PC-Compounds ::= { { id { id cid 56419921 }, 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, s, s, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 3, 3, 6, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 31, 31 }, aid2 { 4, 5, 9, 18, 18, 25, 7, 8, 11, 26, 17, 15, 16, 17, 19, 41, 29, 51, 13, 14, 17, 32, 15, 33, 34, 16, 35, 36, 37, 38, 39, 40, 20, 21, 22, 23, 42, 27, 43, 28, 44, 25, 45, 26, 27, 28, 46, 47, 48, 49, 50, 30, 52, 53, 31, 54, 55, 56 }, order { double, double, single, single, single, single, 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, double, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 56 }, conformers { { x { { 3, 10, 0 }, { 3809, 10, -3 }, { 4732, 10, -3 }, { 2, 10, 0 }, { 4, 10, 0 }, { 2134, 10, -3 }, { 4232, 10, -3 }, { 5232, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 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 }, { 25, 10, -1 }, { 3866, 10, -3 }, { 35, 10, -1 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 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 }, { 21356, 10, -4 }, { 38644, 10, -4 }, { 3654, 10, -3 }, { 32554, 10, -4 }, { 24631, 10, -4 }, { 5269, 10, -3 }, { 6135, 10, -3 }, { 5386, 10, -3 }, { 49875, 10, -4 }, { 7001, 10, -3 }, { 7001, 10, -3 }, { 59272, 10, -4 } }, y { { -47306, 10, -4 }, { -63184, 10, -4 }, { 42694, 10, -4 }, { -47306, 10, -4 }, { -47306, 10, -4 }, { -2306, 10, -4 }, { 51354, 10, -4 }, { 34034, 10, -4 }, { -37306, 10, -4 }, { -2306, 10, -4 }, { 47694, 10, -4 }, { -17306, 10, -4 }, { -22306, 10, -4 }, { -22306, 10, -4 }, { -32306, 10, -4 }, { -32306, 10, -4 }, { -7306, 10, -4 }, { -57306, 10, -4 }, { 7694, 10, -4 }, { -63184, 10, -4 }, { 12694, 10, -4 }, { 12694, 10, -4 }, { -72694, 10, -4 }, { 27694, 10, -4 }, { -72694, 10, -4 }, { 37694, 10, -4 }, { 22694, 10, -4 }, { 22694, 10, -4 }, { 57694, 10, -4 }, { 62694, 10, -4 }, { 72694, 10, -4 }, { -14206, 10, -4 }, { -1648, 10, -3 }, { -23382, 10, -4 }, { -23382, 10, -4 }, { -1648, 10, -3 }, { -31229, 10, -4 }, { -38132, 10, -4 }, { -38132, 10, -4 }, { -31229, 10, -4 }, { -5406, 10, -4 }, { -61268, 10, -4 }, { 9594, 10, -4 }, { 9594, 10, -4 }, { -7771, 10, -3 }, { -7771, 10, -3 }, { 4352, 10, -3 }, { 36618, 10, -4 }, { 25794, 10, -4 }, { 25794, 10, -4 }, { 44594, 10, -4 }, { 6352, 10, -3 }, { 56618, 10, -4 }, { 59594, 10, -4 }, { 75794, 10, -4 }, { 75794, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 18, 19, 19, 20, 21, 22, 23, 24, 24 }, aid2 { 18, 25, 20, 21, 22, 23, 27, 28, 25, 27, 28 } } } } } }, 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 { 819, 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 8 }, { 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 2 }, { 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 9 }, { 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 '00000371E07B38006000000000000000000000000001200000003C40 0000000000000001C000001E04104000000D08C5D804B0C182C0000A8C0225525070C30190210A 10488899086488082032E09191842008609400E8C8071480000E08000000000000001000000000 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-(allylsulfamoylmethyl)phenyl]-1-(2-thienylsulfonyl)pi peridine-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-(prop-2-enylsulfamoylmethyl)phenyl]-1-thiophen-2-ylsu lfonyl-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-(prop-2-enylsulfamoylmethyl)phenyl]-1-thiophen -2-ylsulfonylpiperidine-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-(prop-2-enylsulfamoylmethyl)phenyl]-1-thiophen-2-ylsu lfonylpiperidine-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-(prop-2-enylsulfamoylmethyl)phenyl]-1-thiophen-2-ylsu lfonyl-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-(allylsulfamoylmethyl)phenyl]-1-(2-thienylsulfonyl)is onipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H25N3O5S3/c1-2-11-21-30(25,26)15-16-5-7-18(8-6 -16)22-20(24)17-9-12-23(13-10-17)31(27,28)19-4-3-14-29-19/h2-8,14,17,21H,1,9-1 3,15H2,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DMTFLAGRWKKMFD-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 { 2, 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 "483.09563443" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H25N3O5S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CCNS(=O)(=O)CC1=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 "C=CCNS(=O)(=O)CC1=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 { 158, 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 "483.09563443" } }, count { heavy-atom 31, 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 } } }