smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C(=C[O-])c1ccccn1 238291450 572528714 /nfs/dbraw/zinc/52/87/14/572528714.db2.gz BJTCGONZEUGSIW-BQYQJAHWSA-N -1 1 193.202 1.544 10 10 ADCEMM O=C([O-])COC1=CC=CCC1=S 116124186 573242749 /nfs/dbraw/zinc/24/27/49/573242749.db2.gz CXOUIQPCXQALSK-UHFFFAOYSA-N -1 1 184.216 1.301 10 10 ADCEMM Cc1ccc(F)c([O-])c1CNO 257997133 573296553 /nfs/dbraw/zinc/29/65/53/573296553.db2.gz LMARUILHVNTXOI-UHFFFAOYSA-N -1 1 171.171 1.319 10 10 ADCEMM CCc1cc(F)c([O-])c(CNO)c1 258006154 573353423 /nfs/dbraw/zinc/35/34/23/573353423.db2.gz GXELNLQGWDSLAC-UHFFFAOYSA-N -1 1 185.198 1.573 10 10 ADCEMM CONCc1cc(F)c(F)cc1[O-] 257972832 573212045 /nfs/dbraw/zinc/21/20/45/573212045.db2.gz DAJSEEPWYVKHJW-UHFFFAOYSA-N -1 1 189.161 1.321 10 10 ADCEMM CONCc1c(C)ccc(F)c1[O-] 257991461 573277794 /nfs/dbraw/zinc/27/77/94/573277794.db2.gz FQPCKCHNZQONMP-UHFFFAOYSA-N -1 1 185.198 1.491 10 10 ADCEMM Cc1ccc(CNO)c([O-])c1F 258004931 573333480 /nfs/dbraw/zinc/33/34/80/573333480.db2.gz MEQSMJZAFVYVDM-UHFFFAOYSA-N -1 1 171.171 1.319 10 10 ADCEMM [O-]c1cc(F)c(F)c(F)c1O 142646995 573460039 /nfs/dbraw/zinc/46/00/39/573460039.db2.gz LCQVAWASRWUKQW-UHFFFAOYSA-N -1 1 164.082 1.515 10 10 ADCEMM [O-]c1c(O)cc(F)c(F)c1F 142646995 573460040 /nfs/dbraw/zinc/46/00/40/573460040.db2.gz LCQVAWASRWUKQW-UHFFFAOYSA-N -1 1 164.082 1.515 10 10 ADCEMM C[C@@H]1CC(=O)c2cc(O)c([O-])cc21 75568249 573625711 /nfs/dbraw/zinc/62/57/11/573625711.db2.gz FZTLWSJIYCOFPS-RXMQYKEDSA-N -1 1 178.187 1.788 10 10 ADCEMM Cc1cc([O-])c(O)c2c1C(=O)CCC2 238471654 573658510 /nfs/dbraw/zinc/65/85/10/573658510.db2.gz NZFQJYYDRHDCDQ-UHFFFAOYSA-N -1 1 192.214 1.925 10 10 ADCEMM [N-]=[N+]=NC=C([O-])c1ccccn1 108433161 573792624 /nfs/dbraw/zinc/79/26/24/573792624.db2.gz QPHWQAHNQHJVJT-UHFFFAOYSA-N -1 1 162.152 1.575 10 10 ADCEMM COC1=CC(=O)C(C(=O)[O-])S1 84227738 573798909 /nfs/dbraw/zinc/79/89/09/573798909.db2.gz BXPNYAUPBMAQMT-UHFFFAOYSA-N -1 1 174.177 1.161 10 10 ADCEMM C[C@@H]([NH3+])c1cc(C(=O)[O-])c(F)cc1[O-] 104516492 574022339 /nfs/dbraw/zinc/02/23/39/574022339.db2.gz OKXSWKSRVOIKJE-SCSAIBSYSA-N -1 1 199.181 1.249 10 10 ADCEMM Cc1cc([O-])c2c(=O)c(O)ccc-2o1 199140 571683981 /nfs/dbraw/zinc/68/39/81/571683981.db2.gz AVOHNZXRDPSFMI-UHFFFAOYSA-N -1 1 192.170 1.513 10 10 ADCEMM Cc1cc(=O)c2c([O-])c(O)ccc2o1 199140 571683989 /nfs/dbraw/zinc/68/39/89/571683989.db2.gz AVOHNZXRDPSFMI-UHFFFAOYSA-N -1 1 192.170 1.513 10 10 ADCEMM Oc1cccc2c1C[N-]C(=S)O2 214265267 571741672 /nfs/dbraw/zinc/74/16/72/571741672.db2.gz SMXDZPWHPRMBFE-UHFFFAOYSA-N -1 1 181.216 1.159 10 10 ADCEMM CC(=O)C(=O)c1ccc([O-])cc1 1562453 571774802 /nfs/dbraw/zinc/77/48/02/571774802.db2.gz PQRIZEYPOXNMDQ-UHFFFAOYSA-N -1 1 164.160 1.164 10 10 ADCEMM CC(=O)c1cscc1[O-] 2037219 571789804 /nfs/dbraw/zinc/78/98/04/571789804.db2.gz AJDBMHRSQPGEOV-UHFFFAOYSA-N -1 1 142.179 1.656 10 10 ADCEMM Nc1ccc(NC(=S)[S-])cc1 5933307 571854197 /nfs/dbraw/zinc/85/41/97/571854197.db2.gz XKLQMXRDMBQKSK-UHFFFAOYSA-N -1 1 184.289 1.895 10 10 ADCEMM CCOC(=O)c1sc(C)cc1[O-] 39257440 571916611 /nfs/dbraw/zinc/91/66/11/571916611.db2.gz OXULGOQVCFFPQZ-UHFFFAOYSA-N -1 1 186.232 1.939 10 10 ADCEMM C[C@H]1OCc2c(ccc([O-])c2O)C1=O 40952225 571965860 /nfs/dbraw/zinc/96/58/60/571965860.db2.gz XMPDGGPOGJOFIJ-RXMQYKEDSA-N -1 1 194.186 1.199 10 10 ADCEMM O=c1ccc2c([O-])c(O)ccc2o1 13481525 571985818 /nfs/dbraw/zinc/98/58/18/571985818.db2.gz RNKFVDQWRYTJGD-UHFFFAOYSA-N -1 1 178.143 1.204 10 10 ADCEMM NC(=O)N=Nc1ccccc1[O-] 333731131 572014219 /nfs/dbraw/zinc/01/42/19/572014219.db2.gz ZRRHHIIVRAVLNJ-UHFFFAOYSA-N -1 1 165.152 1.555 10 10 ADCEMM CC(C)(O)C(=O)c1ccc([O-])c(O)c1 33856275 572039065 /nfs/dbraw/zinc/03/90/65/572039065.db2.gz UYGBNZUGEZDSPT-UHFFFAOYSA-N -1 1 196.202 1.051 10 10 ADCEMM Cc1cc([O-])c(O)cc1C=O 34246184 572068024 /nfs/dbraw/zinc/06/80/24/572068024.db2.gz AHBHFPYDYZZCGE-UHFFFAOYSA-N -1 1 152.149 1.219 10 10 ADCEMM CC=CC=C1SC(=S)[N-]C1=O 393341421 572128062 /nfs/dbraw/zinc/12/80/62/572128062.db2.gz YOCZTPYXMJKSGT-IAROGAJJSA-N -1 1 185.273 1.594 10 10 ADCEMM Cc1ccc(N=NC(N)=O)c([O-])c1 308033601 572456874 /nfs/dbraw/zinc/45/68/74/572456874.db2.gz YSGCGNQTSXRHSY-UHFFFAOYSA-N -1 1 179.179 1.863 10 10 ADCEMM CCOC(=O)C(=C[O-])c1ccco1 238291472 572530869 /nfs/dbraw/zinc/53/08/69/572530869.db2.gz ZPEIXDIUUGIZMO-VOTSOKGWSA-N -1 1 182.175 1.742 10 10 ADCEMM C[C@@H](c1cnc[nH]1)[C@H](N=[N+]=[N-])C(=O)[O-] 238421605 572701850 /nfs/dbraw/zinc/70/18/50/572701850.db2.gz DNNXBGQXWYYNDT-NJGYIYPDSA-N -1 1 195.182 1.277 10 10 ADCEMM C[C@H](c1cnc[nH]1)[C@H](N=[N+]=[N-])C(=O)[O-] 238434045 572706693 /nfs/dbraw/zinc/70/66/93/572706693.db2.gz DNNXBGQXWYYNDT-XINAWCOVSA-N -1 1 195.182 1.277 10 10 ADCEMM [O-]c1c(CO)sc2ccc(O)cc12 307722960 572791239 /nfs/dbraw/zinc/79/12/39/572791239.db2.gz ZQUNFNMCZYBWQF-UHFFFAOYSA-N -1 1 196.227 1.805 10 10 ADCEMM COC(=O)C(=C[O-])c1ccncc1 308153979 572859145 /nfs/dbraw/zinc/85/91/45/572859145.db2.gz LGNBYDPTKMVAOE-VURMDHGXSA-N -1 1 179.175 1.154 10 10 ADCEMM CCc1cc(F)c([O-])c(CNOC)c1 258222201 573011843 /nfs/dbraw/zinc/01/18/43/573011843.db2.gz VBIMIVPSHJEHBG-UHFFFAOYSA-N -1 1 199.225 1.745 10 10 ADCEMM O=Cc1c(F)ccc(O)c1[O-] 113867879 573038752 /nfs/dbraw/zinc/03/87/52/573038752.db2.gz WMIMSXVENWNCNJ-UHFFFAOYSA-N -1 1 156.112 1.049 10 10 ADCEMM CC[S@](=O)c1cccc(O)c1[O-] 238271652 573083504 /nfs/dbraw/zinc/08/35/04/573083504.db2.gz NVMVTRYGKXZGSW-LBPRGKRZSA-N -1 1 186.232 1.225 10 10 ADCEMM CONCc1c([O-])ccc(F)c1F 257958281 573172887 /nfs/dbraw/zinc/17/28/87/573172887.db2.gz BRFCTDXFMNHNBE-UHFFFAOYSA-N -1 1 189.161 1.321 10 10 ADCEMM CC(=O)c1cc(C)c([O-])c(O)c1F 257960367 573178852 /nfs/dbraw/zinc/17/88/52/573178852.db2.gz BTGZQFVQMJKELW-UHFFFAOYSA-N -1 1 184.166 1.748 10 10 ADCEMM CC[S@@](=O)c1cccc(O)c1[O-] 238325954 573262278 /nfs/dbraw/zinc/26/22/78/573262278.db2.gz NVMVTRYGKXZGSW-GFCCVEGCSA-N -1 1 186.232 1.225 10 10 ADCEMM [O-]c1ccc(F)c(F)c1CNO 257986561 573265988 /nfs/dbraw/zinc/26/59/88/573265988.db2.gz KENNFTNIZLSKOW-UHFFFAOYSA-N -1 1 175.134 1.149 10 10 ADCEMM [O-]c1ccc(C=S)cc1 118628680 573413402 /nfs/dbraw/zinc/41/34/02/573413402.db2.gz LBZIDEFTHIPEMB-UHFFFAOYSA-N -1 1 138.191 1.740 10 10 ADCEMM O=C1Oc2ccccc2C1=C[O-] 138616991 573462048 /nfs/dbraw/zinc/46/20/48/573462048.db2.gz SZFQFVPRRYJVKZ-FNORWQNLSA-N -1 1 162.144 1.505 10 10 ADCEMM O=Cc1c([O-])c(O)cc(Cl)c1F 257828506 573536009 /nfs/dbraw/zinc/53/60/09/573536009.db2.gz IJXDYXGGHDWGKZ-UHFFFAOYSA-N -1 1 190.557 1.703 10 10 ADCEMM CCOC(=O)C(=C[O-])c1ccccn1 308617776 573540523 /nfs/dbraw/zinc/54/05/23/573540523.db2.gz BJTCGONZEUGSIW-FPLPWBNLSA-N -1 1 193.202 1.544 10 10 ADCEMM CN(C)/N=N/c1ccccc1[O-] 75546744 573608946 /nfs/dbraw/zinc/60/89/46/573608946.db2.gz MEIGQVAGNLCOOW-MDZDMXLPSA-N -1 1 165.196 1.953 10 10 ADCEMM C[C@H]1CC(=O)c2cc(O)c([O-])cc21 75568252 573623883 /nfs/dbraw/zinc/62/38/83/573623883.db2.gz FZTLWSJIYCOFPS-YFKPBYRVSA-N -1 1 178.187 1.788 10 10 ADCEMM COC(=O)C(=C[O-])c1cccc(F)c1 144830745 573726938 /nfs/dbraw/zinc/72/69/38/573726938.db2.gz FVDAKYMGTKUXFM-RMKNXTFCSA-N -1 1 196.177 1.898 10 10 ADCEMM Cc1nonc1[N-]c1ccc(N)cn1 238532922 573836937 /nfs/dbraw/zinc/83/69/37/573836937.db2.gz UUUVBDIYDVFIKE-UHFFFAOYSA-N -1 1 191.194 1.099 10 10 ADCEMM Cc1c(C(F)F)cc(=O)[nH]c1[O-] 238546466 573860535 /nfs/dbraw/zinc/86/05/35/573860535.db2.gz LMQHTXSWPHPZDL-UHFFFAOYSA-N -1 1 175.134 1.739 10 10 ADCEMM C[C@@H]([NH3+])c1cc(O)c(O)cc1[N+](=O)[O-] 104523769 574026289 /nfs/dbraw/zinc/02/62/89/574026289.db2.gz PJXLGMZKDSEGGU-SCSAIBSYSA-N -1 1 198.178 1.026 10 10 ADCEMM CONCc1c([O-])cccc1Cl 133003755 343910059 /nfs/dbraw/zinc/91/00/59/343910059.db2.gz RIITULPFOMZBMN-UHFFFAOYSA-N -1 1 187.626 1.697 10 10 ADCEMM CC(=O)c1c(C)c(O)c([O-])c(O)c1O 75600228 166314868 /nfs/dbraw/zinc/31/48/68/166314868.db2.gz ZYSXCUBXRONJMX-UHFFFAOYSA-N -1 1 198.174 1.020 10 10 ADCEMM CCCC=C1SC(=S)[N-]C1=O 3130488 166803941 /nfs/dbraw/zinc/80/39/41/166803941.db2.gz PAJITHLRFNTNGD-PLNGDYQASA-N -1 1 187.289 1.818 10 10 in-vivo ADCEMM CCC[C@@H]1CC(C=O)C(=O)O1 100207299 167052702 /nfs/dbraw/zinc/05/27/02/167052702.db2.gz OWZUSWZMWFAKOR-WEWAHIQMSA-N -1 1 156.181 1.544 10 10 ADCEMM CCC[C@H]1CC(C=O)C(=O)O1 100207301 167087652 /nfs/dbraw/zinc/08/76/52/167087652.db2.gz OWZUSWZMWFAKOR-XPPMVYLVSA-N -1 1 156.181 1.544 10 10 ADCEMM CCOC(=O)C1=C([S-])CCC1 32153944 167351618 /nfs/dbraw/zinc/35/16/18/167351618.db2.gz MZUDKMRTKVDEOY-ZCFIWIBFSA-N -1 1 172.249 1.720 10 10 ADCEMM CCOC(=O)C1=C([S-])CCC1 32153949 167362202 /nfs/dbraw/zinc/36/22/02/167362202.db2.gz MZUDKMRTKVDEOY-LURJTMIESA-N -1 1 172.249 1.720 10 10 ADCEMM CONCc1cccc(F)c1[O-] 82855910 168201926 /nfs/dbraw/zinc/20/19/26/168201926.db2.gz CYARRCDLDATXRZ-UHFFFAOYSA-N -1 1 171.171 1.182 10 10 ADCEMM COc1cc(O)c([O-])c([N+](=O)[O-])c1 96395155 168238173 /nfs/dbraw/zinc/23/81/73/168238173.db2.gz TXXPEPTZWGPDQU-UHFFFAOYSA-N -1 1 185.135 1.015 10 10 ADCEMM COc1cc([N+](=O)[O-])cc(O)c1[O-] 39291310 168241013 /nfs/dbraw/zinc/24/10/13/168241013.db2.gz MTYDUOTUHXSLLL-UHFFFAOYSA-N -1 1 185.135 1.015 10 10 ADCEMM C[C@@H]1OCc2c(ccc([O-])c2O)C1=O 40952227 168488213 /nfs/dbraw/zinc/48/82/13/168488213.db2.gz XMPDGGPOGJOFIJ-YFKPBYRVSA-N -1 1 194.186 1.199 10 10 ADCEMM O=C(CF)c1ccc([O-])c(O)c1 39054830 169319371 /nfs/dbraw/zinc/31/93/71/169319371.db2.gz HYBMJRSIVMTZFK-UHFFFAOYSA-N -1 1 170.139 1.250 10 10 ADCEMM O=C([O-])C1C(=O)CSC1=S 21993090 169355926 /nfs/dbraw/zinc/35/59/26/169355926.db2.gz OBYRKALLTLAIHV-UHFFFAOYSA-N -1 1 176.218 1.441 10 10 ADCEMM O=C1CCCc2cc([O-])c(O)cc21 32220896 169372426 /nfs/dbraw/zinc/37/24/26/169372426.db2.gz POBJBWINAQGAEP-UHFFFAOYSA-N -1 1 178.187 1.617 10 10 ADCEMM O=C1CCCc2c1ccc([O-])c2O 39212990 169373108 /nfs/dbraw/zinc/37/31/08/169373108.db2.gz KOTSTVOEHZEULD-UHFFFAOYSA-N -1 1 178.187 1.617 10 10 ADCEMM O=C1CCOc2cc([O-])c(O)cc21 13459161 169374949 /nfs/dbraw/zinc/37/49/49/169374949.db2.gz HNDQGSFKMIIAHJ-UHFFFAOYSA-N -1 1 180.159 1.063 10 10 ADCEMM [O-]c1c(O)ccc(F)c1F 34115254 171053064 /nfs/dbraw/zinc/05/30/64/171053064.db2.gz HLXWLHRCFGKDNS-UHFFFAOYSA-N -1 1 146.092 1.376 10 10 ADCEMM [O-]c1c(F)ccc(F)c1O 39088282 171074486 /nfs/dbraw/zinc/07/44/86/171074486.db2.gz SLMRXBRAXNPSLC-UHFFFAOYSA-N -1 1 146.092 1.376 10 10 ADCEMM O=C([O-])C=NNc1ncc[nH]1 100202522 171144152 /nfs/dbraw/zinc/14/41/52/171144152.db2.gz BHPLECRIUUFNLP-CMDGGOBGSA-N -1 1 154.129 1.408 10 10 ADCEMM Nc1ccc(CC2N=CC([O-])=N2)cc1 105866458 171149135 /nfs/dbraw/zinc/14/91/35/171149135.db2.gz VBESDQOWSUAQLJ-UHFFFAOYSA-N -1 1 189.218 1.288 10 10 ADCEMM O=Cc1cc(O)c([O-])c2c1CCC2 70455193 290739718 /nfs/dbraw/zinc/73/97/18/290739718.db2.gz BVKKHPBKRVEHGR-UHFFFAOYSA-N -1 1 178.187 1.399 10 10 biogenic,in-vitro ADCEMM Cc1cc([N+](=O)[O-])cc(O)c1[O-] 13586825 343036989 /nfs/dbraw/zinc/03/69/89/343036989.db2.gz VZDSEMYVKHLPLX-UHFFFAOYSA-N -1 1 169.136 1.314 10 10 ADCEMM Cc1cc(=O)oc2ccc(O)c([O-])c12 75580474 343577880 /nfs/dbraw/zinc/57/78/80/343577880.db2.gz ASOMKMLGQYKTOA-UHFFFAOYSA-N -1 1 192.170 1.513 10 10 ADCEMM [N-]=[N+]=NCC(=O)c1ccc([O-])c(O)c1 130731978 343873911 /nfs/dbraw/zinc/87/39/11/343873911.db2.gz SMTHBLYIAYTTHN-UHFFFAOYSA-N -1 1 193.162 1.591 10 10 ADCEMM [N-]=[N+]=NCC(=O)c1ccc([O-])cc1O 130737420 343873992 /nfs/dbraw/zinc/87/39/92/343873992.db2.gz POMCCPFMCGVAPE-UHFFFAOYSA-N -1 1 193.162 1.591 10 10 ADCEMM [O-]c1cccc(Cl)c1CNO 132096950 343893922 /nfs/dbraw/zinc/89/39/22/343893922.db2.gz QDMPQABIWXCXJU-UHFFFAOYSA-N -1 1 173.599 1.524 10 10 ADCEMM C[C@H](NO)c1ccc(F)cc1[O-] 132122278 343894073 /nfs/dbraw/zinc/89/40/73/343894073.db2.gz VUSROMQUIIEYHU-YFKPBYRVSA-N -1 1 171.171 1.571 10 10 ADCEMM C[C@@H](NO)c1ccc(F)cc1[O-] 132122442 343894372 /nfs/dbraw/zinc/89/43/72/343894372.db2.gz VUSROMQUIIEYHU-RXMQYKEDSA-N -1 1 171.171 1.571 10 10 ADCEMM CON[C@@H](C)c1ccc(F)cc1[O-] 134240168 343937840 /nfs/dbraw/zinc/93/78/40/343937840.db2.gz QEXYLDOUXXGPCW-LURJTMIESA-N -1 1 185.198 1.743 10 10 ADCEMM CON[C@H](C)c1ccc(F)cc1[O-] 134240191 343938062 /nfs/dbraw/zinc/93/80/62/343938062.db2.gz QEXYLDOUXXGPCW-ZCFIWIBFSA-N -1 1 185.198 1.743 10 10 ADCEMM CCOC([O-])=C1SC(C)=NC1=O 140925450 344002591 /nfs/dbraw/zinc/00/25/91/344002591.db2.gz CTJKYAIAFMAHKZ-FNORWQNLSA-N -1 1 187.220 1.442 10 10 ADCEMM CCCC(=O)C(=O)c1ccc([O-])cc1 584613521 346728568 /nfs/dbraw/zinc/72/85/68/346728568.db2.gz OUBZZGVAAZCDQQ-UHFFFAOYSA-N -1 1 192.214 1.944 10 10 ADCEMM Cc1[nH+]ccc2cc(O)c(O)cc12 15104604 351378132 /nfs/dbraw/zinc/37/81/32/351378132.db2.gz ZHJMCJIZYGTPMH-UHFFFAOYSA-N -1 1 175.187 1.954 10 10 ADCEMM O=Cc1c(Cl)ccc(O)c1[O-] 257837011 573610134 /nfs/dbraw/zinc/61/01/34/573610134.db2.gz LEKCLMRWPULFMC-UHFFFAOYSA-N -1 1 172.567 1.564 10 10 ADCEMM COc1cc(F)cc([O-])c1CNO 258093329 573686684 /nfs/dbraw/zinc/68/66/84/573686684.db2.gz OAXZISBXJKOLKI-UHFFFAOYSA-N -1 1 187.170 1.019 10 10 ADCEMM Cc1ccc(/N=N/C(N)=O)c([O-])c1 238529362 573808344 /nfs/dbraw/zinc/80/83/44/573808344.db2.gz YSGCGNQTSXRHSY-ZHACJKMWSA-N -1 1 179.179 1.863 10 10 ADCEMM [N-]=[N+]=NCCSc1nccc(=O)[n-]1 42416418 573946454 /nfs/dbraw/zinc/94/64/54/573946454.db2.gz AEDCTLCBFPLJAP-UHFFFAOYSA-N -1 1 197.223 1.172 10 10 ADCEMM CC(C)C(=O)c1cc(O)c([O-])cc1O 238204092 573948111 /nfs/dbraw/zinc/94/81/11/573948111.db2.gz NMCZDSJSEJNVKK-UHFFFAOYSA-N -1 1 196.202 1.642 10 10 ADCEMM