PC-Compounds ::= { { id { id cid 71296118 }, 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 }, element { s, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24 }, aid2 { 3, 4, 5, 14, 15, 8, 10, 13, 22, 30, 23, 24, 11, 12, 10, 11, 13, 25, 26, 15, 16, 27, 28, 17, 18, 19, 20, 29, 23, 31, 24, 32, 21, 33, 21, 34, 35, 36, 37, 38, 39, 40 }, order { double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 64302, 10, -4 }, { 2938, 10, -3 }, { 67392, 10, -4 }, { 61212, 10, -4 }, { 54791, 10, -4 }, { 25878, 10, -4 }, { 92833, 10, -4 }, { 46701, 10, -4 }, { 41701, 10, -4 }, { 51701, 10, -4 }, { 38611, 10, -4 }, { 46701, 10, -4 }, { 35823, 10, -4 }, { 73812, 10, -4 }, { 38041, 10, -4 }, { 55361, 10, -4 }, { 81244, 10, -4 }, { 75891, 10, -4 }, { 38041, 10, -4 }, { 55361, 10, -4 }, { 46701, 10, -4 }, { 2, 10, 0 }, { 90754, 10, -4 }, { 85402, 10, -4 }, { 55345, 10, -4 }, { 32714, 10, -4 }, { 41396, 10, -4 }, { 34114, 10, -4 }, { 6073, 10, -3 }, { 23356, 10, -4 }, { 79955, 10, -4 }, { 71284, 10, -4 }, { 32671, 10, -4 }, { 6073, 10, -3 }, { 46701, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 }, { 95362, 10, -4 }, { 86691, 10, -4 } }, y { { 2526, 10, -4 }, { -10262, 10, -4 }, { 12037, 10, -4 }, { -6985, 10, -4 }, { 5616, 10, -4 }, { 22172, 10, -4 }, { -6745, 10, -4 }, { -262, 10, -4 }, { 15127, 10, -4 }, { 15127, 10, -4 }, { 5616, 10, -4 }, { -10262, 10, -4 }, { 23217, 10, -4 }, { -564, 10, -4 }, { -15262, 10, -4 }, { -15262, 10, -4 }, { 6127, 10, -4 }, { -10346, 10, -4 }, { -25262, 10, -4 }, { -25262, 10, -4 }, { -30262, 10, -4 }, { 30262, 10, -4 }, { 3037, 10, -4 }, { -13436, 10, -4 }, { 20143, 10, -4 }, { 37, 10, -2 }, { 25935, 10, -4 }, { 29177, 10, -4 }, { -12162, 10, -4 }, { 16508, 10, -4 }, { 12192, 10, -4 }, { -14494, 10, -4 }, { -28362, 10, -4 }, { -28362, 10, -4 }, { -36462, 10, -4 }, { 33906, 10, -4 }, { 35278, 10, -4 }, { 26618, 10, -4 }, { 7186, 10, -4 }, { -195, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 9, 9, 12, 12, 14, 14, 15, 16, 17, 18, 19, 20 }, aid2 { 8, 10, 23, 24, 11, 10, 11, 15, 16, 17, 18, 19, 20, 23, 24, 21, 21 } } } } } }, 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 { 505, 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 1 }, { 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 '00000371E07B31004000000000000000000000000001600000003C40 0000000000000001F000001D04104000000C08C15E0C3E8192C81002A00334674470C280303102 2008D8B83864980820E2C0D19184200C608000C8C8071080C00E00000000000000000000000000 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 "1-[5-(2-fluorophenyl)-1-(4-pyridylsulfonyl)pyrrol-3-yl]-N- methyl-methanamine" }, { 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 "1-[5-(2-fluorophenyl)-1-pyridin-4-ylsulfonyl-3-pyrrolyl]-N -methylmethanamine" }, { 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 "1-[5-(2-fluorophenyl)-1-pyridin-4-ylsulfonylpyrrol-3-yl]-< I>N-methylmethanamine" }, { 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 "1-[5-(2-fluorophenyl)-1-pyridin-4-ylsulfonylpyrrol-3-yl]-N -methylmethanamine" }, { 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 "1-[5-(2-fluorophenyl)-1-pyridin-4-ylsulfonyl-pyrrol-3-yl]- N-methyl-methanamine" }, { 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 "[5-(2-fluorophenyl)-1-(4-pyridylsulfonyl)pyrrol-3-yl]methy l-methyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H16FN3O2S/c1-19-11-13-10-17(15-4-2-3-5-16(15)1 8)21(12-13)24(22,23)14-6-8-20-9-7-14/h2-10,12,19H,11H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KYTKDUSOBVRYQN-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "345.09472610" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H16FN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "345.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CC=NC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CC=NC=C3" }, { 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 { 724, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "345.09472610" } }, count { heavy-atom 24, 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 } } }