PC-Compounds ::= { { id { id cid 53118892 }, 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 }, element { s, s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29 }, aid2 { 3, 4, 8, 18, 18, 23, 17, 26, 29, 27, 29, 14, 15, 17, 19, 43, 11, 12, 13, 30, 14, 31, 32, 15, 33, 34, 16, 17, 35, 36, 37, 38, 39, 40, 41, 42, 20, 21, 44, 45, 22, 46, 24, 25, 23, 47, 48, 26, 49, 28, 50, 27, 28, 51, 52, 53 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 10, top 16, bottom 17, below 35, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 44487, 10, -4 }, { 34782, 10, -4 }, { 39487, 10, -4 }, { 49487, 10, -4 }, { 87788, 10, -4 }, { 140552, 10, -4 }, { 140552, 10, -4 }, { 53147, 10, -4 }, { 96448, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 87788, 10, -4 }, { 35827, 10, -4 }, { 105109, 10, -4 }, { 26691, 10, -4 }, { 113769, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 122429, 10, -4 }, { 113769, 10, -4 }, { 13109, 10, -3 }, { 13109, 10, -3 }, { 122429, 10, -4 }, { 146388, 10, -4 }, { 70468, 10, -4 }, { 57822, 10, -4 }, { 65793, 10, -4 }, { 76574, 10, -4 }, { 72588, 10, -4 }, { 84497, 10, -4 }, { 47042, 10, -4 }, { 51027, 10, -4 }, { 65793, 10, -4 }, { 57822, 10, -4 }, { 72928, 10, -4 }, { 79128, 10, -4 }, { 85328, 10, -4 }, { 96448, 10, -4 }, { 109094, 10, -4 }, { 101124, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 }, { 122429, 10, -4 }, { 1084, 10, -2 }, { 122429, 10, -4 }, { 150997, 10, -4 }, { 150997, 10, -4 } }, y { { 8988, 10, -4 }, { 23933, 10, -4 }, { 328, 10, -4 }, { 17648, 10, -4 }, { 3988, 10, -4 }, { -7965, 10, -4 }, { -24059, 10, -4 }, { 3988, 10, -4 }, { -11012, 10, -4 }, { -6012, 10, -4 }, { -11012, 10, -4 }, { 3988, 10, -4 }, { -11012, 10, -4 }, { -6012, 10, -4 }, { 8988, 10, -4 }, { -21012, 10, -4 }, { -6012, 10, -4 }, { 13988, 10, -4 }, { -6012, 10, -4 }, { 992, 10, -3 }, { -11012, 10, -4 }, { 17352, 10, -4 }, { 26012, 10, -4 }, { -6012, 10, -4 }, { -21012, 10, -4 }, { -11012, 10, -4 }, { -21012, 10, -4 }, { -26012, 10, -4 }, { -16012, 10, -4 }, { -12212, 10, -4 }, { -15762, 10, -4 }, { -15762, 10, -4 }, { 2911, 10, -4 }, { 9814, 10, -4 }, { -14112, 10, -4 }, { -4936, 10, -4 }, { -11838, 10, -4 }, { 13737, 10, -4 }, { 13737, 10, -4 }, { -21012, 10, -4 }, { -27212, 10, -4 }, { -21012, 10, -4 }, { -17212, 10, -4 }, { -1263, 10, -4 }, { -1263, 10, -4 }, { 3856, 10, -4 }, { 16704, 10, -4 }, { 31676, 10, -4 }, { 188, 10, -4 }, { -24112, 10, -4 }, { -32212, 10, -4 }, { -20159, 10, -4 }, { -11865, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 13, 18, 20, 21, 21, 22, 24, 25, 26, 27 }, aid2 { 18, 23, 16, 20, 22, 24, 25, 23, 26, 28, 27, 28 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 675, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 6 }, { 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 "2021.05.07" }, value binary '00000371E07B38006000000000000000000000000001224000003C40 0000000000004801C000001E04104000000D04C5D807B20F82C0040A8C0221521070C309902028 104888990E8C881D2632A4B11BA4302A64D611AEA807B8D1120EA0000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-thienylsulfonyl)-4- piperidyl]propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-2-(1-thiophen-2-ylsulfonyl- 4-piperidinyl)propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-2-(1-thiophen-2-ylsu lfonylpiperidin-4-yl)propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-2-(1-thiophen-2-ylsulfonylp iperidin-4-yl)propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-2-(1-thiophen-2-ylsulfonylp iperidin-4-yl)propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-piperonyl-2-[1-(2-thienylsulfonyl)-4-piperidyl]propionam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H24N2O5S2/c1-14(20(23)21-12-15-4-5-17-18(11-15 )27-13-26-17)16-6-8-22(9-7-16)29(24,25)19-3-2-10-28-19/h2-5,10-11,14,16H,6-9,1 2-13H2,1H3,(H,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ATJUFADLVXABKG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.11266422" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H24N2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=O)NCC3=CC4=C(C=C3)OCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=O)NCC3=CC4=C(C=C3)OCO4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 122, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.11266422" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }