smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCOc1ccc(C[NH2+]CCCP(=O)([O-])[O-])cc1 ZINC000036178280 205007648 /nfs/dbraw/zinc/00/76/48/205007648.db2.gz BDZJQGMIIWGSHK-UHFFFAOYSA-N -1 3 357.431 4.083 1 30 FIEFHM C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc([O-])cc3)no2)cc1C ZINC000045261471 205118363 /nfs/dbraw/zinc/11/83/63/205118363.db2.gz ZCHZRXOVOSWEOH-UHFFFAOYSA-N -1 3 350.374 4.088 1 30 FIEFHM CCCCCCC[C@@H](O)c1cc([O-])c2c(c1O)C(=O)c1ccccc1C2=O ZINC000043706627 205103765 /nfs/dbraw/zinc/10/37/65/205103765.db2.gz XEORRHNCTNKQPA-MRXNPFEDSA-N -1 3 368.429 4.267 1 30 FIEFHM C#CCN1C=N[C@H](c2ccc([O-])cc2Cl)[C@@H]1c1ccc(O)cc1Cl ZINC000040420814 581094240 /nfs/dbraw/zinc/09/42/40/581094240.db2.gz WOXKYLUKPGPICT-MSOLQXFVSA-N -1 3 361.228 4.164 1 30 FIEFHM C#CCN1C=N[C@H](c2ccc(O)cc2Cl)[C@@H]1c1ccc([O-])cc1Cl ZINC000040420814 581094241 /nfs/dbraw/zinc/09/42/41/581094241.db2.gz WOXKYLUKPGPICT-MSOLQXFVSA-N -1 3 361.228 4.164 1 30 FIEFHM C=CCC[C@]1(C)C=Cc2c(cc([O-])c3oc4cccc(O)c4c(=O)c23)O1 ZINC000095485914 291079533 /nfs/dbraw/zinc/07/95/33/291079533.db2.gz KWCDCMKRVVZUMA-OAQYLSRUSA-N -1 3 350.370 4.488 1 30 biogenic,in-vitro FIEFHM CCCCCCCCc1ccc(CC[C@H]([NH3+])CCP(=O)([O-])[O-])cc1 ZINC000036178122 205006379 /nfs/dbraw/zinc/00/63/79/205006379.db2.gz AAEVPRISMKXZKU-IBGZPJMESA-N -1 3 355.459 4.417 1 30 FIEFHM O=C1c2cn[n-]c2C(=O)C(Cl)=C1Sc1cccc(Cl)c1Cl ZINC000045286612 205119353 /nfs/dbraw/zinc/11/93/53/205119353.db2.gz IXSYFLFHUVZUIW-UHFFFAOYSA-N -1 3 359.621 4.338 1 30 FIEFHM O=C1c2c[n-]nc2C(=O)C(Cl)=C1Sc1cccc(Cl)c1Cl ZINC000045286612 205119359 /nfs/dbraw/zinc/11/93/59/205119359.db2.gz IXSYFLFHUVZUIW-UHFFFAOYSA-N -1 3 359.621 4.338 1 30 FIEFHM COC1=C(C)C(=O)c2c([O-])c3c(cc2C1=O)O[C@H](C)[C@@]3(C)CCC=C(C)C ZINC000001630730 560183085 /nfs/dbraw/zinc/18/30/85/560183085.db2.gz QAXYHXVBDHVKGC-MCMMXHMISA-N -1 3 370.445 4.477 1 30 in-vitro FIEFHM CCCCCCCCc1ccc(CC[NH2+]CCCP(=O)([O-])[O-])cc1 ZINC000036178251 205007130 /nfs/dbraw/zinc/00/71/30/205007130.db2.gz TWNDWWAUVXKNMU-UHFFFAOYSA-N -1 3 355.459 4.290 1 30 FIEFHM CCOC(=O)c1c([O-])csc1Nc1ccc2cc3ccccc3cc2c1 ZINC000101701178 209228820 /nfs/dbraw/zinc/22/88/20/209228820.db2.gz RTSOHJYTSZZSNW-UHFFFAOYSA-N -1 3 363.438 4.496 1 30 FIEFHM CCOc1cc2c(cc1O)/C(=N/[O-])CC[C@@H]1[C@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21 ZINC000038987054 208208300 /nfs/dbraw/zinc/20/83/00/208208300.db2.gz XFKPSXUCNGWGQH-HTKIXZOZSA-N -1 3 359.466 4.034 1 30 FIEFHM COC1=C(C)C(=O)c2c([O-])c3c(cc2C1=O)O[C@@H](C)[C@]3(C)CCC=C(C)C ZINC000001630727 560183161 /nfs/dbraw/zinc/18/31/61/560183161.db2.gz QAXYHXVBDHVKGC-XMHCIUCPSA-N -1 3 370.445 4.477 1 30 in-vitro FIEFHM CCCCCCCCc1ccc(CC[C@@H]([NH3+])CCP(=O)([O-])[O-])cc1 ZINC000036178125 208149304 /nfs/dbraw/zinc/14/93/04/208149304.db2.gz AAEVPRISMKXZKU-LJQANCHMSA-N -1 3 355.459 4.417 1 30 FIEFHM N#Cc1c(N)nc(-c2ccc(Br)cc2)cc1-c1ccccc1[O-] ZINC000045285561 208328971 /nfs/dbraw/zinc/32/89/71/208328971.db2.gz UCDMBEHZQDTOOL-UHFFFAOYSA-N -1 3 366.218 4.338 1 30 FIEFHM CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c1cc2ccccc2[n-]c1=S ZINC000103283190 209251586 /nfs/dbraw/zinc/25/15/86/209251586.db2.gz GWAQPQRAMVJXFR-INIZCTEOSA-N -1 3 369.515 4.059 1 30 FIEFHM CCCCCCCCC(=O)c1ccc(C[NH2+]CCCP(=O)([O-])[O-])cc1 ZINC000036178248 208148708 /nfs/dbraw/zinc/14/87/08/208148708.db2.gz NSEVTFLGGHULPD-UHFFFAOYSA-N -1 3 369.442 4.277 1 30 FIEFHM O=C1CC[C@@]2(c3ccccc3)Cc3cc([O-])ccc3C2=C1Br ZINC000034633762 208105338 /nfs/dbraw/zinc/10/53/38/208105338.db2.gz UGDLUQNHBYZYAF-IBGZPJMESA-N -1 3 355.231 4.355 1 30 FIEFHM CCCCCCCCOc1ccc(C[NH2+]CCCP(=O)([O-])[O-])cc1C ZINC000036178282 208150253 /nfs/dbraw/zinc/15/02/53/208150253.db2.gz XLYRJDQGVYBNRH-UHFFFAOYSA-N -1 3 371.458 4.392 1 30 FIEFHM N#Cc1c(-c2ccc(F)cc2)nc(=S)[n-]c1NN=Cc1ccc(F)cc1 ZINC000096932742 209162953 /nfs/dbraw/zinc/16/29/53/209162953.db2.gz ZZNOZHSXDGVQEX-LSHDLFTRSA-N -1 3 367.384 4.028 1 30 FIEFHM CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4[n-]3)c(=O)oc2c1 ZINC000040567313 208256328 /nfs/dbraw/zinc/25/63/28/208256328.db2.gz BCLNKBPAGCVDED-UHFFFAOYSA-N -1 3 358.401 4.054 1 30 FIEFHM CCCCCCCCCCC=C1C(=O)C(OC)=CC([O-])=C1OC(C)=O ZINC000044386713 208313589 /nfs/dbraw/zinc/31/35/89/208313589.db2.gz OCXHIYJUCQYANC-UHFFFAOYSA-N -1 3 350.455 4.407 1 30 biogenic,in-vitro FIEFHM N#Cc1c(N)nc(-c2cccc(Br)c2)cc1-c1ccccc1[O-] ZINC000045285839 208329919 /nfs/dbraw/zinc/32/99/19/208329919.db2.gz AZMLGXRHHLDVBD-UHFFFAOYSA-N -1 3 366.218 4.338 1 30 FIEFHM C#CCN1C=N[C@H](c2ccc([O-])cc2Cl)[C@H]1c1ccc(O)cc1Cl ZINC000040420818 581094186 /nfs/dbraw/zinc/09/41/86/581094186.db2.gz WOXKYLUKPGPICT-QZTJIDSGSA-N -1 3 361.228 4.164 1 30 FIEFHM C#CCN1C=N[C@H](c2ccc(O)cc2Cl)[C@H]1c1ccc([O-])cc1Cl ZINC000040420818 581094187 /nfs/dbraw/zinc/09/41/87/581094187.db2.gz WOXKYLUKPGPICT-QZTJIDSGSA-N -1 3 361.228 4.164 1 30 FIEFHM C#CCN1C=N[C@@H](c2ccc([O-])cc2Cl)[C@H]1c1ccc(O)cc1Cl ZINC000040420820 581094309 /nfs/dbraw/zinc/09/43/09/581094309.db2.gz WOXKYLUKPGPICT-ZWKOTPCHSA-N -1 3 361.228 4.164 1 30 FIEFHM C#CCN1C=N[C@@H](c2ccc(O)cc2Cl)[C@H]1c1ccc([O-])cc1Cl ZINC000040420820 581094310 /nfs/dbraw/zinc/09/43/10/581094310.db2.gz WOXKYLUKPGPICT-ZWKOTPCHSA-N -1 3 361.228 4.164 1 30 FIEFHM O=C1c2cn[n-]c2C(=O)C(Cl)=C1Sc1ccc(Cl)c(Cl)c1 ZINC000028604244 210243514 /nfs/dbraw/zinc/24/35/14/210243514.db2.gz SEKWQNCQDOUUGR-UHFFFAOYSA-N -1 3 359.621 4.338 1 30 FIEFHM O=C1c2c[n-]nc2C(=O)C(Cl)=C1Sc1ccc(Cl)c(Cl)c1 ZINC000028604244 210243517 /nfs/dbraw/zinc/24/35/17/210243517.db2.gz SEKWQNCQDOUUGR-UHFFFAOYSA-N -1 3 359.621 4.338 1 30 FIEFHM CCOc1cc2c(cc1O)/C(=N/[O-])CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21 ZINC000013809108 211060452 /nfs/dbraw/zinc/06/04/52/211060452.db2.gz XFKPSXUCNGWGQH-SVYLNPMISA-N -1 3 359.466 4.034 1 30 FIEFHM C=CCN1CCc2cc(Br)c([O-])cc2[C@@H](c2ccccc2)C1 ZINC000013447438 210143631 /nfs/dbraw/zinc/14/36/31/210143631.db2.gz YNIPMKHCYSYRFP-QGZVFWFLSA-N -1 3 358.279 4.331 1 30 FIEFHM COC1=C(C)C(=O)c2c([O-])c3c(cc2C1=O)O[C@H](C)[C@]3(C)CCC=C(C)C ZINC000001630728 210148345 /nfs/dbraw/zinc/14/83/45/210148345.db2.gz QAXYHXVBDHVKGC-DMZKTXOQSA-N -1 3 370.445 4.477 1 30 in-vitro FIEFHM COc1cc2ncc(C#N)c(Nc3cc(Cl)ccc3[O-])c2cc1OC ZINC000013812959 211061967 /nfs/dbraw/zinc/06/19/67/211061967.db2.gz IVWBIVZBYRCUFO-UHFFFAOYSA-N -1 3 355.781 4.226 1 30 FIEFHM CCCCc1cc2cc([C@@H](C)N([O-])C(=O)CCCC(=O)OC)ccc2o1 ZINC000013738968 211056840 /nfs/dbraw/zinc/05/68/40/211056840.db2.gz NUHRVUGGYSDMGT-CQSZACIVSA-N -1 3 361.438 4.398 1 30 FIEFHM O=C1C=C(N2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2c([O-])cccc21 ZINC000071280648 221338356 /nfs/dbraw/zinc/33/83/56/221338356.db2.gz YEZUDERVMNPPBT-UHFFFAOYSA-N -1 3 367.832 4.188 1 30 FIEFHM Cc1ccc([N-]S(=O)(=O)C2=C(Nc3ccc(C)cc3)CCCC2=O)cc1 ZINC000103188592 222322721 /nfs/dbraw/zinc/32/27/21/222322721.db2.gz UKNWYXSWFKMZJE-UHFFFAOYSA-N -1 3 370.474 4.122 1 30 FIEFHM CC1(C)CC(=O)C(S(=O)(=O)[N-]c2ccccc2)=C(Nc2ccccc2)C1 ZINC000103187230 222322814 /nfs/dbraw/zinc/32/28/14/222322814.db2.gz VIFYEYHFJJMSTL-UHFFFAOYSA-N -1 3 370.474 4.141 1 30 FIEFHM COC1=C(C)C(=O)c2c([O-])c3c(cc2C1=O)O[C@@H](C)[C@@]3(C)CCC=C(C)C ZINC000001630729 210148294 /nfs/dbraw/zinc/14/82/94/210148294.db2.gz QAXYHXVBDHVKGC-WHEQGISXSA-N -1 3 370.445 4.477 1 30 in-vitro FIEFHM N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1cccc([O-])c1 ZINC000020094672 211265095 /nfs/dbraw/zinc/26/50/95/211265095.db2.gz IZHZMJNWOPGIMO-UHFFFAOYSA-N -1 3 358.426 4.072 1 30 FIEFHM CC(=O)c1c([O-])n(O)c2cc(NC(=O)C=Cc3ccccc3Cl)ccc21 ZINC000103238379 222327758 /nfs/dbraw/zinc/32/77/58/222327758.db2.gz YXVRFMVYARDEDK-VELFRKFLSA-N -1 3 370.792 4.017 1 30 FIEFHM CCOC(=O)c1[n-]c(-c2ccc(Cl)cc2)c(C#N)c1Br ZINC000103272181 222330075 /nfs/dbraw/zinc/33/00/75/222330075.db2.gz LDEZROJPAOIUKW-UHFFFAOYSA-N -1 3 353.603 4.146 1 30 FIEFHM COc1cc([O-])c2c(c1C(=O)/C=C/c1ccc(O)cc1)OC(C)(C)CC2 ZINC000039560269 291081600 /nfs/dbraw/zinc/08/16/00/291081600.db2.gz OUGUXKCRQNJDIN-RMKNXTFCSA-N -1 3 354.402 4.106 1 30 biogenic,in-vitro FIEFHM Cc1cccc(N=Cc2nc(-c3ccccc3Br)oc2[O-])n1 ZINC000015961124 220173744 /nfs/dbraw/zinc/17/37/44/220173744.db2.gz OLDSEOQHHWRSNL-GIJQJNRQSA-N -1 3 358.195 4.264 1 30 FIEFHM CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@@H]2c1cc2ccccc2[n-]c1=S ZINC000103283193 222332296 /nfs/dbraw/zinc/33/22/96/222332296.db2.gz GWAQPQRAMVJXFR-MRXNPFEDSA-N -1 3 369.515 4.059 1 30 FIEFHM O=C(CCCCCCc1cnc(-c2ccc(Br)cc2)o1)N[O-] ZINC000013554052 581101916 /nfs/dbraw/zinc/10/19/16/581101916.db2.gz BBNBJJJZHDSVKH-UHFFFAOYSA-N -1 3 367.243 4.103 1 30 FIEFHM CCCCc1cc2cc([C@H](C)N([O-])C(=O)CCCC(=O)OC)ccc2o1 ZINC000013738969 220092119 /nfs/dbraw/zinc/09/21/19/220092119.db2.gz NUHRVUGGYSDMGT-AWEZNQCLSA-N -1 3 361.438 4.398 1 30 FIEFHM CCCCCCCCCCCCSC[C@@H](O)c1oc(O)c(OC)c1[O-] ZINC000100904990 222256331 /nfs/dbraw/zinc/25/63/31/222256331.db2.gz UGXPATRMJVJXNQ-NVXWUHKLSA-N -1 3 374.543 4.343 1 30 FIEFHM C=CCN1CCc2cc(Br)c([O-])cc2[C@H](c2ccccc2)C1 ZINC000013447441 220068905 /nfs/dbraw/zinc/06/89/05/220068905.db2.gz YNIPMKHCYSYRFP-KRWDZBQOSA-N -1 3 358.279 4.331 1 30 FIEFHM [O-]/N=C1\CCc2cc(-c3cn(C4CCOCC4)nc3-c3ccncc3)ccc21 ZINC000035950597 581096381 /nfs/dbraw/zinc/09/63/81/581096381.db2.gz RZCDDUDKDKUXLC-NJNXFGOHSA-N -1 3 374.444 4.088 1 30 FIEFHM Fc1ccccc1N=C([S-])NN=Cc1ccccc1Br ZINC000013468841 220068177 /nfs/dbraw/zinc/06/81/77/220068177.db2.gz ITXAOUGARQFJLP-RQZCQDPDSA-N -1 3 352.232 4.320 3 30 FIEFHM C#CCN1C=N[C@@H](c2ccc([O-])cc2Cl)[C@@H]1c1ccc(O)cc1Cl ZINC000040420816 581094279 /nfs/dbraw/zinc/09/42/79/581094279.db2.gz WOXKYLUKPGPICT-ROUUACIJSA-N -1 3 361.228 4.164 1 30 FIEFHM C#CCN1C=N[C@@H](c2ccc(O)cc2Cl)[C@@H]1c1ccc([O-])cc1Cl ZINC000040420816 581094280 /nfs/dbraw/zinc/09/42/80/581094280.db2.gz WOXKYLUKPGPICT-ROUUACIJSA-N -1 3 361.228 4.164 1 30 FIEFHM COc1c(/C=C\C(=O)c2ccc([O-])c(O)c2)ccc(O)c1CC=C(C)C ZINC000085510993 291081034 /nfs/dbraw/zinc/08/10/34/291081034.db2.gz RDYZHQQZLIBKBP-UITAMQMPSA-N -1 3 354.402 4.217 1 30 biogenic,in-vitro FIEFHM CC(C)/N=C1\S/C(=C\c2ccc([O-])c(F)c2)C(=O)N1c1ccccc1 ZINC000049072923 221019778 /nfs/dbraw/zinc/01/97/78/221019778.db2.gz WVZSRPQKEDOEQJ-WQZDFCHPSA-N -1 3 356.422 4.417 1 30 FIEFHM CCCCCCCCCCCCSC[C@@H](O)c1oc(O)c(OC)c1[O-] ZINC000100904997 222256389 /nfs/dbraw/zinc/25/63/89/222256389.db2.gz UGXPATRMJVJXNQ-WBVHZDCISA-N -1 3 374.543 4.343 1 30 FIEFHM C=CC/C=C/C/C=C/CCCCCCCC(=O)[C@]1([O-])OC(=O)C=C1OC ZINC000014488396 574413444 /nfs/dbraw/zinc/41/34/44/574413444.db2.gz HSXROUAAHWNUBX-NKLWYABOSA-N -1 3 362.466 4.141 1 30 endogenous,in-man FIEFHM C=CC/C=C/C/C=C/CCCCCCCC(=O)[C@@]1([O-])OC(=O)C=C1OC ZINC000006482810 574412735 /nfs/dbraw/zinc/41/27/35/574412735.db2.gz HSXROUAAHWNUBX-AIMMFNLXSA-N -1 3 362.466 4.141 1 30 endogenous,in-man FIEFHM O=C(C=Cc1ccccc1)C1c2cccc([O-])c2C(=O)c2c(O)cccc21 ZINC000013732228 220091287 /nfs/dbraw/zinc/09/12/87/220091287.db2.gz OHOVLBYFGZHAMC-OUKQBFOZSA-N -1 3 356.377 4.057 1 30 FIEFHM