PC-Compounds ::= { { id { id cid 70147304 }, 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 }, 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, 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, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 24, 25, 25, 25, 26, 26, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 29, 16, 17, 18, 25, 12, 14, 43, 20, 24, 23, 24, 23, 27, 26, 27, 54, 27, 61, 62, 11, 12, 13, 34, 14, 35, 36, 37, 38, 15, 39, 40, 41, 42, 16, 44, 45, 46, 47, 18, 19, 22, 20, 48, 21, 22, 23, 49, 50, 51, 52, 53, 28, 29, 30, 31, 32, 33, 55, 56, 57, 58, 33, 59, 60 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 34, parity any, type tetrahedral } }, 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 }, conformers { { x { { 854, 10, -2 }, { 59313, 10, -4 }, { 59313, 10, -4 }, { 26166, 10, -4 }, { 94233, 10, -4 }, { 103294, 10, -4 }, { 94118, 10, -4 }, { 102604, 10, -4 }, { 111437, 10, -4 }, { 41993, 10, -4 }, { 40948, 10, -4 }, { 32857, 10, -4 }, { 50653, 10, -4 }, { 31166, 10, -4 }, { 50653, 10, -4 }, { 59313, 10, -4 }, { 67974, 10, -4 }, { 67974, 10, -4 }, { 76634, 10, -4 }, { 85294, 10, -4 }, { 85294, 10, -4 }, { 76634, 10, -4 }, { 94233, 10, -4 }, { 103294, 10, -4 }, { 59313, 10, -4 }, { 93887, 10, -4 }, { 10272, 10, -3 }, { 93771, 10, -4 }, { 85285, 10, -4 }, { 85054, 10, -4 }, { 102373, 10, -4 }, { 76567, 10, -4 }, { 76452, 10, -4 }, { 41668, 10, -4 }, { 47148, 10, -4 }, { 41596, 10, -4 }, { 27841, 10, -4 }, { 35957, 10, -4 }, { 56759, 10, -4 }, { 52774, 10, -4 }, { 33082, 10, -4 }, { 25502, 10, -4 }, { 2, 10, 0 }, { 44547, 10, -4 }, { 48532, 10, -4 }, { 65419, 10, -4 }, { 61434, 10, -4 }, { 76634, 10, -4 }, { 76634, 10, -4 }, { 108652, 10, -4 }, { 53113, 10, -4 }, { 59313, 10, -4 }, { 65513, 10, -4 }, { 107937, 10, -4 }, { 84982, 10, -4 }, { 99211, 10, -4 }, { 107706, 10, -4 }, { 105535, 10, -4 }, { 71234, 10, -4 }, { 71047, 10, -4 }, { 11677, 10, -3 }, { 111509, 10, -4 } }, y { { -23536, 10, -4 }, { 1171, 10, -3 }, { -829, 10, -3 }, { 45074, 10, -4 }, { 12056, 10, -4 }, { -3498, 10, -4 }, { -18636, 10, -4 }, { -33735, 10, -4 }, { -18836, 10, -4 }, { 4171, 10, -3 }, { 51655, 10, -4 }, { 37642, 10, -4 }, { 3671, 10, -3 }, { 53734, 10, -4 }, { 2671, 10, -3 }, { 2171, 10, -3 }, { 671, 10, -3 }, { -329, 10, -3 }, { 1171, 10, -3 }, { 671, 10, -3 }, { -329, 10, -3 }, { -829, 10, -3 }, { -8637, 10, -4 }, { 6918, 10, -4 }, { -1829, 10, -3 }, { -38635, 10, -4 }, { -23736, 10, -4 }, { -48634, 10, -4 }, { -33535, 10, -4 }, { -53534, 10, -4 }, { -53734, 10, -4 }, { -38435, 10, -4 }, { -48434, 10, -4 }, { 35518, 10, -4 }, { 51655, 10, -4 }, { 57821, 10, -4 }, { 33998, 10, -4 }, { 32273, 10, -4 }, { 35633, 10, -4 }, { 42536, 10, -4 }, { 59631, 10, -4 }, { 56256, 10, -4 }, { 44426, 10, -4 }, { 27786, 10, -4 }, { 20884, 10, -4 }, { 20633, 10, -4 }, { 27536, 10, -4 }, { 1791, 10, -3 }, { -1449, 10, -3 }, { 10038, 10, -4 }, { -1829, 10, -3 }, { -2449, 10, -3 }, { -1829, 10, -3 }, { -36897, 10, -4 }, { -59733, 10, -4 }, { -59067, 10, -4 }, { -56896, 10, -4 }, { -48401, 10, -4 }, { -35273, 10, -4 }, { -51472, 10, -4 }, { -21998, 10, -4 }, { -12637, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 10, 17, 17, 18, 19, 20, 21, 21, 26, 26, 28, 29, 30, 32 }, aid2 { 20, 24, 23, 24, 13, 18, 19, 22, 20, 21, 22, 23, 28, 29, 30, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 64, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BB0000400000000000000000000000001600000003C60 80000000000000B1F400001E02100000000D0EE19E2637F6F6C81400A003266364008288293127 A009D8A03EEE988D2EA2C5FBDBC63C2AEED01BCAE827B0D0130E20400122000240104080024400 048020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-chloro-6-methyl-phenyl)-2-[6-methoxy-7-(3-pyrrolidin- 3-ylpropoxy)quinazolin-4-yl]guanidine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-chloro-6-methylphenyl)-2-[6-methoxy-7-[3-(3-pyrrolidi nyl)propoxy]-4-quinazolinyl]guanidine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-chloro-6-methylphenyl)-2-[6-methoxy-7-(3-pyrrolidin-3 -ylpropoxy)quinazolin-4-yl]guanidine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-chloro-6-methylphenyl)-2-[6-methoxy-7-(3-pyrrolidin-3 -ylpropoxy)quinazolin-4-yl]guanidine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-chloranyl-6-methyl-phenyl)-2-[6-methoxy-7-(3-pyrrolid in-3-ylpropoxy)quinazolin-4-yl]guanidine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-chloro-6-methyl-phenyl)-2-[6-methoxy-7-(3-pyrrolidin- 3-ylpropoxy)quinazolin-4-yl]guanidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H29ClN6O2/c1-15-5-3-7-18(25)22(15)30-24(26)31- 23-17-11-20(32-2)21(12-19(17)28-14-29-23)33-10-4-6-16-8-9-27-13-16/h3,5,7,11-1 2,14,16,27H,4,6,8-10,13H2,1-2H3,(H3,26,28,29,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OCJHRBLOOKGDJK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "468.2040519" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H29ClN6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "469.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)Cl)NC(=NC2=NC=NC3=CC(=C(C=C32)OC)OCCCC4CCNC 4)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)Cl)NC(=NC2=NC=NC3=CC(=C(C=C32)OC)OCCCC4CCNC 4)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 107, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "468.2040519" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }