PC-Compounds ::= { { id { id cid 60515838 }, 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, 67, 68, 69, 70 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 26, 27, 23, 31, 34, 32, 35, 11, 12, 15, 22, 23, 58, 25, 26, 10, 11, 13, 36, 10, 12, 14, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 16, 50, 51, 17, 18, 19, 52, 20, 53, 21, 54, 21, 55, 22, 56, 57, 24, 25, 59, 60, 27, 28, 61, 29, 30, 31, 62, 33, 63, 32, 33, 64, 65, 66, 67, 68, 69, 70 }, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, 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 10, top 11, bottom 13, below 36, parity any, type tetrahedral }, tetrahedral { center 9, above 10, top 12, bottom 14, below 37, 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, 67, 68, 69, 70 }, conformers { { x { { 63844, 10, -4 }, { 58888, 10, -4 }, { 38433, 10, -4 }, { 55753, 10, -4 }, { 27688, 10, -4 }, { 43065, 10, -4 }, { 47663, 10, -4 }, { 41701, 10, -4 }, { 25878, 10, -4 }, { 35823, 10, -4 }, { 37634, 10, -4 }, { 2181, 10, -3 }, { 51646, 10, -4 }, { 2, 10, 0 }, { 23621, 10, -4 }, { 29499, 10, -4 }, { 39444, 10, -4 }, { 25431, 10, -4 }, { 45322, 10, -4 }, { 31309, 10, -4 }, { 41254, 10, -4 }, { 47132, 10, -4 }, { 48943, 10, -4 }, { 44876, 10, -4 }, { 50753, 10, -4 }, { 55753, 10, -4 }, { 60753, 10, -4 }, { 55753, 10, -4 }, { 47093, 10, -4 }, { 64414, 10, -4 }, { 47093, 10, -4 }, { 55753, 10, -4 }, { 64414, 10, -4 }, { 29773, 10, -4 }, { 64414, 10, -4 }, { 45345, 10, -4 }, { 284, 10, -2 }, { 41396, 10, -4 }, { 34114, 10, -4 }, { 37201, 10, -4 }, { 43649, 10, -4 }, { 1667, 10, -3 }, { 17504, 10, -4 }, { 52294, 10, -4 }, { 57812, 10, -4 }, { 50998, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 }, { 18481, 10, -4 }, { 19314, 10, -4 }, { 41966, 10, -4 }, { 19265, 10, -4 }, { 51488, 10, -4 }, { 28788, 10, -4 }, { 52272, 10, -4 }, { 51439, 10, -4 }, { 36899, 10, -4 }, { 39736, 10, -4 }, { 40569, 10, -4 }, { 64398, 10, -4 }, { 41724, 10, -4 }, { 69783, 10, -4 }, { 69783, 10, -4 }, { 32873, 10, -4 }, { 24403, 10, -4 }, { 26673, 10, -4 }, { 61314, 10, -4 }, { 69783, 10, -4 }, { 67514, 10, -4 } }, y { { -29948, 10, -4 }, { -2166, 10, -4 }, { -65826, 10, -4 }, { -75826, 10, -4 }, { 5551, 10, -3 }, { 4878, 10, -4 }, { -29948, 10, -4 }, { 65691, 10, -4 }, { 72736, 10, -4 }, { 73781, 10, -4 }, { 56555, 10, -4 }, { 636, 10, -2 }, { 66736, 10, -4 }, { 80826, 10, -4 }, { 46374, 10, -4 }, { 38284, 10, -4 }, { 3933, 10, -3 }, { 29149, 10, -4 }, { 31239, 10, -4 }, { 21059, 10, -4 }, { 22104, 10, -4 }, { 14014, 10, -4 }, { -3212, 10, -4 }, { -12347, 10, -4 }, { -20437, 10, -4 }, { -35826, 10, -4 }, { -20437, 10, -4 }, { -45826, 10, -4 }, { -50826, 10, -4 }, { -50826, 10, -4 }, { -60826, 10, -4 }, { -65826, 10, -4 }, { -60826, 10, -4 }, { -60826, 10, -4 }, { -80826, 10, -4 }, { 60675, 10, -4 }, { 784, 10, -2 }, { 76499, 10, -4 }, { 79741, 10, -4 }, { 5037, 10, -3 }, { 55055, 10, -4 }, { 67067, 10, -4 }, { 5914, 10, -3 }, { 6057, 10, -3 }, { 67384, 10, -4 }, { 72902, 10, -4 }, { 8447, 10, -3 }, { 85842, 10, -4 }, { 77182, 10, -4 }, { 49842, 10, -4 }, { 41915, 10, -4 }, { 44994, 10, -4 }, { 28501, 10, -4 }, { 31888, 10, -4 }, { 15395, 10, -4 }, { 10547, 10, -4 }, { 18474, 10, -4 }, { 423, 10, -3 }, { -888, 10, -3 }, { -16807, 10, -4 }, { -15422, 10, -4 }, { -47726, 10, -4 }, { -47726, 10, -4 }, { -63926, 10, -4 }, { -55456, 10, -4 }, { -57726, 10, -4 }, { -66195, 10, -4 }, { -86195, 10, -4 }, { -83926, 10, -4 }, { -75456, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 9, 16, 16, 17, 18, 19, 20, 25, 28, 28, 29, 30, 31, 32 }, aid2 { 26, 27, 25, 26, 13, 14, 17, 18, 19, 20, 21, 21, 27, 29, 30, 31, 33, 32, 33 } } } } } }, 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 { 649, 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 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 "2021.05.07" }, value binary '00000371F07B30004000000000000000000000000001600000003C60 8000000000000001D000001E04100000000D0CC5DE06B28793C81408AC032572540082F8A0612A 380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0120E6000010000004000C000020000 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 "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[[4-[(3,5-dimeth yl-1-piperidyl)methyl]phenyl]methyl]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 "2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[[4-[(3,5-dimeth yl-1-piperidinyl)methyl]phenyl]methyl]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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[[4- [(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[[4-[(3,5-d imethylpiperidin-1-yl)methyl]phenyl]methyl]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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[[4-[(3,5-d imethylpiperidin-1-yl)methyl]phenyl]methyl]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 "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[4-[(3,5-dimethy lpiperidino)methyl]benzyl]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/C28H35N3O3S/c1-19-11-20(2)16-31(15-19)17-22-7-5-2 1(6-8-22)14-29-27(32)13-24-18-35-28(30-24)23-9-10-25(33-3)26(12-23)34-4/h5-10, 12,18-20H,11,13-17H2,1-4H3,(H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DKHANTUNZYGHPT-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 { 49, 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 "493.23991316" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H35N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "493.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC(CN(C1)CC2=CC=C(C=C2)CNC(=O)CC3=CSC(=N3)C4=CC(=C(C=C4 )OC)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC(CN(C1)CC2=CC=C(C=C2)CNC(=O)CC3=CSC(=N3)C4=CC(=C(C=C4 )OC)OC)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 { 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 "493.23991316" } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }