PC-Compounds ::= { { id { id cid 56499687 }, 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 { s, 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, 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, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 3, 4, 6, 15, 15, 23, 14, 12, 13, 14, 16, 38, 26, 27, 28, 10, 11, 14, 29, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 17, 18, 19, 21, 39, 24, 40, 25, 41, 22, 24, 25, 23, 44, 26, 42, 43, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, 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, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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 { { 3, 10, 0 }, { 3809, 10, -3 }, { 2, 10, 0 }, { 4, 10, 0 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2191, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 25, 10, -1 }, { 3866, 10, -3 }, { 35, 10, -1 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 35369, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 4403, 10, -3 }, { 16013, 10, -4 }, { 24631, 10, -4 }, { 5269, 10, -3 }, { 3654, 10, -3 }, { 32554, 10, -4 }, { 21356, 10, -4 }, { 38644, 10, -4 }, { 24631, 10, -4 }, { 5269, 10, -3 }, { 49441, 10, -4 }, { 53426, 10, -4 }, { 59081, 10, -4 }, { 6135, 10, -3 }, { 52881, 10, -4 }, { 4176, 10, -3 }, { 33291, 10, -4 }, { 3556, 10, -3 } }, y { { -39806, 10, -4 }, { -55684, 10, -4 }, { -39806, 10, -4 }, { -39806, 10, -4 }, { 5194, 10, -4 }, { -29806, 10, -4 }, { 5194, 10, -4 }, { 60194, 10, -4 }, { -9806, 10, -4 }, { -14806, 10, -4 }, { -14806, 10, -4 }, { -24806, 10, -4 }, { -24806, 10, -4 }, { 194, 10, -4 }, { -49806, 10, -4 }, { 15194, 10, -4 }, { -55684, 10, -4 }, { 20194, 10, -4 }, { 20194, 10, -4 }, { 35194, 10, -4 }, { -65194, 10, -4 }, { 45194, 10, -4 }, { -65194, 10, -4 }, { 30194, 10, -4 }, { 30194, 10, -4 }, { 50194, 10, -4 }, { 65194, 10, -4 }, { 65194, 10, -4 }, { -6706, 10, -4 }, { -898, 10, -3 }, { -15882, 10, -4 }, { -15882, 10, -4 }, { -898, 10, -3 }, { -23729, 10, -4 }, { -30632, 10, -4 }, { -30632, 10, -4 }, { -23729, 10, -4 }, { 2094, 10, -4 }, { -53768, 10, -4 }, { 17094, 10, -4 }, { 17094, 10, -4 }, { 5102, 10, -3 }, { 44118, 10, -4 }, { -7021, 10, -3 }, { -7021, 10, -3 }, { 33294, 10, -4 }, { 33294, 10, -4 }, { 44368, 10, -4 }, { 51271, 10, -4 }, { 59825, 10, -4 }, { 68294, 10, -4 }, { 70564, 10, -4 }, { 70564, 10, -4 }, { 68294, 10, -4 }, { 59825, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 15, 16, 16, 17, 18, 19, 20, 20, 21 }, aid2 { 15, 23, 17, 18, 19, 21, 24, 25, 24, 25, 23 } } } } } }, 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 { 605, 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 6 }, { 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 '00000371E07B30006000000000000000000000000001200000003C40 0000000000000001C000001E04104000000D08C5D804B2C183C0000A8C0225525070C30190210A 10488819086488082032E09191842008609400E8C8071480800E08000000000000001000000000 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 "N-[4-[2-(dimethylamino)ethyl]phenyl]-1-(2-thienylsulfonyl) piperidine-4-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 "N-[4-[2-(dimethylamino)ethyl]phenyl]-1-thiophen-2-ylsulfon yl-4-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 "N-[4-[2-(dimethylamino)ethyl]phenyl]-1-thiophen-2-y lsulfonylpiperidine-4-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 "N-[4-[2-(dimethylamino)ethyl]phenyl]-1-thiophen-2-ylsulfon ylpiperidine-4-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 "N-[4-[2-(dimethylamino)ethyl]phenyl]-1-thiophen-2-ylsulfon yl-piperidine-4-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 "N-[4-[2-(dimethylamino)ethyl]phenyl]-1-(2-thienylsulfonyl) isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H27N3O3S2/c1-22(2)12-9-16-5-7-18(8-6-16)21-20( 24)17-10-13-23(14-11-17)28(25,26)19-4-3-15-27-19/h3-8,15,17H,9-14H2,1-2H3,(H,2 1,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PRBRAUDSCQNSQN-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 { 27, 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 "421.14938408" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H27N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCC1=CC=C(C=C1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCC1=CC=C(C=C1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CS3" }, { 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 { 106, 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 "421.14938408" } }, count { heavy-atom 28, 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 1, tautomers -1 } } }