smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)CC[NH2+]C[C@H]([NH3+])C(=O)[O-] 234403415 571690476 /nfs/dbraw/zinc/69/04/76/571690476.db2.gz WMRGFRFOMMHMAS-YFKPBYRVSA-N 1 2 189.215 -1.876 10 0 AAAELO COC[C@H](O)C[NH2+]CC(=O)OC 70621555 571697864 /nfs/dbraw/zinc/69/78/64/571697864.db2.gz CNKZXYHAXZVATE-ZCFIWIBFSA-N 1 2 177.200 -1.244 10 0 AAAELO CNC(=O)CC[NH2+]Cc1nnn(C)n1 234406847 571697884 /nfs/dbraw/zinc/69/78/84/571697884.db2.gz ZGSPULHQDXXEPE-UHFFFAOYSA-N 1 2 198.230 -1.564 10 0 AAAELO COC[C@@H](O)C[NH2+]CC(=O)OC 70621556 571699509 /nfs/dbraw/zinc/69/95/09/571699509.db2.gz CNKZXYHAXZVATE-LURJTMIESA-N 1 2 177.200 -1.244 10 0 AAAELO C[C@@H](O)C[NH2+]C[C@@H]([NH3+])C(=O)[O-] 235244857 571700361 /nfs/dbraw/zinc/70/03/61/571700361.db2.gz BZUWVFCEWCIUKK-RFZPGFLSSA-N 1 2 162.189 -1.631 10 0 AAAELO C[C@@H](O)C[NH2+]C[C@H]([NH3+])C(=O)[O-] 235246269 571708852 /nfs/dbraw/zinc/70/88/52/571708852.db2.gz BZUWVFCEWCIUKK-UHNVWZDZSA-N 1 2 162.189 -1.631 10 0 AAAELO CNC(=O)CCCNC(N)=[NH+]N 398072095 571718458 /nfs/dbraw/zinc/71/84/58/571718458.db2.gz PNXLARXZDMBVSQ-UHFFFAOYSA-N 1 2 173.220 -1.500 10 0 AAAELO CCNC(=O)[C@H]1CN(C(C)=O)CC[NH2+]1 214279202 571741758 /nfs/dbraw/zinc/74/17/58/571741758.db2.gz PBOPXCWZDWRHOW-MRVPVSSYSA-N 1 2 199.254 -1.057 10 0 AAAELO CCNC(=O)[C@@H]1CN(C(C)=O)CC[NH2+]1 214279145 571741980 /nfs/dbraw/zinc/74/19/80/571741980.db2.gz PBOPXCWZDWRHOW-QMMMGPOBSA-N 1 2 199.254 -1.057 10 0 AAAELO C[NH2+]CC[N@H+](C)C[C@](C)(O)C(=O)[O-] 70714847 571744391 /nfs/dbraw/zinc/74/43/91/571744391.db2.gz YIRKSFBHCRYIGQ-QMMMGPOBSA-N 1 2 190.243 -1.027 10 0 AAAELO C[NH2+]CC[N@@H+](C)C[C@](C)(O)C(=O)[O-] 70714847 571744392 /nfs/dbraw/zinc/74/43/92/571744392.db2.gz YIRKSFBHCRYIGQ-QMMMGPOBSA-N 1 2 190.243 -1.027 10 0 AAAELO C[NH2+]CC[N@@H+](C)C[C@@](C)(O)C(=O)[O-] 70714846 571745878 /nfs/dbraw/zinc/74/58/78/571745878.db2.gz YIRKSFBHCRYIGQ-MRVPVSSYSA-N 1 2 190.243 -1.027 10 0 AAAELO C[NH2+]CC[N@H+](C)C[C@@](C)(O)C(=O)[O-] 70714846 571745875 /nfs/dbraw/zinc/74/58/75/571745875.db2.gz YIRKSFBHCRYIGQ-MRVPVSSYSA-N 1 2 190.243 -1.027 10 0 AAAELO N=C1NC(=O)[C@@H]2[NH2+]CN[C@H]2N1 140833524 571746638 /nfs/dbraw/zinc/74/66/38/571746638.db2.gz BSPVMVATMSSHAU-GBXIJSLDSA-N 1 2 155.161 -2.724 10 0 AAAELO N=C1NC(=O)[C@H]2[NH2+]CN[C@@H]2N1 140834074 571747450 /nfs/dbraw/zinc/74/74/50/571747450.db2.gz BSPVMVATMSSHAU-STHAYSLISA-N 1 2 155.161 -2.724 10 0 AAAELO Cn1nnnc1C[N@H+](C)CCO 687798790 571758031 /nfs/dbraw/zinc/75/80/31/571758031.db2.gz IPSNVPSEDMEFAX-UHFFFAOYSA-N 1 2 171.204 -1.366 10 0 AAAELO Cn1nnnc1C[N@@H+](C)CCO 687798790 571758035 /nfs/dbraw/zinc/75/80/35/571758035.db2.gz IPSNVPSEDMEFAX-UHFFFAOYSA-N 1 2 171.204 -1.366 10 0 AAAELO [NH3+][C@H](C(=O)[O-])[C@H]([NH3+])O 141478216 571759635 /nfs/dbraw/zinc/75/96/35/571759635.db2.gz OPNKMOXQNCSQDZ-NHYDCYSISA-N 1 2 120.108 -2.325 10 0 AAAELO C[C@@H]1[NH2+]C(CO)[C@@H](O)C(=O)[C@H]1O 26573768 571767364 /nfs/dbraw/zinc/76/73/64/571767364.db2.gz NNPQTLQVHYCKMM-DOAVWBMOSA-N 1 2 175.184 -2.096 10 0 AAAELO C[C@H]1[NH2+]C(CO)[C@@H](O)C(=O)[C@H]1O 26573771 571768955 /nfs/dbraw/zinc/76/89/55/571768955.db2.gz NNPQTLQVHYCKMM-VYNVVFCLSA-N 1 2 175.184 -2.096 10 0 AAAELO C[C@H]1[NH2+]C(CO)[C@@H](O)C(=O)[C@@H]1O 26573766 571769235 /nfs/dbraw/zinc/76/92/35/571769235.db2.gz NNPQTLQVHYCKMM-SHUUEZRQSA-N 1 2 175.184 -2.096 10 0 AAAELO C[C@@H]1[NH2+]C(CO)[C@@H](O)C(=O)[C@@H]1O 26573764 571769812 /nfs/dbraw/zinc/76/98/12/571769812.db2.gz NNPQTLQVHYCKMM-UISOVIGQSA-N 1 2 175.184 -2.096 10 0 AAAELO Cn1nccc1C[NH2+][C@@H](C[NH3+])C(=O)[O-] 301007194 571776432 /nfs/dbraw/zinc/77/64/32/571776432.db2.gz LLLZQVYGYUAUPH-ZETCQYMHSA-N 1 2 198.226 -1.078 10 0 AAAELO Cn1nccc1C[NH2+][C@H](C[NH3+])C(=O)[O-] 301007192 571777845 /nfs/dbraw/zinc/77/78/45/571777845.db2.gz LLLZQVYGYUAUPH-SSDOTTSWSA-N 1 2 198.226 -1.078 10 0 AAAELO CN(C)c1n[nH]c(C[NH2+]CC(N)=O)n1 301010213 571780889 /nfs/dbraw/zinc/78/08/89/571780889.db2.gz ZTXHPKWCXDNRET-UHFFFAOYSA-N 1 2 198.230 -1.554 10 0 AAAELO CN(N)c1nc[nH+]c(N(C)N)c1N 1665507 571781810 /nfs/dbraw/zinc/78/18/10/571781810.db2.gz MYWQJKCQBAVXHH-UHFFFAOYSA-N 1 2 183.219 -1.321 10 0 AAAELO C[C@](O)(CO)C[NH2+]C[C@H]([NH3+])C(=O)[O-] 235714637 571785122 /nfs/dbraw/zinc/78/51/22/571785122.db2.gz CUMUSAUMKUTFTN-CAHLUQPWSA-N 1 2 192.215 -2.269 10 0 AAAELO [NH3+]C[C@H]([NH2+][C@@H]1CNC(=O)C1)C(=O)[O-] 301011802 571785587 /nfs/dbraw/zinc/78/55/87/571785587.db2.gz MBKDZVCBRPRKQY-WHFBIAKZSA-N 1 2 187.199 -2.124 10 0 AAAELO [NH3+]C[C@H]([NH2+][C@H]1CNC(=O)C1)C(=O)[O-] 301011800 571786485 /nfs/dbraw/zinc/78/64/85/571786485.db2.gz MBKDZVCBRPRKQY-UHNVWZDZSA-N 1 2 187.199 -2.124 10 0 AAAELO C[C@](O)(CO)C[NH2+]C[C@@H]([NH3+])C(=O)[O-] 235714128 571787004 /nfs/dbraw/zinc/78/70/04/571787004.db2.gz CUMUSAUMKUTFTN-IYSWYEEDSA-N 1 2 192.215 -2.269 10 0 AAAELO NC(=O)[C@@H](O)C[NH2+][C@H](C[NH3+])C(=O)[O-] 301027731 571804459 /nfs/dbraw/zinc/80/44/59/571804459.db2.gz QBFHVNVTNFASNC-DMTCNVIQSA-N 1 2 191.187 -3.166 10 0 AAAELO NC(=O)[C@@H](O)C[NH2+][C@@H](C[NH3+])C(=O)[O-] 301027732 571805890 /nfs/dbraw/zinc/80/58/90/571805890.db2.gz QBFHVNVTNFASNC-IMJSIDKUSA-N 1 2 191.187 -3.166 10 0 AAAELO NC(=O)[C@H](O)C[NH2+][C@@H](C[NH3+])C(=O)[O-] 301027733 571807361 /nfs/dbraw/zinc/80/73/61/571807361.db2.gz QBFHVNVTNFASNC-IUYQGCFVSA-N 1 2 191.187 -3.166 10 0 AAAELO NC(=O)[C@H](O)C[NH2+][C@H](C[NH3+])C(=O)[O-] 301027734 571809128 /nfs/dbraw/zinc/80/91/28/571809128.db2.gz QBFHVNVTNFASNC-QWWZWVQMSA-N 1 2 191.187 -3.166 10 0 AAAELO Cn1ccc(C[NH2+]CC(N)=O)n1 74333948 571812784 /nfs/dbraw/zinc/81/27/84/571812784.db2.gz CJOHVQWTJWNSNK-UHFFFAOYSA-N 1 2 168.200 -1.005 10 0 AAAELO Cn1cc(C[NH2+][C@@H](C[NH3+])C(=O)[O-])cn1 301025969 571815475 /nfs/dbraw/zinc/81/54/75/571815475.db2.gz PJVDKHPRKLTWCF-ZETCQYMHSA-N 1 2 198.226 -1.078 10 0 AAAELO C[C@@H]1NC(=[NH2+])N=C(N(C)C)NC1=O 3941534 571818700 /nfs/dbraw/zinc/81/87/00/571818700.db2.gz KFMNBNFMKWDVOT-BYPYZUCNSA-N 1 2 183.215 -1.263 10 0 AAAELO COC(=O)[C@@H]([NH3+])Cc1nnn(C)n1 234626939 571822654 /nfs/dbraw/zinc/82/26/54/571822654.db2.gz FXPHIFGPWCQHPY-BYPYZUCNSA-N 1 2 185.187 -1.747 10 0 AAAELO Cn1cc[nH+]c1CN[C@@H](C[NH3+])C(=O)[O-] 301032961 571824743 /nfs/dbraw/zinc/82/47/43/571824743.db2.gz SDWTYALIPXWNBA-LURJTMIESA-N 1 2 198.226 -1.078 10 0 AAAELO OC[C@@H](O)C[NH+]1CC(n2cncn2)C1 687802334 571825923 /nfs/dbraw/zinc/82/59/23/571825923.db2.gz IOGPLHXHJKPFSD-QMMMGPOBSA-N 1 2 198.226 -1.512 10 0 AAAELO Cn1cc[nH+]c1CN[C@H](C[NH3+])C(=O)[O-] 301032962 571825996 /nfs/dbraw/zinc/82/59/96/571825996.db2.gz SDWTYALIPXWNBA-ZCFIWIBFSA-N 1 2 198.226 -1.078 10 0 AAAELO OC[C@H](O)C[NH+]1CC(n2cncn2)C1 687802333 571826658 /nfs/dbraw/zinc/82/66/58/571826658.db2.gz IOGPLHXHJKPFSD-MRVPVSSYSA-N 1 2 198.226 -1.512 10 0 AAAELO CN(C(=[NH2+])N[N+](=O)[O-])[N+](=O)[O-] 4696722 571829352 /nfs/dbraw/zinc/82/93/52/571829352.db2.gz SRKQWNFPTBNUKE-UHFFFAOYSA-N 1 2 163.093 -1.174 10 0 AAAELO [NH3+]C[C@H]([NH2+]CCn1ccnc1)C(=O)[O-] 301034388 571830442 /nfs/dbraw/zinc/83/04/42/571830442.db2.gz SRVVEKMLSSOMTN-ZETCQYMHSA-N 1 2 198.226 -1.115 10 0 AAAELO [NH3+]C[C@@H]([NH2+]CCn1ccnc1)C(=O)[O-] 301034387 571830865 /nfs/dbraw/zinc/83/08/65/571830865.db2.gz SRVVEKMLSSOMTN-SSDOTTSWSA-N 1 2 198.226 -1.115 10 0 AAAELO C[C@H]1C[NH2+][C@@H](CO)C(=O)N1 39061392 571831556 /nfs/dbraw/zinc/83/15/56/571831556.db2.gz DSVKRHFJKUSXHM-WHFBIAKZSA-N 1 2 144.174 -1.545 10 0 AAAELO Cn1ccc([C@H]([NH3+])c2nnnn2C)n1 687925053 571834423 /nfs/dbraw/zinc/83/44/23/571834423.db2.gz XTPFEKSFRSKJKR-LURJTMIESA-N 1 2 193.214 -1.008 10 0 AAAELO Cn1ccc([C@@H]([NH3+])c2nnnn2C)n1 687925059 571835653 /nfs/dbraw/zinc/83/56/53/571835653.db2.gz XTPFEKSFRSKJKR-ZCFIWIBFSA-N 1 2 193.214 -1.008 10 0 AAAELO OCCCN1CC[NH2+]CC[NH2+]CC1 38234735 571837938 /nfs/dbraw/zinc/83/79/38/571837938.db2.gz WKTAYMDRQDBNSP-UHFFFAOYSA-N 1 2 187.287 -1.136 10 0 AAAELO COC[C@@H]([NH3+])C(=O)c1nnnn1C 687850375 571843882 /nfs/dbraw/zinc/84/38/82/571843882.db2.gz OKCNPGVJBJINEK-SCSAIBSYSA-N 1 2 185.187 -1.634 10 0 AAAELO COC[C@H]([NH3+])C(=O)c1nnnn1C 687850365 571844998 /nfs/dbraw/zinc/84/49/98/571844998.db2.gz OKCNPGVJBJINEK-BYPYZUCNSA-N 1 2 185.187 -1.634 10 0 AAAELO C[NH2+][C@@H]1C(=O)C(O)N(C)C(=O)N1C 38416343 571845947 /nfs/dbraw/zinc/84/59/47/571845947.db2.gz ONYIVESKELBLCV-UHNVWZDZSA-N 1 2 187.199 -1.583 10 0 AAAELO C[NH2+][C@@H]1C(=O)C(O)N(C)C(=O)N1C 38416342 571846318 /nfs/dbraw/zinc/84/63/18/571846318.db2.gz ONYIVESKELBLCV-WHFBIAKZSA-N 1 2 187.199 -1.583 10 0 AAAELO Cc1cc(C[NH2+]C[C@@H](N)C(N)=O)on1 235763006 571850313 /nfs/dbraw/zinc/85/03/13/571850313.db2.gz AZRQFXXOQNXMSC-SSDOTTSWSA-N 1 2 198.226 -1.115 10 0 AAAELO Cn1nnnc1[C@@H](C[NH+]1CCC1)NN 687856895 571850810 /nfs/dbraw/zinc/85/08/10/571850810.db2.gz PUSJHQIJWMIPIS-ZCFIWIBFSA-N 1 2 197.246 -1.580 10 0 AAAELO NNC1=[NH+][C@H](CO)[C@@H](O)[C@H]1O 38582698 571850844 /nfs/dbraw/zinc/85/08/44/571850844.db2.gz FGZYRDVSHZHZHZ-BXXZVTAOSA-N 1 2 161.161 -3.056 10 0 AAAELO Cn1nnnc1[C@H](C[NH+]1CCC1)NN 687856885 571850979 /nfs/dbraw/zinc/85/09/79/571850979.db2.gz PUSJHQIJWMIPIS-LURJTMIESA-N 1 2 197.246 -1.580 10 0 AAAELO Cc1cc(C[NH2+]C[C@H](N)C(N)=O)on1 235764090 571851428 /nfs/dbraw/zinc/85/14/28/571851428.db2.gz AZRQFXXOQNXMSC-ZETCQYMHSA-N 1 2 198.226 -1.115 10 0 AAAELO Cn1nnnc1[C@@H](C[NH+](C)C)NN 687855879 571852872 /nfs/dbraw/zinc/85/28/72/571852872.db2.gz GVOMLTFHWXVFLD-RXMQYKEDSA-N 1 2 185.235 -1.724 10 0 AAAELO [NH3+]C[C@H]([NH2+]Cc1cccnn1)C(=O)[O-] 301043446 571853858 /nfs/dbraw/zinc/85/38/58/571853858.db2.gz XHAUAMPRALKSGY-ZETCQYMHSA-N 1 2 196.210 -1.022 10 0 AAAELO Cn1nnnc1[C@H](C[NH+](C)C)NN 687855891 571854066 /nfs/dbraw/zinc/85/40/66/571854066.db2.gz GVOMLTFHWXVFLD-YFKPBYRVSA-N 1 2 185.235 -1.724 10 0 AAAELO COCC[NH2+]Cc1nnn(C)n1 234653149 571856010 /nfs/dbraw/zinc/85/60/10/571856010.db2.gz TVSMCLHQOLNUKC-UHFFFAOYSA-N 1 2 171.204 -1.054 10 0 AAAELO O[C@H]1Cn2c[nH+]cc2[C@@H](O)[C@@H]1O 38949480 571862953 /nfs/dbraw/zinc/86/29/53/571862953.db2.gz XLTISPKKHJRCJT-RRKCRQDMSA-N 1 2 170.168 -1.348 10 0 AAAELO [NH3+][C@H](Cc1c[nH+]cn1CCO)C(=O)[O-] 111432719 571864295 /nfs/dbraw/zinc/86/42/95/571864295.db2.gz GTRAYRSSCLGTSF-SSDOTTSWSA-N 1 2 199.210 -1.170 10 0 AAAELO COC(=O)[C@@](C)([NH3+])CC(N)=O 38974037 571865015 /nfs/dbraw/zinc/86/50/15/571865015.db2.gz CTMNHIFTGPSQFP-LURJTMIESA-N 1 2 160.173 -1.248 10 0 AAAELO [NH3+][C@H]1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@H]2O 39039769 571871294 /nfs/dbraw/zinc/87/12/94/571871294.db2.gz LNCYUVIRUJLEJK-YDMGZANHSA-N 1 2 173.168 -2.019 10 0 AAAELO Nc1cnc2n(c1=O)CC[NH2+]C2 39038406 571872139 /nfs/dbraw/zinc/87/21/39/571872139.db2.gz CLPHJBOZRRREOM-UHFFFAOYSA-N 1 2 166.184 -1.071 10 0 AAAELO OC[C@H]1[C@H](O)[C@H](O)c2c[nH+]cn21 39017521 571870711 /nfs/dbraw/zinc/87/07/11/571870711.db2.gz PLCUSYNYULFULB-XVMARJQXSA-N 1 2 170.168 -1.176 10 0 AAAELO O[C@@H]1[C@@H](O)[C@H](O)CN2CCC[NH2+][C@H]12 39039007 571870732 /nfs/dbraw/zinc/87/07/32/571870732.db2.gz HSCKPCGLFWBPCG-CWKFCGSDSA-N 1 2 188.227 -2.296 10 0 AAAELO C[S@](=O)CC[NH2+][C@H](C[NH3+])C(=O)[O-] 301046833 571872626 /nfs/dbraw/zinc/87/26/26/571872626.db2.gz YPINSTFDSRUWOY-KQDJYFMNSA-N 1 2 194.256 -1.634 10 0 AAAELO C[S@@](=O)CC[NH2+][C@H](C[NH3+])C(=O)[O-] 301046831 571873361 /nfs/dbraw/zinc/87/33/61/571873361.db2.gz YPINSTFDSRUWOY-DAZVOFDJSA-N 1 2 194.256 -1.634 10 0 AAAELO C[S@](=O)CC[NH2+][C@@H](C[NH3+])C(=O)[O-] 301046834 571874229 /nfs/dbraw/zinc/87/42/29/571874229.db2.gz YPINSTFDSRUWOY-UJOLQPBBSA-N 1 2 194.256 -1.634 10 0 AAAELO C[C@@H]1C[NH2+][C@H](CO)C(=O)N1 39061386 571877136 /nfs/dbraw/zinc/87/71/36/571877136.db2.gz DSVKRHFJKUSXHM-RFZPGFLSSA-N 1 2 144.174 -1.545 10 0 AAAELO C[C@@H]1C[NH2+][C@@H](CO)C(=O)N1 39061390 571875410 /nfs/dbraw/zinc/87/54/10/571875410.db2.gz DSVKRHFJKUSXHM-UHNVWZDZSA-N 1 2 144.174 -1.545 10 0 AAAELO COC(=O)[C@@](C)([NH3+])CON 39072841 571878181 /nfs/dbraw/zinc/87/81/81/571878181.db2.gz 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