PC-Compounds ::= { { id { id cid 104746 }, 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 { cl, cl, s, s, p, o, o, o, o, o, n, n, 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, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 8, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 19, 20, 13, 18, 8, 9, 10, 21, 6, 7, 11, 12, 15, 40, 13, 25, 16, 17, 14, 22, 15, 23, 24, 26, 27, 19, 28, 29, 20, 30, 31, 21, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 22, parity any, 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 { { 55981, 10, -4 }, { 25981, 10, -4 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 60981, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 4732, 10, -3 }, { 50981, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 40981, 10, -4 }, { 3866, 10, -3 }, { 50981, 10, -4 }, { 35981, 10, -4 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 59966, 10, -4 }, { 51996, 10, -4 }, { 41951, 10, -4 }, { 70747, 10, -4 }, { 66762, 10, -4 }, { 6073, 10, -3 }, { 6073, 10, -3 }, { 42057, 10, -4 }, { 35155, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 46231, 10, -4 }, { 46231, 10, -4 }, { 34904, 10, -4 }, { 41807, 10, -4 }, { 23894, 10, -4 }, { 2788, 10, -3 }, { 24631, 10, -4 } }, y { { -4637, 10, -3 }, { -2905, 10, -3 }, { 8271, 10, -4 }, { 3327, 10, -3 }, { -1173, 10, -3 }, { -6729, 10, -4 }, { -2039, 10, -3 }, { 4327, 10, -3 }, { 3327, 10, -3 }, { 3327, 10, -3 }, { -6729, 10, -4 }, { -2039, 10, -3 }, { 3271, 10, -4 }, { 8271, 10, -4 }, { 3271, 10, -4 }, { -2905, 10, -3 }, { -2039, 10, -3 }, { 1827, 10, -3 }, { -3771, 10, -3 }, { -2905, 10, -3 }, { 2327, 10, -3 }, { 9471, 10, -4 }, { 1302, 10, -3 }, { 1302, 10, -3 }, { -9829, 10, -4 }, { 2194, 10, -4 }, { 9097, 10, -4 }, { -33035, 10, -4 }, { -25065, 10, -4 }, { -14284, 10, -4 }, { -18269, 10, -4 }, { 17194, 10, -4 }, { 24097, 10, -4 }, { -33725, 10, -4 }, { -41696, 10, -4 }, { -35156, 10, -4 }, { -3117, 10, -3 }, { 24347, 10, -4 }, { 17444, 10, -4 }, { 4637, 10, -3 } }, style { annotation { wavy, wavy }, aid1 { 5, 13 }, aid2 { 12, 3 } } } } } }, 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 { 456, 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 8 }, { 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 2 }, { 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 9 }, { 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 '00000371E07338026600000000000000000000000000000000002C00 00000000000000000000001E06108820000803E5C04680000240019A0040000000F04000004000 10000080080000000000200000400000021000A000000000000000000000000000000000000000 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 "2-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaph osphinan-4-yl]sulfanyl]ethanesulfonic acid" }, { 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 "2-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaph osphorinan-4-yl]thio]ethanesulfonic acid" }, { 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 "2-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5< /SUP>-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonic acid" }, { 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 "2-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaph osphinan-4-yl]sulfanyl]ethanesulfonic acid" }, { 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 "2-[[2-[bis(2-chloroethyl)amino]-2-oxidanylidene-1,3,2lambd a5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonic acid" }, { 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 "2-[[2-[bis(2-chloroethyl)amino]-2-keto-1,3,2lambda5-oxazap hosphorinan-4-yl]thio]ethanesulfonic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6- 18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PBUUPFTVAPUWDE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 4, 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 "399.9850064" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C9H19Cl2N2O5PS2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COP(=O)(NC1SCCS(=O)(=O)O)N(CCCl)CCCl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COP(=O)(NC1SCCS(=O)(=O)O)N(CCCl)CCCl" }, { 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 "399.9850064" } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }