PC-Compounds ::= { { id { id cid 22573361 }, 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 }, 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, 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, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 19, 12, 7, 11, 34, 8, 12, 35, 20, 44, 45, 9, 10, 11, 25, 8, 9, 26, 10, 27, 28, 29, 30, 31, 32, 33, 13, 14, 15, 16, 36, 17, 37, 18, 38, 18, 39, 20, 21, 22, 23, 40, 24, 41, 24, 42, 43 }, 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, 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 9, top 10, bottom 11, below 25, parity any, type tetrahedral }, tetrahedral { center 7, above 3, top 8, bottom 9, below 26, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 10, below 27, 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 }, conformers { { x { { 49886, 10, -4 }, { 61055, 10, -4 }, { 108695, 10, -4 }, { 76752, 10, -4 }, { 41434, 10, -4 }, { 97294, 10, -4 }, { 94706, 10, -4 }, { 80979, 10, -4 }, { 89928, 10, -4 }, { 77558, 10, -4 }, { 111283, 10, -4 }, { 66791, 10, -4 }, { 62564, 10, -4 }, { 683, 10, -2 }, { 52602, 10, -4 }, { 64074, 10, -4 }, { 48376, 10, -4 }, { 54112, 10, -4 }, { 39924, 10, -4 }, { 35698, 10, -4 }, { 34188, 10, -4 }, { 25736, 10, -4 }, { 24226, 10, -4 }, { 2, 10, 0 }, { 97154, 10, -4 }, { 94887, 10, -4 }, { 85298, 10, -4 }, { 93106, 10, -4 }, { 83796, 10, -4 }, { 75616, 10, -4 }, { 71701, 10, -4 }, { 117223, 10, -4 }, { 113233, 10, -4 }, { 111795, 10, -4 }, { 80309, 10, -4 }, { 74477, 10, -4 }, { 49046, 10, -4 }, { 6763, 10, -3 }, { 422, 10, -2 }, { 36808, 10, -4 }, { 23116, 10, -4 }, { 2067, 10, -3 }, { 13824, 10, -4 }, { 38813, 10, -4 }, { 4761, 10, -3 } }, y { { -23924, 10, -4 }, { 2052, 10, -3 }, { 23095, 10, -4 }, { 132, 10, -2 }, { -4205, 10, -3 }, { 37843, 10, -4 }, { 28184, 10, -4 }, { 22263, 10, -4 }, { 47669, 10, -4 }, { 3166, 10, -3 }, { 32755, 10, -4 }, { 12329, 10, -4 }, { 3266, 10, -4 }, { -4926, 10, -4 }, { 2394, 10, -4 }, { -13989, 10, -4 }, { -6669, 10, -4 }, { -14861, 10, -4 }, { -24795, 10, -4 }, { -33858, 10, -4 }, { -16604, 10, -4 }, { -3473, 10, -3 }, { -17475, 10, -4 }, { -26538, 10, -4 }, { 31644, 10, -4 }, { 21986, 10, -4 }, { 17816, 10, -4 }, { 52992, 10, -4 }, { 48588, 10, -4 }, { 37548, 10, -4 }, { 29628, 10, -4 }, { 30977, 10, -4 }, { 3864, 10, -3 }, { 17726, 10, -4 }, { 8121, 10, -4 }, { -4386, 10, -4 }, { 7473, 10, -4 }, { -19068, 10, -4 }, { -7209, 10, -4 }, { -10985, 10, -4 }, { -40349, 10, -4 }, { -12396, 10, -4 }, { -27079, 10, -4 }, { -47669, 10, -4 }, { -41509, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 8, 13, 13, 14, 15, 16, 17, 19, 19, 20, 21, 22, 23 }, aid2 { 9, 9, 4, 14, 15, 16, 17, 18, 18, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 452, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B20004000000000000000000000000001E20000003C60 80000000000000014000001E04100000000D28C1D80430C182C00008880225525000820000240A 1008889D0864C8086032A09591942108609600A8C9871888008E10000000000001002000000000 000200200000001000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(2-aminophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-y l)benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[(2-aminophenyl)thio]-N-(2-azabicyclo[2.2.1]heptan-6-yl) benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(2-aminophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]hep tan-6-yl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(2-aminophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-y l)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(2-aminophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-y l)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[(2-aminophenyl)thio]-N-(2-azabicyclo[2.2.1]heptan-6-yl) benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H21N3OS/c20-15-3-1-2-4-18(15)24-14-7-5-13(6-8- 14)19(23)22-17-10-12-9-16(17)21-11-12/h1-8,12,16-17,21H,9-11,20H2,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JNBPGMYPROGHIE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "339.14053348" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H21N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "339.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2CC(C1NC2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2CC(C1NC2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 924, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "339.14053348" } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }