smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[NH+](CCCC)CCC[NH2+]Cc1ccc(-c2cccc(Cl)c2C)o1 ZINC000013733861 221285484 /nfs/dbraw/zinc/28/54/84/221285484.db2.gz RUDZOVHKWGYAKN-UHFFFAOYSA-N 2 2 390.999 6.290 10 0 GKAELP CC[N@@H+]1CCC[C@@H]1C[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000022935990 207265091 /nfs/dbraw/zinc/26/50/91/207265091.db2.gz JROHDDGXKLVYMO-LJQANCHMSA-N 2 2 393.358 5.146 10 0 GKAELP CC[N@H+]1CCC[C@@H]1C[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000022935990 207265093 /nfs/dbraw/zinc/26/50/93/207265093.db2.gz JROHDDGXKLVYMO-LJQANCHMSA-N 2 2 393.358 5.146 10 0 GKAELP CC[N@@H+]1CCC[C@H]1C[NH2+]Cc1c(OCc2ccccc2F)ccc2ccccc21 ZINC000022936373 570338847 /nfs/dbraw/zinc/33/88/47/570338847.db2.gz QHTRGSYHPKQHPC-NRFANRHFSA-N 2 2 392.518 5.132 10 0 GKAELP CC[N@H+]1CCC[C@H]1C[NH2+]Cc1c(OCc2ccccc2F)ccc2ccccc21 ZINC000022936373 570338849 /nfs/dbraw/zinc/33/88/49/570338849.db2.gz QHTRGSYHPKQHPC-NRFANRHFSA-N 2 2 392.518 5.132 10 0 GKAELP CC[N@@H+]1CCC[C@@H]1C[NH2+]Cc1c(OCc2ccccc2F)ccc2ccccc21 ZINC000022936370 570338875 /nfs/dbraw/zinc/33/88/75/570338875.db2.gz QHTRGSYHPKQHPC-OAQYLSRUSA-N 2 2 392.518 5.132 10 0 GKAELP CC[N@H+]1CCC[C@@H]1C[NH2+]Cc1c(OCc2ccccc2F)ccc2ccccc21 ZINC000022936370 570338876 /nfs/dbraw/zinc/33/88/76/570338876.db2.gz QHTRGSYHPKQHPC-OAQYLSRUSA-N 2 2 392.518 5.132 10 0 GKAELP CCCC[NH+](CCCC)CCC[NH2+]Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000013733832 210085504 /nfs/dbraw/zinc/08/55/04/210085504.db2.gz FIJAVODADIQWPF-UHFFFAOYSA-N 2 2 376.972 5.982 10 0 GKAELP [NH3+][C@H]1CCCC[C@H]1Nc1[nH+]c2ccccc2n1Cc1cc(Cl)ccc1Cl ZINC000095077372 211219000 /nfs/dbraw/zinc/21/90/00/211219000.db2.gz XHBUMGRWQAUIAX-DLBZAZTESA-N 2 2 389.330 5.073 10 0 GKAELP [NH3+][C@@H]1CCCC[C@@H]1Nc1[nH+]c2ccccc2n1Cc1cc(Cl)ccc1Cl ZINC000095077375 208153013 /nfs/dbraw/zinc/15/30/13/208153013.db2.gz XHBUMGRWQAUIAX-SJORKVTESA-N 2 2 389.330 5.073 10 0 GKAELP CC[N@@H+]1CCC[C@H]1C[NH2+]Cc1c(OCc2ccc(C)cc2)ccc2ccccc21 ZINC000022936766 570338751 /nfs/dbraw/zinc/33/87/51/570338751.db2.gz ULESRMYHNZKQJF-QHCPKHFHSA-N 2 2 388.555 5.301 10 0 GKAELP CC[N@H+]1CCC[C@H]1C[NH2+]Cc1c(OCc2ccc(C)cc2)ccc2ccccc21 ZINC000022936766 570338753 /nfs/dbraw/zinc/33/87/53/570338753.db2.gz ULESRMYHNZKQJF-QHCPKHFHSA-N 2 2 388.555 5.301 10 0 GKAELP [NH3+][C@H]1CCCC[C@@H]1Nc1[nH+]c2ccccc2n1Cc1c(Cl)cccc1Cl ZINC000095077357 211218618 /nfs/dbraw/zinc/21/86/18/211218618.db2.gz JPJKAYARVUCHAO-IRXDYDNUSA-N 2 2 389.330 5.073 10 0 GKAELP [NH3+][C@@H]1CCCC[C@H]1Nc1[nH+]c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 ZINC000095077366 208152863 /nfs/dbraw/zinc/15/28/63/208152863.db2.gz VZRSBFXIJNMZNF-IAGOWNOFSA-N 2 2 389.330 5.073 10 0 GKAELP [NH3+][C@@H]1CCCC[C@H]1Nc1[nH+]c2ccccc2n1Cc1cc(Cl)ccc1Cl ZINC000095077374 208153544 /nfs/dbraw/zinc/15/35/44/208153544.db2.gz XHBUMGRWQAUIAX-IAGOWNOFSA-N 2 2 389.330 5.073 10 0 GKAELP [NH3+][C@H]1CCCC[C@@H]1Nc1[nH+]c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000095077393 222329143 /nfs/dbraw/zinc/32/91/43/222329143.db2.gz BVLGTHFDYBQOPI-IRXDYDNUSA-N 2 2 389.330 5.073 10 0 GKAELP [NH3+]C1CCC(Nc2[nH+]c3ccccc3n2Cc2cc(Cl)ccc2Cl)CC1 ZINC000095077193 222329523 /nfs/dbraw/zinc/32/95/23/222329523.db2.gz KSGXPBOKCFZFRE-UHFFFAOYSA-N 2 2 389.330 5.073 10 0 GKAELP CC[N@@H+]1CCC[C@H]1C[NH2+]Cc1c(OCc2ccc(F)cc2)ccc2ccccc21 ZINC000022936377 570338650 /nfs/dbraw/zinc/33/86/50/570338650.db2.gz DXKPAFUONJMSEU-QFIPXVFZSA-N 2 2 392.518 5.132 10 0 GKAELP CC[N@H+]1CCC[C@H]1C[NH2+]Cc1c(OCc2ccc(F)cc2)ccc2ccccc21 ZINC000022936377 570338653 /nfs/dbraw/zinc/33/86/53/570338653.db2.gz DXKPAFUONJMSEU-QFIPXVFZSA-N 2 2 392.518 5.132 10 0 GKAELP CC[N@@H+]1CCC[C@H]1C[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000022935992 570338815 /nfs/dbraw/zinc/33/88/15/570338815.db2.gz JROHDDGXKLVYMO-IBGZPJMESA-N 2 2 393.358 5.146 10 0 GKAELP CC[N@H+]1CCC[C@H]1C[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000022935992 570338817 /nfs/dbraw/zinc/33/88/17/570338817.db2.gz JROHDDGXKLVYMO-IBGZPJMESA-N 2 2 393.358 5.146 10 0 GKAELP CC[N@@H+]1CCC[C@@H]1C[NH2+]Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000022936191 570338839 /nfs/dbraw/zinc/33/88/39/570338839.db2.gz ADCJZJXHTOQAOF-LJQANCHMSA-N 2 2 393.358 5.146 10 0 GKAELP CC[N@H+]1CCC[C@@H]1C[NH2+]Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000022936191 570338840 /nfs/dbraw/zinc/33/88/40/570338840.db2.gz ADCJZJXHTOQAOF-LJQANCHMSA-N 2 2 393.358 5.146 10 0 GKAELP [NH3+][C@H]1CC[C@H](Nc2[nH+]c3ccccc3n2Cc2cc(Cl)ccc2Cl)CC1 ZINC000100278613 211386817 /nfs/dbraw/zinc/38/68/17/211386817.db2.gz KSGXPBOKCFZFRE-IYBDPMFKSA-N 2 2 389.330 5.073 10 0 GKAELP CC[N@@H+]1CCC[C@@H]1C[NH2+]Cc1c(OCc2ccc(C)cc2)ccc2ccccc21 ZINC000022936764 207265418 /nfs/dbraw/zinc/26/54/18/207265418.db2.gz ULESRMYHNZKQJF-HSZRJFAPSA-N 2 2 388.555 5.301 10 0 GKAELP CC[N@H+]1CCC[C@@H]1C[NH2+]Cc1c(OCc2ccc(C)cc2)ccc2ccccc21 ZINC000022936764 207265421 /nfs/dbraw/zinc/26/54/21/207265421.db2.gz ULESRMYHNZKQJF-HSZRJFAPSA-N 2 2 388.555 5.301 10 0 GKAELP CCCC[NH+](CCCC)CCC[NH2+]Cc1ccc(-c2ccccc2Cl)o1 ZINC000013733942 221285843 /nfs/dbraw/zinc/28/58/43/221285843.db2.gz HXIUGNYMEDSKBM-UHFFFAOYSA-N 2 2 376.972 5.982 10 0 GKAELP [NH3+][C@H]1CCCC[C@H]1Nc1[nH+]c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000095077392 222328676 /nfs/dbraw/zinc/32/86/76/222328676.db2.gz BVLGTHFDYBQOPI-DLBZAZTESA-N 2 2 389.330 5.073 10 0 GKAELP CC[N@@H+]1CCC[C@H]1C[NH2+]Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000022936194 570338808 /nfs/dbraw/zinc/33/88/08/570338808.db2.gz ADCJZJXHTOQAOF-IBGZPJMESA-N 2 2 393.358 5.146 10 0 GKAELP CC[N@H+]1CCC[C@H]1C[NH2+]Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000022936194 570338809 /nfs/dbraw/zinc/33/88/09/570338809.db2.gz ADCJZJXHTOQAOF-IBGZPJMESA-N 2 2 393.358 5.146 10 0 GKAELP Cc1c(C[NH2+]CCCn2cc[nH+]c2)c2ccccc2n1Cc1ccccc1Cl ZINC000039279948 570589310 /nfs/dbraw/zinc/58/93/10/570589310.db2.gz KPLADEUNHFBMEW-UHFFFAOYSA-N 2 2 392.934 5.028 10 0 GKAELP [NH3+]C1CCC(Nc2[nH+]c3ccccc3n2Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000095077191 208152137 /nfs/dbraw/zinc/15/21/37/208152137.db2.gz TYMZIBOVJZEECS-UHFFFAOYSA-N 2 2 389.330 5.073 10 0 GKAELP [NH3+]C1CCC(Nc2[nH+]c3ccccc3n2Cc2c(Cl)cccc2Cl)CC1 ZINC000095077189 208152573 /nfs/dbraw/zinc/15/25/73/208152573.db2.gz UNEIXTWTHIZDMZ-UHFFFAOYSA-N 2 2 389.330 5.073 10 0 GKAELP [NH3+][C@H]1CCCC[C@@H]1Nc1[nH+]c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 ZINC000095077365 222329202 /nfs/dbraw/zinc/32/92/02/222329202.db2.gz VZRSBFXIJNMZNF-IRXDYDNUSA-N 2 2 389.330 5.073 10 0 GKAELP [NH3+][C@H]1CCCC[C@H]1Nc1[nH+]c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 ZINC000095077364 222329616 /nfs/dbraw/zinc/32/96/16/222329616.db2.gz VZRSBFXIJNMZNF-DLBZAZTESA-N 2 2 389.330 5.073 10 0 GKAELP CC[N@@H+]1CCC[C@@H]1C[NH2+]Cc1c(OCc2ccc(F)cc2)ccc2ccccc21 ZINC000022936375 207265237 /nfs/dbraw/zinc/26/52/37/207265237.db2.gz DXKPAFUONJMSEU-JOCHJYFZSA-N 2 2 392.518 5.132 10 0 GKAELP CC[N@H+]1CCC[C@@H]1C[NH2+]Cc1c(OCc2ccc(F)cc2)ccc2ccccc21 ZINC000022936375 207265239 /nfs/dbraw/zinc/26/52/39/207265239.db2.gz DXKPAFUONJMSEU-JOCHJYFZSA-N 2 2 392.518 5.132 10 0 GKAELP [NH3+][C@@H]1CCCC[C@@H]1Nc1[nH+]c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 ZINC000095077367 208151715 /nfs/dbraw/zinc/15/17/15/208151715.db2.gz VZRSBFXIJNMZNF-SJORKVTESA-N 2 2 389.330 5.073 10 0 GKAELP Cc1ccc(COc2ccc3ccccc3c2C[NH2+]CCCn2cc[nH+]c2)cc1 ZINC000010314122 570568530 /nfs/dbraw/zinc/56/85/30/570568530.db2.gz RCUHUWDRZRZAJG-UHFFFAOYSA-N 2 2 385.511 5.104 10 0 GKAELP CCCC[NH+](CCCC)CCC[NH2+]Cc1cc(Br)ccc1OCC ZINC000013733666 210086601 /nfs/dbraw/zinc/08/66/01/210086601.db2.gz LBQMEWQSDALJTF-UHFFFAOYSA-N 2 2 399.417 5.230 10 0 GKAELP [NH3+][C@H]1CC[C@H](Nc2[nH+]c3ccccc3n2Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000100278605 208373766 /nfs/dbraw/zinc/37/37/66/208373766.db2.gz TYMZIBOVJZEECS-GASCZTMLSA-N 2 2 389.330 5.073 10 0 GKAELP CCCC[NH+](CCCC)CCC[NH2+]Cc1cc(Cl)cc(Cl)c1OCC ZINC000013733777 221285178 /nfs/dbraw/zinc/28/51/78/221285178.db2.gz XHUNAEXWDQMJEG-UHFFFAOYSA-N 2 2 389.411 5.774 10 0 GKAELP CC[NH+](CC)CCC[NH2+]Cc1cc(Cl)ccc1OCc1ccccc1Cl ZINC000013734317 221286070 /nfs/dbraw/zinc/28/60/70/221286070.db2.gz AVVKZSZMXABXLG-UHFFFAOYSA-N 2 2 395.374 5.394 10 0 GKAELP [NH3+][C@H]1CCCC[C@@H]1Nc1[nH+]c2ccccc2n1Cc1cc(Cl)ccc1Cl ZINC000095077373 222328986 /nfs/dbraw/zinc/32/89/86/222328986.db2.gz XHBUMGRWQAUIAX-IRXDYDNUSA-N 2 2 389.330 5.073 10 0 GKAELP