PC-Compounds ::= { { id { id cid 58449199 }, 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 }, 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, 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, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 25, 25, 26, 26, 27 }, aid2 { 13, 10, 19, 20, 15, 22, 38, 12, 20, 11, 23, 24, 27, 24, 44, 45, 9, 13, 28, 29, 14, 17, 16, 18, 14, 15, 13, 16, 32, 30, 31, 33, 23, 34, 21, 35, 21, 36, 37, 39, 24, 25, 40, 26, 41, 27, 42, 43 }, order { double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 63301, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 98744, 10, -4 }, { 98744, 10, -4 }, { 80622, 10, -4 }, { 10458, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 5135, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 10067, 10, -3 }, { 10067, 10, -3 }, { 80622, 10, -4 }, { 23291, 10, -4 }, { 11078, 10, -3 }, { 23291, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 5135, 10, -3 }, { 45981, 10, -4 } }, y { { -1, 10, 0 }, { -35, 10, -1 }, { 1, 10, 0 }, { -35, 10, -1 }, { -1, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { -5, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { -21953, 10, -4 }, { -38047, 10, -4 }, { -4, 10, 0 }, { -3, 10, 0 }, { 2, 10, 0 }, { -2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { -69, 10, -2 }, { -138, 10, -2 }, { -312, 10, -2 }, { -1606, 10, -3 }, { -4394, 10, -3 }, { -462, 10, -2 }, { 69, 10, -2 }, { -3, 10, 0 }, { -231, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 }, { 462, 10, -2 }, { 231, 10, -2 }, { 138, 10, -2 } }, 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, 4, 5, 5, 6, 6, 9, 9, 10, 10, 11, 12, 17, 18, 19, 22, 22, 25, 26 }, aid2 { 10, 19, 20, 12, 20, 11, 23, 24, 27, 14, 17, 16, 18, 14, 16, 23, 21, 21, 24, 25, 26, 27 } } } } } }, 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 { 503, 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 6 }, { 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 6 }, { 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 '00000371E07BA0000000000000000000000000000001600000002C58 B000000000005801FE00001E00100000000C0CC19E043DF0B7CC1800A803B67764008280293712 A009D8A1B874D88868F2C0DDF1942508689002C8C9A71C89C09E00000000000000000000000000 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 "2-[2-[[(2-amino-3-pyridyl)amino]methyl]-4-pyridyl]-1-pyrro lo[1,2-c]pyrimidin-3-yl-ethanone" }, { 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 "2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-( 3-pyrrolo[1,2-c]pyrimidinyl)ethanone" }, { 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 "2-[2-[[(2-aminopyridin-3-yl)amino]methyl]pyridin-4-yl]-1-p yrrolo[1,2-c]pyrimidin-3-ylethanone" }, { 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 "2-[2-[[(2-aminopyridin-3-yl)amino]methyl]pyridin-4-yl]-1-p yrrolo[1,2-c]pyrimidin-3-ylethanone" }, { 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 "2-[2-[[(2-azanylpyridin-3-yl)amino]methyl]pyridin-4-yl]-1- pyrrolo[1,2-c]pyrimidin-3-yl-ethanone" }, { 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 "2-[2-[[(2-amino-3-pyridyl)amino]methyl]-4-pyridyl]-1-pyrro lo[1,2-c]pyrimidin-3-yl-ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H18N6O/c21-20-17(4-1-6-23-20)24-12-15-9-14(5-7 -22-15)10-19(27)18-11-16-3-2-8-26(16)13-25-18/h1-9,11,13,24H,10,12H2,(H2,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JJLMQMLFJOOZLK-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 { 25, 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 "358.15420922" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18N6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(N=C1)N)NCC2=NC=CC(=C2)CC(=O)C3=CC4=CC=CN4C=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(N=C1)N)NCC2=NC=CC(=C2)CC(=O)C3=CC4=CC=CN4C=N3" }, { 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 { 982, 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 "358.15420922" } }, count { heavy-atom 27, 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 } } }