PC-Compound ::= { id { id cid 225109 }, 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 }, element { s, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 10, 17, 4, 6, 20, 4, 5, 8, 7, 9, 11, 10, 18, 19, 12, 21, 13, 22, 12, 23, 15, 14, 24, 25, 14, 26, 27, 16, 28, 17, 29, 30 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 2809, 10, -3 }, { 5435, 10, -3 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 5435, 10, -3 }, { 2809, 10, -3 }, { 63411, 10, -4 }, { 63411, 10, -4 }, { 3618, 10, -3 }, { 3309, 10, -3 }, { 2309, 10, -3 }, { 2597, 10, -3 }, { 21984, 10, -4 }, { 4212, 10, -3 }, { 22721, 10, -4 }, { 54278, 10, -4 }, { 3675, 10, -3 }, { 54278, 10, -4 }, { 22721, 10, -4 }, { 68768, 10, -4 }, { 68768, 10, -4 }, { 42077, 10, -4 }, { 36734, 10, -4 }, { 19446, 10, -4 } }, y { { -20857, 10, -4 }, { 21, 10, -4 }, { 15021, 10, -4 }, { 10021, 10, -4 }, { 25021, 10, -4 }, { -4979, 10, -4 }, { 15021, 10, -4 }, { 9674, 10, -4 }, { 30021, 10, -4 }, { -14979, 10, -4 }, { 30368, 10, -4 }, { 25021, 10, -4 }, { 14813, 10, -4 }, { 25229, 10, -4 }, { -20857, 10, -4 }, { -30368, 10, -4 }, { -30368, 10, -4 }, { 847, 10, -4 }, { -6056, 10, -4 }, { -3079, 10, -4 }, { 11921, 10, -4 }, { 3475, 10, -4 }, { 36221, 10, -4 }, { 36567, 10, -4 }, { 28121, 10, -4 }, { 11692, 10, -4 }, { 2835, 10, -3 }, { -18941, 10, -4 }, { -35383, 10, -4 }, { -35383, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 3, 4, 5, 5, 7, 8, 9, 10, 11, 13, 15, 16 }, aid2 { 10, 17, 4, 5, 8, 7, 9, 11, 12, 13, 12, 15, 14, 14, 16, 17 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 243, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C0720000400000000000000000000000000120000000306000 000000000000C1D400001C04100000000C08C55804B0C1C2C00008840224424000830080210A10 488898086488082022E09191842008609000E8C8071080800E8000004000120000000000800024 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-(2-thienylmethyl)naphthalen-1-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-(thiophen-2-ylmethyl)-1-naphthalenamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-(thiophen-2-ylmethyl)naphthalen-1-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-(thiophen-2-ylmethyl)naphthalen-1-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-naphthyl(2-thenyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C15H13NS/c1-2-8-14-12(5-1)6-3-9-15(14)16-11-13-7-4- 10-17-13/h1-10,16H,11H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "CNZLEPDJBNHTQV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 23907687, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C15H13NS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 23933542, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C2C(=C1)C=CC=C2NCC3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C2C(=C1)C=CC=C2NCC3=CC=CS3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 403, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 23907687, 10, -5 } } }, count { heavy-atom 17, 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 } }