PC-Compounds ::= { { id { id cid 42628507 }, 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 }, element { o, n, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 20, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 33, 33, 34, 34 }, aid2 { 32, 10, 16, 17, 11, 18, 45, 18, 19, 18, 21, 19, 22, 23, 20, 23, 21, 26, 54, 29, 32, 65, 12, 13, 35, 14, 15, 36, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 46, 47, 48, 49, 50, 51, 20, 21, 24, 25, 52, 53, 55, 56, 57, 58, 59, 60, 27, 28, 29, 61, 30, 62, 31, 31, 63, 64, 33, 34, 66, 67, 68 }, order { double, single, single, single, single, single, single, single, double, double, single, single, single, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72764, 10, -4 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 7587, 10, -3 }, { 786, 10, -2 }, { 85655, 10, -4 }, { 69192, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 31951, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 69803, 10, -4 }, { 848, 10, -2 }, { 6001, 10, -3 }, { 84377, 10, -4 }, { 91722, 10, -4 }, { 86934, 10, -4 }, { 64577, 10, -4 }, { 65051, 10, -4 }, { 73806, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 2, 10, 0 }, { 14631, 10, -4 } }, y { { 425, 10, -2 }, { -575, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -15547, 10, -4 }, { 547, 10, -4 }, { 125, 10, -2 }, { 425, 10, -2 }, { -475, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -625, 10, -2 }, { -625, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25053, 10, -4 }, { -75, 10, -2 }, { -27115, 10, -4 }, { -32496, 10, -4 }, { 175, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 475, 10, -2 }, { 575, 10, -2 }, { 625, 10, -2 }, { -506, 10, -2 }, { -244, 10, -2 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { -41423, 10, -4 }, { -48326, 10, -4 }, { -33577, 10, -4 }, { -26674, 10, -4 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { -144, 10, -2 }, { -57131, 10, -4 }, { -656, 10, -2 }, { -67869, 10, -4 }, { -67869, 10, -4 }, { -656, 10, -2 }, { -57131, 10, -4 }, { -23774, 10, -4 }, { -75, 10, -2 }, { 156, 10, -2 }, { -33182, 10, -4 }, { -28393, 10, -4 }, { -21048, 10, -4 }, { -28355, 10, -4 }, { -3711, 10, -3 }, { -36636, 10, -4 }, { 306, 10, -2 }, { 63, 10, -2 }, { 144, 10, -2 }, { 306, 10, -2 }, { 456, 10, -2 }, { 606, 10, -2 }, { 687, 10, -2 }, { 594, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 7, 19, 20, 26, 26, 27, 28, 29, 30 }, aid2 { 18, 19, 18, 21, 19, 23, 20, 23, 20, 21, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 68, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371F07BE0000000000000000000000000000001600000003C60 8000000000005801FC00001E00100000000828C1970437F0BFCC1000A8012773740082802D3112 A009D8A02874D8886862C0D9D1942408689402C8C8A71000000000000000040000000001000008 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 "N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-isopropyl- purin-6-yl]amino]phenyl]prop-2-enamide" }, { 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 "N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-y l-6-purinyl]amino]phenyl]-2-propenamide" }, { 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 "N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-pro pan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide" }, { 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 "N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-y lpurin-6-yl]amino]phenyl]prop-2-enamide" }, { 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 "N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-y l-purin-6-yl]amino]phenyl]prop-2-enamide" }, { 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 "N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-isopropyl- purin-6-yl]amino]phenyl]acrylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H34N8O/c1-6-21(34)27-18-8-7-9-19(14-18)28-23-2 2-24(33(15-26-22)16(2)3)31-25(30-23)29-17-10-12-20(13-11-17)32(4)5/h6-9,14-17, 20H,1,10-13H2,2-5H3,(H,27,34)(H2,28,29,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DGEBYERMQBTMHV-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 { 41, 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 "462.28555774" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H34N8O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "462.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N1C=NC2=C(N=C(N=C21)NC3CCC(CC3)N(C)C)NC4=CC(=CC=C4)NC (=O)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 "CC(C)N1C=NC2=C(N=C(N=C21)NC3CCC(CC3)N(C)C)NC4=CC(=CC=C4)NC (=O)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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "462.28555774" } }, count { heavy-atom 34, 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 } } }