PC-Compounds ::= { { id { id cid 51418257 }, 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 }, element { s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 6, 21, 11, 8, 11, 23, 7, 10, 21, 7, 11, 22, 9, 10, 12, 14, 15, 13, 16, 24, 17, 25, 18, 26, 19, 27, 17, 28, 29, 20, 30, 20, 31, 32 }, order { single, single, double, single, single, single, double, single, triple, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 11, bottom 7, below 22, 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 }, conformers { { x { { 3, 10, 0 }, { 38104, 10, -4 }, { 54088, 10, -4 }, { 54088, 10, -4 }, { 2, 10, 0 }, { 4, 10, 0 }, { 44339, 10, -4 }, { 61906, 10, -4 }, { 38104, 10, -4 }, { 61906, 10, -4 }, { 44339, 10, -4 }, { 70846, 10, -4 }, { 70846, 10, -4 }, { 28216, 10, -4 }, { 41757, 10, -4 }, { 79906, 10, -4 }, { 79906, 10, -4 }, { 21981, 10, -4 }, { 35522, 10, -4 }, { 25634, 10, -4 }, { 25, 10, -1 }, { 36701, 10, -4 }, { 55468, 10, -4 }, { 70774, 10, -4 }, { 70774, 10, -4 }, { 2595, 10, -3 }, { 47888, 10, -4 }, { 85264, 10, -4 }, { 85264, 10, -4 }, { 1585, 10, -3 }, { 37788, 10, -4 }, { 21768, 10, -4 } }, y { { 8317, 10, -4 }, { 25145, 10, -4 }, { 19552, 10, -4 }, { -2918, 10, -4 }, { 25638, 10, -4 }, { 8317, 10, -4 }, { -692, 10, -4 }, { 13317, 10, -4 }, { -8511, 10, -4 }, { 3317, 10, -4 }, { 17327, 10, -4 }, { 18664, 10, -4 }, { -2029, 10, -4 }, { -702, 10, -3 }, { -1782, 10, -3 }, { 13525, 10, -4 }, { 3109, 10, -4 }, { -14839, 10, -4 }, { -25638, 10, -4 }, { -24147, 10, -4 }, { 16978, 10, -4 }, { 3068, 10, -4 }, { 25597, 10, -4 }, { 24864, 10, -4 }, { -8229, 10, -4 }, { -1249, 10, -4 }, { -18744, 10, -4 }, { 16646, 10, -4 }, { -12, 10, -4 }, { -13915, 10, -4 }, { -31409, 10, -4 }, { -28995, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 8, 8, 9, 9, 10, 12, 13, 14, 15, 16, 18, 19 }, aid2 { 1, 10, 12, 14, 15, 13, 16, 17, 18, 19, 17, 20, 20 } } } } } }, 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 { 475, 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 1 }, { 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 2 }, { 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 '00000371C07B20004000000000000000000000000000000000003060 00000400000000014000001E04100000000C0885D800B0C082C00008B803257254008200002102 100888013074980860B2E09191942008609400C8C8071888808E00000000000000200000000000 000040000000000000'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 "[(3R)-2-oxo-4-phenyl-1,3-dihydro-1,5-benzodiazepin-3-yl] thiocyanate" }, { 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 "thiocyanic acid [(3R)-2-oxo-4-phenyl-1,3-dihydro-1,5-benzodiazepin-3-yl] ester" }, { 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 "[(3R)-2-oxo-4-phenyl-1,3-dihydro-1,5-benzodiazepin- 3-yl] thiocyanate" }, { 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 "[(3R)-2-oxo-4-phenyl-1,3-dihydro-1,5-benzodiazepin-3-yl] thiocyanate" }, { 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 "[(3R)-2-oxidanylidene-4-phenyl-1,3-dihydro-1,5-benzodiazep in-3-yl] thiocyanate" }, { 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 "thiocyanic acid [(3R)-2-keto-4-phenyl-1,3-dihydro-1,5-benzodiazepin-3-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H11N3OS/c17-10-21-15-14(11-6-2-1-3-7-11)18-12- 8-4-5-9-13(12)19-16(15)20/h1-9,15H,(H,19,20)/t15-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TZKRAVJSKONQDG-OAHLLOKOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "293.06228316" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H11N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "293.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=NC3=CC=CC=C3NC(=O)C2SC#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=NC3=CC=CC=C3NC(=O)[C@@H]2SC#N" }, { 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 { 906, 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 "293.06228316" } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }