PC-Compounds ::= { { id { id cid 71518192 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 17, 6, 7, 8, 9, 10, 39, 11, 17, 42, 14, 15, 9, 31, 32, 10, 33, 34, 11, 13, 35, 36, 37, 38, 12, 15, 16, 18, 40, 17, 19, 41, 20, 18, 43, 44, 21, 22, 23, 24, 25, 45, 26, 46, 27, 47, 28, 48, 29, 49, 29, 50, 30, 51, 30, 52, 53, 54 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 19, bottom 17, below 41, 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, 54 }, conformers { { x { { 48104, 10, -4 }, { 8073, 10, -3 }, { 80499, 10, -4 }, { 64088, 10, -4 }, { 54339, 10, -4 }, { 89332, 10, -4 }, { 72013, 10, -4 }, { 80846, 10, -4 }, { 89216, 10, -4 }, { 71897, 10, -4 }, { 71906, 10, -4 }, { 71906, 10, -4 }, { 89906, 10, -4 }, { 5, 10, 0 }, { 64088, 10, -4 }, { 80846, 10, -4 }, { 54339, 10, -4 }, { 89906, 10, -4 }, { 4, 10, 0 }, { 66313, 10, -4 }, { 35, 10, -1 }, { 35, 10, -1 }, { 58983, 10, -4 }, { 75869, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 61208, 10, -4 }, { 78094, 10, -4 }, { 2, 10, 0 }, { 70764, 10, -4 }, { 9152, 10, -3 }, { 95425, 10, -4 }, { 65895, 10, -4 }, { 6996, 10, -3 }, { 95334, 10, -4 }, { 9127, 10, -3 }, { 69709, 10, -4 }, { 65804, 10, -4 }, { 80427, 10, -4 }, { 95264, 10, -4 }, { 46701, 10, -4 }, { 65468, 10, -4 }, { 80774, 10, -4 }, { 95264, 10, -4 }, { 381, 10, -2 }, { 381, 10, -2 }, { 53058, 10, -4 }, { 80414, 10, -4 }, { 219, 10, -2 }, { 219, 10, -2 }, { 56663, 10, -4 }, { 84019, 10, -4 }, { 138, 10, -2 }, { 72143, 10, -4 } }, y { { 13797, 10, -4 }, { 17315, 10, -4 }, { 37314, 10, -4 }, { 8204, 10, -4 }, { -1204, 10, -3 }, { 22415, 10, -4 }, { 22215, 10, -4 }, { 7316, 10, -4 }, { 32414, 10, -4 }, { 32214, 10, -4 }, { 1969, 10, -4 }, { -8031, 10, -4 }, { 2177, 10, -4 }, { -3031, 10, -4 }, { -14266, 10, -4 }, { -13377, 10, -4 }, { 5979, 10, -4 }, { -8239, 10, -4 }, { -3031, 10, -4 }, { -24015, 10, -4 }, { -11691, 10, -4 }, { 563, 10, -3 }, { -30817, 10, -4 }, { -26962, 10, -4 }, { -11691, 10, -4 }, { 563, 10, -3 }, { -40566, 10, -4 }, { -36712, 10, -4 }, { -3031, 10, -4 }, { -43514, 10, -4 }, { 16614, 10, -4 }, { 23562, 10, -4 }, { 23221, 10, -4 }, { 16364, 10, -4 }, { 31408, 10, -4 }, { 38265, 10, -4 }, { 38015, 10, -4 }, { 31067, 10, -4 }, { 43514, 10, -4 }, { 5298, 10, -4 }, { 2219, 10, -4 }, { 14249, 10, -4 }, { -19577, 10, -4 }, { -1136, 10, -3 }, { -1706, 10, -3 }, { 10999, 10, -4 }, { -28989, 10, -4 }, { -22745, 10, -4 }, { -1706, 10, -3 }, { 10999, 10, -4 }, { -44783, 10, -4 }, { -38539, 10, -4 }, { -3031, 10, -4 }, { -49558, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 12, 13, 14, 16, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, aid2 { 11, 13, 12, 16, 18, 19, 18, 21, 22, 23, 24, 25, 26, 27, 28, 29, 29, 30, 30 } } } } } }, 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 { 617, 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 2 }, { 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 3 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C60 C1000400000000015000001E00100000000C28C1980430C083C00000A803257254008200002102 00088881A874980860B2C09591942008609400C8C8071888C08E00000040000200200000008000 040040000000000000'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 "(3S)-3,5-diphenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodi azepin-2-one" }, { 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 "(3S)-3,5-diphenyl-9-(1-piperazinyl)-1,3-dihydro-1,4-benzod iazepin-2-one" }, { 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 "(3S)-3,5-diphenyl-9-piperazin-1-yl-1,3-dihydro-1,4- benzodiazepin-2-one" }, { 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 "(3S)-3,5-diphenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodi azepin-2-one" }, { 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 "(3S)-3,5-diphenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodi azepin-2-one" }, { 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 "(3S)-3,5-diphenyl-9-piperazino-1,3-dihydro-1,4-benzodiazep in-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H24N4O/c30-25-23(19-10-5-2-6-11-19)27-22(18-8- 3-1-4-9-18)20-12-7-13-21(24(20)28-25)29-16-14-26-15-17-29/h1-13,23,26H,14-17H2 ,(H,28,30)/t23-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TUUFXFWVAUSILG-QHCPKHFHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "396.19501140" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H24N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "396.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1)C2=CC=CC3=C2NC(=O)C(N=C3C4=CC=CC=C4)C5=CC=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 "C1CN(CCN1)C2=CC=CC3=C2NC(=O)[C@@H](N=C3C4=CC=CC=C4)C5=CC=C C=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 { 567, 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 "396.19501140" } }, count { heavy-atom 30, 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 } } }