smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](NC(=O)CN)C(=O)[O-] 2539706 342975423 /nfs/dbraw/zinc/97/54/23/342975423.db2.gz XHUWGEILXFVFMR-BYPYZUCNSA-N -1 3 160.173 -1.076 40 0 in-vitro AAABHM C[C@H]([NH3+])C(=O)N[C@H](C)P(=O)([O-])[O-] 37011464 343157352 /nfs/dbraw/zinc/15/73/52/343157352.db2.gz BHAYDBSYOBONRV-IMJSIDKUSA-N -1 3 196.143 -1.027 40 0 in-man AAABHM O=C1[N-]C(=O)[C@H]([C@@H]2CCOC2=O)N1 104151824 343729358 /nfs/dbraw/zinc/72/93/58/343729358.db2.gz OKBAVYNEKRSCAW-IMJSIDKUSA-N -1 3 184.151 -1.243 40 0 AAABHM CNNCc1c[nH]c(=O)[n-]c1=O 19167006 168024806 /nfs/dbraw/zinc/02/48/06/168024806.db2.gz SYKDRZQBYDVZJZ-UHFFFAOYSA-N -1 3 170.172 -1.713 40 0 AAABHM CNc1c(N)[nH]c(=O)[n-]c1=O 3091423 168062444 /nfs/dbraw/zinc/06/24/44/168062444.db2.gz GOHYPQOGUSLFJW-UHFFFAOYSA-N -1 3 156.145 -1.313 40 0 AAABHM CNc1[nH]c(=O)[n-]c(=O)c1N 72221056 168063892 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AAABHM COn1c(N)c(N=O)c(=O)[n-]c1=O 4085861 168290668 /nfs/dbraw/zinc/29/06/68/168290668.db2.gz OLCALDZFELHOAH-UHFFFAOYSA-N -1 3 186.127 -1.425 40 0 AAABHM CS(=O)(=O)c1c[nH]c(=O)nc1[O-] 1685271 168294631 /nfs/dbraw/zinc/29/46/31/168294631.db2.gz FWWCDHWPUUOPCH-UHFFFAOYSA-N -1 3 190.180 -1.533 40 0 AAABHM CS(=O)(=O)c1c[nH]c(=O)[n-]c1=O 1685271 168294633 /nfs/dbraw/zinc/29/46/33/168294633.db2.gz FWWCDHWPUUOPCH-UHFFFAOYSA-N -1 3 190.180 -1.533 40 0 AAABHM CS(=O)(=O)c1cc(=O)[n-]c(=O)[nH]1 1666762 168295370 /nfs/dbraw/zinc/29/53/70/168295370.db2.gz IBABLMOBNCGAMS-UHFFFAOYSA-N -1 3 190.180 -1.533 40 0 AAABHM C[C@@H](C(=O)[O-])S(=O)(=O)CCN 58249709 168326978 /nfs/dbraw/zinc/32/69/78/168326978.db2.gz GYVSUFYMMROLOC-BYPYZUCNSA-N -1 3 181.213 -1.167 40 0 AAABHM C[C@@H]([NH3+])C(=O)N[C@@H](C)P(=O)([O-])[O-] 37011462 168358808 /nfs/dbraw/zinc/35/88/08/168358808.db2.gz BHAYDBSYOBONRV-QWWZWVQMSA-N -1 3 196.143 -1.027 40 0 AAABHM C[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O 4533816 168359290 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/nfs/dbraw/zinc/02/96/08/169029608.db2.gz VHPXSVXJBWZORQ-UHFFFAOYSA-N -1 3 181.155 -1.468 40 0 endogenous,in-man AAABHM Cn1c([O-])c(N)c(=O)n(C)c1=O 1556846 169034683 /nfs/dbraw/zinc/03/46/83/169034683.db2.gz JOTUKEZMWVOABJ-UHFFFAOYSA-N -1 3 171.156 -1.628 40 0 AAABHM Cn1c(=O)[nH]c(=O)c2c([O-])c[nH]c21 14247010 169034716 /nfs/dbraw/zinc/03/47/16/169034716.db2.gz JXGWQCKMKJEKMY-UHFFFAOYSA-N -1 3 181.151 -1.318 40 0 AAABHM Cn1c(=O)c2c([O-])c[nH]c2n(C)c1=O 100129320 169034938 /nfs/dbraw/zinc/03/49/38/169034938.db2.gz BLDFUOAAUGXBEX-UHFFFAOYSA-N -1 3 195.178 -1.308 40 0 AAABHM Cn1nnc2c(=O)[n-]c(=O)[nH]c21 39268778 169070258 /nfs/dbraw/zinc/07/02/58/169070258.db2.gz GRHRZTAEHXFHEU-UHFFFAOYSA-N -1 3 167.128 -1.655 40 0 AAABHM NC(=O)CSC[C@@H](N)C(=O)[O-] 5131902 169153371 /nfs/dbraw/zinc/15/33/71/169153371.db2.gz VFKYKPOTSJWPIU-GSVOUGTGSA-N -1 3 178.213 -1.383 40 0 AAABHM NC(=O)CSC[C@H](N)C(=O)[O-] 1596714 169154225 /nfs/dbraw/zinc/15/42/25/169154225.db2.gz VFKYKPOTSJWPIU-VKHMYHEASA-N -1 3 178.213 -1.383 40 0 in-vivo AAABHM NC(=O)Cc1nccc(=O)[n-]1 40887670 169154460 /nfs/dbraw/zinc/15/44/60/169154460.db2.gz OORPNRJZFZIZGV-UHFFFAOYSA-N -1 3 153.141 -1.202 40 0 AAABHM NC(=O)C[S@](=O)C[C@H](N)C(=O)[O-] 4428796 169154734 /nfs/dbraw/zinc/15/47/34/169154734.db2.gz XSQKKPFNIVGDHL-CMEQDNRLSA-N -1 3 194.212 -2.368 40 0 in-vitro AAABHM NC(=O)C[S@](=O)C[C@@H](N)C(=O)[O-] 4428797 169154896 /nfs/dbraw/zinc/15/48/96/169154896.db2.gz XSQKKPFNIVGDHL-HERGUZPUSA-N -1 3 194.212 -2.368 40 0 in-vitro AAABHM NC(=O)C[S@@](=O)C[C@@H](N)C(=O)[O-] 1596716 169154997 /nfs/dbraw/zinc/15/49/97/169154997.db2.gz XSQKKPFNIVGDHL-GJJZLTNQSA-N -1 3 194.212 -2.368 40 0 in-vitro AAABHM NC(=O)Cc1nc(N)cc(=O)[n-]1 17315055 169155397 /nfs/dbraw/zinc/15/53/97/169155397.db2.gz RYTLFCBPZZOAEZ-UHFFFAOYSA-N -1 3 168.156 -1.620 40 0 AAABHM NC(=O)C[S@@](=O)C[C@H](N)C(=O)[O-] 1596715 169155443 /nfs/dbraw/zinc/15/54/43/169155443.db2.gz XSQKKPFNIVGDHL-UCWKHXCOSA-N -1 3 194.212 -2.368 40 0 in-vitro AAABHM NC(=O)NC(=O)c1c[nH]c(=O)[n-]c1=O 967496 169157041 /nfs/dbraw/zinc/15/70/41/169157041.db2.gz DBJUQUQWPSXNOK-UHFFFAOYSA-N -1 3 198.138 -2.128 40 0 AAABHM NC(=O)NOC[C@H]1NC(=O)[N-]C1=O 1746276 169157474 /nfs/dbraw/zinc/15/74/74/169157474.db2.gz OSNXEHYTTNFVIU-UWTATZPHSA-N -1 3 188.143 -2.206 40 0 in-vitro AAABHM NC(=O)NOC[C@H](N)C(=O)[O-] 5502118 169158393 /nfs/dbraw/zinc/15/83/93/169158393.db2.gz ZFLDWYJOQSXISF-REOHCLBHSA-N -1 3 163.133 -2.002 40 0 in-vitro AAABHM NC(=O)NOC[C@@H](N)C(=O)[O-] 1635732 169158505 /nfs/dbraw/zinc/15/85/05/169158505.db2.gz ZFLDWYJOQSXISF-UWTATZPHSA-N -1 3 163.133 -2.002 40 0 in-vitro AAABHM NC(=O)NOC[C@@H]1NC(=O)[N-]C1=O 2035035 169158737 /nfs/dbraw/zinc/15/87/37/169158737.db2.gz OSNXEHYTTNFVIU-REOHCLBHSA-N -1 3 188.143 -2.206 40 0 in-vitro AAABHM NC(=O)[C@@H](N)C[C@@H](F)C(=O)[O-] 2526232 169159840 /nfs/dbraw/zinc/15/98/40/169159840.db2.gz VNARKFMVXYXNIO-GBXIJSLDSA-N -1 3 164.136 -1.388 40 0 AAABHM NC(=O)[C@@H](N)C[C@H](F)C(=O)[O-] 2526233 169160212 /nfs/dbraw/zinc/16/02/12/169160212.db2.gz VNARKFMVXYXNIO-HRFVKAFMSA-N -1 3 164.136 -1.388 40 0 AAABHM NC(=O)Nc1cc(=O)[n-]c(=O)[nH]1 1708757 169160273 /nfs/dbraw/zinc/16/02/73/169160273.db2.gz BKSPDKWFNLDAKW-UHFFFAOYSA-N -1 3 170.128 -1.446 40 0 AAABHM NC(=O)[C@@H]1CCC[C@]12NC(=O)[N-]C2=O 5104224 169160626 /nfs/dbraw/zinc/16/06/26/169160626.db2.gz JHADRTVBURWEAC-NVNXEXLPSA-N -1 3 197.194 -1.150 40 0 AAABHM NC(=O)[C@@H]1CC[C@H](C(=O)[O-])N1 197482656 169161028 /nfs/dbraw/zinc/16/10/28/169161028.db2.gz IMPWVKCLUHMJPY-IUYQGCFVSA-N -1 3 158.157 -1.323 40 0 AAABHM NC(=O)[C@@H]1CCC[C@@]12NC(=O)[N-]C2=O 5104226 169161485 /nfs/dbraw/zinc/16/14/85/169161485.db2.gz JHADRTVBURWEAC-RNHFCUEFSA-N -1 3 197.194 -1.150 40 0 AAABHM NC(=O)[C@H](N)C[C@@H](F)C(=O)[O-] 15657790 169162093 /nfs/dbraw/zinc/16/20/93/169162093.db2.gz VNARKFMVXYXNIO-PWNYCUMCSA-N -1 3 164.136 -1.388 40 0 AAABHM NC(=O)[C@H](N)C[C@H](F)C(=O)[O-] 2510084 169162181 /nfs/dbraw/zinc/16/21/81/169162181.db2.gz VNARKFMVXYXNIO-STHAYSLISA-N 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169176757 /nfs/dbraw/zinc/17/67/57/169176757.db2.gz GVZOJMQNEQDAKR-UHFFFAOYSA-N -1 3 169.140 -1.795 40 0 AAABHM N[C@H](C[NH3+])P(=O)([O-])[O-] 59542147 169202458 /nfs/dbraw/zinc/20/24/58/169202458.db2.gz CCYLOQJVEOHSGI-REOHCLBHSA-N -1 3 140.079 -1.592 40 0 AAABHM NC[C@@H]([NH3+])P(=O)([O-])[O-] 59542147 169202460 /nfs/dbraw/zinc/20/24/60/169202460.db2.gz CCYLOQJVEOHSGI-REOHCLBHSA-N -1 3 140.079 -1.592 40 0 AAABHM [NH3+]C[C@@H](O)CP(=O)([O-])[O-] 33765217 169204612 /nfs/dbraw/zinc/20/46/12/169204612.db2.gz OWOIXRFDMCACSM-GSVOUGTGSA-N -1 3 155.090 -1.516 40 0 AAABHM N[C@@H](C[NH3+])P(=O)([O-])[O-] 59542148 169211216 /nfs/dbraw/zinc/21/12/16/169211216.db2.gz CCYLOQJVEOHSGI-UWTATZPHSA-N -1 3 140.079 -1.592 40 0 AAABHM NC[C@H]([NH3+])P(=O)([O-])[O-] 59542148 169211217 /nfs/dbraw/zinc/21/12/17/169211217.db2.gz CCYLOQJVEOHSGI-UWTATZPHSA-N -1 3 140.079 -1.592 40 0 AAABHM [NH3+]C[C@H](O)CP(=O)([O-])[O-] 33765216 169212343 /nfs/dbraw/zinc/21/23/43/169212343.db2.gz OWOIXRFDMCACSM-VKHMYHEASA-N -1 3 155.090 -1.516 40 0 AAABHM NNC1=NC(=O)C(=O)[N-]1 40537714 169236534 /nfs/dbraw/zinc/23/65/34/169236534.db2.gz ZJIAWRYVMDVVLM-UHFFFAOYSA-N -1 3 128.091 -2.538 40 0 in-vitro AAABHM NNc1cc(=O)[n-]c(=O)[nH]1 3954328 169237035 /nfs/dbraw/zinc/23/70/35/169237035.db2.gz QGIANYJQIJBTRC-UHFFFAOYSA-N -1 3 142.118 -1.512 40 0 in-vitro AAABHM NNc1cc(=O)[n-]c(N)n1 17301927 169237776 /nfs/dbraw/zinc/23/77/76/169237776.db2.gz LUWPFMIHXOPDBK-UHFFFAOYSA-N -1 3 141.134 -1.362 40 0 AAABHM NNc1c[nH]c(=O)[n-]c1=O 28047607 169237814 /nfs/dbraw/zinc/23/78/14/169237814.db2.gz RPHPAUARVIYUFT-UHFFFAOYSA-N -1 3 142.118 -1.651 40 0 AAABHM NOC[C@@H](N)C(=O)[O-] 1713589 169239585 /nfs/dbraw/zinc/23/95/85/169239585.db2.gz SMQMVYPLQGWEGE-UWTATZPHSA-N -1 3 120.108 -1.711 40 0 AAABHM NOC[C@H](N)C(=O)[O-] 1760187 169240093 /nfs/dbraw/zinc/24/00/93/169240093.db2.gz SMQMVYPLQGWEGE-REOHCLBHSA-N -1 3 120.108 -1.711 40 0 AAABHM N[C@@H](C(=O)[O-])[C@H](O)c1c[nH]cn1 13283582 169241715 /nfs/dbraw/zinc/24/17/15/169241715.db2.gz KQMBIBBJWXGSEI-RFZPGFLSSA-N -1 3 171.156 -1.145 40 0 in-vitro AAABHM N[C@@H](C(=O)[O-])[C@H](O)CO 5502281 169241874 /nfs/dbraw/zinc/24/18/74/169241874.db2.gz JBNUARFQOCGDRK-PWNYCUMCSA-N -1 3 135.119 -2.249 40 0 endogenous,in-man AAABHM N[C@@H](C(=O)[O-])[C@@H](O)c1c[nH]cn1 13283581 169242425 /nfs/dbraw/zinc/24/24/25/169242425.db2.gz KQMBIBBJWXGSEI-UHNVWZDZSA-N -1 3 171.156 -1.145 40 0 in-vitro AAABHM N[C@@H](CN(CCO)CCO)C(=O)[O-] 26893463 169244044 /nfs/dbraw/zinc/24/40/44/169244044.db2.gz OZTZVVQSQNDKPB-LURJTMIESA-N -1 3 192.215 -2.315 40 0 AAABHM N[C@@H](CNO)C(=O)[O-] 2380421 169244355 /nfs/dbraw/zinc/24/43/55/169244355.db2.gz VIFOGXGRPDRQHS-REOHCLBHSA-N -1 3 120.108 -1.623 40 0 in-vitro AAABHM Nc1c[n-][nH]c1=O 103010898 169250547 /nfs/dbraw/zinc/25/05/47/169250547.db2.gz USGNZHHNWYDCTC-UWTATZPHSA-N -1 3 99.093 -1.571 40 0 AAABHM N[C@@H]1CCO[N-]C1=O 29208025 169254828 /nfs/dbraw/zinc/25/48/28/169254828.db2.gz WUVDISMUKXOSPH-GSVOUGTGSA-N -1 3 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