PC-Compound ::= { id { id cid 69736748 }, 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 }, element { s, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28 }, aid2 { 20, 21, 14, 27, 8, 12, 13, 11, 14, 41, 24, 27, 50, 8, 9, 10, 29, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 15, 16, 17, 18, 42, 19, 43, 20, 44, 20, 45, 22, 23, 25, 46, 26, 47, 25, 26, 48, 49, 28, 51, 52, 53 }, order { single, single, double, 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, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 13, bottom 9, below 36, parity counterclockwise, 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 }, conformers { { x { { 67699, 10, -4 }, { 107023, 10, -4 }, { 25924, 10, -4 }, { 145433, 10, -4 }, { 112947, 10, -4 }, { 37057, 10, -4 }, { 142845, 10, -4 }, { 138067, 10, -4 }, { 130635, 10, -4 }, { 156834, 10, -4 }, { 122344, 10, -4 }, { 159422, 10, -4 }, { 125101, 10, -4 }, { 105287, 10, -4 }, { 9589, 10, -3 }, { 8823, 10, -3 }, { 94153, 10, -4 }, { 78833, 10, -4 }, { 84756, 10, -4 }, { 77096, 10, -4 }, { 60039, 10, -4 }, { 50642, 10, -4 }, { 61775, 10, -4 }, { 44718, 10, -4 }, { 42981, 10, -4 }, { 54115, 10, -4 }, { 2766, 10, -3 }, { 2, 10, 0 }, { 140645, 10, -4 }, { 141245, 10, -4 }, { 131935, 10, -4 }, { 126576, 10, -4 }, { 134801, 10, -4 }, { 154885, 10, -4 }, { 162774, 10, -4 }, { 121589, 10, -4 }, { 165362, 10, -4 }, { 161372, 10, -4 }, { 12505, 10, -3 }, { 118957, 10, -4 }, { 111871, 10, -4 }, { 89306, 10, -4 }, { 98903, 10, -4 }, { 74083, 10, -4 }, { 8368, 10, -3 }, { 49565, 10, -4 }, { 67601, 10, -4 }, { 37155, 10, -4 }, { 55191, 10, -4 }, { 38134, 10, -4 }, { 23985, 10, -4 }, { 1525, 10, -3 }, { 16015, 10, -4 } }, y { { -15108, 10, -4 }, { 8421, 10, -4 }, { -2665, 10, -4 }, { 8289, 10, -4 }, { -7855, 10, -4 }, { 10604, 10, -4 }, { -137, 10, -3 }, { 18115, 10, -4 }, { -10027, 10, -4 }, { -6458, 10, -4 }, { -4435, 10, -4 }, { 3201, 10, -4 }, { 5178, 10, -4 }, { -1427, 10, -4 }, { -4847, 10, -4 }, { 1581, 10, -4 }, { -14695, 10, -4 }, { -1839, 10, -4 }, { -18115, 10, -4 }, { -11688, 10, -4 }, { -868, 10, -3 }, { -121, 10, -2 }, { 1168, 10, -4 }, { 4176, 10, -4 }, { -5672, 10, -4 }, { 7596, 10, -4 }, { 7184, 10, -4 }, { 13611, 10, -4 }, { -958, 10, -3 }, { 23439, 10, -4 }, { 19035, 10, -4 }, { -14714, 10, -4 }, { -14618, 10, -4 }, { -12344, 10, -4 }, { -8236, 10, -4 }, { -10588, 10, -4 }, { 1423, 10, -4 }, { 9087, 10, -4 }, { 11378, 10, -4 }, { 6016, 10, -4 }, { -13961, 10, -4 }, { 7687, 10, -4 }, { -1868, 10, -3 }, { 2146, 10, -4 }, { -24221, 10, -4 }, { -18206, 10, -4 }, { 3289, 10, -4 }, { -7793, 10, -4 }, { 13702, 10, -4 }, { 1671, 10, -3 }, { 18361, 10, -4 }, { 17597, 10, -4 }, { 8862, 10, -4 } }, style { annotation { wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 11, 15, 15, 16, 17, 18, 19, 21, 21, 22, 23, 24, 24 }, aid2 { 29, 5, 16, 17, 18, 19, 20, 20, 22, 23, 25, 26, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 556, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B30004000000000000000000000000001600000003C6080 000580000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A10 0888990864C8086032E09591942108609600E8C9871888008E1004000000000000200800000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-(4-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1] octan-3-yl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[(4-acetamidophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]oc tan-3-yl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-(4-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1] octan-3-yl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-(4-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1] octan-3-yl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[(4-acetamidophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]oc tan-3-yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C22H25N3O2S/c1-15(26)23-18-4-8-21(9-5-18)28-20-6-2- 17(3-7-20)22(27)24-19-12-16-10-11-25(13-16)14-19/h2-9,16,19H,10-14H2,1H3,(H,23 ,26)(H,24,27)/t16-,19-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "XIUFIYVIIGYSOQ-VQIMIIECSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 395166748, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C22H25N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3955178, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(=O)NC1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)NC3CC4CCN(C4)C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(=O)NC1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)N[C@@H]3C[C@H]4CCN(C4 )C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 867, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 395166748, 10, -6 } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }