PC-Compounds ::= { { id { id cid 23200826 }, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, element { cl, s, o, o, n, n, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 2, 3, 4, 20, 7, 19, 8, 19, 9, 10, 27, 11, 12, 28, 13, 29, 30, 14, 31, 32, 15, 33, 34, 16, 35, 36, 17, 37, 38, 17, 39, 40, 18, 41, 42, 18, 43, 44, 45, 46, 47, 48, 22, 23, 24, 25, 26, 24, 49, 25, 50, 51, 52, 53, 54, 55 }, order { single, double, double, single, single, double, 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, single, single, single, single, double, single, double, single, single, single, single, double, single, single, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 80882, 10, -4 }, { 80882, 10, -4 }, { 90882, 10, -4 }, { 70882, 10, -4 }, { 14766, 10, -4 }, { 32087, 10, -4 }, { 14766, 10, -4 }, { 32087, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 40747, 10, -4 }, { 23426, 10, -4 }, { 6106, 10, -4 }, { 23426, 10, -4 }, { 40747, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 32087, 10, -4 }, { 23426, 10, -4 }, { 80882, 10, -4 }, { 80882, 10, -4 }, { 72222, 10, -4 }, { 89542, 10, -4 }, { 72222, 10, -4 }, { 89542, 10, -4 }, { 80882, 10, -4 }, { 20135, 10, -4 }, { 26717, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 29532, 10, -4 }, { 25547, 10, -4 }, { 42867, 10, -4 }, { 46853, 10, -4 }, { 1732, 10, -3 }, { 21306, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 25547, 10, -4 }, { 29532, 10, -4 }, { 46853, 10, -4 }, { 42867, 10, -4 }, { 21306, 10, -4 }, { 1732, 10, -3 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 36072, 10, -4 }, { 28101, 10, -4 }, { 66853, 10, -4 }, { 94912, 10, -4 }, { 66853, 10, -4 }, { 94912, 10, -4 }, { 74682, 10, -4 }, { 80882, 10, -4 }, { 87082, 10, -4 } }, y { { 6785, 10, -3 }, { 5785, 10, -3 }, { 5785, 10, -3 }, { 5785, 10, -3 }, { 3475, 10, -3 }, { 4475, 10, -3 }, { 2475, 10, -3 }, { 5475, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 5975, 10, -3 }, { 5975, 10, -3 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 4749, 10, -4 }, { 7475, 10, -3 }, { 3975, 10, -3 }, { 4785, 10, -3 }, { 27849, 10, -4 }, { 4285, 10, -3 }, { 4285, 10, -3 }, { 3285, 10, -3 }, { 3285, 10, -3 }, { 1785, 10, -3 }, { 27849, 10, -4 }, { 5165, 10, -3 }, { 25576, 10, -4 }, { 18673, 10, -4 }, { 18673, 10, -4 }, { 25576, 10, -4 }, { 53923, 10, -4 }, { 60826, 10, -4 }, { 60826, 10, -4 }, { 53923, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 68673, 10, -4 }, { 75576, 10, -4 }, { 75576, 10, -4 }, { 68673, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 79499, 10, -4 }, { 79499, 10, -4 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 1785, 10, -3 }, { 1165, 10, -3 }, { 1785, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 20, 21, 21, 22, 23 }, aid2 { 22, 23, 24, 25, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 0 }, { 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 { 411, 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 4 }, { 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 0 }, { 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 3 }, { 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 '00000371E07B30004400000000000000000000000000000000003060 C0000000000000010000001C04000000000C28C15804330182000002A002204224704200002000 000888180000880820228091108020002080000888071080000E10000000000000002000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H22N2.C7H7ClO2S/c1-3-7-12(8-4-1)14-11-15-13-9- 5-2-6-10-13;1-6-2-4-7(5-3-6)11(8,9)10/h12-13H,1-10H2;2-5H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NRFSFYCMYDRQHQ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "396.1638270" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H29ClN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)Cl.C1CCC(CC1)N=C=NC2CCCCC2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)Cl.C1CCC(CC1)N=C=NC2CCCCC2" }, { 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 { 672, 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 "396.1638270" } }, count { heavy-atom 26, 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 2, tautomers -1 } } }