smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(O)c(CN4CCC([NH+]5CCCCC5)CC4)c2cc1C3 ZINC000003924668 561686235 /nfs/dbraw/zinc/68/62/35/561686235.db2.gz YIPGKHZMSPVPMN-HKBQPEDESA-N 2 0 544.652 3.236 1 10 KGCFRP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCN(CCCN(CCn3cnc4c3ncnc4N)C(N)=[NH2+])C(N)=[NH2+])c2c1 ZINC000003962375 561691157 /nfs/dbraw/zinc/69/11/57/561691157.db2.gz WCDUBMAKXVZYMA-UHFFFAOYSA-N 3 0 618.150 3.055 1 10 KGCFRP C[NH+](C)CCNc1ccc(NCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000005542775 561696330 /nfs/dbraw/zinc/69/63/30/561696330.db2.gz JBWPASAUSPFQGZ-UHFFFAOYSA-O 2 0 548.620 3.443 1 10 KGCFRP O=C(CC[NH+]1CCC(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH+]3CCC(CCO)CC3)cc1C2=O ZINC000005842057 561699260 /nfs/dbraw/zinc/69/92/60/561699260.db2.gz BTSNBNOEUZCDMV-UHFFFAOYSA-N 2 0 604.748 3.308 1 10 KGCFRP Cc1cccc2c(N)c3cccc(C(=O)NCC[N+](C)(C)Cc4sc(N5CCOCC5)nc4[N+](=O)[O-])c3[nH+]c12 ZINC000005845781 561699437 /nfs/dbraw/zinc/69/94/37/561699437.db2.gz HAAPDSKVVIYMKM-UHFFFAOYSA-O 2 0 550.665 3.486 1 10 KGCFRP C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N+]4(C)CCCC[C@@H]4CO)cc2C3=O)CCCC[C@@H]1CO ZINC000014300309 717110179 /nfs/dbraw/zinc/11/01/79/717110179.db2.gz UJPCRPPFJQKEOW-NIMZZBQXSA-P 2 0 606.764 3.102 1 10 KGCFRP C[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCCC[C@@H]3CO)c3c2C(=O)c2ccccc2C3=O)CCCC[C@@H]1CO ZINC000026971798 717113858 /nfs/dbraw/zinc/11/38/58/717113858.db2.gz AIFJIBMJUVGPGF-GJQANOTHSA-P 2 0 606.764 3.102 1 10 KGCFRP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCC[NH2+]CCC[NH2+]CCn3cnc4c3nc(N)nc4N)c2c1 ZINC000027073297 561833868 /nfs/dbraw/zinc/83/38/68/561833868.db2.gz OITKMPQAFFFHHH-UHFFFAOYSA-N 3 0 549.083 3.426 1 10 KGCFRP CC[NH+](CC)CCC(=O)Nc1ccc(NC(=O)CC[NH+](CC)CC)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000027731769 561881345 /nfs/dbraw/zinc/88/13/45/561881345.db2.gz YHXGQVGORGLCKZ-UHFFFAOYSA-N 2 0 524.618 3.214 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(CNCCC[NH2+]CCCC[NH2+]CC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028095228 561900628 /nfs/dbraw/zinc/90/06/28/561900628.db2.gz CNETWNPKPIWNQL-AKGWNBJDSA-N 2 0 595.800 3.452 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(CNCCC[NH2+]CCCC[NH2+]CC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028095236 561900657 /nfs/dbraw/zinc/90/06/57/561900657.db2.gz CNETWNPKPIWNQL-GMCHKSTQSA-N 2 0 595.800 3.452 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCOCCC[NH2+]CC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028097248 561900977 /nfs/dbraw/zinc/90/09/77/561900977.db2.gz WJEGYTZQIUBHDB-DLFZDVPBSA-N 2 0 582.757 3.489 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCOCCC[NH2+]CC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028097255 561901085 /nfs/dbraw/zinc/90/10/85/561901085.db2.gz WJEGYTZQIUBHDB-JTSJOTPCSA-N 2 0 582.757 3.489 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(CNCCC[NH2+]CCCC[NH2+]CCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028103626 561902040 /nfs/dbraw/zinc/90/20/40/561902040.db2.gz GOPOYAYUYIRXCM-CYEXUTLASA-N 2 0 652.896 3.431 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(CNCCC[NH2+]CCCC[NH2+]CCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028103633 561902066 /nfs/dbraw/zinc/90/20/66/561902066.db2.gz GOPOYAYUYIRXCM-MFACQUFMSA-N 2 0 652.896 3.431 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCC[NH2+]CC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028114698 561903663 /nfs/dbraw/zinc/90/36/63/561903663.db2.gz MLUDXCDFTPMOLQ-VAVYLYDRSA-N 2 0 538.704 3.472 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCC[NH2+]CC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028114707 561903683 /nfs/dbraw/zinc/90/36/83/561903683.db2.gz MLUDXCDFTPMOLQ-ABYGYWHVSA-N 2 0 538.704 3.472 1 10 KGCFRP C[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCCC[C@H]3CO)c3c2C(=O)c2ccccc2C3=O)CCCC[C@@H]1CO ZINC000036330543 717125346 /nfs/dbraw/zinc/12/53/46/717125346.db2.gz AIFJIBMJUVGPGF-JJKSDBKESA-P 2 0 606.764 3.102 1 10 KGCFRP C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N+]4(C)CCCC[C@H]4CO)cc2C3=O)CCCC[C@@H]1CO ZINC000038146436 717125613 /nfs/dbraw/zinc/12/56/13/717125613.db2.gz UJPCRPPFJQKEOW-HOVXFYNZSA-P 2 0 606.764 3.102 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(CNCCC[NH2+]CCCC[NH2+]CC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152834 562067479 /nfs/dbraw/zinc/06/74/79/562067479.db2.gz CNETWNPKPIWNQL-NSJVFKKDSA-N 2 0 595.800 3.452 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(CNCCC[NH2+]CCCC[NH2+]CC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152836 562067339 /nfs/dbraw/zinc/06/73/39/562067339.db2.gz CNETWNPKPIWNQL-IUDBTDONSA-N 2 0 595.800 3.452 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCOCCC[NH2+]CC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152852 562067374 /nfs/dbraw/zinc/06/73/74/562067374.db2.gz WJEGYTZQIUBHDB-JOMNFKBKSA-N 2 0 582.757 3.489 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCOCCC[NH2+]CC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152855 562067424 /nfs/dbraw/zinc/06/74/24/562067424.db2.gz WJEGYTZQIUBHDB-DHIFEGFHSA-N 2 0 582.757 3.489 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCC[NH2+]CC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152884 562067407 /nfs/dbraw/zinc/06/74/07/562067407.db2.gz MLUDXCDFTPMOLQ-IRPSRAIASA-N 2 0 538.704 3.472 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCCC[NH2+]CC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152887 562067369 /nfs/dbraw/zinc/06/73/69/562067369.db2.gz MLUDXCDFTPMOLQ-SVEHJYQDSA-N 2 0 538.704 3.472 1 10 KGCFRP C[N+]1(CCn2cc(COc3cccc4c3C(=O)c3cccc(OCc5cn(CC[N+]6(C)CCCC6)nn5)c3C4=O)nn2)CCCC1 ZINC000042835629 717127811 /nfs/dbraw/zinc/12/78/11/717127811.db2.gz WKCWDDAOEQVHHF-UHFFFAOYSA-N 2 0 626.762 3.284 1 10 KGCFRP CCOc1nc2ccccc2nc1C(=O)Nc1cc(CN2CC[NH+](CC)CC2)c(O)c(N2CC[NH+](CC)CC2)c1 ZINC000043523755 562648827 /nfs/dbraw/zinc/64/88/27/562648827.db2.gz BTIJRWHULQZQCL-UHFFFAOYSA-N 2 0 547.704 3.266 1 10 KGCFRP Cc1nc[nH]c1CSCCNC(=[NH2+])NCCCCCCCCNC(=[NH2+])NCCSCc1[nH]cnc1C ZINC000045195319 562658857 /nfs/dbraw/zinc/65/88/57/562658857.db2.gz LECYTQRKVGHXIJ-UHFFFAOYSA-N 2 0 536.820 3.485 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(CNCCC[NH2+]CCCC[NH2+]CCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000049932897 562694819 /nfs/dbraw/zinc/69/48/19/562694819.db2.gz GOPOYAYUYIRXCM-NQVJXQQZSA-N 2 0 652.896 3.431 1 10 KGCFRP CN1c2cccnc2N(C)c2nc(CNCCC[NH2+]CCCC[NH2+]CCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000049932898 562694797 /nfs/dbraw/zinc/69/47/97/562694797.db2.gz GOPOYAYUYIRXCM-ZJJOJAIXSA-N 2 0 652.896 3.431 1 10 KGCFRP C[NH+]1CCN(c2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)cc2)CC1 ZINC000058591201 562700414 /nfs/dbraw/zinc/70/04/14/562700414.db2.gz USFLJTOHJVYYFI-MUUNZHRXSA-N 2 0 500.695 3.123 1 10 KGCFRP C[NH+]1CCN(c2ccc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)cc2)CC1 ZINC000062225124 562704430 /nfs/dbraw/zinc/70/44/30/562704430.db2.gz USFLJTOHJVYYFI-NDEPHWFRSA-N 2 0 500.695 3.123 1 10 KGCFRP CC(C)(C)OC(=O)NCC[NH2+]CCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CC[NH2+]CCNC(=O)OC(C)(C)C)cccc1C2=O ZINC000082178377 562741699 /nfs/dbraw/zinc/74/16/99/562741699.db2.gz WXFNSILSJFXHJR-UHFFFAOYSA-N 2 0 666.776 3.348 1 10 KGCFRP CCCC[C@H](C[NH2+]C)COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1cc[nH+]c(N)c1)C(=O)c1ccccc1C2=O ZINC000085592653 291780556 /nfs/dbraw/zinc/78/05/56/291780556.db2.gz MKGYZQSFRLONPS-XKYIXFBPSA-N 2 0 549.668 3.451 1 10 biogenic,in-vitro KGCFRP CCCC[C@H](C[NH2+]C)COC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](NC(=[NH2+])NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592654 560065620 /nfs/dbraw/zinc/06/56/20/560065620.db2.gz RGOBETGJLJLTRW-ZXNLPRIXSA-N 2 0 590.725 3.331 1 10 biogenic,in-vitro KGCFRP CC[NH+](CC)Cc1cc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)ccc1O ZINC000095589505 562775005 /nfs/dbraw/zinc/77/50/05/562775005.db2.gz QCIQRCDFKJYDDV-CQTOTRCISA-N 3 0 573.782 3.478 1 10 KGCFRP C[NH+]1CCN(c2ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3ccc(O)c(C[NH+]4CCCC4)c3)cc2)CC1 ZINC000095590839 562775398 /nfs/dbraw/zinc/77/53/98/562775398.db2.gz CSRBKHXAEMZNRD-CQTOTRCISA-N 3 0 571.766 3.232 1 10 KGCFRP NC(=[NH2+])NCCCCNc1c2ccsc2c(NCCCCNC(N)=[NH2+])c2c1C(=O)c1ccccc1C2=O ZINC000095605851 562781758 /nfs/dbraw/zinc/78/17/58/562781758.db2.gz DANVWTMOQZEGHI-UHFFFAOYSA-N 2 0 520.663 3.027 1 10 KGCFRP Cn1c(=O)cc(-c2ccncc2F)nc1N1CC[NH2+][C@@H](c2ccc(N3CCC4(CC[N@H+](C)C4)CC3)cc2)C1 ZINC000113088763 562826119 /nfs/dbraw/zinc/82/61/19/562826119.db2.gz UMUHEQPWDXIRFB-AREMUKBSSA-N 2 0 517.653 3.054 1 10 KGCFRP Cn1c(=O)cc(-c2ccncc2F)nc1N1CC[NH2+][C@@H](c2ccc(N3CCC([NH+]4CCCC4)CC3)cc2)C1 ZINC000113090932 562826227 /nfs/dbraw/zinc/82/62/27/562826227.db2.gz GSTNOAPVMRUPLY-HHHXNRCGSA-N 2 0 517.653 3.197 1 10 KGCFRP C[N@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N@+]4(C)CCCC[C@@H]4CO)cc2C3=O)CCCC[C@H]1CO ZINC000253637310 717166275 /nfs/dbraw/zinc/16/62/75/717166275.db2.gz UJPCRPPFJQKEOW-ARDBYDJJSA-P 2 0 606.764 3.102 1 10 KGCFRP C[N@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N@+]4(C)CCCC[C@@H]4CO)cc2C3=O)CCCC[C@@H]1CO ZINC000253637312 717166365 /nfs/dbraw/zinc/16/63/65/717166365.db2.gz UJPCRPPFJQKEOW-IXRBHGNGSA-P 2 0 606.764 3.102 1 10 KGCFRP C[N@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N@+]4(C)CCCC[C@H]4CO)cc2C3=O)CCCC[C@@H]1CO ZINC000253637314 717166235 /nfs/dbraw/zinc/16/62/35/717166235.db2.gz UJPCRPPFJQKEOW-PEWBVUTNSA-P 2 0 606.764 3.102 1 10 KGCFRP C[N@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N@+]4(C)CCCC[C@H]4CO)cc2C3=O)CCCC[C@H]1CO ZINC000253637316 717166384 /nfs/dbraw/zinc/16/63/84/717166384.db2.gz UJPCRPPFJQKEOW-RPZPAPKLSA-P 2 0 606.764 3.102 1 10 KGCFRP C[N@+]1(CCC(=O)Nc2ccc(NC(=O)CC[N@+]3(C)CCCC[C@@H]3CO)c3c2C(=O)c2ccccc2C3=O)CCCC[C@H]1CO ZINC000253687541 717168033 /nfs/dbraw/zinc/16/80/33/717168033.db2.gz AIFJIBMJUVGPGF-AACIHSQWSA-P 2 0 606.764 3.102 1 10 KGCFRP C[N@+]1(CCC(=O)Nc2ccc(NC(=O)CC[N@+]3(C)CCCC[C@@H]3CO)c3c2C(=O)c2ccccc2C3=O)CCCC[C@@H]1CO ZINC000253687550 717167707 /nfs/dbraw/zinc/16/77/07/717167707.db2.gz AIFJIBMJUVGPGF-BUKZJMKCSA-P 2 0 606.764 3.102 1 10 KGCFRP C[N@+]1(CCC(=O)Nc2ccc(NC(=O)CC[N@+]3(C)CCCC[C@H]3CO)c3c2C(=O)c2ccccc2C3=O)CCCC[C@@H]1CO ZINC000253687562 717167724 /nfs/dbraw/zinc/16/77/24/717167724.db2.gz AIFJIBMJUVGPGF-FFGVAPKPSA-P 2 0 606.764 3.102 1 10 KGCFRP C[N@+]1(CCC(=O)Nc2ccc(NC(=O)CC[N@+]3(C)CCCC[C@H]3CO)c3c2C(=O)c2ccccc2C3=O)CCCC[C@H]1CO ZINC000253687572 717167794 /nfs/dbraw/zinc/16/77/94/717167794.db2.gz AIFJIBMJUVGPGF-LPYDATGESA-P 2 0 606.764 3.102 1 10 KGCFRP [NH2+]=C1NCc2cc(Cl)c(c(Cl)c2)NC(=O)C[NH2+]C/C=C\COc2ccc(cc2)N2CCC[C@H]2C(=O)N1 ZINC000473155270 562902435 /nfs/dbraw/zinc/90/24/35/562902435.db2.gz QZVULTBRCJQMMO-BTFLMBNSSA-N 2 0 531.444 3.280 1 10 KGCFRP