PC-Compounds ::= { { id { id cid 67987701 }, 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, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 20, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 11, 26, 31, 8, 11, 37, 16, 19, 22, 19, 20, 21, 23, 46, 21, 25, 9, 10, 32, 10, 33, 34, 35, 36, 12, 13, 14, 17, 38, 18, 39, 16, 17, 18, 20, 40, 41, 21, 42, 25, 43, 24, 44, 45, 26, 27, 47, 28, 29, 48, 30, 49, 30, 50, 51, 52, 53, 54 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 78512, 10, -4 }, { 2866, 10, -3 }, { 94975, 10, -4 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 98082, 10, -4 }, { 105525, 10, -4 }, { 9602, 10, -3 }, { 8519, 10, -3 }, { 82083, 10, -4 }, { 72298, 10, -4 }, { 88762, 10, -4 }, { 7587, 10, -3 }, { 72764, 10, -4 }, { 69192, 10, -4 }, { 85655, 10, -4 }, { 63301, 10, -4 }, { 786, 10, -2 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 103276, 10, -4 }, { 110404, 10, -4 }, { 108445, 10, -4 }, { 96893, 10, -4 }, { 89823, 10, -4 }, { 99116, 10, -4 }, { 68158, 10, -4 }, { 94828, 10, -4 }, { 63125, 10, -4 }, { 89796, 10, -4 }, { 848, 10, -2 }, { 54641, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 47301, 10, -4 }, { -4121, 10, -3 }, { 4192, 10, -3 }, { -121, 10, -3 }, { -14258, 10, -4 }, { -2621, 10, -3 }, { -1121, 10, -3 }, { 51425, 10, -4 }, { 58104, 10, -4 }, { 6121, 10, -3 }, { 39858, 10, -4 }, { 30353, 10, -4 }, { 2829, 10, -3 }, { 2291, 10, -3 }, { 11342, 10, -4 }, { 1837, 10, -4 }, { 18785, 10, -4 }, { 13404, 10, -4 }, { -1121, 10, -3 }, { -621, 10, -3 }, { -1621, 10, -3 }, { 379, 10, -3 }, { -3121, 10, -3 }, { -4121, 10, -3 }, { -121, 10, -3 }, { -4621, 10, -3 }, { -4621, 10, -3 }, { -5621, 10, -3 }, { -5621, 10, -3 }, { -6121, 10, -3 }, { -4621, 10, -3 }, { 4804, 10, -3 }, { 54278, 10, -4 }, { 63573, 10, -4 }, { 67348, 10, -4 }, { 61005, 10, -4 }, { 37305, 10, -4 }, { 32905, 10, -4 }, { 24188, 10, -4 }, { 17507, 10, -4 }, { 879, 10, -3 }, { -621, 10, -3 }, { 999, 10, -3 }, { -25384, 10, -4 }, { -32287, 10, -4 }, { -2931, 10, -3 }, { 189, 10, -3 }, { -4311, 10, -3 }, { -5931, 10, -3 }, { -5931, 10, -3 }, { -6741, 10, -3 }, { -40841, 10, -4 }, { -4931, 10, -3 }, { -5158, 10, -3 } }, 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 { 4, 4, 4, 5, 5, 7, 7, 12, 12, 13, 14, 15, 15, 16, 19, 22, 24, 24, 26, 27, 28, 29 }, aid2 { 16, 19, 22, 19, 20, 21, 25, 13, 14, 17, 18, 17, 18, 20, 21, 25, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 607, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 7 }, { 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 '00000371E07BB0000000000000000000000018000001600000003C60 8000000000005801F400001E00100000000C2CC19F063FB69FCC1C00A8033777740082882D3532 A009D8A13E7CD88C6EF2C4BD1B9431286ED613C8E9A798C8E08E40000000000800008000000000 100000000000000000'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 "N-cyclopropyl-4-[8-[(2-methoxyphenyl)methylamino]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 "2021.10.14" }, value sval "N-cyclopropyl-4-[8-[(2-methoxyphenyl)methylamino]-3-imidaz o[1,2-a]pyrazinyl]benzamide" }, { 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 "N-cyclopropyl-4-[8-[(2-methoxyphenyl)methylamino]im idazo[1,2-a]pyrazin-3-yl]benzamide" }, { 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 "N-cyclopropyl-4-[8-[(2-methoxyphenyl)methylamino]imidazo[1 ,2-a]pyrazin-3-yl]benzamide" }, { 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 "N-cyclopropyl-4-[8-[(2-methoxyphenyl)methylamino]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 "2021.10.14" }, value sval "N-cyclopropyl-4-[8-(o-anisylamino)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 "2021.10.14" }, value sval "InChI=1S/C24H23N5O2/c1-31-21-5-3-2-4-18(21)14-26-22-23-27- 15-20(29(23)13-12-25-22)16-6-8-17(9-7-16)24(30)28-19-10-11-19/h2-9,12-13,15,19 H,10-11,14H2,1H3,(H,25,26)(H,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KHTJXWWFKCKPKP-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "413.18517499" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H23N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "413.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1CNC2=NC=CN3C2=NC=C3C4=CC=C(C=C4)C(=O)NC5CC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1CNC2=NC=CN3C2=NC=C3C4=CC=C(C=C4)C(=O)NC5CC5" }, { 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 { 806, 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 "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 } } }