PC-Compounds ::= { { id { id cid 60552446 }, 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, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 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, 8, 14, 15, 19, 23, 58, 25, 27, 9, 10, 36, 11, 37, 38, 12, 39, 40, 13, 41, 42, 13, 43, 44, 45, 46, 16, 47, 48, 49, 50, 51, 17, 18, 19, 20, 21, 52, 53, 54, 22, 55, 22, 56, 57, 24, 25, 59, 60, 26, 61, 28, 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, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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 { { 84627, 10, -4 }, { 79671, 10, -4 }, { 59216, 10, -4 }, { 76537, 10, -4 }, { 3808, 10, -3 }, { 63848, 10, -4 }, { 68446, 10, -4 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 48025, 10, -4 }, { 32202, 10, -4 }, { 52092, 10, -4 }, { 62038, 10, -4 }, { 46215, 10, -4 }, { 67916, 10, -4 }, { 66105, 10, -4 }, { 50282, 10, -4 }, { 60227, 10, -4 }, { 69726, 10, -4 }, { 65659, 10, -4 }, { 71537, 10, -4 }, { 81537, 10, -4 }, { 76537, 10, -4 }, { 76537, 10, -4 }, { 67876, 10, -4 }, { 85197, 10, -4 }, { 67876, 10, -4 }, { 76537, 10, -4 }, { 85197, 10, -4 }, { 50556, 10, -4 }, { 85197, 10, -4 }, { 40179, 10, -4 }, { 245, 10, -2 }, { 18052, 10, -4 }, { 4503, 10, -3 }, { 44197, 10, -4 }, { 1486, 10, -3 }, { 15693, 10, -4 }, { 35391, 10, -4 }, { 41839, 10, -4 }, { 20305, 10, -4 }, { 27587, 10, -4 }, { 47593, 10, -4 }, { 54041, 10, -4 }, { 37218, 10, -4 }, { 28558, 10, -4 }, { 27186, 10, -4 }, { 40049, 10, -4 }, { 73056, 10, -4 }, { 72222, 10, -4 }, { 72271, 10, -4 }, { 46638, 10, -4 }, { 62749, 10, -4 }, { 57682, 10, -4 }, { 60519, 10, -4 }, { 61352, 10, -4 }, { 85181, 10, -4 }, { 62507, 10, -4 }, { 90566, 10, -4 }, { 90566, 10, -4 }, { 53656, 10, -4 }, { 45186, 10, -4 }, { 47456, 10, -4 }, { 82097, 10, -4 }, { 90566, 10, -4 }, { 88297, 10, -4 } }, y { { -92, 10, -2 }, { 18582, 10, -4 }, { -45078, 10, -4 }, { -55078, 10, -4 }, { 31626, 10, -4 }, { 25626, 10, -4 }, { -92, 10, -2 }, { 22491, 10, -4 }, { 21445, 10, -4 }, { 144, 10, -2 }, { 1231, 10, -3 }, { 5265, 10, -4 }, { 422, 10, -3 }, { 32671, 10, -4 }, { 39716, 10, -4 }, { 41807, 10, -4 }, { 42852, 10, -4 }, { 49897, 10, -4 }, { 34762, 10, -4 }, { 51988, 10, -4 }, { 59032, 10, -4 }, { 60078, 10, -4 }, { 17536, 10, -4 }, { 8401, 10, -4 }, { 311, 10, -4 }, { 311, 10, -4 }, { -15078, 10, -4 }, { -25078, 10, -4 }, { -30078, 10, -4 }, { -30078, 10, -4 }, { -40078, 10, -4 }, { -45078, 10, -4 }, { -40078, 10, -4 }, { -40078, 10, -4 }, { -60078, 10, -4 }, { 23139, 10, -4 }, { 2763, 10, -3 }, { 22945, 10, -4 }, { 10934, 10, -4 }, { 1886, 10, -3 }, { 15777, 10, -4 }, { 785, 10, -3 }, { -92, 10, -3 }, { 3765, 10, -4 }, { 1502, 10, -4 }, { -174, 10, -3 }, { 26486, 10, -4 }, { 31171, 10, -4 }, { 4336, 10, -3 }, { 44732, 10, -4 }, { 36072, 10, -4 }, { 49249, 10, -4 }, { 31295, 10, -4 }, { 39222, 10, -4 }, { 52636, 10, -4 }, { 64048, 10, -4 }, { 65742, 10, -4 }, { 24978, 10, -4 }, { 11868, 10, -4 }, { 3941, 10, -4 }, { 5327, 10, -4 }, { -26978, 10, -4 }, { -26978, 10, -4 }, { -43178, 10, -4 }, { -34708, 10, -4 }, { -36978, 10, -4 }, { -45447, 10, -4 }, { -65447, 10, -4 }, { -63178, 10, -4 }, { -54708, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 16, 16, 17, 18, 20, 21, 25, 28, 28, 29, 30, 31, 32 }, aid2 { 26, 27, 25, 27, 17, 18, 20, 21, 22, 22, 26, 29, 30, 31, 33, 32, 33 } } } } } }, 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 { 647, 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 10 }, { 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 C000000000000001D000001E04100000000C2CC5DE06B28793C81408AC032572540082F8A0612A 380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0920EA0000100001040004000020000 208000000000000000'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-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-[2 -(3,4-dimethoxyphenyl)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-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-[2 -(3,4-dimethoxyphenyl)-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-[[cyclohexyl(methyl)amino]methyl]phenyl]methy l]-2-[2-(3,4-dimethoxyphenyl)-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-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-[2 -(3,4-dimethoxyphenyl)-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-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-[2 -(3,4-dimethoxyphenyl)-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-[[cyclohexyl(methyl)amino]methyl]benzyl]-2-[2-(3,4-di methoxyphenyl)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/C28H35N3O3S/c1-31(24-11-5-4-6-12-24)18-22-10-8-7- 9-21(22)17-29-27(32)16-23-19-35-28(30-23)20-13-14-25(33-2)26(15-20)34-3/h7-10, 13-15,19,24H,4-6,11-12,16-18H2,1-3H3,(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 "COYUWNBXKHXILA-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 "CN(CC1=CC=CC=C1CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC)C4CC CCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CC1=CC=CC=C1CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC)C4CC CCC4" }, { 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 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }