PC-Compounds ::= { { id { id cid 57382090 }, 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, 19, 19, 20, 21, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 11, 27, 54, 8, 11, 37, 17, 20, 23, 20, 21, 22, 24, 46, 22, 25, 9, 10, 32, 10, 33, 34, 35, 36, 12, 13, 14, 16, 19, 18, 38, 16, 17, 18, 39, 21, 40, 41, 42, 43, 22, 44, 25, 45, 26, 47, 48, 49, 27, 28, 29, 30, 50, 31, 51, 31, 52, 53 }, 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, double, single, single, single, double, 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 }, { 75221, 10, -4 }, { 6001, 10, -3 }, { 69473, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 78327, 10, -4 }, { 8577, 10, -3 }, { 76265, 10, -4 }, { 81899, 10, -4 }, { 78792, 10, -4 }, { 85471, 10, -4 }, { 69007, 10, -4 }, { 72579, 10, -4 }, { 82364, 10, -4 }, { 69473, 10, -4 }, { 65901, 10, -4 }, { 95256, 10, -4 }, { 6001, 10, -3 }, { 75309, 10, -4 }, { 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 }, { 83521, 10, -4 }, { 90649, 10, -4 }, { 8869, 10, -3 }, { 77139, 10, -4 }, { 70068, 10, -4 }, { 69154, 10, -4 }, { 64867, 10, -4 }, { 86505, 10, -4 }, { 59834, 10, -4 }, { 96534, 10, -4 }, { 101323, 10, -4 }, { 93977, 10, -4 }, { 81509, 10, -4 }, { 5135, 10, -3 }, { 5672, 10, -3 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 3732, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 2, 10, 0 } }, y { { 3923, 10, -3 }, { -43901, 10, -4 }, { 4461, 10, -3 }, { -3901, 10, -4 }, { -16948, 10, -4 }, { -28901, 10, -4 }, { -13901, 10, -4 }, { 54116, 10, -4 }, { 60794, 10, -4 }, { 63901, 10, -4 }, { 37167, 10, -4 }, { 27662, 10, -4 }, { 20219, 10, -4 }, { 256, 10, -2 }, { 8652, 10, -4 }, { 10714, 10, -4 }, { -853, 10, -4 }, { 16095, 10, -4 }, { 22281, 10, -4 }, { -13901, 10, -4 }, { -8901, 10, -4 }, { -18901, 10, -4 }, { 1099, 10, -4 }, { -33901, 10, -4 }, { -3901, 10, -4 }, { -43901, 10, -4 }, { -48901, 10, -4 }, { -48901, 10, -4 }, { -58901, 10, -4 }, { -58901, 10, -4 }, { -63901, 10, -4 }, { 5073, 10, -3 }, { 56969, 10, -4 }, { 66263, 10, -4 }, { 70039, 10, -4 }, { 63695, 10, -4 }, { 43332, 10, -4 }, { 30215, 10, -4 }, { 6099, 10, -4 }, { 14816, 10, -4 }, { 16215, 10, -4 }, { 2356, 10, -3 }, { 28348, 10, -4 }, { -8901, 10, -4 }, { 7299, 10, -4 }, { -32001, 10, -4 }, { -28075, 10, -4 }, { -34977, 10, -4 }, { -801, 10, -4 }, { -45801, 10, -4 }, { -62001, 10, -4 }, { -62001, 10, -4 }, { -70101, 10, -4 }, { -47001, 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 { 4, 4, 4, 5, 5, 7, 7, 12, 12, 13, 14, 15, 15, 17, 20, 23, 26, 26, 27, 28, 29, 30 }, aid2 { 17, 20, 23, 20, 21, 22, 25, 13, 14, 16, 18, 16, 18, 21, 22, 25, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 629, 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 8000000000005801F400001E00100800000C2CC19F043FB69FCC1A00A8033777740082802D3532 A009D8A13E7CD8886EF2C29D139471086ED613C8D9A798C8E08EC0000200001800008000040000 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 "N-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 "N-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 "N-cyclopropyl-4-[8-[(2-hydroxyphenyl)methylamino]im idazo[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 "N-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 "N-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 "N-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/c1-15-12-16(6-9-19(15)24(31)28-18-7-8- 18)20-14-27-23-22(25-10-11-29(20)23)26-13-17-4-2-3-5-21(17)30/h2-6,9-12,14,18, 30H,7-8,13H2,1H3,(H,25,26)(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UVMLNCCRTZYYJB-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(=C1)C2=CN=C3N2C=CN=C3NCC4=CC=CC=C4O)C(=O)NC5CC5" }, { 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(=C1)C2=CN=C3N2C=CN=C3NCC4=CC=CC=C4O)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 "2021.05.07" }, value fval { 916, 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 "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 } } }