PC-Compounds ::= { { id { id cid 38988460 }, 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 }, element { s, p, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 4, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 15, 19, 3, 4, 5, 6, 10, 13, 7, 21, 8, 9, 20, 22, 23, 24, 25, 26, 27, 12, 14, 12, 15, 17, 28, 18, 29, 30, 16, 31, 16, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 5, bottom 4, below 6, parity counterclockwise, 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, 41 }, conformers { { x { { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 30981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 25981, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 23291, 10, -4 }, { 25155, 10, -4 }, { 32057, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3135, 10, -3 }, { 22881, 10, -4 }, { 20611, 10, -4 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 } }, y { { -3, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { 2366, 10, -3 }, { 634, 10, -3 }, { 2, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 0, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { 2366, 10, -3 }, { -5, 10, -1 }, { -2, 10, 0 }, { -15, 10, -1 }, { -2, 10, 0 }, { 3232, 10, -3 }, { -35, 10, -1 }, { 269, 10, -2 }, { 169, 10, -2 }, { 29631, 10, -4 }, { 381, 10, -2 }, { 40369, 10, -4 }, { 40369, 10, -4 }, { 381, 10, -2 }, { 29631, 10, -4 }, { -19, 10, -2 }, { 2154, 10, -3 }, { 17554, 10, -4 }, { -19, 10, -2 }, { -181, 10, -2 }, { -14631, 10, -4 }, { -231, 10, -2 }, { -25369, 10, -4 }, { 3542, 10, -3 }, { 3769, 10, -3 }, { 2922, 10, -3 }, { -40369, 10, -4 }, { -381, 10, -2 }, { -29631, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 10, 10, 11, 11, 14, 15 }, aid2 { 4, 12, 14, 12, 15, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 314, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07230024000000000000000000000000000000000003000 00000000000000010000001E04108020000C2CE1D806B207804001188042204200800200002028 10088898060888082622A0111280300024D01108880780C0100E00800100000400000100020000 080000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[ethoxy-(3-methyl-4-methylsulfanyl-phenoxy)phosphoryl]pr opan-2-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[ethoxy-[3-methyl-4-(methylthio)phenoxy]phosphoryl]-2-pr opanamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phospho ryl]propan-2-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphoryl]pro pan-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[ethoxy-(3-methyl-4-methylsulfanyl-phenoxy)phosphoryl]pr opan-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[ethoxy-[3-methyl-4-(methylthio)phenoxy]phosphoryl]-isopro pyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13( 19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)/t18-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZCJPOPBZHLUFHF-SFHVURJKSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 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 "303.10580174" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H22NO3PS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "303.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCO[P@@](=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 729, 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 "303.10580174" } }, count { heavy-atom 19, 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 } } }