PC-Compounds ::= { { id { id cid 846974 }, 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 }, element { s, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 2, 3, 5, 12, 16, 22, 6, 7, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 11, 31, 32, 33, 34, 13, 14, 15, 18, 17, 35, 16, 19, 17, 36, 20, 37, 21, 38, 21, 39, 40, 41, 42, 43 }, order { double, double, single, single, single, 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, double, single, single, single, single, single, double, 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 }, conformers { { x { { 31235, 10, -4 }, { 21235, 10, -4 }, { 41235, 10, -4 }, { 31235, 10, -4 }, { 31235, 10, -4 }, { 22225, 10, -4 }, { 40245, 10, -4 }, { 2, 10, 0 }, { 4247, 10, -3 }, { 26235, 10, -4 }, { 36235, 10, -4 }, { 31235, 10, -4 }, { 39895, 10, -4 }, { 22575, 10, -4 }, { 39895, 10, -4 }, { 31235, 10, -4 }, { 22575, 10, -4 }, { 48835, 10, -4 }, { 48835, 10, -4 }, { 57895, 10, -4 }, { 57895, 10, -4 }, { 22575, 10, -4 }, { 20846, 10, -4 }, { 16025, 10, -4 }, { 46445, 10, -4 }, { 41624, 10, -4 }, { 14414, 10, -4 }, { 16134, 10, -4 }, { 46335, 10, -4 }, { 48056, 10, -4 }, { 20649, 10, -4 }, { 27614, 10, -4 }, { 34855, 10, -4 }, { 41821, 10, -4 }, { 17205, 10, -4 }, { 17205, 10, -4 }, { 48763, 10, -4 }, { 48763, 10, -4 }, { 63253, 10, -4 }, { 63253, 10, -4 }, { 25675, 10, -4 }, { 17205, 10, -4 }, { 19475, 10, -4 } }, y { { -6547, 10, -4 }, { -6547, 10, -4 }, { -6547, 10, -4 }, { 33453, 10, -4 }, { -16547, 10, -4 }, { -20886, 10, -4 }, { -20886, 10, -4 }, { -30635, 10, -4 }, { -30635, 10, -4 }, { -38453, 10, -4 }, { -38453, 10, -4 }, { 3453, 10, -4 }, { 8453, 10, -4 }, { 8453, 10, -4 }, { 18453, 10, -4 }, { 23453, 10, -4 }, { 18453, 10, -4 }, { 3107, 10, -4 }, { 238, 10, -2 }, { 8245, 10, -4 }, { 18661, 10, -4 }, { 38453, 10, -4 }, { -14841, 10, -4 }, { -20886, 10, -4 }, { -20886, 10, -4 }, { -14841, 10, -4 }, { -27945, 10, -4 }, { -35482, 10, -4 }, { -35482, 10, -4 }, { -27945, 10, -4 }, { -41143, 10, -4 }, { -44498, 10, -4 }, { -44498, 10, -4 }, { -41143, 10, -4 }, { 5353, 10, -4 }, { 21553, 10, -4 }, { -3093, 10, -4 }, { 29999, 10, -4 }, { 5124, 10, -4 }, { 21782, 10, -4 }, { 43823, 10, -4 }, { 41553, 10, -4 }, { 33084, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 14, 15, 15, 16, 18, 19, 20 }, aid2 { 13, 14, 15, 18, 17, 16, 19, 17, 20, 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 { 451, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 3 }, { 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 '00000371E07A30004000000000000000000000000000000000003060 00000580000000C15000001E04004000000C04C1D8063207C20004028002204200704208102020 000888180E08880C262284B11A84302024C01188A80790C0B00E80800180001C00000100030000 380000000000000000'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-[(4-methoxy-1-naphthyl)sulfonyl]azepane" }, { 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-[(4-methoxy-1-naphthalenyl)sulfonyl]azepane" }, { 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-(4-methoxynaphthalen-1-yl)sulfonylazepane" }, { 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-(4-methoxynaphthalen-1-yl)sulfonylazepane" }, { 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-(4-methoxynaphthalen-1-yl)sulfonylazepane" }, { 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 "1-[(4-methoxy-1-naphthyl)sulfonyl]azepane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H21NO3S/c1-21-16-10-11-17(15-9-5-4-8-14(15)16) 22(19,20)18-12-6-2-3-7-13-18/h4-5,8-11H,2-3,6-7,12-13H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PDKNEGZLXKSZPH-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 { 35, 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 "319.12421471" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H21NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "319.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C2=CC=CC=C21)S(=O)(=O)N3CCCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C2=CC=CC=C21)S(=O)(=O)N3CCCCCC3" }, { 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 { 55, 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 "319.12421471" } }, count { heavy-atom 22, 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 } } }