PC-Compounds ::= { { id { id cid 33471 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 3, 4, 6, 7, 8, 24, 5, 15, 16, 7, 10, 8, 17, 18, 9, 11, 19, 20, 21, 22, 10, 12, 23, 13, 25, 14, 26, 14, 27, 28 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 38908, 10, -4 }, { 26768, 10, -4 }, { 29703, 10, -4 }, { 41998, 10, -4 }, { 21304, 10, -4 }, { 46998, 10, -4 }, { 3654, 10, -3 }, { 2, 10, 0 }, { 55088, 10, -4 }, { 51998, 10, -4 }, { 47927, 10, -4 }, { 64668, 10, -4 }, { 5741, 10, -3 }, { 65837, 10, -4 }, { 25396, 10, -4 }, { 33088, 10, -4 }, { 1513, 10, -3 }, { 19369, 10, -4 }, { 42332, 10, -4 }, { 35678, 10, -4 }, { 16582, 10, -4 }, { 14194, 10, -4 }, { 55643, 10, -4 }, { 24574, 10, -4 }, { 4287, 10, -3 }, { 69642, 10, -4 }, { 58034, 10, -4 }, { 71511, 10, -4 } }, y { { -1868, 10, -4 }, { 16632, 10, -4 }, { -5252, 10, -4 }, { 7643, 10, -4 }, { -188, 10, -4 }, { -7746, 10, -4 }, { 15792, 10, -4 }, { 9533, 10, -4 }, { -1868, 10, -4 }, { 7643, 10, -4 }, { -1812, 10, -3 }, { -5957, 10, -4 }, { -2243, 10, -3 }, { -16308, 10, -4 }, { -9712, 10, -4 }, { -10446, 10, -4 }, { 382, 10, -4 }, { -6078, 10, -4 }, { 18004, 10, -4 }, { 21932, 10, -4 }, { 14706, 10, -4 }, { 7357, 10, -4 }, { 12659, 10, -4 }, { 2243, 10, -3 }, { -21706, 10, -4 }, { -2255, 10, -4 }, { -28599, 10, -4 }, { -18808, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 6, 6, 9, 9, 11, 12, 13 }, aid2 { 4, 6, 10, 9, 11, 10, 12, 13, 14, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 205, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 0 }, { 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 "2021.10.14" }, value binary '00000371C07300000000000000000000000000000001600000003000 00000580000058B1F000001C00100000000C08C11E0430C0F3CC1000A003246244008280202102 2008D8A03864980860E2C0D191942008609000C8C8071080800E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,3,4,5-tetrahydro-1H-[1,4]diazepin[1,2-a]indole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H14N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)1 2/h1-2,4-5,8,13H,3,6-7,9H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FEJCIXJKPISCJV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 15, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "186.115698455" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H14N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "186.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CNCC2=CC3=CC=CC=C3N2C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CNCC2=CC3=CC=CC=C3N2C1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 17, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "186.115698455" } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }