PC-Compound ::= { id { id cid 4115974 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27 }, aid2 { 28, 16, 17, 20, 25, 10, 13, 15, 19, 14, 15, 38, 17, 18, 19, 17, 21, 11, 14, 29, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 16, 39, 40, 23, 24, 20, 21, 22, 25, 41, 26, 42, 27, 43, 44, 28, 45, 28, 46 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 14, below 29, 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 }, conformers { { x { { 2, 10, 0 }, { 45981, 10, -4 }, { 81424, 10, -4 }, { 3675, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2057, 10, -3 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 81424, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 8726, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 36234, 10, -4 }, { 1747, 10, -3 }, { 14906, 10, -4 }, { 17596, 10, -4 }, { 24308, 10, -4 }, { 33012, 10, -4 }, { 39725, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 4269, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 8335, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 9346, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 45194, 10, -4 }, { 10194, 10, -4 }, { 28242, 10, -4 }, { -35684, 10, -4 }, { 194, 10, -4 }, { 40194, 10, -4 }, { -14806, 10, -4 }, { 25194, 10, -4 }, { 10194, 10, -4 }, { -29806, 10, -4 }, { -35684, 10, -4 }, { -45194, 10, -4 }, { -45194, 10, -4 }, { -19806, 10, -4 }, { -4806, 10, -4 }, { 194, 10, -4 }, { 15194, 10, -4 }, { 30194, 10, -4 }, { 30194, 10, -4 }, { 25194, 10, -4 }, { 15194, 10, -4 }, { 12147, 10, -4 }, { 40194, 10, -4 }, { 25194, 10, -4 }, { 20194, 10, -4 }, { 45194, 10, -4 }, { 30194, 10, -4 }, { 40194, 10, -4 }, { -25947, 10, -4 }, { -30314, 10, -4 }, { -38205, 10, -4 }, { -46483, 10, -4 }, { -5136, 10, -3 }, { -5136, 10, -3 }, { -46483, 10, -4 }, { -1398, 10, -3 }, { -20882, 10, -4 }, { -17906, 10, -4 }, { -5632, 10, -4 }, { 1271, 10, -4 }, { 6254, 10, -4 }, { 43294, 10, -4 }, { 18994, 10, -4 }, { 20194, 10, -4 }, { 51394, 10, -4 }, { 27094, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 8, 9, 9, 10, 18, 18, 19, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 20, 25, 17, 19, 17, 21, 29, 23, 24, 20, 21, 22, 25, 26, 27, 28, 28 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 628, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B3000640000000000000000000000000122400000304000 00000000004001C000001E0610000000081EE5D026B1C183C00408AC0025527400831081650F10 49889D0866C80A203AE1DF9187218C649600F8C947981002000000400000000000000080000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[3-(4-chlorophenyl)-4-oxo-thieno[3,2-d]pyrimidin-2-yl]sulf anyl-N-(tetrahydrofuran-2-ylmethyl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[3-(4-chlorophenyl)-4-oxo-2-thieno[3,2-d]pyrimidinyl]thio ]-N-(2-oxolanylmethyl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[3-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfa nyl-N-(oxolan-2-ylmethyl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[3-(4-chlorophenyl)-4-oxidanylidene-thieno[3,2-d]pyrimidin -2-yl]sulfanyl-N-(oxolan-2-ylmethyl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[3-(4-chlorophenyl)-4-keto-thieno[3,2-d]pyrimidin-2-yl]th io]-N-(tetrahydrofurfuryl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C19H18ClN3O3S2/c20-12-3-5-13(6-4-12)23-18(25)17-15( 7-9-27-17)22-19(23)28-11-16(24)21-10-14-2-1-8-26-14/h3-7,9,14H,1-2,8,10-11H2,( H,21,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "QVAZFKZZDSAKIO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 435047811, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C19H18ClN3O3S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 43594752, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC(OC1)CNC(=O)CSC2=NC3=C(C(=O)N2C4=CC=C(C=C4)Cl)SC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CC(OC1)CNC(=O)CSC2=NC3=C(C(=O)N2C4=CC=C(C=C4)Cl)SC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 125, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 435047811, 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 } }