PC-Compounds ::= { { id { id cid 67976128 }, 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, 52, 53, 54 }, 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, c, c, h, 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, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 19, 21, 22, 22, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 20, 27, 54, 15, 21, 22, 19, 21, 20, 45, 46, 23, 25, 47, 23, 24, 9, 10, 11, 32, 10, 33, 34, 35, 36, 12, 13, 15, 16, 14, 17, 18, 20, 19, 18, 37, 38, 39, 40, 41, 42, 23, 24, 43, 44, 26, 48, 49, 27, 28, 29, 30, 50, 31, 51, 31, 52, 53 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 52, 53, 54 }, conformers { { x { { 91684, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 69473, 10, -4 }, { 75221, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 89043, 10, -4 }, { 91105, 10, -4 }, { 98548, 10, -4 }, { 82364, 10, -4 }, { 72579, 10, -4 }, { 85471, 10, -4 }, { 78792, 10, -4 }, { 69473, 10, -4 }, { 65901, 10, -4 }, { 95256, 10, -4 }, { 69007, 10, -4 }, { 75309, 10, -4 }, { 81899, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 92428, 10, -4 }, { 85352, 10, -4 }, { 94381, 10, -4 }, { 103427, 10, -4 }, { 101468, 10, -4 }, { 59834, 10, -4 }, { 96534, 10, -4 }, { 101323, 10, -4 }, { 93977, 10, -4 }, { 64867, 10, -4 }, { 81509, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 77147, 10, -4 }, { 69154, 10, -4 }, { 5672, 10, -3 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 2, 10, 0 } }, y { { 45928, 10, -4 }, { -37202, 10, -4 }, { 2798, 10, -4 }, { -1025, 10, -3 }, { 51309, 10, -4 }, { -22202, 10, -4 }, { -7202, 10, -4 }, { 997, 10, -3 }, { 184, 10, -4 }, { 6863, 10, -4 }, { 17412, 10, -4 }, { 1535, 10, -3 }, { 26918, 10, -4 }, { 34361, 10, -4 }, { 5845, 10, -4 }, { 22793, 10, -4 }, { 2898, 10, -3 }, { 32299, 10, -4 }, { -2202, 10, -4 }, { 43866, 10, -4 }, { -7202, 10, -4 }, { 7798, 10, -4 }, { -12202, 10, -4 }, { 2798, 10, -4 }, { -27202, 10, -4 }, { -37202, 10, -4 }, { -42202, 10, -4 }, { -42202, 10, -4 }, { -52202, 10, -4 }, { -52202, 10, -4 }, { -57202, 10, -4 }, { 15163, 10, -4 }, { -2128, 10, -4 }, { -5079, 10, -4 }, { 3037, 10, -4 }, { 12332, 10, -4 }, { 21515, 10, -4 }, { 22913, 10, -4 }, { 30258, 10, -4 }, { 35047, 10, -4 }, { 36913, 10, -4 }, { -2202, 10, -4 }, { 13998, 10, -4 }, { 5898, 10, -4 }, { 57202, 10, -4 }, { 5003, 10, -3 }, { -25302, 10, -4 }, { -21376, 10, -4 }, { -28279, 10, -4 }, { -39102, 10, -4 }, { -55302, 10, -4 }, { -55302, 10, -4 }, { -63402, 10, -4 }, { -40302, 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 { 3, 3, 3, 4, 4, 7, 7, 11, 11, 12, 13, 14, 15, 16, 21, 22, 26, 26, 27, 28, 29, 30 }, aid2 { 15, 21, 22, 19, 21, 23, 24, 12, 13, 16, 14, 18, 19, 18, 23, 24, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 644, 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 3 }, { 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 '00000371E07BB0000000000000000000000018000001600000003C60 8000000000005801F400001E00100800000D0CC19F043FB69FCC1A00A8033777740082802D3532 A009D8A13E7CD8886EF2C29D139471086EC013C8D9A798C8E08EC0000200001800008000040000 300000000000000000'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-cyclopropyl-4-[8-[(2-hydroxyphenyl)methylamino]imidazo[1 ,2-a]pyrazin-3-yl]-2-methyl-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-cyclopropyl-4-[8-[(2-hydroxyphenyl)methylamino]-3-imidaz o[1,2-a]pyrazinyl]-2-methylbenzamide" }, { 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-cyclopropyl-4-[8-[(2-hydroxyphenyl)methylamino]imidazo[1 ,2-a]pyrazin-3-yl]-2-methylbenzamide" }, { 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-cyclopropyl-4-[8-[(2-hydroxyphenyl)methylamino]imidazo[1 ,2-a]pyrazin-3-yl]-2-methylbenzamide" }, { 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-cyclopropyl-4-[8-[(2-hydroxyphenyl)methylamino]imidazo[1 ,2-a]pyrazin-3-yl]-2-methyl-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-cyclopropyl-2-methyl-4-[8-(salicylamino)imidazo[1,2-a]py razin-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/C24H23N5O2/c1-14-17(22(25)31)8-9-18(21(14)15-6-7- 15)19-13-28-24-23(26-10-11-29(19)24)27-12-16-4-2-3-5-20(16)30/h2-5,8-11,13,15, 30H,6-7,12H2,1H3,(H2,25,31)(H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KSJSZEBEVOXQDX-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.18517499" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H23N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.5" }, { 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(C=CC(=C1C2CC2)C3=CN=C4N3C=CN=C4NCC5=CC=CC=C5O)C(=O)N" }, { 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(C=CC(=C1C2CC2)C3=CN=C4N3C=CN=C4NCC5=CC=CC=C5O)C(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.18517499" } }, count { heavy-atom 31, 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 } } }