PC-Compounds ::= { { id { id cid 60575440 }, 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, 56, 57, 58, 59, 60, 61, 62 }, element { s, o, o, o, n, n, n, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 2, 3, 5, 20, 17, 8, 11, 13, 14, 18, 17, 22, 53, 9, 17, 32, 10, 33, 34, 12, 35, 36, 12, 37, 38, 39, 40, 15, 41, 42, 16, 43, 44, 16, 45, 46, 47, 48, 19, 49, 50, 21, 51, 52, 23, 24, 25, 26, 27, 28, 29, 54, 30, 55, 27, 56, 28, 57, 58, 59, 31, 60, 31, 61, 62 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 17, below 32, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 113769, 10, -4 }, { 123769, 10, -4 }, { 103769, 10, -4 }, { 96448, 10, -4 }, { 113769, 10, -4 }, { 35827, 10, -4 }, { 87788, 10, -4 }, { 105109, 10, -4 }, { 105109, 10, -4 }, { 113769, 10, -4 }, { 122429, 10, -4 }, { 122429, 10, -4 }, { 26691, 10, -4 }, { 34782, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 96448, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 113769, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 105109, 10, -4 }, { 122429, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 105109, 10, -4 }, { 122429, 10, -4 }, { 113769, 10, -4 }, { 105109, 10, -4 }, { 102988, 10, -4 }, { 99003, 10, -4 }, { 117754, 10, -4 }, { 109784, 10, -4 }, { 12455, 10, -3 }, { 128535, 10, -4 }, { 128535, 10, -4 }, { 12455, 10, -3 }, { 29791, 10, -4 }, { 21675, 10, -4 }, { 3543, 10, -3 }, { 40982, 10, -4 }, { 15851, 10, -4 }, { 14984, 10, -4 }, { 19336, 10, -4 }, { 26916, 10, -4 }, { 48472, 10, -4 }, { 40502, 10, -4 }, { 49162, 10, -4 }, { 57133, 10, -4 }, { 87788, 10, -4 }, { 99739, 10, -4 }, { 127799, 10, -4 }, { 56438, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 84497, 10, -4 }, { 99739, 10, -4 }, { 127799, 10, -4 }, { 113769, 10, -4 } }, y { { -0, 10, 0 }, { -0, 10, 0 }, { -0, 10, 0 }, { -0, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { -933, 10, -4 }, { -14945, 10, -4 }, { -8364, 10, -4 }, { -17024, 10, -4 }, { 1, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -0, 10, 0 }, { 1, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 15, 10, -1 }, { -0, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { 88, 10, -2 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { 3475, 10, -3 }, { 3475, 10, -3 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { 23923, 10, -4 }, { 30826, 10, -4 }, { 4437, 10, -4 }, { 2712, 10, -4 }, { -21111, 10, -4 }, { -14945, 10, -4 }, { -3757, 10, -4 }, { -12008, 10, -4 }, { -19546, 10, -4 }, { -22921, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 212, 10, -2 }, { -119, 10, -2 }, { -119, 10, -2 }, { 131, 10, -2 }, { -112, 10, -2 }, { 212, 10, -2 }, { -31, 10, -2 }, { -281, 10, -2 }, { -281, 10, -2 }, { -362, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 29, 30 }, aid2 { 17, 23, 24, 25, 26, 27, 28, 29, 30, 27, 28, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 673, 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 5 }, { 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 7 }, { 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 '00000371E07B30004000000000000000000000000001600000003C60 80000000000000014000001E04104000000C28C1D80430C183C00002880225525070C200102102 00088819886488086032C091B1942008609400C8C8071888800E08000000000000001000000000 000000000000000000'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 "1-(benzenesulfonyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pi peridine-2-carboxamide" }, { 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 "1-(benzenesulfonyl)-N-[4-[2-(1-pyrrolidinyl)ethyl]phenyl]- 2-piperidinecarboxamide" }, { 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 "1-(benzenesulfonyl)-N-[4-(2-pyrrolidin-1-ylethyl)ph enyl]piperidine-2-carboxamide" }, { 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 "1-(benzenesulfonyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pi peridine-2-carboxamide" }, { 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 "1-(phenylsulfonyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]pip eridine-2-carboxamide" }, { 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 "1-besyl-N-[4-(2-pyrrolidinoethyl)phenyl]pipecolinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H31N3O3S/c28-24(25-21-13-11-20(12-14-21)15-19- 26-16-6-7-17-26)23-10-4-5-18-27(23)31(29,30)22-8-2-1-3-9-22/h1-3,8-9,11-14,23H ,4-7,10,15-19H2,(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JHCOCXMPMOKHSO-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 { 36, 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 "441.20861303" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H31N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C(C1)C(=O)NC2=CC=C(C=C2)CCN3CCCC3)S(=O)(=O)C4=CC=CC= C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C(C1)C(=O)NC2=CC=C(C=C2)CCN3CCCC3)S(=O)(=O)C4=CC=CC= C4" }, { 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 { 781, 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 "441.20861303" } }, count { heavy-atom 31, 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 } } }