PC-Compounds ::= { { id { id cid 54729568 }, 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 }, element { cl, o, o, o, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 20, 20, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27 }, aid2 { 19, 13, 21, 16, 41, 18, 43, 21, 22, 25, 12, 22, 35, 23, 25, 47, 26, 52, 53, 12, 14, 15, 28, 13, 29, 19, 20, 16, 30, 31, 18, 21, 17, 32, 18, 33, 34, 36, 37, 38, 39, 40, 23, 24, 42, 44, 45, 46, 26, 27, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, double, double, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 14, bottom 15, below 28, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 13, bottom 11, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 14, bottom 17, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 9, top 24, bottom 22, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 10, top 27, bottom 25, below 48, 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 }, conformers { { x { { 84343, 10, -4 }, { 69343, 10, -4 }, { 25381, 10, -4 }, { 43198, 10, -4 }, { 60682, 10, -4 }, { 43362, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 43362, 10, -4 }, { 34702, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 43083, 10, -4 }, { 52022, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 43083, 10, -4 }, { 79343, 10, -4 }, { 74343, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 43362, 10, -4 }, { 34702, 10, -4 }, { 26042, 10, -4 }, { 5207, 10, -3 }, { 66052, 10, -4 }, { 47129, 10, -4 }, { 39147, 10, -4 }, { 28647, 10, -4 }, { 27914, 10, -4 }, { 31932, 10, -4 }, { 66052, 10, -4 }, { 85169, 10, -4 }, { 78266, 10, -4 }, { 79712, 10, -4 }, { 77443, 10, -4 }, { 68973, 10, -4 }, { 2, 10, 0 }, { 52022, 10, -4 }, { 37865, 10, -4 }, { 63783, 10, -4 }, { 66052, 10, -4 }, { 57582, 10, -4 }, { 37993, 10, -4 }, { 40071, 10, -4 }, { 22942, 10, -4 }, { 20672, 10, -4 }, { 29141, 10, -4 }, { 29332, 10, -4 }, { 40071, 10, -4 } }, y { { -25956, 10, -4 }, { -27296, 10, -4 }, { -12055, 10, -4 }, { -42642, 10, -4 }, { -42296, 10, -4 }, { -2296, 10, -4 }, { 32704, 10, -4 }, { -2296, 10, -4 }, { 17704, 10, -4 }, { 42704, 10, -4 }, { -17296, 10, -4 }, { -12296, 10, -4 }, { -17296, 10, -4 }, { -1195, 10, -3 }, { -27296, 10, -4 }, { -17088, 10, -4 }, { -27504, 10, -4 }, { -32643, 10, -4 }, { -17296, 10, -4 }, { -8636, 10, -4 }, { -32296, 10, -4 }, { 2704, 10, -4 }, { 12704, 10, -4 }, { 17704, 10, -4 }, { 27704, 10, -4 }, { 32704, 10, -4 }, { 27704, 10, -4 }, { -11096, 10, -4 }, { -9196, 10, -4 }, { -7252, 10, -4 }, { -7159, 10, -4 }, { -20178, 10, -4 }, { -26443, 10, -4 }, { -33341, 10, -4 }, { 804, 10, -4 }, { -15176, 10, -4 }, { -1119, 10, -3 }, { -11736, 10, -4 }, { -3266, 10, -4 }, { -5536, 10, -4 }, { -15134, 10, -4 }, { 18904, 10, -4 }, { -45804, 10, -4 }, { 12335, 10, -4 }, { 20804, 10, -4 }, { 23073, 10, -4 }, { 14604, 10, -4 }, { 35804, 10, -4 }, { 33073, 10, -4 }, { 24604, 10, -4 }, { 22335, 10, -4 }, { 45804, 10, -4 }, { 45804, 10, -4 } }, style { annotation { wavy, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down }, aid1 { 11, 12, 13, 16, 23, 26 }, aid2 { 14, 8, 19, 3, 9, 10 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 669, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38000400000000000000000000000000000000002440 00000000000000800000001E02100800000D7FE18046020802C00600880201D018000000002020 0000088188034802541201A02017500005D600982103BCECFCCE00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-amino-N-[(1S)-2-[[(3S,4R,6S)-3-(chloromethyl)-6,8-d ihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-methyl -2-oxo-ethyl]propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-amino-N-[(2S)-1-[[(3S,4R,6S)-3-(chloromethyl)-6,8-d ihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]amino]-1-oxop ropan-2-yl]propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-amino-N-[(2S)-1-[[(3S,4 R,6S)-3-(chloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5, 6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-amino-N-[(2S)-1-[[(3S,4R,6S)-3-(chloromethyl)-6,8-d ihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopro pan-2-yl]propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-azanyl-N-[(2S)-1-[[(3S,4R,6S)-3-(chloromethyl)-3-me thyl-6,8-bis(oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl] amino]-1-oxidanylidene-propan-2-yl]propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-amino-N-[(1S)-2-[[(3S,4R,6S)-3-(chloromethyl)-6,8-d ihydroxy-1-keto-3-methyl-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-2-keto- 1-methyl-ethyl]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H26ClN3O6/c1-7(19)14(24)20-8(2)15(25)21-13-10- 4-9(22)5-11(23)12(10)16(26)27-17(13,3)6-18/h7-10,13,22-23H,4-6,19H2,1-3H3,(H,2 0,24)(H,21,25)/t7-,8-,9-,10?,13+,17+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DLGGSSODBWGZOD-FVDCVLEMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -4, 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 "403.1510133" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H26ClN3O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "403.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)NC(C)C(=O)NC1C2CC(CC(=C2C(=O)OC1(C)CCl)O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H]1C2C[C@@H](CC(=C2C(=O)O [C@]1(C)CCl)O)O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 151, 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 "403.1510133" } }, count { heavy-atom 27, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }