PC-Compounds ::= { { id { id cid 17756950 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { cl, 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, 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, h, h, h, h, h, h }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 9, 14, 21, 21, 6, 10, 12, 7, 9, 8, 33, 34, 16, 17, 21, 11, 11, 18, 13, 22, 35, 36, 15, 37, 23, 24, 25, 19, 20, 38, 39, 40, 41, 42, 43, 20, 44, 26, 27, 45, 46, 28, 29, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 30, 62, 31, 63, 32, 64, 32, 65 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 40496, 10, -4 }, { 6721, 10, -3 }, { 99939, 10, -4 }, { 84939, 10, -4 }, { 64103, 10, -4 }, { 69939, 10, -4 }, { 79939, 10, -4 }, { 84939, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 6721, 10, -3 }, { 45981, 10, -4 }, { 60531, 10, -4 }, { 3732, 10, -3 }, { 936, 10, -2 }, { 76279, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 89939, 10, -4 }, { 60531, 10, -4 }, { 53853, 10, -4 }, { 67974, 10, -4 }, { 53088, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63638, 10, -4 }, { 50746, 10, -4 }, { 5696, 10, -3 }, { 44068, 10, -4 }, { 47175, 10, -4 }, { 78863, 10, -4 }, { 85765, 10, -4 }, { 71035, 10, -4 }, { 72679, 10, -4 }, { 45981, 10, -4 }, { 905, 10, -2 }, { 98969, 10, -4 }, { 967, 10, -2 }, { 79379, 10, -4 }, { 7091, 10, -3 }, { 73179, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 31951, 10, -4 }, { 58468, 10, -4 }, { 49712, 10, -4 }, { 49238, 10, -4 }, { 72115, 10, -4 }, { 72589, 10, -4 }, { 63834, 10, -4 }, { 48948, 10, -4 }, { 48474, 10, -4 }, { 57229, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 69705, 10, -4 }, { 4882, 10, -3 }, { 58886, 10, -4 }, { 38001, 10, -4 } }, y { { -39882, 10, -4 }, { 24996, 10, -4 }, { 24764, 10, -4 }, { 33424, 10, -4 }, { -604, 10, -4 }, { 7443, 10, -4 }, { 7443, 10, -4 }, { 16103, 10, -4 }, { 1549, 10, -3 }, { 2443, 10, -4 }, { 12443, 10, -4 }, { -1011, 10, -3 }, { 17443, 10, -4 }, { 32439, 10, -4 }, { 12443, 10, -4 }, { 11103, 10, -4 }, { 21103, 10, -4 }, { -2557, 10, -4 }, { 17443, 10, -4 }, { 2443, 10, -4 }, { 24764, 10, -4 }, { -17552, 10, -4 }, { 39882, 10, -4 }, { 39117, 10, -4 }, { 2576, 10, -3 }, { 12443, 10, -4 }, { 27443, 10, -4 }, { -27058, 10, -4 }, { -1549, 10, -3 }, { -34501, 10, -4 }, { -22933, 10, -4 }, { -32439, 10, -4 }, { 1337, 10, -4 }, { 5322, 10, -4 }, { -14989, 10, -4 }, { -7189, 10, -4 }, { 23643, 10, -4 }, { 5734, 10, -4 }, { 8003, 10, -4 }, { 16473, 10, -4 }, { 26473, 10, -4 }, { 24203, 10, -4 }, { 15734, 10, -4 }, { -8757, 10, -4 }, { 11243, 10, -4 }, { -657, 10, -4 }, { 44022, 10, -4 }, { 44496, 10, -4 }, { 35741, 10, -4 }, { 34502, 10, -4 }, { 43258, 10, -4 }, { 43732, 10, -4 }, { 30375, 10, -4 }, { 2162, 10, -3 }, { 21146, 10, -4 }, { 17812, 10, -4 }, { 9343, 10, -4 }, { 7074, 10, -4 }, { 27443, 10, -4 }, { 33643, 10, -4 }, { 27443, 10, -4 }, { -28336, 10, -4 }, { -9597, 10, -4 }, { -40394, 10, -4 }, { -21655, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 9, 10, 10, 11, 13, 15, 18, 22, 22, 28, 29, 30, 31 }, aid2 { 6, 10, 9, 11, 11, 18, 13, 15, 20, 20, 28, 29, 30, 31, 32, 32 } } } } } }, charge -1, 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 { 633, 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 3 }, { 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 7 }, { 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 '00000371F07A30004400000000000000000000000001600000003060 0000000000005801F400001E06000000000F0AC1DE2432C9F30C1008A80324F24C00828020210F 3008D8353866980820F2E1939184200C648000E8C807BCC8E08F8C000200000200001800040000 040000000000000000'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 "3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-isopr opyl-indol-2-yl]-2,2-dimethyl-propanoate" }, { 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 "3-[3-(tert-butylthio)-1-[(4-chlorophenyl)methyl]-5-propan- 2-yl-2-indolyl]-2,2-dimethylpropanoate" }, { 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 "3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]- 5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoate" }, { 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 "3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propa n-2-ylindol-2-yl]-2,2-dimethylpropanoate" }, { 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 "3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propa n-2-yl-indol-2-yl]-2,2-dimethyl-propanoate" }, { 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 "3-[3-(tert-butylthio)-1-(4-chlorobenzyl)-5-isopropyl-indol -2-yl]-2,2-dimethyl-propionate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-2 6(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2 ,1-7H3,(H,30,31)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QAOAOVKBIIKRNL-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 82, 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 "470.1920532" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H33ClNO2S-" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "471.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C1=CC2=C(C=C1)N(C(=C2SC(C)(C)C)CC(C)(C)C(=O)[O-])CC3= CC=C(C=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C1=CC2=C(C=C1)N(C(=C2SC(C)(C)C)CC(C)(C)C(=O)[O-])CC3= CC=C(C=C3)Cl" }, { 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 { 704, 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 "470.1920532" } }, count { heavy-atom 32, 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 } } }