PC-Compound ::= { id { id cid 60614081 }, 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 }, 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, 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, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 14, 18, 16, 24, 27, 26, 28, 11, 12, 13, 14, 17, 16, 19, 42, 9, 10, 14, 29, 11, 32, 33, 12, 30, 31, 36, 37, 34, 35, 15, 16, 38, 39, 40, 41, 18, 20, 43, 21, 44, 45, 46, 47, 48, 22, 23, 24, 49, 25, 50, 26, 26, 51, 52, 53, 54, 55, 56, 57 }, order { 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, single, single, single, single, double, single, single, single, single, single, single, 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 38, 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 }, conformers { { x { { 115738, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 107648, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 117429, 10, -4 }, { 122429, 10, -4 }, { 63301, 10, -4 }, { 121497, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 71962, 10, -4 }, { 60201, 10, -4 }, { 57932, 10, -4 }, { 66401, 10, -4 }, { 57932, 10, -4 }, { 128595, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 115833, 10, -4 }, { 124018, 10, -4 }, { 127161, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -25353, 10, -4 }, { 558, 10, -3 }, { 4558, 10, -3 }, { 3558, 10, -3 }, { -1442, 10, -3 }, { -39365, 10, -4 }, { 558, 10, -3 }, { -2442, 10, -3 }, { -2942, 10, -3 }, { -1442, 10, -3 }, { -2442, 10, -3 }, { -942, 10, -3 }, { -942, 10, -3 }, { -2942, 10, -3 }, { -1442, 10, -3 }, { 58, 10, -3 }, { -41444, 10, -4 }, { -32784, 10, -4 }, { 1558, 10, -3 }, { -5058, 10, -3 }, { 2058, 10, -3 }, { 3058, 10, -3 }, { 1558, 10, -3 }, { 3558, 10, -3 }, { 2058, 10, -3 }, { 3058, 10, -3 }, { 5058, 10, -3 }, { 3058, 10, -3 }, { -3062, 10, -3 }, { -15497, 10, -4 }, { -8594, 10, -4 }, { -3417, 10, -3 }, { -3417, 10, -3 }, { -4671, 10, -4 }, { -4671, 10, -4 }, { -23344, 10, -4 }, { -30246, 10, -4 }, { -1562, 10, -3 }, { -9051, 10, -4 }, { -1752, 10, -3 }, { -1979, 10, -3 }, { 248, 10, -3 }, { -32136, 10, -4 }, { 14503, 10, -4 }, { 21406, 10, -4 }, { -53102, 10, -4 }, { -56244, 10, -4 }, { -48058, 10, -4 }, { 3368, 10, -3 }, { 938, 10, -3 }, { 1748, 10, -3 }, { 4521, 10, -3 }, { 5368, 10, -3 }, { 55949, 10, -4 }, { 35949, 10, -4 }, { 2748, 10, -3 }, { 2521, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 13, 17, 21, 21, 22, 23, 24, 25 }, aid2 { 14, 18, 14, 17, 15, 18, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 501, 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 7 }, { 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 '00000371E07B30004000000000000000000000000001600000003C4000 00000000000001C000001E04100000000D2CC5DE06B28793C81408AC032572540082F8A0612A38 088895BEAC880D6622A4B13B94302A64D611AAA807B0D0120E2000010000004000400002000000 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 "N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methylthiazol-2-yl)- 1-piperidyl]propanamide" }, { 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 "N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methyl-2-thiazolyl)- 1-piperidinyl]propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methyl-1,3-thiazol-2 -yl)piperidin-1-yl]propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methyl-1,3-thiazol-2 -yl)piperidin-1-yl]propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[4-(4-methylthiazol-2-yl)piperidino]-N-veratryl-propionami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C21H29N3O3S/c1-14-13-28-21(23-14)17-7-9-24(10-8-17) 15(2)20(25)22-12-16-5-6-18(26-3)19(11-16)27-4/h5-6,11,13,15,17H,7-10,12H2,1-4H 3,(H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "OBKXHDVPQQOJIH-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 { 32, 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 { 403192963, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H29N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 40353826, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CSC(=N1)C2CCN(CC2)C(C)C(=O)NCC3=CC(=C(C=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CSC(=N1)C2CCN(CC2)C(C)C(=O)NCC3=CC(=C(C=C3)OC)OC" }, { 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 { 403192963, 10, -6 } } }, count { heavy-atom 28, 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 } }