PC-Compounds ::= { { id { id cid 69938743 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 19, 27, 8, 9, 11, 9, 10, 8, 19, 32, 12, 14, 18, 27, 40, 10, 14, 15, 12, 30, 13, 16, 17, 31, 33, 34, 35, 18, 36, 20, 37, 21, 22, 21, 38, 39, 23, 24, 25, 41, 26, 42, 28, 43, 28, 44, 29, 45, 46, 47, 48 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 100994, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 81424, 10, -4 }, { 8453, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 81424, 10, -4 }, { 71962, 10, -4 }, { 8726, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 9726, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 94315, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 97422, 10, -4 }, { 107207, 10, -4 }, { 90744, 10, -4 }, { 110314, 10, -4 }, { 9385, 10, -3 }, { 2866, 10, -3 }, { 103635, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 8039, 10, -3 }, { 9726, 10, -3 }, { 10346, 10, -3 }, { 9726, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 111348, 10, -4 }, { 84677, 10, -4 }, { 11638, 10, -3 }, { 8971, 10, -3 }, { 105561, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -7828, 10, -4 }, { 15, 10, -1 }, { -15, 10, -1 }, { -28047, 10, -4 }, { -2447, 10, -4 }, { -25, 10, -1 }, { 15, 10, -1 }, { -11953, 10, -4 }, { -25, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { -3, 10, 0 }, { -2, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { -385, 10, -4 }, { -1, 10, 0 }, { 0, 10, 0 }, { 912, 10, -3 }, { 11182, 10, -4 }, { 16563, 10, -4 }, { 20687, 10, -4 }, { 26068, 10, -4 }, { 2, 10, 0 }, { 2813, 10, -3 }, { 3, 10, 0 }, { -38, 10, -2 }, { -362, 10, -2 }, { 2167, 10, -4 }, { -262, 10, -2 }, { -2, 10, 0 }, { -138, 10, -2 }, { 31, 10, -2 }, { -212, 10, -2 }, { -131, 10, -2 }, { 31, 10, -2 }, { 181, 10, -2 }, { 6567, 10, -4 }, { 15284, 10, -4 }, { 21966, 10, -4 }, { 30683, 10, -4 }, { 34024, 10, -4 }, { 3, 10, 0 }, { 362, 10, -2 }, { 3, 10, 0 } }, 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 { 3, 3, 3, 4, 4, 6, 6, 8, 9, 11, 13, 13, 16, 17, 18, 20, 22, 22, 23, 24, 25, 26 }, aid2 { 8, 9, 11, 9, 10, 12, 14, 10, 14, 12, 16, 17, 18, 20, 21, 21, 23, 24, 25, 26, 28, 28 } } } } } }, 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 { 594, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 4 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C60 8000000000005801F400001E00100000000C08C19F043FF09FCC1800A8033777740082802D3512 A009D8213874D88868F2C09D91942108689502C8C9A71888808E00000040000000000000008000 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 "N-[6-(3-acetamidophenyl)-2-methyl-imidazo[1,2-a]pyrazin-3- yl]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 "N-[6-(3-acetamidophenyl)-2-methyl-3-imidazo[1,2-a]pyraziny l]benzamide" }, { 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 "N-[6-(3-acetamidophenyl)-2-methylimidazo[1,2-a]pyra zin-3-yl]benzamide" }, { 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 "N-[6-(3-acetamidophenyl)-2-methylimidazo[1,2-a]pyrazin-3-y l]benzamide" }, { 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 "N-[6-(3-acetamidophenyl)-2-methyl-imidazo[1,2-a]pyrazin-3- yl]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 "N-[6-(3-acetamidophenyl)-2-methyl-imidazo[1,2-a]pyrazin-3- yl]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/C22H19N5O2/c1-14-21(26-22(29)16-7-4-3-5-8-16)27-1 3-19(23-12-20(27)24-14)17-9-6-10-18(11-17)25-15(2)28/h3-13H,1-2H3,(H,25,28)(H, 26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MENVOFRCOKZCLO-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 { 31, 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 "385.15387487" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H19N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(N2C=C(N=CC2=N1)C3=CC(=CC=C3)NC(=O)C)NC(=O)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(N2C=C(N=CC2=N1)C3=CC(=CC=C3)NC(=O)C)NC(=O)C4=CC=CC=C4" }, { 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 { 884, 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 "385.15387487" } }, 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 } } }