PC-Compounds ::= { { id { id cid 10660994 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 6, 7, 10, 9, 17, 13, 17, 13, 30, 31, 8, 11, 9, 12, 9, 13, 14, 23, 15, 24, 16, 15, 25, 26, 18, 19, 27, 20, 28, 21, 29, 22, 32, 22, 33, 34 }, order { double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 37891, 10, -4 }, { 64225, 10, -4 }, { 68036, 10, -4 }, { 5463, 10, -3 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 50981, 10, -4 }, { 54071, 10, -4 }, { 27736, 10, -4 }, { 34131, 10, -4 }, { 45981, 10, -4 }, { 5783, 10, -3 }, { 20707, 10, -4 }, { 23926, 10, -4 }, { 3732, 10, -3 }, { 71254, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 25889, 10, -4 }, { 36115, 10, -4 }, { 14648, 10, -4 }, { 19795, 10, -4 }, { 77314, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 58726, 10, -4 }, { 48552, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 18683, 10, -4 }, { -2195, 10, -4 }, { 127, 10, -4 }, { -17466, 10, -4 }, { -29027, 10, -4 }, { -11706, 10, -4 }, { 3683, 10, -4 }, { -11706, 10, -4 }, { -2195, 10, -4 }, { 127, 10, -4 }, { -19553, 10, -4 }, { 13683, 10, -4 }, { -19553, 10, -4 }, { -756, 10, -3 }, { -17466, 10, -4 }, { 18683, 10, -4 }, { -756, 10, -3 }, { 13683, 10, -4 }, { 28683, 10, -4 }, { 18683, 10, -4 }, { 33683, 10, -4 }, { 28683, 10, -4 }, { 6046, 10, -4 }, { -25427, 10, -4 }, { -6247, 10, -4 }, { -2209, 10, -3 }, { -6247, 10, -4 }, { 7483, 10, -4 }, { 31783, 10, -4 }, { -33683, 10, -4 }, { -30246, 10, -4 }, { 15583, 10, -4 }, { 39883, 10, -4 }, { 31783, 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 }, aid1 { 2, 2, 2, 3, 3, 4, 4, 6, 6, 7, 8, 8, 10, 11, 14, 16, 16, 18, 19, 20, 21 }, aid2 { 6, 7, 10, 9, 17, 13, 17, 8, 11, 9, 9, 13, 14, 15, 15, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 423, 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 "2021.10.14" }, value ival 4 }, { 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 1 }, { 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 2 }, { 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 '00000371C07BA0000000000000000000000000000001600000003C58 8000000000005801FE00001E00100000000C0CC19E043DF0F74C1800A803B677640082802D3712 A009D821B874D88868FAC0DDF1942588688002C8C9E71889C09E00000000000000000000000000 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 "(4-aminopyrimido[5,4-a]indolizin-10-yl)-phenyl-methanone" }, { 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 "(4-amino-10-pyrimido[5,4-a]indolizinyl)-phenylmethanone" }, { 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 "(4-aminopyrimido[5,4-a]indolizin-10-yl)-phenylmethanone" }, { 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 "(4-aminopyrimido[5,4-a]indolizin-10-yl)-phenylmethanone" }, { 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 "(4-azanylpyrimido[5,4-a]indolizin-10-yl)-phenyl-methanone" }, { 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 "(4-aminopyrimid[5,4-a]indolizin-10-yl)-phenyl-methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H12N4O/c18-17-13-12-8-4-5-9-21(12)15(14(13)19- 10-20-17)16(22)11-6-2-1-3-7-11/h1-10H,(H2,18,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JVDMGYJOJAHWDN-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 { 34, 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 "288.10111102" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H12N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "288.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)C2=C3C(=C4N2C=CC=C4)C(=NC=N3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)C2=C3C(=C4N2C=CC=C4)C(=NC=N3)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 733, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "288.10111102" } }, count { heavy-atom 22, 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 } } }