/83/167166083.db2.gz URJNDGLPCRTHLA-UHFFFAOYSA-N 2 1 179.287 1.316 40 0 ADABMP CC[NH+](CC)C[C@H]1CCCCC[NH2+]1 39706239 167169841 /nfs/dbraw/zinc/16/98/41/167169841.db2.gz IQRUHWOHXDKZDC-LLVKDONJSA-N 2 1 184.327 1.860 40 0 in-vitro ADABMP CC[NH+](CC)C[C@@H]1CCCCC[NH2+]1 39706238 167170759 /nfs/dbraw/zinc/17/07/59/167170759.db2.gz IQRUHWOHXDKZDC-NSHDSACASA-N 2 1 184.327 1.860 40 0 in-vitro ADABMP CC[N@@H+]1CCCC[C@@H]1C[NH2+]C 22073449 167200628 /nfs/dbraw/zinc/20/06/28/167200628.db2.gz OIYXOFNKZCMZBM-SECBINFHSA-N 2 1 156.273 1.080 40 0 ADABMP CC[N@H+]1CCCC[C@@H]1C[NH2+]C 22073449 167200630 /nfs/dbraw/zinc/20/06/30/167200630.db2.gz OIYXOFNKZCMZBM-SECBINFHSA-N 2 1 156.273 1.080 40 0 ADABMP CC[N@@H+]1CCCC[C@H]1C[NH2+]C 22073451 167201965 /nfs/dbraw/zinc/20/19/65/167201965.db2.gz OIYXOFNKZCMZBM-VIFPVBQESA-N 2 1 156.273 1.080 40 0 ADABMP CC[N@H+]1CCCC[C@H]1C[NH2+]C 22073451 167201967 /nfs/dbraw/zinc/20/19/67/167201967.db2.gz OIYXOFNKZCMZBM-VIFPVBQESA-N 2 1 156.273 1.080 40 0 ADABMP CC[N@H+]1CCCCC12CC[NH2+]CC2 96217552 167204122 /nfs/dbraw/zinc/20/41/22/167204122.db2.gz GWOHOEJMWLRSDC-UHFFFAOYSA-N 2 1 182.311 1.614 40 0 ADABMP CC[N@H+]1CCC[C@@H]1[C@@H]1CCC[NH2+]1 51357135 167205293 /nfs/dbraw/zinc/20/52/93/167205293.db2.gz OVYCGVYGAZPFRY-VHSXEESVSA-N 2 1 168.284 1.223 40 0 ADABMP CC[N@H+]1CCC[C@@H]1CCC[NH2+]C 218326268 167205856 /nfs/dbraw/zinc/20/58/56/167205856.db2.gz IEPGYIBDTMTBAM-JTQLQIEISA-N 2 1 170.300 1.470 40 0 ADABMP CC[N@H+]1CCC[C@H]1CCC[NH2+]C 218326327 167206262 /nfs/dbraw/zinc/20/62/62/167206262.db2.gz IEPGYIBDTMTBAM-SNVBAGLBSA-N 2 1 170.300 1.470 40 0 ADABMP CC[N@@H+]1CCC[C@@H]1C[NH2+]CCC1CC1 83926320 167206638 /nfs/dbraw/zinc/20/66/38/167206638.db2.gz MXMFIAKXDDLXBJ-GFCCVEGCSA-N 2 1 196.338 1.860 40 0 ADABMP CC[N@H+]1CCC[C@@H]1C[NH2+]CCC1CC1 83926320 167206641 /nfs/dbraw/zinc/20/66/41/167206641.db2.gz MXMFIAKXDDLXBJ-GFCCVEGCSA-N 2 1 196.338 1.860 40 0 ADABMP CC[N@H+]1CCC[C@H]1[C@@H]1CCC[NH2+]1 51357137 167210329 /nfs/dbraw/zinc/21/03/29/167210329.db2.gz OVYCGVYGAZPFRY-UWVGGRQHSA-N 2 1 168.284 1.223 40 0 ADABMP CC[NH2+]CCC[C@H]1CCC[N@H+]1C 149914713 167261021 /nfs/dbraw/zinc/26/10/21/167261021.db2.gz CJGWRPYKBLZPND-JTQLQIEISA-N 2 1 170.300 1.470 40 0 ADABMP CC[NH2+]CCC[C@H]1CCC[N@H+]1CC 218326489 167262901 /nfs/dbraw/zinc/26/29/01/167262901.db2.gz MBNVPNVYDFPDMH-NSHDSACASA-N 2 1 184.327 1.860 40 0 ADABMP CC[NH2+]CCC[C@@H]1CCC[N@H+]1C 149914475 167263553 /nfs/dbraw/zinc/26/35/53/167263553.db2.gz CJGWRPYKBLZPND-SNVBAGLBSA-N 2 1 170.300 1.470 40 0 ADABMP CC[NH2+]CCC[C@@H]1CCC[N@H+]1CC 218326412 167263588 /nfs/dbraw/zinc/26/35/88/167263588.db2.gz MBNVPNVYDFPDMH-LLVKDONJSA-N 2 1 184.327 1.860 40 0 ADABMP CC[NH2+]C[C@@H](C)[NH+]1CCCC1 22073562 167267647 /nfs/dbraw/zinc/26/76/47/167267647.db2.gz DRRICJWMZVOWBO-SECBINFHSA-N 2 1 156.273 1.080 40 0 ADABMP CC[NH2+]C[C@@H](C)[NH+]1CCCCC1 95080068 167270396 /nfs/dbraw/zinc/27/03/96/167270396.db2.gz UOEPQYSURRRYQF-SNVBAGLBSA-N 2 1 170.300 1.470 40 0 ADABMP CC[NH2+]C[C@@H](C)[NH+](CC)CC 95079702 167270420 /nfs/dbraw/zinc/27/04/20/167270420.db2.gz APEFLKWFOPEUJI-SECBINFHSA-N 2 1 158.289 1.326 40 0 ADABMP CC[NH2+]C[C@H]1CCCC[N@@H+]1C(C)C 84583120 167270652 /nfs/dbraw/zinc/27/06/52/167270652.db2.gz BJVGZBYIOVARHH-LLVKDONJSA-N 2 1 184.327 1.859 40 0 ADABMP CC[NH2+]C[C@H]1CCCC[N@H+]1C(C)C 84583120 167270655 /nfs/dbraw/zinc/27/06/55/167270655.db2.gz BJVGZBYIOVARHH-LLVKDONJSA-N 2 1 184.327 1.859 40 0 ADABMP CC[NH2+]C[C@H]1CCCC[N@@H+]1CC 22073474 167270716 /nfs/dbraw/zinc/27/07/16/167270716.db2.gz XJBLAPBDCPBCQZ-SNVBAGLBSA-N 2 1 170.300 1.470 40 0 ADABMP CC[NH2+]C[C@H]1CCCC[N@H+]1CC 22073474 167270719 /nfs/dbraw/zinc/27/07/19/167270719.db2.gz XJBLAPBDCPBCQZ-SNVBAGLBSA-N 2 1 170.300 1.470 40 0 ADABMP CC[NH2+]C[C@H](C)[NH+]1CCCCC1 95080069 167270961 /nfs/dbraw/zinc/27/09/61/167270961.db2.gz UOEPQYSURRRYQF-JTQLQIEISA-N 2 1 170.300 1.470 40 0 ADABMP CC[NH2+]C[C@@H]1CCCC[N@@H+]1C(C)C 84583119 167271027 /nfs/dbraw/zinc/27/10/27/167271027.db2.gz BJVGZBYIOVARHH-NSHDSACASA-N 2 1 184.327 1.859 40 0 ADABMP CC[NH2+]C[C@@H]1CCCC[N@H+]1C(C)C 84583119 167271030 /nfs/dbraw/zinc/27/10/30/167271030.db2.gz BJVGZBYIOVARHH-NSHDSACASA-N 2 1 184.327 1.859 40 0 ADABMP CC[NH2+]C[C@H](C)[NH+]1CCCC1 22073564 167271622 /nfs/dbraw/zinc/27/16/22/167271622.db2.gz DRRICJWMZVOWBO-VIFPVBQESA-N 2 1 156.273 1.080 40 0 ADABMP CC[NH2+]C[C@@H]1CCC[N@@H+]1C(C)C 22073409 167271644 /nfs/dbraw/zinc/27/16/44/167271644.db2.gz XGJAUQWNMGLSFR-JTQLQIEISA-N 2 1 170.300 1.469 40 0 ADABMP CC[NH2+]C[C@@H]1CCC[N@H+]1C(C)C 22073409 167271646 /nfs/dbraw/zinc/27/16/46/167271646.db2.gz XGJAUQWNMGLSFR-JTQLQIEISA-N 2 1 170.300 1.469 40 0 ADABMP CC[NH2+]C[C@@H]1CCCC[N@@H+]1CC 22073472 167271967 /nfs/dbraw/zinc/27/19/67/167271967.db2.gz XJBLAPBDCPBCQZ-JTQLQIEISA-N 2 1 170.300 1.470 40 0 ADABMP CC[NH2+]C[C@@H]1CCCC[N@H+]1CC 22073472 167271968 /nfs/dbraw/zinc/27/19/68/167271968.db2.gz XJBLAPBDCPBCQZ-JTQLQIEISA-N 2 1 170.300 1.470 40 0 ADABMP CC[NH2+]C[C@H](C)[NH+](CC)CC 95079703 167272510 /nfs/dbraw/zinc/27/25/10/167272510.db2.gz APEFLKWFOPEUJI-VIFPVBQESA-N 2 1 158.289 1.326 40 0 ADABMP CC[NH2+]C[C@H]1CCC[N@@H+]1C(C)C 22073411 167275227 /nfs/dbraw/zinc/27/52/27/167275227.db2.gz XGJAUQWNMGLSFR-SNVBAGLBSA-N 2 1 170.300 1.469 40 0 ADABMP CC[NH2+]C[C@H]1CCC[N@H+]1C(C)C 22073411 167275229 /nfs/dbraw/zinc/27/52/29/167275229.db2.gz XGJAUQWNMGLSFR-SNVBAGLBSA-N 2 1 170.300 1.469 40 0 ADABMP CC[NH2+][C@@H]1CCCC[C@H]1[NH+](C)C 43816112 167290661 /nfs/dbraw/zinc/29/06/61/167290661.db2.gz QMPRWGGPDFGRGV-NXEZZACHSA-N 2 1 170.300 1.469 40 0 ADABMP CC[NH2+][C@@H]1CCCC[C@@H]1[NH+](C)C 43816110 167291392 /nfs/dbraw/zinc/29/13/92/167291392.db2.gz QMPRWGGPDFGRGV-ZJUUUORDSA-N 2 1 170.300 1.469 40 0 ADABMP CC[NH2+][C@H]1CCCC[C@@H]1[NH+](C)C 43816111 167300895 /nfs/dbraw/zinc/30/08/95/167300895.db2.gz QMPRWGGPDFGRGV-UWVGGRQHSA-N 2 1 170.300 1.469 40 0 ADABMP CC[NH2+][C@H]1CCCC[C@H]1[NH+](C)C 43816113 167301556 /nfs/dbraw/zinc/30/15/56/167301556.db2.gz QMPRWGGPDFGRGV-VHSXEESVSA-N 2 1 170.300 1.469 40 0 ADABMP CC[N@@H+]1CCC[C@H]1C[NH2+]CCC1CC1 83926321 167208853 /nfs/dbraw/zinc/20/88/53/167208853.db2.gz MXMFIAKXDDLXBJ-LBPRGKRZSA-N 2 1 196.338 1.860 40 0 ADABMP CC[N@H+]1CCC[C@H]1C[NH2+]CCC1CC1 83926321 167208857 /nfs/dbraw/zinc/20/88/57/167208857.db2.gz MXMFIAKXDDLXBJ-LBPRGKRZSA-N 2 1 196.338 1.860 40 0 ADABMP C[NH2+]CCC[C@H]1CCC[N@H+]1C 203894796 167993831 /nfs/dbraw/zinc/99/38/31/167993831.db2.gz FOGGQBDCNSDMGW-VIFPVBQESA-N 2 1 156.273 1.080 40 0 ADABMP C[NH2+]C[C@@H](C)[NH+]1CCCCC1 22073572 168003517 /nfs/dbraw/zinc/00/35/17/168003517.db2.gz QMZHYUUMKOYFBY-SECBINFHSA-N 2 1 156.273 1.080 40 0 ADABMP C[NH2+]C[C@@H]1CCC[N@H+]1C(C)C 22029283 168006426 /nfs/dbraw/zinc/00/64/26/168006426.db2.gz WVHPHXPWMKBLQA-VIFPVBQESA-N 2 1 156.273 1.079 40 0 ADABMP C[NH2+]C[C@@H]1CCC[N@@H+](CC2CC2)C1 11888637 168006526 /nfs/dbraw/zinc/00/65/26/168006526.db2.gz DSCVKKYLJBXVIA-NSHDSACASA-N 2 1 182.311 1.328 40 0 ADABMP C[NH2+]C[C@H](C)[NH+]1CCCCC1 22073574 168009369 /nfs/dbraw/zinc/00/93/69/168009369.db2.gz QMZHYUUMKOYFBY-VIFPVBQESA-N 2 1 156.273 1.080 40 0 ADABMP C[NH2+]C[C@H]1CCC[N@@H+](CC2CC2)C1 11888641 168012342 /nfs/dbraw/zinc/01/23/42/168012342.db2.gz DSCVKKYLJBXVIA-LLVKDONJSA-N 2 1 182.311 1.328 40 0 ADABMP C[NH2+]C[C@H]1CCC[N@H+]1C(C)C 22073394 168012888 /nfs/dbraw/zinc/01/28/88/168012888.db2.gz WVHPHXPWMKBLQA-SECBINFHSA-N 2 1 156.273 1.079 40 0 ADABMP C[NH2+][C@@H](C)C[NH+]1CCCCC1 22073593 168031917 /nfs/dbraw/zinc/03/19/17/168031917.db2.gz IQCHJZSBIAVNGG-VIFPVBQESA-N 2 1 156.273 1.080 40 0 in-vitro ADABMP C[NH2+][C@@H]1CCCC[C@@H]1[N@H+](C)C1CC1 95079727 168040272 /nfs/dbraw/zinc/04/02/72/168040272.db2.gz AJKJKFGZIKLHKS-MNOVXSKESA-N 2 1 182.311 1.611 40 0 ADABMP C[NH2+][C@@H]1CCCC[C@@H]1[N@@H+](C)C1CC1 95079727 168040275 /nfs/dbraw/zinc/04/02/75/168040275.db2.gz AJKJKFGZIKLHKS-MNOVXSKESA-N 2 1 182.311 1.611 40 0 ADABMP C[NH2+][C@@H]1CC[N@H+](C)Cc2ccccc21 96509726 168040549 /nfs/dbraw/zinc/04/05/49/168040549.db2.gz BUTAGLCLLZGFOA-GFCCVEGCSA-N 2 1 190.290 1.783 40 0 ADABMP C[NH2+][C@@H]1CC[N@@H+](C)Cc2ccccc21 96509726 168040551 /nfs/dbraw/zinc/04/05/51/168040551.db2.gz BUTAGLCLLZGFOA-GFCCVEGCSA-N 2 1 190.290 1.783 40 0 ADABMP C[NH2+][C@@H]1CCCC[C@H]1[N@H+](C)C1CC1 95079729 168040868 /nfs/dbraw/zinc/04/08/68/168040868.db2.gz AJKJKFGZIKLHKS-GHMZBOCLSA-N 2 1 182.311 1.611 40 0 ADABMP C[NH2+][C@@H]1CCCC[C@H]1[N@@H+](C)C1CC1 95079729 168040871 /nfs/dbraw/zinc/04/08/71/168040871.db2.gz AJKJKFGZIKLHKS-GHMZBOCLSA-N 2 1 182.311 1.611 40 0 ADABMP C[NH2+][C@@H]1CCC[N@@H+]2CCCC[C@H]12 83255413 168040969 /nfs/dbraw/zinc/04/09/69/168040969.db2.gz HWLXBPBFWALHTP-NXEZZACHSA-N 2 1 168.284 1.223 40 0 ADABMP C[NH2+][C@@H]1CCC[N@H+]2CCCC[C@H]12 83255413 168040972 /nfs/dbraw/zinc/04/09/72/168040972.db2.gz HWLXBPBFWALHTP-NXEZZACHSA-N 2 1 168.284 1.223 40 0 ADABMP C[NH2+][C@@H]1CCCC[C@@H]1[NH+](C)C 95079622 168041511 /nfs/dbraw/zinc/04/15/11/168041511.db2.gz MGFSHCOCJMZNSV-BDAKNGLRSA-N 2 1 156.273 1.079 40 0 ADABMP C[NH2+][C@H]1CC[C@H]([N@@H+](C)C2CC2)CC1 242581667 168042878 /nfs/dbraw/zinc/04/28/78/168042878.db2.gz OBBYPLVJNQWUFV-MGCOHNPYSA-N 2 1 182.311 1.611 40 0 ADABMP C[NH2+][C@H]1CC[C@H]([N@@H+](C)C(C)C)CC1 100178734 168043298 /nfs/dbraw/zinc/04/32/98/168043298.db2.gz KCWOJKXMIGGBAT-PHIMTYICSA-N 2 1 184.327 1.857 40 0 ADABMP C[NH2+][C@H]1CC[C@H]([N@@H+](C)C2CC2)CC1 100178700 168043820 /nfs/dbraw/zinc/04/38/20/168043820.db2.gz OBBYPLVJNQWUFV-AOOOYVTPSA-N 2 1 182.311 1.611 40 0 ADABMP C[NH2+][C@H]1CC[C@H]([N@@H+](C)C(C)C)CC1 242543507 168044093 /nfs/dbraw/zinc/04/40/93/168044093.db2.gz KCWOJKXMIGGBAT-XYPYZODXSA-N 2 1 184.327 1.857 40 0 ADABMP C[NH2+][C@H](C)C[NH+]1CCCCC1 22073595 168049888 /nfs/dbraw/zinc/04/98/88/168049888.db2.gz IQCHJZSBIAVNGG-SECBINFHSA-N 2 1 156.273 1.080 40 0 in-vitro ADABMP C[NH2+][C@H]1CCCC[C@@H]1[N@H+](C)C1CC1 95079728 168056360 /nfs/dbraw/zinc/05/63/60/168056360.db2.gz AJKJKFGZIKLHKS-QWRGUYRKSA-N 2 1 182.311 1.611 40 0 ADABMP C[NH2+][C@H]1CCCC[C@@H]1[N@@H+](C)C1CC1 95079728 168056361 /nfs/dbraw/zinc/05/63/61/168056361.db2.gz AJKJKFGZIKLHKS-QWRGUYRKSA-N 2 1 182.311 1.611 40 0 ADABMP C[NH2+][C@H]1CCCC[C@H]1[NH+](C)C 95079625 168056979 /nfs/dbraw/zinc/05/69/79/168056979.db2.gz MGFSHCOCJMZNSV-DTWKUNHWSA-N 2 1 156.273 1.079 40 0 ADABMP C[NH2+][C@H]1CC[N@H+](C)Cc2ccccc21 96509727 168057491 /nfs/dbraw/zinc/05/74/91/168057491.db2.gz BUTAGLCLLZGFOA-LBPRGKRZSA-N 2 1 190.290 1.783 40 0 ADABMP C[NH2+][C@H]1CC[N@@H+](C)Cc2ccccc21 96509727 168057492 /nfs/dbraw/zinc/05/74/92/168057492.db2.gz BUTAGLCLLZGFOA-LBPRGKRZSA-N 2 1 190.290 1.783 40 0 ADABMP C[NH2+][C@H]1CCCC[C@H]1[N@H+](C)C1CC1 95079730 168057897 /nfs/dbraw/zinc/05/78/97/168057897.db2.gz AJKJKFGZIKLHKS-WDEREUQCSA-N 2 1 182.311 1.611 40 0 ADABMP C[NH2+][C@H]1CCCC[C@H]1[N@@H+](C)C1CC1 95079730 168057900 /nfs/dbraw/zinc/05/79/00/168057900.db2.gz AJKJKFGZIKLHKS-WDEREUQCSA-N 2 1 182.311 1.611 40 0 ADABMP C[NH2+][C@H]1CCC[N@@H+]2CCCC[C@H]12 83255415 168058077 /nfs/dbraw/zinc/05/80/77/168058077.db2.gz HWLXBPBFWALHTP-VHSXEESVSA-N 2 1 168.284 1.223 40 0 ADABMP C[NH2+][C@H]1CCC[N@H+]2CCCC[C@H]12 83255415 168058079 /nfs/dbraw/zinc/05/80/79/168058079.db2.gz HWLXBPBFWALHTP-VHSXEESVSA-N 2 1 168.284 1.223 40 0 ADABMP CNc1cc(C2CC[NH2+]CC2)cc[nH+]1 205684884 168064679 /nfs/dbraw/zinc/06/46/79/168064679.db2.gz HEIPJUJMCDSRDD-UHFFFAOYSA-N 2 1 191.278 1.590 40 0 ADABMP CSCC[C@H]([NH3+])C[NH+]1CCCC1 39794780 168302297 /nfs/dbraw/zinc/30/22/97/168302297.db2.gz JLELFENQKJYEBQ-VIFPVBQESA-N 2 1 188.340 1.163 40 0 ADABMP CSCC[C@@H]([NH3+])C[NH+]1CCCC1 96523849 168302399 /nfs/dbraw/zinc/30/23/99/168302399.db2.gz JLELFENQKJYEBQ-SECBINFHSA-N 2 1 188.340 1.163 40 0 ADABMP C[C@@H](C[NH2+]CC[NH3+])C[Si](C)(C)C 195759548 168348569 /nfs/dbraw/zinc/34/85/69/168348569.db2.gz HREVEWZWRBQXGB-VIFPVBQESA-N 2 1 188.391 1.509 40 0 ADABMP C[C@@H]([NH3+])C[N@@H+]1CC[C@@H]2CCCC[C@@H]2C1 37506293 168362288 /nfs/dbraw/zinc/36/22/88/168362288.db2.gz QCUKLRANIOWJDT-GRYCIOLGSA-N 2 1 196.338 1.846 40 0 ADABMP C[C@@H]([NH3+])C[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 37506293 168362290 /nfs/dbraw/zinc/36/22/90/168362290.db2.gz QCUKLRANIOWJDT-GRYCIOLGSA-N 2 1 196.338 1.846 40 0 ADABMP C[C@@H]([NH3+])CC[N@@H+](C)Cc1ccccc1 35717307 168362864 /nfs/dbraw/zinc/36/28/64/168362864.db2.gz FNLTZOAXHYFOBJ-LLVKDONJSA-N 2 1 192.306 1.856 40 0 ADABMP C[C@@H]([NH3+])CC[N@H+]1CCC[C@@H](C)C1 20429200 168363279 /nfs/dbraw/zinc/36/32/79/168363279.db2.gz QGARHSIQNPMJPI-NXEZZACHSA-N 2 1 170.300 1.456 40 0 ADABMP Cn1c[nH+]c2c1CCC[C@@H]2CC[NH3+] 76087872 169055909 /nfs/dbraw/zinc/05/59/09/169055909.db2.gz BFLVVTRDTJRRHW-MRVPVSSYSA-N 2 1 179.267 1.189 40 0 ADABMP Cn1c[nH+]c2c1CCC[C@H]2CC[NH3+] 76087873 169055914 /nfs/dbraw/zinc/05/59/14/169055914.db2.gz BFLVVTRDTJRRHW-QMMMGPOBSA-N 2 1 179.267 1.189 40 0 ADABMP [NH3+]C1[C@@H]2C[N@@H+](Cc3ccccc3)C[C@H]12 26896060 169173345 /nfs/dbraw/zinc/17/33/45/169173345.db2.gz AWZOKHOIEDMSLL-FOSCPWQOSA-N 2 1 188.274 1.076 40 0 ADABMP [NH3+]CCC[N@H+]1CC[C@@H]2CCCC[C@H]2C1 6760979 169183116 /nfs/dbraw/zinc/18/31/16/169183116.db2.gz VMADRRIRDVTPMA-RYUDHWBXSA-N 2 1 196.338 1.847 40 0 ADABMP [NH3+]CCC[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 6760976 169184085 /nfs/dbraw/zinc/18/40/85/169184085.db2.gz VMADRRIRDVTPMA-NWDGAFQWSA-N 2 1 196.338 1.847 40 0 ADABMP [NH3+]CC[NH2+]CCCc1cccs1 19366094 169190585 /nfs/dbraw/zinc/19/05/85/169190585.db2.gz IVAKKCHUWMZMFK-UHFFFAOYSA-N 2 1 184.308 1.229 40 0 ADABMP [NH3+]CC[C@@H]1CCC[N@H+]1C1CCCC1 72365930 169193326 /nfs/dbraw/zinc/19/33/26/169193326.db2.gz WRVBSSZKSCQNJJ-NSHDSACASA-N 2 1 182.311 1.742 40 0 ADABMP [NH3+]CC[C@H]1CCC[N@H+]1C1CCCC1 72365929 169195948 /nfs/dbraw/zinc/19/59/48/169195948.db2.gz WRVBSSZKSCQNJJ-LLVKDONJSA-N 2 1 182.311 1.742 40 0 ADABMP [NH3+]CC[C@H]1CC[N@H+]1Cc1ccccc1 83324714 169195953 /nfs/dbraw/zinc/19/59/53/169195953.db2.gz IHISNZDNXWSSQM-LBPRGKRZSA-N 2 1 190.290 1.610 40 0 ADABMP [NH3+]Cc1c[nH+]ccc1NCC1CC1 217525575 169227396 /nfs/dbraw/zinc/22/73/96/169227396.db2.gz RGARPPYSXGRBCG-UHFFFAOYSA-N 2 1 177.251 1.362 40 0 ADABMP [NH3+]Cc1c[nH+]ccc1NC1CC1 166358015 169227415 /nfs/dbraw/zinc/22/74/15/169227415.db2.gz ZTXVXJISFCGICL-UHFFFAOYSA-N 2 1 163.224 1.115 40 0 ADABMP [NH3+][C@@H]1CCC[C@@H]1[NH2+]Cc1ccccc1 218874086 169252748 /nfs/dbraw/zinc/25/27/48/169252748.db2.gz MDPPTGSBFLKVRM-NEPJUHHUSA-N 2 1 190.290 1.656 40 0 ADABMP [NH3+][C@@H]1CCC[C@H]1[NH2+]Cc1ccccc1 218874243 169253564 /nfs/dbraw/zinc/25/35/64/169253564.db2.gz MDPPTGSBFLKVRM-VXGBXAGGSA-N 2 1 190.290 1.656 40 0 ADABMP [NH3+][C@@H]1CC[N@H+](CCCC2CCCC2)C1 96523520 169254444 /nfs/dbraw/zinc/25/44/44/169254444.db2.gz DQZZCHVOJUNEMG-GFCCVEGCSA-N 2 1 196.338 1.990 40 0 ADABMP [NH3+][C@@H]1CC[N@@H+](CCCC2CCCC2)C1 96523520 169254445 /nfs/dbraw/zinc/25/44/45/169254445.db2.gz DQZZCHVOJUNEMG-GFCCVEGCSA-N 2 1 196.338 1.990 40 0 ADABMP [NH3+][C@H]1CCC[C@H]1[NH2+]Cc1ccccc1 218874322 169273663 /nfs/dbraw/zinc/27/36/63/169273663.db2.gz MDPPTGSBFLKVRM-NWDGAFQWSA-N 2 1 190.290 1.656 40 0 ADABMP [NH3+][C@H]1CCC[C@@H]1[NH2+]Cc1ccccc1 218874162 169273772 /nfs/dbraw/zinc/27/37/72/169273772.db2.gz MDPPTGSBFLKVRM-RYUDHWBXSA-N 2 1 190.290 1.656 40 0 ADABMP [NH3+][C@H]1CC[N@H+](CCCC2CCCC2)C1 96523519 169274704 /nfs/dbraw/zinc/27/47/04/169274704.db2.gz DQZZCHVOJUNEMG-LBPRGKRZSA-N 2 1 196.338 1.990 40 0 ADABMP [NH3+][C@H]1CC[N@@H+](CCCC2CCCC2)C1 96523519 169274705 /nfs/dbraw/zinc/27/47/05/169274705.db2.gz DQZZCHVOJUNEMG-LBPRGKRZSA-N 2 1 196.338 1.990 40 0 ADABMP Nc1[nH+]cccc1CC1CC[NH2+]CC1 95884426 169308813 /nfs/dbraw/zinc/30/88/13/169308813.db2.gz GGDSLEWRNSYSOZ-UHFFFAOYSA-N 2 1 191.278 1.206 40 0 ADABMP CCCc1[nH+]ccn1C1CC[NH2+]CC1 69964147 171106098 /nfs/dbraw/zinc/10/60/98/171106098.db2.gz JBFQSDPTCIGHKY-UHFFFAOYSA-N 2 1 193.294 1.760 40 0 ADABMP Cn1cc[nH+]c1CC1CC[NH+](C)CC1 72381275 171110890 /nfs/dbraw/zinc/11/08/90/171110890.db2.gz BHTLPEXMKFEAHA-UHFFFAOYSA-N 2 1 193.294 1.304 40 0 ADABMP C1C[NH2+]C[C@@]2(C1)CC[N@H+]2CC1CC1 96050964 171141361 /nfs/dbraw/zinc/14/13/61/171141361.db2.gz ZIJLPEIAAPRBGJ-LLVKDONJSA-N 2 1 180.295 1.224 40 0 ADABMP C1C[NH2+]C[C@@]2(C1)CC[N@@H+]2CC1CC1 96050964 171141363 /nfs/dbraw/zinc/14/13/63/171141363.db2.gz ZIJLPEIAAPRBGJ-LLVKDONJSA-N 2 1 180.295 1.224 40 0 ADABMP C[NH+]1CCC([NH2+]CCCC2CC2)CC1 96528429 171141673 /nfs/dbraw/zinc/14/16/73/171141673.db2.gz DPRYILMKZPUSCT-UHFFFAOYSA-N 2 1 196.338 1.860 40 0 ADABMP [NH3+]C[C@H]1[C@@H]2C[N@H+](C3CCCCC3)C[C@H]12 247656143 171158640 /nfs/dbraw/zinc/15/86/40/171158640.db2.gz PIRBPKLFGNHLNG-CNDDSTCGSA-N 2 1 194.322 1.456 40 0 ADABMP C[N@H+]1CCCCC12CC[NH2+]CC2 82401802 171171517 /nfs/dbraw/zinc/17/15/17/171171517.db2.gz AXAGZESOMYSRME-UHFFFAOYSA-N 2 1 168.284 1.224 40 0 ADABMP C[N@@H+]1CCCC[C@@]12CCC[NH2+]C2 82401804 171171746 /nfs/dbraw/zinc/17/17/46/171171746.db2.gz IZWMIDJXRXVGHX-JTQLQIEISA-N 2 1 168.284 1.224 40 0 ADABMP C[N@H+]1CCCC[C@@]12CCC[NH2+]C2 82401804 171171748 /nfs/dbraw/zinc/17/17/48/171171748.db2.gz IZWMIDJXRXVGHX-JTQLQIEISA-N 2 1 168.284 1.224 40 0 ADABMP C[N@@H+]1CCCC[C@]12CCC[NH2+]C2 82401805 171171800 /nfs/dbraw/zinc/17/18/00/171171800.db2.gz IZWMIDJXRXVGHX-SNVBAGLBSA-N 2 1 168.284 1.224 40 0 ADABMP C[N@H+]1CCCC[C@]12CCC[NH2+]C2 82401805 171171802 /nfs/dbraw/zinc/17/18/02/171171802.db2.gz IZWMIDJXRXVGHX-SNVBAGLBSA-N 2 1 168.284 1.224 40 0 ADABMP [NH3+]C[C@@H]1[C@@H]2C[N@H+](C3CCCCC3)C[C@@H]21 247656147 171187109 /nfs/dbraw/zinc/18/71/09/171187109.db2.gz PIRBPKLFGNHLNG-ZSBIGDGJSA-N 2 1 194.322 1.456 40 0 ADABMP [NH3+]C[C@@H]1[C@@H]2C[N@@H+](CC3CCCC3)C[C@@H]21 247643249 171187433 /nfs/dbraw/zinc/18/74/33/171187433.db2.gz INWUZPBXFFMBAS-ZSBIGDGJSA-N 2 1 194.322 1.313 40 0 ADABMP [NH3+]C[C@H]1[C@@H]2C[N@@H+](CC3CCCC3)C[C@H]12 247643247 171187559 /nfs/dbraw/zinc/18/75/59/171187559.db2.gz INWUZPBXFFMBAS-CNDDSTCGSA-N 2 1 194.322 1.313 40 0 ADABMP C[NH+]1CCC([NH2+]CC2CCC2)CC1 37180289 171216543 /nfs/dbraw/zinc/21/65/43/171216543.db2.gz HLKGTSBZYOUWTB-UHFFFAOYSA-N 2 1 182.311 1.470 40 0 ADABMP C[N@@H+]1CCC[C@]2(C)[NH2+]CCC[C@@H]12 205675997 344374209 /nfs/dbraw/zinc/37/42/09/344374209.db2.gz SURKNTURTJLCPG-ZJUUUORDSA-N 2 1 168.284 1.223 40 0 ADABMP C[N@H+]1C[C@H](C[NH3+])[C@@H](c2cccs2)C1 225607559 344483688 /nfs/dbraw/zinc/48/36/88/344483688.db2.gz WWBQZBDZHCSVKJ-IUCAKERBSA-N 2 1 196.319 1.352 40 0 ADABMP c1ccn2c[nH+]c(C3C[NH2+]C3)c2c1 96260727 351679375 /nfs/dbraw/zinc/67/93/75/351679375.db2.gz WOBZFMCKZQDOGW-UHFFFAOYSA-N 2 1 173.219 1.021 40 0 ADABMP C[NH+]1CCC([NH2+]CC(C)(C)C)CC1 40492321 325602007 /nfs/dbraw/zinc/60/20/07/325602007.db2.gz ZMGOBSQMMVGLCX-UHFFFAOYSA-N 2 1 184.327 1.716 40 0 ADABMP CCCCCC1=[NH+]CCN1CC[NH3+] 1589980 342950015 /nfs/dbraw/zinc/95/00/15/342950015.db2.gz GTKAMMYWHUBNFR-UHFFFAOYSA-N 2 1 183.299 1.240 40 0 ADABMP CCCCC[NH2+]C1CC[NH+](C)CC1 7261208 343017407 /nfs/dbraw/zinc/01/74/07/343017407.db2.gz MBYMNQSOMQWNCN-UHFFFAOYSA-N 2 1 184.327 1.860 40 0 ADABMP Cc1[nH+]ccn1C[C@H]([NH3+])C(C)(C)C 11848632 343025455 /nfs/dbraw/zinc/02/54/55/343025455.db2.gz GSXMDHFAGNZSAN-VIFPVBQESA-N 2 1 181.283 1.565 40 0 ADABMP Cc1[nH+]ccn1C[C@@H]([NH3+])C(C)(C)C 11848631 343025544 /nfs/dbraw/zinc/02/55/44/343025544.db2.gz GSXMDHFAGNZSAN-SECBINFHSA-N 2 1 181.283 1.565 40 0 ADABMP Cc1[nH+]ccn1-c1cccc(C[NH3+])c1 12370672 343029146 /nfs/dbraw/zinc/02/91/46/343029146.db2.gz CECWODAAUDOPCU-UHFFFAOYSA-N 2 1 187.246 1.639 40 0 in-vitro ADABMP C[N@H+]1CC[C@H]([NH3+])[C@@H]2CCCC[C@@H]21 14944580 343040249 /nfs/dbraw/zinc/04/02/49/343040249.db2.gz BLYUFWSKCMEZSN-GUBZILKMSA-N 2 1 168.284 1.208 40 0 ADABMP CCCCC[N@H+]1CCC[NH2+]CC1 19392500 343053839 /nfs/dbraw/zinc/05/38/39/343053839.db2.gz VORLICZMSYQOIA-UHFFFAOYSA-N 2 1 170.300 1.472 40 0 ADABMP CC(C)[N@H+](C)C[C@H]1CCCC[NH2+]1 19489302 343056624 /nfs/dbraw/zinc/05/66/24/343056624.db2.gz RSIIUTDXORTJRF-SNVBAGLBSA-N 2 1 170.300 1.469 40 0 ADABMP C[C@H]1CCC[C@@H](C)[N@H+]1CCC(N)=[NH2+] 19511910 343057151 /nfs/dbraw/zinc/05/71/51/343057151.db2.gz FUKDAHZYZHEYLM-DTORHVGOSA-N 2 1 183.299 1.575 40 0 ADABMP C[NH+](C)CC1([NH3+])CCCCC1 19727528 343058829 /nfs/dbraw/zinc/05/88/29/343058829.db2.gz HTNKDMPOGICBHG-UHFFFAOYSA-N 2 1 156.273 1.210 40 0 ADABMP C[N@@H+](CCC[NH3+])CCc1ccccc1 19834700 343062076 /nfs/dbraw/zinc/06/20/76/343062076.db2.gz QKEGNHZYISEFPA-UHFFFAOYSA-N 2 1 192.306 1.510 40 0 ADABMP CCC[NH2+]C[C@@H]1CCC[N@@H+]1CC 19960669 343065294 /nfs/dbraw/zinc/06/52/94/343065294.db2.gz ZYAIMQZQNRXZAT-JTQLQIEISA-N 2 1 170.300 1.470 40 0 ADABMP CCC[NH2+]C[C@@H]1CCC[N@H+]1CC 19960669 343065295 /nfs/dbraw/zinc/06/52/95/343065295.db2.gz ZYAIMQZQNRXZAT-JTQLQIEISA-N 2 1 170.300 1.470 40 0 ADABMP CCC[NH2+]C[C@H]1CCC[N@@H+]1CC 19960673 343065291 /nfs/dbraw/zinc/06/52/91/343065291.db2.gz ZYAIMQZQNRXZAT-SNVBAGLBSA-N 2 1 170.300 1.470 40 0 ADABMP CCC[NH2+]C[C@H]1CCC[N@H+]1CC 19960673 343065292 /nfs/dbraw/zinc/06/52/92/343065292.db2.gz ZYAIMQZQNRXZAT-SNVBAGLBSA-N 2 1 170.300 1.470 40 0 ADABMP CCCC[NH2+]C[C@H]1CCC[N@@H+]1CC 19960681 343065388 /nfs/dbraw/zinc/06/53/88/343065388.db2.gz BGBHXJDIZKARKU-LLVKDONJSA-N 2 1 184.327 1.860 40 0 ADABMP CCCC[NH2+]C[C@H]1CCC[N@H+]1CC 19960681 343065390 /nfs/dbraw/zinc/06/53/90/343065390.db2.gz BGBHXJDIZKARKU-LLVKDONJSA-N 2 1 184.327 1.860 40 0 ADABMP C[NH+](C)CC[C@H]([NH3+])c1ccc(F)cc1 20273966 343070660 /nfs/dbraw/zinc/07/06/60/343070660.db2.gz JWUZFHYLKAZQPJ-NSHDSACASA-N 2 1 196.269 1.777 40 0 in-vitro ADABMP C[NH+](C)CC[C@@H]([NH3+])c1ccc(F)cc1 20273965 343070785 /nfs/dbraw/zinc/07/07/85/343070785.db2.gz JWUZFHYLKAZQPJ-LLVKDONJSA-N 2 1 196.269 1.777 40 0 in-vitro ADABMP CC(C)[C@H](C)[NH2+]C1CC[NH+](C)CC1 20306199 343071724 /nfs/dbraw/zinc/07/17/24/343071724.db2.gz BYUZEVHHLSRTGH-JTQLQIEISA-N 2 1 184.327 1.715 40 0 ADABMP C[C@H]([NH3+])CC[N@H+]1CCC[C@@H](C)C1 20429201 343073515 /nfs/dbraw/zinc/07/35/15/343073515.db2.gz QGARHSIQNPMJPI-ZJUUUORDSA-N 2 1 170.300 1.456 40 0 ADABMP CCCCCC[N@H+]1CCC[NH2+]CC1 20519686 343073903 /nfs/dbraw/zinc/07/39/03/343073903.db2.gz CLEJIWBZBJQLRW-UHFFFAOYSA-N 2 1 184.327 1.862 40 0 ADABMP CCC[N@@H+]1CCC[C@H]1C[NH2+]CC 22073403 343078024 /nfs/dbraw/zinc/07/80/24/343078024.db2.gz YTLAIQCFJUCYQJ-JTQLQIEISA-N 2 1 170.300 1.470 40 0 ADABMP CCC[N@H+]1CCC[C@H]1C[NH2+]CC 22073403 343078026 /nfs/dbraw/zinc/07/80/26/343078026.db2.gz YTLAIQCFJUCYQJ-JTQLQIEISA-N 2 1 170.300 1.470 40 0 ADABMP CCC[NH2+]C[C@@H]1CCC[N@@H+]1C(C)C 22073427 343078107 /nfs/dbraw/zinc/07/81/07/343078107.db2.gz DFSRBZYZTFUOBP-NSHDSACASA-N 2 1 184.327 1.859 40 0 ADABMP CCC[NH2+]C[C@@H]1CCC[N@H+]1C(C)C 22073427 343078110 /nfs/dbraw/zinc/07/81/10/343078110.db2.gz DFSRBZYZTFUOBP-NSHDSACASA-N 2 1 184.327 1.859 40 0 ADABMP CCCC[N@@H+]1CCC[C@H]1C[NH2+]CC 22073407 343078205 /nfs/dbraw/zinc/07/82/05/343078205.db2.gz YEJCKIHCGDIURR-NSHDSACASA-N 2 1 184.327 1.860 40 0 ADABMP CCCC[N@H+]1CCC[C@H]1C[NH2+]CC 22073407 343078207 /nfs/dbraw/zinc/07/82/07/343078207.db2.gz YEJCKIHCGDIURR-NSHDSACASA-N 2 1 184.327 1.860 40 0 ADABMP CCC[NH2+]C[C@@H]1CCC[N@@H+]1CCC 22073418 343078225 /nfs/dbraw/zinc/07/82/25/343078225.db2.gz UWKIJTCAZMYQSY-NSHDSACASA-N 2 1 184.327 1.860 40 0 ADABMP CCC[NH2+]C[C@@H]1CCC[N@H+]1CCC 22073418 343078227 /nfs/dbraw/zinc/07/82/27/343078227.db2.gz UWKIJTCAZMYQSY-NSHDSACASA-N 2 1 184.327 1.860 40 0 ADABMP CCC[NH2+]C[C@H]1CCC[N@@H+]1CCC 22073421 343078268 /nfs/dbraw/zinc/07/82/68/343078268.db2.gz UWKIJTCAZMYQSY-LLVKDONJSA-N 2 1 184.327 1.860 40 0 ADABMP CCC[NH2+]C[C@H]1CCC[N@H+]1CCC 22073421 343078270 /nfs/dbraw/zinc/07/82/70/343078270.db2.gz UWKIJTCAZMYQSY-LLVKDONJSA-N 2 1 184.327 1.860 40 0 ADABMP CCCC[N@H+]1CCC[C@@H]1C[NH2+]C 22073389 343078309 /nfs/dbraw/zinc/07/83/09/343078309.db2.gz UWATVEGICLAEKE-SNVBAGLBSA-N 2 1 170.300 1.470 40 0 ADABMP CCCC[N@H+]1CCC[C@H]1C[NH2+]C 22073391 343078365 /nfs/dbraw/zinc/07/83/65/343078365.db2.gz UWATVEGICLAEKE-JTQLQIEISA-N 2 1 170.300 1.470 40 0 ADABMP CCCC[N@@H+]1CCC[C@@H]1C[NH2+]CC 22073405 343078397 /nfs/dbraw/zinc/07/83/97/343078397.db2.gz YEJCKIHCGDIURR-LLVKDONJSA-N 2 1 184.327 1.860 40 0 ADABMP CCCC[N@H+]1CCC[C@@H]1C[NH2+]CC 22073405 343078400 /nfs/dbraw/zinc/07/84/00/343078400.db2.gz YEJCKIHCGDIURR-LLVKDONJSA-N 2 1 184.327 1.860 40 0 ADABMP CCC[N@@H+]1CCCC[C@H]1C[NH2+]CC 22073478 343078744 /nfs/dbraw/zinc/07/87/44/343078744.db2.gz MSBSQGYQUZFNHV-NSHDSACASA-N 2 1 184.327 1.860 40 0 ADABMP CCC[N@H+]1CCCC[C@H]1C[NH2+]CC 22073478 343078746 /nfs/dbraw/zinc/07/87/46/343078746.db2.gz MSBSQGYQUZFNHV-NSHDSACASA-N 2 1 184.327 1.860 40 0 ADABMP CCC[N@@H+]1CCCC[C@@H]1C[NH2+]CC 22073476 343079006 /nfs/dbraw/zinc/07/90/06/343079006.db2.gz MSBSQGYQUZFNHV-LLVKDONJSA-N 2 1 184.327 1.860 40 0 ADABMP CCC[N@H+]1CCCC[C@@H]1C[NH2+]CC 22073476 343079007 /nfs/dbraw/zinc/07/90/07/343079007.db2.gz MSBSQGYQUZFNHV-LLVKDONJSA-N 2 1 184.327 1.860 40 0 ADABMP Cc1c[nH]c(C2CC[NH2+]CC2)[nH+]1 26461372 343088417 /nfs/dbraw/zinc/08/84/17/343088417.db2.gz HICVZTIMPONKLW-UHFFFAOYSA-N 2 1 165.240 1.185 40 0 in-vitro ADABMP CCc1[nH+]c(C)cn1CCC(N)=[NH2+] 26898025 343090735 /nfs/dbraw/zinc/09/07/35/343090735.db2.gz BLGONQSXYBYFNK-UHFFFAOYSA-N 2 1 180.255 1.080 40 0 ADABMP CC(C)[N@H+]1C[C@@H]2CC[C@H](C1)C2[NH3+] 32629117 343103178 /nfs/dbraw/zinc/10/31/78/343103178.db2.gz SHYSXJBPBGOXED-ULKQDVFKSA-N 2 1 168.284 1.064 40 0 ADABMP CCC[N@H+]1C[C@@H]2CC[C@H](C1)C2[NH3+] 32629124 343103202 /nfs/dbraw/zinc/10/32/02/343103202.db2.gz GFPNXWVSBSEMOI-ULKQDVFKSA-N 2 1 168.284 1.066 40 0 ADABMP Cc1ccc[nH+]c1NCCC[NH3+] 34287969 343115600 /nfs/dbraw/zinc/11/56/00/343115600.db2.gz LQVVPVYSYDCLFY-UHFFFAOYSA-N 2 1 165.240 1.151 40 0 ADABMP C[N@H+]1CC[C@H](C[NH3+])[C@H]1c1cccnc1 35308308 343131766 /nfs/dbraw/zinc/13/17/66/343131766.db2.gz IUMCSWXAFXSTAI-KOLCDFICSA-N 2 1 191.278 1.033 40 0 ADABMP C[C@H]([NH3+])CC[N@@H+](C)Cc1ccccc1 35717305 343137016 /nfs/dbraw/zinc/13/70/16/343137016.db2.gz FNLTZOAXHYFOBJ-NSHDSACASA-N 2 1 192.306 1.856 40 0 ADABMP CC(C)c1[nH+]ccn1C[C@@H](C)C[NH3+] 36678009 343147598 /nfs/dbraw/zinc/14/75/98/343147598.db2.gz IFUDYUYVPNWGQF-VIFPVBQESA-N 2 1 181.283 1.601 40 0 ADABMP CC(C)c1[nH+]ccn1C[C@H](C)C[NH3+] 36678010 343147688 /nfs/dbraw/zinc/14/76/88/343147688.db2.gz IFUDYUYVPNWGQF-SECBINFHSA-N 2 1 181.283 1.601 40 0 ADABMP CCC[C@@H]([NH3+])C[N@@H+](C)CCC 36873641 343151964 /nfs/dbraw/zinc/15/19/64/343151964.db2.gz WICPOHPFDNYVPG-SECBINFHSA-N 2 1 158.289 1.456 40 0 ADABMP CCC[C@H]([NH3+])C[N@@H+](C)CCC 36873640 343152110 /nfs/dbraw/zinc/15/21/10/343152110.db2.gz WICPOHPFDNYVPG-VIFPVBQESA-N 2 1 158.289 1.456 40 0 ADABMP CCCC[N@@H+](C)C[C@H]([NH3+])CCC 36873536 343152289 /nfs/dbraw/zinc/15/22/89/343152289.db2.gz IVNAPMZHNNYDIN-SNVBAGLBSA-N 2 1 172.316 1.846 40 0 ADABMP CCCC[N@@H+](C)C[C@@H]([NH3+])CCC 36873537 343152391 /nfs/dbraw/zinc/15/23/91/343152391.db2.gz IVNAPMZHNNYDIN-JTQLQIEISA-N 2 1 172.316 1.846 40 0 ADABMP C[C@H]1CCC[N@H+](CC[C@@H](C)[NH3+])C1 36906937 343153652 /nfs/dbraw/zinc/15/36/52/343153652.db2.gz QGARHSIQNPMJPI-VHSXEESVSA-N 2 1 170.300 1.456 40 0 ADABMP C[N@@H+](CC1CC[NH2+]CC1)C1CC1 37081296 343158339 /nfs/dbraw/zinc/15/83/39/343158339.db2.gz RVHVIGZUHSTJAD-UHFFFAOYSA-N 2 1 168.284 1.080 40 0 ADABMP C[N@@H+](C[C@H]1CCC[NH2+]C1)C1CC1 37081295 343158722 /nfs/dbraw/zinc/15/87/22/343158722.db2.gz JFIPPLZTVJTGDC-VIFPVBQESA-N 2 1 168.284 1.080 40 0 ADABMP C[N@@H+](C[C@@H]1CCC[NH2+]C1)C1CC1 37081294 343158846 /nfs/dbraw/zinc/15/88/46/343158846.db2.gz JFIPPLZTVJTGDC-SECBINFHSA-N 2 1 168.284 1.080 40 0 ADABMP CCC[N@H+](C)C[C@H]1CCCC[NH2+]1 37098582 343159657 /nfs/dbraw/zinc/15/96/57/343159657.db2.gz WDQGEGVMNVDAFW-SNVBAGLBSA-N 2 1 170.300 1.470 40 0 ADABMP CCC[N@@H+](C)C[C@H]1CCCC[NH2+]1 37098582 343159658 /nfs/dbraw/zinc/15/96/58/343159658.db2.gz WDQGEGVMNVDAFW-SNVBAGLBSA-N 2 1 170.300 1.470 40 0 ADABMP CCC[N@@H+](C)C[C@H]([NH3+])[C@@H](C)CC 37098570 343159724 /nfs/dbraw/zinc/15/97/24/343159724.db2.gz YNNRXZCAYJTLGE-UWVGGRQHSA-N 2 1 172.316 1.702 40 0 ADABMP CCc1ccc(C[NH2+]CC[NH3+])cc1 37246280 343164422 /nfs/dbraw/zinc/16/44/22/343164422.db2.gz UQUSSMCVPBFWIQ-UHFFFAOYSA-N 2 1 178.279 1.297 40 0 ADABMP CC[C@H](C)C[NH2+]C1CC[NH+](C)CC1 37267038 343164626 /nfs/dbraw/zinc/16/46/26/343164626.db2.gz IQYNNUUOGCPSMD-JTQLQIEISA-N 2 1 184.327 1.716 40 0 ADABMP C[C@H]([NH3+])C[N@@H+]1CC[C@@H]2CCCC[C@@H]2C1 37506292 343172146 /nfs/dbraw/zinc/17/21/46/343172146.db2.gz QCUKLRANIOWJDT-SDDRHHMPSA-N 2 1 196.338 1.846 40 0 ADABMP C[C@H]([NH3+])C[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 37506292 343172149 /nfs/dbraw/zinc/17/21/49/343172149.db2.gz QCUKLRANIOWJDT-SDDRHHMPSA-N 2 1 196.338 1.846 40 0 ADABMP Cc1ccsc1C[NH2+]CC[NH3+] 37712315 343176400 /nfs/dbraw/zinc/17/64/00/343176400.db2.gz QKXGGNNYHHPBDG-UHFFFAOYSA-N 2 1 170.281 1.105 40 0 ADABMP C[NH2+]C1C[C@@H]2CCC[C@H](C1)[N@H+]2C 38339182 343187292 /nfs/dbraw/zinc/18/72/92/343187292.db2.gz PHJLVSUDZVBSFQ-PBINXNQUSA-N 2 1 168.284 1.221 40 0 ADABMP C[N@H+](CCC(N)=[NH2+])Cc1ccccc1 38532957 343189086 /nfs/dbraw/zinc/18/90/86/343189086.db2.gz CBHOCRSSGQCYIK-UHFFFAOYSA-N 2 1 191.278 1.444 40 0 ADABMP C[N@@H+](CCC(N)=[NH2+])Cc1ccccc1 38532957 343189088 /nfs/dbraw/zinc/18/90/88/343189088.db2.gz CBHOCRSSGQCYIK-UHFFFAOYSA-N 2 1 191.278 1.444 40 0 ADABMP CCC[N@H+]1CCC[C@@H]1C[NH2+]C 39781762 343214044 /nfs/dbraw/zinc/21/40/44/343214044.db2.gz LPBGMDRCFZCDPJ-SECBINFHSA-N 2 1 156.273 1.080 40 0 ADABMP Cc1cc[nH+]c(NC2CC[NH2+]CC2)c1 40434830 343217876 /nfs/dbraw/zinc/21/78/76/343217876.db2.gz GTGPCVBMOITRFI-UHFFFAOYSA-N 2 1 191.278 1.554 40 0 ADABMP CCCC[C@H](C[NH3+])[NH+](C)C 41053084 343227981 /nfs/dbraw/zinc/22/79/81/343227981.db2.gz FDZIYUXDCLIYHX-MRVPVSSYSA-N 2 1 144.262 1.066 40 0 ADABMP CCCC[C@@H](C[NH3+])[NH+](C)C 41053083 343228245 /nfs/dbraw/zinc/22/82/45/343228245.db2.gz FDZIYUXDCLIYHX-QMMMGPOBSA-N 2 1 144.262 1.066 40 0 ADABMP CCc1[nH+]ccn1C1CC[NH2+]CC1 42420125 343242100 /nfs/dbraw/zinc/24/21/00/343242100.db2.gz HDXYEUCRLMCPNL-UHFFFAOYSA-N 2 1 179.267 1.370 40 0 ADABMP [NH3+][C@H]1C[NH2+]CC[C@@H]1c1ccc(F)cc1 44136260 343261496 /nfs/dbraw/zinc/26/14/96/343261496.db2.gz OYJVKDXIVAYFTH-MNOVXSKESA-N 2 1 194.253 1.230 40 0 ADABMP CC(C)[NH2+]C[C@H]1CCC[N@@H+](C)C1 44534620 343266956 /nfs/dbraw/zinc/26/69/56/343266956.db2.gz USSGTTVSNUDRRN-SNVBAGLBSA-N 2 1 170.300 1.326 40 0 ADABMP CC(C)[NH2+]C[C@@H]1CCC[N@@H+](C)C1 44534618 343267204 /nfs/dbraw/zinc/26/72/04/343267204.db2.gz USSGTTVSNUDRRN-JTQLQIEISA-N 2 1 170.300 1.326 40 0 ADABMP CC[NH2+]C(CC)(CC)C[NH3+] 50270072 343280446 /nfs/dbraw/zinc/28/04/46/343280446.db2.gz QFTRKCSREVEABR-UHFFFAOYSA-N 2 1 144.262 1.113 40 0 ADABMP CCC[N@@H+](C)CC[C@H]1CCC[NH2+]C1 51918965 343295447 /nfs/dbraw/zinc/29/54/47/343295447.db2.gz WCWVCNMSJPAVFT-LLVKDONJSA-N 2 1 184.327 1.718 40 0 ADABMP CCC[N@@H+](C)CC[C@@H]1CCC[NH2+]C1 51918963 343295558 /nfs/dbraw/zinc/29/55/58/343295558.db2.gz WCWVCNMSJPAVFT-NSHDSACASA-N 2 1 184.327 1.718 40 0 ADABMP C[N@H+]1CCC[C@H](C[NH2+]C2CC2)C1 53656273 343314923 /nfs/dbraw/zinc/31/49/23/343314923.db2.gz VGROONCVYQCBOJ-SECBINFHSA-N 2 1 168.284 1.080 40 0 ADABMP C[NH2+]CCC[NH2+]Cc1ccccc1F 57362403 343337088 /nfs/dbraw/zinc/33/70/88/343337088.db2.gz YLSTTXPKNAEJFQ-UHFFFAOYSA-N 2 1 196.269 1.525 40 0 ADABMP C[NH2+]CCC[NH2+]Cc1ccsc1 58615308 343341174 /nfs/dbraw/zinc/34/11/74/343341174.db2.gz UYFGMDVPUQBCSG-UHFFFAOYSA-N 2 1 184.308 1.447 40 0 ADABMP [NH3+]CCC[N@H+]1C[C@H]2CCC[C@H](C2)C1 62709955 343377801 /nfs/dbraw/zinc/37/78/01/343377801.db2.gz CMWJPIXKGCTTFG-PHIMTYICSA-N 2 1 182.311 1.457 40 0 ADABMP C[NH+]1CCC(C)([NH2+]C2CC2)CC1 72210168 343563300 /nfs/dbraw/zinc/56/33/00/343563300.db2.gz BWTUWNUWKGCVBJ-UHFFFAOYSA-N 2 1 168.284 1.223 40 0 ADABMP C[NH+](C)[C@@H]1CCCC[C@@H]1[NH2+]C1CC1 79437552 343589123 /nfs/dbraw/zinc/58/91/23/343589123.db2.gz UREHPBDZMSNLAS-WDEREUQCSA-N 2 1 182.311 1.611 40 0 ADABMP C[NH2+]C1CCC([N@@H+](C)C2CC2)CC1 79438255 343589133 /nfs/dbraw/zinc/58/91/33/343589133.db2.gz OBBYPLVJNQWUFV-UHFFFAOYSA-N 2 1 182.311 1.611 40 0 ADABMP CC(C)[NH2+][C@H]1CCCC[C@H]1[NH+](C)C 79437545 343589230 /nfs/dbraw/zinc/58/92/30/343589230.db2.gz JLKHUXSGDMAMEQ-WDEREUQCSA-N 2 1 184.327 1.857 40 0 ADABMP C[NH+](C)[C@@H]1CCCC[C@H]1[NH2+]C1CC1 79437557 343589256 /nfs/dbraw/zinc/58/92/56/343589256.db2.gz UREHPBDZMSNLAS-GHMZBOCLSA-N 2 1 182.311 1.611 40 0 ADABMP C[NH+](C)[C@H]1CCCC[C@@H]1[NH2+]C1CC1 79437554 343589271 /nfs/dbraw/zinc/58/92/71/343589271.db2.gz UREHPBDZMSNLAS-QWRGUYRKSA-N 2 1 182.311 1.611 40 0 ADABMP C[NH+](C)[C@H]1CCCC[C@H]1[NH2+]C1CC1 79437561 343589283 /nfs/dbraw/zinc/58/92/83/343589283.db2.gz UREHPBDZMSNLAS-MNOVXSKESA-N 2 1 182.311 1.611 40 0 ADABMP CC(C)[NH2+][C@@H]1CCCC[C@@H]1[NH+](C)C 79437533 343589350 /nfs/dbraw/zinc/58/93/50/343589350.db2.gz JLKHUXSGDMAMEQ-MNOVXSKESA-N 2 1 184.327 1.857 40 0 ADABMP CC(C)[NH2+][C@@H]1CCCC[C@H]1[NH+](C)C 79437541 343589373 /nfs/dbraw/zinc/58/93/73/343589373.db2.gz JLKHUXSGDMAMEQ-GHMZBOCLSA-N 2 1 184.327 1.857 40 0 ADABMP CC(C)[NH2+][C@H]1CCCC[C@@H]1[NH+](C)C 79437537 343589397 /nfs/dbraw/zinc/58/93/97/343589397.db2.gz JLKHUXSGDMAMEQ-QWRGUYRKSA-N 2 1 184.327 1.857 40 0 ADABMP C[NH2+]C1CCC([N@@H+](C)C(C)C)CC1 79438252 343589443 /nfs/dbraw/zinc/58/94/43/343589443.db2.gz KCWOJKXMIGGBAT-UHFFFAOYSA-N 2 1 184.327 1.857 40 0 ADABMP C[N@@H+]1CCc2sc(C[NH3+])cc2C1 82635400 343608503 /nfs/dbraw/zinc/60/85/03/343608503.db2.gz OGKSHLXPCKPWIW-UHFFFAOYSA-N 2 1 182.292 1.195 40 0 ADABMP Cc1[nH+]c(CC[NH3+])c2n1CCCC2 82871986 343614546 /nfs/dbraw/zinc/61/45/46/343614546.db2.gz QQCXIUDEDFJQIE-UHFFFAOYSA-N 2 1 179.267 1.029 40 0 ADABMP C[N@H+]1C[C@@H](C[NH3+])[C@H](c2ccccc2)C1 82888908 343615042 /nfs/dbraw/zinc/61/50/42/343615042.db2.gz JPKWLNGSMLDBPW-NEPJUHHUSA-N 2 1 190.290 1.291 40 0 ADABMP C[N@H+]1C[C@H](C[NH3+])[C@H](c2ccccc2)C1 82888907 343615061 /nfs/dbraw/zinc/61/50/61/343615061.db2.gz JPKWLNGSMLDBPW-RYUDHWBXSA-N 2 1 190.290 1.291 40 0 ADABMP C[N@@H+]1C[C@@H](c2cccs2)[C@H](C[NH3+])C1 82909650 343615100 /nfs/dbraw/zinc/61/51/00/343615100.db2.gz WWBQZBDZHCSVKJ-RKDXNWHRSA-N 2 1 196.319 1.352 40 0 ADABMP C[N@H+]1C[C@H](C[NH3+])[C@H](c2cccs2)C1 82909649 343615197 /nfs/dbraw/zinc/61/51/97/343615197.db2.gz WWBQZBDZHCSVKJ-DTWKUNHWSA-N 2 1 196.319 1.352 40 0 ADABMP CCC(CC)(C[NH3+])[NH2+]CC1CC1 83763687 343624250 /nfs/dbraw/zinc/62/42/50/343624250.db2.gz GKZKEINFITWFDM-UHFFFAOYSA-N 2 1 170.300 1.504 40 0 ADABMP CCC[N@@H+](C)CC[C@@H]([NH3+])C(C)C 96523821 343698496 /nfs/dbraw/zinc/69/84/96/343698496.db2.gz FUFRKGJDGPLMIZ-SNVBAGLBSA-N 2 1 172.316 1.702 40 0 ADABMP CCC[N@H+]1CCC[C@H]1C[NH2+]C 88442244 343671771 /nfs/dbraw/zinc/67/17/71/343671771.db2.gz LPBGMDRCFZCDPJ-VIFPVBQESA-N 2 1 156.273 1.080 40 0 ADABMP CC(C)[C@@]1([NH3+])C[NH+]2CCC1CC2 95097608 343681772 /nfs/dbraw/zinc/68/17/72/343681772.db2.gz HRDNTUHZWAAYFT-JTQLQIEISA-N 2 1 168.284 1.066 40 0 ADABMP CC(C)[C@]1([NH3+])C[NH+]2CCC1CC2 95097607 343681888 /nfs/dbraw/zinc/68/18/88/343681888.db2.gz HRDNTUHZWAAYFT-SNVBAGLBSA-N 2 1 168.284 1.066 40 0 ADABMP CC[C@H](C)[N@H+]1CC[C@H]2C[NH2+]C[C@H]21 96054117 343694215 /nfs/dbraw/zinc/69/42/15/343694215.db2.gz RDFZQELNNXFWNG-LPEHRKFASA-N 2 1 168.284 1.079 40 0 ADABMP CCC(CC)C[N@H+]1C[C@H]2CC[NH2+][C@H]2C1 96054102 343694228 /nfs/dbraw/zinc/69/42/28/343694228.db2.gz PYLNFZQXIBLRAI-NEPJUHHUSA-N 2 1 196.338 1.716 40 0 ADABMP CC[C@H](C)[N@@H+]1C[C@H]2CC[NH2+][C@H]2C1 96054082 343694395 /nfs/dbraw/zinc/69/43/95/343694395.db2.gz WABXNLSMGXSGHW-AEJSXWLSSA-N 2 1 168.284 1.079 40 0 ADABMP CC[C@H](C)[N@H+]1C[C@H]2CC[NH2+][C@H]2C1 96054082 343694396 /nfs/dbraw/zinc/69/43/96/343694396.db2.gz WABXNLSMGXSGHW-AEJSXWLSSA-N 2 1 168.284 1.079 40 0 ADABMP CCC[N@@H+](C)C[C@@H]([NH3+])CCSC 96523875 343698237 /nfs/dbraw/zinc/69/82/37/343698237.db2.gz GFPYHITXLJQKOG-VIFPVBQESA-N 2 1 190.356 1.409 40 0 ADABMP CCC[N@@H+](C)CC[C@H]([NH3+])C(C)C 96523820 343698538 /nfs/dbraw/zinc/69/85/38/343698538.db2.gz FUFRKGJDGPLMIZ-JTQLQIEISA-N 2 1 172.316 1.702 40 0 ADABMP CCC[N@@H+](C)C[C@H]([NH3+])CCSC 96523874 343698569 /nfs/dbraw/zinc/69/85/69/343698569.db2.gz GFPYHITXLJQKOG-SECBINFHSA-N 2 1 190.356 1.409 40 0 ADABMP C[N@H+]1CCC[C@H]1CNC1=[NH+]CCCC1 96528496 343699475 /nfs/dbraw/zinc/69/94/75/343699475.db2.gz WOICXIMDICCWKA-JTQLQIEISA-N 2 1 195.310 1.253 40 0 ADABMP C[N@H+]1CCC[C@@H]1CNC1=[NH+]CCCC1 96528494 343699510 /nfs/dbraw/zinc/69/95/10/343699510.db2.gz WOICXIMDICCWKA-SNVBAGLBSA-N 2 1 195.310 1.253 40 0 ADABMP CC(C)[N@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 101618541 343724557 /nfs/dbraw/zinc/72/45/57/343724557.db2.gz BRBAKJGLGJNFKR-DTWKUNHWSA-N 2 1 156.273 1.064 40 0 in-vitro ADABMP C[C@H]([NH3+])CC[N@H+]1CCC[C@H](C)C1 108018013 343750745 /nfs/dbraw/zinc/75/07/45/343750745.db2.gz QGARHSIQNPMJPI-UWVGGRQHSA-N 2 1 170.300 1.456 40 0 ADABMP CC(C)[NH2+]CCC[C@@H]1CCC[N@H+]1C 149808451 344071269 /nfs/dbraw/zinc/07/12/69/344071269.db2.gz IUOZSUZCZPPHDK-LLVKDONJSA-N 2 1 184.327 1.859 40 0 ADABMP CC(C)[NH2+]CCC[C@H]1CCC[N@H+]1C 149808665 344071344 /nfs/dbraw/zinc/07/13/44/344071344.db2.gz IUOZSUZCZPPHDK-NSHDSACASA-N 2 1 184.327 1.859 40 0 ADABMP CC(C)Nc1cc[nH+]cc1C[NH3+] 166345096 344280009 /nfs/dbraw/zinc/28/00/09/344280009.db2.gz FCSZUAUABFQFFT-UHFFFAOYSA-N 2 1 165.240 1.361 40 0 ADABMP C[N@@H+]1CCC[C@@H]2[NH2+]CCC[C@@]21C 205684041 344374025 /nfs/dbraw/zinc/37/40/25/344374025.db2.gz NFRAGOMHQMAEAO-UWVGGRQHSA-N 2 1 168.284 1.223 40 0 ADABMP C[N@H+]1CCC[C@@H]2[NH2+]CCC[C@@]21C 205684041 344374028 /nfs/dbraw/zinc/37/40/28/344374028.db2.gz NFRAGOMHQMAEAO-UWVGGRQHSA-N 2 1 168.284 1.223 40 0 ADABMP C[N@H+]1CCCC[C@@H]2[NH2+]CCC[C@@]21C 205683974 344374197 /nfs/dbraw/zinc/37/41/97/344374197.db2.gz JUEIUTJDUHHAPM-QWRGUYRKSA-N 2 1 182.311 1.613 40 0 ADABMP C[N@H+]1CCC[C@]2(C)[NH2+]CCC[C@@H]12 205675997 344374211 /nfs/dbraw/zinc/37/42/11/344374211.db2.gz SURKNTURTJLCPG-ZJUUUORDSA-N 2 1 168.284 1.223 40 0 ADABMP C[N@@H+]1CCC[C@]2(C)[NH2+]CCC[C@H]12 205683995 344374239 /nfs/dbraw/zinc/37/42/39/344374239.db2.gz SURKNTURTJLCPG-UWVGGRQHSA-N 2 1 168.284 1.223 40 0 ADABMP C[N@H+]1CCC[C@]2(C)[NH2+]CCC[C@H]12 205683995 344374241 /nfs/dbraw/zinc/37/42/41/344374241.db2.gz SURKNTURTJLCPG-UWVGGRQHSA-N 2 1 168.284 1.223 40 0 ADABMP C[N@@H+]1CCC[C@H]2[NH2+]CCC[C@@]21C 205681326 344374253 /nfs/dbraw/zinc/37/42/53/344374253.db2.gz NFRAGOMHQMAEAO-ZJUUUORDSA-N 2 1 168.284 1.223 40 0 ADABMP C[N@H+]1CCC[C@H]2[NH2+]CCC[C@@]21C 205681326 344374256 /nfs/dbraw/zinc/37/42/56/344374256.db2.gz NFRAGOMHQMAEAO-ZJUUUORDSA-N 2 1 168.284 1.223 40 0 ADABMP C1C[N@H+](CC2CC2)C2(C1)CC[NH2+]CC2 211347507 344377541 /nfs/dbraw/zinc/37/75/41/344377541.db2.gz VYKFHEPCCJVBQP-UHFFFAOYSA-N 2 1 194.322 1.614 40 0 ADABMP CCC[N@H+]1CCC[C@H]1CCC[NH2+]C 218327595 344411360 /nfs/dbraw/zinc/41/13/60/344411360.db2.gz UQVDBTRFNSELHY-LLVKDONJSA-N 2 1 184.327 1.860 40 0 ADABMP CCC[NH2+]CCC[C@H]1CCC[N@H+]1C 218325639 344411389 /nfs/dbraw/zinc/41/13/89/344411389.db2.gz AQQICZFODKRTKX-NSHDSACASA-N 2 1 184.327 1.860 40 0 ADABMP CCC[NH2+]CCC[C@@H]1CCC[N@H+]1C 218325578 344411433 /nfs/dbraw/zinc/41/14/33/344411433.db2.gz AQQICZFODKRTKX-LLVKDONJSA-N 2 1 184.327 1.860 40 0 ADABMP CCC[N@H+]1CCC[C@@H]1CCC[NH2+]C 218327518 344411504 /nfs/dbraw/zinc/41/15/04/344411504.db2.gz UQVDBTRFNSELHY-NSHDSACASA-N 2 1 184.327 1.860 40 0 ADABMP C[N@H+]1CCC[C@@H]1CCC[NH2+]C1CC1 218325925 344411510 /nfs/dbraw/zinc/41/15/10/344411510.db2.gz BZFYGNPGGCTCMU-NSHDSACASA-N 2 1 182.311 1.613 40 0 ADABMP C[N@H+]1CCC[C@H]1CCC[NH2+]C1CC1 218325972 344411556 /nfs/dbraw/zinc/41/15/56/344411556.db2.gz BZFYGNPGGCTCMU-LLVKDONJSA-N 2 1 182.311 1.613 40 0 ADABMP C[N@H+]1C[C@H](C[NH3+])[C@@H](c2ccccc2)C1 225607180 344483308 /nfs/dbraw/zinc/48/33/08/344483308.db2.gz JPKWLNGSMLDBPW-NWDGAFQWSA-N 2 1 190.290 1.291 40 0 ADABMP C[N@H+]1C[C@@H](C[NH3+])[C@@H](c2cccs2)C1 225607529 344483316 /nfs/dbraw/zinc/48/33/16/344483316.db2.gz WWBQZBDZHCSVKJ-BDAKNGLRSA-N 2 1 196.319 1.352 40 0 ADABMP C[N@@H+]1C[C@H](c2ccccc2)[C@H](C[NH3+])C1 225607147 344483536 /nfs/dbraw/zinc/48/35/36/344483536.db2.gz JPKWLNGSMLDBPW-VXGBXAGGSA-N 2 1 190.290 1.291 40 0 ADABMP CC(C)[N@H+]1CC[C@@H]([NH3+])[C@H](C)C1 247966348 344827162 /nfs/dbraw/zinc/82/71/62/344827162.db2.gz BRBAKJGLGJNFKR-RKDXNWHRSA-N 2 1 156.273 1.064 40 0 in-vitro ADABMP C[C@]1(C[NH3+])CC[N@H+]2CCCC[C@H]21 254286897 344935383 /nfs/dbraw/zinc/93/53/83/344935383.db2.gz QJNRJODAVYNSLP-VHSXEESVSA-N 2 1 168.284 1.210 40 0 ADABMP CC(C)C[NH2+][C@H]1C[C@H](C)[N@@H+](C)C[C@@H]1C 13805174 351372087 /nfs/dbraw/zinc/37/20/87/351372087.db2.gz HPZNNGZRGQPIRY-SRVKXCTJSA-N 2 1 198.354 1.961 40 0 ADABMP CC(C)C[NH2+][C@H]1C[C@@H](C)[N@@H+](C)C[C@@H]1C 13805168 351372324 /nfs/dbraw/zinc/37/23/24/351372324.db2.gz HPZNNGZRGQPIRY-TUAOUCFPSA-N 2 1 198.354 1.961 40 0 ADABMP C[C@@H]1CCCC[N@H+]1CCC(N)=[NH2+] 19507545 351391005 /nfs/dbraw/zinc/39/10/05/351391005.db2.gz BYNSIDRUIQHRPL-MRVPVSSYSA-N 2 1 169.272 1.187 40 0 ADABMP CC(C)C[N@@H+]1C[C@@H]2C[NH2+]C[C@@H](C2)C1 19723322 351393120 /nfs/dbraw/zinc/39/31/20/351393120.db2.gz BGCYBBJZERFQFP-PHIMTYICSA-N 2 1 182.311 1.184 40 0 ADABMP CC[C@@H](C)[NH2+]C1CC[NH+](C)CC1 19881888 351396808 /nfs/dbraw/zinc/39/68/08/351396808.db2.gz DCMZOQRQZDUDLV-SECBINFHSA-N 2 1 170.300 1.469 40 0 ADABMP CC(C)CC[NH2+]C1CC[NH+](C)CC1 19911843 351397807 /nfs/dbraw/zinc/39/78/07/351397807.db2.gz KUKNVIJZQNBWGI-UHFFFAOYSA-N 2 1 184.327 1.716 40 0 ADABMP CC(C)C[NH2+]C1C[C@@H]2CC[C@H](C1)[N@H+]2C 20523795 351406212 /nfs/dbraw/zinc/40/62/12/351406212.db2.gz FJBXZXKSSNTKLT-YOGCLGLASA-N 2 1 196.338 1.857 40 0 ADABMP CCC[N@@H+](C)C[C@@H]([NH3+])C(C)C 37098575 351462021 /nfs/dbraw/zinc/46/20/21/351462021.db2.gz QZGPJOYWJIJISP-SECBINFHSA-N 2 1 158.289 1.312 40 0 ADABMP CCC[N@@H+](C)C[C@@H]([NH3+])CC(C)C 37098577 351462251 /nfs/dbraw/zinc/46/22/51/351462251.db2.gz POUWKSXBHHQLJP-JTQLQIEISA-N 2 1 172.316 1.702 40 0 ADABMP CCC[N@@H+](C)CCCCCC[NH3+] 37098578 351462272 /nfs/dbraw/zinc/46/22/72/351462272.db2.gz WQGMQHCXWFAYDJ-UHFFFAOYSA-N 2 1 172.316 1.847 40 0 ADABMP CCC[N@@H+](C)C[C@@H]([NH3+])[C@@H](C)CC 37098571 351462432 /nfs/dbraw/zinc/46/24/32/351462432.db2.gz YNNRXZCAYJTLGE-VHSXEESVSA-N 2 1 172.316 1.702 40 0 ADABMP CCC[N@@H+](C)C[C@H]([NH3+])C(C)C 37098574 351462471 /nfs/dbraw/zinc/46/24/71/351462471.db2.gz QZGPJOYWJIJISP-VIFPVBQESA-N 2 1 158.289 1.312 40 0 ADABMP CCC[N@@H+](C)C[C@H]([NH3+])CC(C)C 37098576 351462761 /nfs/dbraw/zinc/46/27/61/351462761.db2.gz POUWKSXBHHQLJP-SNVBAGLBSA-N 2 1 172.316 1.702 40 0 ADABMP CC[C@@H](C)C[NH2+]C1CC[NH+](C)CC1 37267037 351465533 /nfs/dbraw/zinc/46/55/33/351465533.db2.gz IQYNNUUOGCPSMD-SNVBAGLBSA-N 2 1 184.327 1.716 40 0 ADABMP CC(C)C[NH2+]C[C@H]1CC[N@@H+](C)C1 37484649 351469723 /nfs/dbraw/zinc/46/97/23/351469723.db2.gz DHWFKEHUODTFEE-SNVBAGLBSA-N 2 1 170.300 1.184 40 0 ADABMP CC(C)C[NH2+]C[C@@H]1CC[N@@H+](C)C1 37484648 351470027 /nfs/dbraw/zinc/47/00/27/351470027.db2.gz DHWFKEHUODTFEE-JTQLQIEISA-N 2 1 170.300 1.184 40 0 ADABMP Cc1ccc(C[NH2+]CCC[NH3+])o1 37713132 351473047 /nfs/dbraw/zinc/47/30/47/351473047.db2.gz NJBMGAZRADYWKX-UHFFFAOYSA-N 2 1 168.240 1.026 40 0 ADABMP C[C@@H]1CC[N@H+]([C@@H]2CCC[C@@H]2[NH3+])C1 42372047 351521246 /nfs/dbraw/zinc/52/12/46/351521246.db2.gz UKNPISGILUFJRN-KXUCPTDWSA-N 2 1 168.284 1.208 40 0 ADABMP CC(C)[N@H+]1CC[C@H]([NH3+])[C@H](C)C1 49694183 351548660 /nfs/dbraw/zinc/54/86/60/351548660.db2.gz BRBAKJGLGJNFKR-BDAKNGLRSA-N 2 1 156.273 1.064 40 0 in-vitro ADABMP CC(C)[N@H+]1CC[C@H]([NH3+])[C@@H](C)C1 49694184 351548830 /nfs/dbraw/zinc/54/88/30/351548830.db2.gz BRBAKJGLGJNFKR-IUCAKERBSA-N 2 1 156.273 1.064 40 0 in-vitro ADABMP CC(C)C[NH2+][C@H]1C[C@H](C)[N@@H+](C)C[C@H]1C 57653015 351579992 /nfs/dbraw/zinc/57/99/92/351579992.db2.gz HPZNNGZRGQPIRY-WOPDTQHZSA-N 2 1 198.354 1.961 40 0 ADABMP CC(C)C[NH2+][C@H]1C[C@@H](C)[N@@H+](C)C[C@H]1C 57653013 351580148 /nfs/dbraw/zinc/58/01/48/351580148.db2.gz HPZNNGZRGQPIRY-UTUOFQBUSA-N 2 1 198.354 1.961 40 0 ADABMP CC(C)[N@@H+](CCC[NH3+])Cc1ccco1 71195832 351609837 /nfs/dbraw/zinc/60/98/37/351609837.db2.gz DODFASZOIOIEQX-UHFFFAOYSA-N 2 1 196.294 1.839 40 0 ADABMP CC[N@H+]1CCC[C@@H]1CCC[NH3+] 82596677 351640058 /nfs/dbraw/zinc/64/00/58/351640058.db2.gz YAKZSIKJYMAJPP-VIFPVBQESA-N 2 1 156.273 1.210 40 0 ADABMP CCCC[N@H+]1CCC[C@@H]1CCC[NH3+] 82596668 351640096 /nfs/dbraw/zinc/64/00/96/351640096.db2.gz STLABVYDIGEKGN-NSHDSACASA-N 2 1 184.327 1.990 40 0 ADABMP CC[N@H+]1CCC[C@H]1CCC[NH3+] 82596680 351640228 /nfs/dbraw/zinc/64/02/28/351640228.db2.gz YAKZSIKJYMAJPP-SECBINFHSA-N 2 1 156.273 1.210 40 0 ADABMP CCC[N@H+]1CCC[C@@H]1CCC[NH3+] 82596890 351640325 /nfs/dbraw/zinc/64/03/25/351640325.db2.gz WKIGYRYLUSUQDD-JTQLQIEISA-N 2 1 170.300 1.600 40 0 ADABMP CCC[N@H+]1CCC[C@H]1CCC[NH3+] 82596892 351640387 /nfs/dbraw/zinc/64/03/87/351640387.db2.gz WKIGYRYLUSUQDD-SNVBAGLBSA-N 2 1 170.300 1.600 40 0 ADABMP CCCC[N@H+]1CCC[C@H]1CCC[NH3+] 82596671 351640495 /nfs/dbraw/zinc/64/04/95/351640495.db2.gz STLABVYDIGEKGN-LLVKDONJSA-N 2 1 184.327 1.990 40 0 ADABMP C[C@H]([NH3+])C[N@H+](C)CCc1ccccc1 82594587 351640595 /nfs/dbraw/zinc/64/05/95/351640595.db2.gz PFSNCZZKUYEYLH-NSHDSACASA-N 2 1 192.306 1.508 40 0 ADABMP C[C@H]([NH3+])C[N@@H+](C)CCc1ccccc1 82594587 351640600 /nfs/dbraw/zinc/64/06/00/351640600.db2.gz PFSNCZZKUYEYLH-NSHDSACASA-N 2 1 192.306 1.508 40 0 ADABMP C[C@@H]([NH3+])C[N@H+](C)CCc1ccccc1 82594588 351640646 /nfs/dbraw/zinc/64/06/46/351640646.db2.gz PFSNCZZKUYEYLH-LLVKDONJSA-N 2 1 192.306 1.508 40 0 ADABMP C[C@@H]([NH3+])C[N@@H+](C)CCc1ccccc1 82594588 351640650 /nfs/dbraw/zinc/64/06/50/351640650.db2.gz PFSNCZZKUYEYLH-LLVKDONJSA-N 2 1 192.306 1.508 40 0 ADABMP CC(C)C[N@H+]1CCC[C@]12CC[NH2+]C2 96203039 351679164 /nfs/dbraw/zinc/67/91/64/351679164.db2.gz YZEUYZWLRMDFTD-LLVKDONJSA-N 2 1 182.311 1.470 40 0 ADABMP CC(C)CC[N@@H+]1CC[C@H]2C[NH2+]C[C@H]21 96054118 351679583 /nfs/dbraw/zinc/67/95/83/351679583.db2.gz NGHIQYJXJVTYDP-WDEREUQCSA-N 2 1 182.311 1.326 40 0 ADABMP CC(C)CC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88287978 351661668 /nfs/dbraw/zinc/66/16/68/351661668.db2.gz QCANECPRIIJKDN-PHIMTYICSA-N 2 1 182.311 1.184 40 0 ADABMP CC[C@@H](C)[N@@H+]1C[C@H]2CC[NH2+][C@H]2C1 96054081 351679284 /nfs/dbraw/zinc/67/92/84/351679284.db2.gz WABXNLSMGXSGHW-BBBLOLIVSA-N 2 1 168.284 1.079 40 0 ADABMP CC[C@@H](C)[N@H+]1C[C@H]2CC[NH2+][C@H]2C1 96054081 351679287 /nfs/dbraw/zinc/67/92/87/351679287.db2.gz WABXNLSMGXSGHW-BBBLOLIVSA-N 2 1 168.284 1.079 40 0 ADABMP CC(C)C[N@H+]1CCC[C@@]12CC[NH2+]C2 96203038 351679489 /nfs/dbraw/zinc/67/94/89/351679489.db2.gz YZEUYZWLRMDFTD-NSHDSACASA-N 2 1 182.311 1.470 40 0 ADABMP CC(C)CC[N@H+]1CC[C@H]2C[NH2+]C[C@H]21 96054118 351679588 /nfs/dbraw/zinc/67/95/88/351679588.db2.gz NGHIQYJXJVTYDP-WDEREUQCSA-N 2 1 182.311 1.326 40 0 ADABMP CC[C@@H](C)[N@H+]1CC[C@H]2C[NH2+]C[C@H]21 96054116 351679771 /nfs/dbraw/zinc/67/97/71/351679771.db2.gz RDFZQELNNXFWNG-KXUCPTDWSA-N 2 1 168.284 1.079 40 0 ADABMP [NH3+]CCC[N@H+]1CC[C@H]2CCCC[C@@H]2C1 108264540 351719990 /nfs/dbraw/zinc/71/99/90/351719990.db2.gz VMADRRIRDVTPMA-VXGBXAGGSA-N 2 1 196.338 1.847 40 0 ADABMP C[C@H]([NH3+])C[N@@H+]1CC[C@H]2CCCC[C@@H]2C1 108275787 351720006 /nfs/dbraw/zinc/72/00/06/351720006.db2.gz QCUKLRANIOWJDT-QJPTWQEYSA-N 2 1 196.338 1.846 40 0 ADABMP C[C@H]([NH3+])C[N@H+]1CC[C@H]2CCCC[C@@H]2C1 108275787 351720008 /nfs/dbraw/zinc/72/00/08/351720008.db2.gz QCUKLRANIOWJDT-QJPTWQEYSA-N 2 1 196.338 1.846 40 0 ADABMP C[NH2+]CCC[C@@H]1CCC[N@H+]1C 203894786 351783764 /nfs/dbraw/zinc/78/37/64/351783764.db2.gz FOGGQBDCNSDMGW-SECBINFHSA-N 2 1 156.273 1.080 40 0 ADABMP CC(C)C[N@@H+]1CC[C@H]([NH3+])[C@H](F)C1 242648532 351828062 /nfs/dbraw/zinc/82/80/62/351828062.db2.gz QYKLONRWLJWZQU-BDAKNGLRSA-N 2 1 174.263 1.014 40 0 ADABMP CC(C)C[N@H+]1CC[C@H]([NH3+])[C@H](F)C1 242648532 351828064 /nfs/dbraw/zinc/82/80/64/351828064.db2.gz QYKLONRWLJWZQU-BDAKNGLRSA-N 2 1 174.263 1.014 40 0 ADABMP CC(C)C[N@@H+]1CC[C@@H]([NH3+])[C@H](F)C1 242648535 351828271 /nfs/dbraw/zinc/82/82/71/351828271.db2.gz QYKLONRWLJWZQU-RKDXNWHRSA-N 2 1 174.263 1.014 40 0 ADABMP CC(C)C[N@H+]1CC[C@@H]([NH3+])[C@H](F)C1 242648535 351828275 /nfs/dbraw/zinc/82/82/75/351828275.db2.gz QYKLONRWLJWZQU-RKDXNWHRSA-N 2 1 174.263 1.014 40 0 ADABMP CC(C)C[N@@H+]1CC[C@H]([NH3+])[C@@H](F)C1 242648534 351828327 /nfs/dbraw/zinc/82/83/27/351828327.db2.gz QYKLONRWLJWZQU-IUCAKERBSA-N 2 1 174.263 1.014 40 0 ADABMP CC(C)C[N@H+]1CC[C@H]([NH3+])[C@@H](F)C1 242648534 351828333 /nfs/dbraw/zinc/82/83/33/351828333.db2.gz QYKLONRWLJWZQU-IUCAKERBSA-N 2 1 174.263 1.014 40 0 ADABMP CC(C)C[N@@H+]1CC[C@@H]([NH3+])[C@@H](F)C1 242648533 351828347 /nfs/dbraw/zinc/82/83/47/351828347.db2.gz QYKLONRWLJWZQU-DTWKUNHWSA-N 2 1 174.263 1.014 40 0 ADABMP CC(C)C[N@H+]1CC[C@@H]([NH3+])[C@@H](F)C1 242648533 351828350 /nfs/dbraw/zinc/82/83/50/351828350.db2.gz QYKLONRWLJWZQU-DTWKUNHWSA-N 2 1 174.263 1.014 40 0 ADABMP [NH3+]CCC[N@H+]1CC[C@H]2CCCC[C@H]2C1 242688249 351828725 /nfs/dbraw/zinc/82/87/25/351828725.db2.gz VMADRRIRDVTPMA-NEPJUHHUSA-N 2 1 196.338 1.847 40 0 ADABMP CCCC[N@@H+]1CC[C@@H]([NH3+])[C@H](F)C1 242688440 351828842 /nfs/dbraw/zinc/82/88/42/351828842.db2.gz VQBDTLZWTUNKMP-RKDXNWHRSA-N 2 1 174.263 1.158 40 0 ADABMP CCCC[N@H+]1CC[C@@H]([NH3+])[C@H](F)C1 242688440 351828846 /nfs/dbraw/zinc/82/88/46/351828846.db2.gz VQBDTLZWTUNKMP-RKDXNWHRSA-N 2 1 174.263 1.158 40 0 ADABMP CCCC[N@@H+]1CC[C@@H]([NH3+])[C@@H](F)C1 242688436 351828886 /nfs/dbraw/zinc/82/88/86/351828886.db2.gz VQBDTLZWTUNKMP-DTWKUNHWSA-N 2 1 174.263 1.158 40 0 ADABMP CCCC[N@H+]1CC[C@@H]([NH3+])[C@@H](F)C1 242688436 351828889 /nfs/dbraw/zinc/82/88/89/351828889.db2.gz VQBDTLZWTUNKMP-DTWKUNHWSA-N 2 1 174.263 1.158 40 0 ADABMP CCCC[N@@H+]1CC[C@H]([NH3+])[C@H](F)C1 242688435 351828923 /nfs/dbraw/zinc/82/89/23/351828923.db2.gz VQBDTLZWTUNKMP-BDAKNGLRSA-N 2 1 174.263 1.158 40 0 ADABMP CCCC[N@H+]1CC[C@H]([NH3+])[C@H](F)C1 242688435 351828926 /nfs/dbraw/zinc/82/89/26/351828926.db2.gz VQBDTLZWTUNKMP-BDAKNGLRSA-N 2 1 174.263 1.158 40 0 ADABMP CCCC[N@@H+]1CC[C@H]([NH3+])[C@@H](F)C1 242688438 351829014 /nfs/dbraw/zinc/82/90/14/351829014.db2.gz VQBDTLZWTUNKMP-IUCAKERBSA-N 2 1 174.263 1.158 40 0 ADABMP CCCC[N@H+]1CC[C@H]([NH3+])[C@@H](F)C1 242688438 351829017 /nfs/dbraw/zinc/82/90/17/351829017.db2.gz VQBDTLZWTUNKMP-IUCAKERBSA-N 2 1 174.263 1.158 40 0 ADABMP C[C@H]([NH3+])C[N@@H+]1CC[C@H]2CCCC[C@H]2C1 252470041 351838527 /nfs/dbraw/zinc/83/85/27/351838527.db2.gz QCUKLRANIOWJDT-TUAOUCFPSA-N 2 1 196.338 1.846 40 0 ADABMP C[C@H]([NH3+])C[N@H+]1CC[C@H]2CCCC[C@H]2C1 252470041 351838532 /nfs/dbraw/zinc/83/85/32/351838532.db2.gz QCUKLRANIOWJDT-TUAOUCFPSA-N 2 1 196.338 1.846 40 0 ADABMP C[C@H]([NH3+])C[N@@H+]1CC[C@@H]2CCCC[C@H]2C1 252470040 351838628 /nfs/dbraw/zinc/83/86/28/351838628.db2.gz QCUKLRANIOWJDT-SRVKXCTJSA-N 2 1 196.338 1.846 40 0 ADABMP C[C@H]([NH3+])C[N@H+]1CC[C@@H]2CCCC[C@H]2C1 252470040 351838632 /nfs/dbraw/zinc/83/86/32/351838632.db2.gz QCUKLRANIOWJDT-SRVKXCTJSA-N 2 1 196.338 1.846 40 0 ADABMP CC(C)C1=[NH+]C[C@]2(CCC[N@H+](C)C2)N1 252497781 351839974 /nfs/dbraw/zinc/83/99/74/351839974.db2.gz QPORQJSFELLMFU-NSHDSACASA-N 2 1 195.310 1.109 40 0 ADABMP CC(C)C1=[NH+]C[C@]2(CCC[N@@H+](C)C2)N1 252497781 351839977 /nfs/dbraw/zinc/83/99/77/351839977.db2.gz QPORQJSFELLMFU-NSHDSACASA-N 2 1 195.310 1.109 40 0 ADABMP CC(C)C1=[NH+]C[C@@]2(CCC[N@H+](C)C2)N1 252497780 351840123 /nfs/dbraw/zinc/84/01/23/351840123.db2.gz QPORQJSFELLMFU-LLVKDONJSA-N 2 1 195.310 1.109 40 0 ADABMP CC(C)C1=[NH+]C[C@@]2(CCC[N@@H+](C)C2)N1 252497780 351840125 /nfs/dbraw/zinc/84/01/25/351840125.db2.gz QPORQJSFELLMFU-LLVKDONJSA-N 2 1 195.310 1.109 40 0 ADABMP C1CC(C[N@@H+]2CCC[C@H]3C[NH2+]C[C@H]32)C1 299894724 351893858 /nfs/dbraw/zinc/89/38/58/351893858.db2.gz ZPBWLNLKEBERIG-NWDGAFQWSA-N 2 1 194.322 1.470 40 0 ADABMP C1CC(C[N@H+]2CCC[C@H]3C[NH2+]C[C@H]32)C1 299894724 351893862 /nfs/dbraw/zinc/89/38/62/351893862.db2.gz ZPBWLNLKEBERIG-NWDGAFQWSA-N 2 1 194.322 1.470 40 0 ADABMP C[C@]12C[NH2+][C@]3(C[NH3+])C[C@H]1CC[C@]23C 583929815 371834695 /nfs/dbraw/zinc/83/46/95/371834695.db2.gz BOVZUUXEJGMUBD-YTWAJWBKSA-N 2 1 180.295 1.113 40 0 ADABMP CC(C)(C)[N@H+]1C[C@@H]2CC[C@H](C1)C2[NH3+] 32629137 375294162 /nfs/dbraw/zinc/29/41/62/375294162.db2.gz HXEOCJDNAJZJJB-ULKQDVFKSA-N 2 1 182.311 1.454 40 0 ADABMP Cc1c[nH+]c2n1CCC21CC[NH2+]CC1 306139614 526170008 /nfs/dbraw/zinc/17/00/08/526170008.db2.gz TVTLLAIXMDOHTQ-UHFFFAOYSA-N 2 1 191.278 1.216 40 0 ADABMP