PC-Compounds ::= { { id { id cid 60621768 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 25, 27, 27, 28, 29, 30, 30, 31, 32, 33, 33 }, aid2 { 26, 31, 27, 33, 28, 33, 22, 10, 12, 13, 21, 22, 54, 24, 26, 9, 10, 14, 34, 11, 35, 36, 37, 38, 12, 39, 40, 41, 42, 15, 43, 44, 45, 46, 47, 16, 17, 18, 48, 19, 49, 20, 50, 20, 51, 21, 52, 53, 23, 24, 55, 56, 31, 26, 29, 30, 28, 29, 32, 57, 32, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, 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 }, conformers { { x { { 95822, 10, -4 }, { 1404, 10, -2 }, { 1404, 10, -2 }, { 7424, 10, -3 }, { 3989, 10, -3 }, { 7605, 10, -3 }, { 103912, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 24067, 10, -4 }, { 34013, 10, -4 }, { 49836, 10, -4 }, { 2181, 10, -3 }, { 53903, 10, -4 }, { 48025, 10, -4 }, { 63848, 10, -4 }, { 52092, 10, -4 }, { 67916, 10, -4 }, { 62038, 10, -4 }, { 66105, 10, -4 }, { 80118, 10, -4 }, { 90063, 10, -4 }, { 9413, 10, -3 }, { 113617, 10, -4 }, { 104957, 10, -4 }, { 130938, 10, -4 }, { 130938, 10, -4 }, { 122278, 10, -4 }, { 113617, 10, -4 }, { 8913, 10, -3 }, { 122278, 10, -4 }, { 146236, 10, -4 }, { 19712, 10, -4 }, { 15693, 10, -4 }, { 1486, 10, -3 }, { 41839, 10, -4 }, { 35391, 10, -4 }, { 18052, 10, -4 }, { 245, 10, -2 }, { 32304, 10, -4 }, { 39585, 10, -4 }, { 55851, 10, -4 }, { 49403, 10, -4 }, { 27474, 10, -4 }, { 19289, 10, -4 }, { 16146, 10, -4 }, { 41859, 10, -4 }, { 67492, 10, -4 }, { 48448, 10, -4 }, { 74082, 10, -4 }, { 60089, 10, -4 }, { 66538, 10, -4 }, { 79695, 10, -4 }, { 96079, 10, -4 }, { 8963, 10, -3 }, { 122278, 10, -4 }, { 108248, 10, -4 }, { 82964, 10, -4 }, { 122278, 10, -4 }, { 150845, 10, -4 }, { 150845, 10, -4 } }, y { { -38712, 10, -4 }, { -36597, 10, -4 }, { -52692, 10, -4 }, { -2053, 10, -3 }, { 35328, 10, -4 }, { -3304, 10, -4 }, { -24699, 10, -4 }, { 45509, 10, -4 }, { 37419, 10, -4 }, { 44464, 10, -4 }, { 28284, 10, -4 }, { 27238, 10, -4 }, { 34283, 10, -4 }, { 54645, 10, -4 }, { 25148, 10, -4 }, { 17058, 10, -4 }, { 24102, 10, -4 }, { 7922, 10, -4 }, { 14967, 10, -4 }, { 6877, 10, -4 }, { -2259, 10, -4 }, { -12439, 10, -4 }, { -13485, 10, -4 }, { -2262, 10, -3 }, { -39645, 10, -4 }, { -34645, 10, -4 }, { -39645, 10, -4 }, { -49645, 10, -4 }, { -34645, 10, -4 }, { -49645, 10, -4 }, { -3128, 10, -3 }, { -54645, 10, -4 }, { -44645, 10, -4 }, { 46157, 10, -4 }, { 41879, 10, -4 }, { 33952, 10, -4 }, { 45964, 10, -4 }, { 50649, 10, -4 }, { 26784, 10, -4 }, { 22099, 10, -4 }, { 21278, 10, -4 }, { 2452, 10, -3 }, { 35783, 10, -4 }, { 40468, 10, -4 }, { 57166, 10, -4 }, { 60308, 10, -4 }, { 52123, 10, -4 }, { 17706, 10, -4 }, { 29118, 10, -4 }, { 2906, 10, -4 }, { 14319, 10, -4 }, { -3759, 10, -4 }, { -8444, 10, -4 }, { 1712, 10, -4 }, { -11985, 10, -4 }, { -73, 10, -2 }, { -28445, 10, -4 }, { -52745, 10, -4 }, { -31929, 10, -4 }, { -60845, 10, -4 }, { -48792, 10, -4 }, { -40497, 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, 15, 15, 16, 17, 18, 19, 24, 25, 25, 27, 27, 28, 30 }, aid2 { 26, 31, 24, 26, 14, 16, 17, 18, 19, 20, 20, 31, 29, 30, 28, 29, 32, 32 } } } } } }, 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 { 644, 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 7 }, { 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 '00000371E07B30004000000000000000000000000001624000003C60 8000000000004801D000001E04100000000D0CC5DE07B28F93C81408AC032572540082F8A0612A 380888B53EAC981D26BAA4F51BA4302A64D611AEA807B0D0120E6000010000004000C000020000 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-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[[4-[(3-methyl- 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-(1,3-benzodioxol-5-yl)-4-thiazolyl]-N-[[4-[(3-methyl- 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-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[[4 -[(3-methylpiperidin-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-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[[4-[(3-me thylpiperidin-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-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[[4-[(3-me thylpiperidin-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-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[4-[(3-methylpi peridino)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/C26H29N3O3S/c1-18-3-2-10-29(14-18)15-20-6-4-19(5- 7-20)13-27-25(30)12-22-16-33-26(28-22)21-8-9-23-24(11-21)32-17-31-23/h4-9,11,1 6,18H,2-3,10,12-15,17H2,1H3,(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 "HRHKHKLDVGJUKE-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 { 43, 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 "463.19296297" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H29N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCCN(C1)CC2=CC=C(C=C2)CNC(=O)CC3=CSC(=N3)C4=CC5=C(C=C4) OCO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCCN(C1)CC2=CC=C(C=C2)CNC(=O)CC3=CSC(=N3)C4=CC5=C(C=C4) OCO5" }, { 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 "463.19296297" } }, 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 } } }