PC-Compounds ::= { { id { id cid 23098765 }, 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 }, element { s, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34, 34, 34 }, aid2 { 13, 14, 12, 26, 32, 23, 34, 35, 9, 12, 13, 13, 25, 35, 59, 60, 10, 36, 37, 11, 38, 39, 16, 17, 14, 15, 18, 40, 20, 41, 21, 42, 19, 22, 23, 43, 24, 44, 24, 45, 27, 46, 26, 47, 28, 29, 27, 48, 30, 49, 31, 50, 33, 51, 33, 52, 35, 53, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 1, lbottom 12, right 15, rtop 40, rbottom 18, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 55686, 10, -4 }, { 65856, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 70468, 10, -4 }, { 69535, 10, -4 }, { 63301, 10, -4 }, { 80413, 10, -4 }, { 86291, 10, -4 }, { 96236, 10, -4 }, { 63776, 10, -4 }, { 65468, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 100303, 10, -4 }, { 102114, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 110249, 10, -4 }, { 112059, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 116127, 10, -4 }, { 63657, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 67725, 10, -4 }, { 53712, 10, -4 }, { 61847, 10, -4 }, { 47834, 10, -4 }, { 54641, 10, -4 }, { 51902, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 78704, 10, -4 }, { 85986, 10, -4 }, { 88, 10, -1 }, { 80718, 10, -4 }, { 40611, 10, -4 }, { 96659, 10, -4 }, { 99592, 10, -4 }, { 31951, 10, -4 }, { 11277, 10, -3 }, { 115703, 10, -4 }, { 6001, 10, -3 }, { 122293, 10, -4 }, { 6001, 10, -3 }, { 73891, 10, -4 }, { 5119, 10, -3 }, { 64369, 10, -4 }, { 41668, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 48257, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 63301, 10, -4 }, { 68671, 10, -4 } }, y { { 22307, 10, -4 }, { -1487, 10, -4 }, { -32638, 10, -4 }, { -22638, 10, -4 }, { -52638, 10, -4 }, { 15726, 10, -4 }, { 33522, 10, -4 }, { -52638, 10, -4 }, { 14681, 10, -4 }, { 22771, 10, -4 }, { 21726, 10, -4 }, { 8295, 10, -4 }, { 24386, 10, -4 }, { 12362, 10, -4 }, { 7362, 10, -4 }, { 1259, 10, -3 }, { 29816, 10, -4 }, { -2638, 10, -4 }, { -7638, 10, -4 }, { 11545, 10, -4 }, { 28771, 10, -4 }, { -7638, 10, -4 }, { -17638, 10, -4 }, { 19635, 10, -4 }, { 41612, 10, -4 }, { -22638, 10, -4 }, { -17638, 10, -4 }, { 50748, 10, -4 }, { 40567, 10, -4 }, { 58838, 10, -4 }, { 48657, 10, -4 }, { -37638, 10, -4 }, { 57792, 10, -4 }, { -17638, 10, -4 }, { -47638, 10, -4 }, { 8721, 10, -4 }, { 11963, 10, -4 }, { 28731, 10, -4 }, { 25489, 10, -4 }, { 10462, 10, -4 }, { 7575, 10, -4 }, { 3548, 10, -3 }, { -4538, 10, -4 }, { 5881, 10, -4 }, { 33787, 10, -4 }, { -4538, 10, -4 }, { 18987, 10, -4 }, { -20738, 10, -4 }, { 51396, 10, -4 }, { 34903, 10, -4 }, { 64502, 10, -4 }, { 48009, 10, -4 }, { -38714, 10, -4 }, { -31812, 10, -4 }, { 62808, 10, -4 }, { -12268, 10, -4 }, { -14538, 10, -4 }, { -23007, 10, -4 }, { -58838, 10, -4 }, { -49538, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 16, 17, 18, 18, 19, 20, 21, 22, 23, 25, 25, 26, 28, 29, 30, 31 }, aid2 { 16, 17, 20, 21, 19, 22, 23, 24, 24, 27, 26, 28, 29, 27, 30, 31, 33, 33 } } } } } }, charge 0, 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 { 789, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 9 }, { 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 '00000371E07B38004000000000000000000000000001600000003060 C0000000000000015000001E04100000000C0CE1D80633C683400408A802255274028218016022 100988004EECC80F262284B99F873822E4D6118AE98790C0900E20000100000040004000020000 008000000000000000'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 "2-[2-methoxy-4-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino -thiazolidin-5-ylidene]methyl]phenoxy]acetamide" }, { 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 "2-[2-methoxy-4-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino -5-thiazolidinylidene]methyl]phenoxy]acetamide" }, { 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 "2-[2-methoxy-4-[(E)-[4-oxo-3-(2-phenylethyl)-2-phen ylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide" }, { 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 "2-[2-methoxy-4-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino -1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide" }, { 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 "2-[2-methoxy-4-[(E)-[4-oxidanylidene-3-(2-phenylethyl)-2-p henylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanamide" }, { 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 "2-[4-[(E)-(4-keto-3-phenethyl-2-phenylimino-thiazolidin-5- ylidene)methyl]-2-methoxy-phenoxy]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H25N3O4S/c1-33-23-16-20(12-13-22(23)34-18-25(2 8)31)17-24-26(32)30(15-14-19-8-4-2-5-9-19)27(35-24)29-21-10-6-3-7-11-21/h2-13, 16-17H,14-15,18H2,1H3,(H2,28,31)/b24-17+,29-27?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LZDUGLCYJACSLV-GLKJRODOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 51, 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 "487.15657746" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H25N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "487.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=CC(=C1)C=C2C(=O)N(C(=NC3=CC=CC=C3)S2)CCC4=CC=CC=C 4)OCC(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=CC(=C1)/C=C/2\C(=O)N(C(=NC3=CC=CC=C3)S2)CCC4=CC=C C=C4)OCC(=O)N" }, { 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 { 12, 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 "487.15657746" } }, count { heavy-atom 35, 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 } } }