smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1cncc(-c2cnc3[nH]ccc3n2)c1 473151282 757241104 /nfs/dbraw/zinc/24/11/04/757241104.db2.gz PBKNGUUBVZKZNQ-UHFFFAOYSA-N 0 0 196.213 2.020 1 0 AEAFRN c1ccc(-c2cccc3ncnn23)cc1 1239467955 764783085 /nfs/dbraw/zinc/78/30/85/764783085.db2.gz WHTWBGXMEWFUBM-UHFFFAOYSA-N 0 0 195.225 2.396 1 0 AEAFRN CC1=CCC2CC1C2 95914404 560055817 /nfs/dbraw/zinc/05/58/17/560055817.db2.gz QCUHBQNMDIALCC-UHFFFAOYSA-N 0 0 108.184 2.363 1 0 biogenic,in-vitro AEAFRN CC(=O)CC[C@H]1[C@@H]2CC(=O)CC[C@]12C 95913682 560056469 /nfs/dbraw/zinc/05/64/69/560056469.db2.gz LGEKQNSNNQGALI-SDDRHHMPSA-N 0 0 194.274 2.361 1 0 biogenic,in-vitro AEAFRN CCC/C=C/C=C1/C=CC(=O)O1 95099515 560062203 /nfs/dbraw/zinc/06/22/03/560062203.db2.gz VNNLRKGKDJAIBF-WEHQGULRSA-N 0 0 164.204 2.340 1 0 biogenic,in-vitro AEAFRN C[C@]12C[C@@H](O)[C@H]3[C@H](CCC[C@@]3(C)O1)C2 85543406 560071026 /nfs/dbraw/zinc/07/10/26/560071026.db2.gz DONNIARQHDCULT-PZWNZHSQSA-N 0 0 196.290 2.105 1 0 biogenic,in-vitro AEAFRN C[C@@H]1O[C@H](c2ccccc2)[C@@H](C)N1C 85541313 560071543 /nfs/dbraw/zinc/07/15/43/560071543.db2.gz HHPJDYZRNRHFBT-SCVCMEIPSA-N 0 0 191.274 2.424 1 0 biogenic,in-vitro AEAFRN CCCC=C=C/C=C1/C=CC(=O)O1 85491677 560075192 /nfs/dbraw/zinc/07/51/92/560075192.db2.gz ZVGOINUWNXRXIM-YFHOEESVSA-N 0 0 176.215 2.495 1 0 biogenic,in-vitro AEAFRN CC1=CC=C[C@@H](C(C)(C)O)C1 34294740 560087377 /nfs/dbraw/zinc/08/73/77/560087377.db2.gz QLAFROZJSPDEIM-SECBINFHSA-N 0 0 152.237 2.280 1 0 biogenic,in-vitro AEAFRN C=C/C(C)=C/C=C/C(C)(C)O 33840108 560087887 /nfs/dbraw/zinc/08/78/87/560087887.db2.gz HYBLHNGOEIJQDA-CDJQDVQCSA-N 0 0 152.237 2.446 1 0 biogenic,in-vitro AEAFRN CC(C)=CCc1c(O)cc(C)oc1=O 3978526 560192640 /nfs/dbraw/zinc/19/26/40/560192640.db2.gz COFJZDUAVQUGRU-UHFFFAOYSA-N 0 0 194.230 2.163 1 0 in-vitro AEAFRN C=C/C=C/[C@@H](C)OCC 5861068 560203691 /nfs/dbraw/zinc/20/36/91/560203691.db2.gz IXTXFMUQEVEFFL-HYDMIIDASA-N 0 0 126.199 2.154 1 0 in-vitro,metabolite AEAFRN C=C/C=C/[C@H](C)OCC 5860493 560203698 /nfs/dbraw/zinc/20/36/98/560203698.db2.gz IXTXFMUQEVEFFL-CZEYKFRCSA-N 0 0 126.199 2.154 1 0 in-vitro,metabolite AEAFRN CCCc1coc2c1C(=O)CC[C@@H]2O 13374761 560215438 /nfs/dbraw/zinc/21/54/38/560215438.db2.gz YCTMFCQGOXUVDR-VIFPVBQESA-N 0 0 194.230 2.242 1 0 in-vitro AEAFRN CCCc1coc2c1C(=O)CC[C@H]2O 13374762 560215523 /nfs/dbraw/zinc/21/55/23/560215523.db2.gz YCTMFCQGOXUVDR-SECBINFHSA-N 0 0 194.230 2.242 1 0 in-vitro AEAFRN c1cc(-c2cnc3[nH]ccc3n2)ccn1 224517285 1169365066 /nfs/dbraw/zinc/36/50/66/1169365066.db2.gz LFONGVZCHQOLMD-UHFFFAOYSA-N 0 0 196.213 2.020 1 0 AEAFRN Fc1cc(F)cc(-c2cncnc2)c1 653914344 1169698195 /nfs/dbraw/zinc/69/81/95/1169698195.db2.gz CXPHSHHBEUCNLT-UHFFFAOYSA-N 0 0 192.168 2.422 1 0 AEAFRN CC1(C)[C@H]2CC[C@](C)(O)C[C@H]21 5765464 571689190 /nfs/dbraw/zinc/68/91/90/571689190.db2.gz ZOKKRMIFZVQTTP-XKSSXDPKSA-N 0 0 154.253 2.194 1 0 endogenous,in-man AEAFRN CC1(C)[C@H]2C[C@@](C)(O)CC[C@H]21 5765849 571690332 /nfs/dbraw/zinc/69/03/32/571690332.db2.gz ZOKKRMIFZVQTTP-WEDXCCLWSA-N 0 0 154.253 2.194 1 0 endogenous,in-man AEAFRN CC1(C)[C@H]2CC[C@@](C)(O)C[C@H]21 14919958 571727821 /nfs/dbraw/zinc/72/78/21/571727821.db2.gz ZOKKRMIFZVQTTP-QXFUBDJGSA-N 0 0 154.253 2.194 1 0 endogenous,in-man AEAFRN CC1=C[C@@H]2OCC(C)=C2CC1 15169319 571734698 /nfs/dbraw/zinc/73/46/98/571734698.db2.gz NDGVBBGSPLJJRM-JTQLQIEISA-N 0 0 150.221 2.442 1 0 endogenous,in-man AEAFRN C[C@H]1C=C[C@H]2C[C@@H]1OC2(C)C 15169532 571734701 /nfs/dbraw/zinc/73/47/01/571734701.db2.gz OVUFWOJDFGZYRB-CIUDSAMLSA-N 0 0 152.237 2.376 1 0 endogenous,in-man AEAFRN C[C@@H]1C=C[C@H]2C[C@@H]1OC2(C)C 15169530 571734707 /nfs/dbraw/zinc/73/47/07/571734707.db2.gz OVUFWOJDFGZYRB-VGMNWLOBSA-N 0 0 152.237 2.376 1 0 endogenous,in-man AEAFRN CC1=C[C@H]2OCC(C)=C2CC1 15169321 571734737 /nfs/dbraw/zinc/73/47/37/571734737.db2.gz NDGVBBGSPLJJRM-SNVBAGLBSA-N 0 0 150.221 2.442 1 0 endogenous,in-man AEAFRN CC(C)OC(C)OC(C)C 5760833 571846849 /nfs/dbraw/zinc/84/68/49/571846849.db2.gz TWWSMHPNERSWRN-UHFFFAOYSA-N 0 0 146.230 2.182 1 0 AEAFRN CCCCC[C@@H]1CCOC1=O 40915982 571964543 /nfs/dbraw/zinc/96/45/43/571964543.db2.gz ZWYZHNNHSZXTTG-MRVPVSSYSA-N 0 0 156.225 2.130 1 0 AEAFRN CCCCC[C@H]1CCOC1=O 40915984 571964822 /nfs/dbraw/zinc/96/48/22/571964822.db2.gz ZWYZHNNHSZXTTG-QMMMGPOBSA-N 0 0 156.225 2.130 1 0 AEAFRN C/C=C/CC/C=C/COC(C)=O 59725010 571967630 /nfs/dbraw/zinc/96/76/30/571967630.db2.gz SEUIMDDDOLIIGD-DYWGDJMRSA-N 0 0 168.236 2.462 1 0 AEAFRN CCCc1oc(C)nc1CC 32163581 571969813 /nfs/dbraw/zinc/96/98/13/571969813.db2.gz OJFZPFCEFJXLIK-UHFFFAOYSA-N 0 0 153.225 2.498 1 0 endogenous,in-man AEAFRN C[C@H]1CCO[C@]12CCC(C)(C)O2 14822453 572022856 /nfs/dbraw/zinc/02/28/56/572022856.db2.gz QROBLGJXQXVLDI-WPRPVWTQSA-N 0 0 170.252 2.328 1 0 AEAFRN CCCC1=NN[C@@H](CCC)N=N1 40505514 572935459 /nfs/dbraw/zinc/93/54/59/572935459.db2.gz XYUWRWCXXJTBOO-SSDOTTSWSA-N 0 0 168.244 2.282 1 0 AEAFRN COC(=O)/C=C/CCCCCC(C)=O 14619235 573834454 /nfs/dbraw/zinc/83/44/54/573834454.db2.gz HMAOBTJERLDAIN-VQHVLOKHSA-N 0 0 198.262 2.255 1 0 AEAFRN CC1(C)[C@@H]2CC=C(COC=O)[C@H]1C2 14657479 574413584 /nfs/dbraw/zinc/41/35/84/574413584.db2.gz QHPJGDWWLWJMPM-NXEZZACHSA-N 0 0 180.247 2.152 1 0 endogenous,in-man AEAFRN CC1(C)C=CC2(C=CC(C)(C)O2)O1 14764735 574413652 /nfs/dbraw/zinc/41/36/52/574413652.db2.gz XBYJEPZKXGPIKK-UHFFFAOYSA-N 0 0 180.247 2.413 1 0 endogenous,in-man AEAFRN C[C@H]1C(O)C(=O)c2ccccc2N1O 6480659 132181213 /nfs/dbraw/zinc/18/12/13/132181213.db2.gz IGXAUNSZMVQABP-LURJTMIESA-N 0 0 193.202 2.069 1 0 AEAFRN C[C@@H]1C(O)C(=O)c2ccccc2N1O 5890404 132181315 /nfs/dbraw/zinc/18/13/15/132181315.db2.gz IGXAUNSZMVQABP-ZCFIWIBFSA-N 0 0 193.202 2.069 1 0 AEAFRN C1=NN(c2ccccc2)CCC1 28765664 132186788 /nfs/dbraw/zinc/18/67/88/132186788.db2.gz XHHDXLXYOIDYAY-UHFFFAOYSA-N 0 0 160.220 2.273 1 0 AEAFRN C/C=C(\C)c1cc(OC)cc(=O)o1 34382841 166059526 /nfs/dbraw/zinc/05/95/26/166059526.db2.gz HOXZLCMLRLXRIN-QPJJXVBHSA-N 0 0 180.203 2.072 1 0 AEAFRN C/C=C1\OC(=O)c2ccc(OC)cc21 96284713 166067633 /nfs/dbraw/zinc/06/76/33/166067633.db2.gz OYYFKLSXFXNCHG-KMKOMSMNSA-N 0 0 190.198 2.226 1 0 AEAFRN C/C=C\c1ccc(OC=O)c(OC)c1 14589768 166069201 /nfs/dbraw/zinc/06/92/01/166069201.db2.gz QUUXIMKMPYPPDM-ARJAWSKDSA-N 0 0 192.214 2.264 1 0 endogenous,in-man AEAFRN C1=C(c2cccs2)[C@H]2CC[C@@H]1[NH2+]2 73164515 166073804 /nfs/dbraw/zinc/07/38/04/166073804.db2.gz ZGCURIIJLKXIIG-IONNQARKSA-N 0 0 177.272 2.266 1 0 AEAFRN C1=Cc2c([nH]c3ccccc23)CN1 100705615 166079189 /nfs/dbraw/zinc/07/91/89/166079189.db2.gz BIAPMJDDPWPHOP-UHFFFAOYSA-N 0 0 170.215 2.242 1 0 AEAFRN C=C/C(=C\C)C(=O)N/C(C)=C/C 28101999 166139612 /nfs/dbraw/zinc/13/96/12/166139612.db2.gz PYOBQVMQPGIBJZ-OCIXRKKMSA-N 0 0 165.236 2.159 1 0 AEAFRN C=C/C=C/C=C\S(=O)(=O)/C=C/C 169343701 166143034 /nfs/dbraw/zinc/14/30/34/166143034.db2.gz NFJZZNPBOUMTRQ-PQWSSRPBSA-N 0 0 184.260 2.191 1 0 AEAFRN C=C1C=Nc2ccccc21 5157392 166145073 /nfs/dbraw/zinc/14/50/73/166145073.db2.gz BCNUXXXHEIUHJB-UHFFFAOYSA-N 0 0 129.162 2.416 1 0 endogenous,in-man AEAFRN C=C1OC(=O)c2ccc(C)cc21 96284717 166150248 /nfs/dbraw/zinc/15/02/48/166150248.db2.gz XILMHOQHLRSOBS-UHFFFAOYSA-N 0 0 160.172 2.136 1 0 AEAFRN C=C1OC(=O)c2cc(C)ccc21 96284718 166151592 /nfs/dbraw/zinc/15/15/92/166151592.db2.gz KVHRKRHSVKQZIJ-UHFFFAOYSA-N 0 0 160.172 2.136 1 0 AEAFRN C=C1OC(=O)c2c(C)cc(C)cc21 96284716 166152025 /nfs/dbraw/zinc/15/20/25/166152025.db2.gz WRSCLRSMKVXXCB-UHFFFAOYSA-N 0 0 174.199 2.445 1 0 AEAFRN CC(=O)CC[C@@H]1[C@H]2CC(=O)CC[C@@]12C 238733850 166242035 /nfs/dbraw/zinc/24/20/35/166242035.db2.gz LGEKQNSNNQGALI-UTUOFQBUSA-N 0 0 194.274 2.361 1 0 AEAFRN CC(=O)N(C)/C=C/c1ccccc1F 28705441 166253048 /nfs/dbraw/zinc/25/30/48/166253048.db2.gz GSHPXQTVJRVXSS-BQYQJAHWSA-N 0 0 193.221 2.275 1 0 AEAFRN CC(=O)N(C)/C=C/c1ccccc1C 28705454 166253452 /nfs/dbraw/zinc/25/34/52/166253452.db2.gz BUXWOAHEVDUYRN-CMDGGOBGSA-N 0 0 189.258 2.444 1 0 AEAFRN CC(=O)O[C@@H]1C[C@@H]2C[C@H]1[C@H]1C=CC[C@@H]21 1609761 166290559 /nfs/dbraw/zinc/29/05/59/166290559.db2.gz BJLRAKFWOUAROE-UHFZAUJKSA-N 0 0 192.258 2.150 1 0 AEAFRN CC(=O)O[C@H]1C[C@@H]2C[C@H]1[C@H]1C=CC[C@@H]21 100049298 166292968 /nfs/dbraw/zinc/29/29/68/166292968.db2.gz BJLRAKFWOUAROE-HTFCKZLJSA-N 0 0 192.258 2.150 1 0 AEAFRN CC(=O)O[C@H]1C[C@H]2C[C@@H]1[C@H]1CC=C[C@H]12 100046004 166293166 /nfs/dbraw/zinc/29/31/66/166293166.db2.gz RGVQNSFGUOIKFF-IIRVCBMXSA-N 0 0 192.258 2.150 1 0 AEAFRN CC(C)(C)Cc1cccc(=O)[nH]1 72170323 166351864 /nfs/dbraw/zinc/35/18/64/166351864.db2.gz NETXSAIVFCLUIO-UHFFFAOYSA-N 0 0 165.236 2.350 1 0 AEAFRN CC(C)(C)[C@@H]1CCc2nncnc2C1 169318570 166375951 /nfs/dbraw/zinc/37/59/51/166375951.db2.gz MVCRKXYDLLJXRK-MRVPVSSYSA-N 0 0 191.278 2.023 1 0 AEAFRN CC(C)(C)[C@H]1CCc2nncnc2C1 169318572 166381299 /nfs/dbraw/zinc/38/12/99/166381299.db2.gz MVCRKXYDLLJXRK-QMMMGPOBSA-N 0 0 191.278 2.023 1 0 AEAFRN CC(C)=CC[C@H]1OC(=O)C[C@@H]1C 15149864 166421242 /nfs/dbraw/zinc/42/12/42/166421242.db2.gz ARNPQYFYGKMXGD-DTWKUNHWSA-N 0 0 168.236 2.294 1 0 AEAFRN CC(C)Cc1ccc2c(c1)OC(=O)C2 29248684 166502251 /nfs/dbraw/zinc/50/22/51/166502251.db2.gz YFGWBKSLEUGFCY-UHFFFAOYSA-N 0 0 190.242 2.347 1 0 AEAFRN CC1S[C@@H](C)N(N=O)[C@@H](C)S1 15045392 166753768 /nfs/dbraw/zinc/75/37/68/166753768.db2.gz HAKZNKDZKQNRNW-XEAPYIEGSA-N 0 0 192.309 2.488 1 0 endogenous,in-man AEAFRN CCCC(=O)O[C@@H]1C[C@@H]2C=CC[C@@H]21 27106358 166831954 /nfs/dbraw/zinc/83/19/54/166831954.db2.gz WRRCQTJDYJDXBF-LPEHRKFASA-N 0 0 180.247 2.294 1 0 AEAFRN CCCC/C=C\C=C/CO 14614330 166837144 /nfs/dbraw/zinc/83/71/44/166837144.db2.gz NCPWFIVLKCFWSP-ISTTXYCBSA-N 0 0 140.226 2.281 1 0 endogenous,in-man AEAFRN CCCC1N=NC(CCC)N=N1 40505517 166841271 /nfs/dbraw/zinc/84/12/71/166841271.db2.gz XYUWRWCXXJTBOO-ZETCQYMHSA-N 0 0 168.244 2.282 1 0 AEAFRN CCCCC1=C(C)COC1=O 40834512 166847258 /nfs/dbraw/zinc/84/72/58/166847258.db2.gz DWBLGIXUYIBEEX-UHFFFAOYSA-N 0 0 154.209 2.050 1 0 AEAFRN CCCc1nc(C)c(C)nc1C 32174383 167110699 /nfs/dbraw/zinc/11/06/99/167110699.db2.gz GEPYSCIASYXPCY-UHFFFAOYSA-N 0 0 164.252 2.354 1 0 endogenous,in-man AEAFRN CCCc1occc(=O)c1CC=O 100068004 167114398 /nfs/dbraw/zinc/11/43/98/167114398.db2.gz DNXWUWRYEBKICC-GQCTYLIASA-N 0 0 180.203 2.121 1 0 in-vitro AEAFRN CCN(C)Cc1cnccc1Cl 26156876 167145085 /nfs/dbraw/zinc/14/50/85/167145085.db2.gz OSRRHVSNAZXWGI-UHFFFAOYSA-N 0 0 184.670 2.187 1 0 AEAFRN CCOCC1=CC(C)(C)N(O)C1(C)C 101976755 167384510 /nfs/dbraw/zinc/38/45/10/167384510.db2.gz YVZZSUPDDCFUQQ-UHFFFAOYSA-N 0 0 198.286 2.168 1 0 AEAFRN CCOCC1=CC(C)(C)N(O)C1(C)C 27100773 167384860 /nfs/dbraw/zinc/38/48/60/167384860.db2.gz QVTDGNYVPQEYPV-UHFFFAOYSA-N 0 0 199.294 2.211 1 0 AEAFRN CCOCC[C@@H]1CC=C[C@@H]1OCC 103210152 167393271 /nfs/dbraw/zinc/39/32/71/167393271.db2.gz GJQOUKFHZPNIAK-QWRGUYRKSA-N 0 0 184.279 2.394 1 0 AEAFRN CCOn1c(C)nc2ccc(C)cc21 27330218 167430564 /nfs/dbraw/zinc/43/05/64/167430564.db2.gz LVDQSIHJRSIBSK-UHFFFAOYSA-N 0 0 190.246 2.102 1 0 AEAFRN CCSc1nccnc1CC 26719694 167441463 /nfs/dbraw/zinc/44/14/63/167441463.db2.gz FDIFCVWENOSOQZ-UHFFFAOYSA-N 0 0 168.265 2.151 1 0 AEAFRN CC[C@@H](C)c1cccc(O)c(=O)c1 96913638 167496900 /nfs/dbraw/zinc/49/69/00/167496900.db2.gz QSELYFLDJMFIRZ-MRVPVSSYSA-N 0 0 178.231 2.266 1 0 AEAFRN CC[C@@H]1C=Cc2c(cc(C)oc2=O)O1 28820369 167546116 /nfs/dbraw/zinc/54/61/16/167546116.db2.gz VSXQDBOLYXJWKL-MRVPVSSYSA-N 0 0 192.214 2.132 1 0 AEAFRN CC[C@@]1(C)CC(C)(C)OC1=O 13821460 167580872 /nfs/dbraw/zinc/58/08/72/167580872.db2.gz UVAMXWZRQMXPLC-VIFPVBQESA-N 0 0 156.225 2.128 1 0 AEAFRN CC[C@H]1C=Cc2c(cc(C)oc2=O)O1 28820367 167675616 /nfs/dbraw/zinc/67/56/16/167675616.db2.gz VSXQDBOLYXJWKL-QMMMGPOBSA-N 0 0 192.214 2.132 1 0 AEAFRN CN(C)c1ccc(-c2ncccn2)cc1 96922227 167853999 /nfs/dbraw/zinc/85/39/99/167853999.db2.gz RJJJWZAJSLSBKC-UHFFFAOYSA-N 0 0 199.257 2.210 1 0 AEAFRN CNc1cncc(-c2ccc(C)cc2)n1 61927029 168068536 /nfs/dbraw/zinc/06/85/36/168068536.db2.gz ZKWPGMXQQGJHGE-UHFFFAOYSA-N 0 0 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