PC-Compounds ::= { { id { id cid 1401 }, 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, 73, 74, 75, 76, 77, 78, 79 }, element { o, o, o, n, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 27, 27, 27, 29, 30, 30, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 26, 34, 37, 35, 38, 11, 14, 15, 16, 23, 66, 17, 26, 67, 25, 26, 68, 23, 28, 25, 28, 23, 31, 12, 39, 40, 13, 41, 42, 16, 43, 44, 18, 45, 46, 19, 47, 48, 49, 50, 20, 21, 22, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 25, 29, 30, 28, 29, 31, 69, 32, 33, 70, 35, 71, 34, 72, 36, 36, 73, 74, 75, 76, 77, 78, 79 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, 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, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 150583, 10, -4 }, { 107263, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 89561, 10, -4 }, { 71962, 10, -4 }, { 98622, 10, -4 }, { 141904, 10, -4 }, { 133263, 10, -4 }, { 124583, 10, -4 }, { 159224, 10, -4 }, { 150622, 10, -4 }, { 115942, 10, -4 }, { 45981, 10, -4 }, { 167903, 10, -4 }, { 159301, 10, -4 }, { 45981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 98622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 89561, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 1379, 10, -2 }, { 14587, 10, -3 }, { 137266, 10, -4 }, { 129296, 10, -4 }, { 12058, 10, -3 }, { 12855, 10, -3 }, { 15522, 10, -3 }, { 163191, 10, -4 }, { 148523, 10, -4 }, { 144512, 10, -4 }, { 119946, 10, -4 }, { 111975, 10, -4 }, { 170983, 10, -4 }, { 173285, 10, -4 }, { 164824, 10, -4 }, { 16238, 10, -3 }, { 164682, 10, -4 }, { 156222, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 35981, 10, -4 }, { 29781, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 62181, 10, -4 }, { 55981, 10, -4 }, { 107239, 10, -4 }, { 40611, 10, -4 }, { 49272, 10, -4 }, { 71962, 10, -4 }, { 8949, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 } }, y { { -225, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { -2908, 10, -4 }, { -7742, 10, -4 }, { -225, 10, -2 }, { -75, 10, -2 }, { -7847, 10, -4 }, { -75, 10, -2 }, { 7708, 10, -4 }, { -7875, 10, -4 }, { -2842, 10, -4 }, { -7808, 10, -4 }, { -7942, 10, -4 }, { 7091, 10, -4 }, { -2775, 10, -4 }, { -325, 10, -2 }, { -2975, 10, -4 }, { 12058, 10, -4 }, { -425, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -2708, 10, -4 }, { 75, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 12847, 10, -4 }, { 225, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 125, 10, -2 }, { 425, 10, -2 }, { -12609, 10, -4 }, { -1264, 10, -3 }, { 1892, 10, -4 }, { 1923, 10, -4 }, { -12542, 10, -4 }, { -12573, 10, -4 }, { -12676, 10, -4 }, { -12707, 10, -4 }, { 12926, 10, -4 }, { 6038, 10, -4 }, { 1959, 10, -4 }, { 199, 10, -3 }, { -8356, 10, -4 }, { 104, 10, -4 }, { 2406, 10, -4 }, { 6677, 10, -4 }, { 15137, 10, -4 }, { 17439, 10, -4 }, { -425, 10, -2 }, { -487, 10, -2 }, { -425, 10, -2 }, { -263, 10, -2 }, { -325, 10, -2 }, { -387, 10, -2 }, { -387, 10, -2 }, { -325, 10, -2 }, { -263, 10, -2 }, { -13942, 10, -4 }, { -194, 10, -2 }, { -44, 10, -2 }, { 187, 10, -2 }, { 19046, 10, -4 }, { 256, 10, -2 }, { 13, 10, -2 }, { 256, 10, -2 }, { 17869, 10, -4 }, { 156, 10, -2 }, { 7131, 10, -4 }, { 47869, 10, -4 }, { 456, 10, -2 }, { 37131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 24, 24, 27, 27, 27, 30, 30, 32, 33, 34, 35 }, aid2 { 23, 28, 25, 28, 23, 31, 25, 29, 28, 29, 31, 32, 33, 35, 34, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 69, 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 "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 13 }, { 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 "2021.10.14" }, value binary '00000371F07BB0000000000000000000000000000000000000003C58 80000000000000B1FC00001E00100000000C8CC19B063FB6DFC81400A802326774008288293120 A001D8A02E4C988C2FE2C4F9DB8434286DD517C8E82790F0FE0E80000108000000000000021000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dime thoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dime thoxyphenyl)-7-pyrido[2,3-d]pyrimidinyl]urea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3 ,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dime thoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dime thoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dime thoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20 -16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h 14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DXCUKNQANPLTEJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "523.32708820" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H41N7O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "523.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(= O)NC(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(= O)NC(C)(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "523.32708820" } }, 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 } } }