PC-Compounds ::= { { id { id cid 60168953 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { cl, o, o, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 38 }, aid2 { 31, 11, 17, 16, 19, 63, 30, 12, 14, 16, 13, 21, 23, 22, 30, 62, 37, 38, 11, 12, 15, 39, 13, 40, 41, 42, 43, 44, 19, 20, 45, 46, 47, 48, 18, 18, 22, 24, 49, 50, 51, 52, 53, 25, 54, 55, 26, 56, 57, 58, 27, 59, 28, 29, 27, 60, 61, 31, 64, 32, 65, 34, 33, 33, 66, 67, 35, 36, 37, 68, 38, 69, 70, 71 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 15, bottom 12, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 19, bottom 20, below 45, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 114035, 10, -4 }, { 55208, 10, -4 }, { 22904, 10, -4 }, { 25176, 10, -4 }, { 50327, 10, -4 }, { 3673, 10, -3 }, { 74035, 10, -4 }, { 5677, 10, -3 }, { 86037, 10, -4 }, { 55208, 10, -4 }, { 59035, 10, -4 }, { 45969, 10, -4 }, { 69035, 10, -4 }, { 29659, 10, -4 }, { 62279, 10, -4 }, { 32904, 10, -4 }, { 45969, 10, -4 }, { 3673, 10, -3 }, { 32247, 10, -4 }, { 2, 10, 0 }, { 84035, 10, -4 }, { 47488, 10, -4 }, { 69035, 10, -4 }, { 2837, 10, -3 }, { 89035, 10, -4 }, { 39273, 10, -4 }, { 2965, 10, -3 }, { 99035, 10, -4 }, { 84035, 10, -4 }, { 5819, 10, -3 }, { 104035, 10, -4 }, { 89035, 10, -4 }, { 99035, 10, -4 }, { 67472, 10, -4 }, { 68892, 10, -4 }, { 75335, 10, -4 }, { 78175, 10, -4 }, { 84618, 10, -4 }, { 53998, 10, -4 }, { 62479, 10, -4 }, { 49743, 10, -4 }, { 42195, 10, -4 }, { 67958, 10, -4 }, { 74861, 10, -4 }, { 28055, 10, -4 }, { 66663, 10, -4 }, { 66663, 10, -4 }, { 57895, 10, -4 }, { 37867, 10, -4 }, { 35804, 10, -4 }, { 18395, 10, -4 }, { 14011, 10, -4 }, { 21605, 10, -4 }, { 82958, 10, -4 }, { 89861, 10, -4 }, { 74404, 10, -4 }, { 65935, 10, -4 }, { 63665, 10, -4 }, { 2267, 10, -3 }, { 40106, 10, -4 }, { 24716, 10, -4 }, { 61645, 10, -4 }, { 26781, 10, -4 }, { 102135, 10, -4 }, { 77835, 10, -4 }, { 85935, 10, -4 }, { 102135, 10, -4 }, { 64018, 10, -4 }, { 74455, 10, -4 }, { 79055, 10, -4 }, { 89492, 10, -4 } }, y { { 3363, 10, -3 }, { -159, 10, -3 }, { 7649, 10, -4 }, { 40689, 10, -4 }, { -35519, 10, -4 }, { 16888, 10, -4 }, { 16309, 10, -4 }, { -19441, 10, -4 }, { -40499, 10, -4 }, { 16888, 10, -4 }, { 7649, 10, -4 }, { 20715, 10, -4 }, { 7649, 10, -4 }, { 23959, 10, -4 }, { 23959, 10, -4 }, { 7649, 10, -4 }, { -5416, 10, -4 }, { -159, 10, -3 }, { 33618, 10, -4 }, { 21371, 10, -4 }, { 16309, 10, -4 }, { -15722, 10, -4 }, { 2497, 10, -3 }, { -7803, 10, -4 }, { 2497, 10, -3 }, { -22126, 10, -4 }, { -1814, 10, -3 }, { 2497, 10, -3 }, { 3363, 10, -3 }, { -2934, 10, -3 }, { 3363, 10, -3 }, { 4229, 10, -3 }, { 4229, 10, -3 }, { -3306, 10, -3 }, { -42958, 10, -4 }, { -26881, 10, -4 }, { -46678, 10, -4 }, { -306, 10, -2 }, { 22969, 10, -4 }, { 2494, 10, -4 }, { 25634, 10, -4 }, { 25634, 10, -4 }, { 1543, 10, -4 }, { 5529, 10, -4 }, { 1797, 10, -3 }, { 19575, 10, -4 }, { 28343, 10, -4 }, { 28343, 10, -4 }, { 30998, 10, -4 }, { 38697, 10, -4 }, { 2736, 10, -3 }, { 19766, 10, -4 }, { 15382, 10, -4 }, { 10204, 10, -4 }, { 14189, 10, -4 }, { 2807, 10, -3 }, { 30339, 10, -4 }, { 2187, 10, -3 }, { -5364, 10, -4 }, { -2827, 10, -3 }, { -21895, 10, -4 }, { -1561, 10, -3 }, { 46678, 10, -4 }, { 196, 10, -2 }, { 3363, 10, -3 }, { 4766, 10, -3 }, { 4766, 10, -3 }, { -46789, 10, -4 }, { -20744, 10, -4 }, { -52815, 10, -4 }, { -2677, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 14, 17, 17, 18, 22, 24, 25, 25, 26, 28, 29, 31, 32, 34, 34, 35, 36 }, aid2 { 37, 38, 15, 13, 20, 18, 22, 24, 26, 27, 28, 29, 27, 31, 32, 33, 33, 35, 36, 37, 38 } } } } } }, 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 { 782, 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 6 }, { 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 8 }, { 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 '00000371F07BB8000400000000000000000000000000000000003C60 8000000016000001D000001E02100800000D3EE19A263EC693C81600A802357754008288203527 2008D8213D6ED80E3676C5B79B877968E6F611D8E9879CC8208E0000006000081000000000C000 102000000000000000'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 "N-[(2S,3S)-2-[[(3-chlorophenyl)methyl-methyl-amino]methyl] -5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazo cin-10-yl]pyridine-4-carboxamide" }, { 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 "N-[(2S,3S)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]- 5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-1 0-yl]-4-pyridinecarboxamide" }, { 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 "N-[(2S,3S)-2-[[(3-chlorophenyl)methyl -methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-d ihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide" }, { 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 "N-[(2S,3S)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]- 5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-1 0-yl]pyridine-4-carboxamide" }, { 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 "N-[(2S,3S)-2-[[(3-chlorophenyl)methyl-methyl-amino]methyl] -3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-be nzoxazocin-10-yl]pyridine-4-carboxamide" }, { 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 "N-[(2S,3S)-2-[[(3-chlorobenzyl)-methyl-amino]methyl]-5-[(1 R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-1 0-yl]isonicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H33ClN4O4/c1-19-15-34(20(2)18-35)29(37)24-8-5- 9-25(32-28(36)22-10-12-31-13-11-22)27(24)38-26(19)17-33(3)16-21-6-4-7-23(30)14 -21/h4-14,19-20,26,35H,15-18H2,1-3H3,(H,32,36)/t19-,20+,26+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LAIWUFPMTOEBCI-OUDXUNEISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 37, 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 "536.2190332" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H33ClN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "537.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)CC4=CC( =CC=C4)Cl)C(C)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN( C)CC4=CC(=CC=C4)Cl)[C@H](C)CO" }, { 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 { 95, 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 "536.2190332" } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }