PC-Compounds ::= { { id { id cid 69689711 }, 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, 69, 70, 71, 72 }, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 29, 30, 30, 31, 31, 32, 33, 33, 35, 35, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 32, 21, 35, 26, 37, 13, 14, 17, 25, 34, 28, 34, 28, 60, 61, 34, 38, 69, 10, 11, 12, 15, 13, 39, 40, 14, 41, 42, 16, 43, 44, 45, 46, 47, 48, 18, 19, 20, 21, 22, 49, 50, 23, 51, 24, 52, 25, 28, 26, 30, 31, 27, 53, 27, 54, 29, 29, 55, 56, 32, 57, 33, 58, 36, 36, 59, 62, 63, 64, 65, 66, 67, 68, 70, 71, 72 }, order { single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, double, single, single, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 4, 10, 0 }, { 6134, 10, -3 }, { 6134, 10, -3 }, { 5, 10, 0 }, { 9626, 10, -3 }, { 105321, 10, -4 }, { 10116, 10, -3 }, { 113962, 10, -4 }, { 7, 10, 0 }, { 65, 10, -1 }, { 65, 10, -1 }, { 7866, 10, -3 }, { 55, 10, -1 }, { 55, 10, -1 }, { 75, 10, -1 }, { 7866, 10, -3 }, { 4, 10, 0 }, { 7, 10, 0 }, { 85, 10, -1 }, { 8732, 10, -3 }, { 7, 10, 0 }, { 35, 10, -1 }, { 75, 10, -1 }, { 9, 10, 0 }, { 8732, 10, -3 }, { 7, 10, 0 }, { 85, 10, -1 }, { 9626, 10, -3 }, { 7866, 10, -3 }, { 4, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 105321, 10, -4 }, { 5268, 10, -3 }, { 25, 10, -1 }, { 6134, 10, -3 }, { 113923, 10, -4 }, { 63923, 10, -4 }, { 70826, 10, -4 }, { 70826, 10, -4 }, { 63923, 10, -4 }, { 80781, 10, -4 }, { 84766, 10, -4 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 56077, 10, -4 }, { 49174, 10, -4 }, { 41077, 10, -4 }, { 34174, 10, -4 }, { 638, 10, -2 }, { 881, 10, -2 }, { 719, 10, -2 }, { 962, 10, -2 }, { 881, 10, -2 }, { 7866, 10, -3 }, { 462, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 }, { 107359, 10, -4 }, { 97998, 10, -4 }, { 5578, 10, -3 }, { 4731, 10, -3 }, { 4958, 10, -3 }, { 219, 10, -2 }, { 6754, 10, -3 }, { 6134, 10, -3 }, { 5514, 10, -3 }, { 119343, 10, -4 }, { 120123, 10, -4 }, { 113899, 10, -4 }, { 107723, 10, -4 } }, y { { -39941, 10, -4 }, { 97, 10, -2 }, { 297, 10, -2 }, { -53, 10, -2 }, { 30046, 10, -4 }, { 14492, 10, -4 }, { 636, 10, -4 }, { 29941, 10, -4 }, { -53, 10, -2 }, { -1396, 10, -3 }, { 336, 10, -3 }, { -3, 10, -2 }, { -1396, 10, -3 }, { 336, 10, -3 }, { -1396, 10, -3 }, { 97, 10, -2 }, { -53, 10, -2 }, { -22621, 10, -4 }, { -1396, 10, -3 }, { 147, 10, -2 }, { 147, 10, -2 }, { -1396, 10, -3 }, { -31281, 10, -4 }, { -22621, 10, -4 }, { 247, 10, -2 }, { 247, 10, -2 }, { -31281, 10, -4 }, { 9353, 10, -4 }, { 297, 10, -2 }, { -22621, 10, -4 }, { -1396, 10, -3 }, { -31281, 10, -4 }, { -22621, 10, -4 }, { 24908, 10, -4 }, { 147, 10, -2 }, { -31281, 10, -4 }, { 397, 10, -2 }, { 39941, 10, -4 }, { -20066, 10, -4 }, { -16081, 10, -4 }, { 5481, 10, -4 }, { 9466, 10, -4 }, { -6126, 10, -4 }, { 776, 10, -4 }, { -16081, 10, -4 }, { -20066, 10, -4 }, { 9466, 10, -4 }, { 5481, 10, -4 }, { 806, 10, -4 }, { -318, 10, -3 }, { -22621, 10, -4 }, { -8591, 10, -4 }, { -3665, 10, -3 }, { -22621, 10, -4 }, { -3665, 10, -3 }, { 359, 10, -2 }, { -22621, 10, -4 }, { -8591, 10, -4 }, { -22621, 10, -4 }, { 564, 10, -4 }, { -4697, 10, -4 }, { 20069, 10, -4 }, { 178, 10, -2 }, { 933, 10, -3 }, { -3665, 10, -3 }, { 397, 10, -2 }, { 459, 10, -2 }, { 397, 10, -2 }, { 26862, 10, -4 }, { 39965, 10, -4 }, { 46141, 10, -4 }, { 39917, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 15, 15, 16, 16, 18, 19, 20, 20, 21, 22, 22, 23, 24, 25, 26, 30, 31, 32, 33 }, aid2 { 25, 34, 28, 34, 18, 19, 20, 21, 23, 24, 25, 28, 26, 30, 31, 27, 27, 29, 29, 32, 33, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 731, 10, 0 } }, { 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 7 }, { 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 2 }, { 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 8 }, { 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 '00000371F07BB0000400000000000000000000000000000000003C78 C1020000000000B1F400001E02100000000E0EC19E2633F6F7C81400A003266264008288292127 A00998A03EEE988D2E22C5FBDB84342A6EC01BCAE827B0D0F30FA0400162001A4000408002C400 348000000000000000'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 "5-[[1-[(3-chlorophenyl)methyl]-4-phenyl-4-piperidyl]methyl ]-6,7-dimethoxy-N2-methyl-quinazoline-2,4-diamine" }, { 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 "5-[[1-[(3-chlorophenyl)methyl]-4-phenyl-4-piperidinyl]meth yl]-6,7-dimethoxy-N2-methylquinazoline-2,4-diamine" }, { 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 "5-[[1-[(3-chlorophenyl)methyl]-4-phenylpiperidin-4-yl]meth yl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine" }, { 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 "5-[[1-[(3-chlorophenyl)methyl]-4-phenylpiperidin-4-yl]meth yl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine" }, { 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 "5-[[1-[(3-chlorophenyl)methyl]-4-phenyl-piperidin-4-yl]met hyl]-6,7-dimethoxy-N2-methyl-quinazoline-2,4-diamine" }, { 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 "[4-amino-5-[[1-(3-chlorobenzyl)-4-phenyl-4-piperidyl]methy l]-6,7-dimethoxy-quinazolin-2-yl]-methyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H34ClN5O2/c1-33-29-34-24-17-25(37-2)27(38-3)23 (26(24)28(32)35-29)18-30(21-9-5-4-6-10-21)12-14-36(15-13-30)19-20-8-7-11-22(31 )16-20/h4-11,16-17H,12-15,18-19H2,1-3H3,(H3,32,33,34,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PRRLCKJMRFKIPK-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 { 61, 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 "531.2401030" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H34ClN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "532.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC1=NC2=CC(=C(C(=C2C(=N1)N)CC3(CCN(CC3)CC4=CC(=CC=C4)Cl)C 5=CC=CC=C5)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC1=NC2=CC(=C(C(=C2C(=N1)N)CC3(CCN(CC3)CC4=CC(=CC=C4)Cl)C 5=CC=CC=C5)OC)OC" }, { 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 { 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 "531.2401030" } }, count { heavy-atom 38, 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 } } }