smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C[C@@H](C(=O)[O-])[NH2+]CC1=O 218650274 582506691 /nfs/dbraw/zinc/50/66/91/582506691.db2.gz MCOANTBSWLGVEX-BYPYZUCNSA-N 0 2 158.157 -1.499 50 0 AAAALN CN1C[C@H](C(=O)[O-])[NH2+]CC1=O 218650206 583492449 /nfs/dbraw/zinc/49/24/49/583492449.db2.gz MCOANTBSWLGVEX-SCSAIBSYSA-N 0 2 158.157 -1.499 50 0 AAAALN CN1C(=O)NC(=O)C1=O 1532166 342946602 /nfs/dbraw/zinc/94/66/02/342946602.db2.gz MJJCZWPYKMGQHU-UHFFFAOYSA-N 0 2 128.087 -1.305 50 0 in-vitro AAAALN Cc1n[nH]c(=O)[nH]c1=O 11666592 343024061 /nfs/dbraw/zinc/02/40/61/343024061.db2.gz XZWMZFQOHTWGQE-UHFFFAOYSA-N 0 2 127.103 -1.233 50 0 in-vitro AAAALN C[C@H]1[C@H]([NH3+])C(=O)N1S(=O)(=O)[O-] 19851098 343062181 /nfs/dbraw/zinc/06/21/81/343062181.db2.gz ISUIVWNWEDIHJD-HRFVKAFMSA-N 0 2 180.185 -1.653 50 0 in-vitro AAAALN CC(=O)Nc1c(O)[nH]c(=O)[nH]c1=O 6262368 166282563 /nfs/dbraw/zinc/28/25/63/166282563.db2.gz SSLSOYGVRPQMBB-UHFFFAOYSA-N 0 2 185.139 -1.303 50 0 AAAALN CC(=O)C1C(=O)CNC1=O 18085279 166302028 /nfs/dbraw/zinc/30/20/28/166302028.db2.gz KBEZSONORPLPSB-RXMQYKEDSA-N 0 2 141.126 -1.110 50 0 in-vitro AAAALN CC(=O)C1C(=O)CNC1=O 104600997 166310319 /nfs/dbraw/zinc/31/03/19/166310319.db2.gz KBEZSONORPLPSB-YFKPBYRVSA-N 0 2 141.126 -1.110 50 0 in-vitro AAAALN CCOC(=O)Cc1n[nH]c(=O)[nH]c1=O 19790611 167340403 /nfs/dbraw/zinc/34/04/03/167340403.db2.gz KKDVVHQHEPCMRN-UHFFFAOYSA-N 0 2 199.166 -1.436 50 0 AAAALN COCCN1C(=O)NC(=O)C1=O 8983586 168161800 /nfs/dbraw/zinc/16/18/00/168161800.db2.gz ZNIGPCKVZUTFFS-UHFFFAOYSA-N 0 2 172.140 -1.289 50 0 in-vitro AAAALN CON1C(=O)NC(=O)C1=O 5526524 168199812 /nfs/dbraw/zinc/19/98/12/168199812.db2.gz GZGAQRDVKFIVOQ-UHFFFAOYSA-N 0 2 144.086 -1.374 50 0 AAAALN COc1c(O)[nH]c(=O)[nH]c1=O 118216881 168225475 /nfs/dbraw/zinc/22/54/75/168225475.db2.gz FGKVVWXNTCPMDF-UHFFFAOYSA-N 0 2 158.113 -1.223 50 0 AAAALN CS(=O)(=O)n1nc(O)cc1N 32935051 168294813 /nfs/dbraw/zinc/29/48/13/168294813.db2.gz SCFWYENARVXQPJ-UHFFFAOYSA-N 0 2 177.185 -1.021 50 0 AAAALN CS(=O)(=O)c1nc(N)n[nH]1 8238045 168295247 /nfs/dbraw/zinc/29/52/47/168295247.db2.gz QLBGRINOCGRGMD-UHFFFAOYSA-N 0 2 162.174 -1.210 50 0 in-vitro AAAALN Cc1n[nH]c2nnnn2c1=O 100150788 168927198 /nfs/dbraw/zinc/92/71/98/168927198.db2.gz GGPAVFKNFFSMCJ-UHFFFAOYSA-N 0 2 152.117 -1.484 50 0 AAAALN Cn1c(=O)cc(O)[nH]c1=O 15022438 169029073 /nfs/dbraw/zinc/02/90/73/169029073.db2.gz LIEBUXGPRGTSGI-UHFFFAOYSA-N 0 2 142.114 -1.221 50 0 AAAALN Cn1c(O)cc(=O)[nH]c1=O 15022438 169029074 /nfs/dbraw/zinc/02/90/74/169029074.db2.gz LIEBUXGPRGTSGI-UHFFFAOYSA-N 0 2 142.114 -1.221 50 0 AAAALN CN1C(=O)N=C([O-])C([NH3+])C1=O 3189137 169034534 /nfs/dbraw/zinc/03/45/34/169034534.db2.gz SATWMRMGKPPBRL-UHFFFAOYSA-N 0 2 157.129 -1.639 50 0 AAAALN N#CNc1nc(O)cc(=O)[nH]1 5133260 169105707 /nfs/dbraw/zinc/10/57/07/169105707.db2.gz JCHNBNRIALLIDT-UHFFFAOYSA-N 0 2 152.113 -1.540 50 0 AAAALN N#CNC1=NC(=O)CC(=O)N1 5133260 169105710 /nfs/dbraw/zinc/10/57/10/169105710.db2.gz JCHNBNRIALLIDT-UHFFFAOYSA-N 0 2 152.113 -1.540 50 0 AAAALN NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 5955080 169159313 /nfs/dbraw/zinc/15/93/13/169159313.db2.gz UMMQVDUMUMBTAV-YFKPBYRVSA-N 0 2 154.173 -1.235 50 0 in-vitro AAAALN NC(=O)c1[nH]c(=O)[nH]c1O 1644968 169161727 /nfs/dbraw/zinc/16/17/27/169161727.db2.gz FJCLSLJIRFXGHB-SFOWXEAESA-N 0 2 143.102 -2.320 50 0 in-vitro AAAALN NC(=O)c1c(O)[nH]c(=O)[nH]c1=O 13957071 169163441 /nfs/dbraw/zinc/16/34/41/169163441.db2.gz OTKHBGUGRNLPKZ-UHFFFAOYSA-N 0 2 171.112 -2.132 50 0 AAAALN NC(=O)c1[nH]c(=O)[nH]c1O 5023875 169164231 /nfs/dbraw/zinc/16/42/31/169164231.db2.gz FJCLSLJIRFXGHB-PVQJCKRUSA-N 0 2 143.102 -2.320 50 0 in-vitro AAAALN NC(N)=C([N+](=O)[O-])[N+](=O)[O-] 19324383 169168437 /nfs/dbraw/zinc/16/84/37/169168437.db2.gz FUHQFAMVYDIUKL-UHFFFAOYSA-N 0 2 148.078 -1.416 50 0 AAAALN [NH3+]Nc1nc(=O)cn[n-]1 16955996 169238407 /nfs/dbraw/zinc/23/84/07/169238407.db2.gz VZVCIMDPWUKXBT-UHFFFAOYSA-N 0 2 127.107 -1.550 50 0 in-vitro AAAALN [NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-] 897456 169248580 /nfs/dbraw/zinc/24/85/80/169248580.db2.gz ASNFTDCKZKHJSW-REOHCLBHSA-N 0 2 189.127 -2.459 50 0 biogenic,in-vivo AAAALN [NH3+][C@H](C(=O)[O-])[C@@H]([NH3+])C(=O)[O-] 38232976 169262714 /nfs/dbraw/zinc/26/27/14/169262714.db2.gz PGNYNCTUBKSHHL-XIXRPRMCSA-N 0 2 148.118 -2.190 50 0 in-vitro AAAALN [NH3+][C@H](C(=O)[O-])c1nn[nH]n1 4214424 169263363 /nfs/dbraw/zinc/26/33/63/169263363.db2.gz UKBRUIZWQZHXFL-SFOWXEAESA-N 0 2 143.106 -1.716 50 0 in-vitro AAAALN Nc1n[nH]c(=O)[nH]1 5425396 169303370 /nfs/dbraw/zinc/30/33/70/169303370.db2.gz XOHBRLLZSIGHDE-UHFFFAOYSA-N 0 2 100.081 -1.320 50 0 in-vitro AAAALN Nc1nc(N)[nH]c(=O)n1 17968769 169305619 /nfs/dbraw/zinc/30/56/19/169305619.db2.gz MASBWURJQFFLOO-UHFFFAOYSA-N 0 2 127.107 -1.671 50 0 in-vitro AAAALN Nc1nc(N)[nH+]c(C(=O)[O-])n1 1263542 169305646 /nfs/dbraw/zinc/30/56/46/169305646.db2.gz RIAHLLQDUDGKBF-UHFFFAOYSA-N 0 2 155.117 -1.266 50 0 AAAALN Nc1nc2[nH]c(=O)c(=O)[nH]c2c(=O)[nH]1 18247079 169307402 /nfs/dbraw/zinc/30/74/02/169307402.db2.gz SFLOGVVDXPCWGR-UHFFFAOYSA-N 0 2 195.138 -2.118 50 0 biogenic,in-vitro AAAALN Nc1ncnc(=O)[nH]1 12358729 169307810 /nfs/dbraw/zinc/30/78/10/169307810.db2.gz MFEFTTYGMZOIKO-UHFFFAOYSA-N 0 2 112.092 -1.253 50 0 in-vitro AAAALN O=C([O-])[C@@H]1[NH2+]CCNC1=O 15442539 169349539 /nfs/dbraw/zinc/34/95/39/169349539.db2.gz GNDQTDPZWUAOIW-GSVOUGTGSA-N 0 2 144.130 -1.841 50 0 in-vitro AAAALN O=C([O-])[C@H]1[NH2+]CCNC1=O 15442541 169354792 /nfs/dbraw/zinc/35/47/92/169354792.db2.gz GNDQTDPZWUAOIW-VKHMYHEASA-N 0 2 144.130 -1.841 50 0 in-vitro AAAALN O=c1cc(O)[nH]c(=O)[nH]1 5187769 169368205 /nfs/dbraw/zinc/36/82/05/169368205.db2.gz HNYOPLTXPVRDBG-UHFFFAOYSA-N 0 2 128.087 -1.053 50 0 endogenous,world AAAALN O=C1C[NH2+][C@@H](C(=O)[O-])CN1 76576471 169378301 /nfs/dbraw/zinc/37/83/01/169378301.db2.gz CJFBRFWMGHQBFJ-GSVOUGTGSA-N 0 2 144.130 -1.841 50 0 in-vitro AAAALN O=C1C[NH2+][C@H](C(=O)[O-])CN1 76576478 169378419 /nfs/dbraw/zinc/37/84/19/169378419.db2.gz CJFBRFWMGHQBFJ-VKHMYHEASA-N 0 2 144.130 -1.841 50 0 in-vitro AAAALN O=C1NC(=O)C(=O)C(=O)N1 1631379 169384123 /nfs/dbraw/zinc/38/41/23/169384123.db2.gz HIMXGTXNXJYFGB-UHFFFAOYSA-N 0 2 142.070 -1.238 50 0 endogenous,in-man AAAALN O=C1NC(=O)C(=O)N1 1700191 169384308 /nfs/dbraw/zinc/38/43/08/169384308.db2.gz ZFLIKDUSUDBGCD-UHFFFAOYSA-N 0 2 114.060 -1.648 50 0 in-vitro AAAALN O=C1NCNC(=O)N1 1709410 169386889 /nfs/dbraw/zinc/38/68/89/169386889.db2.gz YTFXKURWTLWPKK-UHFFFAOYSA-N 0 2 115.092 -1.034 50 0 in-vitro AAAALN O=C1N[C@@H]2Nc3nonc3N[C@@H]2N1 13464824 169388716 /nfs/dbraw/zinc/38/87/16/169388716.db2.gz YLXCBAFUMLKMFK-XIXRPRMCSA-N 0 2 182.143 -1.128 50 0 AAAALN O=C1NC(=O)C(O)(O)C(=O)N1 1755999 171002925 /nfs/dbraw/zinc/00/29/25/171002925.db2.gz ZIIHZVKHFWOENY-UHFFFAOYSA-N 0 2 160.085 -2.967 50 0 AAAALN COC(=O)c1[nH]c(=O)[nH]c(=O)c1F 1847070 171003051 /nfs/dbraw/zinc/00/30/51/171003051.db2.gz HVRPGESTLCRKKH-UHFFFAOYSA-N 0 2 188.114 -1.011 50 0 AAAALN CC(=O)Nc1c(O)[nH]c(=O)[nH]c1=O 4825636 171015143 /nfs/dbraw/zinc/01/51/43/171015143.db2.gz LEQAPQOADPEHKU-UHFFFAOYSA-N 0 2 185.139 -1.273 50 0 AAAALN O=c1[nH]c(=O)c2nc[nH]c2[nH]1 13517187 171027493 /nfs/dbraw/zinc/02/74/93/171027493.db2.gz LRFVTYWOQMYALW-UHFFFAOYSA-N 0 2 152.113 -1.061 50 0 endogenous,world AAAALN O=c1[nH]c(=O)c2[nH]c(=O)[nH]c(=O)c2[nH]1 16971157 171031126 /nfs/dbraw/zinc/03/11/26/171031126.db2.gz ZEKJTVBUDUYZOU-UHFFFAOYSA-N 0 2 196.122 -1.995 50 0 in-vitro AAAALN O=c1cn[nH]c(=O)[nH]1 18130792 171032506 /nfs/dbraw/zinc/03/25/06/171032506.db2.gz SSPYSWLZOPCOLO-UHFFFAOYSA-N 0 2 113.076 -1.130 50 0 in-vitro AAAALN NC1=CC(=O)NC(=O)C1 39116674 171084022 /nfs/dbraw/zinc/08/40/22/171084022.db2.gz YZJUCSJIJAZADS-UHFFFAOYSA-N 0 2 126.115 -1.125 50 0 AAAALN CN(CCO[P@@](=O)([O-])O)C(N)=[NH2+] 2029729 342967436 /nfs/dbraw/zinc/96/74/36/342967436.db2.gz FOIPWTMKYXWFGC-UHFFFAOYSA-N 0 2 197.131 -1.079 50 0 investigational AAAALN CN(CCO[P@](=O)([O-])O)C(N)=[NH2+] 2029729 342967438 /nfs/dbraw/zinc/96/74/38/342967438.db2.gz FOIPWTMKYXWFGC-UHFFFAOYSA-N 0 2 197.131 -1.079 50 0 investigational AAAALN C[NH+]1CCN(C(=O)C(=O)[O-])CC1 2457172 342972334 /nfs/dbraw/zinc/97/23/34/342972334.db2.gz QRHXDMKVURFNSW-UHFFFAOYSA-N 0 2 172.184 -1.155 50 0 in-vitro AAAALN C[NH2+]CC(=O)N1CC[NH+](C)CC1 3454554 342982456 /nfs/dbraw/zinc/98/24/56/342982456.db2.gz CKRGUQFETZTMME-UHFFFAOYSA-N 0 2 171.244 -1.020 50 0 in-vitro AAAALN Cc1n[n-]c(N[NH3+])nc1=O 8951610 343021357 /nfs/dbraw/zinc/02/13/57/343021357.db2.gz HPMIPGOOYMVAPL-UHFFFAOYSA-N 0 2 141.134 -1.241 50 0 in-vitro AAAALN CNC(C)=C1C(=O)NC(=O)NC1=O 20791847 343074788 /nfs/dbraw/zinc/07/47/88/343074788.db2.gz RLWWOZCMUJXSMX-UHFFFAOYSA-N 0 2 183.167 -1.154 50 0 AAAALN C[N@H+](CC(=O)[O-])[C@H]1CC(=O)NC1=O 36855015 343151012 /nfs/dbraw/zinc/15/10/12/343151012.db2.gz GSVCCBVJAOCHBJ-BYPYZUCNSA-N 0 2 186.167 -1.582 50 0 AAAALN C[N@@H+](CC(=O)[O-])[C@H]1CC(=O)NC1=O 36855015 343151014 /nfs/dbraw/zinc/15/10/14/343151014.db2.gz GSVCCBVJAOCHBJ-BYPYZUCNSA-N 0 2 186.167 -1.582 50 0 AAAALN C[C@H]1[C@@H]([NH3+])C(=O)N1S(=O)(=O)[O-] 56958388 343336145 /nfs/dbraw/zinc/33/61/45/343336145.db2.gz ISUIVWNWEDIHJD-STHAYSLISA-N 0 2 180.185 -1.653 50 0 AAAALN CS(=O)(=O)Cc1n[nH]c(=O)[nH]1 70584099 343496592 /nfs/dbraw/zinc/49/65/92/343496592.db2.gz KALLBMKPYUEEMS-UHFFFAOYSA-N 0 2 177.185 -1.357 50 0 AAAALN Cn1nnc(S(N)(=O)=O)n1 306772759 345605024 /nfs/dbraw/zinc/60/50/24/345605024.db2.gz STPZIDZEYOJLFI-UHFFFAOYSA-N 0 2 163.162 -2.143 50 0 AAAALN O=c1cc(O)c1=O 1566076 351287683 /nfs/dbraw/zinc/28/76/83/351287683.db2.gz KGPQKNJSZNXOPV-UHFFFAOYSA-N 0 2 98.057 -1.012 50 0 biogenic,in-vitro AAAALN O=c1ccc(=O)n(CCO)[nH]1 4353786 351328954 /nfs/dbraw/zinc/32/89/54/351328954.db2.gz LQGNTFKZYOFBHK-UHFFFAOYSA-N 0 2 156.141 -1.059 50 0 AAAALN O=c1nc2[nH]c(=O)[nH]c(=O)c2n[nH]1 12428232 351365700 /nfs/dbraw/zinc/36/57/00/351365700.db2.gz MZWNCGFJUDIDKU-UHFFFAOYSA-N 0 2 181.111 -2.305 50 0 AAAALN O=S(=O)([O-])C1=[NH+]CCN1 21982840 351409129 /nfs/dbraw/zinc/40/91/29/351409129.db2.gz JTRHTNVGGLWMFV-UHFFFAOYSA-N 0 2 150.159 -1.167 50 0 in-vitro AAAALN C[C@@H]1[C@H]([NH3+])C(=O)N1S(=O)(=O)[O-] 26892291 351421202 /nfs/dbraw/zinc/42/12/02/351421202.db2.gz ISUIVWNWEDIHJD-GBXIJSLDSA-N 0 2 180.185 -1.653 50 0 in-vitro AAAALN C[C@@H]1[C@@H]([NH3+])C(=O)N1S(=O)(=O)[O-] 56958386 351577414 /nfs/dbraw/zinc/57/74/14/351577414.db2.gz ISUIVWNWEDIHJD-PWNYCUMCSA-N 0 2 180.185 -1.653 50 0 AAAALN C[N@H+](CC(=O)[O-])[C@@H]1CC(=O)NC1=O 104994039 409455833 /nfs/dbraw/zinc/45/58/33/409455833.db2.gz GSVCCBVJAOCHBJ-SCSAIBSYSA-N 0 2 186.167 -1.582 50 0 AAAALN C[N@@H+](CC(=O)[O-])[C@@H]1CC(=O)NC1=O 104994039 409455838 /nfs/dbraw/zinc/45/58/38/409455838.db2.gz GSVCCBVJAOCHBJ-SCSAIBSYSA-N 0 2 186.167 -1.582 50 0 AAAALN O=S(=O)([O-])[N+](O)=NO 407947260 527319071 /nfs/dbraw/zinc/31/90/71/527319071.db2.gz WMBPCUUOSMOIFQ-UHFFFAOYSA-O 0 2 143.100 -1.538 50 0 AAAALN NNc1nn[nH]n1 100158257 1423220302 /nfs/dbraw/zinc/22/03/02/1423220302.db2.gz FXYYVODGZXUHLT-UHFFFAOYSA-N 0 2 100.085 -1.515 50 0 AAAALN C1COC[C@@H](c2nnn[n-]2)[NH2+]1 95128410 1423994965 /nfs/dbraw/zinc/99/49/65/1423994965.db2.gz QOIAVNPURUDIMV-BYPYZUCNSA-N 0 2 155.161 -1.139 50 0 AAAALN C1COC[C@H](c2nnn[n-]2)[NH2+]1 95128407 1424319433 /nfs/dbraw/zinc/31/94/33/1424319433.db2.gz QOIAVNPURUDIMV-SCSAIBSYSA-N 0 2 155.161 -1.139 50 0 AAAALN