PC-Compounds ::= { { id { id cid 60091308 }, 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 }, element { 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, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32 }, aid2 { 16, 17, 12, 21, 18, 31, 31, 13, 14, 16, 7, 8, 33, 34, 9, 35, 36, 10, 37, 38, 11, 39, 40, 12, 41, 42, 15, 43, 44, 45, 46, 17, 19, 18, 47, 48, 49, 50, 51, 20, 22, 52, 53, 23, 54, 25, 55, 27, 28, 26, 56, 26, 57, 25, 29, 30, 58, 59, 29, 60, 30, 61, 62, 63, 32, 64, 65, 66 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 16, lbottom 55, right 25, rtop 24, rbottom 58, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 62781, 10, -4 }, { 79244, 10, -4 }, { 46783, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 127619, 10, -4 }, { 152619, 10, -4 }, { 122619, 10, -4 }, { 157619, 10, -4 }, { 112619, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 167619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 97619, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 72566, 10, -4 }, { 75673, 10, -4 }, { 143445, 10, -4 }, { 136542, 10, -4 }, { 136793, 10, -4 }, { 143695, 10, -4 }, { 121793, 10, -4 }, { 128695, 10, -4 }, { 158445, 10, -4 }, { 151542, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 151793, 10, -4 }, { 158695, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 167619, 10, -4 }, { 173819, 10, -4 }, { 167619, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 2866, 10, -3 }, { 65719, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 64519, 10, -4 }, { 14631, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 81566, 10, -4 }, { 77599, 10, -4 }, { 6978, 10, -3 } }, y { { -674, 10, -3 }, { -7353, 10, -4 }, { 30427, 10, -4 }, { 25046, 10, -4 }, { 9354, 10, -4 }, { -24674, 10, -4 }, { -33334, 10, -4 }, { -24674, 10, -4 }, { -33334, 10, -4 }, { -16014, 10, -4 }, { -41994, 10, -4 }, { -16014, 10, -4 }, { 6307, 10, -4 }, { 1886, 10, -3 }, { -41994, 10, -4 }, { 1307, 10, -4 }, { -3693, 10, -4 }, { 20922, 10, -4 }, { 11307, 10, -4 }, { 1307, 10, -4 }, { -7353, 10, -4 }, { -8693, 10, -4 }, { 6307, 10, -4 }, { -7353, 10, -4 }, { -7353, 10, -4 }, { -3693, 10, -4 }, { 1307, 10, -4 }, { -16014, 10, -4 }, { 1307, 10, -4 }, { -16014, 10, -4 }, { 32489, 10, -4 }, { 41994, 10, -4 }, { -22553, 10, -4 }, { -18568, 10, -4 }, { -35455, 10, -4 }, { -3944, 10, -3 }, { -26794, 10, -4 }, { -3078, 10, -3 }, { -31214, 10, -4 }, { -27228, 10, -4 }, { -13893, 10, -4 }, { -9908, 10, -4 }, { -44115, 10, -4 }, { -481, 10, -2 }, { -18134, 10, -4 }, { -22119, 10, -4 }, { 25056, 10, -4 }, { 19733, 10, -4 }, { -48194, 10, -4 }, { -41994, 10, -4 }, { -35794, 10, -4 }, { 14725, 10, -4 }, { 20048, 10, -4 }, { 17507, 10, -4 }, { 6676, 10, -4 }, { -14893, 10, -4 }, { 9407, 10, -4 }, { -12723, 10, -4 }, { -6793, 10, -4 }, { 6676, 10, -4 }, { -21383, 10, -4 }, { 6676, 10, -4 }, { -21383, 10, -4 }, { 40068, 10, -4 }, { 47888, 10, -4 }, { 4392, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 13, 13, 17, 19, 20, 21, 21, 22, 23, 24, 24, 27, 28 }, aid2 { 16, 17, 13, 16, 17, 19, 22, 23, 25, 27, 28, 26, 26, 29, 30, 29, 30 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 561, 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 14 }, { 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 '00000371F07A30004000000000000000000000000001600000003060 0000000000005801F400001E04000000000C0CE1DE0632CFB30C1408AC0324F24C0083F8A0612A 3848D83C3E6C980E26A2E4B19B873828E4C011F8E80790C0A00E20000000000001004000000000 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-[2-[2-(4-octoxyphenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl ]ethyl acetate" }, { 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 "acetic acid 2-[2-[2-(4-octoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]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 "2-[2-[2-(4-octoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3- yl]ethyl acetate" }, { 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-[2-[2-(4-octoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3- yl]ethyl acetate" }, { 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-[2-[2-(4-octoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium-3- yl]ethyl ethanoate" }, { 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 "acetic acid 2-[2-[2-(4-octoxyphenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]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/C27H34NO3S/c1-3-4-5-6-7-10-20-31-24-16-13-23(14-1 7-24)15-18-27-28(19-21-30-22(2)29)25-11-8-9-12-26(25)32-27/h8-9,11-18H,3-7,10, 19-21H2,1-2H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YNLMDRGOLWLJOM-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 { 8, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.22594012" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H34NO3S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCOC1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCOC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCOC1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCOC(=O)C" }, { 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 { 676, 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 "452.22594012" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }