PC-Compounds ::= { { id { id cid 53383698 }, 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, 54, 55, 56, 57, 58 }, element { o, o, o, n, n, n, n, 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, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 17, 20, 27, 20, 11, 12, 13, 14, 15, 20, 9, 16, 18, 17, 19, 43, 10, 16, 10, 16, 17, 34, 14, 35, 36, 15, 37, 38, 39, 40, 41, 42, 19, 21, 22, 23, 44, 24, 45, 24, 25, 26, 46, 47, 48, 49, 50, 51, 28, 52, 53, 29, 30, 31, 54, 32, 55, 33, 56, 33, 57, 58 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 16, bottom 17, below 34, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 67713, 10, -4 }, { 111554, 10, -4 }, { 115408, 10, -4 }, { 79358, 10, -4 }, { 98857, 10, -4 }, { 58374, 10, -4 }, { 53374, 10, -4 }, { 74235, 10, -4 }, { 59734, 10, -4 }, { 69517, 10, -4 }, { 69609, 10, -4 }, { 8616, 10, -3 }, { 82306, 10, -4 }, { 9591, 10, -3 }, { 92055, 10, -4 }, { 67384, 10, -4 }, { 63374, 10, -4 }, { 49365, 10, -4 }, { 47139, 10, -4 }, { 108606, 10, -4 }, { 41839, 10, -4 }, { 37234, 10, -4 }, { 31862, 10, -4 }, { 29544, 10, -4 }, { 24558, 10, -4 }, { 2, 10, 0 }, { 121303, 10, -4 }, { 124251, 10, -4 }, { 117449, 10, -4 }, { 134, 10, -1 }, { 120397, 10, -4 }, { 136948, 10, -4 }, { 130146, 10, -4 }, { 71657, 10, -4 }, { 80952, 10, -4 }, { 88568, 10, -4 }, { 81997, 10, -4 }, { 76154, 10, -4 }, { 96218, 10, -4 }, { 102061, 10, -4 }, { 97264, 10, -4 }, { 89647, 10, -4 }, { 50684, 10, -4 }, { 43288, 10, -4 }, { 35925, 10, -4 }, { 20323, 10, -4 }, { 20029, 10, -4 }, { 28792, 10, -4 }, { 2185, 10, -3 }, { 14082, 10, -4 }, { 1815, 10, -3 }, { 121612, 10, -4 }, { 127455, 10, -4 }, { 111404, 10, -4 }, { 138217, 10, -4 }, { 116179, 10, -4 }, { 142992, 10, -4 }, { 131973, 10, -4 } }, y { { 5005, 10, -4 }, { 6633, 10, -4 }, { -10253, 10, -4 }, { -9598, 10, -4 }, { -5148, 10, -4 }, { -25912, 10, -4 }, { -4005, 10, -4 }, { -28776, 10, -4 }, { -35759, 10, -4 }, { -37526, 10, -4 }, { -11824, 10, -4 }, { -16929, 10, -4 }, { -43, 10, -4 }, { -14704, 10, -4 }, { 2183, 10, -4 }, { -21573, 10, -4 }, { -4005, 10, -4 }, { -21573, 10, -4 }, { -11824, 10, -4 }, { -2923, 10, -4 }, { -28774, 10, -4 }, { -86, 10, -2 }, { -25781, 10, -4 }, { -15626, 10, -4 }, { -32611, 10, -4 }, { -12642, 10, -4 }, { 8858, 10, -4 }, { 18414, 10, -4 }, { 25744, 10, -4 }, { 20639, 10, -4 }, { 353, 10, -2 }, { 30195, 10, -4 }, { 37526, 10, -4 }, { -5971, 10, -4 }, { -20293, 10, -4 }, { -22642, 10, -4 }, { 615, 10, -3 }, { 728, 10, -4 }, { -20896, 10, -4 }, { -15474, 10, -4 }, { 5546, 10, -4 }, { 7896, 10, -4 }, { 1581, 10, -4 }, { -34803, 10, -4 }, { -254, 10, -3 }, { -28082, 10, -4 }, { -36846, 10, -4 }, { -3714, 10, -3 }, { -6724, 10, -4 }, { -10791, 10, -4 }, { -18559, 10, -4 }, { 2666, 10, -4 }, { 8087, 10, -4 }, { 24365, 10, -4 }, { 16094, 10, -4 }, { 39845, 10, -4 }, { 31575, 10, -4 }, { 4345, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 9, 11, 18, 18, 19, 21, 22, 23, 28, 28, 29, 30, 31, 32 }, aid2 { 9, 16, 10, 16, 10, 4, 19, 21, 22, 23, 24, 24, 29, 30, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 71, 10, 1 } }, { 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 7 }, { 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 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 '00000371E07BB0000000000000000000000000000001600000003C60 80000580000000B1D000001E00180000000C28E19B0633D887C80400AA0227727C008204232102 801D8801B87C8888662AC0F9B99C300864D603C8E82790C0A00E88000040001000201000008000 200040000000000000'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 "benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)pipe razine-1-carboxylate" }, { 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-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benz odiazepin-4-yl)-1-piperazinecarboxylic acid (phenylmethyl) 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 "benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)pipe razine-1-carboxylate" }, { 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 "benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)pipe razine-1-carboxylate" }, { 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 "(phenylmethyl) 4-(8,9-dimethyl-5-oxidanylidene-4,6-dihydro-[1,2,3,4]tetrazolo[1,5-a][1,5]ben zodiazepin-4-yl)piperazine-1-carboxylate" }, { 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-(5-keto-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]ben zodiazepin-4-yl)piperazine-1-carboxylic acid benzyl 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/C23H25N7O3/c1-15-12-18-19(13-16(15)2)30-21(25-26- 27-30)20(22(31)24-18)28-8-10-29(11-9-28)23(32)33-14-17-6-4-3-5-7-17/h3-7,12-13 ,20H,8-11,14H2,1-2H3,(H,24,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LOOXSOJDMLCDEA-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 { 22, 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 "447.20188768" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25N7O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1C)N3C(=NN=N3)C(C(=O)N2)N4CCN(CC4)C(=O)OCC5=C C=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1C)N3C(=NN=N3)C(C(=O)N2)N4CCN(CC4)C(=O)OCC5=C C=CC=C5" }, { 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 { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.20188768" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }