PC-Compound ::= { id { id cid 60835 }, 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 }, element { s, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 7, 18, 4, 8, 6, 19, 28, 5, 7, 22, 6, 23, 24, 25, 26, 11, 9, 12, 10, 13, 14, 16, 17, 27, 15, 29, 20, 30, 15, 31, 32, 21, 33, 18, 34, 35, 36, 37, 38, 21, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 7, below 22, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 46551, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 62731, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 59641, 10, -4 }, { 49641, 10, -4 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 54641, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 68628, 10, -4 }, { 2866, 10, -3 }, { 49272, 10, -4 }, { 80829, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 80829, 10, -4 }, { 63285, 10, -4 }, { 45997, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 95319, 10, -4 }, { 95319, 10, -4 } }, y { { -20857, 10, -4 }, { 21, 10, -4 }, { 21, 10, -4 }, { -4979, 10, -4 }, { 21, 10, -4 }, { -4979, 10, -4 }, { -14979, 10, -4 }, { 10021, 10, -4 }, { 15021, 10, -4 }, { 25021, 10, -4 }, { -20857, 10, -4 }, { 15021, 10, -4 }, { 9674, 10, -4 }, { 30021, 10, -4 }, { 25021, 10, -4 }, { 30368, 10, -4 }, { -30368, 10, -4 }, { -30368, 10, -4 }, { -4979, 10, -4 }, { 14813, 10, -4 }, { 25229, 10, -4 }, { 1221, 10, -4 }, { 477, 10, -3 }, { 477, 10, -3 }, { -9729, 10, -4 }, { -9729, 10, -4 }, { -18941, 10, -4 }, { 6221, 10, -4 }, { 11921, 10, -4 }, { 3475, 10, -4 }, { 36221, 10, -4 }, { 28121, 10, -4 }, { 36567, 10, -4 }, { -35383, 10, -4 }, { -35383, 10, -4 }, { 39, 10, -3 }, { -8079, 10, -4 }, { -10348, 10, -4 }, { 11692, 10, -4 }, { 2835, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 16, 17, 20 }, aid2 { 7, 18, 2, 11, 9, 12, 10, 13, 14, 16, 17, 15, 20, 15, 21, 18, 21 } } } } } }, 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 { 312, 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 3 }, { 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 6 }, { 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 '00000371E07A2000400000000000000000000000000120000000306000 000000000000C1D400001E04100000000C14E5D806B207C2C00408840220420000030880202810 4888980E08880C2622A4B11A863820A6D01128A80790C0B00E8000010000180000000002000030 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 "(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-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 "(3S)-N-methyl-3-(1-naphthalenyloxy)-3-thiophen-2-yl-1-propan amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-a mine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-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 "methyl-[(3S)-3-(1-naphthoxy)-3-(2-thienyl)propyl]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/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4 -7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "ZEUITGRIYCTCEM-KRWDZBQOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 43, 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 { 297118735, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C18H19NOS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 29741456, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32" }, { 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 { 495, 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 { 297118735, 10, -6 } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }