PC-Compounds ::= { { id { id cid 40939889 }, 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 }, element { s, o, o, o, n, n, 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 }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29 }, aid2 { 19, 23, 18, 52, 27, 27, 7, 10, 11, 19, 24, 12, 14, 9, 15, 16, 12, 20, 18, 30, 31, 21, 32, 33, 34, 15, 17, 19, 16, 35, 36, 37, 22, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 27, 48, 49, 24, 25, 26, 28, 50, 29, 51, 29, 53, 54 }, order { single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, 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, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 17, lbottom 19, right 15, rtop 8, rbottom 36, parity same, 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 }, conformers { { x { { 46783, 10, -4 }, { 127619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 107619, 10, -4 }, { 46783, 10, -4 }, { 97619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 92619, 10, -4 }, { 62619, 10, -4 }, { 92619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 122619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 122619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 64519, 10, -4 }, { 79519, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 72249, 10, -4 }, { 74519, 10, -4 }, { 82988, 10, -4 }, { 122619, 10, -4 }, { 128819, 10, -4 }, { 122619, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 133819, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 3717, 10, -4 }, { -30311, 10, -4 }, { 30311, 10, -4 }, { 21651, 10, -4 }, { -1299, 10, -3 }, { -12377, 10, -4 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { -21651, 10, -4 }, { -21651, 10, -4 }, { -433, 10, -3 }, { -21651, 10, -4 }, { -433, 10, -3 }, { -433, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { -21651, 10, -4 }, { -433, 10, -3 }, { -30311, 10, -4 }, { -433, 10, -3 }, { 1299, 10, -3 }, { 67, 10, -3 }, { -933, 10, -3 }, { 567, 10, -3 }, { -1433, 10, -3 }, { 21651, 10, -4 }, { 67, 10, -3 }, { -933, 10, -3 }, { -23771, 10, -4 }, { -27756, 10, -4 }, { 1776, 10, -4 }, { -221, 10, -3 }, { -2702, 10, -3 }, { 1039, 10, -4 }, { -1836, 10, -3 }, { 1039, 10, -4 }, { 345, 10, -4 }, { 8315, 10, -4 }, { -1953, 10, -3 }, { -15545, 10, -4 }, { -27211, 10, -4 }, { -3568, 10, -3 }, { -33411, 10, -4 }, { -1053, 10, -3 }, { -433, 10, -3 }, { 187, 10, -3 }, { 16976, 10, -4 }, { 9005, 10, -4 }, { 1187, 10, -3 }, { -2053, 10, -3 }, { -30311, 10, -4 }, { 377, 10, -3 }, { -1243, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 8, 8, 9, 14, 23, 23, 24, 25, 26, 28 }, aid2 { 19, 23, 19, 24, 12, 14, 9, 16, 12, 16, 24, 25, 26, 28, 29, 29 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 565, 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 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 '00000371E07B30004000000000000000000000000001600000003060 0000000000005801F400001E04000800000C08E1DE0632C9B3081208AC0324F24C0083F0A0610A 3848983D3864980A30B2E09191842008648000F8C8079891820E88000040001001001000008000 200200000000000000'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 "(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl(2-hydroxyethyl)a mino]-2-methyl-phenyl]pent-4-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 "(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl(2-hydroxyethyl)a mino]-2-methylphenyl]-4-pentenoate" }, { 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 "(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl(2-hydroxy ethyl)amino]-2-methylphenyl]pent-4-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 "(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl(2-hydroxyethyl)a mino]-2-methylphenyl]pent-4-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 "(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl(2-hydroxyethyl)a mino]-2-methyl-phenyl]pent-4-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 "(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[ethyl(2-hydroxyethyl)a mino]-2-methyl-phenyl]pent-4-enoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H26N2O3S/c1-3-25(12-13-26)19-10-8-17(16(2)14-1 9)15-18(9-11-22(27)28)23-24-20-6-4-5-7-21(20)29-23/h4-8,10,14-15,26H,3,9,11-13 H2,1-2H3,(H,27,28)/p-1/b18-15+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LDTYFSRFOJSQEL-OBGWFSINSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 55, 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 "409.15858884" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25N2O3S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CCO)C1=CC(=C(C=C1)C=C(CCC(=O)[O-])C2=NC3=CC=CC=C3S2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CCO)C1=CC(=C(C=C1)/C=C(\CCC(=O)[O-])/C2=NC3=CC=CC=C3S2 )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 { 105, 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 "409.15858884" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }