PC-Compounds ::= { { id { id cid 69146723 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { cl, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 24, 25, 25, 25, 27, 27, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 29, 15, 17, 18, 25, 13, 14, 16, 20, 24, 23, 26, 52, 23, 24, 26, 27, 57, 26, 31, 11, 12, 15, 36, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 18, 19, 22, 20, 50, 21, 22, 23, 51, 53, 54, 55, 56, 28, 29, 30, 32, 33, 34, 58, 35, 59, 60, 61, 62, 63, 34, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 115367, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 89561, 10, -4 }, { 89446, 10, -4 }, { 98622, 10, -4 }, { 97932, 10, -4 }, { 106765, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 54641, 10, -4 }, { 98047, 10, -4 }, { 106534, 10, -4 }, { 106418, 10, -4 }, { 115251, 10, -4 }, { 11502, 10, -3 }, { 106881, 10, -4 }, { 977, 10, -2 }, { 123853, 10, -4 }, { 123737, 10, -4 }, { 115598, 10, -4 }, { 45981, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 84041, 10, -4 }, { 103979, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 92527, 10, -4 }, { 114948, 10, -4 }, { 104828, 10, -4 }, { 100763, 10, -4 }, { 94663, 10, -4 }, { 92296, 10, -4 }, { 100738, 10, -4 }, { 129258, 10, -4 }, { 129071, 10, -4 }, { 118636, 10, -4 }, { 121003, 10, -4 }, { 11256, 10, -3 } }, y { { -17824, 10, -4 }, { 17822, 10, -4 }, { -2178, 10, -4 }, { 42822, 10, -4 }, { 18169, 10, -4 }, { -12524, 10, -4 }, { 2614, 10, -4 }, { -27623, 10, -4 }, { -12724, 10, -4 }, { 32822, 10, -4 }, { 27822, 10, -4 }, { 42822, 10, -4 }, { 32822, 10, -4 }, { 47822, 10, -4 }, { 27822, 10, -4 }, { 47822, 10, -4 }, { 12822, 10, -4 }, { 2822, 10, -4 }, { 17822, 10, -4 }, { 12822, 10, -4 }, { 2822, 10, -4 }, { -2178, 10, -4 }, { -2525, 10, -4 }, { 1303, 10, -3 }, { -12178, 10, -4 }, { -17624, 10, -4 }, { -32723, 10, -4 }, { -42722, 10, -4 }, { -27823, 10, -4 }, { -47822, 10, -4 }, { -2725, 10, -4 }, { -47622, 10, -4 }, { -32923, 10, -4 }, { -42922, 10, -4 }, { 2175, 10, -4 }, { 26622, 10, -4 }, { 23072, 10, -4 }, { 23072, 10, -4 }, { 41745, 10, -4 }, { 48648, 10, -4 }, { 33899, 10, -4 }, { 26996, 10, -4 }, { 52572, 10, -4 }, { 52572, 10, -4 }, { 26745, 10, -4 }, { 33648, 10, -4 }, { 53191, 10, -4 }, { 50922, 10, -4 }, { 42453, 10, -4 }, { 24022, 10, -4 }, { -8378, 10, -4 }, { -15562, 10, -4 }, { 16151, 10, -4 }, { -12178, 10, -4 }, { -18378, 10, -4 }, { -12178, 10, -4 }, { -30661, 10, -4 }, { -54022, 10, -4 }, { 3125, 10, -4 }, { -3731, 10, -4 }, { -42217, 10, -4 }, { -50659, 10, -4 }, { -53027, 10, -4 }, { -29886, 10, -4 }, { -46084, 10, -4 }, { -323, 10, -3 }, { 5212, 10, -4 }, { 7579, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 17, 17, 18, 19, 20, 21, 21, 27, 27, 28, 29, 30, 33 }, aid2 { 20, 24, 23, 24, 18, 19, 22, 20, 21, 22, 23, 28, 29, 30, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 676, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07BB0000400000000000000000000000000000000003C78 81000000000000B1F400001E02100000000D0EE19E2637F6F7C81400A003266364008288293127 A009D8203EEE988D2EA2C5FBDBC63C2AEEC01BCAE827B0D0130E20400122000240104080024400 048020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2-chloro-6-methyl-phenyl)-2-ethyl-3-[6-methoxy-7-[(1-me thyl-4-piperidyl)methoxy]quinazolin-4-yl]guanidine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2-chloro-6-methylphenyl)-2-ethyl-3-[6-methoxy-7-[(1-met hyl-4-piperidinyl)methoxy]-4-quinazolinyl]guanidine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2-chloro-6-methylphenyl)-2-ethyl-3-[6-methoxy-7-[(1-met hylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2-chloro-6-methylphenyl)-2-ethyl-3-[6-methoxy-7-[(1-met hylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2-chloranyl-6-methyl-phenyl)-2-ethyl-3-[6-methoxy-7-[(1 -methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(2-chloro-6-methyl-phenyl)-2-ethyl-3-[6-methoxy-7-[(1-me thyl-4-piperidyl)methoxy]quinazolin-4-yl]guanidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H33ClN6O2/c1-5-28-26(31-24-17(2)7-6-8-20(24)27 )32-25-19-13-22(34-4)23(14-21(19)29-16-30-25)35-15-18-9-11-33(3)12-10-18/h6-8, 13-14,16,18H,5,9-12,15H2,1-4H3,(H2,28,29,30,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FGUSQOLBSYUJRP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.2353520" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H33ClN6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN=C(NC1=C(C=CC=C1Cl)C)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCN( CC4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN=C(NC1=C(C=CC=C1Cl)C)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCN( CC4)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 839, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.2353520" } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }