PC-Compounds ::= { { id { id cid 67866031 }, 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 }, element { s, o, o, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26 }, aid2 { 11, 14, 10, 18, 10, 11, 15, 6, 7, 27, 28, 9, 10, 29, 8, 30, 31, 11, 12, 32, 33, 34, 13, 35, 19, 20, 15, 16, 17, 21, 36, 22, 37, 25, 38, 39, 23, 40, 24, 41, 22, 42, 43, 26, 44, 26, 45, 46, 47, 48, 49 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 9, bottom 10, below 29, parity any, type tetrahedral }, planar { left 8, ltop 7, lbottom 11, right 12, rtop 13, rbottom 35, parity any, type planar } }, 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 }, conformers { { x { { 46783, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 67619, 10, -4 }, { 97619, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 70719, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 77619, 10, -4 }, { 83819, 10, -4 }, { 77619, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 72988, 10, -4 }, { 70719, 10, -4 }, { 62249, 10, -4 }, { 103819, 10, -4 } }, y { { -13603, 10, -4 }, { 21651, 10, -4 }, { 1299, 10, -3 }, { -29698, 10, -4 }, { -433, 10, -3 }, { 433, 10, -3 }, { -1299, 10, -3 }, { -21651, 10, -4 }, { 433, 10, -3 }, { 1299, 10, -3 }, { -21651, 10, -4 }, { -30311, 10, -4 }, { -30311, 10, -4 }, { -16651, 10, -4 }, { -26651, 10, -4 }, { -11651, 10, -4 }, { -31651, 10, -4 }, { 30311, 10, -4 }, { -38971, 10, -4 }, { -21651, 10, -4 }, { -16651, 10, -4 }, { -26651, 10, -4 }, { -38971, 10, -4 }, { -21651, 10, -4 }, { 38971, 10, -4 }, { -30311, 10, -4 }, { -345, 10, -4 }, { -8315, 10, -4 }, { 9699, 10, -4 }, { -16976, 10, -4 }, { -9005, 10, -4 }, { -187, 10, -3 }, { 433, 10, -3 }, { 1053, 10, -3 }, { -3568, 10, -3 }, { -5451, 10, -4 }, { -37851, 10, -4 }, { 34296, 10, -4 }, { 26326, 10, -4 }, { -4434, 10, -3 }, { -16281, 10, -4 }, { -13551, 10, -4 }, { -29751, 10, -4 }, { -4434, 10, -3 }, { -16281, 10, -4 }, { 35871, 10, -4 }, { 4434, 10, -3 }, { 42071, 10, -4 }, { -30311, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 6, 8, 13, 13, 14, 14, 15, 16, 17, 19, 20, 21, 23, 24 }, aid2 { 11, 14, 11, 15, 9, 12, 19, 20, 15, 16, 17, 21, 22, 23, 24, 22, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 487, 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 0 }, { 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 8 }, { 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 '00000371E07A30004000000000000000000000000001600000003060 0000000000005801F400001E04000000000D08A1DE0232C9B2081408AC0324F24C0083F0A0610A 3848983D3064980820B2E09191862008648000E8C80798C8000E00000000000001000000000000 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 "ethyl 5-(1,3-benzothiazol-2-yl)-2-methyl-6-phenyl-hex-5-enoate" }, { 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 "5-(1,3-benzothiazol-2-yl)-2-methyl-6-phenyl-5-hexenoic acid ethyl ester" }, { 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 "ethyl 5-(1,3-benzothiazol-2-yl)-2-methyl-6-phenylhex-5-enoate" }, { 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 "ethyl 5-(1,3-benzothiazol-2-yl)-2-methyl-6-phenylhex-5-enoate" }, { 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 "ethyl 5-(1,3-benzothiazol-2-yl)-2-methyl-6-phenyl-hex-5-enoate" }, { 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 "5-(1,3-benzothiazol-2-yl)-2-methyl-6-phenyl-hex-5-enoic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23NO2S/c1-3-25-22(24)16(2)13-14-18(15-17-9-5- 4-6-10-17)21-23-19-11-7-8-12-20(19)26-21/h4-12,15-16H,3,13-14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RBICYDHWLPKFOK-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 { 63, 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 "365.14495015" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C(C)CCC(=CC1=CC=CC=C1)C2=NC3=CC=CC=C3S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C(C)CCC(=CC1=CC=CC=C1)C2=NC3=CC=CC=C3S2" }, { 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 { 674, 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 "365.14495015" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }