smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](CC#N)N(C)S(=O)(=O)N1CC[N@@H+](C[C@H](C)O)[C@H](C)C1 ZINC000407977358 374427839 /nfs/dbraw/zinc/42/78/39/374427839.db2.gz QZCMBGFMXRTDPX-UPJWGTAASA-N 1 2 318.443 -0.148 10 30 DBEELO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[N@H+](C[C@H](C)O)[C@H](C)C1 ZINC000407977358 374427844 /nfs/dbraw/zinc/42/78/44/374427844.db2.gz QZCMBGFMXRTDPX-UPJWGTAASA-N 1 2 318.443 -0.148 10 30 DBEELO N#C[C@H]1CSCCN1S(=O)(=O)CCC[NH+]1CCOCC1 ZINC000408243365 375029566 /nfs/dbraw/zinc/02/95/66/375029566.db2.gz GRHKIPDQTJOBRI-LBPRGKRZSA-N 1 2 319.452 -0.021 10 30 DBEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)NCCN3C(=O)CCC3=O)C[C@@H]21 ZINC000328854289 378189928 /nfs/dbraw/zinc/18/99/28/378189928.db2.gz CHLLSPOIABYXFO-NWDGAFQWSA-N 1 2 324.381 -0.546 10 30 DBEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)NCCN3C(=O)CCC3=O)C[C@@H]21 ZINC000328854289 378189931 /nfs/dbraw/zinc/18/99/31/378189931.db2.gz CHLLSPOIABYXFO-NWDGAFQWSA-N 1 2 324.381 -0.546 10 30 DBEELO C[N@@H+]1CCO[C@H](C[NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)C1 ZINC000329137168 378461614 /nfs/dbraw/zinc/46/16/14/378461614.db2.gz RHWHPHMWEPACQK-GRYCIOLGSA-N 1 2 310.358 -0.948 10 30 DBEELO C[N@H+]1CCO[C@H](C[NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)C1 ZINC000329137168 378461622 /nfs/dbraw/zinc/46/16/22/378461622.db2.gz RHWHPHMWEPACQK-GRYCIOLGSA-N 1 2 310.358 -0.948 10 30 DBEELO C[N@@H+]1CCO[C@H](CNC([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1 ZINC000329137168 378461628 /nfs/dbraw/zinc/46/16/28/378461628.db2.gz RHWHPHMWEPACQK-GRYCIOLGSA-N 1 2 310.358 -0.948 10 30 DBEELO C[N@H+]1CCO[C@H](CNC([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1 ZINC000329137168 378461636 /nfs/dbraw/zinc/46/16/36/378461636.db2.gz RHWHPHMWEPACQK-GRYCIOLGSA-N 1 2 310.358 -0.948 10 30 DBEELO CN(CC(=O)N1CCOCC1)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000329422960 378482794 /nfs/dbraw/zinc/48/27/94/378482794.db2.gz FXIZNESOXDODCT-GFCCVEGCSA-N 1 2 314.386 -0.978 10 30 DBEELO CN(CC(=O)N1CCOCC1)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000329422960 378482804 /nfs/dbraw/zinc/48/28/04/378482804.db2.gz FXIZNESOXDODCT-GFCCVEGCSA-N 1 2 314.386 -0.978 10 30 DBEELO CN(C)c1noc(CNC(=O)N2CC[C@@H]3OCC[N@H+](C)[C@H]3C2)n1 ZINC000329536693 378489912 /nfs/dbraw/zinc/48/99/12/378489912.db2.gz BFVRKJBRBIXSQL-QWRGUYRKSA-N 1 2 324.385 -0.046 10 30 DBEELO CN(C)c1noc(CNC(=O)N2CC[C@@H]3OCC[N@@H+](C)[C@H]3C2)n1 ZINC000329536693 378489923 /nfs/dbraw/zinc/48/99/23/378489923.db2.gz BFVRKJBRBIXSQL-QWRGUYRKSA-N 1 2 324.385 -0.046 10 30 DBEELO N#Cc1ccc(NC(=O)C(=O)NC[C@@H]2C[NH+]3CCN2CC3)cc1 ZINC000178965809 379735829 /nfs/dbraw/zinc/73/58/29/379735829.db2.gz UQJYNOBHGGVFGZ-CQSZACIVSA-N 1 2 313.361 -0.387 10 30 DBEELO C=CC[N@@H+](C[C@H](O)CN1CCCC1=O)[C@H]1CCS(=O)(=O)C1 ZINC000246567160 380100101 /nfs/dbraw/zinc/10/01/01/380100101.db2.gz LHBOUMQOXHZYJL-STQMWFEESA-N 1 2 316.423 -0.355 10 30 DBEELO C=CC[N@H+](C[C@H](O)CN1CCCC1=O)[C@H]1CCS(=O)(=O)C1 ZINC000246567160 380100111 /nfs/dbraw/zinc/10/01/11/380100111.db2.gz LHBOUMQOXHZYJL-STQMWFEESA-N 1 2 316.423 -0.355 10 30 DBEELO C#CCNC(=O)[C@@H](C)[N@@H+]1CC[C@@H](S(=O)(=O)N2CCCC2)C1 ZINC000246844397 380101849 /nfs/dbraw/zinc/10/18/49/380101849.db2.gz KOHSWHVWCWYADS-CHWSQXEVSA-N 1 2 313.423 -0.376 10 30 DBEELO C#CCNC(=O)[C@@H](C)[N@H+]1CC[C@@H](S(=O)(=O)N2CCCC2)C1 ZINC000246844397 380101852 /nfs/dbraw/zinc/10/18/52/380101852.db2.gz KOHSWHVWCWYADS-CHWSQXEVSA-N 1 2 313.423 -0.376 10 30 DBEELO C[C@H]1CN(S(=O)(=O)N(C)CCC#N)C[C@H]1[NH+]1CCOCC1 ZINC000408392575 392853786 /nfs/dbraw/zinc/85/37/86/392853786.db2.gz HZIIKJHWTQVTJM-QWHCGFSZSA-N 1 2 316.427 -0.271 10 30 DBEELO C=CCNC(=O)C[N@@H+]1CC[C@@H](S(=O)(=O)N2CCCC2)C1 ZINC000135677220 393524672 /nfs/dbraw/zinc/52/46/72/393524672.db2.gz JNVWQGORYRMLAQ-GFCCVEGCSA-N 1 2 301.412 -0.212 10 30 DBEELO C=CCNC(=O)C[N@H+]1CC[C@@H](S(=O)(=O)N2CCCC2)C1 ZINC000135677220 393524673 /nfs/dbraw/zinc/52/46/73/393524673.db2.gz JNVWQGORYRMLAQ-GFCCVEGCSA-N 1 2 301.412 -0.212 10 30 DBEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)CNc3ccc(C#N)cn3)C[C@@H]21 ZINC000329176771 412308254 /nfs/dbraw/zinc/30/82/54/412308254.db2.gz LVEMMWAMCDGSKI-UONOGXRCSA-N 1 2 315.377 0.297 10 30 DBEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)CNc3ccc(C#N)cn3)C[C@@H]21 ZINC000329176771 412308257 /nfs/dbraw/zinc/30/82/57/412308257.db2.gz LVEMMWAMCDGSKI-UONOGXRCSA-N 1 2 315.377 0.297 10 30 DBEELO Cn1nnnc1SCCC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000328756684 544440684 /nfs/dbraw/zinc/44/06/84/544440684.db2.gz UIQYFRYUZPOPEF-SECBINFHSA-N 1 2 300.388 -0.021 10 30 DBEELO Cn1nnnc1SCCC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000328756684 544440689 /nfs/dbraw/zinc/44/06/89/544440689.db2.gz UIQYFRYUZPOPEF-SECBINFHSA-N 1 2 300.388 -0.021 10 30 DBEELO COCC[NH+]1CCN(C[C@@]2(C#N)C[C@@H]2S(C)(=O)=O)CC1 ZINC000725263992 544465448 /nfs/dbraw/zinc/46/54/48/544465448.db2.gz ZQHBBBIRCQDKDN-STQMWFEESA-N 1 2 301.412 -0.423 10 30 DBEELO C[C@@H]1OCC[C@@H]1NC(=O)N(C)C[C@H](O)C[NH+]1CCOCC1 ZINC000328951008 334766995 /nfs/dbraw/zinc/76/69/95/334766995.db2.gz NMDWFGIBRPOONZ-AVGNSLFASA-N 1 2 301.387 -0.297 10 30 DBEELO C[C@H](Cn1cncn1)NC(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000329728631 336070992 /nfs/dbraw/zinc/07/09/92/336070992.db2.gz HIDCIPIGJSCSPB-CHWSQXEVSA-N 1 2 308.386 -0.013 10 30 DBEELO Cc1nnc([C@@H]2CN(C(=O)NC[C@H]3C[N@H+](C)CCO3)CCO2)[nH]1 ZINC000330345686 336173093 /nfs/dbraw/zinc/17/30/93/336173093.db2.gz FMRFSHZNHCSJNN-RYUDHWBXSA-N 1 2 324.385 -0.269 10 30 DBEELO Cc1nnc([C@@H]2CN(C(=O)NC[C@H]3C[N@@H+](C)CCO3)CCO2)[nH]1 ZINC000330345686 336173095 /nfs/dbraw/zinc/17/30/95/336173095.db2.gz FMRFSHZNHCSJNN-RYUDHWBXSA-N 1 2 324.385 -0.269 10 30 DBEELO Cc1nc([C@@H]2CN(C(=O)NC[C@H]3C[N@H+](C)CCO3)CCO2)n[nH]1 ZINC000330345686 336173097 /nfs/dbraw/zinc/17/30/97/336173097.db2.gz FMRFSHZNHCSJNN-RYUDHWBXSA-N 1 2 324.385 -0.269 10 30 DBEELO Cc1nc([C@@H]2CN(C(=O)NC[C@H]3C[N@@H+](C)CCO3)CCO2)n[nH]1 ZINC000330345686 336173099 /nfs/dbraw/zinc/17/30/99/336173099.db2.gz FMRFSHZNHCSJNN-RYUDHWBXSA-N 1 2 324.385 -0.269 10 30 DBEELO Cn1c(=O)c(C#N)c(N2CCC[C@H]2Cn2cc[nH+]c2)n(C)c1=O ZINC000301510872 527023440 /nfs/dbraw/zinc/02/34/40/527023440.db2.gz APPZGSFXSAZRRO-NSHDSACASA-N 1 2 314.349 -0.179 10 30 DBEELO CN(C)C(=O)CNC(NCC(=O)N(C)C)=[NH+][C@@H]1CCC[C@H]1C#N ZINC000262328721 671868717 /nfs/dbraw/zinc/86/87/17/671868717.db2.gz UOJIPLZLRFKXPD-NWDGAFQWSA-N 1 2 322.413 -0.610 10 30 DBEELO C[C@@H](O)C[N@@H+]1CCN(S(=O)(=O)N(C)CCC#N)C[C@H]1C ZINC000122332634 296186200 /nfs/dbraw/zinc/18/62/00/296186200.db2.gz KIVOEDGNTHHCLV-VXGBXAGGSA-N 1 2 304.416 -0.536 10 30 DBEELO C[C@@H](O)C[N@H+]1CCN(S(=O)(=O)N(C)CCC#N)C[C@H]1C ZINC000122332634 296186203 /nfs/dbraw/zinc/18/62/03/296186203.db2.gz KIVOEDGNTHHCLV-VXGBXAGGSA-N 1 2 304.416 -0.536 10 30 DBEELO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000408017271 374688241 /nfs/dbraw/zinc/68/82/41/374688241.db2.gz QKKYKDASPZFVEY-AGIUHOORSA-N 1 2 316.427 -0.130 10 30 DBEELO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000408017271 374688248 /nfs/dbraw/zinc/68/82/48/374688248.db2.gz QKKYKDASPZFVEY-AGIUHOORSA-N 1 2 316.427 -0.130 10 30 DBEELO CN(CCC#N)S(=O)(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000408233755 375009188 /nfs/dbraw/zinc/00/91/88/375009188.db2.gz XKNODLISNHGKOC-LBPRGKRZSA-N 1 2 302.400 -0.517 10 30 DBEELO N#Cc1nccnc1N1CC[NH+](CCN2C(=O)CCC2=O)CC1 ZINC000301183878 375679875 /nfs/dbraw/zinc/67/98/75/375679875.db2.gz OHAXVQFURJIMCO-UHFFFAOYSA-N 1 2 314.349 -0.381 10 30 DBEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)NCCN3C(=O)CCC3=O)C[C@H]21 ZINC000328854291 378190828 /nfs/dbraw/zinc/19/08/28/378190828.db2.gz CHLLSPOIABYXFO-VXGBXAGGSA-N 1 2 324.381 -0.546 10 30 DBEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)NCCN3C(=O)CCC3=O)C[C@H]21 ZINC000328854291 378190831 /nfs/dbraw/zinc/19/08/31/378190831.db2.gz CHLLSPOIABYXFO-VXGBXAGGSA-N 1 2 324.381 -0.546 10 30 DBEELO C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000105890079 378429726 /nfs/dbraw/zinc/42/97/26/378429726.db2.gz JYKFJXQYMNXCLV-STQMWFEESA-N 1 2 321.381 -0.016 10 30 DBEELO C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000105890079 378429729 /nfs/dbraw/zinc/42/97/29/378429729.db2.gz JYKFJXQYMNXCLV-STQMWFEESA-N 1 2 321.381 -0.016 10 30 DBEELO N#Cc1nc(NC[C@H](O)C[NH+]2CCOCC2)ccc1[N+](=O)[O-] ZINC000302716344 382399702 /nfs/dbraw/zinc/39/97/02/382399702.db2.gz JPLFLMSZXCKEEG-JTQLQIEISA-N 1 2 307.310 -0.034 10 30 DBEELO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[C@@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000408017276 298276691 /nfs/dbraw/zinc/27/66/91/298276691.db2.gz QKKYKDASPZFVEY-UPJWGTAASA-N 1 2 316.427 -0.130 10 30 DBEELO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000408017276 298276694 /nfs/dbraw/zinc/27/66/94/298276694.db2.gz QKKYKDASPZFVEY-UPJWGTAASA-N 1 2 316.427 -0.130 10 30 DBEELO C[C@H](CNC(=O)NCc1nc(N(C)C)no1)[NH+]1CCOCC1 ZINC000328897496 665126253 /nfs/dbraw/zinc/12/62/53/665126253.db2.gz XKRXPDFMGCZEGM-SNVBAGLBSA-N 1 2 312.374 -0.140 10 30 DBEELO N#Cc1ccc(CC(=O)NC[C@H](O)C[NH+]2CCOCC2)cc1 ZINC000179475594 375521758 /nfs/dbraw/zinc/52/17/58/375521758.db2.gz NSJRHEXYLXHFCP-HNNXBMFYSA-N 1 2 303.362 -0.090 10 30 DBEELO N#CCN(CC#N)c1ncnc(NCC[NH+]2CCOCC2)c1N ZINC000040736877 183127444 /nfs/dbraw/zinc/12/74/44/183127444.db2.gz BPZBENITCJFEOE-UHFFFAOYSA-N 1 2 316.369 -0.344 10 30 DBEELO CN1CCO[C@H]2CCN(C(=O)NC[C@@H]3C[N@H+](C)CCO3)C[C@@H]21 ZINC000328850544 378190884 /nfs/dbraw/zinc/19/08/84/378190884.db2.gz BOYFZXSZKSRHGF-RDBSUJKOSA-N 1 2 312.414 -0.364 10 30 DBEELO CN1CCO[C@H]2CCN(C(=O)NC[C@@H]3C[N@@H+](C)CCO3)C[C@@H]21 ZINC000328850544 378190888 /nfs/dbraw/zinc/19/08/88/378190888.db2.gz BOYFZXSZKSRHGF-RDBSUJKOSA-N 1 2 312.414 -0.364 10 30 DBEELO Cc1nc(C(=O)NC[C@@H](O)C[NH+]2CCOCC2)ccc1C#N ZINC000193210698 378335397 /nfs/dbraw/zinc/33/53/97/378335397.db2.gz SWGHIHVBGPAUAJ-CYBMUJFWSA-N 1 2 304.350 -0.315 10 30 DBEELO CO[C@@H]1C[C@@H](c2nc[nH]n2)N(C(=O)NC[C@@H]2C[N@H+](C)CCO2)C1 ZINC000329111432 378460521 /nfs/dbraw/zinc/46/05/21/378460521.db2.gz GTDJOUBKVYVTKS-UTUOFQBUSA-N 1 2 324.385 -0.189 10 30 DBEELO CO[C@@H]1C[C@@H](c2nc[nH]n2)N(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)C1 ZINC000329111432 378460527 /nfs/dbraw/zinc/46/05/27/378460527.db2.gz GTDJOUBKVYVTKS-UTUOFQBUSA-N 1 2 324.385 -0.189 10 30 DBEELO CO[C@@H]1C[C@@H](c2nnc[nH]2)N(C(=O)NC[C@@H]2C[N@H+](C)CCO2)C1 ZINC000329111432 378460538 /nfs/dbraw/zinc/46/05/38/378460538.db2.gz GTDJOUBKVYVTKS-UTUOFQBUSA-N 1 2 324.385 -0.189 10 30 DBEELO CO[C@@H]1C[C@@H](c2nnc[nH]2)N(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)C1 ZINC000329111432 378460543 /nfs/dbraw/zinc/46/05/43/378460543.db2.gz GTDJOUBKVYVTKS-UTUOFQBUSA-N 1 2 324.385 -0.189 10 30 DBEELO C=CCNC(=O)[C@@H](C)[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000105816965 378428473 /nfs/dbraw/zinc/42/84/73/378428473.db2.gz SWMZOWIAHGVVGN-GFCCVEGCSA-N 1 2 315.381 -0.063 10 30 DBEELO CN(C)c1nccc(CNC(=O)N2C[C@@H]3OCC[N@H+](C)[C@H]3C2)n1 ZINC000329395981 378480793 /nfs/dbraw/zinc/48/07/93/378480793.db2.gz UGPPUAVOHMTSKS-STQMWFEESA-N 1 2 320.397 -0.029 10 30 DBEELO CN(C)c1nccc(CNC(=O)N2C[C@@H]3OCC[N@@H+](C)[C@H]3C2)n1 ZINC000329395981 378480797 /nfs/dbraw/zinc/48/07/97/378480797.db2.gz UGPPUAVOHMTSKS-STQMWFEESA-N 1 2 320.397 -0.029 10 30 DBEELO C[N@@H+]1CCO[C@@H](CNC(=O)C(=O)Nc2cccc(C#N)c2)C1 ZINC000118115595 382570189 /nfs/dbraw/zinc/57/01/89/382570189.db2.gz KGDDJSDMCZRQSB-ZDUSSCGKSA-N 1 2 302.334 -0.056 10 30 DBEELO C[N@H+]1CCO[C@@H](CNC(=O)C(=O)Nc2cccc(C#N)c2)C1 ZINC000118115595 382570193 /nfs/dbraw/zinc/57/01/93/382570193.db2.gz KGDDJSDMCZRQSB-ZDUSSCGKSA-N 1 2 302.334 -0.056 10 30 DBEELO COCC[NH+]1CCN(C[C@@]2(C#N)C[C@H]2S(C)(=O)=O)CC1 ZINC000725263990 544465250 /nfs/dbraw/zinc/46/52/50/544465250.db2.gz ZQHBBBIRCQDKDN-OLZOCXBDSA-N 1 2 301.412 -0.423 10 30 DBEELO O=C(NC[C@@H](O)C[NH+]1CCOCC1)Nc1ccc(C2CC2)nn1 ZINC000329126900 544473607 /nfs/dbraw/zinc/47/36/07/544473607.db2.gz YTPDZWUQSXSRGO-GFCCVEGCSA-N 1 2 321.381 0.373 10 30 DBEELO CC(=O)NC[C@@H]1CN(C(=O)NC[C@@H]2C[N@H+](C)CCO2)CCO1 ZINC000329405890 544481113 /nfs/dbraw/zinc/48/11/13/544481113.db2.gz BXNGDIFOJUMKBG-CHWSQXEVSA-N 1 2 314.386 -0.092 10 30 DBEELO CC(=O)NC[C@@H]1CN(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)CCO1 ZINC000329405890 544481121 /nfs/dbraw/zinc/48/11/21/544481121.db2.gz BXNGDIFOJUMKBG-CHWSQXEVSA-N 1 2 314.386 -0.092 10 30 DBEELO CN(CCC#N)S(=O)(=O)N1CC[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000408017697 374687625 /nfs/dbraw/zinc/68/76/25/374687625.db2.gz UVNCPFLKNYVJSD-RYUDHWBXSA-N 1 2 302.400 -0.518 10 30 DBEELO CN(CCC#N)S(=O)(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000408017697 374687633 /nfs/dbraw/zinc/68/76/33/374687633.db2.gz UVNCPFLKNYVJSD-RYUDHWBXSA-N 1 2 302.400 -0.518 10 30 DBEELO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000408017275 374688087 /nfs/dbraw/zinc/68/80/87/374688087.db2.gz QKKYKDASPZFVEY-JHJVBQTASA-N 1 2 316.427 -0.130 10 30 DBEELO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000408017275 374688089 /nfs/dbraw/zinc/68/80/89/374688089.db2.gz QKKYKDASPZFVEY-JHJVBQTASA-N 1 2 316.427 -0.130 10 30 DBEELO CCN1CCOC[C@@H]1C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000329155335 378464114 /nfs/dbraw/zinc/46/41/14/378464114.db2.gz ASTRNWLHYQGSEO-CHWSQXEVSA-N 1 2 301.387 -0.643 10 30 DBEELO N#Cc1cccc(S(=O)(=O)CC[N@H+]2C[C@@H](O)C[C@@H]2CO)c1 ZINC000185140623 379757741 /nfs/dbraw/zinc/75/77/41/379757741.db2.gz LZTDNNDMYHJSPR-OLZOCXBDSA-N 1 2 310.375 -0.241 10 30 DBEELO N#Cc1cccc(S(=O)(=O)CC[N@@H+]2C[C@@H](O)C[C@@H]2CO)c1 ZINC000185140623 379757748 /nfs/dbraw/zinc/75/77/48/379757748.db2.gz LZTDNNDMYHJSPR-OLZOCXBDSA-N 1 2 310.375 -0.241 10 30 DBEELO Cn1c(=O)c(C#N)c(N2CCC[C@@H]2Cn2cc[nH+]c2)n(C)c1=O ZINC000301510870 382396194 /nfs/dbraw/zinc/39/61/94/382396194.db2.gz APPZGSFXSAZRRO-LLVKDONJSA-N 1 2 314.349 -0.179 10 30 DBEELO C[C@H](O)C[N@@H+]1CCN(S(=O)(=O)N(C)[C@@H](C)CC#N)C[C@H]1C ZINC000407977362 392675906 /nfs/dbraw/zinc/67/59/06/392675906.db2.gz QZCMBGFMXRTDPX-XQQFMLRXSA-N 1 2 318.443 -0.148 10 30 DBEELO C[C@H](O)C[N@H+]1CCN(S(=O)(=O)N(C)[C@@H](C)CC#N)C[C@H]1C ZINC000407977362 392675915 /nfs/dbraw/zinc/67/59/15/392675915.db2.gz QZCMBGFMXRTDPX-XQQFMLRXSA-N 1 2 318.443 -0.148 10 30 DBEELO CN1C[C@H](NC(=O)N2CC[C@@H]3OCC[N@H+](C)[C@@H]3C2)CCC1=O ZINC000328847323 544454670 /nfs/dbraw/zinc/45/46/70/544454670.db2.gz APRJDAYVGJYOAY-UPJWGTAASA-N 1 2 310.398 -0.074 10 30 DBEELO CN1C[C@H](NC(=O)N2CC[C@@H]3OCC[N@@H+](C)[C@@H]3C2)CCC1=O ZINC000328847323 544454675 /nfs/dbraw/zinc/45/46/75/544454675.db2.gz APRJDAYVGJYOAY-UPJWGTAASA-N 1 2 310.398 -0.074 10 30 DBEELO O=C(NC[C@@H](O)C[NH+]1CCOCC1)c1cnn2ccncc12 ZINC000330086938 295377871 /nfs/dbraw/zinc/37/78/71/295377871.db2.gz MTOWMZXSEILJNK-LLVKDONJSA-N 1 2 305.338 -0.273 10 30 DBEELO O=C(CC[NH+]=C([O-])N1CCn2cc[nH+]c2C1)N1CCOCC1 ZINC000329819822 336085753 /nfs/dbraw/zinc/08/57/53/336085753.db2.gz GOXISKHOECRKJS-UHFFFAOYSA-N 1 2 307.354 -0.138 10 30 DBEELO N#Cc1ccc(S(=O)(=O)CC[N@H+]2C[C@@H](O)C[C@@H]2CO)cc1 ZINC000179169222 375517757 /nfs/dbraw/zinc/51/77/57/375517757.db2.gz PXPSACUZKKMRSQ-OLZOCXBDSA-N 1 2 310.375 -0.241 10 30 DBEELO N#Cc1ccc(S(=O)(=O)CC[N@@H+]2C[C@@H](O)C[C@@H]2CO)cc1 ZINC000179169222 375517761 /nfs/dbraw/zinc/51/77/61/375517761.db2.gz PXPSACUZKKMRSQ-OLZOCXBDSA-N 1 2 310.375 -0.241 10 30 DBEELO C[C@H](Cn1cncn1)NC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000328887493 378192147 /nfs/dbraw/zinc/19/21/47/378192147.db2.gz PMERUJQFKSHXFT-AGIUHOORSA-N 1 2 308.386 -0.015 10 30 DBEELO C[C@H](Cn1cncn1)NC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000328887493 378192150 /nfs/dbraw/zinc/19/21/50/378192150.db2.gz PMERUJQFKSHXFT-AGIUHOORSA-N 1 2 308.386 -0.015 10 30 DBEELO CN(C)C(=O)[C@H]1CC[C@@H](C(=O)NC[C@@H]2C[NH+]3CCN2CC3)O1 ZINC000329233770 378467186 /nfs/dbraw/zinc/46/71/86/378467186.db2.gz MFWSJDFWLPXYBC-FRRDWIJNSA-N 1 2 310.398 -0.422 10 30 DBEELO CNC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c(C#N)n2)CC1 ZINC000302764276 378438057 /nfs/dbraw/zinc/43/80/57/378438057.db2.gz ZDVKZKULLVUIPP-UHFFFAOYSA-N 1 2 304.310 -0.271 10 30 DBEELO CN(C)c1noc(CNC(=O)N2CC[C@@H]3OCC[N@H+](C)[C@@H]3C2)n1 ZINC000329536692 378489349 /nfs/dbraw/zinc/48/93/49/378489349.db2.gz BFVRKJBRBIXSQL-MNOVXSKESA-N 1 2 324.385 -0.046 10 30 DBEELO CN(C)c1noc(CNC(=O)N2CC[C@@H]3OCC[N@@H+](C)[C@@H]3C2)n1 ZINC000329536692 378489358 /nfs/dbraw/zinc/48/93/58/378489358.db2.gz BFVRKJBRBIXSQL-MNOVXSKESA-N 1 2 324.385 -0.046 10 30 DBEELO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2CC[C@@H](C)O2)CC1 ZINC000152701049 381620936 /nfs/dbraw/zinc/62/09/36/381620936.db2.gz WGFRHDOGFUVPSH-KGLIPLIRSA-N 1 2 307.394 -0.162 10 30 DBEELO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2CC[C@@H](C)O2)CC1 ZINC000152701049 381620944 /nfs/dbraw/zinc/62/09/44/381620944.db2.gz WGFRHDOGFUVPSH-KGLIPLIRSA-N 1 2 307.394 -0.162 10 30 DBEELO C#CCNC(=O)[C@H](C)[N@@H+]1CC[C@H](S(=O)(=O)N2CCCC2)C1 ZINC000135674453 393524694 /nfs/dbraw/zinc/52/46/94/393524694.db2.gz KOHSWHVWCWYADS-STQMWFEESA-N 1 2 313.423 -0.376 10 30 DBEELO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@H](S(=O)(=O)N2CCCC2)C1 ZINC000135674453 393524696 /nfs/dbraw/zinc/52/46/96/393524696.db2.gz KOHSWHVWCWYADS-STQMWFEESA-N 1 2 313.423 -0.376 10 30 DBEELO Cn1nnnc1SCCC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000328756685 544440309 /nfs/dbraw/zinc/44/03/09/544440309.db2.gz UIQYFRYUZPOPEF-VIFPVBQESA-N 1 2 300.388 -0.021 10 30 DBEELO Cn1nnnc1SCCC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000328756685 544440313 /nfs/dbraw/zinc/44/03/13/544440313.db2.gz UIQYFRYUZPOPEF-VIFPVBQESA-N 1 2 300.388 -0.021 10 30 DBEELO CCN1CCOC[C@@H]1C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000329155336 335946478 /nfs/dbraw/zinc/94/64/78/335946478.db2.gz ASTRNWLHYQGSEO-QWHCGFSZSA-N 1 2 301.387 -0.643 10 30 DBEELO O=C(NC[C@H](O)C[NH+]1CCOCC1)c1cnn2ncccc12 ZINC000329604830 336003919 /nfs/dbraw/zinc/00/39/19/336003919.db2.gz HBLHVKRKPUQMFE-NSHDSACASA-N 1 2 305.338 -0.273 10 30 DBEELO Cc1nnc2n1C[C@H](CNC([O-])=[NH+]C[C@@H]1C[N@H+](C)CCO1)CC2 ZINC000329681477 336043701 /nfs/dbraw/zinc/04/37/01/336043701.db2.gz YFXAGJJDCNPLGQ-QWHCGFSZSA-N 1 2 322.413 -0.017 10 30 DBEELO Cc1nnc2n1C[C@H](CNC([O-])=[NH+]C[C@@H]1C[N@@H+](C)CCO1)CC2 ZINC000329681477 336043703 /nfs/dbraw/zinc/04/37/03/336043703.db2.gz YFXAGJJDCNPLGQ-QWHCGFSZSA-N 1 2 322.413 -0.017 10 30 DBEELO O=C(NCCN1C(=O)CCC1=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000329746339 336076557 /nfs/dbraw/zinc/07/65/57/336076557.db2.gz RTYURANHOPKCKA-LBPRGKRZSA-N 1 2 324.381 -0.544 10 30 DBEELO CN(C)C(=O)CNC(NCC(=O)N(C)C)=[NH+][C@@H]1CCC[C@@H]1C#N ZINC000262328724 664449704 /nfs/dbraw/zinc/44/97/04/664449704.db2.gz UOJIPLZLRFKXPD-VXGBXAGGSA-N 1 2 322.413 -0.610 10 30 DBEELO C#Cc1ccc(C(=O)N2CCO[C@@H](C[N@@H+](C)CC(N)=O)C2)cc1 ZINC000897481577 671800834 /nfs/dbraw/zinc/80/08/34/671800834.db2.gz UKKNQFLUQKUPAW-HNNXBMFYSA-N 1 2 315.373 -0.074 10 30 DBEELO C#Cc1ccc(C(=O)N2CCO[C@@H](C[N@H+](C)CC(N)=O)C2)cc1 ZINC000897481577 671800835 /nfs/dbraw/zinc/80/08/35/671800835.db2.gz UKKNQFLUQKUPAW-HNNXBMFYSA-N 1 2 315.373 -0.074 10 30 DBEELO C[N@H+]1CCO[C@@H](CNC(=O)NCC[NH+]2CCOC(C)(C)C2)C1 ZINC000329115878 378460065 /nfs/dbraw/zinc/46/00/65/378460065.db2.gz NAJBVORDDNVIFR-ZDUSSCGKSA-N 1 2 314.430 -0.069 10 30 DBEELO C[NH+]1CCO[C@@H](CNC(=O)NCC[N@@H+]2CCOC(C)(C)C2)C1 ZINC000329115878 378460066 /nfs/dbraw/zinc/46/00/66/378460066.db2.gz NAJBVORDDNVIFR-ZDUSSCGKSA-N 1 2 314.430 -0.069 10 30 DBEELO CN1CCO[C@@H](CNC(=O)NCC[N@@H+]2CCOC(C)(C)C2)C1 ZINC000329115878 378460073 /nfs/dbraw/zinc/46/00/73/378460073.db2.gz NAJBVORDDNVIFR-ZDUSSCGKSA-N 1 2 314.430 -0.069 10 30 DBEELO CN1CCO[C@@H](CNC(=O)NCC[N@H+]2CCOC(C)(C)C2)C1 ZINC000329115878 378460076 /nfs/dbraw/zinc/46/00/76/378460076.db2.gz NAJBVORDDNVIFR-ZDUSSCGKSA-N 1 2 314.430 -0.069 10 30 DBEELO C[C@H]1CN(S(=O)(=O)N(C)CCC#N)C[C@@H]1[NH+]1CCOCC1 ZINC000408392577 392853989 /nfs/dbraw/zinc/85/39/89/392853989.db2.gz HZIIKJHWTQVTJM-STQMWFEESA-N 1 2 316.427 -0.271 10 30 DBEELO C[C@@H]1CN(S(=O)(=O)N(C)CCC#N)C[C@H]1[NH+]1CCOCC1 ZINC000408392569 392854547 /nfs/dbraw/zinc/85/45/47/392854547.db2.gz HZIIKJHWTQVTJM-CHWSQXEVSA-N 1 2 316.427 -0.271 10 30 DBEELO C[N@@H+]1CCO[C@H](CNC(=O)NCCC(=O)N2CCOCC2)C1 ZINC000329088321 544468443 /nfs/dbraw/zinc/46/84/43/544468443.db2.gz HVBYXBMUUPQDAU-GFCCVEGCSA-N 1 2 314.386 -0.931 10 30 DBEELO C[N@H+]1CCO[C@H](CNC(=O)NCCC(=O)N2CCOCC2)C1 ZINC000329088321 544468448 /nfs/dbraw/zinc/46/84/48/544468448.db2.gz HVBYXBMUUPQDAU-GFCCVEGCSA-N 1 2 314.386 -0.931 10 30 DBEELO O=C(C#Cc1ccc2c(c1)OCO2)NC[C@@H]1C[NH+]2CCN1CC2 ZINC000178787197 279729059 /nfs/dbraw/zinc/72/90/59/279729059.db2.gz QVSZLXNBTFPFFN-CQSZACIVSA-N 1 2 313.357 -0.117 10 30 DBEELO Cc1nnc2n1C[C@H](CNC([O-])=[NH+]C[C@H]1C[N@H+](C)CCO1)CC2 ZINC000329681478 336043657 /nfs/dbraw/zinc/04/36/57/336043657.db2.gz YFXAGJJDCNPLGQ-STQMWFEESA-N 1 2 322.413 -0.017 10 30 DBEELO Cc1nnc2n1C[C@H](CNC([O-])=[NH+]C[C@H]1C[N@@H+](C)CCO1)CC2 ZINC000329681478 336043658 /nfs/dbraw/zinc/04/36/58/336043658.db2.gz YFXAGJJDCNPLGQ-STQMWFEESA-N 1 2 322.413 -0.017 10 30 DBEELO C[C@H](C(=O)N(C)CC(=O)NC1CC1)[N@@H+]1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000330308380 336146553 /nfs/dbraw/zinc/14/65/53/336146553.db2.gz SRHBCISCKSPECW-XBFCOCLRSA-N 1 2 324.425 -0.033 10 30 DBEELO C[C@H](C(=O)N(C)CC(=O)NC1CC1)[N@H+]1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000330308380 336146555 /nfs/dbraw/zinc/14/65/55/336146555.db2.gz SRHBCISCKSPECW-XBFCOCLRSA-N 1 2 324.425 -0.033 10 30 DBEELO C[C@H](C(=O)N(C)CC(=O)NC1CC1)N1C[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000330308380 336146557 /nfs/dbraw/zinc/14/65/57/336146557.db2.gz SRHBCISCKSPECW-XBFCOCLRSA-N 1 2 324.425 -0.033 10 30 DBEELO C[C@H](C(=O)N(C)CC(=O)NC1CC1)N1C[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000330308380 336146558 /nfs/dbraw/zinc/14/65/58/336146558.db2.gz SRHBCISCKSPECW-XBFCOCLRSA-N 1 2 324.425 -0.033 10 30 DBEELO C#Cc1cccc(NC(=O)C(=O)NC[C@@H]2C[NH+]3CCN2CC3)c1 ZINC000178960564 527447522 /nfs/dbraw/zinc/44/75/22/527447522.db2.gz HJGMRSHOCNCOAQ-OAHLLOKOSA-N 1 2 312.373 -0.278 10 30 DBEELO C[C@H](C#N)CN(C)S(=O)(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000370180489 237305550 /nfs/dbraw/zinc/30/55/50/237305550.db2.gz CXDXPQPCMJFOEY-CHWSQXEVSA-N 1 2 316.427 -0.271 10 30 DBEELO C[C@H](C#N)CN(C)S(=O)(=O)N1CC[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000408017315 374688822 /nfs/dbraw/zinc/68/88/22/374688822.db2.gz QTTUCLAJYQVIKI-JHJVBQTASA-N 1 2 316.427 -0.272 10 30 DBEELO C[C@H](C#N)CN(C)S(=O)(=O)N1CC[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000408017315 374688830 /nfs/dbraw/zinc/68/88/30/374688830.db2.gz QTTUCLAJYQVIKI-JHJVBQTASA-N 1 2 316.427 -0.272 10 30 DBEELO N#Cc1ccc([C@H](O)C[N@@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)cc1 ZINC000247955103 375056897 /nfs/dbraw/zinc/05/68/97/375056897.db2.gz FLDLRSUOASIIPT-UONOGXRCSA-N 1 2 314.345 -0.766 10 30 DBEELO N#Cc1ccc([C@H](O)C[N@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)cc1 ZINC000247955103 375056900 /nfs/dbraw/zinc/05/69/00/375056900.db2.gz FLDLRSUOASIIPT-UONOGXRCSA-N 1 2 314.345 -0.766 10 30 DBEELO C[C@H](Cn1cncn1)NC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000328887494 378192779 /nfs/dbraw/zinc/19/27/79/378192779.db2.gz PMERUJQFKSHXFT-UPJWGTAASA-N 1 2 308.386 -0.015 10 30 DBEELO C[C@H](Cn1cncn1)NC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000328887494 378192786 /nfs/dbraw/zinc/19/27/86/378192786.db2.gz PMERUJQFKSHXFT-UPJWGTAASA-N 1 2 308.386 -0.015 10 30 DBEELO C[C@@H]1CN(S(=O)(=O)N(C)CCC#N)C[C@@H]1[NH+]1CCOCC1 ZINC000408392573 392853856 /nfs/dbraw/zinc/85/38/56/392853856.db2.gz HZIIKJHWTQVTJM-OLZOCXBDSA-N 1 2 316.427 -0.271 10 30 DBEELO C[N@@H+]1CCO[C@@H](CNC(=O)NCc2nnc3n2CCCC3)C1 ZINC000329099756 544469270 /nfs/dbraw/zinc/46/92/70/544469270.db2.gz MJYCYOBKRPKFDW-NSHDSACASA-N 1 2 308.386 -0.051 10 30 DBEELO C[N@H+]1CCO[C@@H](CNC(=O)NCc2nnc3n2CCCC3)C1 ZINC000329099756 544469275 /nfs/dbraw/zinc/46/92/75/544469275.db2.gz MJYCYOBKRPKFDW-NSHDSACASA-N 1 2 308.386 -0.051 10 30 DBEELO CC(=O)N1CC[C@H](NC(=O)N2CC[C@H]([NH+]3CCOCC3)C2)C1 ZINC000329892594 277005908 /nfs/dbraw/zinc/00/59/08/277005908.db2.gz ADWABIYWAASCGB-KBPBESRZSA-N 1 2 310.398 -0.072 10 30 DBEELO C#CCNC(=O)CNc1cc(N2CCC[C@@H](CO)C2)nc[nH+]1 ZINC000302725852 336366786 /nfs/dbraw/zinc/36/67/86/336366786.db2.gz JSFFRIHYQVWCJZ-GFCCVEGCSA-N 1 2 303.366 -0.153 10 30 DBEELO C#CCNC(=O)CNc1cc(N2CCC[C@@H](CO)C2)[nH+]cn1 ZINC000302725852 336366787 /nfs/dbraw/zinc/36/67/87/336366787.db2.gz JSFFRIHYQVWCJZ-GFCCVEGCSA-N 1 2 303.366 -0.153 10 30 DBEELO C#Cc1cccc(NC(=O)C(=O)NC[C@H]2C[NH+]3CCN2CC3)c1 ZINC000178960574 527447284 /nfs/dbraw/zinc/44/72/84/527447284.db2.gz HJGMRSHOCNCOAQ-HNNXBMFYSA-N 1 2 312.373 -0.278 10 30 DBEELO CN(CCC#N)S(=O)(=O)N1CC[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000408017698 374688639 /nfs/dbraw/zinc/68/86/39/374688639.db2.gz UVNCPFLKNYVJSD-VXGBXAGGSA-N 1 2 302.400 -0.518 10 30 DBEELO CN(CCC#N)S(=O)(=O)N1CC[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000408017698 374688645 /nfs/dbraw/zinc/68/86/45/374688645.db2.gz UVNCPFLKNYVJSD-VXGBXAGGSA-N 1 2 302.400 -0.518 10 30 DBEELO CN(CCC#N)S(=O)(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000408233754 375009747 /nfs/dbraw/zinc/00/97/47/375009747.db2.gz XKNODLISNHGKOC-GFCCVEGCSA-N 1 2 302.400 -0.517 10 30 DBEELO C[N@@H+]1CCO[C@@H]2CCN(C([O-])=[NH+][C@@H]3CCc4ncnn4C3)C[C@H]21 ZINC000329114469 378459686 /nfs/dbraw/zinc/45/96/86/378459686.db2.gz HSLSVECYJIJHIV-JHJVBQTASA-N 1 2 320.397 -0.088 10 30 DBEELO C[N@H+]1CCO[C@@H]2CCN(C([O-])=[NH+][C@@H]3CCc4ncnn4C3)C[C@H]21 ZINC000329114469 378459691 /nfs/dbraw/zinc/45/96/91/378459691.db2.gz HSLSVECYJIJHIV-JHJVBQTASA-N 1 2 320.397 -0.088 10 30 DBEELO C#CCNC(=O)[C@@H](C)[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000105817096 378427276 /nfs/dbraw/zinc/42/72/76/378427276.db2.gz MOLPWLPYMXHBCL-GFCCVEGCSA-N 1 2 313.365 -0.616 10 30 DBEELO C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000105890082 378429574 /nfs/dbraw/zinc/42/95/74/378429574.db2.gz JYKFJXQYMNXCLV-OLZOCXBDSA-N 1 2 321.381 -0.016 10 30 DBEELO C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000105890082 378429584 /nfs/dbraw/zinc/42/95/84/378429584.db2.gz JYKFJXQYMNXCLV-OLZOCXBDSA-N 1 2 321.381 -0.016 10 30 DBEELO C[N@@H+]1CCO[C@@H]2CN(C(=O)N[C@H]3COC[C@H]3n3ccnn3)C[C@@H]21 ZINC000329485182 378486405 /nfs/dbraw/zinc/48/64/05/378486405.db2.gz QRJSYVSZPCNYEJ-WUHRBBMRSA-N 1 2 322.369 -0.853 10 30 DBEELO C[N@H+]1CCO[C@@H]2CN(C(=O)N[C@H]3COC[C@H]3n3ccnn3)C[C@@H]21 ZINC000329485182 378486411 /nfs/dbraw/zinc/48/64/11/378486411.db2.gz QRJSYVSZPCNYEJ-WUHRBBMRSA-N 1 2 322.369 -0.853 10 30 DBEELO C[N@@H+]1CCO[C@@H]2CN(C(=O)N[C@H]3COC[C@H]3n3ccnn3)C[C@H]21 ZINC000329485181 378486961 /nfs/dbraw/zinc/48/69/61/378486961.db2.gz QRJSYVSZPCNYEJ-UMSGYPCISA-N 1 2 322.369 -0.853 10 30 DBEELO C[N@H+]1CCO[C@@H]2CN(C(=O)N[C@H]3COC[C@H]3n3ccnn3)C[C@H]21 ZINC000329485181 378486963 /nfs/dbraw/zinc/48/69/63/378486963.db2.gz QRJSYVSZPCNYEJ-UMSGYPCISA-N 1 2 322.369 -0.853 10 30 DBEELO O=C(C#Cc1ccc2c(c1)OCO2)NC[C@H]1C[NH+]2CCN1CC2 ZINC000178787209 393485343 /nfs/dbraw/zinc/48/53/43/393485343.db2.gz QVSZLXNBTFPFFN-AWEZNQCLSA-N 1 2 313.357 -0.117 10 30 DBEELO COCC[NH+]1CCN(C[C@]2(C#N)C[C@H]2S(C)(=O)=O)CC1 ZINC000725263985 544465243 /nfs/dbraw/zinc/46/52/43/544465243.db2.gz ZQHBBBIRCQDKDN-CHWSQXEVSA-N 1 2 301.412 -0.423 10 30 DBEELO CCN1CC[NH+]([C@@H]2CCN(C(=O)N[C@H]3CC(=O)N(C)C3)C2)CC1 ZINC000330157937 336119071 /nfs/dbraw/zinc/11/90/71/336119071.db2.gz ZOASQXZGTCYFIF-UONOGXRCSA-N 1 2 323.441 -0.157 10 30 DBEELO N#CCCN(CC[NH+]1CCOCC1)C[C@H](O)CN1CCCC1=O ZINC000177028336 237346825 /nfs/dbraw/zinc/34/68/25/237346825.db2.gz DIQMYDXTNHVXBM-HNNXBMFYSA-N 1 2 324.425 -0.482 10 30 DBEELO CN1CC[N@H+](C)C[C@@H]1CNC(=O)N1CCC[C@H]1Cn1ccnn1 ZINC000329062711 378456187 /nfs/dbraw/zinc/45/61/87/378456187.db2.gz NYUAYEQYGRYOTG-KBPBESRZSA-N 1 2 321.429 -0.098 10 30 DBEELO CN1CC[N@@H+](C)C[C@@H]1CNC(=O)N1CCC[C@H]1Cn1ccnn1 ZINC000329062711 378456193 /nfs/dbraw/zinc/45/61/93/378456193.db2.gz NYUAYEQYGRYOTG-KBPBESRZSA-N 1 2 321.429 -0.098 10 30 DBEELO C[N@@H+]1CCO[C@@H]2CCN(C([O-])=[NH+][C@@H]3CCc4ncnn4C3)C[C@@H]21 ZINC000329114468 378460303 /nfs/dbraw/zinc/46/03/03/378460303.db2.gz HSLSVECYJIJHIV-FRRDWIJNSA-N 1 2 320.397 -0.088 10 30 DBEELO C[N@H+]1CCO[C@@H]2CCN(C([O-])=[NH+][C@@H]3CCc4ncnn4C3)C[C@@H]21 ZINC000329114468 378460306 /nfs/dbraw/zinc/46/03/06/378460306.db2.gz HSLSVECYJIJHIV-FRRDWIJNSA-N 1 2 320.397 -0.088 10 30 DBEELO C[N@@H+]1CCO[C@@H](C[NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)C1 ZINC000329137169 378462680 /nfs/dbraw/zinc/46/26/80/378462680.db2.gz RHWHPHMWEPACQK-SDDRHHMPSA-N 1 2 310.358 -0.948 10 30 DBEELO C[N@H+]1CCO[C@@H](C[NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)C1 ZINC000329137169 378462687 /nfs/dbraw/zinc/46/26/87/378462687.db2.gz RHWHPHMWEPACQK-SDDRHHMPSA-N 1 2 310.358 -0.948 10 30 DBEELO C[N@@H+]1CCO[C@@H](CNC([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1 ZINC000329137169 378462692 /nfs/dbraw/zinc/46/26/92/378462692.db2.gz RHWHPHMWEPACQK-SDDRHHMPSA-N 1 2 310.358 -0.948 10 30 DBEELO C[N@H+]1CCO[C@@H](CNC([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1 ZINC000329137169 378462698 /nfs/dbraw/zinc/46/26/98/378462698.db2.gz RHWHPHMWEPACQK-SDDRHHMPSA-N 1 2 310.358 -0.948 10 30 DBEELO C[N@@H+]1CCO[C@@H]2CN(C(=O)NCCN3CCNC(=O)C3)C[C@@H]21 ZINC000329266659 378471342 /nfs/dbraw/zinc/47/13/42/378471342.db2.gz CWNKXVACTDYFGK-NWDGAFQWSA-N 1 2 311.386 -0.813 10 30 DBEELO C[N@H+]1CCO[C@@H]2CN(C(=O)NCCN3CCNC(=O)C3)C[C@@H]21 ZINC000329266659 378471349 /nfs/dbraw/zinc/47/13/49/378471349.db2.gz CWNKXVACTDYFGK-NWDGAFQWSA-N 1 2 311.386 -0.813 10 30 DBEELO C=CC[N@@H+](C[C@@H](O)CN1CCCC1=O)[C@H]1CCS(=O)(=O)C1 ZINC000246567154 380100162 /nfs/dbraw/zinc/10/01/62/380100162.db2.gz LHBOUMQOXHZYJL-QWHCGFSZSA-N 1 2 316.423 -0.355 10 30 DBEELO C=CC[N@H+](C[C@@H](O)CN1CCCC1=O)[C@H]1CCS(=O)(=O)C1 ZINC000246567154 380100170 /nfs/dbraw/zinc/10/01/70/380100170.db2.gz LHBOUMQOXHZYJL-QWHCGFSZSA-N 1 2 316.423 -0.355 10 30 DBEELO C[C@H](O)C[N@@H+]1CCN(S(=O)(=O)N(C)CCC#N)C[C@H]1C ZINC000408433103 392408643 /nfs/dbraw/zinc/40/86/43/392408643.db2.gz KIVOEDGNTHHCLV-NEPJUHHUSA-N 1 2 304.416 -0.536 10 30 DBEELO C[C@H](O)C[N@H+]1CCN(S(=O)(=O)N(C)CCC#N)C[C@H]1C ZINC000408433103 392408654 /nfs/dbraw/zinc/40/86/54/392408654.db2.gz KIVOEDGNTHHCLV-NEPJUHHUSA-N 1 2 304.416 -0.536 10 30 DBEELO C[C@@H](O)C[N@@H+]1CCN(S(=O)(=O)N(C)CCC#N)C[C@@H]1C ZINC000122332928 287095697 /nfs/dbraw/zinc/09/56/97/287095697.db2.gz KIVOEDGNTHHCLV-NWDGAFQWSA-N 1 2 304.416 -0.536 10 30 DBEELO C[C@@H](O)C[N@H+]1CCN(S(=O)(=O)N(C)CCC#N)C[C@@H]1C ZINC000122332928 287095698 /nfs/dbraw/zinc/09/56/98/287095698.db2.gz KIVOEDGNTHHCLV-NWDGAFQWSA-N 1 2 304.416 -0.536 10 30 DBEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)CNc3ccc(C#N)cn3)C[C@H]21 ZINC000329176772 412309264 /nfs/dbraw/zinc/30/92/64/412309264.db2.gz LVEMMWAMCDGSKI-ZIAGYGMSSA-N 1 2 315.377 0.297 10 30 DBEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)CNc3ccc(C#N)cn3)C[C@H]21 ZINC000329176772 412309265 /nfs/dbraw/zinc/30/92/65/412309265.db2.gz LVEMMWAMCDGSKI-ZIAGYGMSSA-N 1 2 315.377 0.297 10 30 DBEELO C[N@@H+]1CCO[C@H](CNC(=O)NCc2nnc3n2CCCC3)C1 ZINC000329099755 544469338 /nfs/dbraw/zinc/46/93/38/544469338.db2.gz MJYCYOBKRPKFDW-LLVKDONJSA-N 1 2 308.386 -0.051 10 30 DBEELO C[N@H+]1CCO[C@H](CNC(=O)NCc2nnc3n2CCCC3)C1 ZINC000329099755 544469342 /nfs/dbraw/zinc/46/93/42/544469342.db2.gz MJYCYOBKRPKFDW-LLVKDONJSA-N 1 2 308.386 -0.051 10 30 DBEELO C[C@@H](CNC(=O)NCc1nc(N(C)C)no1)[NH+]1CCOCC1 ZINC000328897492 665126233 /nfs/dbraw/zinc/12/62/33/665126233.db2.gz XKRXPDFMGCZEGM-JTQLQIEISA-N 1 2 312.374 -0.140 10 30 DBEELO C[C@@H](CC#N)N(C)S(=O)(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000376756159 237330090 /nfs/dbraw/zinc/33/00/90/237330090.db2.gz BZDSAXMGGHSVMX-STQMWFEESA-N 1 2 316.427 -0.128 10 30 DBEELO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000376756155 237331881 /nfs/dbraw/zinc/33/18/81/237331881.db2.gz BZDSAXMGGHSVMX-OLZOCXBDSA-N 1 2 316.427 -0.128 10 30 DBEELO Cc1nc(C(=O)NC[C@H](O)C[NH+]2CCOCC2)ccc1C#N ZINC000193210687 378335695 /nfs/dbraw/zinc/33/56/95/378335695.db2.gz SWGHIHVBGPAUAJ-ZDUSSCGKSA-N 1 2 304.350 -0.315 10 30 DBEELO CO[C@@H]1C[C@@H](c2nc[nH]n2)N(C(=O)NC[C@H]2C[N@H+](C)CCO2)C1 ZINC000329111433 378459530 /nfs/dbraw/zinc/45/95/30/378459530.db2.gz GTDJOUBKVYVTKS-WOPDTQHZSA-N 1 2 324.385 -0.189 10 30 DBEELO CO[C@@H]1C[C@@H](c2nc[nH]n2)N(C(=O)NC[C@H]2C[N@@H+](C)CCO2)C1 ZINC000329111433 378459536 /nfs/dbraw/zinc/45/95/36/378459536.db2.gz GTDJOUBKVYVTKS-WOPDTQHZSA-N 1 2 324.385 -0.189 10 30 DBEELO CO[C@@H]1C[C@@H](c2nnc[nH]2)N(C(=O)NC[C@H]2C[N@H+](C)CCO2)C1 ZINC000329111433 378459544 /nfs/dbraw/zinc/45/95/44/378459544.db2.gz GTDJOUBKVYVTKS-WOPDTQHZSA-N 1 2 324.385 -0.189 10 30 DBEELO CO[C@@H]1C[C@@H](c2nnc[nH]2)N(C(=O)NC[C@H]2C[N@@H+](C)CCO2)C1 ZINC000329111433 378459551 /nfs/dbraw/zinc/45/95/51/378459551.db2.gz GTDJOUBKVYVTKS-WOPDTQHZSA-N 1 2 324.385 -0.189 10 30 DBEELO CN1CCO[C@H](CNC(=O)NCC[N@@H+]2CCOCC2(C)C)C1 ZINC000329133450 378462612 /nfs/dbraw/zinc/46/26/12/378462612.db2.gz YZUYWMJJXIWWOK-CYBMUJFWSA-N 1 2 314.430 -0.069 10 30 DBEELO CN1CCO[C@H](CNC(=O)NCC[N@H+]2CCOCC2(C)C)C1 ZINC000329133450 378462617 /nfs/dbraw/zinc/46/26/17/378462617.db2.gz YZUYWMJJXIWWOK-CYBMUJFWSA-N 1 2 314.430 -0.069 10 30 DBEELO C#CCNC(=O)[C@H](C)[N@@H+]1CC[C@@H](S(=O)(=O)N2CCCC2)C1 ZINC000246844439 380103452 /nfs/dbraw/zinc/10/34/52/380103452.db2.gz KOHSWHVWCWYADS-QWHCGFSZSA-N 1 2 313.423 -0.376 10 30 DBEELO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@@H](S(=O)(=O)N2CCCC2)C1 ZINC000246844439 380103459 /nfs/dbraw/zinc/10/34/59/380103459.db2.gz KOHSWHVWCWYADS-QWHCGFSZSA-N 1 2 313.423 -0.376 10 30 DBEELO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H]2CC[C@H](C)O2)CC1 ZINC000152700957 381621398 /nfs/dbraw/zinc/62/13/98/381621398.db2.gz WGFRHDOGFUVPSH-UONOGXRCSA-N 1 2 307.394 -0.162 10 30 DBEELO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2CC[C@H](C)O2)CC1 ZINC000152700957 381621404 /nfs/dbraw/zinc/62/14/04/381621404.db2.gz WGFRHDOGFUVPSH-UONOGXRCSA-N 1 2 307.394 -0.162 10 30 DBEELO N#Cc1nc(NC[C@@H](O)C[NH+]2CCOCC2)ccc1[N+](=O)[O-] ZINC000302716345 382400081 /nfs/dbraw/zinc/40/00/81/382400081.db2.gz JPLFLMSZXCKEEG-SNVBAGLBSA-N 1 2 307.310 -0.034 10 30 DBEELO C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000247124131 392559274 /nfs/dbraw/zinc/55/92/74/392559274.db2.gz JYKFJXQYMNXCLV-CHWSQXEVSA-N 1 2 321.381 -0.016 10 30 DBEELO C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000247124131 392559276 /nfs/dbraw/zinc/55/92/76/392559276.db2.gz JYKFJXQYMNXCLV-CHWSQXEVSA-N 1 2 321.381 -0.016 10 30 DBEELO C[C@H](O)C[N@@H+]1CCN(S(=O)(=O)N(C)C[C@H](C)C#N)C[C@@H]1C ZINC000407959019 392665786 /nfs/dbraw/zinc/66/57/86/392665786.db2.gz UNNQUTKAOWTHQM-AGIUHOORSA-N 1 2 318.443 -0.290 10 30 DBEELO C[C@H](O)C[N@H+]1CCN(S(=O)(=O)N(C)C[C@H](C)C#N)C[C@@H]1C ZINC000407959019 392665794 /nfs/dbraw/zinc/66/57/94/392665794.db2.gz UNNQUTKAOWTHQM-AGIUHOORSA-N 1 2 318.443 -0.290 10 30 DBEELO C[C@@H](C#N)CN(C)S(=O)(=O)N1CC[N@@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000407959020 392666025 /nfs/dbraw/zinc/66/60/25/392666025.db2.gz UNNQUTKAOWTHQM-AVGNSLFASA-N 1 2 318.443 -0.290 10 30 DBEELO C[C@@H](C#N)CN(C)S(=O)(=O)N1CC[N@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000407959020 392666029 /nfs/dbraw/zinc/66/60/29/392666029.db2.gz UNNQUTKAOWTHQM-AVGNSLFASA-N 1 2 318.443 -0.290 10 30 DBEELO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[N@@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000407977355 392675137 /nfs/dbraw/zinc/67/51/37/392675137.db2.gz QZCMBGFMXRTDPX-AGIUHOORSA-N 1 2 318.443 -0.148 10 30 DBEELO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[N@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000407977355 392675138 /nfs/dbraw/zinc/67/51/38/392675138.db2.gz QZCMBGFMXRTDPX-AGIUHOORSA-N 1 2 318.443 -0.148 10 30 DBEELO C[N@@H+]1CCO[C@@H]2CN(C([O-])=[NH+][C@@H]3CCc4ncnn4C3)C[C@H]21 ZINC000329969827 393321504 /nfs/dbraw/zinc/32/15/04/393321504.db2.gz UQAJMRCKRWQCAL-IJLUTSLNSA-N 1 2 306.370 -0.478 10 30 DBEELO C[N@H+]1CCO[C@@H]2CN(C([O-])=[NH+][C@@H]3CCc4ncnn4C3)C[C@H]21 ZINC000329969827 393321513 /nfs/dbraw/zinc/32/15/13/393321513.db2.gz UQAJMRCKRWQCAL-IJLUTSLNSA-N 1 2 306.370 -0.478 10 30 DBEELO CN1C[C@H](NC(=O)N2CC[C@@H]3OCC[N@H+](C)[C@H]3C2)CCC1=O ZINC000328847321 544454699 /nfs/dbraw/zinc/45/46/99/544454699.db2.gz APRJDAYVGJYOAY-AGIUHOORSA-N 1 2 310.398 -0.074 10 30 DBEELO CN1C[C@H](NC(=O)N2CC[C@@H]3OCC[N@@H+](C)[C@H]3C2)CCC1=O ZINC000328847321 544454705 /nfs/dbraw/zinc/45/47/05/544454705.db2.gz APRJDAYVGJYOAY-AGIUHOORSA-N 1 2 310.398 -0.074 10 30 DBEELO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000408017273 298276628 /nfs/dbraw/zinc/27/66/28/298276628.db2.gz QKKYKDASPZFVEY-FRRDWIJNSA-N 1 2 316.427 -0.130 10 30 DBEELO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000408017273 298276631 /nfs/dbraw/zinc/27/66/31/298276631.db2.gz QKKYKDASPZFVEY-FRRDWIJNSA-N 1 2 316.427 -0.130 10 30 DBEELO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2CC[C@H](C)O2)CC1 ZINC000152701143 332325395 /nfs/dbraw/zinc/32/53/95/332325395.db2.gz WGFRHDOGFUVPSH-KBPBESRZSA-N 1 2 307.394 -0.162 10 30 DBEELO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2CC[C@H](C)O2)CC1 ZINC000152701143 332325396 /nfs/dbraw/zinc/32/53/96/332325396.db2.gz WGFRHDOGFUVPSH-KBPBESRZSA-N 1 2 307.394 -0.162 10 30 DBEELO CCN1CC[NH+]([C@@H]2CCN(C(=O)N[C@@H]3CC(=O)N(C)C3)C2)CC1 ZINC000330157938 336119120 /nfs/dbraw/zinc/11/91/20/336119120.db2.gz ZOASQXZGTCYFIF-ZIAGYGMSSA-N 1 2 323.441 -0.157 10 30 DBEELO Cc1nnc([C@@H]2CN(C(=O)NC[C@@H]3C[N@H+](C)CCO3)CCO2)[nH]1 ZINC000330345685 336173062 /nfs/dbraw/zinc/17/30/62/336173062.db2.gz FMRFSHZNHCSJNN-NEPJUHHUSA-N 1 2 324.385 -0.269 10 30 DBEELO Cc1nnc([C@@H]2CN(C(=O)NC[C@@H]3C[N@@H+](C)CCO3)CCO2)[nH]1 ZINC000330345685 336173064 /nfs/dbraw/zinc/17/30/64/336173064.db2.gz FMRFSHZNHCSJNN-NEPJUHHUSA-N 1 2 324.385 -0.269 10 30 DBEELO Cc1nc([C@@H]2CN(C(=O)NC[C@@H]3C[N@H+](C)CCO3)CCO2)n[nH]1 ZINC000330345685 336173065 /nfs/dbraw/zinc/17/30/65/336173065.db2.gz FMRFSHZNHCSJNN-NEPJUHHUSA-N 1 2 324.385 -0.269 10 30 DBEELO Cc1nc([C@@H]2CN(C(=O)NC[C@@H]3C[N@@H+](C)CCO3)CCO2)n[nH]1 ZINC000330345685 336173067 /nfs/dbraw/zinc/17/30/67/336173067.db2.gz FMRFSHZNHCSJNN-NEPJUHHUSA-N 1 2 324.385 -0.269 10 30 DBEELO C=CC[N@@H+](C[C@@H](O)CN1CCCC1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000121155067 526330978 /nfs/dbraw/zinc/33/09/78/526330978.db2.gz LHBOUMQOXHZYJL-CHWSQXEVSA-N 1 2 316.423 -0.355 10 30 DBEELO C=CC[N@H+](C[C@@H](O)CN1CCCC1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000121155067 526330985 /nfs/dbraw/zinc/33/09/85/526330985.db2.gz LHBOUMQOXHZYJL-CHWSQXEVSA-N 1 2 316.423 -0.355 10 30 DBEELO C=CC[N@@H+](C[C@H](O)CN1CCCC1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000121154892 526331030 /nfs/dbraw/zinc/33/10/30/526331030.db2.gz LHBOUMQOXHZYJL-OLZOCXBDSA-N 1 2 316.423 -0.355 10 30 DBEELO C=CC[N@H+](C[C@H](O)CN1CCCC1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000121154892 526331035 /nfs/dbraw/zinc/33/10/35/526331035.db2.gz LHBOUMQOXHZYJL-OLZOCXBDSA-N 1 2 316.423 -0.355 10 30 DBEELO C#Cc1ccc(C(=O)N2CCO[C@H](C[N@@H+](C)CC(N)=O)C2)cc1 ZINC000897481578 671800740 /nfs/dbraw/zinc/80/07/40/671800740.db2.gz UKKNQFLUQKUPAW-OAHLLOKOSA-N 1 2 315.373 -0.074 10 30 DBEELO C#Cc1ccc(C(=O)N2CCO[C@H](C[N@H+](C)CC(N)=O)C2)cc1 ZINC000897481578 671800742 /nfs/dbraw/zinc/80/07/42/671800742.db2.gz UKKNQFLUQKUPAW-OAHLLOKOSA-N 1 2 315.373 -0.074 10 30 DBEELO C[C@@H](C#N)CN(C)S(=O)(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000370180491 237304601 /nfs/dbraw/zinc/30/46/01/237304601.db2.gz CXDXPQPCMJFOEY-QWHCGFSZSA-N 1 2 316.427 -0.271 10 30 DBEELO C[C@@H](C#N)CN(C)S(=O)(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000370180492 237306500 /nfs/dbraw/zinc/30/65/00/237306500.db2.gz CXDXPQPCMJFOEY-STQMWFEESA-N 1 2 316.427 -0.271 10 30 DBEELO CN(C)/C=[NH+]/c1ncc2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1 ZINC000095908366 375270226 /nfs/dbraw/zinc/27/02/26/375270226.db2.gz BDHOALZAPOYTGB-PRCRKUHXSA-N 1 2 306.326 -0.312 10 30 DBEELO CN1CCO[C@@H](CNC(=O)NCC[N@@H+]2CCOCC2(C)C)C1 ZINC000329133451 378462201 /nfs/dbraw/zinc/46/22/01/378462201.db2.gz YZUYWMJJXIWWOK-ZDUSSCGKSA-N 1 2 314.430 -0.069 10 30 DBEELO CN1CCO[C@@H](CNC(=O)NCC[N@H+]2CCOCC2(C)C)C1 ZINC000329133451 378462205 /nfs/dbraw/zinc/46/22/05/378462205.db2.gz YZUYWMJJXIWWOK-ZDUSSCGKSA-N 1 2 314.430 -0.069 10 30 DBEELO CN(C)c1nccc(CNC(=O)N2C[C@@H]3[C@H](C2)OCC[N@@H+]3C)n1 ZINC000329395979 378480677 /nfs/dbraw/zinc/48/06/77/378480677.db2.gz UGPPUAVOHMTSKS-OLZOCXBDSA-N 1 2 320.397 -0.029 10 30 DBEELO CN(C)c1nccc(CNC(=O)N2C[C@@H]3[C@H](C2)OCC[N@H+]3C)n1 ZINC000329395979 378480684 /nfs/dbraw/zinc/48/06/84/378480684.db2.gz UGPPUAVOHMTSKS-OLZOCXBDSA-N 1 2 320.397 -0.029 10 30 DBEELO N#Cc1cccc(NC(=O)C(=O)NC[C@@H]2C[NH+]3CCN2CC3)c1 ZINC000178962104 379737273 /nfs/dbraw/zinc/73/72/73/379737273.db2.gz VDJHPLPJYMKUJA-CQSZACIVSA-N 1 2 313.361 -0.387 10 30 DBEELO C[N@@H+]1CCO[C@@H](CNC(=O)C(=O)Nc2ccc(C#N)cc2)C1 ZINC000118115396 382570061 /nfs/dbraw/zinc/57/00/61/382570061.db2.gz OZSFYQKPHUTIPA-ZDUSSCGKSA-N 1 2 302.334 -0.056 10 30 DBEELO C[N@H+]1CCO[C@@H](CNC(=O)C(=O)Nc2ccc(C#N)cc2)C1 ZINC000118115396 382570066 /nfs/dbraw/zinc/57/00/66/382570066.db2.gz OZSFYQKPHUTIPA-ZDUSSCGKSA-N 1 2 302.334 -0.056 10 30 DBEELO C[N@@H+]1CCO[C@H](CNC(=O)C(=O)Nc2ccc(C#N)cc2)C1 ZINC000118115394 382570400 /nfs/dbraw/zinc/57/04/00/382570400.db2.gz OZSFYQKPHUTIPA-CYBMUJFWSA-N 1 2 302.334 -0.056 10 30 DBEELO C[N@H+]1CCO[C@H](CNC(=O)C(=O)Nc2ccc(C#N)cc2)C1 ZINC000118115394 382570403 /nfs/dbraw/zinc/57/04/03/382570403.db2.gz OZSFYQKPHUTIPA-CYBMUJFWSA-N 1 2 302.334 -0.056 10 30 DBEELO C[C@H](O)C[N@@H+]1CCN(S(=O)(=O)N(C)[C@@H](C)CC#N)C[C@@H]1C ZINC000407977357 392676015 /nfs/dbraw/zinc/67/60/15/392676015.db2.gz QZCMBGFMXRTDPX-AVGNSLFASA-N 1 2 318.443 -0.148 10 30 DBEELO C[C@H](O)C[N@H+]1CCN(S(=O)(=O)N(C)[C@@H](C)CC#N)C[C@@H]1C ZINC000407977357 392676025 /nfs/dbraw/zinc/67/60/25/392676025.db2.gz QZCMBGFMXRTDPX-AVGNSLFASA-N 1 2 318.443 -0.148 10 30 DBEELO C#CCNC(=O)[C@@H](C)[N@@H+]1CC[C@H](S(=O)(=O)N2CCCC2)C1 ZINC000135674488 393525045 /nfs/dbraw/zinc/52/50/45/393525045.db2.gz KOHSWHVWCWYADS-OLZOCXBDSA-N 1 2 313.423 -0.376 10 30 DBEELO C#CCNC(=O)[C@@H](C)[N@H+]1CC[C@H](S(=O)(=O)N2CCCC2)C1 ZINC000135674488 393525049 /nfs/dbraw/zinc/52/50/49/393525049.db2.gz KOHSWHVWCWYADS-OLZOCXBDSA-N 1 2 313.423 -0.376 10 30 DBEELO C[N@@H+]1CCO[C@H]2CCN(C(=O)CNc3ccc(C#N)cn3)C[C@H]21 ZINC000329176770 412309232 /nfs/dbraw/zinc/30/92/32/412309232.db2.gz LVEMMWAMCDGSKI-KGLIPLIRSA-N 1 2 315.377 0.297 10 30 DBEELO C[N@H+]1CCO[C@H]2CCN(C(=O)CNc3ccc(C#N)cn3)C[C@H]21 ZINC000329176770 412309233 /nfs/dbraw/zinc/30/92/33/412309233.db2.gz LVEMMWAMCDGSKI-KGLIPLIRSA-N 1 2 315.377 0.297 10 30 DBEELO C[C@@H]1OCC[C@@H]1NC(=O)N(C)C[C@@H](O)C[NH+]1CCOCC1 ZINC000328951010 544455451 /nfs/dbraw/zinc/45/54/51/544455451.db2.gz NMDWFGIBRPOONZ-XQQFMLRXSA-N 1 2 301.387 -0.297 10 30 DBEELO O=C(NCCN1C(=O)CCC1=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000329746338 336076571 /nfs/dbraw/zinc/07/65/71/336076571.db2.gz RTYURANHOPKCKA-GFCCVEGCSA-N 1 2 324.381 -0.544 10 30 DBEELO C[NH+]1CCN(C(=O)CC[NH+]=C([O-])N2CCn3ccnc3C2)CC1 ZINC000329807207 336084054 /nfs/dbraw/zinc/08/40/54/336084054.db2.gz BHSWFNDXQQGIBR-UHFFFAOYSA-N 1 2 320.397 -0.223 10 30 DBEELO CN(C)C(=O)[C@H]1CC[C@@H](C(=O)NC[C@H]2C[NH+]3CCN2CC3)O1 ZINC000329233771 378467847 /nfs/dbraw/zinc/46/78/47/378467847.db2.gz MFWSJDFWLPXYBC-RWMBFGLXSA-N 1 2 310.398 -0.422 10 30 DBEELO CN(CC(=O)N1CCOCC1)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000329422963 378482879 /nfs/dbraw/zinc/48/28/79/378482879.db2.gz FXIZNESOXDODCT-LBPRGKRZSA-N 1 2 314.386 -0.978 10 30 DBEELO CN(CC(=O)N1CCOCC1)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000329422963 378482887 /nfs/dbraw/zinc/48/28/87/378482887.db2.gz FXIZNESOXDODCT-LBPRGKRZSA-N 1 2 314.386 -0.978 10 30 DBEELO C#CCNC(=O)c1ccc(NC[C@H](O)C[NH+]2CCOCC2)nc1 ZINC000269354422 380230856 /nfs/dbraw/zinc/23/08/56/380230856.db2.gz KSUAFYNGRQIIOJ-AWEZNQCLSA-N 1 2 318.377 -0.450 10 30 DBEELO C[N@@H+]1CCO[C@H](CNC(=O)C(=O)Nc2cccc(C#N)c2)C1 ZINC000118115592 382570669 /nfs/dbraw/zinc/57/06/69/382570669.db2.gz KGDDJSDMCZRQSB-CYBMUJFWSA-N 1 2 302.334 -0.056 10 30 DBEELO C[N@H+]1CCO[C@H](CNC(=O)C(=O)Nc2cccc(C#N)c2)C1 ZINC000118115592 382570673 /nfs/dbraw/zinc/57/06/73/382570673.db2.gz KGDDJSDMCZRQSB-CYBMUJFWSA-N 1 2 302.334 -0.056 10 30 DBEELO C[C@H](C#N)CN(C)S(=O)(=O)N1CC[C@@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000408017317 392684849 /nfs/dbraw/zinc/68/48/49/392684849.db2.gz QTTUCLAJYQVIKI-UPJWGTAASA-N 1 2 316.427 -0.272 10 30 DBEELO C[C@H](C#N)CN(C)S(=O)(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000408017317 392684853 /nfs/dbraw/zinc/68/48/53/392684853.db2.gz QTTUCLAJYQVIKI-UPJWGTAASA-N 1 2 316.427 -0.272 10 30 DBEELO C[N@@H+]1CCO[C@H]2CCN(C(=O)CNc3ccc(C#N)cn3)C[C@@H]21 ZINC000329176769 412308294 /nfs/dbraw/zinc/30/82/94/412308294.db2.gz LVEMMWAMCDGSKI-KBPBESRZSA-N 1 2 315.377 0.297 10 30 DBEELO C[N@H+]1CCO[C@H]2CCN(C(=O)CNc3ccc(C#N)cn3)C[C@@H]21 ZINC000329176769 412308297 /nfs/dbraw/zinc/30/82/97/412308297.db2.gz LVEMMWAMCDGSKI-KBPBESRZSA-N 1 2 315.377 0.297 10 30 DBEELO C[C@@H](CNC(=O)NCCN1C(=O)CCC1=O)[NH+]1CCOCC1 ZINC000329499648 335984614 /nfs/dbraw/zinc/98/46/14/335984614.db2.gz KBOFVPMUYBPAOO-NSHDSACASA-N 1 2 312.370 -0.640 10 30 DBEELO C[N@@H+]1CCO[C@@H]2CN(C([O-])=[NH+][C@H]3CCc4ncnn4C3)C[C@@H]21 ZINC000329676105 336037379 /nfs/dbraw/zinc/03/73/79/336037379.db2.gz UQAJMRCKRWQCAL-SDDRHHMPSA-N 1 2 306.370 -0.478 10 30 DBEELO C[N@H+]1CCO[C@@H]2CN(C([O-])=[NH+][C@H]3CCc4ncnn4C3)C[C@@H]21 ZINC000329676105 336037381 /nfs/dbraw/zinc/03/73/81/336037381.db2.gz UQAJMRCKRWQCAL-SDDRHHMPSA-N 1 2 306.370 -0.478 10 30 DBEELO C[C@H](Cn1cncn1)NC(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000329728632 336071044 /nfs/dbraw/zinc/07/10/44/336071044.db2.gz HIDCIPIGJSCSPB-OLZOCXBDSA-N 1 2 308.386 -0.013 10 30 DBEELO C#CCNC(=O)CNc1cc(N2CCC[C@H](CO)C2)nc[nH+]1 ZINC000302725853 336366703 /nfs/dbraw/zinc/36/67/03/336366703.db2.gz JSFFRIHYQVWCJZ-LBPRGKRZSA-N 1 2 303.366 -0.153 10 30 DBEELO C#CCNC(=O)CNc1cc(N2CCC[C@H](CO)C2)[nH+]cn1 ZINC000302725853 336366704 /nfs/dbraw/zinc/36/67/04/336366704.db2.gz JSFFRIHYQVWCJZ-LBPRGKRZSA-N 1 2 303.366 -0.153 10 30 DBEELO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000376756153 237330186 /nfs/dbraw/zinc/33/01/86/237330186.db2.gz BZDSAXMGGHSVMX-CHWSQXEVSA-N 1 2 316.427 -0.128 10 30 DBEELO N#CCCN(CC[NH+]1CCOCC1)C[C@@H](O)CN1CCCC1=O ZINC000177028321 237346110 /nfs/dbraw/zinc/34/61/10/237346110.db2.gz DIQMYDXTNHVXBM-OAHLLOKOSA-N 1 2 324.425 -0.482 10 30 DBEELO N#Cc1ccc([C@@H](O)C[N@@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)cc1 ZINC000247955100 375057070 /nfs/dbraw/zinc/05/70/70/375057070.db2.gz FLDLRSUOASIIPT-KBPBESRZSA-N 1 2 314.345 -0.766 10 30 DBEELO N#Cc1ccc([C@@H](O)C[N@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)cc1 ZINC000247955100 375057075 /nfs/dbraw/zinc/05/70/75/375057075.db2.gz FLDLRSUOASIIPT-KBPBESRZSA-N 1 2 314.345 -0.766 10 30 DBEELO CN1C(=O)N[C@@H]2CN(C(=O)NC[C@@H]3C[N@H+](C)CCO3)CC[C@@H]21 ZINC000329119367 378459831 /nfs/dbraw/zinc/45/98/31/378459831.db2.gz JSARVUYIVDMVBG-UTUOFQBUSA-N 1 2 311.386 -0.467 10 30 DBEELO CN1C(=O)N[C@@H]2CN(C(=O)NC[C@@H]3C[N@@H+](C)CCO3)CC[C@@H]21 ZINC000329119367 378459838 /nfs/dbraw/zinc/45/98/38/378459838.db2.gz JSARVUYIVDMVBG-UTUOFQBUSA-N 1 2 311.386 -0.467 10 30 DBEELO C[C@H](C#N)CN(C)S(=O)(=O)N1CC[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000408017314 392685293 /nfs/dbraw/zinc/68/52/93/392685293.db2.gz QTTUCLAJYQVIKI-FRRDWIJNSA-N 1 2 316.427 -0.272 10 30 DBEELO C[C@H](C#N)CN(C)S(=O)(=O)N1CC[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000408017314 392685301 /nfs/dbraw/zinc/68/53/01/392685301.db2.gz QTTUCLAJYQVIKI-FRRDWIJNSA-N 1 2 316.427 -0.272 10 30 DBEELO CC(=O)N1CC[C@H](NC(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)C1 ZINC000329892595 277005921 /nfs/dbraw/zinc/00/59/21/277005921.db2.gz ADWABIYWAASCGB-UONOGXRCSA-N 1 2 310.398 -0.072 10 30 DBEELO C[C@@H](CC#N)N(C)S(=O)(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000376756158 237331548 /nfs/dbraw/zinc/33/15/48/237331548.db2.gz BZDSAXMGGHSVMX-QWHCGFSZSA-N 1 2 316.427 -0.128 10 30 DBEELO N#Cc1ccc(CC(=O)NC[C@@H](O)C[NH+]2CCOCC2)cc1 ZINC000179475599 375521564 /nfs/dbraw/zinc/52/15/64/375521564.db2.gz NSJRHEXYLXHFCP-OAHLLOKOSA-N 1 2 303.362 -0.090 10 30 DBEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)NCCN3CCOCC3)C[C@@H]21 ZINC000328880940 378191811 /nfs/dbraw/zinc/19/18/11/378191811.db2.gz LYEMWYMLFHJEDW-UONOGXRCSA-N 1 2 312.414 -0.363 10 30 DBEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)NCCN3CCOCC3)C[C@@H]21 ZINC000328880940 378191819 /nfs/dbraw/zinc/19/18/19/378191819.db2.gz LYEMWYMLFHJEDW-UONOGXRCSA-N 1 2 312.414 -0.363 10 30 DBEELO C[N@H+]1CCO[C@H](CNC(=O)NCC[NH+]2CCOC(C)(C)C2)C1 ZINC000329115877 378460119 /nfs/dbraw/zinc/46/01/19/378460119.db2.gz NAJBVORDDNVIFR-CYBMUJFWSA-N 1 2 314.430 -0.069 10 30 DBEELO C[NH+]1CCO[C@H](CNC(=O)NCC[N@@H+]2CCOC(C)(C)C2)C1 ZINC000329115877 378460126 /nfs/dbraw/zinc/46/01/26/378460126.db2.gz NAJBVORDDNVIFR-CYBMUJFWSA-N 1 2 314.430 -0.069 10 30 DBEELO CN1CCO[C@H](CNC(=O)NCC[N@@H+]2CCOC(C)(C)C2)C1 ZINC000329115877 378460136 /nfs/dbraw/zinc/46/01/36/378460136.db2.gz NAJBVORDDNVIFR-CYBMUJFWSA-N 1 2 314.430 -0.069 10 30 DBEELO CN1CCO[C@H](CNC(=O)NCC[N@H+]2CCOC(C)(C)C2)C1 ZINC000329115877 378460142 /nfs/dbraw/zinc/46/01/42/378460142.db2.gz NAJBVORDDNVIFR-CYBMUJFWSA-N 1 2 314.430 -0.069 10 30 DBEELO C#CCNC(=O)[C@H](C)[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000105817095 378428047 /nfs/dbraw/zinc/42/80/47/378428047.db2.gz MOLPWLPYMXHBCL-LBPRGKRZSA-N 1 2 313.365 -0.616 10 30 DBEELO N#Cc1ccc(NC(=O)C(=O)NC[C@H]2C[NH+]3CCN2CC3)cc1 ZINC000178965817 379736186 /nfs/dbraw/zinc/73/61/86/379736186.db2.gz UQJYNOBHGGVFGZ-AWEZNQCLSA-N 1 2 313.361 -0.387 10 30 DBEELO C=CC[NH+]1CCN(C(=O)C[C@H]2CCN(S(C)(=O)=O)C2)CC1 ZINC000169784451 380652150 /nfs/dbraw/zinc/65/21/50/380652150.db2.gz UIGVOQBUODWXBD-CYBMUJFWSA-N 1 2 315.439 -0.012 10 30 DBEELO O=C1CCC(=O)N1CC#CC[NH+]1CCN(c2ncccn2)CC1 ZINC000033900418 296315176 /nfs/dbraw/zinc/31/51/76/296315176.db2.gz JYZDVMAKJSAKIG-UHFFFAOYSA-N 1 2 313.361 -0.249 10 30 DBEELO C[N@@H+]1CCO[C@@H](CNC(=O)CNC(=O)c2ccc(C#N)cc2)C1 ZINC000171117899 392161512 /nfs/dbraw/zinc/16/15/12/392161512.db2.gz ALLGBOOLPWUINO-AWEZNQCLSA-N 1 2 316.361 -0.265 10 30 DBEELO C[N@H+]1CCO[C@@H](CNC(=O)CNC(=O)c2ccc(C#N)cc2)C1 ZINC000171117899 392161518 /nfs/dbraw/zinc/16/15/18/392161518.db2.gz ALLGBOOLPWUINO-AWEZNQCLSA-N 1 2 316.361 -0.265 10 30 DBEELO C[C@H](O)C[N@@H+]1CCN(S(=O)(=O)N(C)C[C@H](C)C#N)C[C@H]1C ZINC000407959021 392665935 /nfs/dbraw/zinc/66/59/35/392665935.db2.gz UNNQUTKAOWTHQM-UPJWGTAASA-N 1 2 318.443 -0.290 10 30 DBEELO C[C@H](O)C[N@H+]1CCN(S(=O)(=O)N(C)C[C@H](C)C#N)C[C@H]1C ZINC000407959021 392665940 /nfs/dbraw/zinc/66/59/40/392665940.db2.gz UNNQUTKAOWTHQM-UPJWGTAASA-N 1 2 318.443 -0.290 10 30 DBEELO C[N@@H+]1CCO[C@@H](CNC(=O)NCCC(=O)N2CCOCC2)C1 ZINC000329088322 544468649 /nfs/dbraw/zinc/46/86/49/544468649.db2.gz HVBYXBMUUPQDAU-LBPRGKRZSA-N 1 2 314.386 -0.931 10 30 DBEELO C[N@H+]1CCO[C@@H](CNC(=O)NCCC(=O)N2CCOCC2)C1 ZINC000329088322 544468654 /nfs/dbraw/zinc/46/86/54/544468654.db2.gz HVBYXBMUUPQDAU-LBPRGKRZSA-N 1 2 314.386 -0.931 10 30 DBEELO O=C(NC[C@H](O)C[NH+]1CCOCC1)Nc1ccc(C2CC2)nn1 ZINC000329126902 544473709 /nfs/dbraw/zinc/47/37/09/544473709.db2.gz YTPDZWUQSXSRGO-LBPRGKRZSA-N 1 2 321.381 0.373 10 30 DBEELO O=C(N[C@H]1COC[C@H]1n1ccnn1)N1CCn2cc[nH+]c2C1 ZINC000329518809 544484052 /nfs/dbraw/zinc/48/40/52/544484052.db2.gz PVHHFTSOYFBVNS-WDEREUQCSA-N 1 2 303.326 -0.156 10 30 DBEELO C[C@H]1OCC[C@H]1NC(=O)N(C)C[C@H](O)C[NH+]1CCOCC1 ZINC000330259534 336130751 /nfs/dbraw/zinc/13/07/51/336130751.db2.gz NMDWFGIBRPOONZ-FRRDWIJNSA-N 1 2 301.387 -0.297 10 30 DBEELO C#CCNC(=O)CNc1cc(N2CCCC[C@H]2CO)nc[nH+]1 ZINC000302903181 336373936 /nfs/dbraw/zinc/37/39/36/336373936.db2.gz RJUNHGXPUGUQBE-LBPRGKRZSA-N 1 2 303.366 -0.011 10 30 DBEELO C#CCNC(=O)CNc1cc(N2CCCC[C@H]2CO)[nH+]cn1 ZINC000302903181 336373937 /nfs/dbraw/zinc/37/39/37/336373937.db2.gz RJUNHGXPUGUQBE-LBPRGKRZSA-N 1 2 303.366 -0.011 10 30 DBEELO C#CCNC(=O)CNc1cc(N2CCCC[C@@H]2CO)nc[nH+]1 ZINC000302903180 336374015 /nfs/dbraw/zinc/37/40/15/336374015.db2.gz RJUNHGXPUGUQBE-GFCCVEGCSA-N 1 2 303.366 -0.011 10 30 DBEELO C#CCNC(=O)CNc1cc(N2CCCC[C@@H]2CO)[nH+]cn1 ZINC000302903180 336374016 /nfs/dbraw/zinc/37/40/16/336374016.db2.gz RJUNHGXPUGUQBE-GFCCVEGCSA-N 1 2 303.366 -0.011 10 30 DBEELO C=CCNC(=O)NC(=O)C[NH+]1CCN(c2cc(C)[nH]n2)CC1 ZINC000187174989 526591872 /nfs/dbraw/zinc/59/18/72/526591872.db2.gz JDRDIFIUMPLFGU-UHFFFAOYSA-N 1 2 306.370 -0.148 10 30 DBEELO C[C@H](C#N)CN(C)S(=O)(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000370180490 237306423 /nfs/dbraw/zinc/30/64/23/237306423.db2.gz CXDXPQPCMJFOEY-OLZOCXBDSA-N 1 2 316.427 -0.271 10 30 DBEELO CN(CCC#N)S(=O)(=O)N1CC[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000408017695 374687733 /nfs/dbraw/zinc/68/77/33/374687733.db2.gz UVNCPFLKNYVJSD-NWDGAFQWSA-N 1 2 302.400 -0.518 10 30 DBEELO CN(CCC#N)S(=O)(=O)N1CC[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000408017695 374687737 /nfs/dbraw/zinc/68/77/37/374687737.db2.gz UVNCPFLKNYVJSD-NWDGAFQWSA-N 1 2 302.400 -0.518 10 30 DBEELO C[C@H](C#N)CN(C)S(=O)(=O)N1CC[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000408017310 374688622 /nfs/dbraw/zinc/68/86/22/374688622.db2.gz QTTUCLAJYQVIKI-AGIUHOORSA-N 1 2 316.427 -0.272 10 30 DBEELO C[C@H](C#N)CN(C)S(=O)(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000408017310 374688625 /nfs/dbraw/zinc/68/86/25/374688625.db2.gz QTTUCLAJYQVIKI-AGIUHOORSA-N 1 2 316.427 -0.272 10 30 DBEELO N#Cc1cccc(NC(=O)C(=O)NC[C@H]2C[NH+]3CCN2CC3)c1 ZINC000178962118 379736902 /nfs/dbraw/zinc/73/69/02/379736902.db2.gz VDJHPLPJYMKUJA-AWEZNQCLSA-N 1 2 313.361 -0.387 10 30 DBEELO N#Cc1cccc(S(=O)(=O)CC[N@H+]2C[C@H](O)C[C@@H]2CO)c1 ZINC000185140601 379758485 /nfs/dbraw/zinc/75/84/85/379758485.db2.gz LZTDNNDMYHJSPR-CHWSQXEVSA-N 1 2 310.375 -0.241 10 30 DBEELO N#Cc1cccc(S(=O)(=O)CC[N@@H+]2C[C@H](O)C[C@@H]2CO)c1 ZINC000185140601 379758491 /nfs/dbraw/zinc/75/84/91/379758491.db2.gz LZTDNNDMYHJSPR-CHWSQXEVSA-N 1 2 310.375 -0.241 10 30 DBEELO C[N@@H+]1CCO[C@H](CNC(=O)CNC(=O)c2ccc(C#N)cc2)C1 ZINC000171117896 392161946 /nfs/dbraw/zinc/16/19/46/392161946.db2.gz ALLGBOOLPWUINO-CQSZACIVSA-N 1 2 316.361 -0.265 10 30 DBEELO C[N@H+]1CCO[C@H](CNC(=O)CNC(=O)c2ccc(C#N)cc2)C1 ZINC000171117896 392161950 /nfs/dbraw/zinc/16/19/50/392161950.db2.gz ALLGBOOLPWUINO-CQSZACIVSA-N 1 2 316.361 -0.265 10 30 DBEELO N#Cc1ccc(S(=O)(=O)CC[N@H+]2C[C@H](O)C[C@@H]2CO)cc1 ZINC000179169205 392791838 /nfs/dbraw/zinc/79/18/38/392791838.db2.gz PXPSACUZKKMRSQ-CHWSQXEVSA-N 1 2 310.375 -0.241 10 30 DBEELO N#Cc1ccc(S(=O)(=O)CC[N@@H+]2C[C@H](O)C[C@@H]2CO)cc1 ZINC000179169205 392791846 /nfs/dbraw/zinc/79/18/46/392791846.db2.gz PXPSACUZKKMRSQ-CHWSQXEVSA-N 1 2 310.375 -0.241 10 30 DBEELO COCC[NH+]1CCN(C[C@]2(C#N)C[C@@H]2S(C)(=O)=O)CC1 ZINC000725263991 544465643 /nfs/dbraw/zinc/46/56/43/544465643.db2.gz ZQHBBBIRCQDKDN-QWHCGFSZSA-N 1 2 301.412 -0.423 10 30 DBEELO C[C@H](CNC(=O)NCCN1C(=O)CCC1=O)[NH+]1CCOCC1 ZINC000329499646 544484015 /nfs/dbraw/zinc/48/40/15/544484015.db2.gz KBOFVPMUYBPAOO-LLVKDONJSA-N 1 2 312.370 -0.640 10 30 DBEELO O=C(NC[C@H](O)C[NH+]1CCOCC1)c1cnn2ccncc12 ZINC000330086939 295378918 /nfs/dbraw/zinc/37/89/18/295378918.db2.gz MTOWMZXSEILJNK-NSHDSACASA-N 1 2 305.338 -0.273 10 30 DBEELO CN(CCC#N)S(=O)(=O)N1CC[C@@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000408017692 374688187 /nfs/dbraw/zinc/68/81/87/374688187.db2.gz UVNCPFLKNYVJSD-NEPJUHHUSA-N 1 2 302.400 -0.518 10 30 DBEELO CN(CCC#N)S(=O)(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000408017692 374688192 /nfs/dbraw/zinc/68/81/92/374688192.db2.gz UVNCPFLKNYVJSD-NEPJUHHUSA-N 1 2 302.400 -0.518 10 30 DBEELO N#C[C@@H]1CSCCN1S(=O)(=O)CCC[NH+]1CCOCC1 ZINC000408243364 374796228 /nfs/dbraw/zinc/79/62/28/374796228.db2.gz GRHKIPDQTJOBRI-GFCCVEGCSA-N 1 2 319.452 -0.021 10 30 DBEELO CN1CCO[C@H]2CCN(C(=O)NC[C@@H]3C[N@H+](C)CCO3)C[C@H]21 ZINC000328850543 378190103 /nfs/dbraw/zinc/19/01/03/378190103.db2.gz BOYFZXSZKSRHGF-MCIONIFRSA-N 1 2 312.414 -0.364 10 30 DBEELO CN1CCO[C@H]2CCN(C(=O)NC[C@@H]3C[N@@H+](C)CCO3)C[C@H]21 ZINC000328850543 378190109 /nfs/dbraw/zinc/19/01/09/378190109.db2.gz BOYFZXSZKSRHGF-MCIONIFRSA-N 1 2 312.414 -0.364 10 30 DBEELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)NCCN3CCOCC3)C[C@H]21 ZINC000328880945 378192597 /nfs/dbraw/zinc/19/25/97/378192597.db2.gz LYEMWYMLFHJEDW-ZIAGYGMSSA-N 1 2 312.414 -0.363 10 30 DBEELO C[N@H+]1CCO[C@@H]2CCN(C(=O)NCCN3CCOCC3)C[C@H]21 ZINC000328880945 378192604 /nfs/dbraw/zinc/19/26/04/378192604.db2.gz LYEMWYMLFHJEDW-ZIAGYGMSSA-N 1 2 312.414 -0.363 10 30 DBEELO CN1CC[N@H+](C)C[C@H]1CNC(=O)N1CCC[C@H]1Cn1ccnn1 ZINC000329062713 378455875 /nfs/dbraw/zinc/45/58/75/378455875.db2.gz NYUAYEQYGRYOTG-UONOGXRCSA-N 1 2 321.429 -0.098 10 30 DBEELO CN1CC[N@@H+](C)C[C@H]1CNC(=O)N1CCC[C@H]1Cn1ccnn1 ZINC000329062713 378455879 /nfs/dbraw/zinc/45/58/79/378455879.db2.gz NYUAYEQYGRYOTG-UONOGXRCSA-N 1 2 321.429 -0.098 10 30 DBEELO CN1C(=O)N[C@@H]2CN(C(=O)NC[C@H]3C[N@H+](C)CCO3)CC[C@@H]21 ZINC000329119083 378459758 /nfs/dbraw/zinc/45/97/58/378459758.db2.gz JSARVUYIVDMVBG-TUAOUCFPSA-N 1 2 311.386 -0.467 10 30 DBEELO CN1C(=O)N[C@@H]2CN(C(=O)NC[C@H]3C[N@@H+](C)CCO3)CC[C@@H]21 ZINC000329119083 378459763 /nfs/dbraw/zinc/45/97/63/378459763.db2.gz JSARVUYIVDMVBG-TUAOUCFPSA-N 1 2 311.386 -0.467 10 30 DBEELO C[N@@H+]1CCO[C@@H]2CN(C(=O)NCCN3CCNC(=O)C3)C[C@H]21 ZINC000329266660 378471139 /nfs/dbraw/zinc/47/11/39/378471139.db2.gz CWNKXVACTDYFGK-VXGBXAGGSA-N 1 2 311.386 -0.813 10 30 DBEELO C[N@H+]1CCO[C@@H]2CN(C(=O)NCCN3CCNC(=O)C3)C[C@H]21 ZINC000329266660 378471146 /nfs/dbraw/zinc/47/11/46/378471146.db2.gz CWNKXVACTDYFGK-VXGBXAGGSA-N 1 2 311.386 -0.813 10 30 DBEELO C=CCNC(=O)[C@H](C)[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000105816962 378428406 /nfs/dbraw/zinc/42/84/06/378428406.db2.gz SWMZOWIAHGVVGN-LBPRGKRZSA-N 1 2 315.381 -0.063 10 30 DBEELO C[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C)C(=O)N1CCS(=O)(=O)CC1 ZINC000329345617 378477783 /nfs/dbraw/zinc/47/77/83/378477783.db2.gz QZGSYZSBXVDFCE-QWRGUYRKSA-N 1 2 317.411 -0.317 10 30 DBEELO C[C@H](NC(=O)[C@@H]1CCC[N@H+]1C)C(=O)N1CCS(=O)(=O)CC1 ZINC000329345617 378477789 /nfs/dbraw/zinc/47/77/89/378477789.db2.gz QZGSYZSBXVDFCE-QWRGUYRKSA-N 1 2 317.411 -0.317 10 30 DBEELO C=CC[NH+]1CCN(C(=O)C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 ZINC000169784450 380652080 /nfs/dbraw/zinc/65/20/80/380652080.db2.gz UIGVOQBUODWXBD-ZDUSSCGKSA-N 1 2 315.439 -0.012 10 30 DBEELO CC[N@@H+]1CCO[C@@H](CNS(=O)(=O)c2ccc(C#N)nc2)C1 ZINC000227218712 382638901 /nfs/dbraw/zinc/63/89/01/382638901.db2.gz CMKAFSZSKCCWNY-LBPRGKRZSA-N 1 2 310.379 -0.048 10 30 DBEELO CC[N@H+]1CCO[C@@H](CNS(=O)(=O)c2ccc(C#N)nc2)C1 ZINC000227218712 382638902 /nfs/dbraw/zinc/63/89/02/382638902.db2.gz CMKAFSZSKCCWNY-LBPRGKRZSA-N 1 2 310.379 -0.048 10 30 DBEELO CC[N@@H+]1CCO[C@H](CNS(=O)(=O)c2ccc(C#N)nc2)C1 ZINC000227218717 382638931 /nfs/dbraw/zinc/63/89/31/382638931.db2.gz CMKAFSZSKCCWNY-GFCCVEGCSA-N 1 2 310.379 -0.048 10 30 DBEELO CC[N@H+]1CCO[C@H](CNS(=O)(=O)c2ccc(C#N)nc2)C1 ZINC000227218717 382638933 /nfs/dbraw/zinc/63/89/33/382638933.db2.gz CMKAFSZSKCCWNY-GFCCVEGCSA-N 1 2 310.379 -0.048 10 30 DBEELO C[C@H](O)C[N@@H+]1CCN(S(=O)(=O)N(C)CCC#N)C[C@@H]1C ZINC000408433105 392407997 /nfs/dbraw/zinc/40/79/97/392407997.db2.gz KIVOEDGNTHHCLV-RYUDHWBXSA-N 1 2 304.416 -0.536 10 30 DBEELO C[C@H](O)C[N@H+]1CCN(S(=O)(=O)N(C)CCC#N)C[C@@H]1C ZINC000408433105 392408002 /nfs/dbraw/zinc/40/80/02/392408002.db2.gz KIVOEDGNTHHCLV-RYUDHWBXSA-N 1 2 304.416 -0.536 10 30 DBEELO C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000247124145 392559339 /nfs/dbraw/zinc/55/93/39/392559339.db2.gz JYKFJXQYMNXCLV-QWHCGFSZSA-N 1 2 321.381 -0.016 10 30 DBEELO C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000247124145 392559340 /nfs/dbraw/zinc/55/93/40/392559340.db2.gz JYKFJXQYMNXCLV-QWHCGFSZSA-N 1 2 321.381 -0.016 10 30 DBEELO C=CCNC(=O)C[N@@H+]1CC[C@H](S(=O)(=O)N2CCCC2)C1 ZINC000135677180 393524443 /nfs/dbraw/zinc/52/44/43/393524443.db2.gz JNVWQGORYRMLAQ-LBPRGKRZSA-N 1 2 301.412 -0.212 10 30 DBEELO C=CCNC(=O)C[N@H+]1CC[C@H](S(=O)(=O)N2CCCC2)C1 ZINC000135677180 393524448 /nfs/dbraw/zinc/52/44/48/393524448.db2.gz JNVWQGORYRMLAQ-LBPRGKRZSA-N 1 2 301.412 -0.212 10 30 DBEELO C[N@@H+]1CCO[C@H](CNC(=O)NC[C@H](O)C2CCOCC2)C1 ZINC000329577997 544484127 /nfs/dbraw/zinc/48/41/27/544484127.db2.gz KLSJAVJDDOSYMW-OLZOCXBDSA-N 1 2 301.387 -0.392 10 30 DBEELO C[N@H+]1CCO[C@H](CNC(=O)NC[C@H](O)C2CCOCC2)C1 ZINC000329577997 544484130 /nfs/dbraw/zinc/48/41/30/544484130.db2.gz KLSJAVJDDOSYMW-OLZOCXBDSA-N 1 2 301.387 -0.392 10 30 DBEELO C[N@@H+]1CCO[C@H](CNC(=O)NC[C@@H](O)C2CCOCC2)C1 ZINC000329577996 544484259 /nfs/dbraw/zinc/48/42/59/544484259.db2.gz KLSJAVJDDOSYMW-CHWSQXEVSA-N 1 2 301.387 -0.392 10 30 DBEELO C[N@H+]1CCO[C@H](CNC(=O)NC[C@@H](O)C2CCOCC2)C1 ZINC000329577996 544484263 /nfs/dbraw/zinc/48/42/63/544484263.db2.gz KLSJAVJDDOSYMW-CHWSQXEVSA-N 1 2 301.387 -0.392 10 30 DBEELO O=C(NC[C@@H](O)C[NH+]1CCOCC1)c1cnn2ncccc12 ZINC000329604829 336004078 /nfs/dbraw/zinc/00/40/78/336004078.db2.gz HBLHVKRKPUQMFE-LLVKDONJSA-N 1 2 305.338 -0.273 10 30 DBEELO C[C@H]1OCC[C@H]1NC(=O)N(C)C[C@@H](O)C[NH+]1CCOCC1 ZINC000330259535 336130733 /nfs/dbraw/zinc/13/07/33/336130733.db2.gz NMDWFGIBRPOONZ-JHJVBQTASA-N 1 2 301.387 -0.297 10 30 DBEELO C[C@H](C(=O)N(C)CC(=O)NC1CC1)[N@H+]1C[C@@H]2[C@H](C1)OCCN2C ZINC000330308379 336146349 /nfs/dbraw/zinc/14/63/49/336146349.db2.gz SRHBCISCKSPECW-BNOWGMLFSA-N 1 2 324.425 -0.033 10 30 DBEELO C[C@H](C(=O)N(C)CC(=O)NC1CC1)[N@@H+]1C[C@@H]2[C@H](C1)OCCN2C ZINC000330308379 336146351 /nfs/dbraw/zinc/14/63/51/336146351.db2.gz SRHBCISCKSPECW-BNOWGMLFSA-N 1 2 324.425 -0.033 10 30 DBEELO C[C@H](C(=O)N(C)CC(=O)NC1CC1)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C ZINC000330308379 336146353 /nfs/dbraw/zinc/14/63/53/336146353.db2.gz SRHBCISCKSPECW-BNOWGMLFSA-N 1 2 324.425 -0.033 10 30 DBEELO C[C@H](C(=O)N(C)CC(=O)NC1CC1)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C ZINC000330308379 336146355 /nfs/dbraw/zinc/14/63/55/336146355.db2.gz SRHBCISCKSPECW-BNOWGMLFSA-N 1 2 324.425 -0.033 10 30 DBEELO C#CCNC(=O)c1ccc(NC[C@@H](O)C[NH+]2CCOCC2)nc1 ZINC000269354423 337636352 /nfs/dbraw/zinc/63/63/52/337636352.db2.gz KSUAFYNGRQIIOJ-CQSZACIVSA-N 1 2 318.377 -0.450 10 30 DBEELO