PC-Compounds ::= { { id { id cid 67248277 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 2, 3, 5, 15, 14, 8, 12, 14, 22, 42, 29, 31, 10, 13, 32, 11, 12, 14, 33, 11, 34, 35, 36, 37, 38, 39, 16, 17, 20, 21, 18, 40, 19, 41, 23, 43, 23, 44, 24, 45, 25, 46, 26, 47, 48, 49, 27, 50, 27, 51, 28, 29, 52, 30, 53, 54, 31, 55, 56 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 9, above 11, top 12, bottom 14, below 33, 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 }, conformers { { x { { 54641, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 68671, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 66592, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 14631, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 } }, y { { -225, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 475, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { 75, 10, -2 }, { -325, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { 225, 10, -2 }, { -225, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { 325, 10, -2 }, { -525, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { 475, 10, -2 }, { 525, 10, -2 }, { -137, 10, -2 }, { -6, 10, -2 }, { 8326, 10, -4 }, { 1423, 10, -4 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -13326, 10, -4 }, { -6423, 10, -4 }, { -256, 10, -2 }, { -13, 10, -2 }, { 206, 10, -2 }, { -337, 10, -2 }, { -94, 10, -2 }, { -344, 10, -2 }, { -344, 10, -2 }, { 16674, 10, -4 }, { 23577, 10, -4 }, { -256, 10, -2 }, { -506, 10, -2 }, { -506, 10, -2 }, { -587, 10, -2 }, { 344, 10, -2 }, { 344, 10, -2 }, { 506, 10, -2 }, { 587, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 13, 13, 15, 15, 16, 17, 18, 19, 20, 21, 24, 25, 26, 26, 28, 30 }, aid2 { 29, 31, 13, 14, 16, 17, 20, 21, 18, 19, 23, 23, 24, 25, 27, 27, 28, 29, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 681, 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 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 '00000371E07B30004000000000000000000000000000000000003C78 8100000000000001D000001E04104000000D28C1DA043C8192C81002A80231775470C280303102 2008D8B93864980820FAC0D191842008609600C8C8071889C09E00000000000000000000000000 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)-6-phenyl-N-(3-pyridylmethyl)piperidine -3-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)-6-phenyl-N-(3-pyridinylmethyl)-3-piper idinecarboxamide" }, { 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)-6-phenyl-N-(pyridin-3-ylmethyl) piperidine-3-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)-6-phenyl-N-(pyridin-3-ylmethyl)piperid ine-3-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 "6-phenyl-1-(phenylsulfonyl)-N-(pyridin-3-ylmethyl)piperidi ne-3-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-6-phenyl-N-(3-pyridylmethyl)nipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H25N3O3S/c28-24(26-17-19-8-7-15-25-16-19)21-13 -14-23(20-9-3-1-4-10-20)27(18-21)31(29,30)22-11-5-2-6-12-22/h1-12,15-16,21,23H ,13-14,17-18H2,(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PXUIOCFANSSSBN-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 { 28, 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 "435.16166284" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "435.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(N(CC1C(=O)NCC2=CN=CC=C2)S(=O)(=O)C3=CC=CC=C3)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 "C1CC(N(CC1C(=O)NCC2=CN=CC=C2)S(=O)(=O)C3=CC=CC=C3)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 { 878, 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 "435.16166284" } }, count { heavy-atom 31, 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 } } }