smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2ccc(C)s2)s1 ZINC000000389930 342936383 /nfs/dbraw/zinc/93/63/83/342936383.db2.gz DKHDQTBBXQMFPP-UHFFFAOYSA-N 0 0 194.324 4.093 50 0 AIAARN Clc1ccc2cc(Cl)ccc2c1 ZINC000000406200 169023910 /nfs/dbraw/zinc/02/39/10/169023910.db2.gz YCFUHBHONRJFHI-UHFFFAOYSA-N 0 0 197.064 4.147 50 0 AIAARN c1cc2ccc3ccsc3c2s1 ZINC000000480725 169474638 /nfs/dbraw/zinc/47/46/38/169474638.db2.gz CWJAUGSFNRQHAZ-UHFFFAOYSA-N 0 0 190.292 4.116 50 0 AIAARN Cc1cc(-c2csc(C)c2)cs1 ZINC000000480739 342939585 /nfs/dbraw/zinc/93/95/85/342939585.db2.gz BGFOQOAINPSCOG-UHFFFAOYSA-N 0 0 194.324 4.093 50 0 AIAARN Clc1ccc(-c2ccccc2)cc1 ZINC000000968249 169022314 /nfs/dbraw/zinc/02/23/14/169022314.db2.gz FPWNLURCHDRMHC-UHFFFAOYSA-N 0 0 188.657 4.007 50 0 in-vitro AIAARN CC(C)(C)c1ccc(C(C)(C)C)cc1 ZINC000000968669 166382946 /nfs/dbraw/zinc/38/29/46/166382946.db2.gz OOWNNCMFKFBNOF-UHFFFAOYSA-N 0 0 190.330 4.282 50 0 AIAARN Cc1cc(C2=CCCCC2)cs1 ZINC000000984446 342942865 /nfs/dbraw/zinc/94/28/65/342942865.db2.gz WKZKNVRENVHKQX-UHFFFAOYSA-N 0 0 178.300 4.014 50 0 AIAARN C/C(=C/c1ccccc1)c1ccccc1 ZINC000001000252 166049262 /nfs/dbraw/zinc/04/92/62/166049262.db2.gz OVZXISBUYCEVEV-SEYXRHQNSA-N 0 0 194.277 4.247 50 0 AIAARN CC=C(c1ccccc1)c1ccccc1 ZINC000001019824 342942728 /nfs/dbraw/zinc/94/27/28/342942728.db2.gz KYVBUUNCHXRYOS-UHFFFAOYSA-N 0 0 194.277 4.138 50 0 AIAARN CC=C=C1CCC(c2ccccc2)CC1 ZINC000001020176 342942527 /nfs/dbraw/zinc/94/25/27/342942527.db2.gz AHTVCNROYSOTGS-UHFFFAOYSA-N 0 0 198.309 4.446 50 0 AIAARN Cc1ccc(Oc2ccc(C)cc2)cc1 ZINC000001044396 342943220 /nfs/dbraw/zinc/94/32/20/342943220.db2.gz YWYHGNUFMPSTTR-UHFFFAOYSA-N 0 0 198.265 4.096 50 0 AIAARN c1cc2cc3ccccc3cc2s1 ZINC000001044398 351284081 /nfs/dbraw/zinc/28/40/81/351284081.db2.gz CYKIHIBNSFRKQP-UHFFFAOYSA-N 0 0 184.263 4.055 50 0 AIAARN Cc1cscc1C1CCCCC1 ZINC000001442955 168922753 /nfs/dbraw/zinc/92/27/53/168922753.db2.gz UBNBPEQRHOIIMO-UHFFFAOYSA-N 0 0 180.316 4.104 50 0 AIAARN c1ccc2c(c1)sc1ccccc12 ZINC000001482032 351286210 /nfs/dbraw/zinc/28/62/10/351286210.db2.gz IYYZUPMFVPLQIF-UHFFFAOYSA-N 0 0 184.263 4.055 50 0 in-man AIAARN c1ccc(-c2ccc(C3CC3)cc2)cc1 ZINC000001506386 351286206 /nfs/dbraw/zinc/28/62/06/351286206.db2.gz XXIZASFJSZDZDT-UHFFFAOYSA-N 0 0 194.277 4.231 50 0 AIAARN Clc1cccc2c(Cl)cccc12 ZINC000001512320 169025332 /nfs/dbraw/zinc/02/53/32/169025332.db2.gz ZBQZXTBAGBTUAD-UHFFFAOYSA-N 0 0 197.064 4.147 50 0 AIAARN Cc1cc(C(C)C)cc(C(C)C)c1 ZINC000001574341 582707321 /nfs/dbraw/zinc/70/73/21/582707321.db2.gz SOALUUXENHDLMW-UHFFFAOYSA-N 0 0 176.303 4.242 50 0 AIAARN Clc1ccc(Cl)c2ccccc12 ZINC000001575722 169022944 /nfs/dbraw/zinc/02/29/44/169022944.db2.gz JDPKCYMVSKDOGS-UHFFFAOYSA-N 0 0 197.064 4.147 50 0 AIAARN CC(C)=CCC/C(C)=C/CCC(C)=O ZINC000001599359 166238907 /nfs/dbraw/zinc/23/89/07/166238907.db2.gz HNZUNIKWNYHEJJ-FMIVXFBMSA-N 0 0 194.318 4.048 50 0 in-vitro,metabolite AIAARN C=Cc1ccc(Oc2ccccc2)cc1 ZINC000001605993 166223174 /nfs/dbraw/zinc/22/31/74/166223174.db2.gz UULPGUKSBAXNJN-UHFFFAOYSA-N 0 0 196.249 4.122 50 0 AIAARN Cc1ccc(/C=C/c2ccccc2)cc1 ZINC000001659997 342954853 /nfs/dbraw/zinc/95/48/53/342954853.db2.gz MDRVHDXASYPUCB-VAWYXSNFSA-N 0 0 194.277 4.165 50 0 AIAARN Clc1ccc(C2CCCCC2)cc1 ZINC000001672038 169023263 /nfs/dbraw/zinc/02/32/63/169023263.db2.gz WADPSZROEUFUKG-UHFFFAOYSA-N 0 0 194.705 4.388 50 0 AIAARN c1ccc(C2CCCCCC2)cc1 ZINC000001678364 171000137 /nfs/dbraw/zinc/00/01/37/171000137.db2.gz ZQFWLIVWPCXOQT-UHFFFAOYSA-N 0 0 174.287 4.124 50 0 AIAARN C1CCC(C2CCCCC2)CC1 ZINC000001689826 166087506 /nfs/dbraw/zinc/08/75/06/166087506.db2.gz WVIIMZNLDWSIRH-UHFFFAOYSA-N 0 0 166.308 4.147 50 0 biogenic,in-vitro AIAARN CCCCNc1cccc2ccccc21 ZINC000001693324 342959400 /nfs/dbraw/zinc/95/94/00/342959400.db2.gz XCKRQONUUHKYEH-UHFFFAOYSA-N 0 0 199.297 4.052 50 0 AIAARN Clc1ccccc1-c1ccccc1 ZINC000001694409 169024834 /nfs/dbraw/zinc/02/48/34/169024834.db2.gz LAXBNTIAOJWAOP-UHFFFAOYSA-N 0 0 188.657 4.007 50 0 in-vitro AIAARN CCCCCCOCCCCCC ZINC000001699898 342960361 /nfs/dbraw/zinc/96/03/61/342960361.db2.gz BPIUIOXAFBGMNB-UHFFFAOYSA-N 0 0 186.339 4.164 50 0 AIAARN C1CC[C@H]2C[C@H]3CCCC[C@H]3C[C@H]2C1 ZINC000001701495 166094066 /nfs/dbraw/zinc/09/40/66/166094066.db2.gz GVJFFQYXVOJXFI-LVEBTZEWSA-N 0 0 192.346 4.393 50 0 AIAARN CC(=O)CCC[C@@H](C)CCCC(C)C ZINC000001706898 166241150 /nfs/dbraw/zinc/24/11/50/166241150.db2.gz RBGLEUBCAJNCTR-LBPRGKRZSA-N 0 0 198.350 4.208 50 0 AIAARN CCCCCCC(=O)CCCCCC ZINC000001713852 171001417 /nfs/dbraw/zinc/00/14/17/171001417.db2.gz ULIAPOFMBCCSPE-UHFFFAOYSA-N 0 0 198.350 4.496 50 0 AIAARN Cc1ccc(C2=CCCCCC2)cc1 ZINC000001715787 342961624 /nfs/dbraw/zinc/96/16/24/342961624.db2.gz WOGQYKCPAYDULF-UHFFFAOYSA-N 0 0 186.298 4.343 50 0 AIAARN c1ccc(C2=CCCCCC2)cc1 ZINC000001715802 166071283 /nfs/dbraw/zinc/07/12/83/166071283.db2.gz JHHXUKFFAQKYGW-UHFFFAOYSA-N 0 0 172.271 4.034 50 0 AIAARN CC1(C)CCC(C)(C)c2ccccc21 ZINC000001758677 342963773 /nfs/dbraw/zinc/96/37/73/342963773.db2.gz CCQKWSZYTOCEIB-UHFFFAOYSA-N 0 0 188.314 4.036 50 0 AIAARN CC(C)(C)c1cccc(C(C)(C)C)c1 ZINC000001764611 166385453 /nfs/dbraw/zinc/38/54/53/166385453.db2.gz ILNDSSCEZZFNGE-UHFFFAOYSA-N 0 0 190.330 4.282 50 0 AIAARN C[C@H]1CCCCCCCCCCC1=O ZINC000001825278 168597204 /nfs/dbraw/zinc/59/72/04/168597204.db2.gz JJUNXABENLJLAY-LBPRGKRZSA-N 0 0 196.334 4.106 50 0 endogenous,in-man AIAARN Cc1ccc(Nc2ccc(C)cc2)cc1 ZINC000001845945 342964991 /nfs/dbraw/zinc/96/49/91/342964991.db2.gz RHPVVNRNAHRJOQ-UHFFFAOYSA-N 0 0 197.281 4.047 50 0 AIAARN CCC(c1ccccc1)c1ccccc1 ZINC000002004059 342966247 /nfs/dbraw/zinc/96/62/47/342966247.db2.gz BUZMJVBOGDBMGI-UHFFFAOYSA-N 0 0 196.293 4.229 50 0 AIAARN Cc1cccc2c3ccccc3sc21 ZINC000002010941 342966543 /nfs/dbraw/zinc/96/65/43/342966543.db2.gz NICUQYHIOMMFGV-UHFFFAOYSA-N 0 0 198.290 4.363 50 0 endogenous,in-man AIAARN CC(C)(c1ccccc1)c1ccccc1 ZINC000002019583 351301470 /nfs/dbraw/zinc/30/14/70/351301470.db2.gz MILSYCKGLDDVLM-UHFFFAOYSA-N 0 0 196.293 4.013 50 0 AIAARN CC(C)c1ccc(-c2ccccc2)cc1 ZINC000002029604 342967454 /nfs/dbraw/zinc/96/74/54/342967454.db2.gz KWSHGRJUSUJPQD-UHFFFAOYSA-N 0 0 196.293 4.477 50 0 AIAARN CC[C@H](C)c1cccc2ccccc21 ZINC000002037042 167634006 /nfs/dbraw/zinc/63/40/06/167634006.db2.gz NDLQGVXBUFZFIX-NSHDSACASA-N 0 0 184.282 4.353 50 0 AIAARN Clc1cccc(-c2ccccc2)c1 ZINC000002038946 169025748 /nfs/dbraw/zinc/02/57/48/169025748.db2.gz NMWSKOLWZZWHPL-UHFFFAOYSA-N 0 0 188.657 4.007 50 0 in-vitro AIAARN Clc1cccc2cccc(Cl)c12 ZINC000002038950 169024826 /nfs/dbraw/zinc/02/48/26/169024826.db2.gz ADRYPAGQXFMVFP-UHFFFAOYSA-N 0 0 197.064 4.147 50 0 AIAARN CCCCCSCCCCC ZINC000002040263 166870298 /nfs/dbraw/zinc/87/02/98/166870298.db2.gz JOZDADPMWLVEJK-UHFFFAOYSA-N 0 0 174.353 4.100 50 0 AIAARN C1CCC(PC2CCCCC2)CC1 ZINC000002040664 166086650 /nfs/dbraw/zinc/08/66/50/166086650.db2.gz HDULBKVLSJEMGN-UHFFFAOYSA-N 0 0 198.290 4.330 50 0 AIAARN CC(=O)CCC[C@H](C)CCCC(C)C ZINC000002042359 166241825 /nfs/dbraw/zinc/24/18/25/166241825.db2.gz RBGLEUBCAJNCTR-GFCCVEGCSA-N 0 0 198.350 4.208 50 0 AIAARN C1=CCC2=C(C1)CC1=C(CC=CC1)C2 ZINC000002140838 166076633 /nfs/dbraw/zinc/07/66/33/166076633.db2.gz LNRAWXJRDXDHJN-UHFFFAOYSA-N 0 0 184.282 4.073 50 0 AIAARN CCCc1ccc(-c2ccccc2)cc1 ZINC000002145696 167102981 /nfs/dbraw/zinc/10/29/81/167102981.db2.gz NAYIXKXYHOLMRC-UHFFFAOYSA-N 0 0 196.293 4.306 50 0 AIAARN CC(C)[C@@H]1CCC[C@@H](C(C)C)C1 ZINC000002162305 166584561 /nfs/dbraw/zinc/58/45/61/166584561.db2.gz WDTCMYUFBNCSKK-VXGBXAGGSA-N 0 0 168.324 4.105 50 0 AIAARN CC(C)[C@H]1CCC[C@H](C(C)C)C1 ZINC000002162307 166615196 /nfs/dbraw/zinc/61/51/96/166615196.db2.gz WDTCMYUFBNCSKK-RYUDHWBXSA-N 0 0 168.324 4.105 50 0 AIAARN CC(C)C1CCC(C(C)C)CC1 ZINC000002162310 166432013 /nfs/dbraw/zinc/43/20/13/166432013.db2.gz GMUJGUXGVJZHSK-UHFFFAOYSA-N 0 0 168.324 4.105 50 0 AIAARN CCCCCC1CCCCC1 ZINC000002162325 342969971 /nfs/dbraw/zinc/96/99/71/342969971.db2.gz HLTMUYBTNSVOFY-UHFFFAOYSA-N 0 0 154.297 4.147 50 0 AIAARN C1CCC(=C2CCCCC2)CC1 ZINC000002162351 166086250 /nfs/dbraw/zinc/08/62/50/166086250.db2.gz FJHVMZDLYBHASM-UHFFFAOYSA-N 0 0 164.292 4.211 50 0 AIAARN CCCCC[C@@H](C)CCC ZINC000002167285 166871597 /nfs/dbraw/zinc/87/15/97/166871597.db2.gz IALRSQMWHFKJJA-JTQLQIEISA-N 0 0 142.286 4.003 50 0 AIAARN CCCCC[C@H](C)CCC ZINC000002167287 166874407 /nfs/dbraw/zinc/87/44/07/166874407.db2.gz IALRSQMWHFKJJA-SNVBAGLBSA-N 0 0 142.286 4.003 50 0 biogenic,in-vitro AIAARN CCCCCC[C@@H](C)CC ZINC000002167292 342970446 /nfs/dbraw/zinc/97/04/46/342970446.db2.gz PLZDDPSCZHRBOY-JTQLQIEISA-N 0 0 142.286 4.003 50 0 biogenic,in-vitro AIAARN CCCCCC[C@H](C)CC ZINC000002167294 342970484 /nfs/dbraw/zinc/97/04/84/342970484.db2.gz PLZDDPSCZHRBOY-SNVBAGLBSA-N 0 0 142.286 4.003 50 0 AIAARN Cc1ccccc1Oc1ccccc1C ZINC000002168203 171161994 /nfs/dbraw/zinc/16/19/94/171161994.db2.gz CYXMOAZSOPXQOD-UHFFFAOYSA-N 0 0 198.265 4.096 50 0 AIAARN Cc1cc(C)c(CC(C)(C)C)cc1C ZINC000002172050 342970842 /nfs/dbraw/zinc/97/08/42/342970842.db2.gz OQQKZMVCVVOBPG-UHFFFAOYSA-N 0 0 190.330 4.200 50 0 AIAARN Cc1ccc(SCCC(C)C)cc1 ZINC000002173399 342970878 /nfs/dbraw/zinc/97/08/78/342970878.db2.gz SCWPKLOLCMTYRH-UHFFFAOYSA-N 0 0 194.343 4.133 50 0 AIAARN CCC/C=C/c1ccnc2ccccc12 ZINC000002173547 171163984 /nfs/dbraw/zinc/16/39/84/171163984.db2.gz SNCMWBIHQGXVLQ-QPJJXVBHSA-N 0 0 197.281 4.048 50 0 AIAARN CC1CCC(=Cc2ccccc2)CC1 ZINC000002173660 342970886 /nfs/dbraw/zinc/97/08/86/342970886.db2.gz LOZWRGASZYZXID-UHFFFAOYSA-N 0 0 186.298 4.280 50 0 AIAARN Cc1cc(C(C)(C)C)c(C)c(C)c1C ZINC000002173663 342970775 /nfs/dbraw/zinc/97/07/75/342970775.db2.gz FIXROPFPOORMGR-UHFFFAOYSA-N 0 0 190.330 4.218 50 0 AIAARN CCCCc1ccc(SCC)cc1 ZINC000002244207 166932723 /nfs/dbraw/zinc/93/27/23/166932723.db2.gz KJPCRLLXIOTRAN-UHFFFAOYSA-N 0 0 194.343 4.141 50 0 AIAARN Cc1cccc(Oc2cccc(C)c2)c1 ZINC000002381218 168870730 /nfs/dbraw/zinc/87/07/30/168870730.db2.gz FDLFMPKQBNPIER-UHFFFAOYSA-N 0 0 198.265 4.096 50 0 AIAARN Cc1ccsc1-c1sccc1C ZINC000002509829 342972979 /nfs/dbraw/zinc/97/29/79/342972979.db2.gz JZAXSONNGUOWCS-UHFFFAOYSA-N 0 0 194.324 4.093 50 0 AIAARN CCCC1C(C)=C(C)C(C)=C1C ZINC000002516995 342973828 /nfs/dbraw/zinc/97/38/28/342973828.db2.gz SQGUQDKNIMNMLY-UHFFFAOYSA-N 0 0 164.292 4.089 50 0 AIAARN Cc1ccc(Oc2cccc(C)c2)cc1 ZINC000002517089 342973712 /nfs/dbraw/zinc/97/37/12/342973712.db2.gz DBKWISXILXVKEW-UHFFFAOYSA-N 0 0 198.265 4.096 50 0 AIAARN Cc1cccc(Nc2cccc(C)c2)c1 ZINC000002522777 342974154 /nfs/dbraw/zinc/97/41/54/342974154.db2.gz CWVPIIWMONJVGG-UHFFFAOYSA-N 0 0 197.281 4.047 50 0 AIAARN CCCCC(C)(CC)CC ZINC000002564086 342977236 /nfs/dbraw/zinc/97/72/36/342977236.db2.gz HSOMNBKXPGCNBH-UHFFFAOYSA-N 0 0 142.286 4.003 50 0 AIAARN CCCCC(C)(C)CCC ZINC000002564087 342977303 /nfs/dbraw/zinc/97/73/03/342977303.db2.gz ZMEDGZAGMLTROM-UHFFFAOYSA-N 0 0 142.286 4.003 50 0 AIAARN CCCCC(C)CCCC ZINC000002564096 166845069 /nfs/dbraw/zinc/84/50/69/166845069.db2.gz TYSIILFJZXHVPU-UHFFFAOYSA-N 0 0 142.286 4.003 50 0 AIAARN CCCCCC(C)(C)CC ZINC000002564103 342977157 /nfs/dbraw/zinc/97/71/57/342977157.db2.gz DBULLUBYDONGLT-UHFFFAOYSA-N 0 0 142.286 4.003 50 0 AIAARN CCCCCCC(C)(C)C ZINC000002564110 342977274 /nfs/dbraw/zinc/97/72/74/342977274.db2.gz GPBUTTSWJNPYJL-UHFFFAOYSA-N 0 0 142.286 4.003 50 0 AIAARN Cc1ccc(C)c2cc(C)c(C)cc12 ZINC000002564204 342977264 /nfs/dbraw/zinc/97/72/64/342977264.db2.gz VPSPONOBLZCLIU-UHFFFAOYSA-N 0 0 184.282 4.073 50 0 AIAARN CC(C)(C)C1=C[C@@H](C(C)(C)C)C=C1 ZINC000002568341 166348424 /nfs/dbraw/zinc/34/84/24/166348424.db2.gz RADVPPBTEASJRZ-JTQLQIEISA-N 0 0 178.319 4.191 50 0 AIAARN CCCCCc1ccc(Cl)cc1 ZINC000002571854 342978072 /nfs/dbraw/zinc/97/80/72/342978072.db2.gz GPRIKJSAAYMDPC-UHFFFAOYSA-N 0 0 182.694 4.073 50 0 AIAARN CCCCc1ccc(CCCC)cc1 ZINC000002572827 171007838 /nfs/dbraw/zinc/00/78/38/171007838.db2.gz VGQOZYOOFXEGDA-UHFFFAOYSA-N 0 0 190.330 4.372 50 0 AIAARN Cc1cc(C(C)C)ccc1C(C)C ZINC000002600005 342979431 /nfs/dbraw/zinc/97/94/31/342979431.db2.gz BRXCOIOOGGCKPZ-UHFFFAOYSA-N 0 0 176.303 4.242 50 0 AIAARN CC(C)=C1CCCCCCC1 ZINC000002600051 171160694 /nfs/dbraw/zinc/16/06/94/171160694.db2.gz YJAGWWNYVGDQAH-UHFFFAOYSA-N 0 0 152.281 4.067 50 0 AIAARN c1ccc([C@@H]2C=CCCCCC2)cc1 ZINC000003075455 166077270 /nfs/dbraw/zinc/07/72/70/166077270.db2.gz YEUZDWLVCVNEAO-CYBMUJFWSA-N 0 0 186.298 4.291 50 0 AIAARN c1ccc([C@H]2C=CCCCCC2)cc1 ZINC000003075456 166079383 /nfs/dbraw/zinc/07/93/83/166079383.db2.gz YEUZDWLVCVNEAO-ZDUSSCGKSA-N 0 0 186.298 4.291 50 0 AIAARN CC(C)Cc1cccc(CC(C)C)c1 ZINC000003107396 342980816 /nfs/dbraw/zinc/98/08/16/342980816.db2.gz IKPHNQYHRPTJMZ-UHFFFAOYSA-N 0 0 190.330 4.084 50 0 AIAARN CCCc1cccc(-c2ccccc2)c1 ZINC000003107405 167105628 /nfs/dbraw/zinc/10/56/28/167105628.db2.gz RCUNAXHDZAPPSA-UHFFFAOYSA-N 0 0 196.293 4.306 50 0 AIAARN CCCCc1cccc(CCCC)c1 ZINC000003107433 342980537 /nfs/dbraw/zinc/98/05/37/342980537.db2.gz BLZIWBDUMUJHOE-UHFFFAOYSA-N 0 0 190.330 4.372 50 0 AIAARN Cc1c(C)c(C)c2ccccc2c1C ZINC000003122079 168707416 /nfs/dbraw/zinc/70/74/16/168707416.db2.gz ZDPJODSYNODADV-UHFFFAOYSA-N 0 0 184.282 4.073 50 0 AIAARN c1c2ccccc2oc1-c1ccccc1 ZINC000003123019 351317154 /nfs/dbraw/zinc/31/71/54/351317154.db2.gz HXMZLDUBSSPQIB-UHFFFAOYSA-N 0 0 194.233 4.100 50 0 AIAARN CC(C)=CCC[C@@]1(C)CCC[C@@H](C)O1 ZINC000003140987 674034197 /nfs/dbraw/zinc/03/41/97/674034197.db2.gz JQQXMRHBBACIBH-OLZOCXBDSA-N 0 0 196.334 4.081 50 0 AIAARN CC(C)=CCC[C@]1(C)CCC[C@H](C)O1 ZINC000003140988 629917528 /nfs/dbraw/zinc/91/75/28/629917528.db2.gz JQQXMRHBBACIBH-QWHCGFSZSA-N 0 0 196.334 4.081 50 0 AIAARN CC(C)=CCC[C@]1(C)CCC[C@@H](C)O1 ZINC000003140989 629915932 /nfs/dbraw/zinc/91/59/32/629915932.db2.gz JQQXMRHBBACIBH-CHWSQXEVSA-N 0 0 196.334 4.081 50 0 AIAARN CC(C)c1cccc2ccsc21 ZINC000003847504 171010132 /nfs/dbraw/zinc/01/01/32/171010132.db2.gz BBXDAMROTLJTCQ-UHFFFAOYSA-N 0 0 176.284 4.025 50 0 AIAARN C[C@@H]1CCCCCCCCCCC1=O ZINC000003881381 168412920 /nfs/dbraw/zinc/41/29/20/168412920.db2.gz JJUNXABENLJLAY-GFCCVEGCSA-N 0 0 196.334 4.106 50 0 endogenous,in-man AIAARN c1cc2sc3ccsc3c2s1 ZINC000004023519 169474672 /nfs/dbraw/zinc/47/46/72/169474672.db2.gz VGWBXRXNERKBSJ-UHFFFAOYSA-N 0 0 196.321 4.178 50 0 AIAARN CC1(O)CCCCCCCCCCC1 ZINC000004336859 166708101 /nfs/dbraw/zinc/70/81/01/166708101.db2.gz WZFBSGQWIXRQOL-UHFFFAOYSA-N 0 0 198.350 4.042 50 0 AIAARN CCc1ccc2oc3ccccc3c2c1 ZINC000004798732 342995909 /nfs/dbraw/zinc/99/59/09/342995909.db2.gz DJTHVLRZQJQQLK-UHFFFAOYSA-N 0 0 196.249 4.148 50 0 AIAARN Cc1ccccc1Nc1ccccc1C ZINC000005161344 351339546 /nfs/dbraw/zinc/33/95/46/351339546.db2.gz WONYVCKUEUULQN-UHFFFAOYSA-N 0 0 197.281 4.047 50 0 AIAARN c1cc2c(s1)sc1sccc12 ZINC000006119218 351350280 /nfs/dbraw/zinc/35/02/80/351350280.db2.gz IAOQICOCWPKKMH-UHFFFAOYSA-N 0 0 196.321 4.178 50 0 AIAARN C/C(=C\c1ccccc1)c1ccccc1 ZINC000008383851 166052124 /nfs/dbraw/zinc/05/21/24/166052124.db2.gz 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192.346 4.393 50 0 AIAARN C1CC[C@@H]2[C@H](C1)CC[C@@H]1CCCC[C@H]21 ZINC000105126162 166093254 /nfs/dbraw/zinc/09/32/54/166093254.db2.gz GNMCGMFNBARSIY-KPWCQOOUSA-N 0 0 192.346 4.393 50 0 AIAARN C1[C@H]2CCCC[C@H]2[C@@H]2CCCC[C@@H]12 ZINC000113320641 166093965 /nfs/dbraw/zinc/09/39/65/166093965.db2.gz OLWAZOBRCQWWDB-YVECIDJPSA-N 0 0 178.319 4.003 50 0 AIAARN Fc1cc(Cl)ccc1C1CCCC1 ZINC000113825001 537967005 /nfs/dbraw/zinc/96/70/05/537967005.db2.gz FRMVELAEAQTSCT-UHFFFAOYSA-N 0 0 198.668 4.137 50 0 AIAARN CCCCCCc1ccc(Cl)cc1 ZINC000114638305 343763541 /nfs/dbraw/zinc/76/35/41/343763541.db2.gz SLCSKSWWYJUVCH-UHFFFAOYSA-N 0 0 196.721 4.463 50 0 AIAARN CCCC1=C(C)[C@@H](C)C(C)=C1C ZINC000115207371 343766187 /nfs/dbraw/zinc/76/61/87/343766187.db2.gz ICLCEVZDOKYXJZ-QMMMGPOBSA-N 0 0 164.292 4.089 50 0 AIAARN CCCC1=C(C)[C@H](C)C(C)=C1C ZINC000115207373 166839994 /nfs/dbraw/zinc/83/99/94/166839994.db2.gz ICLCEVZDOKYXJZ-MRVPVSSYSA-N 0 0 164.292 4.089 50 0 AIAARN C1[C@H]2CCCC[C@H]2[C@H]2CCCC[C@@H]12 ZINC000118442468 343775673 /nfs/dbraw/zinc/77/56/73/343775673.db2.gz OLWAZOBRCQWWDB-MPZDIEGVSA-N 0 0 178.319 4.003 50 0 AIAARN Cc1cccc(-c2cc(C)cc(C)c2)c1 ZINC000136334017 343979644 /nfs/dbraw/zinc/97/96/44/343979644.db2.gz ZIEUMKPRAKFGLJ-UHFFFAOYSA-N 0 0 196.293 4.279 50 0 AIAARN C=Cc1ccc(-c2ccc(F)cc2)cc1 ZINC000143945814 541306663 /nfs/dbraw/zinc/30/66/63/541306663.db2.gz DVAAHQZZAYLRDQ-UHFFFAOYSA-N 0 0 198.240 4.136 50 0 AIAARN C1CC[C@@H]2[C@H](C1)CC[C@H]1CCCC[C@H]12 ZINC000146510348 344041603 /nfs/dbraw/zinc/04/16/03/344041603.db2.gz GNMCGMFNBARSIY-AAVRWANBSA-N 0 0 192.346 4.393 50 0 AIAARN CC1=C(C)C([Si](C)(C)C)C(C)=C1C ZINC000169748300 166714344 /nfs/dbraw/zinc/71/43/44/166714344.db2.gz VEUUNIUMKJTBJB-UHFFFAOYSA-N 0 0 194.394 4.381 50 0 AIAARN C[Si](C)(C)C/C=C/c1ccccc1 ZINC000169827504 171165859 /nfs/dbraw/zinc/16/58/59/171165859.db2.gz QSOKYXQHVHZSER-JXMROGBWSA-N 0 0 190.362 4.038 50 0 AIAARN CC1(C)CCCC=C1[Si](C)(C)C ZINC000169827507 166671313 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541350059 /nfs/dbraw/zinc/35/00/59/541350059.db2.gz POBUIPHFGVRUIS-UHFFFAOYSA-N 0 0 198.668 4.137 50 0 AIAARN CC1(C)CCC=C(c2cccs2)C1 ZINC000725245428 537894848 /nfs/dbraw/zinc/89/48/48/537894848.db2.gz GQTRUOALIBVODU-UHFFFAOYSA-N 0 0 192.327 4.342 50 0 AIAARN