smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[n+]1cccc(CC(=O)N[O-])c1 4362865 342991043 /nfs/dbraw/zinc/99/10/43/342991043.db2.gz PUNHIZJTJXILAC-UHFFFAOYSA-O 0 3 167.188 -0.441 40 30 ABEBHN C#CCN(CC)CCO 1695249 166018366 /nfs/dbraw/zinc/01/83/66/166018366.db2.gz QZVMWISIYUJIDT-UHFFFAOYSA-N 0 3 127.187 -0.066 40 30 ABEBHN C#CCNCCSc1nnnn1C 22076798 166022366 /nfs/dbraw/zinc/02/23/66/166022366.db2.gz OEDFQSJQENLSDP-UHFFFAOYSA-N 0 3 197.267 -0.475 40 30 ABEBHN CC(=NNC(=N)N)c1c[nH]nc1C 5479436 166052362 /nfs/dbraw/zinc/05/23/62/166052362.db2.gz ZUCUGLJWCLRUAB-XGICHPGQSA-N 0 3 180.215 -0.075 40 30 ABEBHN CC(=NNC(=N)N)c1c[nH]nc1C 16942341 166053010 /nfs/dbraw/zinc/05/30/10/166053010.db2.gz ZUCUGLJWCLRUAB-LFYBBSHMSA-N 0 3 180.215 -0.284 40 30 ABEBHN C/C(=N\[O-])C(=O)NCC1CC[NH2+]CC1 13119617 166054069 /nfs/dbraw/zinc/05/40/69/166054069.db2.gz LLMMROALTGZYNZ-KPKJPENVSA-N 0 3 199.254 -0.048 40 30 ABEBHN C/N=C(/NN)SC 5372216 166069233 /nfs/dbraw/zinc/06/92/33/166069233.db2.gz DEBSGSSEGYQBKX-UHFFFAOYSA-N 0 3 119.193 -0.202 40 30 ABEBHN C=CCN1CC[C@@H](NC)C1=O 49648775 166179756 /nfs/dbraw/zinc/17/97/56/166179756.db2.gz SAQTUGSCGJVMGQ-SSDOTTSWSA-N 0 3 154.213 -0.007 40 30 in-vitro ABEBHN C=CCN1CC[C@H](NC)C1=O 49648776 166181259 /nfs/dbraw/zinc/18/12/59/166181259.db2.gz SAQTUGSCGJVMGQ-ZETCQYMHSA-N 0 3 154.213 -0.007 40 30 in-vitro ABEBHN C=CCN[C@@H]1CCN(C)C1=O 70582720 166190988 /nfs/dbraw/zinc/19/09/88/166190988.db2.gz XQOLQRIRFPZWQM-SSDOTTSWSA-N 0 3 154.213 -0.007 40 30 ABEBHN C=CCN[C@H]1CCN(C)C1=O 70582719 166192778 /nfs/dbraw/zinc/19/27/78/166192778.db2.gz XQOLQRIRFPZWQM-ZETCQYMHSA-N 0 3 154.213 -0.007 40 30 ABEBHN CC(=O)ON1C[C@@H](C)[C@@H](N)C1=O 98213335 166289404 /nfs/dbraw/zinc/28/94/04/166289404.db2.gz RUSIWAYZOGAQMN-INEUFUBQSA-N 0 3 172.184 -0.730 40 30 ABEBHN CCN(CC)C[C@@H](O)C=O 1653261 167165404 /nfs/dbraw/zinc/16/54/04/167165404.db2.gz UUBWXHQORZPYFQ-SSDOTTSWSA-N 0 3 145.202 -0.112 40 30 ABEBHN CCN(CC)C[C@H](O)C=O 6382403 167169030 /nfs/dbraw/zinc/16/90/30/167169030.db2.gz UUBWXHQORZPYFQ-ZETCQYMHSA-N 0 3 145.202 -0.112 40 30 ABEBHN CCOC(=O)/C(C)=N/OCCN 96531993 167317924 /nfs/dbraw/zinc/31/79/24/167317924.db2.gz SYGZRYMDJCJKJO-RMKNXTFCSA-N 0 3 174.200 -0.099 40 30 ABEBHN C[C@@H](C#CCN(C)C)OCCO 5515407 168317613 /nfs/dbraw/zinc/31/76/13/168317613.db2.gz QCYPDRWRMLRKDR-VIFPVBQESA-N 0 3 171.240 -0.051 40 30 ABEBHN CC(C#N)C(N)=O 1646565 168319266 /nfs/dbraw/zinc/31/92/66/168319266.db2.gz DASYJICSSLWYAG-VKHMYHEASA-N 0 3 98.105 -0.369 40 30 ABEBHN C[C@@H]([NH3+])CC(=O)N[O-] 4809164 168360885 /nfs/dbraw/zinc/36/08/85/168360885.db2.gz QMFFTUKBEIKMFT-GSVOUGTGSA-N 0 3 118.136 -0.771 40 30 ABEBHN C[C@@H](O)COCC#CCN(C)C 5528897 168395194 /nfs/dbraw/zinc/39/51/94/168395194.db2.gz NJFOBBFAEXLBGY-SECBINFHSA-N 0 3 171.240 -0.051 40 30 ABEBHN C[C@@H](O)C[C@H]([C@H](O)C=O)N(C)C 5119308 168397263 /nfs/dbraw/zinc/39/72/63/168397263.db2.gz VTJCSBJRQLZNHE-BWZBUEFSSA-N 0 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152.177 -0.280 40 30 ABEBHN NN=C(N)c1ccc2c(c1)OCO2 2580806 169134137 /nfs/dbraw/zinc/13/41/37/169134137.db2.gz GQAUGXWJWRWAME-UHFFFAOYSA-N 0 3 179.179 -0.006 40 30 ABEBHN N/N=C1\CCNC1 217570962 169134686 /nfs/dbraw/zinc/13/46/86/169134686.db2.gz SCAONHFTTHPSGD-QPJJXVBHSA-N 0 3 99.137 -0.706 40 30 ABEBHN NC(=[NH2+])Nc1ccncc1C(=O)[O-] 257197688 169167390 /nfs/dbraw/zinc/16/73/90/169167390.db2.gz GMLBDJBZRJSIBU-UHFFFAOYSA-N 0 3 180.167 -0.315 40 30 ABEBHN N=C(N)NN=Cc1cccnc1 6536456 169167672 /nfs/dbraw/zinc/16/76/72/169167672.db2.gz KWJSSCKJCBWHFU-VZUCSPMQSA-N 0 3 163.184 -0.311 40 30 ABEBHN N=C(N)NN=Cc1ccccc1O 6132887 169167709 /nfs/dbraw/zinc/16/77/09/169167709.db2.gz RRWSDYNYJQHNKL-WZUFQYTHSA-N 0 3 178.195 -0.001 40 30 ABEBHN N=C(N)NN=Cc1ccncc1 31647750 169168088 /nfs/dbraw/zinc/16/80/88/169168088.db2.gz NCQGVVAEVIWCSK-VZUCSPMQSA-N 0 3 163.184 -0.311 40 30 ABEBHN N=C(N)Nc1ccc([N+](=O)[O-])cn1 21985572 169168215 /nfs/dbraw/zinc/16/82/15/169168215.db2.gz ZIAGWGHGUWJHAB-UHFFFAOYSA-N 0 3 181.155 -0.105 40 30 ABEBHN N=C(N)Nc1cc(Cl)nc(N)n1 39290257 169168336 /nfs/dbraw/zinc/16/83/36/169168336.db2.gz OFNBTXIKNJCAAZ-UHFFFAOYSA-N 0 3 186.606 -0.383 40 30 ABEBHN N=C(N)NN=Cc1ccc(O)cc1 6132679 169168361 /nfs/dbraw/zinc/16/83/61/169168361.db2.gz XIZFYHNEWSJHQI-WZUFQYTHSA-N 0 3 178.195 -0.001 40 30 ABEBHN N=C(N)NN=Cc1cccnc1 31923231 169168410 /nfs/dbraw/zinc/16/84/10/169168410.db2.gz KWJSSCKJCBWHFU-WZUFQYTHSA-N 0 3 163.184 -0.311 40 30 ABEBHN [NH3+]CCCCNC(=O)/C=N/[O-] 20157059 169182503 /nfs/dbraw/zinc/18/25/03/169182503.db2.gz XIENUVZUGJYWRC-WEVVVXLNSA-N 0 3 159.189 -0.699 40 30 ABEBHN N[C@@H](C=O)Cc1cnc[nH]1 3869972 169243434 /nfs/dbraw/zinc/24/34/34/169243434.db2.gz VYOIELONWKIZJS-RXMQYKEDSA-N 0 3 139.158 -0.522 40 30 endogenous,in-man ABEBHN N[C@H](C=O)Cc1cnc[nH]1 2043392 169263853 /nfs/dbraw/zinc/26/38/53/169263853.db2.gz VYOIELONWKIZJS-YFKPBYRVSA-N 0 3 139.158 -0.522 40 30 endogenous,in-man ABEBHN O=C(C[n+]1ccccc1)N[O-] 15767285 169323398 /nfs/dbraw/zinc/32/33/98/169323398.db2.gz JZWRQSSQRKYRTF-UHFFFAOYSA-O 0 3 153.161 -0.521 40 30 ABEBHN O=C(N[O-])[C@@H]1CCC[NH2+]1 34499753 169330103 /nfs/dbraw/zinc/33/01/03/169330103.db2.gz KYQJQGXEBNURRW-BYPYZUCNSA-N 0 3 130.147 -0.756 40 30 in-vitro ABEBHN O=C(N[O-])[C@H]1CCC[NH2+]1 34499750 169330288 /nfs/dbraw/zinc/33/02/88/169330288.db2.gz KYQJQGXEBNURRW-SCSAIBSYSA-N 0 3 130.147 -0.756 40 30 in-vitro ABEBHN O=C[C@@H](O)CN1CCCC1 5841025 169399403 /nfs/dbraw/zinc/39/94/03/169399403.db2.gz KTGTUOUQPWDKIM-ZETCQYMHSA-N 0 3 143.186 -0.358 40 30 ABEBHN N=C(N)NN=Cc1ccncc1 6537052 171020758 /nfs/dbraw/zinc/02/07/58/171020758.db2.gz NCQGVVAEVIWCSK-WZUFQYTHSA-N 0 3 163.184 -0.311 40 30 ABEBHN C#CCCN1CCC[C@H](N)C1=O 70061486 171105738 /nfs/dbraw/zinc/10/57/38/171105738.db2.gz NPIZKBFJSPPYHP-QMMMGPOBSA-N 0 3 166.224 -0.041 40 30 ABEBHN N#CCCN1CCN(C(=O)CN)CC1 2599566 171163548 /nfs/dbraw/zinc/16/35/48/171163548.db2.gz NJHGGPFPQGSEQH-UHFFFAOYSA-N 0 3 196.254 -0.997 40 30 ABEBHN 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CC[C@@H](C)[C@H](N)C(=O)NO 69635474 343429173 /nfs/dbraw/zinc/42/91/73/343429173.db2.gz GMKATDLSKRGLMZ-UHNVWZDZSA-N 0 3 146.190 -0.135 40 30 ABEBHN CC[C@H](C)[C@@H](N)C(=O)NO 69635477 343429186 /nfs/dbraw/zinc/42/91/86/343429186.db2.gz GMKATDLSKRGLMZ-CRCLSJGQSA-N 0 3 146.190 -0.135 40 30 ABEBHN CC[C@@H](C)[C@@H](N)C(=O)NO 69635475 343429307 /nfs/dbraw/zinc/42/93/07/343429307.db2.gz GMKATDLSKRGLMZ-RFZPGFLSSA-N 0 3 146.190 -0.135 40 30 ABEBHN O=C[C@H](O)CN1CCCC1 1843248 351300224 /nfs/dbraw/zinc/30/02/24/351300224.db2.gz KTGTUOUQPWDKIM-SSDOTTSWSA-N 0 3 143.186 -0.358 40 30 ABEBHN CC(C)(S)[C@H](N)C(N)=O 4771372 351333744 /nfs/dbraw/zinc/33/37/44/351333744.db2.gz FWPDVPUCRQUKPK-GSVOUGTGSA-N 0 3 148.231 -0.493 40 30 ABEBHN C[C@H](O)C[C@@H]([C@H](O)C=O)N(C)C 5119306 351338493 /nfs/dbraw/zinc/33/84/93/351338493.db2.gz VTJCSBJRQLZNHE-BIIVOSGPSA-N 0 3 175.228 -0.753 40 30 ABEBHN C[C@H](O)C[C@H]([C@H](O)C=O)N(C)C 5119307 351339005 /nfs/dbraw/zinc/33/90/05/351339005.db2.gz 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573214613 /nfs/dbraw/zinc/21/46/13/573214613.db2.gz ZDIRWPHDIWKANE-NTSWFWBYSA-N 0 3 126.159 -0.520 40 30 ABEBHN C#CCC1(O)CNC1 84351712 573849088 /nfs/dbraw/zinc/84/90/88/573849088.db2.gz VXBXLUISCYILLJ-UHFFFAOYSA-N 0 3 111.144 -0.656 40 30 ABEBHN C=CCC[C@@H](N)C(N)=O 78724337 673962118 /nfs/dbraw/zinc/96/21/18/673962118.db2.gz QVXKBULBXVYMBT-RXMQYKEDSA-N 0 3 128.175 -0.235 40 30 ABEBHN C=CCC[C@H](N)C(N)=O 78724335 673962140 /nfs/dbraw/zinc/96/21/40/673962140.db2.gz QVXKBULBXVYMBT-YFKPBYRVSA-N 0 3 128.175 -0.235 40 30 ABEBHN