smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccsc1C(O)=CC=O 112043019 574031533 /nfs/dbraw/zinc/03/15/33/574031533.db2.gz YJYBJDCSIIOQOX-DUXPYHPUSA-N 0 2 168.217 2.311 10 30 AEEELN CCc1cc(C#N)ccc1S 238313152 573208130 /nfs/dbraw/zinc/20/81/30/573208130.db2.gz PWPISJYATNYNHV-UHFFFAOYSA-N 0 2 163.245 2.409 10 30 AEEELN N#Cc1c(O)cc(O)c2sccc12 306900361 573294086 /nfs/dbraw/zinc/29/40/86/573294086.db2.gz LQUJYKUNVSNWKB-UHFFFAOYSA-N 0 2 191.211 2.184 10 30 AEEELN Cc1ccc(Cl)c(O)c1C#N 258015773 573373288 /nfs/dbraw/zinc/37/32/88/573373288.db2.gz NMBPZHJSZHHWFG-UHFFFAOYSA-N 0 2 167.595 2.226 10 30 AEEELN O/N=C(\Cl)c1ncccc1Cl 142580379 573456992 /nfs/dbraw/zinc/45/69/92/573456992.db2.gz AFLVFPRLICEYOP-POHAHGRESA-N 0 2 191.017 2.110 10 30 AEEELN CC(C)(C#N)c1ccc(N)c(S)c1 259479490 573507210 /nfs/dbraw/zinc/50/72/10/573507210.db2.gz MLFFDKJCNMEQTI-UHFFFAOYSA-N 0 2 192.287 2.359 10 30 AEEELN CCC(C=O)=C(O)c1ccccc1 75566537 572867461 /nfs/dbraw/zinc/86/74/61/572867461.db2.gz MBDKAMJVXMNMQH-SECBINFHSA-N 0 2 176.215 2.094 10 30 AEEELN N#CCCCc1ccc(N)c(S)c1 259317085 573037827 /nfs/dbraw/zinc/03/78/27/573037827.db2.gz WIBAMEGKPKGDCF-UHFFFAOYSA-N 0 2 192.287 2.404 10 30 AEEELN N#Cc1c(Cl)ccc(F)c1O 258009897 573356712 /nfs/dbraw/zinc/35/67/12/573356712.db2.gz MSOFMZSUPVYDMM-UHFFFAOYSA-N 0 2 171.558 2.056 10 30 AEEELN C=CCc1cc([N+](=O)[O-])cc(F)c1O 117689071 573363272 /nfs/dbraw/zinc/36/32/72/573363272.db2.gz XRHBBGQLMGDZIG-UHFFFAOYSA-N 0 2 197.165 2.168 10 30 AEEELN Cc1cc(CC#N)ccc1S 238470391 573685438 /nfs/dbraw/zinc/68/54/38/573685438.db2.gz QLRSNJTYVIESON-UHFFFAOYSA-N 0 2 163.245 2.350 10 30 AEEELN N#CC1(c2ccc(N)c(S)c2)CC1 259562981 573721337 /nfs/dbraw/zinc/72/13/37/573721337.db2.gz SJJPCEYRNPEUCT-UHFFFAOYSA-N 0 2 190.271 2.113 10 30 AEEELN N#CC1C(=O)Sc2ccc(N)cc21 306938322 573823217 /nfs/dbraw/zinc/82/32/17/573823217.db2.gz MSWGYFPSWLPDTE-UHFFFAOYSA-N 0 2 190.227 2.061 10 30 AEEELN Cc1ccc(C#N)c(C)c1S 238541922 573856418 /nfs/dbraw/zinc/85/64/18/573856418.db2.gz SNCBGRHJFUMUCJ-UHFFFAOYSA-N 0 2 163.245 2.464 10 30 AEEELN N#C[C@@H](c1ccncc1)C(F)(F)F 87618240 573990203 /nfs/dbraw/zinc/99/02/03/573990203.db2.gz SSZDFONQAPBGAC-ZETCQYMHSA-N 0 2 186.136 2.251 10 30 AEEELN N#CC(c1ccncc1)C(F)(F)F 87618240 573990207 /nfs/dbraw/zinc/99/02/07/573990207.db2.gz SSZDFONQAPBGAC-ZETCQYMHSA-N 0 2 186.136 2.251 10 30 AEEELN COc1cccc(/C(Cl)=N\O)c1 104476210 574000460 /nfs/dbraw/zinc/00/04/60/574000460.db2.gz DEXRYCNUFWKXHS-CSKARUKUSA-N 0 2 185.610 2.070 10 30 AEEELN C[C@@H]1CC(C=O)=C(O)c2ccccc21 167457031 673942922 /nfs/dbraw/zinc/94/29/22/673942922.db2.gz REHNHZKXYPXNGU-RKDXNWHRSA-N 0 2 188.226 2.192 10 30 AEEELN C[C@H]1CC(C=O)=C(O)c2ccccc21 167457352 673942936 /nfs/dbraw/zinc/94/29/36/673942936.db2.gz REHNHZKXYPXNGU-IUCAKERBSA-N 0 2 188.226 2.192 10 30 AEEELN C[C@@H]1CC(C=O)=C(O)c2ccccc21 167457248 673943007 /nfs/dbraw/zinc/94/30/07/673943007.db2.gz REHNHZKXYPXNGU-BDAKNGLRSA-N 0 2 188.226 2.192 10 30 AEEELN C[C@H]1CC(C=O)=C(O)c2ccccc21 167457144 673943222 /nfs/dbraw/zinc/94/32/22/673943222.db2.gz REHNHZKXYPXNGU-DTWKUNHWSA-N 0 2 188.226 2.192 10 30 AEEELN CC#Cc1cc(O)c(C(C)=O)s1 13306672 571741778 /nfs/dbraw/zinc/74/17/78/571741778.db2.gz RVRBIQRMKLACPG-UHFFFAOYSA-N 0 2 180.228 2.028 10 30 AEEELN N#Cc1ccc(O)c(-c2ccccn2)c1 13283727 571742568 /nfs/dbraw/zinc/74/25/68/571742568.db2.gz GHHZZEFFMURKRJ-UHFFFAOYSA-N 0 2 196.209 2.326 10 30 AEEELN CCc1ccc(C(O)=CC=O)s1 104362314 571792817 /nfs/dbraw/zinc/79/28/17/571792817.db2.gz OFWRQSLJKABNMO-UHFFFAOYSA-N 0 2 182.244 2.082 10 30 AEEELN O=C1CCCC(=O)C1c1ccco1 38865477 571859070 /nfs/dbraw/zinc/85/90/70/571859070.db2.gz PWLMPRSUQKGENF-UHFFFAOYSA-N 0 2 178.187 2.302 10 30 AEEELN O=CCC(=O)c1cc(Cl)ccc1O 138942217 571861231 /nfs/dbraw/zinc/86/12/31/571861231.db2.gz OHWNMFWZIPBYAV-ONEGZZNKSA-N 0 2 198.605 2.300 10 30 AEEELN O=C(C=CO)c1cc(Cl)ccc1O 138942217 571861233 /nfs/dbraw/zinc/86/12/33/571861233.db2.gz OHWNMFWZIPBYAV-ONEGZZNKSA-N 0 2 198.605 2.300 10 30 AEEELN CC1(C)CC(O)=CC(=S)S1 196138648 571871792 /nfs/dbraw/zinc/87/17/92/571871792.db2.gz ZJCZDBCKWIJOAI-UHFFFAOYSA-N 0 2 174.290 2.242 10 30 AEEELN CC1(C)CC(=O)C=C(S)S1 196138648 571871799 /nfs/dbraw/zinc/87/17/99/571871799.db2.gz ZJCZDBCKWIJOAI-UHFFFAOYSA-N 0 2 174.290 2.242 10 30 AEEELN Cc1cccc(C(O)=CC=O)c1 212005980 571904893 /nfs/dbraw/zinc/90/48/93/571904893.db2.gz QSGNGHIMBWROCQ-WAYWQWQTSA-N 0 2 162.188 2.249 10 30 AEEELN C[C@H](C#N)c1cc(S)ccc1O 687757977 571956610 /nfs/dbraw/zinc/95/66/10/571956610.db2.gz GQMNOVGUIDVWIK-ZCFIWIBFSA-N 0 2 179.244 2.308 10 30 AEEELN C[C@@H](C#N)c1cc(S)ccc1O 687757976 571956987 /nfs/dbraw/zinc/95/69/87/571956987.db2.gz GQMNOVGUIDVWIK-LURJTMIESA-N 0 2 179.244 2.308 10 30 AEEELN N#Cc1[nH]c(-c2ccco2)nc1Cl 219422112 571981927 /nfs/dbraw/zinc/98/19/27/571981927.db2.gz CGRXSBUHLBAITJ-UHFFFAOYSA-N 0 2 193.593 2.195 10 30 AEEELN N#Cc1nc(-c2ccco2)[nH]c1Cl 219422112 571981929 /nfs/dbraw/zinc/98/19/29/571981929.db2.gz CGRXSBUHLBAITJ-UHFFFAOYSA-N 0 2 193.593 2.195 10 30 AEEELN O/N=C(\Cl)c1ccc(F)cc1F 34370925 572077113 /nfs/dbraw/zinc/07/71/13/572077113.db2.gz MUKGOZONOWEIJV-XFFZJAGNSA-N 0 2 191.564 2.339 10 30 AEEELN SCCNc1ccccc1S 34743428 572109172 /nfs/dbraw/zinc/10/91/72/572109172.db2.gz UBYNDADTJBYLRI-UHFFFAOYSA-N 0 2 185.317 2.317 10 30 AEEELN C[C@@H]1C(C=O)=C(O)c2ccccc21 222264831 572236254 /nfs/dbraw/zinc/23/62/54/572236254.db2.gz PJODDVBKKNTEGF-FSEMZKDTSA-N 0 2 174.199 2.428 10 30 AEEELN CCC/C=[NH+]/[C@@H](CC(C)C)C(=O)[O-] 238218947 572348831 /nfs/dbraw/zinc/34/88/31/572348831.db2.gz APCFTFKZHOVZED-CAXXOGMASA-N 0 2 185.267 2.357 10 30 AEEELN CCC/C=[NH+]/[C@H](CC(C)C)C(=O)[O-] 238219228 572350129 /nfs/dbraw/zinc/35/01/29/572350129.db2.gz APCFTFKZHOVZED-VKRGWIQLSA-N 0 2 185.267 2.357 10 30 AEEELN CCC[C@H](C#N)C(=O)[C@@]1(C)CCCO1 87230229 572408030 /nfs/dbraw/zinc/40/80/30/572408030.db2.gz ACWVONMOQHCCNT-MWLCHTKSSA-N 0 2 195.262 2.064 10 30 AEEELN CCC[C@@H](C#N)C(=O)[C@@]1(C)CCCO1 87230228 572410136 /nfs/dbraw/zinc/41/01/36/572410136.db2.gz ACWVONMOQHCCNT-GXSJLCMTSA-N 0 2 195.262 2.064 10 30 AEEELN CCC[C@@H](C#N)C(=O)[C@]1(C)CCCO1 87230226 572410331 /nfs/dbraw/zinc/41/03/31/572410331.db2.gz ACWVONMOQHCCNT-ONGXEEELSA-N 0 2 195.262 2.064 10 30 AEEELN CCC[C@H](C#N)C(=O)[C@]1(C)CCCO1 87230227 572411725 /nfs/dbraw/zinc/41/17/25/572411725.db2.gz ACWVONMOQHCCNT-KOLCDFICSA-N 0 2 195.262 2.064 10 30 AEEELN CC=NOc1cccc(Cl)c1O 713319152 572578857 /nfs/dbraw/zinc/57/88/57/572578857.db2.gz SDWYYXFQNZZSRP-UHFFFAOYSA-N 0 2 185.610 2.430 10 30 AEEELN CC(=NO)C(=O)c1ccc(Cl)cc1 254398605 572724921 /nfs/dbraw/zinc/72/49/21/572724921.db2.gz OGDUXQIKSLKHFR-UHFFFAOYSA-N 0 2 197.621 2.373 10 30 AEEELN CCC(=NO)C(=O)c1ccc(F)cc1 254487927 572738905 /nfs/dbraw/zinc/73/89/05/572738905.db2.gz VPDXNRAIKYYDHR-UHFFFAOYSA-N 0 2 195.193 2.249 10 30 AEEELN COc1cc(Cl)ccc1C=NO 254865170 572746561 /nfs/dbraw/zinc/74/65/61/572746561.db2.gz XEBQIYNTXZCUCV-UHFFFAOYSA-N 0 2 185.610 2.157 10 30 AEEELN CCCCCC(=O)/C(CC)=N\O 307910046 572754746 /nfs/dbraw/zinc/75/47/46/572754746.db2.gz XWWXXNMKCMAEDO-NTMALXAHSA-N 0 2 171.240 2.376 10 30 AEEELN C[C@H](CC(C)(C)C)/C(C=O)=N\O 307915313 572765015 /nfs/dbraw/zinc/76/50/15/572765015.db2.gz XTICXKUZRHNLEZ-JAGWFPCYSA-N 0 2 171.240 2.088 10 30 AEEELN C[C@@H](CC(C)(C)C)/C(C=O)=N\O 307915314 572766868 /nfs/dbraw/zinc/76/68/68/572766868.db2.gz XTICXKUZRHNLEZ-SGXDDJEGSA-N 0 2 171.240 2.088 10 30 AEEELN CC#CCOc1ccc(S)cc1 141543635 572772717 /nfs/dbraw/zinc/77/27/17/572772717.db2.gz XHZOTHOAUAQMMH-UHFFFAOYSA-N 0 2 178.256 2.377 10 30 AEEELN Cc1ccc(C#N)c(O)c1Cl 75085350 572808771 /nfs/dbraw/zinc/80/87/71/572808771.db2.gz KTVRKRREPAWLCM-UHFFFAOYSA-N 0 2 167.595 2.226 10 30 AEEELN CCCC[N@@H+](C)C(C)(C)C#N 71495562 572831664 /nfs/dbraw/zinc/83/16/64/572831664.db2.gz XHBIJVCDKDMZII-UHFFFAOYSA-N 0 2 154.257 2.020 10 30 AEEELN CCCC[N@@H+](C)[C@@H](C#N)C(C)C 71496367 572831479 /nfs/dbraw/zinc/83/14/79/572831479.db2.gz DIKIKTGILYLCBT-JTQLQIEISA-N 0 2 168.284 2.266 10 30 AEEELN CCC(C=O)=C(O)c1ccccc1 75566534 572866130 /nfs/dbraw/zinc/86/61/30/572866130.db2.gz MBDKAMJVXMNMQH-VIFPVBQESA-N 0 2 176.215 2.094 10 30 AEEELN N#Cc1cccc(-c2ccccn2)c1O 75599064 572881961 /nfs/dbraw/zinc/88/19/61/572881961.db2.gz KGHVMAZZYWWDDB-UHFFFAOYSA-N 0 2 196.209 2.326 10 30 AEEELN O=CCC(=O)c1cc(F)cc(F)c1 123447731 573021087 /nfs/dbraw/zinc/02/10/87/573021087.db2.gz WBIKNNWWFDCQAZ-OWOJBTEDSA-N 0 2 184.141 2.219 10 30 AEEELN O=C(C=CO)c1cc(F)cc(F)c1 123447731 573021093 /nfs/dbraw/zinc/02/10/93/573021093.db2.gz WBIKNNWWFDCQAZ-OWOJBTEDSA-N 0 2 184.141 2.219 10 30 AEEELN CCc1ccc(S)cc1C#N 238289542 573141414 /nfs/dbraw/zinc/14/14/14/573141414.db2.gz RJXXXPVLWVNLPJ-UHFFFAOYSA-N 0 2 163.245 2.409 10 30 AEEELN CCc1c(S)cccc1C#N 238306340 573187452 /nfs/dbraw/zinc/18/74/52/573187452.db2.gz ALOOZRUPXOIENN-UHFFFAOYSA-N 0 2 163.245 2.409 10 30 AEEELN Cc1c(F)cc(Cl)c(O)c1C#N 257998898 573297328 /nfs/dbraw/zinc/29/73/28/573297328.db2.gz GFFIORPGEOXPAH-UHFFFAOYSA-N 0 2 185.585 2.365 10 30 AEEELN CC(C=O)C(F)(F)C(F)(F)F 117042943 573311128 /nfs/dbraw/zinc/31/11/28/573311128.db2.gz DKHFPSFEJWWBMM-VKHMYHEASA-N 0 2 176.084 2.019 10 30 AEEELN C[C@@H](C=O)C(F)(F)C(F)(F)F 117042943 573311141 /nfs/dbraw/zinc/31/11/41/573311141.db2.gz DKHFPSFEJWWBMM-VKHMYHEASA-N 0 2 176.084 2.019 10 30 AEEELN N#Cc1cc(N)c2c(O)csc2c1 306916761 573318224 /nfs/dbraw/zinc/31/82/24/573318224.db2.gz XYWJIEWESCCEJN-UHFFFAOYSA-N 0 2 190.227 2.061 10 30 AEEELN CSc1scc(O)c1C#N 238367608 573355085 /nfs/dbraw/zinc/35/50/85/573355085.db2.gz JJDIJPGGIGGCEG-UHFFFAOYSA-N 0 2 171.246 2.047 10 30 AEEELN CC(C=O)=C(O)c1cccc(C)c1 238376931 573387088 /nfs/dbraw/zinc/38/70/88/573387088.db2.gz VXANZRZHMKZHAM-VIFPVBQESA-N 0 2 176.215 2.013 10 30 AEEELN CCOc1ccccc1C(O)=CC=O 138038526 573439873 /nfs/dbraw/zinc/43/98/73/573439873.db2.gz ISAFJSZJALCKQY-FPLPWBNLSA-N 0 2 192.214 2.340 10 30 AEEELN O=C(C=CO)c1ccc(F)c(F)c1 138644717 573462683 /nfs/dbraw/zinc/46/26/83/573462683.db2.gz KEPJQBAYPQNJEY-ARJAWSKDSA-N 0 2 184.141 2.219 10 30 AEEELN N#CC1C(=O)Sc2cc(N)ccc21 306645560 573538836 /nfs/dbraw/zinc/53/88/36/573538836.db2.gz FCXXISCTDLPQRA-UHFFFAOYSA-N 0 2 190.227 2.061 10 30 AEEELN CC(C=O)=C(O)c1cccc(C)c1 238440088 573563145 /nfs/dbraw/zinc/56/31/45/573563145.db2.gz VXANZRZHMKZHAM-SECBINFHSA-N 0 2 176.215 2.013 10 30 AEEELN CCCc1[nH+]c(CS)[nH]c1C 258831612 573645483 /nfs/dbraw/zinc/64/54/83/573645483.db2.gz ZRBNMPBEBDGPPG-UHFFFAOYSA-N 0 2 170.281 2.100 10 30 AEEELN CCCc1[nH]c(CS)[nH+]c1C 258831612 573645486 /nfs/dbraw/zinc/64/54/86/573645486.db2.gz ZRBNMPBEBDGPPG-UHFFFAOYSA-N 0 2 170.281 2.100 10 30 AEEELN Cc1ccc(CC#N)c(S)c1 238463589 573645701 /nfs/dbraw/zinc/64/57/01/573645701.db2.gz IILHNEIGRWQYNX-UHFFFAOYSA-N 0 2 163.245 2.350 10 30 AEEELN N#Cc1cc(N)cc2scc(O)c12 307115427 573651006 /nfs/dbraw/zinc/65/10/06/573651006.db2.gz UGZUDFNWCVFEHO-UHFFFAOYSA-N 0 2 190.227 2.061 10 30 AEEELN N#Cc1c(F)ccc(Cl)c1O 258080499 573677643 /nfs/dbraw/zinc/67/76/43/573677643.db2.gz VPXLTOCVYXXZJU-UHFFFAOYSA-N 0 2 171.558 2.056 10 30 AEEELN Nc1ccc(CCS)cc1S 259547325 573672201 /nfs/dbraw/zinc/67/22/01/573672201.db2.gz RJNRPKOZZFLJBF-UHFFFAOYSA-N 0 2 185.317 2.030 10 30 AEEELN Cc1ccc(S)c(CC#N)c1 238470853 573683996 /nfs/dbraw/zinc/68/39/96/573683996.db2.gz NACBGONVROBWCE-UHFFFAOYSA-N 0 2 163.245 2.350 10 30 AEEELN N#CC1C(=O)Sc2c(N)cccc21 306693836 573728660 /nfs/dbraw/zinc/72/86/60/573728660.db2.gz UFRVDMVDAIQPPF-UHFFFAOYSA-N 0 2 190.227 2.061 10 30 AEEELN CC(C)(C#N)c1cc(S)ccc1O 238097568 573758565 /nfs/dbraw/zinc/75/85/65/573758565.db2.gz OHGIRWJXUREORU-UHFFFAOYSA-N 0 2 193.271 2.482 10 30 AEEELN CC(C)(C#N)c1cccc(S)c1O 238101510 573776188 /nfs/dbraw/zinc/77/61/88/573776188.db2.gz TWHHCUUMRBPRCR-UHFFFAOYSA-N 0 2 193.271 2.482 10 30 AEEELN CC(C)=C1C2=CC[C@H]1C(=O)C=C2O 100273906 573790643 /nfs/dbraw/zinc/79/06/43/573790643.db2.gz CNHVSOTUBADWEW-YUMQZZPRSA-N 0 2 176.215 2.150 10 30 AEEELN N#Cc1cc(N)cc2c(O)csc12 306922956 573817821 /nfs/dbraw/zinc/81/78/21/573817821.db2.gz XSRQKFUGSPNVCM-UHFFFAOYSA-N 0 2 190.227 2.061 10 30 AEEELN Cc1cc(C#N)c(F)c(O)c1Cl 258155444 573853568 /nfs/dbraw/zinc/85/35/68/573853568.db2.gz UNTTZYGOTPMJFY-UHFFFAOYSA-N 0 2 185.585 2.365 10 30 AEEELN Cc1c(S)ccc(C#N)c1C 238539468 573853783 /nfs/dbraw/zinc/85/37/83/573853783.db2.gz GBJHXKSPYZGWDV-UHFFFAOYSA-N 0 2 163.245 2.464 10 30 AEEELN Cc1ccc(C#N)c(S)c1C 238542405 573855674 /nfs/dbraw/zinc/85/56/74/573855674.db2.gz VYDJOLXFLGSWHE-UHFFFAOYSA-N 0 2 163.245 2.464 10 30 AEEELN CC(C)=Nc1cc(C#N)ccc1O 238179287 573886920 /nfs/dbraw/zinc/88/69/20/573886920.db2.gz WKGPDWANFLWBAT-UHFFFAOYSA-N 0 2 174.203 2.376 10 30 AEEELN N#Cc1cc(O)c2c(O)csc2c1 307128890 573892202 /nfs/dbraw/zinc/89/22/02/573892202.db2.gz PKOBDCPDLCEAGS-UHFFFAOYSA-N 0 2 191.211 2.184 10 30 AEEELN N#Cc1cc2c(cc1N)SCC2=O 306803352 573917483 /nfs/dbraw/zinc/91/74/83/573917483.db2.gz AHGQQRDQODWDHF-UHFFFAOYSA-N 0 2 190.227 2.061 10 30 AEEELN O=C(C=CO)c1ccc(F)c(F)c1 110898718 573982627 /nfs/dbraw/zinc/98/26/27/573982627.db2.gz KEPJQBAYPQNJEY-ONEGZZNKSA-N 0 2 184.141 2.219 10 30 AEEELN COc1ccc(C)cc1C(O)=CC=O 110898693 573982811 /nfs/dbraw/zinc/98/28/11/573982811.db2.gz XLOYXHOLKHAAFM-AATRIKPKSA-N 0 2 192.214 2.258 10 30 AEEELN N#Cc1csc2c(O)cc(O)cc12 306951320 574036158 /nfs/dbraw/zinc/03/61/58/574036158.db2.gz CGIHWBFHIKZUHS-UHFFFAOYSA-N 0 2 191.211 2.184 10 30 AEEELN Cc1[nH]c(-c2ccco2)c(C#N)c1O 259297090 574042686 /nfs/dbraw/zinc/04/26/86/574042686.db2.gz BLCMDZSWTRYUHZ-UHFFFAOYSA-N 0 2 188.186 2.160 10 30 AEEELN CC(C=O)=C(O)c1ccccc1 5282352 166050609 /nfs/dbraw/zinc/05/06/09/166050609.db2.gz LTJUVCDBSMJYJF-BQYQJAHWSA-N 0 2 162.188 2.331 10 30 AEEELN C=C(C)Cc1cccc([N+](=O)[O-])c1O 31308878 166127443 /nfs/dbraw/zinc/12/74/43/166127443.db2.gz MBISKJZSPFHJSO-UHFFFAOYSA-N 0 2 193.202 2.419 10 30 AEEELN C=CCc1c(C)ccc([N+](=O)[O-])c1O 34092111 166207222 /nfs/dbraw/zinc/20/72/22/166207222.db2.gz KYYGFZNFUJIJPP-UHFFFAOYSA-N 0 2 193.202 2.337 10 30 AEEELN C=CCc1cccc([N+](=O)[O-])c1O 66117524 166208482 /nfs/dbraw/zinc/20/84/82/166208482.db2.gz KVNAARREQORWCW-UHFFFAOYSA-N 0 2 179.175 2.029 10 30 AEEELN CC#CCc1cc2ccccc2c(=O)o1 13152592 166228810 /nfs/dbraw/zinc/22/88/10/166228810.db2.gz KUJLPCYCQICVRM-UHFFFAOYSA-N 0 2 198.221 2.359 10 30 biogenic,in-vitro AEEELN COc1ccccc1/C(Cl)=N\O 100411728 168276839 /nfs/dbraw/zinc/27/68/39/168276839.db2.gz KVDMQNUSKPRBGU-CSKARUKUSA-N 0 2 185.610 2.070 10 30 AEEELN CSc1ccc(C(O)=CC=O)cc1 101835635 168311163 /nfs/dbraw/zinc/31/11/63/168311163.db2.gz BTQPKZGLSORMOB-UHFFFAOYSA-N 0 2 194.255 2.180 10 30 AEEELN N#Cc1cc(O)c(Cl)cc1F 75926730 169118000 /nfs/dbraw/zinc/11/80/00/169118000.db2.gz JEUZCLDHDGWHGU-UHFFFAOYSA-N 0 2 171.558 2.056 10 30 AEEELN N#Cc1ccc(O)c2sccc12 82399089 169122650 /nfs/dbraw/zinc/12/26/50/169122650.db2.gz GEOLPKIQVPKQRO-UHFFFAOYSA-N 0 2 175.212 2.479 10 30 AEEELN N#Cc1ccc(O)c2occc12 39136372 169122979 /nfs/dbraw/zinc/12/29/79/169122979.db2.gz IHEPXSKQOUHQKN-UHFFFAOYSA-N 0 2 159.144 2.010 10 30 AEEELN O/N=C\c1ccccc1OC(F)F 100237497 169315209 /nfs/dbraw/zinc/31/52/09/169315209.db2.gz IUOZSTLMTBFGGX-WZUFQYTHSA-N 0 2 187.145 2.096 10 30 AEEELN O=CC1=C(O)c2ccccc2SC1 145992854 169364459 /nfs/dbraw/zinc/36/44/59/169364459.db2.gz KFDNNFYVQAERPW-ALCCZGGFSA-N 0 2 192.239 2.417 10 30 AEEELN O=CC1=C(O)c2ccccc2CC1 137365088 169364561 /nfs/dbraw/zinc/36/45/61/169364561.db2.gz NTRQACIKHXYOAI-CLFYSBASSA-N 0 2 174.199 2.257 10 30 AEEELN O=CC1=C(O)c2ccccc2CC1 103525060 169365074 /nfs/dbraw/zinc/36/50/74/169365074.db2.gz NTRQACIKHXYOAI-VQHVLOKHSA-N 0 2 174.199 2.257 10 30 AEEELN O=CC1=C(O)c2ccsc2CC1 139267435 169365280 /nfs/dbraw/zinc/36/52/80/169365280.db2.gz NHSJDWXBEAAPQT-WAYWQWQTSA-N 0 2 180.228 2.319 10 30 AEEELN N#C/C(=N/O)c1ccccc1Cl 115189 170991475 /nfs/dbraw/zinc/99/14/75/170991475.db2.gz IUROYCYHNOGWHM-FLIBITNWSA-N 0 2 180.594 2.042 10 30 AEEELN O/N=C(/Cl)c1ccccc1F 4105142 171010812 /nfs/dbraw/zinc/01/08/12/171010812.db2.gz RYFCDAXBGQWNIC-JXMROGBWSA-N 0 2 173.574 2.200 10 30 AEEELN O/N=C(/Cl)c1cccc(F)c1 101151993 171145661 /nfs/dbraw/zinc/14/56/61/171145661.db2.gz CQEGJGFPGPNQNG-JXMROGBWSA-N 0 2 173.574 2.200 10 30 in-vitro AEEELN N#CC(=NO)c1ccccc1Cl 254846055 171187621 /nfs/dbraw/zinc/18/76/21/171187621.db2.gz IUROYCYHNOGWHM-UHFFFAOYSA-N 0 2 180.594 2.042 10 30 AEEELN C=C(C)C#Cc1cc(C=O)ccc1O 897500 171215139 /nfs/dbraw/zinc/21/51/39/171215139.db2.gz SFCYVTIQMNZUCZ-UHFFFAOYSA-N 0 2 186.210 2.132 10 30 in-vitro AEEELN COc1ccccc1C(Cl)=NO 256081338 171220507 /nfs/dbraw/zinc/22/05/07/171220507.db2.gz KVDMQNUSKPRBGU-UHFFFAOYSA-N 0 2 185.610 2.070 10 30 AEEELN N#C/C(=N\O)c1ccccc1Cl 100337422 343715671 /nfs/dbraw/zinc/71/56/71/343715671.db2.gz IUROYCYHNOGWHM-DHZHZOJOSA-N 0 2 180.594 2.042 10 30 AEEELN Cc1ccccc1C(=O)CC(C#N)C#N 113286756 343758182 /nfs/dbraw/zinc/75/81/82/343758182.db2.gz QENOLDHZWVGAGN-UHFFFAOYSA-N 0 2 198.225 2.231 10 30 AEEELN Cc1ccc2c(c1)C(O)=C(C=O)C2 129383614 343849334 /nfs/dbraw/zinc/84/93/34/343849334.db2.gz NFKSKMKGPINAOS-TWGQIWQCSA-N 0 2 174.199 2.176 10 30 AEEELN CC1(C)CC(=O)C=C(S)C1 140188205 343998308 /nfs/dbraw/zinc/99/83/08/343998308.db2.gz LBEMJNQSXJQWTG-UHFFFAOYSA-N 0 2 156.250 2.189 10 30 AEEELN N#Cc1ccc(/C(Cl)=N/O)cc1F 144031239 344023912 /nfs/dbraw/zinc/02/39/12/344023912.db2.gz DJKNAKSUFANFCN-WQLSENKSSA-N 0 2 198.584 2.072 10 30 AEEELN Cc1ccsc1C(O)=CC=O 216510573 344398045 /nfs/dbraw/zinc/39/80/45/344398045.db2.gz YJYBJDCSIIOQOX-RQOWECAXSA-N 0 2 168.217 2.311 10 30 AEEELN C[C@@H]1C(C=O)=C(O)c2ccccc21 222264787 344450602 /nfs/dbraw/zinc/45/06/02/344450602.db2.gz PJODDVBKKNTEGF-LOBLAWFCSA-N 0 2 174.199 2.428 10 30 AEEELN C[C@H]1C(C=O)=C(O)c2ccccc21 222264682 344450728 /nfs/dbraw/zinc/45/07/28/344450728.db2.gz PJODDVBKKNTEGF-LWYMYGMPSA-N 0 2 174.199 2.428 10 30 AEEELN Cc1cc(C)c(C#N)c(S)c1 223854627 344463725 /nfs/dbraw/zinc/46/37/25/344463725.db2.gz QXWBAKRBCRMCKR-UHFFFAOYSA-N 0 2 163.245 2.464 10 30 AEEELN N#Cc1cc(/C(Cl)=N\O)ccc1F 236386706 344783936 /nfs/dbraw/zinc/78/39/36/344783936.db2.gz KOGPGTLVPBNIHN-XYOKQWHBSA-N 0 2 198.584 2.072 10 30 AEEELN O=C(C=CO)c1cccc(F)c1F 236386353 344784046 /nfs/dbraw/zinc/78/40/46/344784046.db2.gz IYKSDRWKZOFKJR-SNAWJCMRSA-N 0 2 184.141 2.219 10 30 AEEELN Cc1cc(C#N)cc(S)c1C 238479763 344808716 /nfs/dbraw/zinc/80/87/16/344808716.db2.gz UPWDWMNYIRJZDU-UHFFFAOYSA-N 0 2 163.245 2.464 10 30 AEEELN N#Cc1ccc(F)c(Cl)c1O 238718938 344821608 /nfs/dbraw/zinc/82/16/08/344821608.db2.gz CXDHYPRWIYVUGZ-UHFFFAOYSA-N 0 2 171.558 2.056 10 30 AEEELN CC(C=O)=C(O)c1ccsc1 306546193 345420378 /nfs/dbraw/zinc/42/03/78/345420378.db2.gz BKGYAXFUESWSQY-XQRVVYSFSA-N 0 2 168.217 2.393 10 30 AEEELN CC(=O)CC(=O)c1ccccc1O 306754515 345592882 /nfs/dbraw/zinc/59/28/82/345592882.db2.gz NXBNQFDLCYYLHC-SREVYHEPSA-N 0 2 178.187 2.037 10 30 AEEELN Cc1cc(C(O)=CC=O)cs1 307008990 345749601 /nfs/dbraw/zinc/74/96/01/345749601.db2.gz HMBLFDLRNHYOTE-NSCUHMNNSA-N 0 2 168.217 2.311 10 30 AEEELN CC(=N\O)/C(=N/O)c1ccc(C)cc1 584606994 346723247 /nfs/dbraw/zinc/72/32/47/346723247.db2.gz FSTLEKLCLHRZCK-GWPDKMJPSA-N 0 2 192.218 2.023 10 30 AEEELN C=C(C)CN1N=C(CCCC)CC1=O 634603807 347419563 /nfs/dbraw/zinc/41/95/63/347419563.db2.gz KYFPMUIPLUIGDM-UHFFFAOYSA-N 0 2 194.278 2.341 10 30 AEEELN COCc1cc(C#N)cc(Cl)c1O 575602607 352866002 /nfs/dbraw/zinc/86/60/02/352866002.db2.gz QRFFTRFUQLPKOK-UHFFFAOYSA-N 0 2 197.621 2.064 10 30 AEEELN O=C(C=C=S)c1ccccc1 222885540 573199557 /nfs/dbraw/zinc/19/95/57/573199557.db2.gz BBUBSYLCUQYLDW-UHFFFAOYSA-N 0 2 162.213 2.024 10 30 AEEELN O=CCC(=O)c1ccc(Cl)cc1O 223921986 573203169 /nfs/dbraw/zinc/20/31/69/573203169.db2.gz NYJAFUTUAFQSHD-ARJAWSKDSA-N 0 2 198.605 2.300 10 30 AEEELN O=C(C=CO)c1ccc(Cl)cc1O 223921986 573203174 /nfs/dbraw/zinc/20/31/74/573203174.db2.gz NYJAFUTUAFQSHD-ARJAWSKDSA-N 0 2 198.605 2.300 10 30 AEEELN Nc1ccc(CCCS)cc1S 259078840 573302671 /nfs/dbraw/zinc/30/26/71/573302671.db2.gz CNBGRYUJFBDRCR-UHFFFAOYSA-N 0 2 199.344 2.420 10 30 AEEELN CC(C=O)C(F)(F)C(F)(F)F 117042947 573313259 /nfs/dbraw/zinc/31/32/59/573313259.db2.gz DKHFPSFEJWWBMM-GSVOUGTGSA-N 0 2 176.084 2.019 10 30 AEEELN C[C@H](C=O)C(F)(F)C(F)(F)F 117042947 573313264 /nfs/dbraw/zinc/31/32/64/573313264.db2.gz DKHFPSFEJWWBMM-GSVOUGTGSA-N 0 2 176.084 2.019 10 30 AEEELN CCc1cc(S)cc(C#N)c1 238342565 573325824 /nfs/dbraw/zinc/32/58/24/573325824.db2.gz BDNJZVQDOZYRMK-UHFFFAOYSA-N 0 2 163.245 2.409 10 30 AEEELN Cc1ccc(C(O)=CC=O)s1 108300076 573744575 /nfs/dbraw/zinc/74/45/75/573744575.db2.gz JLESNQVUTWEXKV-SNAWJCMRSA-N 0 2 168.217 2.311 10 30 AEEELN N#Cc1c(O)c(F)cc(Cl)c1F 258136074 573806986 /nfs/dbraw/zinc/80/69/86/573806986.db2.gz RVXFYHXGHLUTNR-UHFFFAOYSA-N 0 2 189.548 2.195 10 30 AEEELN Cc1cc(C(O)=CC=O)ccc1Cl 104450822 573984522 /nfs/dbraw/zinc/98/45/22/573984522.db2.gz PIAIGIMSXQOSDS-UHFFFAOYSA-N 0 2 196.633 2.420 10 30 AEEELN O=C(C=CO)c1ccc(F)cc1F 110898656 573984987 /nfs/dbraw/zinc/98/49/87/573984987.db2.gz RJTNWFVZRRWUPJ-ONEGZZNKSA-N 0 2 184.141 2.219 10 30 AEEELN O=CCC(=O)c1ccc(F)cc1F 110898656 573984989 /nfs/dbraw/zinc/98/49/89/573984989.db2.gz RJTNWFVZRRWUPJ-ONEGZZNKSA-N 0 2 184.141 2.219 10 30 AEEELN O=CC=C(O)c1ccsc1 110898895 573985614 /nfs/dbraw/zinc/98/56/14/573985614.db2.gz ASVDLUFBCNHTBG-HNQUOIGGSA-N 0 2 154.190 2.003 10 30 AEEELN Cc1cc(C(O)=CC=O)cc(C)c1F 104465316 573990866 /nfs/dbraw/zinc/99/08/66/573990866.db2.gz KHLFSPDCWJMKKL-UHFFFAOYSA-N 0 2 194.205 2.214 10 30 AEEELN N#C[C@H](c1ccncc1)C(F)(F)F 87618238 573991194 /nfs/dbraw/zinc/99/11/94/573991194.db2.gz SSZDFONQAPBGAC-SSDOTTSWSA-N 0 2 186.136 2.251 10 30 AEEELN N#CC(c1ccncc1)C(F)(F)F 87618238 573991199 /nfs/dbraw/zinc/99/11/99/573991199.db2.gz SSZDFONQAPBGAC-SSDOTTSWSA-N 0 2 186.136 2.251 10 30 AEEELN