PC-Compound ::= { id { id cid 69736973 }, 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 }, element { s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 20, 13, 7, 11, 12, 10, 13, 38, 21, 47, 48, 7, 8, 9, 26, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 35, 36, 37, 14, 15, 16, 17, 39, 18, 40, 19, 41, 19, 42, 21, 22, 23, 24, 43, 25, 44, 25, 45, 46 }, order { 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, 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 } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 12, bottom 8, below 33, 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 }, conformers { { x { { 44718, 10, -4 }, { 84042, 10, -4 }, { 122452, 10, -4 }, { 89966, 10, -4 }, { 25924, 10, -4 }, { 119864, 10, -4 }, { 115086, 10, -4 }, { 107653, 10, -4 }, { 133853, 10, -4 }, { 99363, 10, -4 }, { 136441, 10, -4 }, { 102119, 10, -4 }, { 82305, 10, -4 }, { 72909, 10, -4 }, { 71172, 10, -4 }, { 65248, 10, -4 }, { 61775, 10, -4 }, { 55851, 10, -4 }, { 54115, 10, -4 }, { 37057, 10, -4 }, { 2766, 10, -3 }, { 38794, 10, -4 }, { 2, 10, 0 }, { 31133, 10, -4 }, { 21736, 10, -4 }, { 117664, 10, -4 }, { 118264, 10, -4 }, { 108954, 10, -4 }, { 103595, 10, -4 }, { 11182, 10, -3 }, { 131904, 10, -4 }, { 139793, 10, -4 }, { 94828, 10, -4 }, { 142381, 10, -4 }, { 13839, 10, -3 }, { 102069, 10, -4 }, { 95976, 10, -4 }, { 88889, 10, -4 }, { 75922, 10, -4 }, { 66325, 10, -4 }, { 60699, 10, -4 }, { 51102, 10, -4 }, { 4462, 10, -3 }, { 14174, 10, -4 }, { 3221, 10, -3 }, { 16987, 10, -4 }, { 20098, 10, -4 }, { 30673, 10, -4 } }, y { { -11199, 10, -4 }, { 1233, 10, -3 }, { 12198, 10, -4 }, { -3946, 10, -4 }, { -18039, 10, -4 }, { 2539, 10, -4 }, { 22024, 10, -4 }, { -6118, 10, -4 }, { -2549, 10, -4 }, { -526, 10, -4 }, { 711, 10, -3 }, { 9087, 10, -4 }, { 2482, 10, -4 }, { -938, 10, -4 }, { -10786, 10, -4 }, { 549, 10, -3 }, { -14206, 10, -4 }, { 207, 10, -3 }, { -7779, 10, -4 }, { -4771, 10, -4 }, { -8191, 10, -4 }, { 5077, 10, -4 }, { -1763, 10, -4 }, { 11505, 10, -4 }, { 8085, 10, -4 }, { -5671, 10, -4 }, { 27348, 10, -4 }, { 22944, 10, -4 }, { -10805, 10, -4 }, { -10709, 10, -4 }, { -8435, 10, -4 }, { -4327, 10, -4 }, { 3703, 10, -4 }, { 5332, 10, -4 }, { 12996, 10, -4 }, { 15287, 10, -4 }, { 9925, 10, -4 }, { -10052, 10, -4 }, { -14772, 10, -4 }, { 11596, 10, -4 }, { -20312, 10, -4 }, { 6055, 10, -4 }, { 7198, 10, -4 }, { -3884, 10, -4 }, { 17611, 10, -4 }, { 1207, 10, -3 }, { -2016, 10, -3 }, { -22024, 10, -4 } }, style { annotation { wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 10, 14, 14, 15, 16, 17, 18, 20, 20, 21, 22, 23, 24 }, aid2 { 26, 4, 15, 16, 17, 18, 19, 19, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 466, 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 4 }, { 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 '00000371E07B20004000000000000000000000000001600000003C6080 000580000000014000001E04100000000D28C1D80430C183C00008880225525000820000240A10 08889D0864C8086032A09591942108609600A8C9871888008E1000000000000100200000000000 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-aminophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]octa n-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-aminophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]octan- 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-aminophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]octa n-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-aminophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]octa n-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-aminophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]octan- 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/C20H23N3OS/c21-18-3-1-2-4-19(18)25-17-7-5-15(6-8-17 )20(24)22-16-11-14-9-10-23(12-14)13-16/h1-8,14,16H,9-13,21H2,(H,22,24)/t14-,16 -/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "PWHMACZUEWNZHO-GDBMZVCRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 32, 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 { 353156183, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C20H23N3OS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35348112, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CN2CC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CN2C[C@H]1C[C@H](C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N" }, { 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 { 837, 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 { 353156183, 10, -6 } } }, count { heavy-atom 25, 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 2 } }