PC-Compounds ::= { { id { id cid 54656360 }, 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 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 33, 34 }, aid2 { 28, 11, 14, 15, 21, 17, 20, 30, 10, 17, 18, 20, 26, 51, 24, 30, 55, 11, 12, 35, 15, 36, 13, 37, 38, 14, 39, 40, 16, 41, 42, 43, 20, 44, 45, 19, 46, 47, 48, 21, 22, 23, 24, 49, 25, 50, 25, 52, 27, 53, 54, 28, 29, 31, 32, 56, 33, 34, 57, 34, 58, 59, 60, 61, 62 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 12, bottom 11, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 15, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 16, below 41, 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 }, conformers { { x { { 46038, 10, -4 }, { 89663, 10, -4 }, { 115673, 10, -4 }, { 1195, 10, -2 }, { 63243, 10, -4 }, { 158103, 10, -4 }, { 105673, 10, -4 }, { 54641, 10, -4 }, { 149385, 10, -4 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 89663, 10, -4 }, { 80602, 10, -4 }, { 80602, 10, -4 }, { 105673, 10, -4 }, { 71961, 10, -4 }, { 115673, 10, -4 }, { 101846, 10, -4 }, { 122744, 10, -4 }, { 63282, 10, -4 }, { 122744, 10, -4 }, { 131684, 10, -4 }, { 131684, 10, -4 }, { 140744, 10, -4 }, { 140744, 10, -4 }, { 45961, 10, -4 }, { 3732, 10, -3 }, { 37359, 10, -4 }, { 28641, 10, -4 }, { 158065, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 166706, 10, -4 }, { 20038, 10, -4 }, { 97558, 10, -4 }, { 97558, 10, -4 }, { 93709, 10, -4 }, { 85726, 10, -4 }, { 78512, 10, -4 }, { 74494, 10, -4 }, { 80638, 10, -4 }, { 100304, 10, -4 }, { 107278, 10, -4 }, { 67994, 10, -4 }, { 75965, 10, -4 }, { 107574, 10, -4 }, { 99474, 10, -4 }, { 96118, 10, -4 }, { 131612, 10, -4 }, { 131612, 10, -4 }, { 54665, 10, -4 }, { 146102, 10, -4 }, { 49928, 10, -4 }, { 41958, 10, -4 }, { 149361, 10, -4 }, { 28617, 10, -4 }, { 28742, 10, -4 }, { 14619, 10, -4 }, { 169826, 10, -4 }, { 172063, 10, -4 }, { 163585, 10, -4 }, { 14681, 10, -4 } }, y { { -23292, 10, -4 }, { -8297, 10, -4 }, { -10022, 10, -4 }, { 23359, 10, -4 }, { 6774, 10, -4 }, { -2676, 10, -4 }, { 1412, 10, -3 }, { -8259, 10, -4 }, { 12291, 10, -4 }, { 7049, 10, -4 }, { -2951, 10, -4 }, { 12396, 10, -4 }, { 7257, 10, -4 }, { -3159, 10, -4 }, { -10022, 10, -4 }, { -8192, 10, -4 }, { 1412, 10, -3 }, { 23359, 10, -4 }, { 7049, 10, -4 }, { -3226, 10, -4 }, { -2951, 10, -4 }, { 12396, 10, -4 }, { -8297, 10, -4 }, { 7257, 10, -4 }, { -3159, 10, -4 }, { -3292, 10, -4 }, { -8326, 10, -4 }, { -18326, 10, -4 }, { -3359, 10, -4 }, { 7324, 10, -4 }, { -23359, 10, -4 }, { -8393, 10, -4 }, { 12357, 10, -4 }, { -18392, 10, -4 }, { 15485, 10, -4 }, { -11386, 10, -4 }, { 17094, 10, -4 }, { 17186, 10, -4 }, { 13094, 10, -4 }, { 6196, 10, -4 }, { -9359, 10, -4 }, { -13122, 10, -4 }, { -16011, 10, -4 }, { -12957, 10, -4 }, { -12926, 10, -4 }, { 25732, 10, -4 }, { 29087, 10, -4 }, { 20986, 10, -4 }, { 18595, 10, -4 }, { -14497, 10, -4 }, { -14459, 10, -4 }, { -628, 10, -3 }, { 1472, 10, -4 }, { 1442, 10, -4 }, { 18491, 10, -4 }, { 2841, 10, -4 }, { -29559, 10, -4 }, { -5313, 10, -4 }, { 7, 10, -1 }, { 15478, 10, -4 }, { 17715, 10, -4 }, { -21513, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 14, 19, 19, 21, 22, 23, 24, 27, 27, 28, 29, 31, 32 }, aid2 { 35, 36, 16, 21, 22, 23, 24, 25, 25, 28, 29, 31, 32, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 752, 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 5 }, { 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 5 }, { 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 '00000371E07B38000400000000000000000000000000000000003460 80000000160000014000001E02100000000C3EE1982632C683C004008802255250008208002527 000888810E6EC80F2636C5B79B873968E6F611DAE987BCC8A08E00400040000900000080008000 120000000000000000'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 "2-[(2S,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12 a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-chlorophenyl)methyl]acet amide" }, { 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 "2-[(2S,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12 a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-chlorophenyl)methyl]acet amide" }, { 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 "2-[(2S,4aS,12aS)-8-acet amido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5] benzoxazocin-2-yl]-N-[(2-chlorophenyl)methyl]acetamide" }, { 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 "2-[(2S,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12 a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-chlorophenyl)methyl]acet amide" }, { 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 "2-[(2S,4aS,12aS)-8-acetamido-5-methyl-6-oxidanylidene-2,3, 4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-chlorophenyl)m ethyl]ethanamide" }, { 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 "2-[(2S,4aS,12aS)-8-acetamido-6-keto-5-methyl-2,3,4,4a,12,1 2a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-chlorobenzyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H28ClN3O5/c1-15(30)28-17-7-10-22-19(11-17)25(3 2)29(2)21-9-8-18(34-23(21)14-33-22)12-24(31)27-13-16-5-3-4-6-20(16)26/h3-7,10- 11,18,21,23H,8-9,12-14H2,1-2H3,(H,27,31)(H,28,30)/t18-,21-,23+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YRVQYQNJCKOUJE-AVCGJXAMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 22, 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 "485.1717487" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H28ClN3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "486.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC2=C(C=C1)OCC3C(CCC(O3)CC(=O)NCC4=CC=CC=C4Cl)N( C2=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@H](O3)CC(=O)NCC4= CC=CC=C4Cl)N(C2=O)C" }, { 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 { 97, 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 "485.1717487" } }, count { heavy-atom 34, 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 } } }