smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)CCN1CCc2ccccc2C1 ZINC000005492733 181249190 /nfs/dbraw/zinc/24/91/90/181249190.db2.gz MLTMAMPTDYDEJA-ILZDJORESA-N 0 1 311.469 4.076 40 0 DIABMN Cc1ccc2nc(-c3ccc(C(=O)NC(C)(C)C)cc3)[nH]c2c1 ZINC000225260059 201692830 /nfs/dbraw/zinc/69/28/30/201692830.db2.gz XZYDNHNLQALRME-UHFFFAOYSA-N 0 1 307.397 4.067 40 0 DIABMN Cc1ccc2nc(Cc3ccc(Br)cc3)[nH]c2c1 ZINC000038982329 183013644 /nfs/dbraw/zinc/01/36/44/183013644.db2.gz KIKSNMMOIQDNBM-UHFFFAOYSA-N 0 1 301.187 4.225 40 0 DIABMN CC(C)c1ncc(CNC2(c3ccc(Cl)cc3)CCC2)cn1 ZINC000057823104 184055664 /nfs/dbraw/zinc/05/56/64/184055664.db2.gz MHHJGIDWKVRBCF-UHFFFAOYSA-N 0 1 315.848 4.422 40 0 DIABMN COc1cccc(-c2nc(-c3cccc(C(F)(F)F)c3)n[nH]2)c1 ZINC000064874554 257128966 /nfs/dbraw/zinc/12/89/66/257128966.db2.gz FWDFBDKUFLWJKD-UHFFFAOYSA-N 0 1 319.286 4.166 40 0 DIABMN COc1cccc(-c2n[nH]c(-c3cccc(C(F)(F)F)c3)n2)c1 ZINC000064874554 257128967 /nfs/dbraw/zinc/12/89/67/257128967.db2.gz FWDFBDKUFLWJKD-UHFFFAOYSA-N 0 1 319.286 4.166 40 0 DIABMN CCN(CC)Cc1c(C)nc2ccc(N(C)C)cc2c1Cl ZINC000001768034 331467679 /nfs/dbraw/zinc/46/76/79/331467679.db2.gz LVHIXIPKVJNCBF-UHFFFAOYSA-N 0 1 305.853 4.104 40 0 DIABMN CCCN1C(=O)c2n[nH]c(-c3ccccc3)c2[C@@H]1c1cccs1 ZINC000036619616 563409588 /nfs/dbraw/zinc/40/95/88/563409588.db2.gz YUPXNFMBYVLWII-KRWDZBQOSA-N 0 1 323.421 4.093 40 0 DIABMN C[C@@H]1CN(C[C@@H]2CCCCCCCCCCC2=O)C[C@@H](C)O1 ZINC000031723550 563440501 /nfs/dbraw/zinc/44/05/01/563440501.db2.gz KSYWAODCCAPCLX-KURKYZTESA-N 0 1 309.494 4.196 40 0 DIABMN CCOc1ccc(-c2n[nH]c(-c3ccc(C)cc3)n2)cc1OCC ZINC000085385199 563568973 /nfs/dbraw/zinc/56/89/73/563568973.db2.gz GCHXODLNQSYXTR-UHFFFAOYSA-N 0 1 323.396 4.245 40 0 DIABMN CCOc1ccc(-c2nnc(-c3ccc(C)cc3)[nH]2)cc1OCC ZINC000085385199 563568975 /nfs/dbraw/zinc/56/89/75/563568975.db2.gz GCHXODLNQSYXTR-UHFFFAOYSA-N 0 1 323.396 4.245 40 0 DIABMN COc1ccccc1-c1n[nH]c(SCc2ccc(C)cc2)n1 ZINC000010475484 563649302 /nfs/dbraw/zinc/64/93/02/563649302.db2.gz IKVULLAIYWUOLW-UHFFFAOYSA-N 0 1 311.410 4.081 40 0 DIABMN Cc1ccc(-c2cc(-c3cncc(Br)c3)n[nH]2)cc1 ZINC000095094772 563652077 /nfs/dbraw/zinc/65/20/77/563652077.db2.gz CNJCOCCNIZNWQP-UHFFFAOYSA-N 0 1 314.186 4.210 40 0 DIABMN CCOC(=O)c1c(C)oc2c1c(Cl)c(O)c1ccccc21 ZINC000008228749 563719541 /nfs/dbraw/zinc/71/95/41/563719541.db2.gz BKIIIMMBANKQSH-UHFFFAOYSA-N 0 1 304.729 4.430 40 0 DIABMN CCCCNC(=O)c1ccc(-c2nc3ccc(C)cc3[nH]2)cc1 ZINC000225259855 563750831 /nfs/dbraw/zinc/75/08/31/563750831.db2.gz IGBRAQVAHGWART-UHFFFAOYSA-N 0 1 307.397 4.068 40 0 DIABMN CC[C@H](C)Nc1cc(N2CCc3ccccc3C2)nc(C(C)C)n1 ZINC000328967228 563832602 /nfs/dbraw/zinc/83/26/02/563832602.db2.gz CRKHIRVOFVRMBR-HNNXBMFYSA-N 0 1 324.472 4.373 40 0 DIABMN Cc1nc(Cl)cc(Nc2cc(Cl)c(O)c(Cl)c2)n1 ZINC000329070569 563834687 /nfs/dbraw/zinc/83/46/87/563834687.db2.gz ZHRSJGNGSNUPRI-UHFFFAOYSA-N 0 1 304.564 4.194 40 0 DIABMN Cc1cccc(NCc2n[nH]c(=S)n2-c2cccc(C)c2C)c1 ZINC000026475765 563865105 /nfs/dbraw/zinc/86/51/05/563865105.db2.gz SQNBLPOXRJSGSK-UHFFFAOYSA-N 0 1 324.453 4.467 40 0 DIABMN Clc1cccc(CSc2nc(-c3ccccc3)n[nH]2)c1 ZINC000006178760 563921290 /nfs/dbraw/zinc/92/12/90/563921290.db2.gz MEFSILBRQUHFBM-UHFFFAOYSA-N 0 1 301.802 4.417 40 0 DIABMN Cc1cc(C(F)(F)F)ccc1-c1nc(Cl)nc2nc[nH]c21 ZINC000044909543 568417553 /nfs/dbraw/zinc/41/75/53/568417553.db2.gz ARGVWCXONPWULO-UHFFFAOYSA-N 0 1 312.682 4.001 40 0 DIABMN Cc1cc2nc(-c3ccccc3F)[nH]c2c(Br)c1 ZINC000216914799 1041810052 /nfs/dbraw/zinc/81/00/52/1041810052.db2.gz HCFZIWNDKXRFPJ-UHFFFAOYSA-N 0 1 305.150 4.440 40 0 DIABMN Fc1cc(CNCc2ccccc2)c(F)cc1Br ZINC000199827149 1051948974 /nfs/dbraw/zinc/94/89/74/1051948974.db2.gz CKWGURFSYYUZLG-UHFFFAOYSA-N 0 1 312.157 4.017 40 0 DIABMN Cc1cc2c(nc(-c3cccnc3)nc2Nc2ccncc2)s1 ZINC000072260891 191088422 /nfs/dbraw/zinc/08/84/22/191088422.db2.gz ZFBWORKKOUZXLH-UHFFFAOYSA-N 0 1 319.393 4.200 40 0 DIABMN CCCN1C(=O)c2n[nH]c(-c3cccs3)c2[C@H]1c1ccccc1 ZINC000004910160 181171303 /nfs/dbraw/zinc/17/13/03/181171303.db2.gz JMJFUCSCOVMIEV-QGZVFWFLSA-N 0 1 323.421 4.093 40 0 DIABMN COc1cc2nc(-c3ccc(Cl)c(N)c3)[nH]c2c(Cl)c1 ZINC000216917868 201503826 /nfs/dbraw/zinc/50/38/26/201503826.db2.gz VDNAVQWSCXMTKM-UHFFFAOYSA-N 0 1 308.168 4.128 40 0 DIABMN Cc1ccc2nc(-c3ccc(C(=O)NCCC(C)C)cc3)[nH]c2c1 ZINC000225263850 201692838 /nfs/dbraw/zinc/69/28/38/201692838.db2.gz HSTITGQNDONFCT-UHFFFAOYSA-N 0 1 321.424 4.314 40 0 DIABMN CN(Cc1ccccc1Cl)[C@@H]1COC[C@H]1c1ccc(F)cc1 ZINC000019586535 182131844 /nfs/dbraw/zinc/13/18/44/182131844.db2.gz PKIVCDWEAXCPRL-FUHWJXTLSA-N 0 1 319.807 4.094 40 0 DIABMN O=C(c1ccccc1)[C@H](NCCc1ccccc1)c1ccccc1 ZINC000031702873 182620714 /nfs/dbraw/zinc/62/07/14/182620714.db2.gz GNJJDOMUTKENFI-OAQYLSRUSA-N 0 1 315.416 4.443 40 0 DIABMN Cc1ccc(C)c(-n2c(CNc3ccccc3C)n[nH]c2=S)c1 ZINC000040163738 183042501 /nfs/dbraw/zinc/04/25/01/183042501.db2.gz DKBBSEZEUDMCQZ-UHFFFAOYSA-N 0 1 324.453 4.467 40 0 DIABMN COc1ccc(-c2n[nH]c(=S)n2-c2ccc(C)c(C)c2)cc1 ZINC000040163734 183042639 /nfs/dbraw/zinc/04/26/39/183042639.db2.gz VMTXQDYCQVICOR-UHFFFAOYSA-N 0 1 311.410 4.222 40 0 DIABMN Cc1cc(N2CCCC2)ncc1[C@H]1CCC[N@H+]1Cc1ccccc1 ZINC000072218850 257124176 /nfs/dbraw/zinc/12/41/76/257124176.db2.gz RIWYUERLBIOFKN-HXUWFJFHSA-N 0 1 321.468 4.327 40 0 DIABMN Cc1nc(N(C)C)ccc1[C@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000072218767 257124329 /nfs/dbraw/zinc/12/43/29/257124329.db2.gz JAZIMHBHWOMFCS-LJQANCHMSA-N 0 1 309.457 4.183 40 0 DIABMN CCOc1ccc2nc(SCc3ccccc3OC)[nH]c2c1 ZINC000001926954 563297832 /nfs/dbraw/zinc/29/78/32/563297832.db2.gz DYJMOKAIELPPJS-UHFFFAOYSA-N 0 1 314.410 4.263 40 0 DIABMN Cc1cc(C)c2c(n[nH]c2NCc2cccc(C(F)(F)F)c2)n1 ZINC000012143044 563362660 /nfs/dbraw/zinc/36/26/60/563362660.db2.gz DEDDHJPYPYBDBE-UHFFFAOYSA-N 0 1 320.318 4.206 40 0 DIABMN COc1ccccc1-c1ccccc1CN(C)Cc1cc(C)n[nH]1 ZINC000036752893 563457375 /nfs/dbraw/zinc/45/73/75/563457375.db2.gz TVGRGEXIPXUVIW-UHFFFAOYSA-N 0 1 321.424 4.026 40 0 DIABMN COc1ccccc1-c1ccccc1CN(C)Cc1cc(C)[nH]n1 ZINC000036752893 563457379 /nfs/dbraw/zinc/45/73/79/563457379.db2.gz TVGRGEXIPXUVIW-UHFFFAOYSA-N 0 1 321.424 4.026 40 0 DIABMN c1ccc(-c2n[nH]c(SCc3cccc4ccccc43)n2)nc1 ZINC000071834810 563458563 /nfs/dbraw/zinc/45/85/63/563458563.db2.gz YNOIKJOFDNVRMV-UHFFFAOYSA-N 0 1 318.405 4.312 40 0 DIABMN Clc1ccccc1CSc1nc(Cc2ccccc2)n[nH]1 ZINC000071233744 563498427 /nfs/dbraw/zinc/49/84/27/563498427.db2.gz KXDUZZKPMKQSHY-UHFFFAOYSA-N 0 1 315.829 4.341 40 0 DIABMN CCOc1ccc(-c2n[nH]c(-c3cccc(C)c3)n2)cc1OCC ZINC000085385204 563568965 /nfs/dbraw/zinc/56/89/65/563568965.db2.gz LNALWVLSQVUXBZ-UHFFFAOYSA-N 0 1 323.396 4.245 40 0 DIABMN CCOc1ccc(-c2nc(-c3cccc(C)c3)n[nH]2)cc1OCC ZINC000085385204 563568966 /nfs/dbraw/zinc/56/89/66/563568966.db2.gz LNALWVLSQVUXBZ-UHFFFAOYSA-N 0 1 323.396 4.245 40 0 DIABMN COc1ccc(Br)cc1CNCc1ccc(C)cc1 ZINC000007537880 563640309 /nfs/dbraw/zinc/64/03/09/563640309.db2.gz HQCXLVQDBQVYSS-UHFFFAOYSA-N 0 1 320.230 4.056 40 0 DIABMN CCCC1C(=O)N(c2nc3ccccc3o2)N=C1c1ccccc1 ZINC000014607880 563672094 /nfs/dbraw/zinc/67/20/94/563672094.db2.gz NHIAOXHPYQPURP-UHFFFAOYSA-N 0 1 319.364 4.339 40 0 DIABMN CCOC(=O)c1cc2[nH]c(-c3ccc(F)cc3)nc2c(Cl)c1 ZINC000216922378 563712222 /nfs/dbraw/zinc/71/22/22/563712222.db2.gz KCSCGLIIRNBOSS-UHFFFAOYSA-N 0 1 318.735 4.199 40 0 DIABMN C[N@H+]1CCCCC[C@H]1Cc1c2ccccc2sc1C(=O)[O-] ZINC000257198189 563789479 /nfs/dbraw/zinc/78/94/79/563789479.db2.gz VNNGQMLMDGLGDY-LBPRGKRZSA-N 0 1 303.427 4.016 40 0 DIABMN Cc1[nH]c2ccccc2c1[C@@H](c1ccc(C)cc1)N1CCOCC1 ZINC000028466920 563842405 /nfs/dbraw/zinc/84/24/05/563842405.db2.gz SEMHWXKEVPSYOZ-OAQYLSRUSA-N 0 1 320.436 4.206 40 0 DIABMN N=C(N=O)C1=CCN(C(c2ccccc2)c2ccccc2)C=C1 ZINC000038185653 563923071 /nfs/dbraw/zinc/92/30/71/563923071.db2.gz PMIJNVDDQZYSGK-UHFFFAOYSA-N 0 1 303.365 4.056 40 0 DIABMN O=C(CN1CCCCCC1)Nc1ccccc1-c1ccccc1 ZINC000000411766 568421645 /nfs/dbraw/zinc/42/16/45/568421645.db2.gz RRXGONGMTCRWTG-UHFFFAOYSA-N 0 1 308.425 4.168 40 0 DIABMN O=C(Nc1cccc2ccccc21)c1ccc(CN2CCCC2)o1 ZINC000027984066 1056057321 /nfs/dbraw/zinc/05/73/21/1056057321.db2.gz JHKSDWYGLRUTBY-UHFFFAOYSA-N 0 1 320.392 4.281 40 0 DIABMN COc1ccc(-c2nc3cc(C)cc(Br)c3[nH]2)cc1 ZINC000073633919 191333436 /nfs/dbraw/zinc/33/34/36/191333436.db2.gz ABGVIZTUWMPHLT-UHFFFAOYSA-N 0 1 317.186 4.309 40 0 DIABMN C[C@@H]1CCC[N@@H+](Cc2ccc(-c3ccccc3C(=O)[O-])cc2)C1 ZINC000257280885 203008682 /nfs/dbraw/zinc/00/86/82/203008682.db2.gz OMURAVGPIUXVNL-OAHLLOKOSA-N 0 1 309.409 4.284 40 0 DIABMN Cc1ccsc1CN1CCCC[C@H]1c1ncn2ccsc12 ZINC000257340914 203063003 /nfs/dbraw/zinc/06/30/03/203063003.db2.gz ZIBUYDFPSPXUGZ-ZDUSSCGKSA-N 0 1 317.483 4.493 40 0 DIABMN Cn1ccc([C@H]2CCCCCN2Cc2ccnc3ccccc23)n1 ZINC000019291101 182113883 /nfs/dbraw/zinc/11/38/83/182113883.db2.gz BKTMPMFMIUSJOI-HXUWFJFHSA-N 0 1 320.440 4.086 40 0 DIABMN Cc1cc(Nc2ccc(C(=O)OC(C)C)cc2)c2ccccc2n1 ZINC000040400790 183061678 /nfs/dbraw/zinc/06/16/78/183061678.db2.gz VTAILIWFUNOQKI-UHFFFAOYSA-N 0 1 320.392 4.274 40 0 DIABMN COc1cc2nccc(Nc3cccc(C(C)=O)c3)c2cc1OC ZINC000065005319 184308300 /nfs/dbraw/zinc/30/83/00/184308300.db2.gz SUZXQHKQOYWLRB-UHFFFAOYSA-N 0 1 322.364 4.198 40 0 DIABMN Cc1cc([C@H]2CCC[N@H+]2Cc2ccccc2)cnc1N1CCCC1 ZINC000072218790 257124279 /nfs/dbraw/zinc/12/42/79/257124279.db2.gz YPUPGRWSEBXAJS-HXUWFJFHSA-N 0 1 321.468 4.327 40 0 DIABMN CN(C)[C@@H]1C[C@@](c2cccs2)(C2CCCCC2)CCC1=O ZINC000001577547 563285738 /nfs/dbraw/zinc/28/57/38/563285738.db2.gz KGFHLVDDNFZNTD-CRAIPNDOSA-N 0 1 305.487 4.249 40 0 DIABMN CCOc1cc(CNCc2ccc(F)cc2)cc(Cl)c1OC ZINC000008253686 563345130 /nfs/dbraw/zinc/34/51/30/563345130.db2.gz KEWJMRGYHWERCM-UHFFFAOYSA-N 0 1 323.795 4.176 40 0 DIABMN Cc1ncc2c(n1)C[C@@H]1CC[C@H]2N1Cc1ccc(C(C)C)cc1 ZINC000013265238 563380185 /nfs/dbraw/zinc/38/01/85/563380185.db2.gz WHHLKJUYMQCJMR-FXAWDEMLSA-N 0 1 307.441 4.170 40 0 DIABMN [O-]C1=[NH+][C@H](c2ccc(Cl)cc2)C=C(c2ccc(Cl)cc2)N1 ZINC000000039207 563498576 /nfs/dbraw/zinc/49/85/76/563498576.db2.gz PMMIRNBEUVGZSF-AWEZNQCLSA-N 0 1 319.191 4.388 40 0 DIABMN Cc1ccc([C@H]2Cc3n[nH]c(-c4ccccc4)c3C(=O)C2)s1 ZINC000095117793 563529065 /nfs/dbraw/zinc/52/90/65/563529065.db2.gz LRBMSIOEUILQPW-ZDUSSCGKSA-N 0 1 308.406 4.359 40 0 DIABMN CCOc1ccc(-c2n[nH]c(-c3ccccc3C)n2)cc1OCC ZINC000085385152 563569055 /nfs/dbraw/zinc/56/90/55/563569055.db2.gz KFZKQCWGQZWCDN-UHFFFAOYSA-N 0 1 323.396 4.245 40 0 DIABMN CCOc1ccc(-c2nnc(-c3ccccc3C)[nH]2)cc1OCC ZINC000085385152 563569058 /nfs/dbraw/zinc/56/90/58/563569058.db2.gz KFZKQCWGQZWCDN-UHFFFAOYSA-N 0 1 323.396 4.245 40 0 DIABMN CC(C)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 ZINC000257202752 563790129 /nfs/dbraw/zinc/79/01/29/563790129.db2.gz ANGKOQKVCZMWDR-MRXNPFEDSA-N 0 1 304.821 4.464 40 0 DIABMN CCNc1cc(N2Cc3ccccc3CC2(C)C)nc(C(C)C)n1 ZINC000329041401 563833569 /nfs/dbraw/zinc/83/35/69/563833569.db2.gz SJHBXMHJFXFTQO-UHFFFAOYSA-N 0 1 324.472 4.373 40 0 DIABMN Cc1cc(N2Cc3ccccc3C[C@H]2C)nc(NC2CCCC2)n1 ZINC000329034823 563833722 /nfs/dbraw/zinc/83/37/22/563833722.db2.gz RAKXWPVCIOIRNE-OAHLLOKOSA-N 0 1 322.456 4.091 40 0 DIABMN Nc1cccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)c1 ZINC000216919579 563858839 /nfs/dbraw/zinc/85/88/39/563858839.db2.gz QCJKKIYKIQFEPD-UHFFFAOYSA-N 0 1 322.593 4.228 40 0 DIABMN C[C@@H]1CCCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1 ZINC000004902409 1047626352 /nfs/dbraw/zinc/62/63/52/1047626352.db2.gz CQUBGBZSMXDPTM-MRXNPFEDSA-N 0 1 324.424 4.149 40 0 DIABMN C/C=C/c1ccc(OCc2nc3cccc(C)c3[nH]2)c(OC)c1 ZINC000076556295 185022955 /nfs/dbraw/zinc/02/29/55/185022955.db2.gz LUWIHZSECCQXTE-GQCTYLIASA-N 0 1 308.381 4.492 40 0 DIABMN O=C(OCCN1CCCCC1)c1sc2ccccc2c1Cl ZINC000004744034 181146042 /nfs/dbraw/zinc/14/60/42/181146042.db2.gz WGCYBRYLLNUFMU-UHFFFAOYSA-N 0 1 323.845 4.197 40 0 DIABMN Cc1cc(CN(C)Cc2cccc(-c3ccc(F)cc3)c2)n[nH]1 ZINC000019658534 182135510 /nfs/dbraw/zinc/13/55/10/182135510.db2.gz GBBCGOPABYYZDL-UHFFFAOYSA-N 0 1 309.388 4.156 40 0 DIABMN Cc1ccc(COc2ccc(CNCc3ccco3)cc2)cc1 ZINC000020873785 182250653 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