PC-Compound ::= { id { id cid 4186214 }, 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 }, element { s, 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, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 23, 25, 20, 27, 16, 26, 33, 34, 9, 10, 16, 26, 27, 28, 25, 27, 11, 14, 36, 12, 15, 37, 13, 40, 41, 13, 38, 39, 42, 43, 47, 48, 49, 44, 45, 46, 20, 18, 23, 24, 19, 50, 51, 21, 52, 53, 56, 57, 22, 54, 55, 23, 58, 59, 25, 26, 29, 30, 31, 60, 32, 61, 33, 62, 33, 63, 35, 64, 65, 66, 67, 68 }, order { single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 11, bottom 14, below 36, parity any, type tetrahedral }, tetrahedral { center 10, above 6, top 12, bottom 15, below 37, 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, 68 }, conformers { { x { { 45274, 10, -4 }, { 80321, 10, -4 }, { 99867, 10, -4 }, { 53923, 10, -4 }, { 93979, 10, -4 }, { 96201, 10, -4 }, { 67328, 10, -4 }, { 63518, 10, -4 }, { 105974, 10, -4 }, { 89481, 10, -4 }, { 109028, 10, -4 }, { 92535, 10, -4 }, { 102308, 10, -4 }, { 112694, 10, -4 }, { 79708, 10, -4 }, { 93148, 10, -4 }, { 40274, 10, -4 }, { 33424, 10, -4 }, { 23219, 10, -4 }, { 83374, 10, -4 }, { 2, 10, 0 }, { 27029, 10, -4 }, { 37183, 10, -4 }, { 50274, 10, -4 }, { 53364, 10, -4 }, { 57123, 10, -4 }, { 70547, 10, -4 }, { 73991, 10, -4 }, { 70864, 10, -4 }, { 8378, 10, -3 }, { 77527, 10, -4 }, { 90443, 10, -4 }, { 87316, 10, -4 }, { 90852, 10, -4 }, { 97515, 10, -4 }, { 103379, 10, -4 }, { 86886, 10, -4 }, { 92294, 10, -4 }, { 86392, 10, -4 }, { 114513, 10, -4 }, { 112826, 10, -4 }, { 107553, 10, -4 }, { 99963, 10, -4 }, { 78395, 10, -4 }, { 73648, 10, -4 }, { 8102, 10, -3 }, { 108103, 10, -4 }, { 116861, 10, -4 }, { 117286, 10, -4 }, { 3116, 10, -3 }, { 38724, 10, -4 }, { 17081, 10, -4 }, { 23034, 10, -4 }, { 16208, 10, -4 }, { 14518, 10, -4 }, { 83134, 10, -4 }, { 77231, 10, -4 }, { 29426, 10, -4 }, { 21806, 10, -4 }, { 64795, 10, -4 }, { 85719, 10, -4 }, { 75588, 10, -4 }, { 96512, 10, -4 }, { 85389, 10, -4 }, { 87016, 10, -4 }, { 92891, 10, -4 }, { 101645, 10, -4 }, { 102138, 10, -4 } }, y { { 18426, 10, -4 }, { 9301, 10, -4 }, { 13534, 10, -4 }, { -14284, 10, -4 }, { -32551, 10, -4 }, { 30462, 10, -4 }, { -2723, 10, -4 }, { 14871, 10, -4 }, { 32579, 10, -4 }, { 37868, 10, -4 }, { 42101, 10, -4 }, { 4739, 10, -3 }, { 49507, 10, -4 }, { 25174, 10, -4 }, { 35751, 10, -4 }, { 2094, 10, -3 }, { 3038, 10, -4 }, { -481, 10, -3 }, { -2723, 10, -4 }, { 18823, 10, -4 }, { 7184, 10, -4 }, { 14871, 10, -4 }, { 12548, 10, -4 }, { 3038, 10, -4 }, { 12548, 10, -4 }, { -481, 10, -3 }, { 7184, 10, -4 }, { -1018, 10, -3 }, { -19678, 10, -4 }, { -8138, 10, -4 }, { -27136, 10, -4 }, { -15596, 10, -4 }, { -25094, 10, -4 }, { -4205, 10, -3 }, { -49507, 10, -4 }, { 24485, 10, -4 }, { 29774, 10, -4 }, { 53586, 10, -4 }, { 48229, 10, -4 }, { 39212, 10, -4 }, { 47002, 10, -4 }, { 52813, 10, -4 }, { 55247, 10, -4 }, { 41811, 10, -4 }, { 34439, 10, -4 }, { 29692, 10, -4 }, { 21007, 10, -4 }, { 20582, 10, -4 }, { 2934, 10, -3 }, { -10582, 10, -4 }, { -8027, 10, -4 }, { -3601, 10, -4 }, { -892, 10, -3 }, { 12089, 10, -4 }, { 4287, 10, -4 }, { 25018, 10, -4 }, { 19662, 10, -4 }, { 20589, 10, -4 }, { 1821, 10, -3 }, { -20944, 10, -4 }, { -2249, 10, -4 }, { -33025, 10, -4 }, { -1433, 10, -3 }, { -39118, 10, -4 }, { -46921, 10, -4 }, { -53638, 10, -4 }, { -54131, 10, -4 }, { -45376, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 8, 9, 10, 17, 17, 24, 24, 28, 28, 29, 30, 31, 32 }, aid2 { 23, 25, 26, 27, 25, 27, 36, 37, 23, 24, 25, 26, 29, 30, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 806, 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 0 }, { 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 6 }, { 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 '00000371F07B30006000000000000000000000000001200000003C6081 00000000004801C000001E04000000000C2CE5D806B3C783000408AC0225527400831881652A10 0988110E6CC80C263AE4FD9B8639A8E4C611E8E947B8C8C08E8040000000000000008000000008 0000000000000000'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-(2,6-dimethyl-1-piperidyl)-2-oxo-ethyl]sulfanyl-3-(4-et hoxyphenyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one" }, { 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-(2,6-dimethyl-1-piperidinyl)-2-oxoethyl]thio]-3-(4-eth oxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one" }, { 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-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-e thoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one" }, { 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-(2,6-dimethylpiperidin-1-yl)-2-oxidanylidene-ethyl]sulf anyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one" }, { 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-(2,6-dimethylpiperidino)-2-keto-ethyl]thio]-3-p-phenet yl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C27H33N3O3S2/c1-4-33-20-14-12-19(13-15-20)30-26(32) 24-21-10-5-6-11-22(21)35-25(24)28-27(30)34-16-23(31)29-17(2)8-7-9-18(29)3/h12- 15,17-18H,4-11,16H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "XSMVABOOCARDLP-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 { 62, 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 { 511196334, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C27H33N3O3S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 51169922, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)N4C(CCCC4C)C)SC5=C3CC CC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)N4C(CCCC4C)C)SC5=C3CC CC5" }, { 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 { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 511196334, 10, -6 } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }