PC-Compounds ::= { { id { id cid 179344 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 6, 21, 17, 21, 10, 11, 17, 17, 34, 35, 7, 8, 23, 9, 24, 25, 10, 12, 11, 13, 14, 15, 16, 26, 19, 27, 18, 28, 20, 29, 18, 30, 31, 20, 32, 33, 22, 36, 37, 38 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 23, parity clockwise, 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 }, conformers { { x { { 39491, 10, -4 }, { 4017, 10, -3 }, { 55097, 10, -4 }, { 4883, 10, -3 }, { 5749, 10, -3 }, { 4383, 10, -3 }, { 5383, 10, -3 }, { 37595, 10, -4 }, { 60065, 10, -4 }, { 3982, 10, -3 }, { 5784, 10, -3 }, { 2769, 10, -3 }, { 6997, 10, -3 }, { 32295, 10, -4 }, { 65365, 10, -4 }, { 2, 10, 0 }, { 4883, 10, -3 }, { 22318, 10, -4 }, { 7766, 10, -3 }, { 75342, 10, -4 }, { 45125, 10, -4 }, { 40786, 10, -4 }, { 47129, 10, -4 }, { 59416, 10, -4 }, { 5245, 10, -3 }, { 2638, 10, -3 }, { 7128, 10, -3 }, { 33744, 10, -4 }, { 63916, 10, -4 }, { 14083, 10, -4 }, { 17789, 10, -4 }, { 83578, 10, -4 }, { 79871, 10, -4 }, { 5749, 10, -3 }, { 62859, 10, -4 }, { 46372, 10, -4 }, { 38096, 10, -4 }, { 352, 10, -2 } }, y { { 17422, 10, -4 }, { -28494, 10, -4 }, { 24937, 10, -4 }, { -13494, 10, -4 }, { -28494, 10, -4 }, { 8412, 10, -4 }, { 8412, 10, -4 }, { 594, 10, -4 }, { 594, 10, -4 }, { -9155, 10, -4 }, { -9155, 10, -4 }, { 3818, 10, -4 }, { 3817, 10, -4 }, { -16357, 10, -4 }, { -16357, 10, -4 }, { -3208, 10, -4 }, { -23494, 10, -4 }, { -13363, 10, -4 }, { -3209, 10, -4 }, { -13364, 10, -4 }, { 25684, 10, -4 }, { 34694, 10, -4 }, { 13662, 10, -4 }, { 11102, 10, -4 }, { 14457, 10, -4 }, { 9878, 10, -4 }, { 9877, 10, -4 }, { -22385, 10, -4 }, { -22385, 10, -4 }, { -1358, 10, -4 }, { -17598, 10, -4 }, { -1358, 10, -4 }, { -17598, 10, -4 }, { -34694, 10, -4 }, { -25394, 10, -4 }, { 37384, 10, -4 }, { 4028, 10, -3 }, { 32004, 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, 11, 12, 13, 14, 15, 16, 19 }, aid2 { 1, 10, 12, 11, 13, 14, 15, 16, 19, 18, 20, 18, 20 } } } } } }, 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 { 44, 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 "2021.10.14" }, value ival 3 }, { 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 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 "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000000000000003060 00000580000000014000001E00100000000C1CA1980233C883400400880224D258008200002102 00088800006C88882662C0B19986300866C403C8E827B0C0E00E00000000000200000000000000 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 "[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate" }, { 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 "acetic acid [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] ester" }, { 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 "[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin -5-yl] acetate" }, { 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 "[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate" }, { 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 "[(5S)-11-aminocarbonyl-5,6-dihydrobenzo[b][1]benzazepin-5- yl] ethanoate" }, { 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 "acetic acid [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19( 17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QIALRBLEEWJACW-INIZCTEOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "296.11609238" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H16N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "296.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)OC1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)O[C@H]1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 726, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "296.11609238" } }, count { heavy-atom 22, 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 } } }