PC-Compounds ::= { { id { id cid 60567834 }, 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 }, element { s, f, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26 }, aid2 { 7, 12, 23, 18, 25, 13, 18, 38, 22, 25, 44, 8, 9, 27, 10, 28, 29, 11, 30, 31, 11, 32, 33, 34, 35, 13, 14, 15, 16, 36, 17, 37, 17, 39, 40, 19, 20, 21, 22, 41, 24, 42, 23, 24, 43, 26, 45, 46, 47 }, order { single, single, single, double, 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, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 44487, 10, -4 }, { 96448, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 26691, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 87788, 10, -4 }, { 87788, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 41026, 10, -4 }, { 40982, 10, -4 }, { 3543, 10, -3 }, { 21675, 10, -4 }, { 29791, 10, -4 }, { 26916, 10, -4 }, { 19336, 10, -4 }, { 14984, 10, -4 }, { 15851, 10, -4 }, { 30457, 10, -4 }, { 58517, 10, -4 }, { 67177, 10, -4 }, { 30457, 10, -4 }, { 44487, 10, -4 }, { 65098, 10, -4 }, { 79128, 10, -4 }, { 93158, 10, -4 }, { 84497, 10, -4 }, { 76668, 10, -4 }, { 70468, 10, -4 }, { 64268, 10, -4 } }, y { { -75, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { 225, 10, -2 }, { -25, 10, -2 }, { 7445, 10, -4 }, { -6567, 10, -4 }, { 9524, 10, -4 }, { 864, 10, -4 }, { -175, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -375, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { 877, 10, -4 }, { 7445, 10, -4 }, { 13611, 10, -4 }, { -10212, 10, -4 }, { -11937, 10, -4 }, { 15421, 10, -4 }, { 12046, 10, -4 }, { 4508, 10, -4 }, { -3743, 10, -4 }, { -194, 10, -2 }, { -356, 10, -2 }, { -206, 10, -2 }, { -356, 10, -2 }, { -437, 10, -2 }, { 106, 10, -2 }, { -137, 10, -2 }, { -56, 10, -2 }, { 256, 10, -2 }, { 375, 10, -2 }, { 437, 10, -2 }, { 375, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 15, 16, 19, 19, 20, 21, 22, 23 }, aid2 { 13, 14, 15, 16, 17, 17, 20, 21, 22, 24, 23, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 498, 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 4 }, { 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 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 "2021.05.07" }, value binary '00000371E07B31004000000000000000000000000001800000003060 00000000000000014000001F04100000000C0885D808B2C182C00008880225525000820000250A 1008881D0064C8082032E09591842108609400E8C9871C88008E00000040000001000000008000 000200000000000000'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 "3-acetamido-N-(2-cyclopentylsulfanylphenyl)-4-fluoro-benza mide" }, { 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 "3-acetamido-N-[2-(cyclopentylthio)phenyl]-4-fluorobenzamide" }, { 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 "3-acetamido-N-(2-cyclopentylsulfanylphenyl)-4-fluor obenzamide" }, { 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 "3-acetamido-N-(2-cyclopentylsulfanylphenyl)-4-fluorobenzam ide" }, { 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 "3-acetamido-N-(2-cyclopentylsulfanylphenyl)-4-fluoranyl-be nzamide" }, { 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 "3-acetamido-N-[2-(cyclopentylthio)phenyl]-4-fluoro-benzami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H21FN2O2S/c1-13(24)22-18-12-14(10-11-16(18)21) 20(25)23-17-8-4-5-9-19(17)26-15-6-2-3-7-15/h4-5,8-12,15H,2-3,6-7H2,1H3,(H,22,2 4)(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ATJHPYJYBHOHHP-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 { 38, 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 "372.13077725" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H21FN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2SC3CCCC3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2SC3CCCC3)F" }, { 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 { 835, 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 "372.13077725" } }, count { heavy-atom 26, 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 } } }