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]([NH3+])C1CCN(Cc2cn(C(C)(C)C)nc2-c2ccccc2Cl)CC1 ZINC000563129866 568261785 /nfs/dbraw/zinc/26/17/85/568261785.db2.gz QEQRUKASOQIGAZ-HNNXBMFYSA-N 1 3 374.960 4.518 20 0 FJADHO CCOCCC[N@@H+]1CC[C@@H](NCc2cccc(-c3ccccc3)c2)[C@@H](C)C1 ZINC000604417991 568276053 /nfs/dbraw/zinc/27/60/53/568276053.db2.gz BAWJANUUTXKLLF-GBXCKJPGSA-N 1 3 366.549 4.580 20 0 FJADHO CCOCCC[N@H+]1CC[C@@H](NCc2cccc(-c3ccccc3)c2)[C@@H](C)C1 ZINC000604417991 568276055 /nfs/dbraw/zinc/27/60/55/568276055.db2.gz BAWJANUUTXKLLF-GBXCKJPGSA-N 1 3 366.549 4.580 20 0 FJADHO C[NH+](C)CCOc1ccc(CNC2(c3ccc(Cl)cc3)CCCC2)cc1 ZINC000604765350 568361793 /nfs/dbraw/zinc/36/17/93/568361793.db2.gz NEUQTGKJTJIZRX-UHFFFAOYSA-N 1 3 372.940 4.840 20 0 FJADHO Cc1cccc([C@@H](C)NCc2ccc(OCC[NH+]3CCCC3)cc2)c1C ZINC000604418310 568276273 /nfs/dbraw/zinc/27/62/73/568276273.db2.gz QOKYEVQFNYTDIF-HXUWFJFHSA-N 1 3 352.522 4.629 20 0 FJADHO CCOCCC[N@@H+]1CC[C@@H](NCc2cccc(-c3ccccc3)c2)[C@H](C)C1 ZINC000604417992 568275960 /nfs/dbraw/zinc/27/59/60/568275960.db2.gz BAWJANUUTXKLLF-HYBUGGRVSA-N 1 3 366.549 4.580 20 0 FJADHO CCOCCC[N@H+]1CC[C@@H](NCc2cccc(-c3ccccc3)c2)[C@H](C)C1 ZINC000604417992 568275961 /nfs/dbraw/zinc/27/59/61/568275961.db2.gz BAWJANUUTXKLLF-HYBUGGRVSA-N 1 3 366.549 4.580 20 0 FJADHO C[C@@H]([NH3+])C1CCN(Cc2cn(C(C)(C)C)nc2-c2ccccc2Cl)CC1 ZINC000563129877 568261764 /nfs/dbraw/zinc/26/17/64/568261764.db2.gz QEQRUKASOQIGAZ-OAHLLOKOSA-N 1 3 374.960 4.518 20 0 FJADHO Cc1ccccc1[C@@H](CC(C)C)[NH2+]Cc1ccc(OCCN(C)C)cc1 ZINC000602278092 567962645 /nfs/dbraw/zinc/96/26/45/567962645.db2.gz IPUDZKAVOVDTIQ-HSZRJFAPSA-N 1 3 354.538 4.812 20 0 FJADHO Cc1ccc(-c2ncc(CNCCCC[N@H+]3CCC[C@@H](C)C3)s2)cc1 ZINC000604415085 568279929 /nfs/dbraw/zinc/27/99/29/568279929.db2.gz NHMLPUHKHSEGJS-GOSISDBHSA-N 1 3 357.567 4.720 20 0 FJADHO Cc1ccc(-c2ncc(CNCCCC[N@@H+]3CCC[C@@H](C)C3)s2)cc1 ZINC000604415085 568279931 /nfs/dbraw/zinc/27/99/31/568279931.db2.gz NHMLPUHKHSEGJS-GOSISDBHSA-N 1 3 357.567 4.720 20 0 FJADHO Cc1ccccc1[C@@H](NCc1ccc(OCC[NH+]2CCCC2)cc1)C1CC1 ZINC000602287215 567963610 /nfs/dbraw/zinc/96/36/10/567963610.db2.gz BCSACHBTVUOZHX-DEOSSOPVSA-N 1 3 364.533 4.711 20 0 FJADHO Cc1cccc([C@H](C)NCc2ccc(OCC[NH+]3CCCC3)cc2)c1C ZINC000604418309 568276164 /nfs/dbraw/zinc/27/61/64/568276164.db2.gz QOKYEVQFNYTDIF-FQEVSTJZSA-N 1 3 352.522 4.629 20 0 FJADHO Cc1ccc(-c2ncc(CNCCCC[N@H+]3CCC[C@H](C)C3)s2)cc1 ZINC000604415086 568279955 /nfs/dbraw/zinc/27/99/55/568279955.db2.gz NHMLPUHKHSEGJS-SFHVURJKSA-N 1 3 357.567 4.720 20 0 FJADHO Cc1ccc(-c2ncc(CNCCCC[N@@H+]3CCC[C@H](C)C3)s2)cc1 ZINC000604415086 568279957 /nfs/dbraw/zinc/27/99/57/568279957.db2.gz NHMLPUHKHSEGJS-SFHVURJKSA-N 1 3 357.567 4.720 20 0 FJADHO CCCOc1ccc(CNC2CC[NH+]([C@@H](C)c3ccccc3)CC2)cc1 ZINC000604769677 568362848 /nfs/dbraw/zinc/36/28/48/568362848.db2.gz HOKOSKYNGSDYTD-IBGZPJMESA-N 1 3 352.522 4.791 20 0 FJADHO CC(C)[C@H](NCc1ccc(OCC[NH+](C)C)cc1)c1ccccc1Cl ZINC000604416849 568275134 /nfs/dbraw/zinc/27/51/34/568275134.db2.gz IUSBNAPIQGPEPV-NRFANRHFSA-N 1 3 360.929 4.767 20 0 FJADHO Cc1ccccc1[C@H](NCc1ccc(OCC[NH+]2CCCC2)cc1)C1CC1 ZINC000602287218 567963628 /nfs/dbraw/zinc/96/36/28/567963628.db2.gz BCSACHBTVUOZHX-XMMPIXPASA-N 1 3 364.533 4.711 20 0 FJADHO C[N@@H+]1CCC[C@H](CNCc2ccsc2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000605165798 568594065 /nfs/dbraw/zinc/59/40/65/568594065.db2.gz WYPKDIFPYDEJMM-SJLPKXTDSA-N 1 3 368.468 4.940 20 0 FJADHO C[N@H+]1CCC[C@H](CNCc2ccsc2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000605165798 568594067 /nfs/dbraw/zinc/59/40/67/568594067.db2.gz WYPKDIFPYDEJMM-SJLPKXTDSA-N 1 3 368.468 4.940 20 0 FJADHO c1coc(C2=CCCN(CCCC[N@@H+]3CCC=C(c4ccco4)C3)C2)c1 ZINC000569149978 370687917 /nfs/dbraw/zinc/68/79/17/370687917.db2.gz BAZNTBOGYDTESK-UHFFFAOYSA-N 1 3 352.478 4.531 20 0 FJADHO c1coc(C2=CCCN(CCCC[N@H+]3CCC=C(c4ccco4)C3)C2)c1 ZINC000569149978 370687925 /nfs/dbraw/zinc/68/79/25/370687925.db2.gz BAZNTBOGYDTESK-UHFFFAOYSA-N 1 3 352.478 4.531 20 0 FJADHO CC(C)[C@@H](NCc1ccc(OCC[NH+](C)C)cc1)c1ccccc1Cl ZINC000604416850 568275216 /nfs/dbraw/zinc/27/52/16/568275216.db2.gz IUSBNAPIQGPEPV-OAQYLSRUSA-N 1 3 360.929 4.767 20 0 FJADHO CCOCCC[N@@H+]1CC[C@H](NCc2cccc(-c3ccccc3)c2)[C@H](C)C1 ZINC000604417994 568276119 /nfs/dbraw/zinc/27/61/19/568276119.db2.gz BAWJANUUTXKLLF-YKSBVNFPSA-N 1 3 366.549 4.580 20 0 FJADHO CCOCCC[N@H+]1CC[C@H](NCc2cccc(-c3ccccc3)c2)[C@H](C)C1 ZINC000604417994 568276120 /nfs/dbraw/zinc/27/61/20/568276120.db2.gz BAWJANUUTXKLLF-YKSBVNFPSA-N 1 3 366.549 4.580 20 0 FJADHO CCCOc1ccc(CNC2CC[NH+]([C@H](C)c3ccccc3)CC2)cc1 ZINC000604769678 568362816 /nfs/dbraw/zinc/36/28/16/568362816.db2.gz HOKOSKYNGSDYTD-LJQANCHMSA-N 1 3 352.522 4.791 20 0 FJADHO C[N@@H+]1CCC[C@@H](CNCc2ccsc2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000605165797 568594133 /nfs/dbraw/zinc/59/41/33/568594133.db2.gz WYPKDIFPYDEJMM-FUHWJXTLSA-N 1 3 368.468 4.940 20 0 FJADHO C[N@H+]1CCC[C@@H](CNCc2ccsc2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000605165797 568594135 /nfs/dbraw/zinc/59/41/35/568594135.db2.gz WYPKDIFPYDEJMM-FUHWJXTLSA-N 1 3 368.468 4.940 20 0 FJADHO CCOCCC[N@@H+]1CC[C@H](NCc2cccc(-c3ccccc3)c2)[C@@H](C)C1 ZINC000604417993 568276090 /nfs/dbraw/zinc/27/60/90/568276090.db2.gz BAWJANUUTXKLLF-RDPSFJRHSA-N 1 3 366.549 4.580 20 0 FJADHO CCOCCC[N@H+]1CC[C@H](NCc2cccc(-c3ccccc3)c2)[C@@H](C)C1 ZINC000604417993 568276092 /nfs/dbraw/zinc/27/60/92/568276092.db2.gz BAWJANUUTXKLLF-RDPSFJRHSA-N 1 3 366.549 4.580 20 0 FJADHO Cc1ccccc1[C@H](CC(C)C)[NH2+]Cc1ccc(OCCN(C)C)cc1 ZINC000602278095 567962663 /nfs/dbraw/zinc/96/26/63/567962663.db2.gz IPUDZKAVOVDTIQ-QHCPKHFHSA-N 1 3 354.538 4.812 20 0 FJADHO