smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@H]1C(=O)NCC[N@@H+]1Cc1cc(F)ccc1O ZINC000180070423 357241042 /nfs/dbraw/zinc/24/10/42/357241042.db2.gz JUBUDINVEZWAEM-ZDUSSCGKSA-N -1 2 266.316 1.488 20 10 CDCDLM C[C@@H](Cn1cc[nH+]c1)NC(=O)c1cccc(O)c1O ZINC000126307952 681841348 /nfs/dbraw/zinc/84/13/48/681841348.db2.gz JDQDMAGOXCLXBP-VIFPVBQESA-N -1 2 261.281 1.113 20 10 CDCDLM C[C@H]1C[N@H+](Cc2c(O)cccc2Cl)CC(=O)N1 ZINC000294910446 378660604 /nfs/dbraw/zinc/66/06/04/378660604.db2.gz DYHMTRUSJMAJFK-QMMMGPOBSA-N -1 2 254.717 1.366 20 10 CDCDLM NC(=O)N1CCC[N@H+](Cc2cc(F)cc(F)c2O)CC1 ZINC000893988018 618238347 /nfs/dbraw/zinc/23/83/47/618238347.db2.gz XFGOFVVKRWKBPH-UHFFFAOYSA-N -1 2 285.294 1.257 20 10 CDCDLM CO[C@@H]1C[N@@H+](Cc2cccc(Cl)c2O)C[C@H]1O ZINC000825017541 687306523 /nfs/dbraw/zinc/30/65/23/687306523.db2.gz UFWKACOFGORYGA-GHMZBOCLSA-N -1 2 257.717 1.237 20 10 CDCDLM O=C(C1=CC(=O)CS1)N1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1 ZINC000732289052 575087194 /nfs/dbraw/zinc/08/71/94/575087194.db2.gz KCHSRGOZQXIVOT-NEPJUHHUSA-N -1 2 296.392 1.125 20 10 CDCDLM C[C@@H](O)C[N@H+]1CCN(Cc2cccc(Cl)c2O)[C@@H](C)C1 ZINC000281129854 367593793 /nfs/dbraw/zinc/59/37/93/367593793.db2.gz YEKPLKSSWVHKDE-NWDGAFQWSA-N -1 2 298.814 1.933 20 10 CDCDLM C[C@H](CS(C)(=O)=O)[N@@H+](C)Cc1cc(F)ccc1O ZINC000180150626 728395869 /nfs/dbraw/zinc/39/58/69/728395869.db2.gz HSPLUADRLKFUKW-SECBINFHSA-N -1 2 275.345 1.396 20 10 CDCDLM CC[C@@H]1C(=O)N(CC)CC[N@@H+]1Cc1cc(F)ccc1O ZINC000779218941 728517723 /nfs/dbraw/zinc/51/77/23/728517723.db2.gz WTEQJBWDDQHEHO-CYBMUJFWSA-N -1 2 280.343 1.974 20 10 CDCDLM O=S1(=O)CC[C@H]([N@@H+](Cc2cc(F)ccc2O)C2CC2)C1 ZINC000179935474 729387339 /nfs/dbraw/zinc/38/73/39/729387339.db2.gz VOGIWJFHINJVKO-ZDUSSCGKSA-N -1 2 299.367 1.683 20 10 CDCDLM CC(C)[C@@H]1C(=O)NCC[N@@H+]1Cc1cc(F)ccc1O ZINC000180070407 357240823 /nfs/dbraw/zinc/24/08/23/357240823.db2.gz JUBUDINVEZWAEM-CYBMUJFWSA-N -1 2 266.316 1.488 20 10 CDCDLM CCC[N@H+](CC(N)=O)Cc1ccc([N+](=O)[O-])c(OC)c1O ZINC000814177837 618701468 /nfs/dbraw/zinc/70/14/68/618701468.db2.gz QPNWGHUMFBLWLV-UHFFFAOYSA-N -1 2 297.311 1.006 20 10 CDCDLM OC[C@@H]1C[C@@H](F)C[N@@H+]1Cc1ccc(Cl)cc1O ZINC001140461829 936712373 /nfs/dbraw/zinc/71/23/73/936712373.db2.gz URKPNXJIUKKDMA-MNOVXSKESA-N -1 2 259.708 1.950 20 10 CDCDLM C[N@H+](CCS(C)(=O)=O)Cc1cc(Cl)ccc1O ZINC000156085894 747317766 /nfs/dbraw/zinc/31/77/66/747317766.db2.gz WDTXJVITFOKUPD-UHFFFAOYSA-N -1 2 277.773 1.522 20 10 CDCDLM Oc1cccc(F)c1C[N@@H+]1CCO[C@]2(CCOC2)C1 ZINC001137832655 936418100 /nfs/dbraw/zinc/41/81/00/936418100.db2.gz CJCUXKXOFCGRHR-CQSZACIVSA-N -1 2 267.300 1.523 20 10 CDCDLM CC(C)(C)[NH+]1CC(NC(=O)c2ccc(O)c(O)c2Cl)C1 ZINC001193247427 923563868 /nfs/dbraw/zinc/56/38/68/923563868.db2.gz YTOJCNVOFKJXGX-UHFFFAOYSA-N -1 2 298.770 1.964 20 10 CDCDLM C[N@@H+]1CCC[C@@H]2C[NH+](Cc3ccc(C(=O)[O-])cc3O)C[C@@H]21 ZINC001231454286 942898194 /nfs/dbraw/zinc/89/81/94/942898194.db2.gz PKKYFEHSPRLIAD-OCCSQVGLSA-N -1 2 290.363 1.616 20 10 CDCDLM C[N@H+]1CCC[C@@H]2C[NH+](Cc3ccc(C(=O)[O-])cc3O)C[C@@H]21 ZINC001231454286 942898196 /nfs/dbraw/zinc/89/81/96/942898196.db2.gz PKKYFEHSPRLIAD-OCCSQVGLSA-N -1 2 290.363 1.616 20 10 CDCDLM C[C@@H](O)C[N@H+]1CCN(Cc2cccc(Cl)c2O)[C@H](C)C1 ZINC000281129859 367593771 /nfs/dbraw/zinc/59/37/71/367593771.db2.gz YEKPLKSSWVHKDE-VXGBXAGGSA-N -1 2 298.814 1.933 20 10 CDCDLM NC(=O)C1CC[NH+](Cc2cc(Cl)cc(F)c2O)CC1 ZINC000775638171 771925678 /nfs/dbraw/zinc/92/56/78/771925678.db2.gz BUZARZQAPXSTNN-UHFFFAOYSA-N -1 2 286.734 1.882 20 10 CDCDLM CN1CC[C@@]2(CCC[N@H+]2Cc2cc(F)c(F)cc2O)C1=O ZINC001273379413 926548040 /nfs/dbraw/zinc/54/80/40/926548040.db2.gz WDZQMZXBEFHJLY-HNNXBMFYSA-N -1 2 296.317 1.867 20 10 CDCDLM NC(=O)CC1C[NH+](Cc2cc(Cl)c(F)cc2O)C1 ZINC000297388061 371987651 /nfs/dbraw/zinc/98/76/51/371987651.db2.gz KIRODTXYVZVAFM-UHFFFAOYSA-N -1 2 272.707 1.492 20 10 CDCDLM CS(=O)(=O)C1CC[NH+](Cc2cc(F)ccc2O)CC1 ZINC000388856541 796843600 /nfs/dbraw/zinc/84/36/00/796843600.db2.gz ZTJIBTZSIWRCMH-UHFFFAOYSA-N -1 2 287.356 1.540 20 10 CDCDLM CC(=O)c1cc(F)cc(C[N@@H+]2CCSC[C@@H]2CO)c1O ZINC000388399952 936642848 /nfs/dbraw/zinc/64/28/48/936642848.db2.gz VCNKBJLXRLVMEH-LBPRGKRZSA-N -1 2 299.367 1.644 20 10 CDCDLM C[C@@H]([NH2+]Cc1cnnn1C)c1cc([N+](=O)[O-])ccc1O ZINC000287167643 369109561 /nfs/dbraw/zinc/10/95/61/369109561.db2.gz BYWUIEYTZZIRON-MRVPVSSYSA-N -1 2 277.284 1.280 20 10 CDCDLM O=C(C1=CC(=O)CS1)N1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 ZINC000732289060 575087082 /nfs/dbraw/zinc/08/70/82/575087082.db2.gz KCHSRGOZQXIVOT-VXGBXAGGSA-N -1 2 296.392 1.125 20 10 CDCDLM C[C@@H](O)CN1CC[N@@H+](Cc2cc(F)ccc2O)[C@@H](C)C1 ZINC000284278512 391481862 /nfs/dbraw/zinc/48/18/62/391481862.db2.gz HKNBGAHIQMJJRL-NWDGAFQWSA-N -1 2 282.359 1.418 20 10 CDCDLM CCCOc1ccc(C[N@@H+]2CC(=O)NCC2(C)C)c(O)c1 ZINC000282894618 368090234 /nfs/dbraw/zinc/09/02/34/368090234.db2.gz ZOYYLUWFDQSFIW-UHFFFAOYSA-N -1 2 292.379 1.891 20 10 CDCDLM Oc1c(C[N@H+]2CCOC[C@H](O)C2)cccc1C(F)(F)F ZINC001233415566 943580181 /nfs/dbraw/zinc/58/01/81/943580181.db2.gz AVVLTDXFLHKOMP-SNVBAGLBSA-N -1 2 291.269 1.604 20 10 CDCDLM O=C(C1=CC(=O)CS1)N1CC[NH+]([C@H]2CCC[C@@H]2O)CC1 ZINC000732289057 575087088 /nfs/dbraw/zinc/08/70/88/575087088.db2.gz KCHSRGOZQXIVOT-RYUDHWBXSA-N -1 2 296.392 1.125 20 10 CDCDLM C[C@H](O)C[NH+]1CCN(Cc2cc(F)cc(F)c2O)CC1 ZINC000893999369 618241382 /nfs/dbraw/zinc/24/13/82/618241382.db2.gz CGVOGMTVLBJTCW-JTQLQIEISA-N -1 2 286.322 1.169 20 10 CDCDLM C[N@@H+]1CCC[C@@H]2C[NH+](Cc3ccc(C(=O)[O-])cc3O)C[C@H]21 ZINC001231454289 942898250 /nfs/dbraw/zinc/89/82/50/942898250.db2.gz PKKYFEHSPRLIAD-TZMCWYRMSA-N -1 2 290.363 1.616 20 10 CDCDLM C[N@H+]1CCC[C@@H]2C[NH+](Cc3ccc(C(=O)[O-])cc3O)C[C@H]21 ZINC001231454289 942898254 /nfs/dbraw/zinc/89/82/54/942898254.db2.gz PKKYFEHSPRLIAD-TZMCWYRMSA-N -1 2 290.363 1.616 20 10 CDCDLM CNC(=O)N[C@H]1CCC[N@H+](Cc2cc(F)c(F)cc2O)C1 ZINC001142530244 937028202 /nfs/dbraw/zinc/02/82/02/937028202.db2.gz AUEJMHAWHGHPCV-JTQLQIEISA-N -1 2 299.321 1.564 20 10 CDCDLM C[C@H]1C[N@H+](Cc2cccc(F)c2[O-])C[C@@H](C(=O)[O-])O1 ZINC001599929261 985276707 /nfs/dbraw/zinc/27/67/07/985276707.db2.gz CPYNRMIIDVIWIW-KWQFWETISA-N -1 2 269.272 1.205 20 10 CDCDLM C[C@H]1C[N@@H+](Cc2cccc(F)c2[O-])C[C@@H](C(=O)[O-])O1 ZINC001599929261 985276718 /nfs/dbraw/zinc/27/67/18/985276718.db2.gz CPYNRMIIDVIWIW-KWQFWETISA-N -1 2 269.272 1.205 20 10 CDCDLM O=C(C1=CC(=O)CS1)N1CC[NH+]([C@H]2CCC[C@H]2O)CC1 ZINC000732289055 575087120 /nfs/dbraw/zinc/08/71/20/575087120.db2.gz KCHSRGOZQXIVOT-NWDGAFQWSA-N -1 2 296.392 1.125 20 10 CDCDLM COC(=O)[C@@H]1C[N@H+](Cc2cccc(Cl)c2O)CCCO1 ZINC001231914865 943053550 /nfs/dbraw/zinc/05/35/50/943053550.db2.gz SVMGFKKSCBANOM-LBPRGKRZSA-N -1 2 299.754 1.810 20 10 CDCDLM CC[C@@H]1C(=O)NCC[N@@H+]1Cc1cc(F)ccc1O ZINC000180068348 357240626 /nfs/dbraw/zinc/24/06/26/357240626.db2.gz RJOXGNHCYIDKGZ-LLVKDONJSA-N -1 2 252.289 1.242 20 10 CDCDLM C[C@H]1C[N@@H+](Cc2cc(F)cc(Cl)c2O)C[C@@H]1O ZINC001237807325 944957986 /nfs/dbraw/zinc/95/79/86/944957986.db2.gz HVGXYIWTMUWOSR-CPCISQLKSA-N -1 2 259.708 1.997 20 10 CDCDLM CC(C)C[N@@H+](CC(N)=O)Cc1cccc(Cl)c1O ZINC000124539861 360376623 /nfs/dbraw/zinc/37/66/23/360376623.db2.gz JTBZPVASGDSNLM-UHFFFAOYSA-N -1 2 270.760 1.989 20 10 CDCDLM COC(=O)C[N@H+](Cc1ccccc1O)C[C@H]1CCCO1 ZINC000072952762 482452583 /nfs/dbraw/zinc/45/25/83/482452583.db2.gz ZNDJHEPVZMZRKK-CYBMUJFWSA-N -1 2 279.336 1.546 20 10 CDCDLM Cn1nccc1[C@@H]1C[N@H+](Cc2cc(F)ccc2O)CCO1 ZINC000897562906 620997572 /nfs/dbraw/zinc/99/75/72/620997572.db2.gz HWMQYAPMJUMZRZ-HNNXBMFYSA-N -1 2 291.326 1.838 20 10 CDCDLM C[C@]1(O)COCC[N@H+](Cc2cc(F)c(F)cc2O)C1 ZINC001142508910 937024971 /nfs/dbraw/zinc/02/49/71/937024971.db2.gz PPBBAQXKUDSHRI-CYBMUJFWSA-N -1 2 273.279 1.254 20 10 CDCDLM COc1c(O)c(C[NH+]2CC3(CC3)C2)ccc1[N+](=O)[O-] ZINC000824533138 688204309 /nfs/dbraw/zinc/20/43/09/688204309.db2.gz BISGZWPJKLHBBS-UHFFFAOYSA-N -1 2 264.281 1.905 20 10 CDCDLM CC[C@H]1C(=O)NCC[N@@H+]1Cc1cc(F)ccc1O ZINC000180068365 357240999 /nfs/dbraw/zinc/24/09/99/357240999.db2.gz RJOXGNHCYIDKGZ-NSHDSACASA-N -1 2 252.289 1.242 20 10 CDCDLM COC(=O)[C@@H]1[C@H](O)CCC[N@@H+]1Cc1cc(F)ccc1O ZINC000188787842 357937286 /nfs/dbraw/zinc/93/72/86/357937286.db2.gz YPGUNYQQPGBQBA-OLZOCXBDSA-N -1 2 283.299 1.030 20 10 CDCDLM C[C@@]1(O)COCC[N@H+](Cc2cc(F)c(F)cc2O)C1 ZINC001142508911 937024910 /nfs/dbraw/zinc/02/49/10/937024910.db2.gz PPBBAQXKUDSHRI-ZDUSSCGKSA-N -1 2 273.279 1.254 20 10 CDCDLM COCC[NH+]1CCN(Cc2cc(F)cc(F)c2O)CC1 ZINC000893916162 618172679 /nfs/dbraw/zinc/17/26/79/618172679.db2.gz DNNCDLXFYPMBEC-UHFFFAOYSA-N -1 2 286.322 1.434 20 10 CDCDLM NC(=O)N[C@@H]1CC[N@H+](Cc2cc(Cl)c(F)cc2O)C1 ZINC000816521329 735069130 /nfs/dbraw/zinc/06/91/30/735069130.db2.gz MPOQVLQCYDTMJC-MRVPVSSYSA-N -1 2 287.722 1.427 20 10 CDCDLM C[C@H](O)C[N@H+]1CCN(Cc2cccc(Cl)c2O)[C@@H](C)C1 ZINC000281129857 367593926 /nfs/dbraw/zinc/59/39/26/367593926.db2.gz YEKPLKSSWVHKDE-RYUDHWBXSA-N -1 2 298.814 1.933 20 10 CDCDLM CC[N@H+]1CCN(C(=O)c2c(F)ccc(O)c2O)C[C@H]1C ZINC000827311180 740817090 /nfs/dbraw/zinc/81/70/90/740817090.db2.gz WPAGCIFNLPAPMJ-SECBINFHSA-N -1 2 282.315 1.403 20 10 CDCDLM COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1Cc1cc(Cl)ccc1O ZINC000093103148 360290315 /nfs/dbraw/zinc/29/03/15/360290315.db2.gz UOECOFYSRYGQQA-MNOVXSKESA-N -1 2 285.727 1.154 20 10 CDCDLM C[C@H]([NH2+][C@@H]1COC[C@H]1O)c1ccc(F)c(F)c1O ZINC000296086463 378716848 /nfs/dbraw/zinc/71/68/48/378716848.db2.gz XTEZOOGQUGRLKM-WQGWLQIFSA-N -1 2 259.252 1.081 20 10 CDCDLM COCC[NH+](CCOC)Cc1ccc(F)c(F)c1O ZINC000703594212 756485990 /nfs/dbraw/zinc/48/59/90/756485990.db2.gz NUAPAVCFRCFITE-UHFFFAOYSA-N -1 2 275.295 1.765 20 10 CDCDLM CS(=O)(=O)[C@H]1CC[N@H+](Cc2c(O)cccc2Cl)C1 ZINC000282674061 367985408 /nfs/dbraw/zinc/98/54/08/367985408.db2.gz HTQDQZWDUQOFQC-VIFPVBQESA-N -1 2 289.784 1.665 20 10 CDCDLM C[C@H](O)C[N@H+]1CCN(Cc2cccc(Cl)c2O)[C@H](C)C1 ZINC000281129850 367593575 /nfs/dbraw/zinc/59/35/75/367593575.db2.gz YEKPLKSSWVHKDE-NEPJUHHUSA-N -1 2 298.814 1.933 20 10 CDCDLM Cn1nccc1[C@H]1C[N@H+](Cc2cc(F)ccc2O)CCO1 ZINC000897562908 620997638 /nfs/dbraw/zinc/99/76/38/620997638.db2.gz HWMQYAPMJUMZRZ-OAHLLOKOSA-N -1 2 291.326 1.838 20 10 CDCDLM Oc1c(C[N@H+]2CCOC[C@@H](O)C2)cccc1C(F)(F)F ZINC001233415565 943579617 /nfs/dbraw/zinc/57/96/17/943579617.db2.gz AVVLTDXFLHKOMP-JTQLQIEISA-N -1 2 291.269 1.604 20 10 CDCDLM Cc1cc(Cl)cc(C[N@@H+]2CCN3C(=O)OC[C@H]3C2)c1O ZINC000378440826 329050369 /nfs/dbraw/zinc/05/03/69/329050369.db2.gz CPGBKSAVYIUDEB-GFCCVEGCSA-N -1 2 296.754 1.990 20 10 CDCDLM CNC(=O)N[C@H]1CCC[N@H+](Cc2cccc(Cl)c2O)C1 ZINC001231914159 943054398 /nfs/dbraw/zinc/05/43/98/943054398.db2.gz ZISCBYRDDGIVAH-NSHDSACASA-N -1 2 297.786 1.939 20 10 CDCDLM C[N@H+](Cc1cccc(Cl)c1O)[C@H]1CCNC1=O ZINC000775745224 924995863 /nfs/dbraw/zinc/99/58/63/924995863.db2.gz RVTZPZMMAJFMGP-JTQLQIEISA-N -1 2 254.717 1.366 20 10 CDCDLM Cc1[nH+]ccn1CCNC(=O)c1cc(O)c(O)c(Cl)c1 ZINC001193625375 923815578 /nfs/dbraw/zinc/81/55/78/923815578.db2.gz HPRZQSLWVJGUCT-UHFFFAOYSA-N -1 2 295.726 1.686 20 10 CDCDLM Oc1c(Cl)cccc1C[N@@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000158029082 362188611 /nfs/dbraw/zinc/18/86/11/362188611.db2.gz TZMNXZJXBRXODI-CYBMUJFWSA-N -1 2 296.798 1.952 20 10 CDCDLM CCN(C(=O)c1ccc(O)c(O)c1Cl)C1C[NH+](C)C1 ZINC001193232453 923552870 /nfs/dbraw/zinc/55/28/70/923552870.db2.gz KEZIOMRJBHLSSS-UHFFFAOYSA-N -1 2 284.743 1.527 20 10 CDCDLM Cn1cnnc1C[N@@H+](C)Cc1c(O)ccc2ccncc21 ZINC000808214667 698421850 /nfs/dbraw/zinc/42/18/50/698421850.db2.gz PQOAMBRMUQOFKV-UHFFFAOYSA-N -1 2 283.335 1.701 20 10 CDCDLM Oc1cccc(F)c1C[N@@H+]1CCO[C@@]2(CCOC2)C1 ZINC001137832654 936417488 /nfs/dbraw/zinc/41/74/88/936417488.db2.gz CJCUXKXOFCGRHR-AWEZNQCLSA-N -1 2 267.300 1.523 20 10 CDCDLM CC(=O)N[C@@H]1CC[N@H+](Cc2cc(F)cc(C(C)=O)c2O)C1 ZINC000228301340 706241295 /nfs/dbraw/zinc/24/12/95/706241295.db2.gz PVVMVUQLJHNTLO-CYBMUJFWSA-N -1 2 294.326 1.444 20 10 CDCDLM C[NH+](C)C[C@@H]1CN(Cc2ccc(F)c(F)c2O)CCO1 ZINC000876516825 712472998 /nfs/dbraw/zinc/47/29/98/712472998.db2.gz WBHMBYQBTCHGRY-LLVKDONJSA-N -1 2 286.322 1.433 20 10 CDCDLM C[C@H]([NH2+]Cc1nnn(C)n1)c1ccc2ccccc2c1O ZINC000398099486 936709593 /nfs/dbraw/zinc/70/95/93/936709593.db2.gz HARNPRWHGPGJLK-JTQLQIEISA-N -1 2 283.335 1.920 20 10 CDCDLM COC(=O)[C@H]1C[N@H+](Cc2cccc(Cl)c2O)CCCO1 ZINC001231914864 943054464 /nfs/dbraw/zinc/05/44/64/943054464.db2.gz SVMGFKKSCBANOM-GFCCVEGCSA-N -1 2 299.754 1.810 20 10 CDCDLM COC(=O)[C@H]1C[C@@H](O)C[N@@H+]1Cc1cc(Cl)ccc1O ZINC000187569343 329359221 /nfs/dbraw/zinc/35/92/21/329359221.db2.gz UOECOFYSRYGQQA-GHMZBOCLSA-N -1 2 285.727 1.154 20 10 CDCDLM CCOc1ccc(C[N@H+](CCOC)CC(=O)OC)c(O)c1 ZINC000769421991 576353013 /nfs/dbraw/zinc/35/30/13/576353013.db2.gz DODPKSZVDBNYSL-UHFFFAOYSA-N -1 2 297.351 1.412 20 10 CDCDLM CN(C)C(=O)[C@]12C[C@H]1CC[N@@H+]2Cc1c(O)cccc1F ZINC001277488848 942792908 /nfs/dbraw/zinc/79/29/08/942792908.db2.gz KUQKKXUELPUFFQ-BMIGLBTASA-N 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