smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(C[N@@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)cc1 ZINC000091865742 193120397 /nfs/dbraw/zinc/12/03/97/193120397.db2.gz YBWHGXZTEJUIKF-CQSZACIVSA-N 1 1 302.378 -0.105 20 10 DBCDMO CN(C)c1ccc(C[N@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)cc1 ZINC000091865742 193120399 /nfs/dbraw/zinc/12/03/99/193120399.db2.gz YBWHGXZTEJUIKF-CQSZACIVSA-N 1 1 302.378 -0.105 20 10 DBCDMO COc1ccc(O)c(C[N@@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)c1 ZINC000271819137 377510026 /nfs/dbraw/zinc/51/00/26/377510026.db2.gz NACZJPBVWXLCOK-NSHDSACASA-N 1 1 305.334 -0.457 20 10 DBCDMO COc1ccc(O)c(C[N@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)c1 ZINC000271819137 377510030 /nfs/dbraw/zinc/51/00/30/377510030.db2.gz NACZJPBVWXLCOK-NSHDSACASA-N 1 1 305.334 -0.457 20 10 DBCDMO COc1cc(C)cc(C[N@@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)c1O ZINC000894083789 670598101 /nfs/dbraw/zinc/59/81/01/670598101.db2.gz FVYIREVTQLIPRN-GFCCVEGCSA-N 1 1 319.361 -0.148 20 10 DBCDMO COc1cc(C)cc(C[N@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)c1O ZINC000894083789 670598108 /nfs/dbraw/zinc/59/81/08/670598108.db2.gz FVYIREVTQLIPRN-GFCCVEGCSA-N 1 1 319.361 -0.148 20 10 DBCDMO COc1cccc(C[N@@H+]2CCN3[C@@H](CNS3(=O)=O)C2)c1O ZINC000897283487 671473214 /nfs/dbraw/zinc/47/32/14/671473214.db2.gz MVKMZPPOAFZCHD-NSHDSACASA-N 1 1 313.379 -0.265 20 10 DBCDMO COc1cccc(C[N@H+]2CCN3[C@@H](CNS3(=O)=O)C2)c1O ZINC000897283487 671473220 /nfs/dbraw/zinc/47/32/20/671473220.db2.gz MVKMZPPOAFZCHD-NSHDSACASA-N 1 1 313.379 -0.265 20 10 DBCDMO CC[NH+]1CCN(C(=O)CNC(=O)c2cccc(O)c2O)CC1 ZINC000844142702 805650157 /nfs/dbraw/zinc/65/01/57/805650157.db2.gz FRAFIGUGMLXIDZ-UHFFFAOYSA-N 1 1 307.350 -0.008 20 10 DBCDMO CN(C)c1ccc(CNC(=O)C[N@H+]2C[C@H](CO)[C@H](CO)C2)cc1 ZINC000879695508 806897466 /nfs/dbraw/zinc/89/74/66/806897466.db2.gz XWSNJIDXZQUCDJ-GASCZTMLSA-N 1 1 321.421 -0.099 20 10 DBCDMO CN(C)c1ccc(CNC(=O)C[N@H+]2C[C@H](O)C[C@H](O)C2)cc1 ZINC000752311324 804086139 /nfs/dbraw/zinc/08/61/39/804086139.db2.gz VHWHQJVSPFZAGX-GASCZTMLSA-N 1 1 307.394 -0.204 20 10 DBCDMO CN(C)c1ccc(CNC(=O)C[N@@H+]2C[C@H](O)C[C@H](O)C2)cc1 ZINC000752311324 804086149 /nfs/dbraw/zinc/08/61/49/804086149.db2.gz VHWHQJVSPFZAGX-GASCZTMLSA-N 1 1 307.394 -0.204 20 10 DBCDMO COC(=O)Cc1ccc(C[N@@H+]2CCO[C@H](C(N)=O)C2)c(O)c1 ZINC001249208293 834476703 /nfs/dbraw/zinc/47/67/03/834476703.db2.gz RKDMQJNPMNIKGN-ZDUSSCGKSA-N 1 1 308.334 -0.206 20 10 DBCDMO COC(=O)Cc1ccc(C[N@H+]2CCO[C@H](C(N)=O)C2)c(O)c1 ZINC001249208293 834476711 /nfs/dbraw/zinc/47/67/11/834476711.db2.gz RKDMQJNPMNIKGN-ZDUSSCGKSA-N 1 1 308.334 -0.206 20 10 DBCDMO CN(C)c1ccc([C@H](CNC(=O)C2(O)CNC2)[NH+](C)C)cc1 ZINC001355638276 980904562 /nfs/dbraw/zinc/90/45/62/980904562.db2.gz DKUJIKLMJRVPIS-AWEZNQCLSA-N 1 1 306.410 -0.194 20 10 DBCDMO CN(C)c1ccc(C[N@H+]2C[C@H](C(N)=O)[C@H](C(N)=O)C2)cc1F ZINC000895313362 671345961 /nfs/dbraw/zinc/34/59/61/671345961.db2.gz AKBISNFQWKIMAT-PHIMTYICSA-N 1 1 308.357 -0.090 20 10 DBCDMO CN(C)c1ccc(CN(C)C(=O)C[N@H+]2C[C@@H](O)[C@@H](O)C2)cc1 ZINC000750839469 804065305 /nfs/dbraw/zinc/06/53/05/804065305.db2.gz YEDSQLCKAZFPPP-GASCZTMLSA-N 1 1 307.394 -0.252 20 10 DBCDMO CN(C)c1ccc(CN(C)C(=O)C[N@@H+]2C[C@@H](O)[C@@H](O)C2)cc1 ZINC000750839469 804065314 /nfs/dbraw/zinc/06/53/14/804065314.db2.gz YEDSQLCKAZFPPP-GASCZTMLSA-N 1 1 307.394 -0.252 20 10 DBCDMO CN(C)c1ccc(CNC(=O)CN2CC[N@H+](C)[C@H](CO)C2)cc1 ZINC000931405484 807917866 /nfs/dbraw/zinc/91/78/66/807917866.db2.gz CJILJOWGGSROIH-INIZCTEOSA-N 1 1 320.437 -0.023 20 10 DBCDMO CN(C)c1ccc(CNC(=O)CN2CC[N@@H+](C)[C@H](CO)C2)cc1 ZINC000931405484 807917868 /nfs/dbraw/zinc/91/78/68/807917868.db2.gz CJILJOWGGSROIH-INIZCTEOSA-N 1 1 320.437 -0.023 20 10 DBCDMO CN(C)c1ccc([C@@H](CNC(=O)CNC(=O)CN)[NH+](C)C)cc1 ZINC001341512367 808687513 /nfs/dbraw/zinc/68/75/13/808687513.db2.gz AFUQIYRDTBQMMA-CQSZACIVSA-N 1 1 321.425 -0.454 20 10 DBCDMO C[NH+]1CCN(C(=O)CCNC(=O)Cc2ccc(O)c(O)c2)CC1 ZINC001144294423 831249366 /nfs/dbraw/zinc/24/93/66/831249366.db2.gz VMYYKFHNFODCTA-UHFFFAOYSA-N 1 1 321.377 -0.079 20 10 DBCDMO CS(=O)(=O)N1CC[NH+](Cc2c(O)cc(O)cc2O)CC1 ZINC001144509227 831254298 /nfs/dbraw/zinc/25/42/98/831254298.db2.gz PSQCABHOYXKQLU-UHFFFAOYSA-N 1 1 302.352 -0.119 20 10 DBCDMO CN1CC[N@@H+](C)C[C@@H]1C(=O)NCCc1cc(O)c(O)cc1O ZINC001185261301 833787788 /nfs/dbraw/zinc/78/77/88/833787788.db2.gz DMHIDDZUCOWQBI-LLVKDONJSA-N 1 1 309.366 -0.292 20 10 DBCDMO COC(=O)Cc1ccc(C[N@@H+]2CCO[C@@H](C(N)=O)C2)c(O)c1 ZINC001249208291 834476421 /nfs/dbraw/zinc/47/64/21/834476421.db2.gz RKDMQJNPMNIKGN-CYBMUJFWSA-N 1 1 308.334 -0.206 20 10 DBCDMO COC(=O)Cc1ccc(C[N@H+]2CCO[C@@H](C(N)=O)C2)c(O)c1 ZINC001249208291 834476426 /nfs/dbraw/zinc/47/64/26/834476426.db2.gz RKDMQJNPMNIKGN-CYBMUJFWSA-N 1 1 308.334 -0.206 20 10 DBCDMO O=C(C[NH2+]C[C@H](O)CN1CCOCC1)c1ccc(O)c(O)c1 ZINC001251044023 834491211 /nfs/dbraw/zinc/49/12/11/834491211.db2.gz UIYMZBRCIXGEMS-LBPRGKRZSA-N 1 1 310.350 -0.437 20 10 DBCDMO COc1ccc(O)c(C[NH2+]CCn2cnc(-c3nn[nH]n3)n2)c1 ZINC001591618131 1016556612 /nfs/dbraw/zinc/55/66/12/1016556612.db2.gz DGFMLHDLXAZXDB-UHFFFAOYSA-N 1 1 316.325 -0.038 20 10 DBCDMO CN(C)c1ccc(C[N@@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)cc1 ZINC000091865744 193120048 /nfs/dbraw/zinc/12/00/48/193120048.db2.gz YBWHGXZTEJUIKF-AWEZNQCLSA-N 1 1 302.378 -0.105 20 10 DBCDMO CN(C)c1ccc(C[N@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)cc1 ZINC000091865744 193120050 /nfs/dbraw/zinc/12/00/50/193120050.db2.gz YBWHGXZTEJUIKF-AWEZNQCLSA-N 1 1 302.378 -0.105 20 10 DBCDMO CCOc1ccc(O)c(C[N@@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)c1 ZINC000271282885 377492424 /nfs/dbraw/zinc/49/24/24/377492424.db2.gz PQJWDEXOBQXRBD-LBPRGKRZSA-N 1 1 319.361 -0.067 20 10 DBCDMO CCOc1ccc(O)c(C[N@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)c1 ZINC000271282885 377492432 /nfs/dbraw/zinc/49/24/32/377492432.db2.gz PQJWDEXOBQXRBD-LBPRGKRZSA-N 1 1 319.361 -0.067 20 10 DBCDMO CN(C)c1ccc(CNC(=O)C[N@@H+]2C[C@H](O)C[C@H]2CO)cc1 ZINC000249376162 380114404 /nfs/dbraw/zinc/11/44/04/380114404.db2.gz YJZWWDBNLQXANE-LSDHHAIUSA-N 1 1 307.394 -0.204 20 10 DBCDMO CN(C)c1ccc(CNC(=O)C[N@H+]2C[C@H](O)C[C@H]2CO)cc1 ZINC000249376162 380114413 /nfs/dbraw/zinc/11/44/13/380114413.db2.gz YJZWWDBNLQXANE-LSDHHAIUSA-N 1 1 307.394 -0.204 20 10 DBCDMO COc1ccc(O)c(C[N@@H+]2CCN3[C@@H](CNS3(=O)=O)C2)c1 ZINC000897278854 671470763 /nfs/dbraw/zinc/47/07/63/671470763.db2.gz ALTVYYDQAJLFMZ-NSHDSACASA-N 1 1 313.379 -0.265 20 10 DBCDMO COc1ccc(O)c(C[N@H+]2CCN3[C@@H](CNS3(=O)=O)C2)c1 ZINC000897278854 671470768 /nfs/dbraw/zinc/47/07/68/671470768.db2.gz ALTVYYDQAJLFMZ-NSHDSACASA-N 1 1 313.379 -0.265 20 10 DBCDMO Nc1ccc(NC(=O)C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)cc1 ZINC000848601634 805842088 /nfs/dbraw/zinc/84/20/88/805842088.db2.gz FGUJBYDLTQUADR-QWHCGFSZSA-N 1 1 304.350 -0.515 20 10 DBCDMO CCOc1ccc(C[N@@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)c(O)c1 ZINC000770284085 804360854 /nfs/dbraw/zinc/36/08/54/804360854.db2.gz ZBYYIBFHSOJRPQ-LBPRGKRZSA-N 1 1 319.361 -0.067 20 10 DBCDMO CCOc1ccc(C[N@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)c(O)c1 ZINC000770284085 804360859 /nfs/dbraw/zinc/36/08/59/804360859.db2.gz ZBYYIBFHSOJRPQ-LBPRGKRZSA-N 1 1 319.361 -0.067 20 10 DBCDMO COc1c(O)c(C[NH2+]CCNS(C)(=O)=O)ccc1[N+](=O)[O-] ZINC000774943334 804434534 /nfs/dbraw/zinc/43/45/34/804434534.db2.gz ZTNRFAMAXMUEMD-UHFFFAOYSA-N 1 1 319.339 -0.052 20 10 DBCDMO CNC(=O)CN1CCO[C@H]2C[N@H+](Cc3cc(O)ccc3O)C[C@H]21 ZINC001141159872 831188761 /nfs/dbraw/zinc/18/87/61/831188761.db2.gz LRFXARPVXATQRF-HIFRSBDPSA-N 1 1 321.377 -0.271 20 10 DBCDMO CNC(=O)CN1CCO[C@H]2C[N@@H+](Cc3cc(O)ccc3O)C[C@H]21 ZINC001141159872 831188767 /nfs/dbraw/zinc/18/87/67/831188767.db2.gz LRFXARPVXATQRF-HIFRSBDPSA-N 1 1 321.377 -0.271 20 10 DBCDMO CN(C)c1ccc(/C=C/C(=O)N2CN[C@H]([NH3+])[C@H]3NCN[C@@H]32)cc1 ZINC001180130530 833570501 /nfs/dbraw/zinc/57/05/01/833570501.db2.gz SDIHZGINPLWLNW-MAADDNGKSA-N 1 1 316.409 -0.715 20 10 DBCDMO CN(C)c1ccc(/C=C/C(=O)N2CN[C@H]([NH3+])[C@@H]3NCN[C@@H]32)cc1 ZINC001180130532 833570525 /nfs/dbraw/zinc/57/05/25/833570525.db2.gz SDIHZGINPLWLNW-ZPCLDPMFSA-N 1 1 316.409 -0.715 20 10 DBCDMO COc1cc([N+](=O)[O-])c(N2CC[NH2+][C@H](C(N)=O)C2)cc1OC ZINC001458084300 1008816264 /nfs/dbraw/zinc/81/62/64/1008816264.db2.gz KCDWPWIOMAPSRJ-QMMMGPOBSA-N 1 1 310.310 -0.125 20 10 DBCDMO CN1C(=O)C(=CNCCCN2CC[NH+](C)CC2)C(=O)N(C)C1=O ZINC000069900816 377139374 /nfs/dbraw/zinc/13/93/74/377139374.db2.gz UJBKZVAKGCDFHZ-UHFFFAOYSA-N 1 1 323.397 -0.852 20 10 DBCDMO CN(C)c1ccc(CNC(=O)CN2CC[NH+](CCO)CC2)cc1 ZINC000263851809 377296657 /nfs/dbraw/zinc/29/66/57/377296657.db2.gz GXROMCABTRBLHP-UHFFFAOYSA-N 1 1 320.437 -0.021 20 10 DBCDMO CN(C)c1ccc(CNC(=O)C[N@@H+]2CC[C@@](O)(C(N)=O)C2)cc1 ZINC000285035487 131132655 /nfs/dbraw/zinc/13/26/55/131132655.db2.gz NHOXAEIBQRPUTI-INIZCTEOSA-N 1 1 320.393 -0.709 20 10 DBCDMO CN(C)c1ccc(CNC(=O)C[N@H+]2CC[C@@](O)(C(N)=O)C2)cc1 ZINC000285035487 131132656 /nfs/dbraw/zinc/13/26/56/131132656.db2.gz NHOXAEIBQRPUTI-INIZCTEOSA-N 1 1 320.393 -0.709 20 10 DBCDMO CN(C)c1ccc(CNC(=O)C[N@@H+]2CC[C@@H](O)[C@@H](O)C2)cc1 ZINC000879611886 806894453 /nfs/dbraw/zinc/89/44/53/806894453.db2.gz YVOJZCWEXGSLJO-CABCVRRESA-N 1 1 307.394 -0.204 20 10 DBCDMO CN(C)c1ccc(CNC(=O)C[N@H+]2CC[C@@H](O)[C@@H](O)C2)cc1 ZINC000879611886 806894460 /nfs/dbraw/zinc/89/44/60/806894460.db2.gz YVOJZCWEXGSLJO-CABCVRRESA-N 1 1 307.394 -0.204 20 10 DBCDMO O=C(CN1C(=O)CSC1=S)NCC[NH+]1CC2(COC2)C1 ZINC001144848141 831259719 /nfs/dbraw/zinc/25/97/19/831259719.db2.gz DAOPLTQSWDMFSD-UHFFFAOYSA-N 1 1 315.420 -0.705 20 10 DBCDMO [NH3+][C@H](CC(=O)NC[C@]1(O)CCNC[C@@H]1F)c1ccccc1O ZINC001219619662 978982773 /nfs/dbraw/zinc/98/27/73/978982773.db2.gz MTHZMGCTZXVJAX-OSAQELSMSA-N 1 1 311.357 -0.039 20 10 DBCDMO CN1CCN(c2ccc(CNC(=O)C[C@@H](O)C[NH3+])cc2)CC1 ZINC001344555263 980000631 /nfs/dbraw/zinc/00/06/31/980000631.db2.gz CQOYLKISATYMHB-OAHLLOKOSA-N 1 1 306.410 -0.236 20 10 DBCDMO CCOc1cccc(C[N@@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)c1O ZINC000271295829 377492809 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