PC-Compounds ::= { { id { id cid 25724211 }, 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 }, element { s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 14, 17, 23, 18, 29, 26, 26, 27, 11, 15, 27, 28, 45, 11, 12, 13, 12, 16, 19, 31, 26, 32, 33, 15, 21, 22, 18, 34, 18, 20, 20, 35, 36, 24, 37, 25, 38, 27, 39, 40, 25, 41, 42, 30, 43, 44, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 11, lbottom 13, right 12, rtop 31, rbottom 10, parity opposite, 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 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 127619, 10, -4 }, { 46783, 10, -4 }, { 127619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 112619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62619, 10, -4 }, { 122619, 10, -4 }, { 137619, 10, -4 }, { 92619, 10, -4 }, { 142619, 10, -4 }, { 64519, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 136542, 10, -4 }, { 143445, 10, -4 }, { 124519, 10, -4 }, { 87249, 10, -4 }, { 89519, 10, -4 }, { 97988, 10, -4 }, { 147988, 10, -4 }, { 145719, 10, -4 }, { 137249, 10, -4 } }, y { { 12377, 10, -4 }, { -433, 10, -3 }, { -21651, 10, -4 }, { 30311, 10, -4 }, { 21651, 10, -4 }, { -433, 10, -3 }, { -3717, 10, -4 }, { 1299, 10, -3 }, { 433, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { -433, 10, -3 }, { 1299, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { -1299, 10, -3 }, { -433, 10, -3 }, { -1299, 10, -3 }, { 433, 10, -3 }, { 433, 10, -3 }, { 1433, 10, -3 }, { -567, 10, -3 }, { 433, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { 21651, 10, -4 }, { 433, 10, -3 }, { 1299, 10, -3 }, { -30311, 10, -4 }, { 21651, 10, -4 }, { -9699, 10, -4 }, { 9005, 10, -4 }, { 16976, 10, -4 }, { -1836, 10, -3 }, { 9699, 10, -4 }, { 9699, 10, -4 }, { 2053, 10, -3 }, { -1187, 10, -3 }, { 10436, 10, -4 }, { 6451, 10, -4 }, { 1243, 10, -3 }, { -377, 10, -3 }, { 6885, 10, -4 }, { 1087, 10, -3 }, { 1836, 10, -3 }, { -27211, 10, -4 }, { -3568, 10, -3 }, { -33411, 10, -4 }, { 18551, 10, -4 }, { 2702, 10, -3 }, { 24751, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 10, 10, 14, 14, 15, 16, 17, 17, 19, 21, 22, 24 }, aid2 { 11, 14, 11, 15, 16, 19, 15, 21, 22, 18, 18, 20, 20, 24, 25, 25 } } } } } }, 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 { 623, 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 7 }, { 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 '00000371E07B38004000000000000000000000000001600000003060 0000000000005801F400001E04100000000C0CE1DE0632CFB2C81408AC0325F25C0283F8A0612A 384898BD7EEC980F26B2E4B19F87382AE4D611FAE807B4C0100E20000100000041004000020000 008200000000000000'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)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)-2-oxo-e thoxy]-3-methoxy-phenyl]but-3-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)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)-2-oxoet hoxy]-3-methoxyphenyl]-3-butenoate" }, { 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)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)- 2-oxoethoxy]-3-methoxyphenyl]but-3-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)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)-2-oxoet hoxy]-3-methoxyphenyl]but-3-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)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)-2-oxida nylidene-ethoxy]-3-methoxy-phenyl]but-3-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)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)-2-keto- ethoxy]-3-methoxy-phenyl]but-3-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/C22H22N2O5S/c1-3-23-20(25)13-29-17-9-8-14(11-18(1 7)28-2)10-15(12-21(26)27)22-24-16-6-4-5-7-19(16)30-22/h4-11H,3,12-13H2,1-2H3,( H,23,25)(H,26,27)/p-1/b15-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZEVNEHBSEBQQEU-XNTDXEJSSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 47, 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 "425.11711795" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21N2O5S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)COC1=C(C=C(C=C1)C=C(CC(=O)[O-])C2=NC3=CC=CC=C3S2)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)COC1=C(C=C(C=C1)/C=C(\CC(=O)[O-])/C2=NC3=CC=CC=C3S 2)OC" }, { 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 { 129, 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 "425.11711795" } }, count { heavy-atom 30, 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 } } }