PC-Compounds ::= { { id { id cid 58300360 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 11, 4, 7, 10, 10, 15, 5, 6, 9, 20, 21, 8, 11, 8, 12, 22, 13, 14, 23, 16, 15, 24, 17, 25, 18, 26, 27, 28, 29, 30, 19, 31, 19, 32, 33 }, order { double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, 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 }, conformers { { x { { 67619, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 43211, 10, -4 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 46318, 10, -4 }, { 33426, 10, -4 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 39639, 10, -4 }, { 26747, 10, -4 }, { 29854, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 52384, 10, -4 }, { 315, 10, -2 }, { 14631, 10, -4 }, { 72988, 10, -4 }, { 70719, 10, -4 }, { 62249, 10, -4 }, { 41565, 10, -4 }, { 20681, 10, -4 }, { 25713, 10, -4 } }, y { { 7312, 10, -4 }, { 10972, 10, -4 }, { 10972, 10, -4 }, { 7925, 10, -4 }, { -1581, 10, -4 }, { 15972, 10, -4 }, { 20972, 10, -4 }, { 24019, 10, -4 }, { -9024, 10, -4 }, { 5972, 10, -4 }, { 15972, 10, -4 }, { 25972, 10, -4 }, { -18529, 10, -4 }, { -6961, 10, -4 }, { 20972, 10, -4 }, { 24632, 10, -4 }, { -25972, 10, -4 }, { -14404, 10, -4 }, { -2391, 10, -3 }, { -646, 10, -3 }, { 134, 10, -3 }, { 29912, 10, -4 }, { -228, 10, -4 }, { 32172, 10, -4 }, { -19807, 10, -4 }, { -1068, 10, -4 }, { 24072, 10, -4 }, { 21532, 10, -4 }, { 30002, 10, -4 }, { 27732, 10, -4 }, { -31865, 10, -4 }, { -13126, 10, -4 }, { -28524, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 2, 3, 3, 4, 6, 7, 7, 9, 9, 12, 13, 14, 17, 18 }, aid2 { 4, 7, 10, 10, 15, 6, 8, 8, 12, 13, 14, 15, 17, 18, 19, 19 } } } } } }, 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 { 325, 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 2 }, { 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 0 }, { 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 3 }, { 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 '00000371C07B20000000000000000000000000000001600000003C40 0000000000005801F000001E00000000000C0CC19E043FD0B70C1800A803B47764008280293502 A009D8213864D88828FAC0DDD1842588688002C8C9E71C88C08E00000000000000000000000000 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 "1-(7-benzylpyrrolo[1,2-c]pyrimidin-6-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 "1-[7-(phenylmethyl)-6-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 "1-(7-benzylpyrrolo[1,2-c]pyrimidin-6-yl)ethanone" }, { 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 "1-(7-benzylpyrrolo[1,2-c]pyrimidin-6-yl)ethanone" }, { 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 "1-[7-(phenylmethyl)pyrrolo[1,2-c]pyrimidin-6-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 "1-(7-benzylpyrrolo[1,2-c]pyrimidin-6-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/C16H14N2O/c1-12(19)15-10-14-7-8-17-11-18(14)16(15 )9-13-5-3-2-4-6-13/h2-8,10-11H,9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YNBGJMRYNUTEHM-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 { 35, 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 "250.110613074" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H14N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "250.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=C(N2C=NC=CC2=C1)CC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=C(N2C=NC=CC2=C1)CC3=CC=CC=C3" }, { 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 { 344, 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 "250.110613074" } }, count { heavy-atom 19, 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 } } }