PC-Compounds ::= { { id { id cid 69770226 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 31, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 20, 21, 4, 9, 19, 14, 15, 16, 13, 19, 62, 63, 23, 32, 32, 34, 69, 32, 33, 10, 11, 12, 22, 13, 23, 18, 38, 39, 17, 20, 40, 41, 21, 42, 43, 26, 27, 28, 29, 25, 44, 45, 24, 46, 47, 48, 49, 24, 50, 30, 51, 31, 54, 55, 28, 52, 29, 53, 56, 57, 33, 58, 59, 60, 61, 66, 35, 64, 65, 36, 67, 68, 37, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, 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, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 129939, 10, -4 }, { 54641, 10, -4 }, { 109939, 10, -4 }, { 64103, 10, -4 }, { 45981, 10, -4 }, { 60531, 10, -4 }, { 5696, 10, -3 }, { 73423, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 64103, 10, -4 }, { 45981, 10, -4 }, { 69939, 10, -4 }, { 114939, 10, -4 }, { 114939, 10, -4 }, { 99939, 10, -4 }, { 79939, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 124939, 10, -4 }, { 124939, 10, -4 }, { 3732, 10, -3 }, { 6721, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 94939, 10, -4 }, { 94939, 10, -4 }, { 84939, 10, -4 }, { 84939, 10, -4 }, { 76995, 10, -4 }, { 2, 10, 0 }, { 63638, 10, -4 }, { 80102, 10, -4 }, { 60066, 10, -4 }, { 53388, 10, -4 }, { 56494, 10, -4 }, { 49816, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 116016, 10, -4 }, { 109113, 10, -4 }, { 109113, 10, -4 }, { 116016, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 130765, 10, -4 }, { 123863, 10, -4 }, { 123863, 10, -4 }, { 130765, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 98039, 10, -4 }, { 98039, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 81839, 10, -4 }, { 81839, 10, -4 }, { 81136, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 40611, 10, -4 }, { 5135, 10, -3 }, { 65535, 10, -4 }, { 63892, 10, -4 }, { 86168, 10, -4 }, { 47918, 10, -4 }, { 49562, 10, -4 }, { 50893, 10, -4 }, { 61964, 10, -4 }, { 6032, 10, -3 }, { 54431, 10, -4 }, { 45675, 10, -4 }, { 45201, 10, -4 } }, y { { -2637, 10, -3 }, { -3137, 10, -3 }, { -2637, 10, -3 }, { -34417, 10, -4 }, { -4637, 10, -3 }, { -1375, 10, -4 }, { 15574, 10, -4 }, { 10193, 10, -4 }, { -2137, 10, -3 }, { -1637, 10, -3 }, { -18323, 10, -4 }, { -637, 10, -3 }, { -2637, 10, -3 }, { -1771, 10, -3 }, { -3503, 10, -3 }, { -2637, 10, -3 }, { -2637, 10, -3 }, { -137, 10, -3 }, { -3637, 10, -3 }, { -1771, 10, -3 }, { -3503, 10, -3 }, { -2137, 10, -3 }, { -8818, 10, -4 }, { -3137, 10, -3 }, { -637, 10, -3 }, { -1771, 10, -3 }, { -3503, 10, -3 }, { -1771, 10, -3 }, { -3503, 10, -3 }, { -6755, 10, -4 }, { -137, 10, -3 }, { 8131, 10, -4 }, { 275, 10, -3 }, { 25079, 10, -4 }, { 32522, 10, -4 }, { 42027, 10, -4 }, { 4947, 10, -3 }, { -7447, 10, -4 }, { -544, 10, -4 }, { -11604, 10, -4 }, { -15589, 10, -4 }, { -37151, 10, -4 }, { -41136, 10, -4 }, { 3379, 10, -4 }, { 3379, 10, -4 }, { -15589, 10, -4 }, { -11604, 10, -4 }, { -41136, 10, -4 }, { -37151, 10, -4 }, { -1827, 10, -3 }, { -3447, 10, -3 }, { -12341, 10, -4 }, { -404, 10, -2 }, { -1112, 10, -3 }, { -1112, 10, -3 }, { -12341, 10, -4 }, { -404, 10, -2 }, { -1137, 10, -3 }, { 3999, 10, -4 }, { 173, 10, -3 }, { -6739, 10, -4 }, { -4947, 10, -3 }, { -4947, 10, -3 }, { 22159, 10, -4 }, { 29958, 10, -4 }, { 4028, 10, -4 }, { 35442, 10, -4 }, { 27643, 10, -4 }, { 14295, 10, -4 }, { 39107, 10, -4 }, { 46906, 10, -4 }, { 53611, 10, -4 }, { 54085, 10, -4 }, { 45329, 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 }, aid1 { 2, 2, 2, 4, 6, 6, 8, 8, 9, 9, 10, 11, 16, 16, 17, 17, 19, 22, 23, 26, 27, 30 }, aid2 { 4, 9, 19, 13, 23, 32, 32, 33, 10, 11, 22, 13, 26, 27, 28, 29, 24, 24, 30, 28, 29, 33 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 669, 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 10 }, { 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 '00000371F07BA0000000000000000000000000000001600000003C58 B100000000005801FC00001E00180000000C08E19E063FF0B7C81400A2033667640092842B3102 A01DD8A03864988A28E2C0D9D187A408789802D8C8271080C00E08000000000000001000000000 000000000000000000'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 "4-butyl-3-[2-(butylamino)pyrimidin-4-yl]-2-(4-morpholinoph enyl)pyrazolo[1,5-a]pyridin-7-amine" }, { 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 "4-butyl-3-[2-(butylamino)-4-pyrimidinyl]-2-[4-(4-morpholin yl)phenyl]-7-pyrazolo[1,5-a]pyridinamine" }, { 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 "4-butyl-3-[2-(butylamino)pyrimidin-4-yl]-2-(4-morpholin-4- ylphenyl)pyrazolo[1,5-a]pyridin-7-amine" }, { 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 "4-butyl-3-[2-(butylamino)pyrimidin-4-yl]-2-(4-morpholin-4- ylphenyl)pyrazolo[1,5-a]pyridin-7-amine" }, { 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 "4-butyl-3-[2-(butylamino)pyrimidin-4-yl]-2-(4-morpholin-4- ylphenyl)pyrazolo[1,5-a]pyridin-7-amine" }, { 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-[7-amino-4-butyl-2-(4-morpholinophenyl)pyrazolo[1,5-a]p yridin-3-yl]pyrimidin-2-yl]-butyl-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/C29H37N7O/c1-3-5-7-22-10-13-25(30)36-28(22)26(24- 14-16-32-29(33-24)31-15-6-4-2)27(34-36)21-8-11-23(12-9-21)35-17-19-37-20-18-35 /h8-14,16H,3-7,15,17-20,30H2,1-2H3,(H,31,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YRDYMLXYGLNAAO-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 { 55, 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 "499.30595883" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H37N7O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "499.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC1=CC=C(N2C1=C(C(=N2)C3=CC=C(C=C3)N4CCOCC4)C5=NC(=NC=C 5)NCCCC)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC1=CC=C(N2C1=C(C(=N2)C3=CC=C(C=C3)N4CCOCC4)C5=NC(=NC=C 5)NCCCC)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 { 936, 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 "499.30595883" } }, count { heavy-atom 37, 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 } } }