PC-Compound ::= { id { id cid 49789705 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34, 34 }, aid2 { 32, 33, 8, 9, 12, 10, 11, 13, 20, 21, 22, 21, 26, 24, 32, 53, 11, 35, 36, 10, 37, 38, 41, 42, 39, 40, 14, 15, 43, 44, 45, 18, 46, 19, 47, 17, 18, 19, 20, 23, 48, 49, 50, 24, 25, 26, 24, 51, 27, 28, 52, 29, 54, 30, 55, 31, 56, 31, 57, 33, 58, 34, 59, 60, 61 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 80622, 10, -4 }, { 113153, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 107404, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 107404, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 110511, 10, -4 }, { 113241, 10, -4 }, { 120296, 10, -4 }, { 103833, 10, -4 }, { 123403, 10, -4 }, { 106939, 10, -4 }, { 116724, 10, -4 }, { 80622, 10, -4 }, { 119831, 10, -4 }, { 129616, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 119441, 10, -4 }, { 94651, 10, -4 }, { 124437, 10, -4 }, { 97766, 10, -4 }, { 12947, 10, -3 }, { 102799, 10, -4 }, { 75252, 10, -4 }, { 130895, 10, -4 }, { 135683, 10, -4 }, { 128337, 10, -4 } }, y { { -44256, 10, -4 }, { 44256, 10, -4 }, { 15744, 10, -4 }, { 25744, 10, -4 }, { -4256, 10, -4 }, { -17303, 10, -4 }, { -29256, 10, -4 }, { 25744, 10, -4 }, { 10744, 10, -4 }, { 15744, 10, -4 }, { 30744, 10, -4 }, { 10744, 10, -4 }, { 30744, 10, -4 }, { 744, 10, -4 }, { 15744, 10, -4 }, { 744, 10, -4 }, { -4256, 10, -4 }, { -4256, 10, -4 }, { 10744, 10, -4 }, { 744, 10, -4 }, { -14256, 10, -4 }, { -1208, 10, -4 }, { -14256, 10, -4 }, { -19256, 10, -4 }, { 8297, 10, -4 }, { -9256, 10, -4 }, { 10359, 10, -4 }, { 1574, 10, -3 }, { 19864, 10, -4 }, { 25245, 10, -4 }, { 27307, 10, -4 }, { -34256, 10, -4 }, { 36813, 10, -4 }, { 38875, 10, -4 }, { 24668, 10, -4 }, { 3157, 10, -3 }, { 5995, 10, -4 }, { 5995, 10, -4 }, { 35494, 10, -4 }, { 35494, 10, -4 }, { 16821, 10, -4 }, { 9918, 10, -4 }, { 36114, 10, -4 }, { 33844, 10, -4 }, { 25375, 10, -4 }, { -2356, 10, -4 }, { 21944, 10, -4 }, { -10456, 10, -4 }, { 13844, 10, -4 }, { 6944, 10, -4 }, { -17356, 10, -4 }, { -9256, 10, -4 }, { -32356, 10, -4 }, { 5744, 10, -4 }, { 14461, 10, -4 }, { 21143, 10, -4 }, { 2986, 10, -3 }, { -31156, 10, -4 }, { 32808, 10, -4 }, { 40153, 10, -4 }, { 44942, 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, 6, 6, 12, 12, 14, 15, 16, 16, 17, 17, 21, 22, 23, 25, 25, 27, 28, 29, 30 }, aid2 { 20, 21, 22, 21, 26, 14, 15, 18, 19, 18, 19, 20, 23, 24, 26, 24, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 695, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BB0000000000000000000000000000001600000003C7881 00000000005801F400001E00100000000C0CC19F063FF09FCC1800A803B677F40082802D3512A0 09D8A13874D88868F2C09D91942108689402C8C9A71888C08EC800000000000000900000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-(4-acetylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]im idazo[1,2-a]pyridin-8-yl]formamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-(4-acetylphenyl)-6-[4-(4-methyl-1-piperazinyl)phenyl]-8 -imidazo[1,2-a]pyridinyl]formamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-(4-acetylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]im idazo[1,2-a]pyridin-8-yl]formamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-(4-ethanoylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl] imidazo[1,2-a]pyridin-8-yl]methanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-(4-acetylphenyl)-6-[4-(4-methylpiperazino)phenyl]imidaz o[1,2-a]pyridin-8-yl]formamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C27H27N5O2/c1-19(34)20-3-5-22(6-4-20)26-16-28-27-25 (29-18-33)15-23(17-32(26)27)21-7-9-24(10-8-21)31-13-11-30(2)12-14-31/h3-10,15- 18H,11-14H2,1-2H3,(H,29,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "CAEPNUYIVQPENM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 453216475, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C27H27N5O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 45353558, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(=O)C1=CC=C(C=C1)C2=CN=C3N2C=C(C=C3NC=O)C4=CC=C(C=C4)N5CCN (CC5)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(=O)C1=CC=C(C=C1)C2=CN=C3N2C=C(C=C3NC=O)C4=CC=C(C=C4)N5CCN (CC5)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 7, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 453216475, 10, -6 } } }, count { heavy-atom 34, 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 4 } }