PC-Compounds ::= { { id { id cid 70111638 }, 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 }, element { o, 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, 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, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 24, 11, 14, 18, 9, 17, 35, 14, 17, 13, 18, 17, 27, 24, 28, 46, 9, 10, 30, 31, 32, 33, 12, 16, 13, 19, 15, 34, 22, 23, 20, 24, 21, 36, 37, 25, 38, 21, 39, 40, 26, 41, 27, 42, 26, 43, 44, 45, 29, 47, 48, 49, 50, 51 }, order { double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 68529, 10, -4 }, { 46783, 10, -4 }, { 72566, 10, -4 }, { 59674, 10, -4 }, { 46783, 10, -4 }, { 56103, 10, -4 }, { 81421, 10, -4 }, { 85458, 10, -4 }, { 75673, 10, -4 }, { 88564, 10, -4 }, { 3732, 10, -3 }, { 81886, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 84993, 10, -4 }, { 98349, 10, -4 }, { 62781, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 94778, 10, -4 }, { 101456, 10, -4 }, { 2866, 10, -3 }, { 43211, 10, -4 }, { 78314, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 46318, 10, -4 }, { 74742, 10, -4 }, { 77849, 10, -4 }, { 85663, 10, -4 }, { 91596, 10, -4 }, { 75467, 10, -4 }, { 69534, 10, -4 }, { 75819, 10, -4 }, { 76707, 10, -4 }, { 10249, 10, -3 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 96704, 10, -4 }, { 107523, 10, -4 }, { 2866, 10, -3 }, { 37144, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 42177, 10, -4 }, { 87488, 10, -4 }, { 69273, 10, -4 }, { 70917, 10, -4 }, { 83742, 10, -4 }, { 79775, 10, -4 }, { 71956, 10, -4 } }, y { { 28034, 10, -4 }, { -38502, 10, -4 }, { -15368, 10, -4 }, { -26935, 10, -4 }, { -54597, 10, -4 }, { -9987, 10, -4 }, { 39602, 10, -4 }, { -38, 10, -2 }, { -5862, 10, -4 }, { 5705, 10, -4 }, { -4155, 10, -3 }, { 13148, 10, -4 }, { -5155, 10, -3 }, { -28997, 10, -4 }, { 22653, 10, -4 }, { 7767, 10, -4 }, { -1743, 10, -3 }, { -4655, 10, -3 }, { -3655, 10, -3 }, { 24715, 10, -4 }, { 17272, 10, -4 }, { -5655, 10, -3 }, { -21554, 10, -4 }, { 30096, 10, -4 }, { -4155, 10, -3 }, { -5155, 10, -3 }, { -12049, 10, -4 }, { 47044, 10, -4 }, { 5655, 10, -3 }, { -9997, 10, -4 }, { -4674, 10, -4 }, { 334, 10, -4 }, { -4989, 10, -4 }, { 1187, 10, -3 }, { -19982, 10, -4 }, { 3153, 10, -4 }, { -4655, 10, -3 }, { -3035, 10, -3 }, { 30609, 10, -4 }, { 18551, 10, -4 }, { -6275, 10, -3 }, { -22833, 10, -4 }, { -3845, 10, -3 }, { -5465, 10, -3 }, { -7434, 10, -4 }, { 4088, 10, -3 }, { 49965, 10, -4 }, { 42165, 10, -4 }, { 54624, 10, -4 }, { 62443, 10, -4 }, { 58476, 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, 4, 4, 5, 5, 6, 6, 10, 10, 11, 11, 12, 13, 14, 15, 16, 19, 20, 22, 23, 25 }, aid2 { 11, 18, 14, 17, 13, 18, 17, 27, 12, 16, 13, 19, 15, 22, 23, 20, 21, 25, 21, 26, 27, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 531, 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 5 }, { 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 7 }, { 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 '00000371E07BA0000000000000000000000000000001600000003C60 8000000000005801FC00001E00100000000C08C19E043FF0B7CC1000A8033777740082802D3512 A009D8A13874D88868F2C0DDD1942508689602C8C9A71888C08E00000200000000200000040000 000040000000000000'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 "3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N- ethyl-benzamide" }, { 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 "3-[2-[[4-(1-benzimidazolyl)-2-pyrimidinyl]amino]ethyl]-N-e thylbenzamide" }, { 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 "3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-ethylbenzamide" }, { 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 "3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N- ethylbenzamide" }, { 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 "3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N- ethyl-benzamide" }, { 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 "3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N- ethyl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H22N6O/c1-2-23-21(29)17-7-5-6-16(14-17)10-12-2 4-22-25-13-11-20(27-22)28-15-26-18-8-3-4-9-19(18)28/h3-9,11,13-15H,2,10,12H2,1 H3,(H,23,29)(H,24,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KMDPQBUCXNSGJB-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 { 36, 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 "386.18550935" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22N6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)C1=CC=CC(=C1)CCNC2=NC=CC(=N2)N3C=NC4=CC=CC=C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)C1=CC=CC(=C1)CCNC2=NC=CC(=N2)N3C=NC4=CC=CC=C43" }, { 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 { 847, 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 "386.18550935" } }, count { heavy-atom 29, 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 } } }