PC-Compound ::= { id { id cid 60620005 }, 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 }, 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, 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, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 32, 32 }, aid2 { 24, 25, 16, 28, 32, 30, 32, 8, 11, 14, 13, 16, 46, 23, 25, 9, 13, 33, 10, 34, 35, 12, 36, 37, 12, 38, 39, 40, 41, 42, 43, 15, 44, 45, 17, 18, 19, 20, 47, 21, 48, 23, 49, 50, 22, 51, 22, 52, 53, 24, 54, 26, 27, 29, 28, 55, 30, 31, 56, 31, 57, 58, 59 }, 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, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 13, below 33, 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 }, conformers { { x { { 99443, 10, -4 }, { 77861, 10, -4 }, { 144021, 10, -4 }, { 144021, 10, -4 }, { 55714, 10, -4 }, { 79671, 10, -4 }, { 107533, 10, -4 }, { 65659, 10, -4 }, { 71537, 10, -4 }, { 67469, 10, -4 }, { 51646, 10, -4 }, { 57524, 10, -4 }, { 69726, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 83739, 10, -4 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 93684, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 97751, 10, -4 }, { 92751, 10, -4 }, { 108578, 10, -4 }, { 117238, 10, -4 }, { 125899, 10, -4 }, { 134559, 10, -4 }, { 117238, 10, -4 }, { 134559, 10, -4 }, { 125899, 10, -4 }, { 149857, 10, -4 }, { 62014, 10, -4 }, { 75844, 10, -4 }, { 76677, 10, -4 }, { 73485, 10, -4 }, { 67037, 10, -4 }, { 47339, 10, -4 }, { 46506, 10, -4 }, { 59233, 10, -4 }, { 51952, 10, -4 }, { 6371, 10, -3 }, { 70159, 10, -4 }, { 48127, 10, -4 }, { 55408, 10, -4 }, { 83316, 10, -4 }, { 36534, 10, -4 }, { 39467, 10, -4 }, { 997, 10, -2 }, { 93251, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 }, { 86585, 10, -4 }, { 125899, 10, -4 }, { 111869, 10, -4 }, { 125899, 10, -4 }, { 154466, 10, -4 }, { 154466, 10, -4 } }, y { { -23964, 10, -4 }, { -5781, 10, -4 }, { -21849, 10, -4 }, { -37943, 10, -4 }, { 2267, 10, -3 }, { 11444, 10, -4 }, { -9951, 10, -4 }, { 21625, 10, -4 }, { 29715, 10, -4 }, { 38851, 10, -4 }, { 31806, 10, -4 }, { 39896, 10, -4 }, { 1249, 10, -3 }, { 1458, 10, -3 }, { 15626, 10, -4 }, { 2309, 10, -4 }, { 7535, 10, -4 }, { 24761, 10, -4 }, { 1264, 10, -4 }, { 8581, 10, -4 }, { 25806, 10, -4 }, { 17716, 10, -4 }, { -7872, 10, -4 }, { -16532, 10, -4 }, { -19896, 10, -4 }, { -24896, 10, -4 }, { -19896, 10, -4 }, { -24896, 10, -4 }, { -34896, 10, -4 }, { -34896, 10, -4 }, { -39896, 10, -4 }, { -29896, 10, -4 }, { 16609, 10, -4 }, { 25255, 10, -4 }, { 33182, 10, -4 }, { 40351, 10, -4 }, { 45036, 10, -4 }, { 36266, 10, -4 }, { 28339, 10, -4 }, { 45856, 10, -4 }, { 42614, 10, -4 }, { 1099, 10, -3 }, { 6305, 10, -4 }, { 862, 10, -3 }, { 11862, 10, -4 }, { 1646, 10, -3 }, { 1871, 10, -4 }, { 29777, 10, -4 }, { 2764, 10, -4 }, { 7449, 10, -4 }, { 3565, 10, -4 }, { 3147, 10, -3 }, { 18364, 10, -4 }, { -1718, 10, -3 }, { -13696, 10, -4 }, { -37996, 10, -4 }, { -46096, 10, -4 }, { -34043, 10, -4 }, { -25749, 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, 17, 18, 20, 21, 23, 26, 26, 27, 28, 29, 30 }, aid2 { 24, 25, 23, 25, 13, 17, 18, 20, 21, 22, 22, 24, 27, 29, 28, 30, 31, 31 } } } } } }, 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 { 617, 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 '00000371E07B30004000000000000000000000000001624000003C6080 00000000004801D000001E04100000000C2CC5DE07B08F93C81408AC032572540082F8A0612A38 0888B53EAC981D66BAA4F51BB4302A64D611AEA807B0D0120E2000010000004000400002000000 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-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[(1-benzyl-2-pipe ridyl)methyl]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-(1,3-benzodioxol-5-yl)-4-thiazolyl]-N-[[1-(phenylmethyl )-2-piperidinyl]methyl]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-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(1-benzylpi peridin-2-yl)methyl]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-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[[1-(phenylm ethyl)piperidin-2-yl]methyl]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-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[(1-benzyl-2-pipe ridyl)methyl]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/C25H27N3O3S/c29-24(26-14-21-8-4-5-11-28(21)15-18-6- 2-1-3-7-18)13-20-16-32-25(27-20)19-9-10-22-23(12-19)31-17-30-22/h1-3,6-7,9-10, 12,16,21H,4-5,8,11,13-15,17H2,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "SJSIPQZIKKUVCD-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 { 41, 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 { 449177313, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C25H27N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 44956518, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1CCN(C(C1)CNC(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1CCN(C(C1)CNC(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5" }, { 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 { 449177313, 10, -6 } } }, count { heavy-atom 32, 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 } }