PC-Compounds ::= { { id { id cid 68781830 }, 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 }, element { cl, o, o, 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, 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, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 28, 19, 27, 21, 30, 12, 13, 14, 9, 16, 43, 16, 22, 16, 23, 23, 49, 50, 10, 11, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 15, 41, 42, 17, 18, 19, 44, 20, 45, 21, 21, 46, 24, 25, 24, 26, 28, 47, 29, 48, 31, 51, 52, 29, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 124583, 10, -4 }, { 141904, 10, -4 }, { 98602, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 107263, 10, -4 }, { 115923, 10, -4 }, { 63961, 10, -4 }, { 115923, 10, -4 }, { 124583, 10, -4 }, { 124583, 10, -4 }, { 133244, 10, -4 }, { 133244, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 133244, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 150564, 10, -4 }, { 133244, 10, -4 }, { 81282, 10, -4 }, { 93928, 10, -4 }, { 85957, 10, -4 }, { 75176, 10, -4 }, { 79162, 10, -4 }, { 104708, 10, -4 }, { 100723, 10, -4 }, { 85957, 10, -4 }, { 93928, 10, -4 }, { 103278, 10, -4 }, { 111248, 10, -4 }, { 72622, 10, -4 }, { 110554, 10, -4 }, { 124583, 10, -4 }, { 138613, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 60671, 10, -4 }, { 49932, 10, -4 }, { 135364, 10, -4 }, { 139349, 10, -4 }, { 23284, 10, -4 }, { 147464, 10, -4 }, { 155933, 10, -4 }, { 153664, 10, -4 }, { 139444, 10, -4 }, { 133244, 10, -4 }, { 127044, 10, -4 } }, y { { 4292, 10, -4 }, { 1405, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { -2595, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { -95, 10, -3 }, { -1595, 10, -3 }, { -1595, 10, -3 }, { -1095, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { -1595, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { -1595, 10, -3 }, { -1095, 10, -3 }, { 4397, 10, -4 }, { -16297, 10, -4 }, { 1905, 10, -3 }, { -742, 10, -4 }, { -11158, 10, -4 }, { -95, 10, -3 }, { 2905, 10, -3 }, { 525, 10, -3 }, { 8799, 10, -4 }, { 8799, 10, -4 }, { -9873, 10, -4 }, { -16776, 10, -4 }, { -2027, 10, -4 }, { 4876, 10, -4 }, { -207, 10, -2 }, { -207, 10, -2 }, { -207, 10, -2 }, { -207, 10, -2 }, { 1025, 10, -3 }, { 215, 10, -3 }, { -2215, 10, -3 }, { -1405, 10, -3 }, { 10596, 10, -4 }, { -22496, 10, -4 }, { -2905, 10, -3 }, { -2905, 10, -3 }, { 13224, 10, -4 }, { 20127, 10, -4 }, { -14279, 10, -4 }, { -6319, 10, -4 }, { -405, 10, -3 }, { 4419, 10, -4 }, { 2905, 10, -3 }, { 3525, 10, -3 }, { 2905, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 15, 15, 17, 18, 19, 20, 22, 22, 23, 24, 25, 26, 28 }, aid2 { 16, 22, 16, 23, 17, 18, 19, 20, 21, 21, 24, 25, 24, 26, 28, 29, 29 } } } } } }, 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 { 55, 10, 1 } }, { 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 7 }, { 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 7 }, { 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 '00000371E07BB0000400000000000000000000000000000000003C78 81000000000000B1F400001E02100000000C2EE19E2633F6F7C81400A003266264008288292127 A00998A03EEE988D2EA2C5FBDB863C2AECD013CAE827B0D0120E24000100020240004800020004 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-chloro-N2-[1-[(3-ethoxy-4-methoxy-phenyl)methyl]-4-piper idyl]quinazoline-2,4-diamine" }, { 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 "7-chloro-N2-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-piperi dinyl]quinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-chloro-2-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]p iperidin-4-yl]quinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-chloro-2-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidi n-4-yl]quinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-chloranyl-N2-[1-[(3-ethoxy-4-methoxy-phenyl)methyl]piper idin-4-yl]quinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-amino-7-chloro-quinazolin-2-yl)-[1-(3-ethoxy-4-methoxy- benzyl)-4-piperidyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H28ClN5O2/c1-3-31-21-12-15(4-7-20(21)30-2)14-2 9-10-8-17(9-11-29)26-23-27-19-13-16(24)5-6-18(19)22(25)28-23/h4-7,12-13,17H,3, 8-11,14H2,1-2H3,(H3,25,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JYOULWJCBDUZAA-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 { 45, 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 "441.1931528" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H28ClN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=C(C=CC(=C4)Cl)C(=N3)N) OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=C(C=CC(=C4)Cl)C(=N3)N) OC" }, { 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 { 855, 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 "441.1931528" } }, count { heavy-atom 31, 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 } } }