PC-Compounds ::= { { id { id cid 12932 }, 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 }, element { s, s, s, p, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 5, 6, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 7, 8, 9, 14, 4, 11, 4, 5, 6, 12, 13, 10, 30, 11, 24, 25, 26, 27, 15, 16, 28, 17, 18, 29, 19, 20, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 21, 43, 22, 44, 23, 45, 23, 46, 47 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 3, 10, 0 }, { 4732, 10, -3 }, { 3732, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 5732, 10, -3 }, { 4, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 6232, 10, -3 }, { 3, 10, 0 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 7232, 10, -3 }, { 5732, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 3654, 10, -3 }, { 32554, 10, -4 }, { 55981, 10, -4 }, { 5612, 10, -3 }, { 24631, 10, -4 }, { 62181, 10, -4 }, { 55981, 10, -4 }, { 49781, 10, -4 }, { 61541, 10, -4 }, { 7001, 10, -3 }, { 67741, 10, -4 }, { 7232, 10, -3 }, { 7852, 10, -3 }, { 7232, 10, -3 }, { 51951, 10, -4 }, { 5422, 10, -3 }, { 6269, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 3, 10, 0 } }, y { { -175, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { 1384, 10, -3 }, { -275, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 1384, 10, -3 }, { 5179, 10, -4 }, { -325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { 313, 10, -2 }, { 1384, 10, -3 }, { -44, 10, -2 }, { 475, 10, -2 }, { 537, 10, -2 }, { 475, 10, -2 }, { 27131, 10, -4 }, { 294, 10, -2 }, { 37869, 10, -4 }, { 764, 10, -3 }, { 1384, 10, -3 }, { 2004, 10, -3 }, { 8279, 10, -4 }, { -19, 10, -3 }, { 2079, 10, -4 }, { -294, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 19, 20, 21, 22 }, aid2 { 19, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 471, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07238026000000000000000000000000000000000003000 00000000000000010000001E04104020000814E5D006B201804001128000204200704200102000 000888980000880820228011108020002090000888070000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-diisopropoxyphosphinothioylsulfanylethyl)benzenesulfo namide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-[di(propan-2-yloxy)phosphinothioylthio]ethyl]benzenes ulfonamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl ]benzenesulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzen esulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzen esulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-(diisopropoxythiophosphorylthio)ethyl]benzenesulfonam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10- 15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RRNIZKPFKNDSRS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.06050877" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H24NO4PS3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 13, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.06050877" } }, count { heavy-atom 23, 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 } } }