smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CC[NH+]2CCC(C[N@@H+](C)Cc3nc(-c4cccs4)oc3C)CC2)cc1 ZINC000012454850 523949791 /nfs/dbraw/zinc/94/97/91/523949791.db2.gz BOOQATCESWTTKY-UHFFFAOYSA-N 2 1 439.625 5.107 50 0 IKAAMP O=C(Nc1ccc(F)cc1)[C@H]([NH2+]Cc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1 ZINC000012567909 527203897 /nfs/dbraw/zinc/20/38/97/527203897.db2.gz GZAUTCLIFAWKCK-AREMUKBSSA-N 2 1 431.555 5.281 50 0 IKAAMP COCC[NH+]1CCC(C[N@@H+](Cc2ccncc2)Cc2ccc(-c3ccc(C)o3)cc2)CC1 ZINC000011668229 556346558 /nfs/dbraw/zinc/34/65/58/556346558.db2.gz SALFITNXXRVIAE-UHFFFAOYSA-N 2 1 433.596 5.011 50 0 IKAAMP COc1ccc(CC[NH+]2CCC(C[N@@H+](C)Cc3ccc([C@@H]4CCCCO4)s3)CC2)cc1 ZINC000015080349 556500673 /nfs/dbraw/zinc/50/06/73/556500673.db2.gz SUOBSGVLCVKZDU-VWLOTQADSA-N 2 1 442.669 5.385 50 0 IKAAMP Cc1cc(OC(=O)[C@@H]([NH3+])CCCC[NH3+])cc2c1[C@]1(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]1C2 ZINC000043154457 556661163 /nfs/dbraw/zinc/66/11/63/556661163.db2.gz FETXNEPHJSHBDW-XICLYOTNSA-N 2 1 440.672 5.413 50 0 IKAAMP Cc1ccccc1C[NH+]1CCC(C[N@@H+](Cc2cnn(C(C)C)c2)Cc2cccnc2)CC1 ZINC000055132402 556735725 /nfs/dbraw/zinc/73/57/25/556735725.db2.gz AOUNNAWYVQTXKM-UHFFFAOYSA-N 2 1 431.628 5.082 50 0 IKAAMP Cc1ccccc1C[NH+]1CCC(C[N@H+](Cc2cnn(C(C)C)c2)Cc2cccnc2)CC1 ZINC000055132402 556735729 /nfs/dbraw/zinc/73/57/29/556735729.db2.gz AOUNNAWYVQTXKM-UHFFFAOYSA-N 2 1 431.628 5.082 50 0 IKAAMP COc1cccc2c1OCC(C[N@H+](Cc1cccnc1)CC1CC[NH+](C3CCCC3)CC1)=C2 ZINC000055244469 556738534 /nfs/dbraw/zinc/73/85/34/556738534.db2.gz QCABZONRJQLWBW-UHFFFAOYSA-N 2 1 447.623 5.023 50 0 IKAAMP COc1cc(C[N@@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c(Cl)cc1O ZINC000067741805 556846214 /nfs/dbraw/zinc/84/62/14/556846214.db2.gz BCLCSDBUZXICKY-UHFFFAOYSA-N 2 1 444.019 5.106 50 0 IKAAMP COc1cc(C[N@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c(Cl)cc1O ZINC000067741805 556846217 /nfs/dbraw/zinc/84/62/17/556846217.db2.gz BCLCSDBUZXICKY-UHFFFAOYSA-N 2 1 444.019 5.106 50 0 IKAAMP C[C@H]([NH3+])[C@@H](c1ccccc1)[PH+]1Cc2ccc3ccccc3c2-c2c(ccc3ccccc32)C1 ZINC000098072777 557233047 /nfs/dbraw/zinc/23/30/47/557233047.db2.gz BHRXRWRXVSJNML-BGOLNKOXSA-N 2 1 445.546 8.244 50 0 IKAAMP COc1ccc(C[N@@H+]2C[C@@H](c3cccc(C(F)(F)F)c3)[C@@H](C[NH+]3CCCCC3)C2)cc1 ZINC000034723294 568824310 /nfs/dbraw/zinc/82/43/10/568824310.db2.gz YYCBLFJRKNEGLY-URXFXBBRSA-N 2 1 432.530 5.416 50 0 IKAAMP COc1ccc(C[N@H+]2C[C@@H](C[NH+]3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000169679899 568991293 /nfs/dbraw/zinc/99/12/93/568991293.db2.gz YYCBLFJRKNEGLY-ZJSXRUAMSA-N 2 1 432.530 5.416 50 0 IKAAMP Cc1ccc(C)c(NC(=O)[C@@H]([NH2+]Cc2ccc(C[NH+]3CCCC3)cc2)c2ccccc2)c1 ZINC000009516710 569543469 /nfs/dbraw/zinc/54/34/69/569543469.db2.gz OYAVSBZRBKQKCH-MHZLTWQESA-N 2 1 427.592 5.369 50 0 IKAAMP Cc1ccccc1-c1ncc(C[N@@H+](C[C@@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)cn1 ZINC000012301422 525013922 /nfs/dbraw/zinc/01/39/22/525013922.db2.gz FQSYAOGNKJLHRU-SANMLTNESA-N 2 1 448.655 5.088 50 0 IKAAMP Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1C[NH+]1CCC([C@@H](C)[NH+]2CCOCC2)CC1 ZINC000012478985 526728113 /nfs/dbraw/zinc/72/81/13/526728113.db2.gz CXMSCLBRCASJEM-OAQYLSRUSA-N 2 1 445.607 5.250 50 0 IKAAMP CC[NH+](CC)CCC[NH2+]Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000013734444 556297126 /nfs/dbraw/zinc/29/71/26/556297126.db2.gz KDALPESUEQIIEZ-UHFFFAOYSA-N 2 1 425.400 5.403 50 0 IKAAMP Cc1oc(-c2cccs2)nc1C[N@@H+](C)CC1CC[NH+](CCc2cccc(F)c2)CC1 ZINC000011817036 556359503 /nfs/dbraw/zinc/35/95/03/556359503.db2.gz VZPYMAANXRKUPN-UHFFFAOYSA-N 2 1 427.589 5.237 50 0 IKAAMP O=C(c1cc2ccccc2o1)N(CC[NH+]1CCCCC1)C[C@@H]1CCC[N@H+](C2CCCC2)C1 ZINC000011874619 556370704 /nfs/dbraw/zinc/37/07/04/556370704.db2.gz YAUWEXCOWZTTHC-JOCHJYFZSA-N 2 1 437.628 5.016 50 0 IKAAMP COCc1ccc(C[N@H+](Cc2cccnc2)CC2CC[NH+](Cc3ccccc3C)CC2)o1 ZINC000015064657 556492147 /nfs/dbraw/zinc/49/21/47/556492147.db2.gz KHWCPFRJHXLOJH-UHFFFAOYSA-N 2 1 433.596 5.044 50 0 IKAAMP CC1(C)CC([NH2+]Cc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)CC(C)(C)[NH2+]1 ZINC000023805481 557117030 /nfs/dbraw/zinc/11/70/30/557117030.db2.gz OOGNUYGERQIYKY-UHFFFAOYSA-N 2 1 434.411 5.645 50 0 IKAAMP FC(F)(F)c1cccc([C@@H]2C[N@H+](Cc3ccc(Cl)cc3)C[C@H]2C[NH+]2CCCCC2)c1 ZINC000105047005 557473538 /nfs/dbraw/zinc/47/35/38/557473538.db2.gz XSYUPDUXSVZVGK-OFNKIYASSA-N 2 1 436.949 6.060 50 0 IKAAMP FC(F)(F)c1cccc([C@@H]2C[N@@H+](Cc3ccc(Cl)cc3)C[C@H]2C[NH+]2CCCCC2)c1 ZINC000105047005 557473540 /nfs/dbraw/zinc/47/35/40/557473540.db2.gz XSYUPDUXSVZVGK-OFNKIYASSA-N 2 1 436.949 6.060 50 0 IKAAMP C[N@H+](Cc1ccccc1)C[C@@H](O)COc1ccc(C[NH2+]Cc2cccc3ccccc32)cc1 ZINC000011879853 569262980 /nfs/dbraw/zinc/26/29/80/569262980.db2.gz BXRIFQNGYZVUDX-HHHXNRCGSA-N 2 1 440.587 5.001 50 0 IKAAMP COc1cccc(C[N@H+]2C[C@@H](C[NH+]3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)c1 ZINC000227049319 569431398 /nfs/dbraw/zinc/43/13/98/569431398.db2.gz OZQKILQMNRJXOJ-ZJSXRUAMSA-N 2 1 432.530 5.416 50 0 IKAAMP COc1cccc(C[N@H+]2C[C@H](C[NH+]3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)c1 ZINC000227049329 569431430 /nfs/dbraw/zinc/43/14/30/569431430.db2.gz OZQKILQMNRJXOJ-XUZZJYLKSA-N 2 1 432.530 5.416 50 0 IKAAMP COCC[N@@H+](Cc1ccccn1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2ccsc2)CC1 ZINC000039356756 569481506 /nfs/dbraw/zinc/48/15/06/569481506.db2.gz XXMOWKPVSMMORK-MHZLTWQESA-N 2 1 449.664 5.115 50 0 IKAAMP Cc1cc(C)cc(NC(=O)[C@H]([NH2+]Cc2ccc(C[NH+]3CCCC3)cc2)c2ccccc2)c1 ZINC000009515979 569543396 /nfs/dbraw/zinc/54/33/96/569543396.db2.gz QPXDLYZZCYSENM-HHHXNRCGSA-N 2 1 427.592 5.369 50 0 IKAAMP Cc1ccc(C)c(NC(=O)[C@H]([NH2+]Cc2ccc(C[NH+]3CCCC3)cc2)c2ccccc2)c1 ZINC000009516709 569543523 /nfs/dbraw/zinc/54/35/23/569543523.db2.gz OYAVSBZRBKQKCH-HHHXNRCGSA-N 2 1 427.592 5.369 50 0 IKAAMP CC[N@@H+](Cc1ccc(Oc2ncccn2)cc1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012714739 521330411 /nfs/dbraw/zinc/33/04/11/521330411.db2.gz WHRXNERUIONHKB-XMMPIXPASA-N 2 1 448.586 5.185 50 0 IKAAMP CC[N@H+](Cc1ccc(Oc2ncccn2)cc1)C[C@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012714739 521330420 /nfs/dbraw/zinc/33/04/20/521330420.db2.gz WHRXNERUIONHKB-XMMPIXPASA-N 2 1 448.586 5.185 50 0 IKAAMP CC[NH+](Cc1ccc(Oc2ncccn2)cc1)C[C@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000012714739 521330428 /nfs/dbraw/zinc/33/04/28/521330428.db2.gz WHRXNERUIONHKB-XMMPIXPASA-N 2 1 448.586 5.185 50 0 IKAAMP CC[NH+](Cc1ccc(Oc2ncccn2)cc1)C[C@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000012714739 521330435 /nfs/dbraw/zinc/33/04/35/521330435.db2.gz WHRXNERUIONHKB-XMMPIXPASA-N 2 1 448.586 5.185 50 0 IKAAMP CC[N@@H+](Cc1ccc(Oc2ncccn2)cc1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012714735 521331037 /nfs/dbraw/zinc/33/10/37/521331037.db2.gz WHRXNERUIONHKB-DEOSSOPVSA-N 2 1 448.586 5.185 50 0 IKAAMP CC[N@H+](Cc1ccc(Oc2ncccn2)cc1)C[C@@H]1CCC[NH+](CCc2cccc(F)c2)C1 ZINC000012714735 521331045 /nfs/dbraw/zinc/33/10/45/521331045.db2.gz WHRXNERUIONHKB-DEOSSOPVSA-N 2 1 448.586 5.185 50 0 IKAAMP CC[NH+](Cc1ccc(Oc2ncccn2)cc1)C[C@@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000012714735 521331051 /nfs/dbraw/zinc/33/10/51/521331051.db2.gz WHRXNERUIONHKB-DEOSSOPVSA-N 2 1 448.586 5.185 50 0 IKAAMP CC[NH+](Cc1ccc(Oc2ncccn2)cc1)C[C@@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000012714735 521331059 /nfs/dbraw/zinc/33/10/59/521331059.db2.gz WHRXNERUIONHKB-DEOSSOPVSA-N 2 1 448.586 5.185 50 0 IKAAMP Cc1oc(-c2cccs2)nc1C[N@@H+](C[C@@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000012468578 526747474 /nfs/dbraw/zinc/74/74/74/526747474.db2.gz WWTVSSQQSUGILN-QFIPXVFZSA-N 2 1 443.657 5.347 50 0 IKAAMP COc1cccc(C[N@H+]2C[C@@H](C[NH+]3CCCCC3)[C@H](c3cccc(C(F)(F)F)c3)C2)c1 ZINC000034723346 555862079 /nfs/dbraw/zinc/86/20/79/555862079.db2.gz OZQKILQMNRJXOJ-QPPBQGQZSA-N 2 1 432.530 5.416 50 0 IKAAMP CC[NH+]1CCC([NH+]2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)CC1 ZINC000012076463 556397973 /nfs/dbraw/zinc/39/79/73/556397973.db2.gz VJRJEGLBGBXWAV-UHFFFAOYSA-N 2 1 426.004 5.142 50 0 IKAAMP CC(=O)c1cccc(C[N@@H+](Cc2cccnc2)CC2CC[NH+](Cc3ccccc3C)CC2)c1 ZINC000055280976 556739413 /nfs/dbraw/zinc/73/94/13/556739413.db2.gz CADMNOJGUZICFO-UHFFFAOYSA-N 2 1 441.619 5.507 50 0 IKAAMP CC(=O)c1cccc(C[N@H+](Cc2cccnc2)CC2CC[NH+](Cc3ccccc3C)CC2)c1 ZINC000055280976 556739417 /nfs/dbraw/zinc/73/94/17/556739417.db2.gz CADMNOJGUZICFO-UHFFFAOYSA-N 2 1 441.619 5.507 50 0 IKAAMP Fc1ccc2nc(C[N@H+](Cc3cccnc3)CC3CC[NH+](C4CCCC4)CC3)ccc2c1 ZINC000067674693 556845975 /nfs/dbraw/zinc/84/59/75/556845975.db2.gz UIBKUHKDEXWYSQ-UHFFFAOYSA-N 2 1 432.587 5.426 50 0 IKAAMP c1cnn(-c2cccc(C[NH+](Cc3cccnc3)C[C@H]3CCC[N@@H+](C4CCCCC4)C3)c2)c1 ZINC000067846711 556847320 /nfs/dbraw/zinc/84/73/20/556847320.db2.gz DNYQGOODPLIZLG-AREMUKBSSA-N 2 1 443.639 5.314 50 0 IKAAMP c1cnn(-c2cccc(C[NH+](Cc3cccnc3)C[C@H]3CCC[N@H+](C4CCCCC4)C3)c2)c1 ZINC000067846711 556847325 /nfs/dbraw/zinc/84/73/25/556847325.db2.gz DNYQGOODPLIZLG-AREMUKBSSA-N 2 1 443.639 5.314 50 0 IKAAMP c1cnn(-c2cccc(C[N@@H+](Cc3cccnc3)C[C@H]3CCC[NH+](C4CCCCC4)C3)c2)c1 ZINC000067846711 556847328 /nfs/dbraw/zinc/84/73/28/556847328.db2.gz DNYQGOODPLIZLG-AREMUKBSSA-N 2 1 443.639 5.314 50 0 IKAAMP c1cnn(-c2cccc(C[N@H+](Cc3cccnc3)C[C@H]3CCC[NH+](C4CCCCC4)C3)c2)c1 ZINC000067846711 556847332 /nfs/dbraw/zinc/84/73/32/556847332.db2.gz DNYQGOODPLIZLG-AREMUKBSSA-N 2 1 443.639 5.314 50 0 IKAAMP c1[nH]nc(C2CCCCC2)c1C[N@@H+](C[C@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000023129407 557066282 /nfs/dbraw/zinc/06/62/82/557066282.db2.gz ZWGXOFDWUQODCY-RUZDIDTESA-N 2 1 428.665 5.093 50 0 IKAAMP c1nc(-c2ccccc2)sc1C[N@@H+](Cc1cccnc1)CC1CC[NH+](C2CCCC2)CC1 ZINC000023366475 557087877 /nfs/dbraw/zinc/08/78/77/557087877.db2.gz NQOQAZWAJQWBSU-UHFFFAOYSA-N 2 1 446.664 5.862 50 0 IKAAMP C[N@H+](CCNc1ccnc2cc(Cl)ccc21)CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000144389735 557840221 /nfs/dbraw/zinc/84/02/21/557840221.db2.gz WDGQVCRQXSYPCW-UHFFFAOYSA-N 2 1 440.378 5.546 50 0 IKAAMP C[N@@H+](CCNc1ccnc2cc(Cl)ccc21)CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000144389735 557840229 /nfs/dbraw/zinc/84/02/29/557840229.db2.gz WDGQVCRQXSYPCW-UHFFFAOYSA-N 2 1 440.378 5.546 50 0 IKAAMP COc1ccc(C[N@H+]2C[C@H](C[NH+]3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000169679900 568991302 /nfs/dbraw/zinc/99/13/02/568991302.db2.gz YYCBLFJRKNEGLY-XUZZJYLKSA-N 2 1 432.530 5.416 50 0 IKAAMP C[N@H+](Cc1ccccc1)C[C@H](O)COc1ccc(C[NH2+]Cc2cccc3ccccc32)cc1 ZINC000011879854 569262974 /nfs/dbraw/zinc/26/29/74/569262974.db2.gz BXRIFQNGYZVUDX-MHZLTWQESA-N 2 1 440.587 5.001 50 0 IKAAMP Cc1cc(C)cc(NC(=O)[C@@H]([NH2+]Cc2ccc(C[NH+]3CCCC3)cc2)c2ccccc2)c1 ZINC000009515980 569543393 /nfs/dbraw/zinc/54/33/93/569543393.db2.gz QPXDLYZZCYSENM-MHZLTWQESA-N 2 1 427.592 5.369 50 0 IKAAMP COc1ccc(CC[N@H+](Cc2nc(-c3ccccc3)cs2)CC2CC[NH+](C)CC2)cc1 ZINC000012387478 523941781 /nfs/dbraw/zinc/94/17/81/523941781.db2.gz ZHMMMHKIQDPABQ-UHFFFAOYSA-N 2 1 435.637 5.205 50 0 IKAAMP COc1ccccc1C[NH+]1CCC(C[N@H+](Cc2ccc(NC(C)=O)cc2)CC(C)C)CC1 ZINC000012585563 524450120 /nfs/dbraw/zinc/45/01/20/524450120.db2.gz YTSLJPXCQKVTAL-UHFFFAOYSA-N 2 1 437.628 5.024 50 0 IKAAMP Fc1ccc2nc(C[N@@H+](C[C@H]3CCCO3)CC3CC[NH+](C4CCCC4)CC3)ccc2c1 ZINC000012440392 526377349 /nfs/dbraw/zinc/37/73/49/526377349.db2.gz CHGHPAJEQXNJBF-RUZDIDTESA-N 2 1 425.592 5.010 50 0 IKAAMP c1ccc(CC[NH+]2CCC([NH+]3CCC(n4c5ncccc5nc4C4CCC4)CC3)CC2)cc1 ZINC000011839408 526465007 /nfs/dbraw/zinc/46/50/07/526465007.db2.gz TUIAFLIUAJRSCQ-UHFFFAOYSA-N 2 1 443.639 5.043 50 0 IKAAMP O=C(Nc1ccc(F)cc1)[C@@H]([NH2+]Cc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1 ZINC000012567908 527202400 /nfs/dbraw/zinc/20/24/00/527202400.db2.gz GZAUTCLIFAWKCK-SANMLTNESA-N 2 1 431.555 5.281 50 0 IKAAMP FC(F)(F)c1cccc([C@@H]2C[N@H+](Cc3ccc(Cl)cc3)C[C@@H]2C[NH+]2CCCCC2)c1 ZINC000034723289 555861678 /nfs/dbraw/zinc/86/16/78/555861678.db2.gz XSYUPDUXSVZVGK-REWPJTCUSA-N 2 1 436.949 6.060 50 0 IKAAMP FC(F)(F)c1cccc([C@@H]2C[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]2C[NH+]2CCCCC2)c1 ZINC000034723289 555861681 /nfs/dbraw/zinc/86/16/81/555861681.db2.gz XSYUPDUXSVZVGK-REWPJTCUSA-N 2 1 436.949 6.060 50 0 IKAAMP O=C(c1cc2ccccc2o1)N(CC[NH+]1CCCCC1)C[C@H]1CCC[N@H+](C2CCCC2)C1 ZINC000011874620 556370721 /nfs/dbraw/zinc/37/07/21/556370721.db2.gz YAUWEXCOWZTTHC-QFIPXVFZSA-N 2 1 437.628 5.016 50 0 IKAAMP Cc1cc(OC(=O)[C@@H]([NH3+])CCCC[NH3+])cc2c1[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C2 ZINC000043154456 556661189 /nfs/dbraw/zinc/66/11/89/556661189.db2.gz FETXNEPHJSHBDW-HLSUJQSVSA-N 2 1 440.672 5.413 50 0 IKAAMP COc1ccc2[nH]c(C[N@H+](Cc3cccnc3)CC3CC[NH+](C4CCCC4)CC3)c(C)c2c1 ZINC000055054765 556733057 /nfs/dbraw/zinc/73/30/57/556733057.db2.gz OQLIWICBGFESLZ-UHFFFAOYSA-N 2 1 446.639 5.537 50 0 IKAAMP CC(=O)Nc1ccc(C[N@@H+](C)C[C@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000055166252 556736394 /nfs/dbraw/zinc/73/63/94/556736394.db2.gz GNEYUFAQVQXLDT-JOCHJYFZSA-N 2 1 447.545 5.050 50 0 IKAAMP CC(=O)Nc1ccc(C[NH+](C)C[C@H]2CCC[N@H+](CCc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000055166252 556736395 /nfs/dbraw/zinc/73/63/95/556736395.db2.gz GNEYUFAQVQXLDT-JOCHJYFZSA-N 2 1 447.545 5.050 50 0 IKAAMP CC(=O)Nc1ccc(C[NH+](C)C[C@H]2CCC[N@@H+](CCc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000055166252 556736396 /nfs/dbraw/zinc/73/63/96/556736396.db2.gz GNEYUFAQVQXLDT-JOCHJYFZSA-N 2 1 447.545 5.050 50 0 IKAAMP CCn1nc(C)c(C[N@H+](Cc2cccnc2)CC2CC[NH+](Cc3ccccc3C)CC2)c1C ZINC000055242549 556738660 /nfs/dbraw/zinc/73/86/60/556738660.db2.gz HLTGPZYGCXKWPE-UHFFFAOYSA-N 2 1 445.655 5.138 50 0 IKAAMP c1[nH]nc(C2CCCCC2)c1C[N@@H+](C[C@@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000023129406 557066215 /nfs/dbraw/zinc/06/62/15/557066215.db2.gz ZWGXOFDWUQODCY-VWLOTQADSA-N 2 1 428.665 5.093 50 0 IKAAMP C[N@H+](Cc1ccccc1)C[C@@H](O)COc1ccc(C[NH2+]Cc2cc3ccccc3s2)cc1 ZINC000015072079 563017570 /nfs/dbraw/zinc/01/75/70/563017570.db2.gz OBMURPAMIDXUAI-XMMPIXPASA-N 2 1 446.616 5.063 50 0 IKAAMP COCC[N@@H+](Cc1ccccn1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2ccsc2)CC1 ZINC000039356757 569481517 /nfs/dbraw/zinc/48/15/17/569481517.db2.gz XXMOWKPVSMMORK-HHHXNRCGSA-N 2 1 449.664 5.115 50 0 IKAAMP CC(=O)c1cc(C[N@@H+](C[C@H]2CCCO2)CC2CC[NH+](Cc3ccccc3C)CC2)cs1 ZINC000012583045 518276417 /nfs/dbraw/zinc/27/64/17/518276417.db2.gz IAPZJIILFPEKBP-RUZDIDTESA-N 2 1 440.653 5.152 50 0 IKAAMP C[N@H+](Cc1ccc([C@@H]2CCCCO2)s1)CC1CC[NH+](CCc2ccc(F)cc2)CC1 ZINC000012209516 523271510 /nfs/dbraw/zinc/27/15/10/523271510.db2.gz XXVNSGNFQCXDDN-DEOSSOPVSA-N 2 1 430.633 5.515 50 0 IKAAMP Cc1cccc(NC(=O)CCC2CC[NH+](C3CC[NH+](CCc4ccccc4)CC3)CC2)c1 ZINC000012710046 524584455 /nfs/dbraw/zinc/58/44/55/524584455.db2.gz RAEAJRHNVOFAKX-UHFFFAOYSA-N 2 1 433.640 5.133 50 0 IKAAMP Cc1ccccc1-c1ncc(C[N@@H+](C[C@H]2CCCO2)CC2CC[NH+](C3CCCC3)CC2)cn1 ZINC000012301424 525012480 /nfs/dbraw/zinc/01/24/80/525012480.db2.gz FQSYAOGNKJLHRU-AREMUKBSSA-N 2 1 448.655 5.088 50 0 IKAAMP Cc1c(CC[NH2+]C2CC[NH+](CCc3ccccc3)CC2)c2ccccc2n1-c1ccccc1 ZINC000022077859 525702039 /nfs/dbraw/zinc/70/20/39/525702039.db2.gz ITJKNJOTDGFCEL-UHFFFAOYSA-N 2 1 437.631 5.778 50 0 IKAAMP Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1C[NH+]1CCC([C@H](C)[NH+]2CCOCC2)CC1 ZINC000012478980 526729235 /nfs/dbraw/zinc/72/92/35/526729235.db2.gz CXMSCLBRCASJEM-NRFANRHFSA-N 2 1 445.607 5.250 50 0 IKAAMP Cc1oc(-c2cccs2)nc1C[N@@H+](C[C@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000012468583 526747625 /nfs/dbraw/zinc/74/76/25/526747625.db2.gz WWTVSSQQSUGILN-JOCHJYFZSA-N 2 1 443.657 5.347 50 0 IKAAMP CC[NH+](CC)CCC[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000013734160 556297233 /nfs/dbraw/zinc/29/72/33/556297233.db2.gz OFCFHMQHRHGOET-UHFFFAOYSA-N 2 1 445.434 6.547 50 0 IKAAMP Cc1ccccc1C[NH+]1CCC(C[N@@H+](Cc2cc(CC(C)C)n[nH]2)Cc2cccnc2)CC1 ZINC000015067549 556493877 /nfs/dbraw/zinc/49/38/77/556493877.db2.gz XBNPTIWLWGJTGZ-UHFFFAOYSA-N 2 1 445.655 5.226 50 0 IKAAMP Cc1ccccc1C[NH+]1CCC(C[N@H+](Cc2cc(CC(C)C)n[nH]2)Cc2cccnc2)CC1 ZINC000015067549 556493879 /nfs/dbraw/zinc/49/38/79/556493879.db2.gz XBNPTIWLWGJTGZ-UHFFFAOYSA-N 2 1 445.655 5.226 50 0 IKAAMP c1c2ccccc2oc1-c1nn(Cc2ccccc2)cc1C[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000055054657 556733124 /nfs/dbraw/zinc/73/31/24/556733124.db2.gz MPRSRPGBDXIFEF-UHFFFAOYSA-N 2 1 449.558 5.062 50 0 IKAAMP C[C@@H]([NH3+])[C@H](c1ccccc1)[PH+]1Cc2ccc3ccccc3c2-c2c(ccc3ccccc32)C1 ZINC000098072764 557233070 /nfs/dbraw/zinc/23/30/70/557233070.db2.gz BHRXRWRXVSJNML-ROTAYESASA-N 2 1 445.546 8.244 50 0 IKAAMP C[N@H+](Cc1ccccc1)C[C@H](O)COc1ccc(C[NH2+]Cc2cc3ccccc3s2)cc1 ZINC000015072081 563017586 /nfs/dbraw/zinc/01/75/86/563017586.db2.gz OBMURPAMIDXUAI-DEOSSOPVSA-N 2 1 446.616 5.063 50 0 IKAAMP CC[NH+](CC)CCOC(=O)c1ccc(Nc2c3c([nH+]c4ccc(Cl)cc42)CCC3)cc1 ZINC000009693771 569561186 /nfs/dbraw/zinc/56/11/86/569561186.db2.gz LUOBWZIKJPIMIN-UHFFFAOYSA-N 2 1 437.971 5.619 50 0 IKAAMP COc1ccc(C[N@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c(OC)c1C ZINC000012318612 524014318 /nfs/dbraw/zinc/01/43/18/524014318.db2.gz BPKXXLWOCPRZQL-UHFFFAOYSA-N 2 1 437.628 5.064 50 0 IKAAMP COc1ccc(C[N@H+]2C[C@@H](C[NH+]3CCCCC3)[C@H](c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000034723296 555861582 /nfs/dbraw/zinc/86/15/82/555861582.db2.gz YYCBLFJRKNEGLY-QPPBQGQZSA-N 2 1 432.530 5.416 50 0 IKAAMP COc1cccc(C[N@@H+]2C[C@@H](c3cccc(C(F)(F)F)c3)[C@@H](C[NH+]3CCCCC3)C2)c1 ZINC000034723344 555862031 /nfs/dbraw/zinc/86/20/31/555862031.db2.gz OZQKILQMNRJXOJ-URXFXBBRSA-N 2 1 432.530 5.416 50 0 IKAAMP C[NH+](C)CCCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1 ZINC000002974811 556152841 /nfs/dbraw/zinc/15/28/41/556152841.db2.gz HOYNRYNNFWKOEM-UHFFFAOYSA-N 2 1 439.485 5.470 50 0 IKAAMP COc1ccc(CC[NH+]2CCC(C[N@@H+](C)Cc3ccc([C@H]4CCCCO4)s3)CC2)cc1 ZINC000015080353 556500796 /nfs/dbraw/zinc/50/07/96/556500796.db2.gz SUOBSGVLCVKZDU-RUZDIDTESA-N 2 1 442.669 5.385 50 0 IKAAMP Clc1cc2c(cc1C[N@@H+](Cc1cccnc1)CC1CC[NH+](C3CCCC3)CC1)OCO2 ZINC000055197931 556737216 /nfs/dbraw/zinc/73/72/16/556737216.db2.gz FTPDNKOOBBJIBD-UHFFFAOYSA-N 2 1 442.003 5.121 50 0 IKAAMP Clc1cc2c(cc1C[N@H+](Cc1cccnc1)CC1CC[NH+](C3CCCC3)CC1)OCO2 ZINC000055197931 556737220 /nfs/dbraw/zinc/73/72/20/556737220.db2.gz FTPDNKOOBBJIBD-UHFFFAOYSA-N 2 1 442.003 5.121 50 0 IKAAMP Cc1cc(-n2cccn2)ccc1C[N@H+](Cc1cccnc1)CC1CC[NH+](C2CCCC2)CC1 ZINC000067757649 556846411 /nfs/dbraw/zinc/84/64/11/556846411.db2.gz YJLNIOAFFZWILH-UHFFFAOYSA-N 2 1 443.639 5.233 50 0 IKAAMP FC(F)(F)c1cccc([C@H]2C[N@H+](Cc3ccc(Cl)cc3)C[C@H]2C[NH+]2CCCCC2)c1 ZINC000105047003 557473546 /nfs/dbraw/zinc/47/35/46/557473546.db2.gz XSYUPDUXSVZVGK-NFBKMPQASA-N 2 1 436.949 6.060 50 0 IKAAMP FC(F)(F)c1cccc([C@H]2C[N@@H+](Cc3ccc(Cl)cc3)C[C@H]2C[NH+]2CCCCC2)c1 ZINC000105047003 557473548 /nfs/dbraw/zinc/47/35/48/557473548.db2.gz XSYUPDUXSVZVGK-NFBKMPQASA-N 2 1 436.949 6.060 50 0 IKAAMP Cc1ccc(C)c(NC(=O)[C@H]([NH2+]Cc2ccc(C[NH+]3CCCCC3)cc2)c2ccccc2)c1 ZINC000009516069 569543399 /nfs/dbraw/zinc/54/33/99/569543399.db2.gz IDYCCDJTDBRBRE-MUUNZHRXSA-N 2 1 441.619 5.759 50 0 IKAAMP Cc1oc(-c2cccs2)nc1C[N@@H+](C)CC1CC[NH+](CCc2ccc(F)cc2)CC1 ZINC000012761112 526746528 /nfs/dbraw/zinc/74/65/28/526746528.db2.gz PNBNTJMDBMYYMD-UHFFFAOYSA-N 2 1 427.589 5.237 50 0 IKAAMP Cc1ccc([C@@H]2C[N@H+](Cc3cccs3)C[C@@H]2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000034723378 555861914 /nfs/dbraw/zinc/86/19/14/555861914.db2.gz QAVFCVZATIHAMQ-IGKIAQTJSA-N 2 1 431.649 5.094 50 0 IKAAMP Cc1ccc([C@@H]2C[N@@H+](Cc3cccs3)C[C@@H]2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000034723378 555861917 /nfs/dbraw/zinc/86/19/17/555861917.db2.gz QAVFCVZATIHAMQ-IGKIAQTJSA-N 2 1 431.649 5.094 50 0 IKAAMP Cc1ccc([C@H]2C[N@H+](Cc3cccs3)C[C@@H]2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000034723380 555862062 /nfs/dbraw/zinc/86/20/62/555862062.db2.gz QAVFCVZATIHAMQ-RPLLCQBOSA-N 2 1 431.649 5.094 50 0 IKAAMP Cc1ccc([C@H]2C[N@@H+](Cc3cccs3)C[C@@H]2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000034723380 555862067 /nfs/dbraw/zinc/86/20/67/555862067.db2.gz QAVFCVZATIHAMQ-RPLLCQBOSA-N 2 1 431.649 5.094 50 0 IKAAMP Clc1ccc2nc(C[N@H+](Cc3cccnc3)CC3CC[NH+](C4CCCC4)CC3)ccc2c1 ZINC000011938438 556379974 /nfs/dbraw/zinc/37/99/74/556379974.db2.gz OTLWHEZBNCJGOB-UHFFFAOYSA-N 2 1 449.042 5.940 50 0 IKAAMP COc1cccc(-c2nc3cc(F)ccc3cc2C[NH2+]C[C@@H]2CCC[N@H+]3CCCC[C@H]23)c1 ZINC000012025911 556387705 /nfs/dbraw/zinc/38/77/05/556387705.db2.gz GCMXMJWVWVJHDW-HFZDXXHNSA-N 2 1 433.571 5.404 50 0 IKAAMP Cc1ccc(-n2cccn2)c(C[N@H+](Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c1 ZINC000015067309 556493329 /nfs/dbraw/zinc/49/33/29/556493329.db2.gz UFAYVFCWPGSLQX-UHFFFAOYSA-N 2 1 443.639 5.233 50 0 IKAAMP C[C@H]([NH3+])[C@H](c1ccccc1)[PH+]1Cc2ccc3ccccc3c2-c2c(ccc3ccccc32)C1 ZINC000043763979 556665316 /nfs/dbraw/zinc/66/53/16/556665316.db2.gz BHRXRWRXVSJNML-JCOAXYOVSA-N 2 1 445.546 8.244 50 0 IKAAMP Cc1ccccc1C[NH+]1CCC(C[N@H+](Cc2cccnc2)C[C@H]2CCOC(C)(C)C2)CC1 ZINC000011937404 556676257 /nfs/dbraw/zinc/67/62/57/556676257.db2.gz FZWZDBITDWLBRZ-VWLOTQADSA-N 2 1 435.656 5.309 50 0 IKAAMP CCCn1cc(C[N@H+](Cc2cccnc2)CC2CC[NH+](Cc3ccccc3C)CC2)c(C)n1 ZINC000055108721 569288993 /nfs/dbraw/zinc/28/89/93/569288993.db2.gz FYMDJBDJSHJWJY-UHFFFAOYSA-N 2 1 445.655 5.219 50 0 IKAAMP Cc1ccc([C@@H]2C[N@@H+](Cc3cccs3)C[C@H]2CN2CCN(c3ccccc3)CC2)cc1 ZINC000245280435 569502010 /nfs/dbraw/zinc/50/20/10/569502010.db2.gz QAVFCVZATIHAMQ-SQHAQQRYSA-N 2 1 431.649 5.094 50 0 IKAAMP Cc1ccc([C@@H]2C[N@H+](Cc3cccs3)C[C@H]2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000245280435 569502011 /nfs/dbraw/zinc/50/20/11/569502011.db2.gz QAVFCVZATIHAMQ-SQHAQQRYSA-N 2 1 431.649 5.094 50 0 IKAAMP Cc1ccc([C@@H]2C[N@@H+](Cc3cccs3)C[C@H]2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000245280435 569502012 /nfs/dbraw/zinc/50/20/12/569502012.db2.gz QAVFCVZATIHAMQ-SQHAQQRYSA-N 2 1 431.649 5.094 50 0 IKAAMP Cc1ccc([C@H]2C[N@@H+](Cc3cccs3)C[C@H]2CN2CCN(c3ccccc3)CC2)cc1 ZINC000245280433 569502023 /nfs/dbraw/zinc/50/20/23/569502023.db2.gz QAVFCVZATIHAMQ-SHQCIBLASA-N 2 1 431.649 5.094 50 0 IKAAMP Cc1ccc([C@H]2C[N@H+](Cc3cccs3)C[C@H]2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000245280433 569502024 /nfs/dbraw/zinc/50/20/24/569502024.db2.gz QAVFCVZATIHAMQ-SHQCIBLASA-N 2 1 431.649 5.094 50 0 IKAAMP Cc1ccc([C@H]2C[N@@H+](Cc3cccs3)C[C@H]2C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000245280433 569502025 /nfs/dbraw/zinc/50/20/25/569502025.db2.gz QAVFCVZATIHAMQ-SHQCIBLASA-N 2 1 431.649 5.094 50 0 IKAAMP Cc1ccc(C)c(NC(=O)[C@@H]([NH2+]Cc2ccc(C[NH+]3CCCCC3)cc2)c2ccccc2)c1 ZINC000009516070 569543382 /nfs/dbraw/zinc/54/33/82/569543382.db2.gz IDYCCDJTDBRBRE-NDEPHWFRSA-N 2 1 441.619 5.759 50 0 IKAAMP CC(=O)c1cc(C[N@@H+](C[C@@H]2CCCO2)CC2CC[NH+](Cc3ccccc3C)CC2)cs1 ZINC000012583037 518275663 /nfs/dbraw/zinc/27/56/63/518275663.db2.gz IAPZJIILFPEKBP-VWLOTQADSA-N 2 1 440.653 5.152 50 0 IKAAMP C[N@H+](Cc1ccc([C@H]2CCCCO2)s1)CC1CC[NH+](CCc2ccc(F)cc2)CC1 ZINC000012209522 523273865 /nfs/dbraw/zinc/27/38/65/523273865.db2.gz XXVNSGNFQCXDDN-XMMPIXPASA-N 2 1 430.633 5.515 50 0 IKAAMP COCC[NH+]1CCC(C[N@@H+](C)Cc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)CC1 ZINC000012710622 523812268 /nfs/dbraw/zinc/81/22/68/523812268.db2.gz SUPAPPLOVRHTDB-UHFFFAOYSA-N 2 1 433.596 5.107 50 0 IKAAMP Fc1ccc2nc(C[N@@H+](C[C@@H]3CCCO3)CC3CC[NH+](C4CCCC4)CC3)ccc2c1 ZINC000012440390 526377449 /nfs/dbraw/zinc/37/74/49/526377449.db2.gz CHGHPAJEQXNJBF-VWLOTQADSA-N 2 1 425.592 5.010 50 0 IKAAMP FC(F)(F)c1cccc([C@H]2C[N@H+](Cc3ccc(Cl)cc3)C[C@@H]2C[NH+]2CCCCC2)c1 ZINC000034723292 555861622 /nfs/dbraw/zinc/86/16/22/555861622.db2.gz XSYUPDUXSVZVGK-NZQKXSOJSA-N 2 1 436.949 6.060 50 0 IKAAMP FC(F)(F)c1cccc([C@H]2C[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]2C[NH+]2CCCCC2)c1 ZINC000034723292 555861624 /nfs/dbraw/zinc/86/16/24/555861624.db2.gz XSYUPDUXSVZVGK-NZQKXSOJSA-N 2 1 436.949 6.060 50 0 IKAAMP Cc1ccccc1C[NH+]1CCC(C[N@H+](Cc2cccnc2)C[C@@H]2CCOC(C)(C)C2)CC1 ZINC000011937403 556675936 /nfs/dbraw/zinc/67/59/36/556675936.db2.gz FZWZDBITDWLBRZ-RUZDIDTESA-N 2 1 435.656 5.309 50 0 IKAAMP CC(=O)Nc1ccc(C[N@@H+](C)C[C@@H]2CCC[NH+](CCc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000055166251 556736352 /nfs/dbraw/zinc/73/63/52/556736352.db2.gz GNEYUFAQVQXLDT-QFIPXVFZSA-N 2 1 447.545 5.050 50 0 IKAAMP CC(=O)Nc1ccc(C[NH+](C)C[C@@H]2CCC[N@H+](CCc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000055166251 556736354 /nfs/dbraw/zinc/73/63/54/556736354.db2.gz GNEYUFAQVQXLDT-QFIPXVFZSA-N 2 1 447.545 5.050 50 0 IKAAMP CC(=O)Nc1ccc(C[NH+](C)C[C@@H]2CCC[N@@H+](CCc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000055166251 556736355 /nfs/dbraw/zinc/73/63/55/556736355.db2.gz GNEYUFAQVQXLDT-QFIPXVFZSA-N 2 1 447.545 5.050 50 0 IKAAMP c1cnn(-c2cccc(C[NH+](Cc3cccnc3)C[C@@H]3CCC[N@@H+](C4CCCCC4)C3)c2)c1 ZINC000067846710 556847380 /nfs/dbraw/zinc/84/73/80/556847380.db2.gz DNYQGOODPLIZLG-SANMLTNESA-N 2 1 443.639 5.314 50 0 IKAAMP c1cnn(-c2cccc(C[NH+](Cc3cccnc3)C[C@@H]3CCC[N@H+](C4CCCCC4)C3)c2)c1 ZINC000067846710 556847383 /nfs/dbraw/zinc/84/73/83/556847383.db2.gz DNYQGOODPLIZLG-SANMLTNESA-N 2 1 443.639 5.314 50 0 IKAAMP c1cnn(-c2cccc(C[N@@H+](Cc3cccnc3)C[C@@H]3CCC[NH+](C4CCCCC4)C3)c2)c1 ZINC000067846710 556847387 /nfs/dbraw/zinc/84/73/87/556847387.db2.gz DNYQGOODPLIZLG-SANMLTNESA-N 2 1 443.639 5.314 50 0 IKAAMP c1cnn(-c2cccc(C[N@H+](Cc3cccnc3)C[C@@H]3CCC[NH+](C4CCCCC4)C3)c2)c1 ZINC000067846710 556847390 /nfs/dbraw/zinc/84/73/90/556847390.db2.gz DNYQGOODPLIZLG-SANMLTNESA-N 2 1 443.639 5.314 50 0 IKAAMP