PC-Compound ::= { id { id cid 353924 }, 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 }, element { n, n, n, 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, 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 5, 8, 9, 3, 6, 15, 39, 5, 6, 7, 25, 26, 27, 10, 28, 29, 30, 31, 32, 33, 34, 35, 36, 11, 37, 12, 38, 13, 14, 17, 40, 18, 41, 19, 20, 17, 18, 21, 42, 43, 22, 44, 23, 45, 46, 47, 48, 24, 49, 24, 50, 51 }, order { 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, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 25, parity any, type tetrahedral }, planar { left 2, ltop -1, lbottom 3, right 6, rtop 4, rbottom 10, parity any, type planar }, planar { left 10, ltop 6, lbottom 37, right 11, rtop 12, rbottom 38, parity any, type planar } }, 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 }, conformers { { x { { 71962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 70662, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 3, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 0, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { 3, 10, 0 }, { -35, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { -45, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { 1925, 10, -3 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { 4631, 10, -4 }, { 69, 10, -2 }, { 15369, 10, -4 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 19631, 10, -4 }, { 219, 10, -2 }, { 30369, 10, -4 }, { -31, 10, -2 }, { -19, 10, -2 }, { 281, 10, -2 }, { -169, 10, -2 }, { -169, 10, -2 }, { -331, 10, -2 }, { -331, 10, -2 }, { 431, 10, -2 }, { 188, 10, -2 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 }, { 512, 10, -2 }, { 269, 10, -2 }, { 431, 10, -2 } }, style { annotation { crossed, wavy, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 4, 10, 12, 12, 13, 14, 15, 15, 16, 16, 19, 20, 22, 23 }, aid2 { 6, 25, 11, 13, 14, 17, 18, 19, 20, 17, 18, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 399, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B0000000000000000000000000000000000000000306000 000000000000014000001C00180000000D08C1180432C083620000A00324624000920400200200 18880038649808202280919184200060980008C8071080000E4000000000000000800000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[[1-[2-(dimethylamino)-1-methyl-ethyl]-3-(p-tolyl)prop-2-e nylidene]amino]aniline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[[5-(dimethylamino)-4-methyl-1-(4-methylphenyl)pent-1-en-3 -ylidene]amino]aniline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[[5-(dimethylamino)-4-methyl-1-(4-methylphenyl)pent-1-en-3 -ylidene]amino]aniline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[[5-(dimethylamino)-4-methyl-1-(4-methylphenyl)pent-1-en-3 -ylidene]amino]aniline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "dimethyl-[2-methyl-3-(phenylhydrazono)-5-(p-tolyl)pent-4-eny l]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C21H27N3/c1-17-10-12-19(13-11-17)14-15-21(18(2)16-2 4(3)4)23-22-20-8-6-5-7-9-20/h5-15,18,22H,16H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "GOOGVBACIRYQFW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 321220498, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C21H27N3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 32145918, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC=C(C=C1)C=CC(=NNC2=CC=CC=C2)C(C)CN(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC=C(C=C1)C=CC(=NNC2=CC=CC=C2)C(C)CN(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 276, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 321220498, 10, -6 } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } }