smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC[NH+]1CCC(CN(Cc2ccncc2)Cc2ccc(-c3ccc(C)o3)cc2)CC1 ZINC000011668229 556346560 /nfs/dbraw/zinc/34/65/60/556346560.db2.gz SALFITNXXRVIAE-UHFFFAOYSA-N 1 3 433.596 5.011 50 0 IKAAHO COc1ccc(CC[NH+]2CCC(CN(C)Cc3ccc([C@@H]4CCCCO4)s3)CC2)cc1 ZINC000015080349 556500677 /nfs/dbraw/zinc/50/06/77/556500677.db2.gz SUOBSGVLCVKZDU-VWLOTQADSA-N 1 3 442.669 5.385 50 0 IKAAHO COc1cccc2c1OCC(CN(Cc1cccnc1)CC1CC[NH+](C3CCCC3)CC1)=C2 ZINC000055244469 556738538 /nfs/dbraw/zinc/73/85/38/556738538.db2.gz QCABZONRJQLWBW-UHFFFAOYSA-N 1 3 447.623 5.023 50 0 IKAAHO CC1(C)CC(n2cc(O)c(-c3nc(-c4ccc(Cl)cc4)cs3)c2N)CC(C)(C)[NH2+]1 ZINC000102724118 557369220 /nfs/dbraw/zinc/36/92/20/557369220.db2.gz NTRCCZHLDOMMRV-UHFFFAOYSA-N 1 3 431.005 5.335 50 0 IKAAHO C[C@@H](NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)C(=O)Nc1ccc(Cl)cn1 ZINC000025501160 568661493 /nfs/dbraw/zinc/66/14/93/568661493.db2.gz YCAFDTUMLQAHHE-LJQANCHMSA-N 1 3 448.998 5.115 50 0 IKAAHO COc1ccc(C[N@H+]2C[C@@H](c3cccc(C(F)(F)F)c3)[C@@H](CN3CCCCC3)C2)cc1 ZINC000034723294 568824313 /nfs/dbraw/zinc/82/43/13/568824313.db2.gz YYCBLFJRKNEGLY-URXFXBBRSA-N 1 3 432.530 5.416 50 0 IKAAHO COc1ccc(C[N@@H+]2C[C@@H](c3cccc(C(F)(F)F)c3)[C@@H](CN3CCCCC3)C2)cc1 ZINC000034723294 568824315 /nfs/dbraw/zinc/82/43/15/568824315.db2.gz YYCBLFJRKNEGLY-URXFXBBRSA-N 1 3 432.530 5.416 50 0 IKAAHO COc1ccc(C[N@@H+]2C[C@@H](CN3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000169679899 568991295 /nfs/dbraw/zinc/99/12/95/568991295.db2.gz YYCBLFJRKNEGLY-ZJSXRUAMSA-N 1 3 432.530 5.416 50 0 IKAAHO COc1ccc(C[N@H+]2C[C@@H](CN3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000169679899 568991296 /nfs/dbraw/zinc/99/12/96/568991296.db2.gz YYCBLFJRKNEGLY-ZJSXRUAMSA-N 1 3 432.530 5.416 50 0 IKAAHO CCCCc1c(C)c(/C=C2/C=CC=N2)[nH]c1Cc1[nH]c(/C=C2/C=CC=[NH+]2)c(C)c1CCCC ZINC000017147350 569174745 /nfs/dbraw/zinc/17/47/45/569174745.db2.gz WADRYXOXEFSQIG-JUKYZOBSSA-N 1 3 440.635 7.199 50 0 IKAAHO CN(Cc1ccccc1)C[C@@H](O)COc1ccc(C[NH2+]Cc2cccc3ccccc32)cc1 ZINC000011879853 569262981 /nfs/dbraw/zinc/26/29/81/569262981.db2.gz BXRIFQNGYZVUDX-HHHXNRCGSA-N 1 3 440.587 5.001 50 0 IKAAHO COc1cccc(C[N@@H+]2C[C@@H](CN3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)c1 ZINC000227049319 569431402 /nfs/dbraw/zinc/43/14/02/569431402.db2.gz OZQKILQMNRJXOJ-ZJSXRUAMSA-N 1 3 432.530 5.416 50 0 IKAAHO COc1cccc(C[N@H+]2C[C@@H](CN3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)c1 ZINC000227049319 569431403 /nfs/dbraw/zinc/43/14/03/569431403.db2.gz OZQKILQMNRJXOJ-ZJSXRUAMSA-N 1 3 432.530 5.416 50 0 IKAAHO COc1cccc(C[N@@H+]2C[C@H](CN3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)c1 ZINC000227049329 569431432 /nfs/dbraw/zinc/43/14/32/569431432.db2.gz OZQKILQMNRJXOJ-XUZZJYLKSA-N 1 3 432.530 5.416 50 0 IKAAHO COc1cccc(C[N@H+]2C[C@H](CN3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)c1 ZINC000227049329 569431433 /nfs/dbraw/zinc/43/14/33/569431433.db2.gz OZQKILQMNRJXOJ-XUZZJYLKSA-N 1 3 432.530 5.416 50 0 IKAAHO COCC[N@H+](Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccsc2)CC1 ZINC000039356756 569481507 /nfs/dbraw/zinc/48/15/07/569481507.db2.gz XXMOWKPVSMMORK-MHZLTWQESA-N 1 3 449.664 5.115 50 0 IKAAHO COCC[N@@H+](Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccsc2)CC1 ZINC000039356756 569481508 /nfs/dbraw/zinc/48/15/08/569481508.db2.gz XXMOWKPVSMMORK-MHZLTWQESA-N 1 3 449.664 5.115 50 0 IKAAHO CCN(Cc1ccc(Oc2ncccn2)cc1)C[C@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000012714739 521330440 /nfs/dbraw/zinc/33/04/40/521330440.db2.gz WHRXNERUIONHKB-XMMPIXPASA-N 1 3 448.586 5.185 50 0 IKAAHO CCN(Cc1ccc(Oc2ncccn2)cc1)C[C@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000012714739 521330445 /nfs/dbraw/zinc/33/04/45/521330445.db2.gz WHRXNERUIONHKB-XMMPIXPASA-N 1 3 448.586 5.185 50 0 IKAAHO CCN(Cc1ccc(Oc2ncccn2)cc1)C[C@@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000012714735 521331068 /nfs/dbraw/zinc/33/10/68/521331068.db2.gz WHRXNERUIONHKB-DEOSSOPVSA-N 1 3 448.586 5.185 50 0 IKAAHO CCN(Cc1ccc(Oc2ncccn2)cc1)C[C@@H]1CCC[N@@H+](CCc2cccc(F)c2)C1 ZINC000012714735 521331074 /nfs/dbraw/zinc/33/10/74/521331074.db2.gz WHRXNERUIONHKB-DEOSSOPVSA-N 1 3 448.586 5.185 50 0 IKAAHO COc1cccc(C[N@@H+]2C[C@@H](CN3CCCCC3)[C@H](c3cccc(C(F)(F)F)c3)C2)c1 ZINC000034723346 555862088 /nfs/dbraw/zinc/86/20/88/555862088.db2.gz OZQKILQMNRJXOJ-QPPBQGQZSA-N 1 3 432.530 5.416 50 0 IKAAHO COc1cccc(C[N@H+]2C[C@@H](CN3CCCCC3)[C@H](c3cccc(C(F)(F)F)c3)C2)c1 ZINC000034723346 555862090 /nfs/dbraw/zinc/86/20/90/555862090.db2.gz OZQKILQMNRJXOJ-QPPBQGQZSA-N 1 3 432.530 5.416 50 0 IKAAHO CC[NH+]1CCC(N2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)CC1 ZINC000012076463 556397976 /nfs/dbraw/zinc/39/79/76/556397976.db2.gz VJRJEGLBGBXWAV-UHFFFAOYSA-N 1 3 426.004 5.142 50 0 IKAAHO c1[nH]nc(C2CCCCC2)c1CN(C[C@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000023129407 557066286 /nfs/dbraw/zinc/06/62/86/557066286.db2.gz ZWGXOFDWUQODCY-RUZDIDTESA-N 1 3 428.665 5.093 50 0 IKAAHO C[C@H](NCc1ccccc1-c1ccc(C[NH+]2CCCC2)cc1)C(=O)Nc1ccc(Cl)cn1 ZINC000025501164 568661601 /nfs/dbraw/zinc/66/16/01/568661601.db2.gz YCAFDTUMLQAHHE-IBGZPJMESA-N 1 3 448.998 5.115 50 0 IKAAHO COc1ccc(C[N@@H+]2C[C@H](CN3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000169679900 568991304 /nfs/dbraw/zinc/99/13/04/568991304.db2.gz YYCBLFJRKNEGLY-XUZZJYLKSA-N 1 3 432.530 5.416 50 0 IKAAHO COc1ccc(C[N@H+]2C[C@H](CN3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000169679900 568991305 /nfs/dbraw/zinc/99/13/05/568991305.db2.gz YYCBLFJRKNEGLY-XUZZJYLKSA-N 1 3 432.530 5.416 50 0 IKAAHO CN(Cc1ccccc1)C[C@H](O)COc1ccc(C[NH2+]Cc2cccc3ccccc32)cc1 ZINC000011879854 569262975 /nfs/dbraw/zinc/26/29/75/569262975.db2.gz BXRIFQNGYZVUDX-MHZLTWQESA-N 1 3 440.587 5.001 50 0 IKAAHO COc1ccc(CCN(Cc2nc(-c3ccccc3)cs2)CC2CC[NH+](C)CC2)cc1 ZINC000012387478 523941785 /nfs/dbraw/zinc/94/17/85/523941785.db2.gz ZHMMMHKIQDPABQ-UHFFFAOYSA-N 1 3 435.637 5.205 50 0 IKAAHO COc1ccccc1CN1CCC(C[N@@H+](Cc2ccc(NC(C)=O)cc2)CC(C)C)CC1 ZINC000012585563 524450129 /nfs/dbraw/zinc/45/01/29/524450129.db2.gz YTSLJPXCQKVTAL-UHFFFAOYSA-N 1 3 437.628 5.024 50 0 IKAAHO COc1ccccc1CN1CCC(C[N@H+](Cc2ccc(NC(C)=O)cc2)CC(C)C)CC1 ZINC000012585563 524450138 /nfs/dbraw/zinc/45/01/38/524450138.db2.gz YTSLJPXCQKVTAL-UHFFFAOYSA-N 1 3 437.628 5.024 50 0 IKAAHO Fc1ccc2nc(CN(C[C@H]3CCCO3)CC3CC[NH+](C4CCCC4)CC3)ccc2c1 ZINC000012440392 526377352 /nfs/dbraw/zinc/37/73/52/526377352.db2.gz CHGHPAJEQXNJBF-RUZDIDTESA-N 1 3 425.592 5.010 50 0 IKAAHO c1[nH]nc(C2CCCCC2)c1CN(C[C@@H]1CCCO1)CC1CC[NH+](C2CCCC2)CC1 ZINC000023129406 557066217 /nfs/dbraw/zinc/06/62/17/557066217.db2.gz ZWGXOFDWUQODCY-VWLOTQADSA-N 1 3 428.665 5.093 50 0 IKAAHO CCc1c(C)c(/C=C2\N=CC(C)=C2C)[nH]c1Cc1[nH]c(/C=C2\[NH+]=CC(C)=C2C)c(C)c1CC ZINC000017146860 569174723 /nfs/dbraw/zinc/17/47/23/569174723.db2.gz SSWSAFAYPXUVEG-DYMUKZBDSA-N 1 3 440.635 7.199 50 0 IKAAHO COCC[N@H+](Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccsc2)CC1 ZINC000039356757 569481518 /nfs/dbraw/zinc/48/15/18/569481518.db2.gz XXMOWKPVSMMORK-HHHXNRCGSA-N 1 3 449.664 5.115 50 0 IKAAHO COCC[N@@H+](Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccsc2)CC1 ZINC000039356757 569481519 /nfs/dbraw/zinc/48/15/19/569481519.db2.gz XXMOWKPVSMMORK-HHHXNRCGSA-N 1 3 449.664 5.115 50 0 IKAAHO CN(Cc1ccc([C@@H]2CCCCO2)s1)CC1CC[NH+](CCc2ccc(F)cc2)CC1 ZINC000012209516 523271514 /nfs/dbraw/zinc/27/15/14/523271514.db2.gz XXVNSGNFQCXDDN-DEOSSOPVSA-N 1 3 430.633 5.515 50 0 IKAAHO CCCCc1c(C)c(/C=C2/C=CC=[NH+]2)[nH]c1CC1=N/C(=C\c2ccc[nH]2)C(C)=C1CCCC ZINC000020111381 569334567 /nfs/dbraw/zinc/33/45/67/569334567.db2.gz SVQWEGUYCKGEFO-NLIPIICASA-N 1 3 440.635 7.520 50 0 biogenic IKAAHO COc1ccc(C[N@@H+]2C[C@@H](CN3CCCCC3)[C@H](c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000034723296 555861589 /nfs/dbraw/zinc/86/15/89/555861589.db2.gz YYCBLFJRKNEGLY-QPPBQGQZSA-N 1 3 432.530 5.416 50 0 IKAAHO COc1ccc(C[N@H+]2C[C@@H](CN3CCCCC3)[C@H](c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000034723296 555861591 /nfs/dbraw/zinc/86/15/91/555861591.db2.gz YYCBLFJRKNEGLY-QPPBQGQZSA-N 1 3 432.530 5.416 50 0 IKAAHO COc1cccc(C[N@H+]2C[C@@H](c3cccc(C(F)(F)F)c3)[C@@H](CN3CCCCC3)C2)c1 ZINC000034723344 555862039 /nfs/dbraw/zinc/86/20/39/555862039.db2.gz OZQKILQMNRJXOJ-URXFXBBRSA-N 1 3 432.530 5.416 50 0 IKAAHO COc1cccc(C[N@@H+]2C[C@@H](c3cccc(C(F)(F)F)c3)[C@@H](CN3CCCCC3)C2)c1 ZINC000034723344 555862043 /nfs/dbraw/zinc/86/20/43/555862043.db2.gz OZQKILQMNRJXOJ-URXFXBBRSA-N 1 3 432.530 5.416 50 0 IKAAHO COc1ccc(CC[NH+]2CCC(CN(C)Cc3ccc([C@H]4CCCCO4)s3)CC2)cc1 ZINC000015080353 556500798 /nfs/dbraw/zinc/50/07/98/556500798.db2.gz SUOBSGVLCVKZDU-RUZDIDTESA-N 1 3 442.669 5.385 50 0 IKAAHO Cc1cc(-n2cccn2)ccc1CN(Cc1cccnc1)CC1CC[NH+](C2CCCC2)CC1 ZINC000067757649 556846415 /nfs/dbraw/zinc/84/64/15/556846415.db2.gz YJLNIOAFFZWILH-UHFFFAOYSA-N 1 3 443.639 5.233 50 0 IKAAHO COc1cccc(-c2nc3cc(F)ccc3cc2CNC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c1 ZINC000012025911 556387711 /nfs/dbraw/zinc/38/77/11/556387711.db2.gz GCMXMJWVWVJHDW-HFZDXXHNSA-N 1 3 433.571 5.404 50 0 IKAAHO COc1cccc(-c2nc3cc(F)ccc3cc2CNC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c1 ZINC000012025911 556387715 /nfs/dbraw/zinc/38/77/15/556387715.db2.gz GCMXMJWVWVJHDW-HFZDXXHNSA-N 1 3 433.571 5.404 50 0 IKAAHO Cc1ccc(-n2cccn2)c(CN(Cc2cccnc2)CC2CC[NH+](C3CCCC3)CC2)c1 ZINC000015067309 556493333 /nfs/dbraw/zinc/49/33/33/556493333.db2.gz UFAYVFCWPGSLQX-UHFFFAOYSA-N 1 3 443.639 5.233 50 0 IKAAHO CN(Cc1ccc([C@H]2CCCCO2)s1)CC1CC[NH+](CCc2ccc(F)cc2)CC1 ZINC000012209522 523273876 /nfs/dbraw/zinc/27/38/76/523273876.db2.gz XXVNSGNFQCXDDN-XMMPIXPASA-N 1 3 430.633 5.515 50 0 IKAAHO Fc1ccc2nc(CN(C[C@@H]3CCCO3)CC3CC[NH+](C4CCCC4)CC3)ccc2c1 ZINC000012440390 526377456 /nfs/dbraw/zinc/37/74/56/526377456.db2.gz CHGHPAJEQXNJBF-VWLOTQADSA-N 1 3 425.592 5.010 50 0 IKAAHO NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C1CCN(Cc2ccccc2)CC1 ZINC000102732082 557371698 /nfs/dbraw/zinc/37/16/98/557371698.db2.gz OTEQERDLHBOLTD-UHFFFAOYSA-N 1 3 430.577 5.037 50 0 IKAAHO Nc1c(-c2nc(-c3ccccc3)cs2)c(O)cn1C1CC[NH+](Cc2ccccc2)CC1 ZINC000102732082 557371702 /nfs/dbraw/zinc/37/17/02/557371702.db2.gz OTEQERDLHBOLTD-UHFFFAOYSA-N 1 3 430.577 5.037 50 0 IKAAHO