PC-Compounds ::= { { id { id cid 68051291 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, n, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 28, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36 }, aid2 { 14, 27, 35, 9, 10, 13, 11, 12, 14, 17, 22, 34, 23, 24, 57, 26, 35, 63, 22, 36, 11, 37, 38, 12, 39, 40, 41, 42, 43, 44, 15, 45, 46, 16, 47, 48, 49, 18, 19, 20, 30, 28, 50, 29, 51, 25, 32, 25, 26, 27, 23, 31, 28, 29, 52, 53, 54, 33, 55, 56, 31, 58, 59, 33, 60, 61, 36, 62, 64, 65, 66 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 63301, 10, -4 }, { 115542, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 124603, 10, -4 }, { 55931, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 115542, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 6987, 10, -3 }, { 124603, 10, -4 }, { 59982, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 97942, 10, -4 }, { 111496, 10, -4 }, { 119478, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 49272, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 7401, 10, -3 }, { 12996, 10, -3 }, { 130711, 10, -4 }, { 126693, 10, -4 }, { 56882, 10, -4 } }, y { { -27673, 10, -4 }, { 52673, 10, -4 }, { -37673, 10, -4 }, { -27673, 10, -4 }, { 37327, 10, -4 }, { 17327, 10, -4 }, { 37118, 10, -4 }, { 38998, 10, -4 }, { -27673, 10, -4 }, { -42673, 10, -4 }, { -22673, 10, -4 }, { -37673, 10, -4 }, { -42673, 10, -4 }, { -22673, 10, -4 }, { -52673, 10, -4 }, { -12673, 10, -4 }, { 32327, 10, -4 }, { -7673, 10, -4 }, { -7673, 10, -4 }, { 37327, 10, -4 }, { 37327, 10, -4 }, { 32327, 10, -4 }, { 22327, 10, -4 }, { 7327, 10, -4 }, { 32327, 10, -4 }, { 3198, 10, -3 }, { 47327, 10, -4 }, { 2327, 10, -4 }, { 2327, 10, -4 }, { 22327, 10, -4 }, { 17327, 10, -4 }, { 47327, 10, -4 }, { 52327, 10, -4 }, { 47045, 10, -4 }, { 47535, 10, -4 }, { 48075, 10, -4 }, { -21847, 10, -4 }, { -2875, 10, -3 }, { -47423, 10, -4 }, { -47423, 10, -4 }, { -17924, 10, -4 }, { -17924, 10, -4 }, { -43499, 10, -4 }, { -36597, 10, -4 }, { -36847, 10, -4 }, { -4375, 10, -3 }, { -52673, 10, -4 }, { -58873, 10, -4 }, { -52673, 10, -4 }, { -10773, 10, -4 }, { -10773, 10, -4 }, { 26127, 10, -4 }, { 27282, 10, -4 }, { 2719, 10, -3 }, { 5427, 10, -4 }, { 5427, 10, -4 }, { 20427, 10, -4 }, { 19227, 10, -4 }, { 11127, 10, -4 }, { 50427, 10, -4 }, { 58527, 10, -4 }, { 51659, 10, -4 }, { 33998, 10, -4 }, { 46474, 10, -4 }, { 53372, 10, -4 }, { 53445, 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 { 5, 5, 5, 8, 8, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 27, 30, 32, 34 }, aid2 { 17, 22, 34, 22, 36, 18, 19, 30, 28, 29, 25, 32, 25, 27, 23, 31, 28, 29, 33, 31, 33, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 738, 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 6 }, { 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 5 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C78 B1020000000058B1F400001E00100000000C0CC19F063FF69FCC1C00A8033777740082882D3532 A009D8A13E7CD98C6EF2C4BD9B9C31286ED613C8E9A798D9E39E28000200000800005000040000 100000000000000000'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 "[4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]p yridin-8-yl]amino]phenyl]-(4-ethylpiperazin-1-yl)methanone" }, { 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 "[4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)-8-imidazo[1,2- a]pyridinyl]amino]phenyl]-(4-ethyl-1-piperazinyl)methanone" }, { 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 "[4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[ 1,2-a]pyridin-8-yl]amino]phenyl]-(4-ethylpiperazin-1-yl)methanone" }, { 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 "[4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]p yridin-8-yl]amino]phenyl]-(4-ethylpiperazin-1-yl)methanone" }, { 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 "[4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]p yridin-8-yl]amino]phenyl]-(4-ethylpiperazin-1-yl)methanone" }, { 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 "[4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]p yridin-8-yl]amino]phenyl]-(4-ethylpiperazino)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H30N6O2/c1-2-32-13-15-33(16-14-32)28(35)20-3-6 -23(7-4-20)31-24-8-9-25(34-12-11-30-27(24)34)21-5-10-26-22(17-21)18-29-19-36-2 6/h3-12,17,29,31H,2,13-16,18-19H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QWSXSMQIHKORDJ-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 { 38, 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 "482.24302422" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H30N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "482.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCN(CC1)C(=O)C2=CC=C(C=C2)NC3=CC=C(N4C3=NC=C4)C5=CC6=C (C=C5)OCNC6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCN(CC1)C(=O)C2=CC=C(C=C2)NC3=CC=C(N4C3=NC=C4)C5=CC6=C (C=C5)OCNC6" }, { 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 { 741, 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 "482.24302422" } }, count { heavy-atom 36, 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 } } }