PC-Compounds ::= { { id { id cid 59731202 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, element { s, s, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 33, 33, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 30, 32, 32, 33, 20, 28, 31, 79, 31, 32, 34, 9, 10, 11, 12, 9, 13, 14, 15, 39, 40, 16, 17, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 18, 56, 19, 57, 20, 58, 20, 59, 22, 23, 60, 61, 25, 62, 63, 24, 64, 65, 26, 68, 69, 27, 66, 67, 28, 70, 71, 29, 72, 73, 74, 75, 30, 76, 77, 31, 78, 34, 35, 36, 37, 80, 38, 81, 38, 82, 83 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, 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, single, single, single, single, single, single, 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, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 30, above 1, top 29, bottom 31, below 78, parity any, type tetrahedral } }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, conformers { { x { { 62619, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 47619, 10, -4 }, { 47619, 10, -4 }, { 42619, 10, -4 }, { 52619, 10, -4 }, { 56279, 10, -4 }, { 38958, 10, -4 }, { 52619, 10, -4 }, { 38958, 10, -4 }, { 56279, 10, -4 }, { 47619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 37869, 10, -4 }, { 37869, 10, -4 }, { 53179, 10, -4 }, { 61648, 10, -4 }, { 59379, 10, -4 }, { 42058, 10, -4 }, { 33589, 10, -4 }, { 35858, 10, -4 }, { 47249, 10, -4 }, { 55719, 10, -4 }, { 57988, 10, -4 }, { 35858, 10, -4 }, { 33589, 10, -4 }, { 42058, 10, -4 }, { 59379, 10, -4 }, { 61648, 10, -4 }, { 53179, 10, -4 }, { 41419, 10, -4 }, { 65719, 10, -4 }, { 49519, 10, -4 }, { 73819, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 61419, 10, -4 }, { 88819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 72942, 10, -4 }, { 8099, 10, -3 }, { -2232, 10, -3 }, { 55622, 10, -4 }, { 72942, 10, -4 }, { 64895, 10, -4 }, { -56962, 10, -4 }, { -74282, 10, -4 }, { -65622, 10, -4 }, { -48301, 10, -4 }, { -61962, 10, -4 }, { -51962, 10, -4 }, { -82942, 10, -4 }, { -79282, 10, -4 }, { -69282, 10, -4 }, { -39641, 10, -4 }, { -48301, 10, -4 }, { -30981, 10, -4 }, { -39641, 10, -4 }, { -30981, 10, -4 }, { 20981, 10, -4 }, { 29641, 10, -4 }, { 1232, 10, -3 }, { 366, 10, -3 }, { 38301, 10, -4 }, { -5, 10, -1 }, { 46962, 10, -4 }, { -1366, 10, -3 }, { 55622, 10, -4 }, { 64282, 10, -4 }, { 64282, 10, -4 }, { 72942, 10, -4 }, { 77942, 10, -4 }, { 67942, 10, -4 }, { 82942, 10, -4 }, { 62942, 10, -4 }, { 77942, 10, -4 }, { 67942, 10, -4 }, { -61636, 10, -4 }, { -69607, 10, -4 }, { -67331, 10, -4 }, { -65062, 10, -4 }, { -56592, 10, -4 }, { -46592, 10, -4 }, { -48862, 10, -4 }, { -57331, 10, -4 }, { -86042, 10, -4 }, { -88312, 10, -4 }, { -79842, 10, -4 }, { -73913, 10, -4 }, { -82382, 10, -4 }, { -84651, 10, -4 }, { -74651, 10, -4 }, { -66182, 10, -4 }, { -63913, 10, -4 }, { -39641, 10, -4 }, { -53671, 10, -4 }, { -25611, 10, -4 }, { -39641, 10, -4 }, { 24966, 10, -4 }, { 16996, 10, -4 }, { 25656, 10, -4 }, { 33626, 10, -4 }, { 8335, 10, -4 }, { 16306, 10, -4 }, { 42287, 10, -4 }, { 34316, 10, -4 }, { 7646, 10, -4 }, { -325, 10, -4 }, { -8985, 10, -4 }, { -1015, 10, -4 }, { 42976, 10, -4 }, { 50947, 10, -4 }, { -9675, 10, -4 }, { -17646, 10, -4 }, { 59607, 10, -4 }, { 51636, 10, -4 }, { 64282, 10, -4 }, { 55622, 10, -4 }, { 89142, 10, -4 }, { 56742, 10, -4 }, { 81042, 10, -4 }, { 64842, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 10, 10, 16, 17, 18, 19, 30, 33, 33, 34, 35, 36, 37 }, aid2 { 32, 33, 32, 34, 16, 17, 18, 19, 20, 20, 29, 34, 35, 36, 37, 38, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 687, 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 6 }, { 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 1 }, { 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 17 }, { 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 '00000371F07E30006000000000000000000000000001600000003060 0000000000005801F400001E04000800000E0CA5DE02B2CFB2081608AC0324F24C0083F9A0612A 3848983D366C980C26B2E4B19B867828E4C01148E80798C8F08FA0000000000001004000000000 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 "2-(1,3-benzothiazol-2-ylsulfanyl)-11-[4-(1,1,3,3-tetrameth ylbutyl)phenoxy]undecanoic acid" }, { 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 "2-(1,3-benzothiazol-2-ylthio)-11-[4-(2,4,4-trimethylpentan -2-yl)phenoxy]undecanoic acid" }, { 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 "2-(1,3-benzothiazol-2-ylsulfanyl)-11-[4-(2,4,4-trimethylpe ntan-2-yl)phenoxy]undecanoic acid" }, { 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 "2-(1,3-benzothiazol-2-ylsulfanyl)-11-[4-(2,4,4-trimethylpe ntan-2-yl)phenoxy]undecanoic acid" }, { 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 "2-(1,3-benzothiazol-2-ylsulfanyl)-11-[4-(2,4,4-trimethylpe ntan-2-yl)phenoxy]undecanoic acid" }, { 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 "2-(1,3-benzothiazol-2-ylthio)-11-[4-(1,1,3,3-tetramethylbu tyl)phenoxy]undecanoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C32H45NO3S2/c1-31(2,3)23-32(4,5)24-18-20-25(21-19 -24)36-22-14-10-8-6-7-9-11-17-28(29(34)35)38-30-33-26-15-12-13-16-27(26)37-30/ h12-13,15-16,18-21,28H,6-11,14,17,22-23H2,1-5H3,(H,34,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XPVLJTYOPSHQPZ-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 { 115, 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 "555.28408664" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H45NO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "555.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCCCCCCCCC(C(=O)O)SC2=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 "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCCCCCCCCC(C(=O)O)SC2=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 { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "555.28408664" } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }