smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1ccnc1C1=C[C@@H]([NH3+])C[NH2+]C1 675077769 537800355 /nfs/dbraw/zinc/80/03/55/537800355.db2.gz IEDXWNJSHZUQRR-SECBINFHSA-N 2 2 192.266 0.217 10 10 ACCELP CCn1ccnc1C1=C[C@H]([NH3+])C[NH2+]C1 675077770 537800421 /nfs/dbraw/zinc/80/04/21/537800421.db2.gz IEDXWNJSHZUQRR-VIFPVBQESA-N 2 2 192.266 0.217 10 10 ACCELP Cc1cc(O)c([C@H]([NH3+])C[NH3+])c(O)c1 72200183 572639323 /nfs/dbraw/zinc/63/93/23/572639323.db2.gz HIEGNLQUWLUZPZ-ZCFIWIBFSA-N 2 2 182.223 0.365 10 10 ACCELP Cc1c(F)ccc(O)c1[C@H]([NH3+])C[NH3+] 104575461 573023507 /nfs/dbraw/zinc/02/35/07/573023507.db2.gz LWLFKBVXEFGDIJ-SSDOTTSWSA-N 2 2 184.214 0.798 10 10 ACCELP CCc1cc(N)c(O)c([C@@H]([NH3+])C[NH3+])c1 238332819 573281159 /nfs/dbraw/zinc/28/11/59/573281159.db2.gz IBSORQHVYLPFSI-VIFPVBQESA-N 2 2 195.266 0.495 10 10 ACCELP C[C@H]([NH2+]CC[NH3+])c1cc(O)ccc1O 37712445 572181378 /nfs/dbraw/zinc/18/13/78/572181378.db2.gz LZCWMYIZHVRYRR-ZETCQYMHSA-N 2 2 196.250 0.707 10 10 ACCELP Cc1cc(N)cc([C@H]([NH3+])C[NH3+])c1O 238448832 573614372 /nfs/dbraw/zinc/61/43/72/573614372.db2.gz AAPUBXDCJCQVEO-MRVPVSSYSA-N 2 2 181.239 0.241 10 10 ACCELP C[NH2+]C[C@H]1Cc2cccc(O)c2C[NH2+]1 257842120 573655232 /nfs/dbraw/zinc/65/52/32/573655232.db2.gz MMVXBSCAYVNOKH-SECBINFHSA-N 2 2 192.262 0.626 10 10 ACCELP Cc1cc(O)c(O)c([C@@H]([NH3+])C[NH3+])c1 238471531 573657883 /nfs/dbraw/zinc/65/78/83/573657883.db2.gz AVOPYTNUDUMBIX-ZETCQYMHSA-N 2 2 182.223 0.365 10 10 ACCELP Cc1cc(O)c(O)c([C@H]([NH3+])C[NH3+])c1 238471609 573662680 /nfs/dbraw/zinc/66/26/80/573662680.db2.gz AVOPYTNUDUMBIX-SSDOTTSWSA-N 2 2 182.223 0.365 10 10 ACCELP Cc1cc(O)cc([C@H]([NH3+])C[NH3+])c1O 238479907 573692346 /nfs/dbraw/zinc/69/23/46/573692346.db2.gz HWPZBSIXSDYGMA-MRVPVSSYSA-N 2 2 182.223 0.365 10 10 ACCELP [NH3+]C[C@]1(c2ccccc2O)CC[NH2+]1 258124536 573770280 /nfs/dbraw/zinc/77/02/80/573770280.db2.gz KCGRKHDRYOKGGQ-JTQLQIEISA-N 2 2 178.235 0.540 10 10 ACCELP Cc1cccc(O)c1[C@H]([NH3+])C[NH3+] 238536899 573843955 /nfs/dbraw/zinc/84/39/55/573843955.db2.gz SQWJDCBITKBQQV-SSDOTTSWSA-N 2 2 166.224 0.659 10 10 ACCELP Cc1cccc(O)c1[C@@H]([NH3+])C[NH3+] 238536092 573844623 /nfs/dbraw/zinc/84/46/23/573844623.db2.gz SQWJDCBITKBQQV-ZETCQYMHSA-N 2 2 166.224 0.659 10 10 ACCELP C[NH2+]C[C@@H]([NH3+])c1ccccc1O 258160414 573848931 /nfs/dbraw/zinc/84/89/31/573848931.db2.gz NMJVZTKSPQYQPL-MRVPVSSYSA-N 2 2 166.224 0.611 10 10 ACCELP CC(C)C[C@@H]([NH3+])C(=O)C[N+]#N 25667776 571755075 /nfs/dbraw/zinc/75/50/75/571755075.db2.gz UWZOXCCPTMOHGD-ZCFIWIBFSA-N 2 2 155.201 0.230 10 10 ACCELP CC(C)C[C@H]([NH3+])C(=O)C[N+]#N 25667782 571756156 /nfs/dbraw/zinc/75/61/56/571756156.db2.gz UWZOXCCPTMOHGD-LURJTMIESA-N 2 2 155.201 0.230 10 10 ACCELP CN(C)c1ccc([C@H]([NH3+])C[NH3+])cc1 35677140 571828437 /nfs/dbraw/zinc/82/84/37/571828437.db2.gz PUQVBKUUUKZDNX-SNVBAGLBSA-N 2 2 179.267 0.711 10 10 ACCELP CN(C)c1ccc([C@@H]([NH3+])C[NH3+])cc1 35677141 571829304 /nfs/dbraw/zinc/82/93/04/571829304.db2.gz PUQVBKUUUKZDNX-JTQLQIEISA-N 2 2 179.267 0.711 10 10 ACCELP [NH3+]c1ccc(N2C[C@@H]3C[C@H](C2)[NH2+]3)cc1 214573947 571872128 /nfs/dbraw/zinc/87/21/28/571872128.db2.gz GDHNGBMBLGBLTO-AOOOYVTPSA-N 2 2 189.262 0.819 10 10 ACCELP [NH3+]CCCSCc1c[nH+]c[nH]1 39133113 571942070 /nfs/dbraw/zinc/94/20/70/571942070.db2.gz JZVCYBBCFWYOKU-UHFFFAOYSA-N 2 2 171.269 0.992 10 10 ACCELP [NH3+]CCCSCc1c[nH]c[nH+]1 39133113 571942072 /nfs/dbraw/zinc/94/20/72/571942072.db2.gz JZVCYBBCFWYOKU-UHFFFAOYSA-N 2 2 171.269 0.992 10 10 ACCELP C[C@H]([NH2+]CC[NH3+])c1ccc(O)cc1O 37712402 572174725 /nfs/dbraw/zinc/17/47/25/572174725.db2.gz WCMLGODEQXDLDR-ZETCQYMHSA-N 2 2 196.250 0.707 10 10 ACCELP COc1ccc(O)c(C[NH2+]CC[NH3+])c1 37712703 572177968 /nfs/dbraw/zinc/17/79/68/572177968.db2.gz KEEIQJPHLLXBIQ-UHFFFAOYSA-N 2 2 196.250 0.449 10 10 ACCELP C[N@@H+]1CCc2cccc(O)c2[C@H]1C[NH3+] 74269021 572519727 /nfs/dbraw/zinc/51/97/27/572519727.db2.gz VFVMIVZHJLWFGW-SECBINFHSA-N 2 2 192.262 0.880 10 10 ACCELP C[N@@H+]1CCc2cccc(O)c2[C@@H]1C[NH3+] 74269017 572519261 /nfs/dbraw/zinc/51/92/61/572519261.db2.gz VFVMIVZHJLWFGW-VIFPVBQESA-N 2 2 192.262 0.880 10 10 ACCELP C[N@H+]1CCc2cccc(O)c2[C@@H]1C[NH3+] 74269017 572519263 /nfs/dbraw/zinc/51/92/63/572519263.db2.gz VFVMIVZHJLWFGW-VIFPVBQESA-N 2 2 192.262 0.880 10 10 ACCELP C[N@H+]1CCc2cccc(O)c2[C@H]1C[NH3+] 74269021 572519730 /nfs/dbraw/zinc/51/97/30/572519730.db2.gz VFVMIVZHJLWFGW-SECBINFHSA-N 2 2 192.262 0.880 10 10 ACCELP C[NH2+]CCSCc1c[nH+]c[nH]1 238345259 572583313 /nfs/dbraw/zinc/58/33/13/572583313.db2.gz WMPGXUJGCTYOSA-UHFFFAOYSA-N 2 2 171.269 0.862 10 10 ACCELP C[NH2+]CCSCc1c[nH]c[nH+]1 238345259 572583315 /nfs/dbraw/zinc/58/33/15/572583315.db2.gz WMPGXUJGCTYOSA-UHFFFAOYSA-N 2 2 171.269 0.862 10 10 ACCELP Cc1cc(C)c(O)c([C@H]([NH3+])C[NH3+])c1 72200157 572637017 /nfs/dbraw/zinc/63/70/17/572637017.db2.gz ZSAVWVDDYWPSRB-SECBINFHSA-N 2 2 180.251 0.968 10 10 ACCELP Cc1cc(O)c([C@@H]([NH3+])C[NH3+])cc1C 72200146 572637063 /nfs/dbraw/zinc/63/70/63/572637063.db2.gz IKDLIPLTWQJTOS-VIFPVBQESA-N 2 2 180.251 0.968 10 10 ACCELP Cc1ccc([C@@H]([NH3+])C[NH3+])c(O)c1C 72200154 572636632 /nfs/dbraw/zinc/63/66/32/572636632.db2.gz NRRARDSOEJSMDM-VIFPVBQESA-N 2 2 180.251 0.968 10 10 ACCELP Cc1cc(C=O)c(O)c([C@H]([NH3+])C[NH3+])c1 72200391 572636945 /nfs/dbraw/zinc/63/69/45/572636945.db2.gz FMIRNCVBDAJGDJ-SECBINFHSA-N 2 2 194.234 0.472 10 10 ACCELP Cc1cc(O)c([C@H]([NH3+])C[NH3+])cc1F 72200217 572636721 /nfs/dbraw/zinc/63/67/21/572636721.db2.gz NXFURDJMYDQHSJ-MRVPVSSYSA-N 2 2 184.214 0.798 10 10 ACCELP CCc1ccc(O)c([C@@H]([NH3+])C[NH3+])c1 72200148 572636884 /nfs/dbraw/zinc/63/68/84/572636884.db2.gz ADXCTJWCZPJAQV-VIFPVBQESA-N 2 2 180.251 0.913 10 10 ACCELP Cc1ccc([C@H]([NH3+])C[NH3+])c(O)c1C 72200153 572636959 /nfs/dbraw/zinc/63/69/59/572636959.db2.gz NRRARDSOEJSMDM-SECBINFHSA-N 2 2 180.251 0.968 10 10 ACCELP Cc1cc(O)c([C@H]([NH3+])C[NH3+])cc1C 72200145 572637397 /nfs/dbraw/zinc/63/73/97/572637397.db2.gz IKDLIPLTWQJTOS-SECBINFHSA-N 2 2 180.251 0.968 10 10 ACCELP Cc1cc(N)c(O)c([C@@H]([NH3+])C[NH3+])c1 72200170 572637598 /nfs/dbraw/zinc/63/75/98/572637598.db2.gz UFNLFKQSAMWNAE-QMMMGPOBSA-N 2 2 181.239 0.241 10 10 ACCELP CCc1ccc(O)c([C@H]([NH3+])C[NH3+])c1 72200147 572637678 /nfs/dbraw/zinc/63/76/78/572637678.db2.gz ADXCTJWCZPJAQV-SECBINFHSA-N 2 2 180.251 0.913 10 10 ACCELP Cc1cc(C=O)c(O)c([C@@H]([NH3+])C[NH3+])c1 72200392 572637698 /nfs/dbraw/zinc/63/76/98/572637698.db2.gz FMIRNCVBDAJGDJ-VIFPVBQESA-N 2 2 194.234 0.472 10 10 ACCELP Cc1cc(O)c([C@@H]([NH3+])C[NH3+])c(O)c1 72200184 572637789 /nfs/dbraw/zinc/63/77/89/572637789.db2.gz HIEGNLQUWLUZPZ-LURJTMIESA-N 2 2 182.223 0.365 10 10 ACCELP Cc1c(F)ccc([C@@H]([NH3+])C[NH3+])c1O 72200224 572637951 /nfs/dbraw/zinc/63/79/51/572637951.db2.gz XCXSMAUHUTUTKZ-QMMMGPOBSA-N 2 2 184.214 0.798 10 10 ACCELP Cc1ccc(C)c([C@H]([NH3+])C[NH3+])c1O 72200151 572638125 /nfs/dbraw/zinc/63/81/25/572638125.db2.gz GEWWOKIVKBXTOX-MRVPVSSYSA-N 2 2 180.251 0.968 10 10 ACCELP Cc1cc(C)c([C@H]([NH3+])C[NH3+])c(O)c1 72200149 572638381 /nfs/dbraw/zinc/63/83/81/572638381.db2.gz OXWBDMQTIZZCSS-MRVPVSSYSA-N 2 2 180.251 0.968 10 10 ACCELP Cc1c(F)ccc([C@H]([NH3+])C[NH3+])c1O 72200223 572639286 /nfs/dbraw/zinc/63/92/86/572639286.db2.gz XCXSMAUHUTUTKZ-MRVPVSSYSA-N 2 2 184.214 0.798 10 10 ACCELP Cc1cc(C)c(O)c([C@@H]([NH3+])C[NH3+])c1 72200158 572639295 /nfs/dbraw/zinc/63/92/95/572639295.db2.gz ZSAVWVDDYWPSRB-VIFPVBQESA-N 2 2 180.251 0.968 10 10 ACCELP Cc1cc(O)c([C@@H]([NH3+])C[NH3+])cc1F 72200218 572639058 /nfs/dbraw/zinc/63/90/58/572639058.db2.gz NXFURDJMYDQHSJ-QMMMGPOBSA-N 2 2 184.214 0.798 10 10 ACCELP Cc1ccc(C)c([C@@H]([NH3+])C[NH3+])c1O 72200152 572639473 /nfs/dbraw/zinc/63/94/73/572639473.db2.gz GEWWOKIVKBXTOX-QMMMGPOBSA-N 2 2 180.251 0.968 10 10 ACCELP Cc1cc(N)c(O)c([C@H]([NH3+])C[NH3+])c1 72200169 572639687 /nfs/dbraw/zinc/63/96/87/572639687.db2.gz UFNLFKQSAMWNAE-MRVPVSSYSA-N 2 2 181.239 0.241 10 10 ACCELP Cc1cc(C)c([C@@H]([NH3+])C[NH3+])c(O)c1 72200150 572639770 /nfs/dbraw/zinc/63/97/70/572639770.db2.gz OXWBDMQTIZZCSS-QMMMGPOBSA-N 2 2 180.251 0.968 10 10 ACCELP Cc1c(F)ccc(O)c1[C@@H]([NH3+])C[NH3+] 104575464 573025346 /nfs/dbraw/zinc/02/53/46/573025346.db2.gz LWLFKBVXEFGDIJ-ZETCQYMHSA-N 2 2 184.214 0.798 10 10 ACCELP Cn1cc[nH+]c1/C=C\CC[NH3+] 211571759 573139952 /nfs/dbraw/zinc/13/99/52/573139952.db2.gz GZIDIRHYVSHODO-RQOWECAXSA-N 2 2 151.213 0.782 10 10 ACCELP C[n+]1ccc(C(=O)C[NH+](C)C)cc1 238290431 573143388 /nfs/dbraw/zinc/14/33/88/573143388.db2.gz DTSVCFDQCMHBHJ-UHFFFAOYSA-N 2 2 179.243 0.255 10 10 ACCELP CCc1cc(N)c(O)c([C@H]([NH3+])C[NH3+])c1 238332886 573282495 /nfs/dbraw/zinc/28/24/95/573282495.db2.gz IBSORQHVYLPFSI-SECBINFHSA-N 2 2 195.266 0.495 10 10 ACCELP [NH3+]C[C@H]1Cc2cccc(O)c2C[NH2+]1 257810935 573401879 /nfs/dbraw/zinc/40/18/79/573401879.db2.gz ASKYBUZXOJPMCN-MRVPVSSYSA-N 2 2 178.235 0.365 10 10 ACCELP [NH3+]C[C@@H]1Cc2cccc(O)c2C[NH2+]1 257810936 573404667 /nfs/dbraw/zinc/40/46/67/573404667.db2.gz ASKYBUZXOJPMCN-QMMMGPOBSA-N 2 2 178.235 0.365 10 10 ACCELP Cc1cc(N)cc([C@@H]([NH3+])C[NH3+])c1O 238448430 573608942 /nfs/dbraw/zinc/60/89/42/573608942.db2.gz AAPUBXDCJCQVEO-QMMMGPOBSA-N 2 2 181.239 0.241 10 10 ACCELP C[NH2+]C[C@@H]1Cc2cccc(O)c2C[NH2+]1 257842121 573657056 /nfs/dbraw/zinc/65/70/56/573657056.db2.gz MMVXBSCAYVNOKH-VIFPVBQESA-N 2 2 192.262 0.626 10 10 ACCELP Cc1cc(O)c([C@H]([NH3+])C[NH3+])cc1N 238475595 573671559 /nfs/dbraw/zinc/67/15/59/573671559.db2.gz FFBFBDGVFJXCMH-MRVPVSSYSA-N 2 2 181.239 0.241 10 10 ACCELP Cc1cc(O)c([C@H]([NH3+])C[NH3+])cc1O 238475619 573672794 /nfs/dbraw/zinc/67/27/94/573672794.db2.gz DZHVNPXLZWYOJB-SSDOTTSWSA-N 2 2 182.223 0.365 10 10 ACCELP Cc1cc(O)cc([C@@H]([NH3+])C[NH3+])c1O 238479547 573688996 /nfs/dbraw/zinc/68/89/96/573688996.db2.gz HWPZBSIXSDYGMA-QMMMGPOBSA-N 2 2 182.223 0.365 10 10 ACCELP Cc1cc([C@@H]([NH3+])C[NH3+])c(O)cc1F 238512517 573779929 /nfs/dbraw/zinc/77/99/29/573779929.db2.gz HOZIGSIMKPZOCU-QMMMGPOBSA-N 2 2 184.214 0.798 10 10 ACCELP Cc1cc([C@H]([NH3+])C[NH3+])c(O)cc1F 238523175 573818779 /nfs/dbraw/zinc/81/87/79/573818779.db2.gz HOZIGSIMKPZOCU-MRVPVSSYSA-N 2 2 184.214 0.798 10 10 ACCELP C[NH2+]C[C@H]([NH3+])c1ccccc1O 258160418 573845266 /nfs/dbraw/zinc/84/52/66/573845266.db2.gz NMJVZTKSPQYQPL-QMMMGPOBSA-N 2 2 166.224 0.611 10 10 ACCELP Cc1c(O)ccc([C@@H]([NH3+])C[NH3+])c1O 238539902 573852053 /nfs/dbraw/zinc/85/20/53/573852053.db2.gz WICMQIFQMPQHIH-ZETCQYMHSA-N 2 2 182.223 0.365 10 10 ACCELP Cc1c(O)ccc([C@H]([NH3+])C[NH3+])c1O 238539993 573852213 /nfs/dbraw/zinc/85/22/13/573852213.db2.gz WICMQIFQMPQHIH-SSDOTTSWSA-N 2 2 182.223 0.365 10 10 ACCELP [NH3+]C[C@H]1[NH2+]CCc2cccc(O)c21 257899362 573919753 /nfs/dbraw/zinc/91/97/53/573919753.db2.gz OREASKJBZCEUBZ-MRVPVSSYSA-N 2 2 178.235 0.538 10 10 ACCELP [NH3+]C[C@@H]1[NH2+]CCc2cccc(O)c21 257899364 573920021 /nfs/dbraw/zinc/92/00/21/573920021.db2.gz OREASKJBZCEUBZ-QMMMGPOBSA-N 2 2 178.235 0.538 10 10 ACCELP CCc1cccc([C@@H]([NH3+])C[NH3+])c1O 72200144 343561396 /nfs/dbraw/zinc/56/13/96/343561396.db2.gz YFQUODQTWMVLNZ-VIFPVBQESA-N 2 2 180.251 0.913 10 10 ACCELP C=Cc1ccc(O)c([C@@H]([NH3+])C[NH3+])c1 72200108 166222222 /nfs/dbraw/zinc/22/22/22/166222222.db2.gz XXULMFWPKLFAFJ-VIFPVBQESA-N 2 2 178.235 0.994 10 10 ACCELP C=Cc1ccc(O)c([C@H]([NH3+])C[NH3+])c1 72200107 166223212 /nfs/dbraw/zinc/22/32/12/166223212.db2.gz XXULMFWPKLFAFJ-SECBINFHSA-N 2 2 178.235 0.994 10 10 ACCELP C[NH2+]C[C@@H]1[NH2+]CCc2cccc(O)c21 83660573 168009990 /nfs/dbraw/zinc/00/99/90/168009990.db2.gz WMSVTOLTTXZAQD-VIFPVBQESA-N 2 2 192.262 0.798 10 10 ACCELP C[NH2+]C[C@H]1[NH2+]CCc2cccc(O)c21 83660572 168014954 /nfs/dbraw/zinc/01/49/54/168014954.db2.gz WMSVTOLTTXZAQD-SECBINFHSA-N 2 2 192.262 0.798 10 10 ACCELP C[NH2+][C@@H](C[NH3+])c1ccc(N(C)C)cc1 50269842 168036142 /nfs/dbraw/zinc/03/61/42/168036142.db2.gz WYLXOCXYMUPQPB-NSHDSACASA-N 2 2 193.294 0.972 10 10 ACCELP C[NH2+][C@H](C[NH3+])c1ccc(N(C)C)cc1 50269843 168053662 /nfs/dbraw/zinc/05/36/62/168053662.db2.gz WYLXOCXYMUPQPB-LLVKDONJSA-N 2 2 193.294 0.972 10 10 ACCELP COc1cc(C)cc(O)c1[C@@H]([NH3+])C[NH3+] 72200498 168230272 /nfs/dbraw/zinc/23/02/72/168230272.db2.gz DEGZDQBTFBTZDE-ZETCQYMHSA-N 2 2 196.250 0.668 10 10 ACCELP COc1cc(C)cc(O)c1[C@H]([NH3+])C[NH3+] 72200497 168230581 /nfs/dbraw/zinc/23/05/81/168230581.db2.gz DEGZDQBTFBTZDE-SSDOTTSWSA-N 2 2 196.250 0.668 10 10 ACCELP COc1cc(C)c(O)c([C@H]([NH3+])C[NH3+])c1 72200491 168230696 /nfs/dbraw/zinc/23/06/96/168230696.db2.gz JJYUSXFQYZNONG-SECBINFHSA-N 2 2 196.250 0.668 10 10 ACCELP COc1cc(C)cc([C@H]([NH3+])C[NH3+])c1O 72200493 168230930 /nfs/dbraw/zinc/23/09/30/168230930.db2.gz PMQKSTDZQXUBKE-MRVPVSSYSA-N 2 2 196.250 0.668 10 10 ACCELP COc1cc(C)cc([C@@H]([NH3+])C[NH3+])c1O 72200494 168231086 /nfs/dbraw/zinc/23/10/86/168231086.db2.gz PMQKSTDZQXUBKE-QMMMGPOBSA-N 2 2 196.250 0.668 10 10 ACCELP COc1cc(C)c(O)c([C@@H]([NH3+])C[NH3+])c1 72200492 168231302 /nfs/dbraw/zinc/23/13/02/168231302.db2.gz JJYUSXFQYZNONG-VIFPVBQESA-N 2 2 196.250 0.668 10 10 ACCELP COc1cc([C@H]([NH3+])C[NH3+])cc(O)c1O 72200535 168238476 /nfs/dbraw/zinc/23/84/76/168238476.db2.gz XHTOCOQDLKQIQX-ZCFIWIBFSA-N 2 2 198.222 0.065 10 10 ACCELP COc1cc([C@@H]([NH3+])C[NH3+])cc(O)c1O 72200536 168238566 /nfs/dbraw/zinc/23/85/66/168238566.db2.gz XHTOCOQDLKQIQX-LURJTMIESA-N 2 2 198.222 0.065 10 10 ACCELP COc1cc([C@@H]([NH3+])C[NH3+])c(O)cc1C 72200490 168239017 /nfs/dbraw/zinc/23/90/17/168239017.db2.gz FEEYJKHBXCWOGF-QMMMGPOBSA-N 2 2 196.250 0.668 10 10 ACCELP COc1cc([C@H]([NH3+])C[NH3+])c(O)cc1C 72200489 168239113 /nfs/dbraw/zinc/23/91/13/168239113.db2.gz FEEYJKHBXCWOGF-MRVPVSSYSA-N 2 2 196.250 0.668 10 10 ACCELP COc1ccc(C)c([C@H]([NH3+])C[NH3+])c1O 72200495 168246485 /nfs/dbraw/zinc/24/64/85/168246485.db2.gz FGUBEMWMGFCZQB-SSDOTTSWSA-N 2 2 196.250 0.668 10 10 ACCELP COc1ccc(C)c([C@@H]([NH3+])C[NH3+])c1O 72200496 168246627 /nfs/dbraw/zinc/24/66/27/168246627.db2.gz 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[NH3+]Cc1c2[nH]cc[nH+]c-2ccc1=O 27652597 169218511 /nfs/dbraw/zinc/21/85/11/169218511.db2.gz FKFKWQZAJMWUNZ-UHFFFAOYSA-N 2 2 175.191 0.794 10 10 ACCELP [NH3+]c1ccc(N2C[C@@H]3C[C@H]2C[NH2+]3)cc1 39115371 169293126 /nfs/dbraw/zinc/29/31/26/169293126.db2.gz UFRXDOLANGFSNO-ONGXEEELSA-N 2 2 189.262 0.819 10 10 ACCELP [NH3+]C[C@H]1[NH2+]CCc2cc(O)c(O)cc21 27560999 169218055 /nfs/dbraw/zinc/21/80/55/169218055.db2.gz BYPHSSCYRUMHGD-MRVPVSSYSA-N 2 2 194.234 0.243 10 10 ACCELP COc1ccc(O)c([C@H]([NH3+])C[NH3+])c1 72200181 171109052 /nfs/dbraw/zinc/10/90/52/171109052.db2.gz TVFWYVBZYGWSDZ-MRVPVSSYSA-N 2 2 182.223 0.359 10 10 ACCELP COc1ccc(O)c([C@@H]([NH3+])C[NH3+])c1 72200182 171109483 /nfs/dbraw/zinc/10/94/83/171109483.db2.gz TVFWYVBZYGWSDZ-QMMMGPOBSA-N 2 2 182.223 0.359 10 10 ACCELP [NH3+]c1ccc(N2C[C@H]3C[C@@H]2C[NH2+]3)cc1 199607911 344361732 /nfs/dbraw/zinc/36/17/32/344361732.db2.gz UFRXDOLANGFSNO-MWLCHTKSSA-N 2 2 189.262 0.819 10 10 ACCELP Cc1cc(F)cc([C@@H]([NH3+])C[NH3+])c1O 72200212 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MLBWJSQHVHDMTF-SSDOTTSWSA-N 2 2 184.214 0.798 10 10 ACCELP Cc1cccc([C@@H]([NH3+])C[NH3+])c1O 72200016 343561340 /nfs/dbraw/zinc/56/13/40/343561340.db2.gz FYWBWUDPODFYPK-QMMMGPOBSA-N 2 2 166.224 0.659 10 10 ACCELP Cc1ccc(F)c(O)c1[C@H]([NH3+])C[NH3+] 72200219 343561387 /nfs/dbraw/zinc/56/13/87/343561387.db2.gz XRVVYVHNALRBGP-SSDOTTSWSA-N 2 2 184.214 0.798 10 10 ACCELP Cc1ccc(O)c([C@H]([NH3+])C[NH3+])c1 72200011 343561444 /nfs/dbraw/zinc/56/14/44/343561444.db2.gz RMWCSXAJEUAYIZ-MRVPVSSYSA-N 2 2 166.224 0.659 10 10 ACCELP Cc1ccc(F)c(O)c1[C@@H]([NH3+])C[NH3+] 72200220 343561453 /nfs/dbraw/zinc/56/14/53/343561453.db2.gz XRVVYVHNALRBGP-ZETCQYMHSA-N 2 2 184.214 0.798 10 10 ACCELP Cc1cccc([C@H]([NH3+])C[NH3+])c1O 72200015 343561538 /nfs/dbraw/zinc/56/15/38/343561538.db2.gz FYWBWUDPODFYPK-MRVPVSSYSA-N 2 2 166.224 0.659 10 10 ACCELP CCc1cccc([C@H]([NH3+])C[NH3+])c1O 72200143 343561585 /nfs/dbraw/zinc/56/15/85/343561585.db2.gz YFQUODQTWMVLNZ-SECBINFHSA-N 2 2 180.251 0.913 10 10 ACCELP CCOc1cccc([C@@H]([NH3+])C[NH3+])c1O 72200478 343561598 /nfs/dbraw/zinc/56/15/98/343561598.db2.gz CKCRMXFAFABTKL-QMMMGPOBSA-N 2 2 196.250 0.749 10 10 ACCELP Cc1ccc(O)c([C@@H]([NH3+])C[NH3+])c1 72200012 343561628 /nfs/dbraw/zinc/56/16/28/343561628.db2.gz RMWCSXAJEUAYIZ-QMMMGPOBSA-N 2 2 166.224 0.659 10 10 ACCELP CCOc1cccc([C@H]([NH3+])C[NH3+])c1O 72200477 351614882 /nfs/dbraw/zinc/61/48/82/351614882.db2.gz CKCRMXFAFABTKL-MRVPVSSYSA-N 2 2 196.250 0.749 10 10 ACCELP Cn1cc[nH+]c1/C=C1/CC[NH2+]C1 575462218 352251121 /nfs/dbraw/zinc/25/11/21/352251121.db2.gz ZWLVVHHKEXMPNY-VURMDHGXSA-N 2 2 163.224 0.797 10 10 ACCELP Cn1cc[nH+]c1C=C1CC([NH3+])C1 575560890 352679043 /nfs/dbraw/zinc/67/90/43/352679043.db2.gz WTHBGILMTHFZBL-UHFFFAOYSA-N 2 2 163.224 0.925 10 10 ACCELP [NH3+]Cc1cc(Cl)c(O)c(C[NH3+])c1 575602942 352866872 /nfs/dbraw/zinc/86/68/72/352866872.db2.gz WNMVFXZUJKBMJC-UHFFFAOYSA-N 2 2 186.642 0.963 10 10 ACCELP CCc1cc(O)c(O)c([C@H]([NH3+])C[NH3+])c1 238335604 573298475 /nfs/dbraw/zinc/29/84/75/573298475.db2.gz VJODWQZDVLBBOI-MRVPVSSYSA-N 2 2 196.250 0.619 10 10 ACCELP CCc1cc(O)c(O)c([C@@H]([NH3+])C[NH3+])c1 238335526 573298511 /nfs/dbraw/zinc/29/85/11/573298511.db2.gz VJODWQZDVLBBOI-QMMMGPOBSA-N 2 2 196.250 0.619 10 10 ACCELP Cn1cc[nH+]c1/C=C/CC[NH3+] 86570983 573491060 /nfs/dbraw/zinc/49/10/60/573491060.db2.gz GZIDIRHYVSHODO-DUXPYHPUSA-N 2 2 151.213 0.782 10 10 ACCELP CCOc1cccc(O)c1[C@H]([NH3+])C[NH3+] 238301936 573682311 /nfs/dbraw/zinc/68/23/11/573682311.db2.gz MXGKEZMPKHTPJI-SSDOTTSWSA-N 2 2 196.250 0.749 10 10 ACCELP [NH3+]C[C@@]1(c2ccccc2O)CC[NH2+]1 258124539 573768003 /nfs/dbraw/zinc/76/80/03/573768003.db2.gz KCGRKHDRYOKGGQ-SNVBAGLBSA-N 2 2 178.235 0.540 10 10 ACCELP C[NH2+]CCNc1ccc([NH3+])cc1 224701572 573831568 /nfs/dbraw/zinc/83/15/68/573831568.db2.gz HGMQPSNKSSOKLJ-UHFFFAOYSA-N 2 2 165.240 0.900 10 10 ACCELP