PC-Compounds ::= { { id { id cid 51545749 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 17, 23, 8, 12, 18, 31, 11, 25, 32, 9, 11, 36, 17, 24, 11, 14, 33, 10, 34, 35, 15, 16, 19, 20, 17, 21, 22, 37, 38, 39, 18, 40, 26, 41, 25, 21, 42, 22, 43, 44, 45, 24, 27, 28, 26, 46, 29, 47, 30, 48, 30, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 14, bottom 11, below 33, parity counterclockwise, 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 }, conformers { { x { { 46783, 10, -4 }, { 92619, 10, -4 }, { 122619, 10, -4 }, { 112619, 10, -4 }, { 142619, 10, -4 }, { 112619, 10, -4 }, { 46783, 10, -4 }, { 97619, 10, -4 }, { 122619, 10, -4 }, { 127619, 10, -4 }, { 107619, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 92619, 10, -4 }, { 122619, 10, -4 }, { 137619, 10, -4 }, { 52619, 10, -4 }, { 127619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 127619, 10, -4 }, { 152619, 10, -4 }, { 100719, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 109519, 10, -4 }, { 87249, 10, -4 }, { 89519, 10, -4 }, { 97988, 10, -4 }, { 116419, 10, -4 }, { 140719, 10, -4 }, { 80719, 10, -4 }, { 80719, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 148819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 122249, 10, -4 }, { 130719, 10, -4 }, { 132988, 10, -4 }, { 152619, 10, -4 }, { 158819, 10, -4 }, { 152619, 10, -4 } }, y { { 33358, 10, -4 }, { 25311, 10, -4 }, { -26651, 10, -4 }, { 25311, 10, -4 }, { -26651, 10, -4 }, { 799, 10, -3 }, { 17264, 10, -4 }, { 16651, 10, -4 }, { 799, 10, -3 }, { -67, 10, -3 }, { 16651, 10, -4 }, { 25311, 10, -4 }, { 25311, 10, -4 }, { 799, 10, -3 }, { -933, 10, -3 }, { -67, 10, -3 }, { 25311, 10, -4 }, { -1799, 10, -3 }, { 33971, 10, -4 }, { 16651, 10, -4 }, { 33971, 10, -4 }, { 16651, 10, -4 }, { 30311, 10, -4 }, { 20311, 10, -4 }, { -1799, 10, -3 }, { -933, 10, -3 }, { 35311, 10, -4 }, { 15311, 10, -4 }, { 30311, 10, -4 }, { 20311, 10, -4 }, { -35311, 10, -4 }, { -26651, 10, -4 }, { 2202, 10, -3 }, { 10111, 10, -4 }, { 14096, 10, -4 }, { 2621, 10, -4 }, { 1109, 10, -3 }, { 2621, 10, -4 }, { 489, 10, -3 }, { -933, 10, -3 }, { 4699, 10, -4 }, { 3934, 10, -3 }, { 11281, 10, -4 }, { 3934, 10, -3 }, { 11281, 10, -4 }, { -933, 10, -3 }, { 41511, 10, -4 }, { 9111, 10, -4 }, { 33411, 10, -4 }, { 17211, 10, -4 }, { -38411, 10, -4 }, { -4068, 10, -3 }, { -32211, 10, -4 }, { -32851, 10, -4 }, { -26651, 10, -4 }, { -20451, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 10, 10, 12, 12, 13, 13, 15, 16, 18, 19, 20, 23, 23, 24, 25, 27, 28, 29 }, aid2 { 17, 23, 17, 24, 2, 15, 16, 19, 20, 21, 22, 18, 26, 25, 21, 22, 24, 27, 28, 26, 29, 30, 30 } } } } } }, charge 0, 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 { 601, 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 '00000371E07B38004000000000000000000000000001600000003060 C000000000005801F400001E04100000000C1CE1DE0632C7B2C81408AC032572540283F8A0612A 384898BD7EEC980F26A2E4B19F87382AE4D611FAE807B0D0120E20000100000041004000020000 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 "(2S)-2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(3,4-dimethox yphenyl)methyl]propanamide" }, { 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 "(2S)-2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(3,4-dimethox yphenyl)methyl]propanamide" }, { 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 "(2S)-2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N- [(3,4-dimethoxyphenyl)methyl]propanamide" }, { 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 "(2S)-2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(3,4-dimethox yphenyl)methyl]propanamide" }, { 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 "(2S)-2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(3,4-dimethox yphenyl)methyl]propanamide" }, { 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 "(2S)-2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-veratryl-propi onamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H24N2O4S/c1-16(24(28)26-15-17-8-13-21(29-2)22( 14-17)30-3)31-19-11-9-18(10-12-19)25-27-20-6-4-5-7-23(20)32-25/h4-14,16H,15H2, 1-3H3,(H,26,28)/t16-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ALNFCBYWZHITMU-INIZCTEOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 52, 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 "448.14567842" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H24N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.5" }, { 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(=O)NCC1=CC(=C(C=C1)OC)OC)OC2=CC=C(C=C2)C3=NC4=CC=CC=C 4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H](C(=O)NCC1=CC(=C(C=C1)OC)OC)OC2=CC=C(C=C2)C3=NC4=CC =CC=C4S3" }, { 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 { 979, 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 "448.14567842" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }