PC-Compounds ::= { { id { id cid 46414125 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 24, 25, 18, 29, 32, 30, 33, 8, 11, 12, 10, 18, 43, 23, 25, 9, 10, 34, 13, 35, 36, 37, 38, 14, 39, 40, 15, 41, 42, 16, 17, 44, 45, 46, 47, 48, 49, 20, 50, 21, 51, 19, 23, 52, 53, 22, 54, 22, 55, 56, 24, 57, 26, 27, 28, 29, 58, 31, 59, 30, 31, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, below 34, parity any, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 74235, 10, -4 }, { 6928, 10, -3 }, { 48825, 10, -4 }, { 66145, 10, -4 }, { 55714, 10, -4 }, { 53457, 10, -4 }, { 58055, 10, -4 }, { 51646, 10, -4 }, { 41701, 10, -4 }, { 57524, 10, -4 }, { 65659, 10, -4 }, { 49836, 10, -4 }, { 35823, 10, -4 }, { 69726, 10, -4 }, { 53903, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 59334, 10, -4 }, { 55267, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 61145, 10, -4 }, { 71145, 10, -4 }, { 66145, 10, -4 }, { 66145, 10, -4 }, { 57485, 10, -4 }, { 74805, 10, -4 }, { 57485, 10, -4 }, { 66145, 10, -4 }, { 74805, 10, -4 }, { 40164, 10, -4 }, { 74805, 10, -4 }, { 48002, 10, -4 }, { 36128, 10, -4 }, { 4341, 10, -3 }, { 62664, 10, -4 }, { 61831, 10, -4 }, { 65226, 10, -4 }, { 71675, 10, -4 }, { 44696, 10, -4 }, { 45529, 10, -4 }, { 47291, 10, -4 }, { 7539, 10, -3 }, { 72248, 10, -4 }, { 64062, 10, -4 }, { 59567, 10, -4 }, { 56425, 10, -4 }, { 48239, 10, -4 }, { 23356, 10, -4 }, { 46056, 10, -4 }, { 50127, 10, -4 }, { 5096, 10, -3 }, { 13834, 10, -4 }, { 36534, 10, -4 }, { 20423, 10, -4 }, { 74789, 10, -4 }, { 52115, 10, -4 }, { 80175, 10, -4 }, { 80175, 10, -4 }, { 43264, 10, -4 }, { 34795, 10, -4 }, { 37064, 10, -4 }, { 71705, 10, -4 }, { 80175, 10, -4 }, { 77905, 10, -4 } }, y { { -13768, 10, -4 }, { 14014, 10, -4 }, { -49646, 10, -4 }, { -59646, 10, -4 }, { 4742, 10, -3 }, { 21059, 10, -4 }, { -13768, 10, -4 }, { 38284, 10, -4 }, { 37239, 10, -4 }, { 30194, 10, -4 }, { 48465, 10, -4 }, { 5551, 10, -3 }, { 45329, 10, -4 }, { 57601, 10, -4 }, { 64646, 10, -4 }, { 44284, 10, -4 }, { 54465, 10, -4 }, { 12969, 10, -4 }, { 3833, 10, -4 }, { 52374, 10, -4 }, { 62555, 10, -4 }, { 6151, 10, -3 }, { -4257, 10, -4 }, { -4257, 10, -4 }, { -19646, 10, -4 }, { -29646, 10, -4 }, { -34646, 10, -4 }, { -34646, 10, -4 }, { -44646, 10, -4 }, { -49646, 10, -4 }, { -44646, 10, -4 }, { -44646, 10, -4 }, { -64646, 10, -4 }, { 433, 10, -2 }, { 34521, 10, -4 }, { 31279, 10, -4 }, { 26727, 10, -4 }, { 34654, 10, -4 }, { 4228, 10, -3 }, { 46965, 10, -4 }, { 58977, 10, -4 }, { 5105, 10, -3 }, { 20411, 10, -4 }, { 55079, 10, -4 }, { 63265, 10, -4 }, { 60122, 10, -4 }, { 62124, 10, -4 }, { 70309, 10, -4 }, { 67167, 10, -4 }, { 3862, 10, -3 }, { 55113, 10, -4 }, { 73, 10, -2 }, { -627, 10, -4 }, { 51726, 10, -4 }, { 68219, 10, -4 }, { 66526, 10, -4 }, { 759, 10, -4 }, { -31546, 10, -4 }, { -31546, 10, -4 }, { -47745, 10, -4 }, { -39276, 10, -4 }, { -41546, 10, -4 }, { -50015, 10, -4 }, { -70015, 10, -4 }, { -67746, 10, -4 }, { -59276, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 13, 13, 16, 17, 20, 21, 23, 26, 26, 27, 28, 29, 30 }, aid2 { 24, 25, 23, 25, 9, 16, 17, 20, 21, 22, 22, 24, 27, 28, 29, 31, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 571, 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 12 }, { 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 '00000371F07B30004000000000000000000000000001600000003060 0000000000000001D000001E04100000000C2CC5DE06B28793C81408AC032572540082F8A0612A 380888B53EAC980D66BAA4F51B94302A64D611AAA807B0D0920E20000100000040004000020000 008000000000000000'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 "N-[2-(diethylamino)-3-phenyl-propyl]-2-[2-(3,4-dimethoxyph enyl)thiazol-4-yl]acetamide" }, { 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 "N-[2-(diethylamino)-3-phenylpropyl]-2-[2-(3,4-dimethoxyphe nyl)-4-thiazolyl]acetamide" }, { 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 "N-[2-(diethylamino)-3-phenylpropyl]-2-[2-(3,4-dimet hoxyphenyl)-1,3-thiazol-4-yl]acetamide" }, { 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 "N-[2-(diethylamino)-3-phenylpropyl]-2-[2-(3,4-dimethoxyphe nyl)-1,3-thiazol-4-yl]acetamide" }, { 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 "N-[2-(diethylamino)-3-phenyl-propyl]-2-[2-(3,4-dimethoxyph enyl)-1,3-thiazol-4-yl]ethanamide" }, { 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 "N-[2-(diethylamino)-3-phenyl-propyl]-2-[2-(3,4-dimethoxyph enyl)thiazol-4-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H33N3O3S/c1-5-29(6-2)22(14-19-10-8-7-9-11-19)1 7-27-25(30)16-21-18-33-26(28-21)20-12-13-23(31-3)24(15-20)32-4/h7-13,15,18,22H ,5-6,14,16-17H2,1-4H3,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RBIGAQWHWUIDCI-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 { 46, 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 "467.22426310" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H33N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)C(CC1=CC=CC=C1)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC) OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)C(CC1=CC=CC=C1)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC) 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 { 919, 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 "467.22426310" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }