smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)c1O ZINC000093531282 193264889 /nfs/dbraw/zinc/26/48/89/193264889.db2.gz OHIQSXUVRFRJDY-NSHDSACASA-N 1 1 300.380 0.524 10 10 DCCEMO CO[C@]1(C[NH2+]Cc2cccc(F)c2O)CCS(=O)(=O)C1 ZINC000721254331 662912063 /nfs/dbraw/zinc/91/20/63/662912063.db2.gz JINMFCOGNORVTR-ZDUSSCGKSA-N 1 1 303.355 0.825 10 10 DCCEMO CC[C@H](C(=O)Nc1ccc(N)cc1)N1CC[NH+](CCO)CC1 ZINC000062460749 184238094 /nfs/dbraw/zinc/23/80/94/184238094.db2.gz UEYNGMWCCSARHL-OAHLLOKOSA-N 1 1 306.410 0.596 10 10 DCCEMO COc1cc(O)c(C[N@H+]2CCN3CCOC[C@H]3C2)cc1OC ZINC000368283742 239155634 /nfs/dbraw/zinc/15/56/34/239155634.db2.gz KSOMAACJSYCSMP-CYBMUJFWSA-N 1 1 308.378 0.926 10 10 DCCEMO CC[C@@H](C(=O)Nc1ccc(N)cc1)N1CC[NH+](CCO)CC1 ZINC000062460744 184238039 /nfs/dbraw/zinc/23/80/39/184238039.db2.gz UEYNGMWCCSARHL-HNNXBMFYSA-N 1 1 306.410 0.596 10 10 DCCEMO CO[C@@]1(C[NH2+]Cc2cccc(F)c2O)CCS(=O)(=O)C1 ZINC000721254329 662912166 /nfs/dbraw/zinc/91/21/66/662912166.db2.gz JINMFCOGNORVTR-CYBMUJFWSA-N 1 1 303.355 0.825 10 10 DCCEMO C[C@H](O)C[NH+]1CCN(C(=O)/C=C\c2ccc(O)c(O)c2)CC1 ZINC000588529597 747409082 /nfs/dbraw/zinc/40/90/82/747409082.db2.gz PIELAQNBHHQTHG-FHMRSRPSSA-N 1 1 306.362 0.636 10 10 DCCEMO C[C@@H]1C[N@H+](Cc2ccc(N3CCOCC3)cc2)C[C@@H](C(N)=O)O1 ZINC000092006599 415540563 /nfs/dbraw/zinc/54/05/63/415540563.db2.gz BZCHSSXFFLOJSC-CJNGLKHVSA-N 1 1 319.405 0.598 10 10 DCCEMO C[C@@H]1C[N@@H+](Cc2ccc(N3CCOCC3)cc2)C[C@@H](C(N)=O)O1 ZINC000092006599 415540573 /nfs/dbraw/zinc/54/05/73/415540573.db2.gz BZCHSSXFFLOJSC-CJNGLKHVSA-N 1 1 319.405 0.598 10 10 DCCEMO Cc1ccc(C(=O)N2CC[N@@H+](C[C@@H](C)O)[C@@H](C)C2)c(O)c1O ZINC000182511183 526111637 /nfs/dbraw/zinc/11/16/37/526111637.db2.gz KVIQKTRMXSYTPK-NWDGAFQWSA-N 1 1 308.378 0.933 10 10 DCCEMO Cc1ccc(C(=O)N2CC[N@H+](C[C@@H](C)O)[C@@H](C)C2)c(O)c1O ZINC000182511183 526111645 /nfs/dbraw/zinc/11/16/45/526111645.db2.gz KVIQKTRMXSYTPK-NWDGAFQWSA-N 1 1 308.378 0.933 10 10 DCCEMO COc1cc(C[N@H+]2CC[C@@H](NS(C)(=O)=O)C2)c(O)cc1C ZINC000160211180 657515512 /nfs/dbraw/zinc/51/55/12/657515512.db2.gz BQBYTRGIKZMWIC-GFCCVEGCSA-N 1 1 314.407 0.833 10 10 DCCEMO CCOc1ccc(O)c(C[N@H+]2CC[C@@H](NS(C)(=O)=O)C2)c1 ZINC000093531409 193264883 /nfs/dbraw/zinc/26/48/83/193264883.db2.gz YHERTQZBVOBDJJ-GFCCVEGCSA-N 1 1 314.407 0.914 10 10 DCCEMO COc1ccc(N2CCN(C(=O)[C@H]3[NH2+]CCO[C@@H]3C)CC2)cc1 ZINC000328346091 659542628 /nfs/dbraw/zinc/54/26/28/659542628.db2.gz MFYVXGWSWMVHNJ-CJNGLKHVSA-N 1 1 319.405 0.721 10 10 DCCEMO COc1ccc(O)c(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)c1 ZINC000180333802 524744187 /nfs/dbraw/zinc/74/41/87/524744187.db2.gz ZPILZHXBBNEBMM-NSHDSACASA-N 1 1 300.380 0.524 10 10 DCCEMO COCC[N@H+](Cc1ccc(N2CCOCC2)cc1)[C@@H](C)C(N)=O ZINC000093138094 685110426 /nfs/dbraw/zinc/11/04/26/685110426.db2.gz IJHFYFNLZSSRMP-AWEZNQCLSA-N 1 1 321.421 0.845 10 10 DCCEMO COCC[N@@H+](Cc1ccc(N2CCOCC2)cc1)[C@@H](C)C(N)=O ZINC000093138094 685110429 /nfs/dbraw/zinc/11/04/29/685110429.db2.gz IJHFYFNLZSSRMP-AWEZNQCLSA-N 1 1 321.421 0.845 10 10 DCCEMO CC[C@@H](CO)[NH+]1CCN(C(=O)c2ccc(C)c(O)c2O)CC1 ZINC000182846294 522555737 /nfs/dbraw/zinc/55/57/37/522555737.db2.gz OBGHOOGXIPTNMC-LBPRGKRZSA-N 1 1 308.378 0.935 10 10 DCCEMO COc1cc(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)c(O)cc1C ZINC000160211038 657514969 /nfs/dbraw/zinc/51/49/69/657514969.db2.gz BQBYTRGIKZMWIC-LBPRGKRZSA-N 1 1 314.407 0.833 10 10 DCCEMO C[C@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CC[N@@H+]1CCO ZINC000187259745 669713953 /nfs/dbraw/zinc/71/39/53/669713953.db2.gz OTQHDAFOMPHSSI-PYEVWLCESA-N 1 1 306.362 0.636 10 10 DCCEMO C[C@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CC[N@H+]1CCO ZINC000187259745 669713956 /nfs/dbraw/zinc/71/39/56/669713956.db2.gz OTQHDAFOMPHSSI-PYEVWLCESA-N 1 1 306.362 0.636 10 10 DCCEMO C[C@@H]1CN(C(=O)/C=C\c2ccc(O)c(O)c2)CC[N@@H+]1CCO ZINC000588531481 747408947 /nfs/dbraw/zinc/40/89/47/747408947.db2.gz OTQHDAFOMPHSSI-KTLBGCOUSA-N 1 1 306.362 0.636 10 10 DCCEMO C[C@@H]1CN(C(=O)/C=C\c2ccc(O)c(O)c2)CC[N@H+]1CCO ZINC000588531481 747408950 /nfs/dbraw/zinc/40/89/50/747408950.db2.gz OTQHDAFOMPHSSI-KTLBGCOUSA-N 1 1 306.362 0.636 10 10 DCCEMO COc1cc(C)cc(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)c1O ZINC000164340137 664372934 /nfs/dbraw/zinc/37/29/34/664372934.db2.gz RBUDMEMGTYTDHJ-LBPRGKRZSA-N 1 1 314.407 0.833 10 10 DCCEMO C[N@H+](Cc1cccc(F)c1O)[C@H]1CCN(S(C)(=O)=O)C1 ZINC000292718596 415848481 /nfs/dbraw/zinc/84/84/81/415848481.db2.gz DYDIATYPBBXYFH-NSHDSACASA-N 1 1 302.371 0.997 10 10 DCCEMO C[N@@H+](Cc1cccc(F)c1O)[C@H]1CCN(S(C)(=O)=O)C1 ZINC000292718596 415848487 /nfs/dbraw/zinc/84/84/87/415848487.db2.gz DYDIATYPBBXYFH-NSHDSACASA-N 1 1 302.371 0.997 10 10 DCCEMO COc1ccc(O)c(C[N@H+]2CC[C@@H](NS(C)(=O)=O)C2)c1 ZINC000180333823 524746162 /nfs/dbraw/zinc/74/61/62/524746162.db2.gz ZPILZHXBBNEBMM-LLVKDONJSA-N 1 1 300.380 0.524 10 10 DCCEMO CCOc1ccc(O)c(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)c1 ZINC000093531408 193265643 /nfs/dbraw/zinc/26/56/43/193265643.db2.gz YHERTQZBVOBDJJ-LBPRGKRZSA-N 1 1 314.407 0.914 10 10 DCCEMO C[C@@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CC[N@@H+]1CCO ZINC000187259728 659299078 /nfs/dbraw/zinc/29/90/78/659299078.db2.gz OTQHDAFOMPHSSI-OGOUPESXSA-N 1 1 306.362 0.636 10 10 DCCEMO C[C@@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CC[N@H+]1CCO ZINC000187259728 659299086 /nfs/dbraw/zinc/29/90/86/659299086.db2.gz OTQHDAFOMPHSSI-OGOUPESXSA-N 1 1 306.362 0.636 10 10 DCCEMO COc1cccc(C[N@H+]2CC[C@@H](NS(C)(=O)=O)C2)c1O ZINC000093531283 193265218 /nfs/dbraw/zinc/26/52/18/193265218.db2.gz OHIQSXUVRFRJDY-LLVKDONJSA-N 1 1 300.380 0.524 10 10 DCCEMO CN(C)c1ccc(CN(C)C(=O)C[N@H+]2C[C@H](O)C[C@@H]2CO)cc1 ZINC000179184079 396223752 /nfs/dbraw/zinc/22/37/52/396223752.db2.gz KIGYHLAVMYKYKO-HZPDHXFCSA-N 1 1 321.421 0.139 10 10 DCCEMO CCOc1cccc(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)c1O ZINC000093531045 193265476 /nfs/dbraw/zinc/26/54/76/193265476.db2.gz DAQJZIJRFLLMDN-LBPRGKRZSA-N 1 1 314.407 0.914 10 10 DCCEMO CCOc1cccc(C[N@H+]2CC[C@@H](NS(C)(=O)=O)C2)c1O ZINC000093531046 193265648 /nfs/dbraw/zinc/26/56/48/193265648.db2.gz DAQJZIJRFLLMDN-GFCCVEGCSA-N 1 1 314.407 0.914 10 10 DCCEMO COc1ccc(N2CCN(C(=O)C[N@@H+](C)[C@@H](C)CO)CC2)cc1 ZINC000118955914 395865725 /nfs/dbraw/zinc/86/57/25/395865725.db2.gz CDVCRIRNIMTJNS-AWEZNQCLSA-N 1 1 321.421 0.656 10 10 DCCEMO CN(C)c1ccc(CN(C)C(=O)C[N@H+]2C[C@@H](O)C[C@@H]2CO)cc1 ZINC000179184090 396223768 /nfs/dbraw/zinc/22/37/68/396223768.db2.gz KIGYHLAVMYKYKO-CVEARBPZSA-N 1 1 321.421 0.139 10 10 DCCEMO COc1cc(C)cc(C[N@H+]2CC[C@@H](NS(C)(=O)=O)C2)c1O ZINC000164340278 664372757 /nfs/dbraw/zinc/37/27/57/664372757.db2.gz RBUDMEMGTYTDHJ-GFCCVEGCSA-N 1 1 314.407 0.833 10 10 DCCEMO COc1ccc(N2CCC[N@H+]([C@H]3CC(=O)N(C)C3=O)CC2)cc1 ZINC000128786948 415901291 /nfs/dbraw/zinc/90/12/91/415901291.db2.gz UNWVJVWAFLAHGS-HNNXBMFYSA-N 1 1 317.389 0.965 10 10 DCCEMO C[C@H]1CN(C(=O)/C=C\c2ccc(O)c(O)c2)CC[N@@H+]1CCO ZINC000588531480 747408980 /nfs/dbraw/zinc/40/89/80/747408980.db2.gz OTQHDAFOMPHSSI-FHMRSRPSSA-N 1 1 306.362 0.636 10 10 DCCEMO C[C@H]1CN(C(=O)/C=C\c2ccc(O)c(O)c2)CC[N@H+]1CCO ZINC000588531480 747408982 /nfs/dbraw/zinc/40/89/82/747408982.db2.gz OTQHDAFOMPHSSI-FHMRSRPSSA-N 1 1 306.362 0.636 10 10 DCCEMO CC[C@H](CO)[NH+]1CCN(C(=O)c2ccc(C)c(O)c2O)CC1 ZINC000182846314 522204159 /nfs/dbraw/zinc/20/41/59/522204159.db2.gz OBGHOOGXIPTNMC-GFCCVEGCSA-N 1 1 308.378 0.935 10 10 DCCEMO C[C@@H]1C[N@H+](Cc2ccc(N3CCOCC3)cc2)C[C@H](C(N)=O)O1 ZINC000092006595 415539611 /nfs/dbraw/zinc/53/96/11/415539611.db2.gz BZCHSSXFFLOJSC-CZUORRHYSA-N 1 1 319.405 0.598 10 10 DCCEMO C[C@@H]1C[N@@H+](Cc2ccc(N3CCOCC3)cc2)C[C@H](C(N)=O)O1 ZINC000092006595 415539615 /nfs/dbraw/zinc/53/96/15/415539615.db2.gz BZCHSSXFFLOJSC-CZUORRHYSA-N 1 1 319.405 0.598 10 10 DCCEMO CC(=O)c1cc(F)cc(CN2CC[N@H+]3C[C@H](O)C[C@H]3C2)c1O ZINC000405284493 774157208 /nfs/dbraw/zinc/15/72/08/774157208.db2.gz VIZMOPJJQIZRIZ-UONOGXRCSA-N 1 1 308.353 0.985 10 10 DCCEMO C[C@H](C(=O)N(C)CC(=O)NC1CC1)[N@@H+](C)Cc1ccccc1O ZINC000109773712 670969865 /nfs/dbraw/zinc/96/98/65/670969865.db2.gz TZCCKPVPKJRWQH-GFCCVEGCSA-N 1 1 319.405 0.950 10 10 DCCEMO CN(C)c1ccc(CNC(=O)CN2C[C@@H]3C[N@H+](C)C[C@@H]3C2)cc1 ZINC000193625970 416318754 /nfs/dbraw/zinc/31/87/54/416318754.db2.gz CYMSOPPQNNPIGJ-IYBDPMFKSA-N 1 1 316.449 0.862 10 10 DCCEMO C[C@@H](C(=O)N(C)CC(=O)NC1CC1)[N@@H+](C)Cc1ccccc1O ZINC000109773710 670970064 /nfs/dbraw/zinc/97/00/64/670970064.db2.gz TZCCKPVPKJRWQH-LBPRGKRZSA-N 1 1 319.405 0.950 10 10 DCCEMO CC[C@H](O)C[NH+]1CCN(C(=O)c2ccc(C)c(O)c2O)CC1 ZINC000179484994 396227714 /nfs/dbraw/zinc/22/77/14/396227714.db2.gz BNUULDFMINHAIA-LBPRGKRZSA-N 1 1 308.378 0.935 10 10 DCCEMO COc1cc(O)c(CN2CC[N@@H+](CCO)[C@@H](C)C2)cc1OC ZINC000190237525 670399888 /nfs/dbraw/zinc/39/98/88/670399888.db2.gz DNMKWNPIPPNZDZ-LBPRGKRZSA-N 1 1 310.394 0.908 10 10 DCCEMO COc1cc(O)c(C[N@@H+]2CCN(CCO)[C@@H](C)C2)cc1OC ZINC000190237525 670399891 /nfs/dbraw/zinc/39/98/91/670399891.db2.gz DNMKWNPIPPNZDZ-LBPRGKRZSA-N 1 1 310.394 0.908 10 10 DCCEMO COc1cc(O)c(C[N@H+]2CCN(CCO)[C@@H](C)C2)cc1OC ZINC000190237525 670399893 /nfs/dbraw/zinc/39/98/93/670399893.db2.gz DNMKWNPIPPNZDZ-LBPRGKRZSA-N 1 1 310.394 0.908 10 10 DCCEMO C[C@@H](O)C[NH+]1CCN(C(=O)/C=C\c2ccc(O)c(O)c2)CC1 ZINC000588538538 747417485 /nfs/dbraw/zinc/41/74/85/747417485.db2.gz PIELAQNBHHQTHG-KTLBGCOUSA-N 1 1 306.362 0.636 10 10 DCCEMO CC[C@@H](O)C[NH+]1CCN(C(=O)c2ccc(C)c(O)c2O)CC1 ZINC000179485002 396227766 /nfs/dbraw/zinc/22/77/66/396227766.db2.gz BNUULDFMINHAIA-GFCCVEGCSA-N 1 1 308.378 0.935 10 10 DCCEMO Cc1ccc(C(=O)N2CC[N@@H+](C[C@@H](C)O)[C@H](C)C2)c(O)c1O ZINC000182511071 526113098 /nfs/dbraw/zinc/11/30/98/526113098.db2.gz KVIQKTRMXSYTPK-VXGBXAGGSA-N 1 1 308.378 0.933 10 10 DCCEMO Cc1ccc(C(=O)N2CC[N@H+](C[C@@H](C)O)[C@H](C)C2)c(O)c1O ZINC000182511071 526113107 /nfs/dbraw/zinc/11/31/07/526113107.db2.gz KVIQKTRMXSYTPK-VXGBXAGGSA-N 1 1 308.378 0.933 10 10 DCCEMO COc1cc(O)c(CN2CC[N@@H+](CCO)[C@H](C)C2)cc1OC ZINC000190237508 670399904 /nfs/dbraw/zinc/39/99/04/670399904.db2.gz DNMKWNPIPPNZDZ-GFCCVEGCSA-N 1 1 310.394 0.908 10 10 DCCEMO COc1cc(O)c(C[N@@H+]2CCN(CCO)[C@H](C)C2)cc1OC ZINC000190237508 670399907 /nfs/dbraw/zinc/39/99/07/670399907.db2.gz DNMKWNPIPPNZDZ-GFCCVEGCSA-N 1 1 310.394 0.908 10 10 DCCEMO COc1cc(O)c(C[N@H+]2CCN(CCO)[C@H](C)C2)cc1OC ZINC000190237508 670399910 /nfs/dbraw/zinc/39/99/10/670399910.db2.gz DNMKWNPIPPNZDZ-GFCCVEGCSA-N 1 1 310.394 0.908 10 10 DCCEMO COCC[N@H+](Cc1ccc(N2CCOCC2)cc1)[C@H](C)C(N)=O ZINC000093138100 685110578 /nfs/dbraw/zinc/11/05/78/685110578.db2.gz IJHFYFNLZSSRMP-CQSZACIVSA-N 1 1 321.421 0.845 10 10 DCCEMO COCC[N@@H+](Cc1ccc(N2CCOCC2)cc1)[C@H](C)C(N)=O ZINC000093138100 685110582 /nfs/dbraw/zinc/11/05/82/685110582.db2.gz IJHFYFNLZSSRMP-CQSZACIVSA-N 1 1 321.421 0.845 10 10 DCCEMO C[N@H+](Cc1cccc(F)c1O)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000292718592 415849860 /nfs/dbraw/zinc/84/98/60/415849860.db2.gz DYDIATYPBBXYFH-LLVKDONJSA-N 1 1 302.371 0.997 10 10 DCCEMO C[N@@H+](Cc1cccc(F)c1O)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000292718592 415849865 /nfs/dbraw/zinc/84/98/65/415849865.db2.gz DYDIATYPBBXYFH-LLVKDONJSA-N 1 1 302.371 0.997 10 10 DCCEMO COc1ccc(N2CCC[N@H+]([C@@H]3CC(=O)N(C)C3=O)CC2)cc1 ZINC000128787159 415901797 /nfs/dbraw/zinc/90/17/97/415901797.db2.gz UNWVJVWAFLAHGS-OAHLLOKOSA-N 1 1 317.389 0.965 10 10 DCCEMO