PC-Compound ::= { id { id cid 69737518 }, 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, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 20, 21, 14, 27, 8, 12, 13, 11, 14, 41, 22, 27, 49, 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, 24, 25, 46, 26, 47, 26, 48, 50, 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, single, double, double, single, single, single, single, double, 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 { { 55851, 10, -4 }, { 95175, 10, -4 }, { 2, 10, 0 }, { 133585, 10, -4 }, { 101099, 10, -4 }, { 37057, 10, -4 }, { 130997, 10, -4 }, { 126219, 10, -4 }, { 118787, 10, -4 }, { 144986, 10, -4 }, { 110496, 10, -4 }, { 147574, 10, -4 }, { 113253, 10, -4 }, { 93439, 10, -4 }, { 84042, 10, -4 }, { 82305, 10, -4 }, { 76382, 10, -4 }, { 72909, 10, -4 }, { 66985, 10, -4 }, { 65248, 10, -4 }, { 48191, 10, -4 }, { 38794, 10, -4 }, { 49927, 10, -4 }, { 31133, 10, -4 }, { 42267, 10, -4 }, { 3287, 10, -3 }, { 2766, 10, -3 }, { 25924, 10, -4 }, { 128797, 10, -4 }, { 129397, 10, -4 }, { 120088, 10, -4 }, { 114728, 10, -4 }, { 122953, 10, -4 }, { 143037, 10, -4 }, { 150926, 10, -4 }, { 109741, 10, -4 }, { 153514, 10, -4 }, { 149524, 10, -4 }, { 113202, 10, -4 }, { 10711, 10, -3 }, { 100023, 10, -4 }, { 87055, 10, -4 }, { 77458, 10, -4 }, { 71832, 10, -4 }, { 62235, 10, -4 }, { 55753, 10, -4 }, { 25307, 10, -4 }, { 43343, 10, -4 }, { 41807, 10, -4 }, { 2812, 10, -3 }, { 19818, 10, -4 }, { 24847, 10, -4 }, { 3203, 10, -3 } }, y { { -6557, 10, -4 }, { 16972, 10, -4 }, { -1039, 10, -3 }, { 1684, 10, -3 }, { 696, 10, -4 }, { -13398, 10, -4 }, { 7181, 10, -4 }, { 26666, 10, -4 }, { -1476, 10, -4 }, { 2092, 10, -4 }, { 4116, 10, -4 }, { 11752, 10, -4 }, { 13728, 10, -4 }, { 7124, 10, -4 }, { 3703, 10, -4 }, { -6145, 10, -4 }, { 10131, 10, -4 }, { -9565, 10, -4 }, { 6711, 10, -4 }, { -3137, 10, -4 }, { -129, 10, -4 }, { -355, 10, -3 }, { 9719, 10, -4 }, { 2878, 10, -4 }, { 16147, 10, -4 }, { 12726, 10, -4 }, { -16818, 10, -4 }, { -26666, 10, -4 }, { -103, 10, -3 }, { 3199, 10, -3 }, { 27586, 10, -4 }, { -6163, 10, -4 }, { -6067, 10, -4 }, { -3793, 10, -4 }, { 315, 10, -4 }, { -2038, 10, -4 }, { 9974, 10, -4 }, { 17637, 10, -4 }, { 19928, 10, -4 }, { 14566, 10, -4 }, { -541, 10, -3 }, { -1013, 10, -3 }, { 16237, 10, -4 }, { -15671, 10, -4 }, { 10696, 10, -4 }, { 11839, 10, -4 }, { 758, 10, -4 }, { 22252, 10, -4 }, { -17383, 10, -4 }, { 16712, 10, -4 }, { -25589, 10, -4 }, { -32772, 10, -4 }, { -27743, 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, 25 }, aid2 { 29, 5, 16, 17, 18, 19, 20, 20, 22, 23, 24, 25, 26, 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 { 564, 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 08889D0864C8086032E09591942108609600E8C9871888008E1000000000000100200000000000 0200000000000000'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-(2-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-[(2-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-(2-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-(2-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-[(2-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)23-20-4-2-3-5-21(20)28-19-8-6- 17(7-9-19)22(27)24-18-12-16-10-11-25(13-16)14-18/h2-9,16,18H,10-14H2,1H3,(H,23 ,26)(H,24,27)/t16-,18-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "OKRSFANOCALLLB-SJLPKXTDSA-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=CC=C1SC2=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=CC=C1SC2=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 } }