PC-Compounds ::= { { id { id cid 66921364 }, 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, 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 3, 4, 5, 14, 13, 11, 12, 8, 37, 38, 13, 15, 39, 9, 10, 13, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 16, 17, 21, 22, 18, 40, 19, 41, 20, 42, 20, 43, 26, 24, 44, 25, 45, 24, 25, 27, 46, 47, 48, 49, 50, 28, 51, 52, 53, 54, 55 }, 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, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 { { 33486, 10, -4 }, { 3675, 10, -3 }, { 23486, 10, -4 }, { 43486, 10, -4 }, { 33486, 10, -4 }, { 25826, 10, -4 }, { 48486, 10, -4 }, { 33486, 10, -4 }, { 42147, 10, -4 }, { 24826, 10, -4 }, { 42147, 10, -4 }, { 24826, 10, -4 }, { 38486, 10, -4 }, { 33486, 10, -4 }, { 53486, 10, -4 }, { 42147, 10, -4 }, { 24826, 10, -4 }, { 42147, 10, -4 }, { 24826, 10, -4 }, { 33486, 10, -4 }, { 63486, 10, -4 }, { 48486, 10, -4 }, { 63486, 10, -4 }, { 68486, 10, -4 }, { 53486, 10, -4 }, { 33486, 10, -4 }, { 68486, 10, -4 }, { 78486, 10, -4 }, { 48253, 10, -4 }, { 44267, 10, -4 }, { 22706, 10, -4 }, { 1872, 10, -3 }, { 44267, 10, -4 }, { 48253, 10, -4 }, { 1872, 10, -3 }, { 22706, 10, -4 }, { 2, 10, 0 }, { 26903, 10, -4 }, { 51586, 10, -4 }, { 47516, 10, -4 }, { 19457, 10, -4 }, { 47516, 10, -4 }, { 19457, 10, -4 }, { 66586, 10, -4 }, { 42286, 10, -4 }, { 74686, 10, -4 }, { 50386, 10, -4 }, { 27286, 10, -4 }, { 33486, 10, -4 }, { 39686, 10, -4 }, { 69563, 10, -4 }, { 6266, 10, -3 }, { 78486, 10, -4 }, { 84686, 10, -4 }, { 78486, 10, -4 } }, y { { -16651, 10, -4 }, { 31858, 10, -4 }, { -16651, 10, -4 }, { -16651, 10, -4 }, { -6651, 10, -4 }, { 19777, 10, -4 }, { 2201, 10, -3 }, { 13349, 10, -4 }, { 8349, 10, -4 }, { 8349, 10, -4 }, { -1651, 10, -4 }, { -1651, 10, -4 }, { 2201, 10, -3 }, { -26651, 10, -4 }, { 3067, 10, -3 }, { -31651, 10, -4 }, { -31651, 10, -4 }, { -41651, 10, -4 }, { -41651, 10, -4 }, { -46651, 10, -4 }, { 3067, 10, -3 }, { 3933, 10, -3 }, { 4799, 10, -3 }, { 3933, 10, -3 }, { 4799, 10, -3 }, { -56651, 10, -4 }, { 56651, 10, -4 }, { 56651, 10, -4 }, { 7273, 10, -4 }, { 14176, 10, -4 }, { 14176, 10, -4 }, { 7273, 10, -4 }, { -7477, 10, -4 }, { -574, 10, -4 }, { -574, 10, -4 }, { -7477, 10, -4 }, { 17657, 10, -4 }, { 25883, 10, -4 }, { 1664, 10, -3 }, { -28551, 10, -4 }, { -28551, 10, -4 }, { -44751, 10, -4 }, { -44751, 10, -4 }, { 253, 10, -2 }, { 3933, 10, -3 }, { 3933, 10, -3 }, { 5336, 10, -3 }, { -56651, 10, -4 }, { -62851, 10, -4 }, { -56651, 10, -4 }, { 62756, 10, -4 }, { 58771, 10, -4 }, { 50451, 10, -4 }, { 56651, 10, -4 }, { 62851, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 16, 17, 18, 19, 21, 22, 23, 23 }, aid2 { 16, 17, 21, 22, 18, 19, 20, 20, 24, 25, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 622, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 5 }, { 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000000000000003C60 80000000000000014000001E04104000000C88C1D80432C182C00002880225525070C200102102 00088819886488086032C0D191942008609400C8C8071480800E18000000000000003000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-N-(4-ethylphenyl)-1-(p-tolylsulfonyl)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 "2021.10.14" }, value sval "4-amino-N-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-4-pip eridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-N-(4-ethylphenyl)-1-(4-methylphenyl)sulfony lpiperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-N-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperi dine-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-azanyl-N-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-pipe ridine-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-N-(4-ethylphenyl)-1-tosyl-isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H27N3O3S/c1-3-17-6-8-18(9-7-17)23-20(25)21(22) 12-14-24(15-13-21)28(26,27)19-10-4-16(2)5-11-19/h4-11H,3,12-15,22H2,1-2H3,(H,2 3,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BDGSACJFUSQCML-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.17731291" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H27N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=CC=C(C=C1)NC(=O)C2(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=CC=C(C=C1)NC(=O)C2(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 101, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.17731291" } }, 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 } } }