PC-Compound ::= { id { id cid 60551529 }, 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 }, 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, 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, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 25, 26, 19, 30, 33, 32, 34, 11, 12, 13, 15, 19, 50, 24, 26, 9, 10, 14, 35, 11, 38, 39, 12, 36, 37, 42, 43, 40, 41, 15, 16, 44, 45, 46, 47, 48, 49, 17, 18, 20, 51, 21, 52, 23, 22, 53, 22, 54, 55, 24, 56, 57, 25, 58, 27, 28, 29, 30, 59, 31, 60, 32, 32, 61, 62, 63, 64, 65, 66, 67 }, 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, double, single, single, single, double, single, single, double, 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 13, above 5, top 15, bottom 16, below 44, 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 }, conformers { { x { { 72425, 10, -4 }, { 67469, 10, -4 }, { 47014, 10, -4 }, { 64334, 10, -4 }, { 53903, 10, -4 }, { 51646, 10, -4 }, { 56244, 10, -4 }, { 62038, 10, -4 }, { 67916, 10, -4 }, { 52092, 10, -4 }, { 63848, 10, -4 }, { 48025, 10, -4 }, { 49836, 10, -4 }, { 66105, 10, -4 }, { 55714, 10, -4 }, { 3989, 10, -3 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 57524, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 2, 10, 0 }, { 53457, 10, -4 }, { 59334, 10, -4 }, { 69334, 10, -4 }, { 64334, 10, -4 }, { 64334, 10, -4 }, { 55674, 10, -4 }, { 72995, 10, -4 }, { 55674, 10, -4 }, { 72995, 10, -4 }, { 64334, 10, -4 }, { 38354, 10, -4 }, { 72995, 10, -4 }, { 58393, 10, -4 }, { 52525, 10, -4 }, { 46077, 10, -4 }, { 73056, 10, -4 }, { 72222, 10, -4 }, { 42885, 10, -4 }, { 43718, 10, -4 }, { 63416, 10, -4 }, { 69864, 10, -4 }, { 56002, 10, -4 }, { 71769, 10, -4 }, { 68627, 10, -4 }, { 60441, 10, -4 }, { 60854, 10, -4 }, { 6002, 10, -3 }, { 4548, 10, -3 }, { 39467, 10, -4 }, { 36534, 10, -4 }, { 23356, 10, -4 }, { 20423, 10, -4 }, { 13834, 10, -4 }, { 48317, 10, -4 }, { 4915, 10, -3 }, { 72979, 10, -4 }, { 50305, 10, -4 }, { 78364, 10, -4 }, { 78364, 10, -4 }, { 41454, 10, -4 }, { 32984, 10, -4 }, { 35254, 10, -4 }, { 69895, 10, -4 }, { 78364, 10, -4 }, { 76095, 10, -4 } }, y { { -18858, 10, -4 }, { 8924, 10, -4 }, { -54736, 10, -4 }, { -64736, 10, -4 }, { 4233, 10, -3 }, { 15968, 10, -4 }, { -18858, 10, -4 }, { 606, 10, -2 }, { 5251, 10, -3 }, { 59555, 10, -4 }, { 43375, 10, -4 }, { 5042, 10, -3 }, { 33194, 10, -4 }, { 69736, 10, -4 }, { 25104, 10, -4 }, { 32149, 10, -4 }, { 23013, 10, -4 }, { 40239, 10, -4 }, { 7878, 10, -4 }, { 21968, 10, -4 }, { 39194, 10, -4 }, { 30058, 10, -4 }, { -1257, 10, -4 }, { -9347, 10, -4 }, { -9347, 10, -4 }, { -24736, 10, -4 }, { -34736, 10, -4 }, { -39736, 10, -4 }, { -39736, 10, -4 }, { -49736, 10, -4 }, { -49736, 10, -4 }, { -54736, 10, -4 }, { -49736, 10, -4 }, { -69736, 10, -4 }, { 65616, 10, -4 }, { 6574, 10, -3 }, { 61055, 10, -4 }, { 49043, 10, -4 }, { 5697, 10, -3 }, { 53887, 10, -4 }, { 4596, 10, -3 }, { 3719, 10, -3 }, { 41875, 10, -4 }, { 33842, 10, -4 }, { 67214, 10, -4 }, { 754, 10, -2 }, { 72258, 10, -4 }, { 21637, 10, -4 }, { 29564, 10, -4 }, { 1532, 10, -3 }, { 17997, 10, -4 }, { 45903, 10, -4 }, { 16304, 10, -4 }, { 4421, 10, -3 }, { 2941, 10, -3 }, { 221, 10, -3 }, { -5717, 10, -4 }, { -4332, 10, -4 }, { -36636, 10, -4 }, { -36636, 10, -4 }, { -52836, 10, -4 }, { -44366, 10, -4 }, { -46636, 10, -4 }, { -55105, 10, -4 }, { -75105, 10, -4 }, { -72836, 10, -4 }, { -64366, 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, 13, 16, 16, 17, 18, 20, 21, 24, 27, 27, 28, 29, 30, 31 }, aid2 { 25, 26, 24, 26, 15, 17, 18, 20, 21, 22, 22, 25, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 624, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371F07B30004000000000000000000000000001600000003C6080 00000000000001D000001E04100000000D2CC5DE06B28793C81408AC032572540082F8A0612A38 0888B53EAC980D66BAA4F51B94302A64D611AAA807B0D0920E2000010000004000400002000000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-(4-methyl-1-pip eridyl)-2-phenyl-ethyl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[2-(4-methyl-1-pip eridinyl)-2-phenylethyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-methylp iperidin-1-yl)-2-phenylethyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-methylp iperidin-1-yl)-2-phenyl-ethyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-(4-methylpiperi dino)-2-phenyl-ethyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C27H33N3O3S/c1-19-11-13-30(14-12-19)23(20-7-5-4-6-8 -20)17-28-26(31)16-22-18-34-27(29-22)21-9-10-24(32-2)25(15-21)33-3/h4-10,15,18 -19,23H,11-14,16-17H2,1-3H3,(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "QVAHSSSTSBDQIJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 47, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 479224263, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C27H33N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 47963422, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1CCN(CC1)C(CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC)C4=CC=CC =C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1CCN(CC1)C(CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC)C4=CC=CC =C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 919, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 479224263, 10, -6 } } }, count { heavy-atom 34, 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 2 } }