PC-Compounds ::= { { id { id cid 60192569 }, 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, 72 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35 }, aid2 { 15, 56, 16, 18, 22, 32, 35, 9, 11, 16, 13, 14, 22, 18, 28, 54, 10, 13, 36, 12, 15, 37, 12, 14, 38, 18, 39, 40, 41, 21, 42, 43, 17, 19, 20, 44, 23, 45, 46, 24, 47, 48, 26, 49, 25, 24, 50, 51, 52, 53, 26, 27, 55, 29, 30, 32, 57, 58, 31, 59, 60, 33, 61, 34, 62, 63, 64, 65, 34, 66, 67, 68, 69, 70, 71, 72 }, order { 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 13, bottom 10, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 12, bottom 14, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 18, bottom 11, below 39, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 33947, 10, -4 }, { 87623, 10, -4 }, { 53856, 10, -4 }, { 106002, 10, -4 }, { 18856, 10, -4 }, { 72623, 10, -4 }, { 88346, 10, -4 }, { 38856, 10, -4 }, { 65257, 10, -4 }, { 51267, 10, -4 }, { 67845, 10, -4 }, { 53856, 10, -4 }, { 85589, 10, -4 }, { 80055, 10, -4 }, { 42607, 10, -4 }, { 77623, 10, -4 }, { 72623, 10, -4 }, { 48856, 10, -4 }, { 62678, 10, -4 }, { 7669, 10, -3 }, { 80621, 10, -4 }, { 97777, 10, -4 }, { 60598, 10, -4 }, { 69259, 10, -4 }, { 98584, 10, -4 }, { 89948, 10, -4 }, { 107588, 10, -4 }, { 33856, 10, -4 }, { 115857, 10, -4 }, { 108324, 10, -4 }, { 124862, 10, -4 }, { 23856, 10, -4 }, { 117329, 10, -4 }, { 125598, 10, -4 }, { 8855, 10, -4 }, { 63057, 10, -4 }, { 46348, 10, -4 }, { 70045, 10, -4 }, { 5784, 10, -3 }, { 8564, 10, -3 }, { 91732, 10, -4 }, { 38622, 10, -4 }, { 46592, 10, -4 }, { 69246, 10, -4 }, { 62678, 10, -4 }, { 56512, 10, -4 }, { 80334, 10, -4 }, { 8206, 10, -3 }, { 75442, 10, -4 }, { 54702, 10, -4 }, { 58077, 10, -4 }, { 65614, 10, -4 }, { 73866, 10, -4 }, { 35756, 10, -4 }, { 90357, 10, -4 }, { 28577, 10, -4 }, { 39682, 10, -4 }, { 32779, 10, -4 }, { 111533, 10, -4 }, { 119482, 10, -4 }, { 103198, 10, -4 }, { 126548, 10, -4 }, { 13103, 10, -3 }, { 18029, 10, -4 }, { 24932, 10, -4 }, { 121653, 10, -4 }, { 113704, 10, -4 }, { 131608, 10, -4 }, { 128141, 10, -4 }, { 8855, 10, -4 }, { 2655, 10, -4 }, { 8855, 10, -4 } }, y { { -3474, 10, -4 }, { 201, 10, -2 }, { -30454, 10, -4 }, { -9844, 10, -4 }, { -39114, 10, -4 }, { 1144, 10, -3 }, { -1111, 10, -3 }, { -21794, 10, -4 }, { 1614, 10, -4 }, { -3474, 10, -4 }, { -8045, 10, -4 }, { -13134, 10, -4 }, { -1497, 10, -4 }, { -16702, 10, -4 }, { 1526, 10, -4 }, { 201, 10, -2 }, { 28761, 10, -4 }, { -21794, 10, -4 }, { 29806, 10, -4 }, { 37896, 10, -4 }, { -27103, 10, -4 }, { -15531, 10, -4 }, { 39587, 10, -4 }, { 44587, 10, -4 }, { -25916, 10, -4 }, { -31741, 10, -4 }, { -30265, 10, -4 }, { -30454, 10, -4 }, { -24642, 10, -4 }, { -40238, 10, -4 }, { -28991, 10, -4 }, { -30454, 10, -4 }, { -44587, 10, -4 }, { -38964, 10, -4 }, { -39114, 10, -4 }, { 9824, 10, -4 }, { -7249, 10, -4 }, { -16256, 10, -4 }, { -17884, 10, -4 }, { 4702, 10, -4 }, { -66, 10, -3 }, { 6275, 10, -4 }, { 6275, 10, -4 }, { 23561, 10, -4 }, { 23606, 10, -4 }, { 29158, 10, -4 }, { 42912, 10, -4 }, { 34796, 10, -4 }, { -3051, 10, -3 }, { 37671, 10, -4 }, { 45251, 10, -4 }, { 49603, 10, -4 }, { 48736, 10, -4 }, { -16424, 10, -4 }, { -37928, 10, -4 }, { -374, 10, -4 }, { -32575, 10, -4 }, { -3656, 10, -3 }, { -20198, 10, -4 }, { -19612, 10, -4 }, { -43725, 10, -4 }, { -23024, 10, -4 }, { -29615, 10, -4 }, { -28333, 10, -4 }, { -24348, 10, -4 }, { -49031, 10, -4 }, { -49617, 10, -4 }, { -3744, 10, -3 }, { -44618, 10, -4 }, { -45314, 10, -4 }, { -39114, 10, -4 }, { -32914, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 10, 11, 12, 14, 21, 22, 25 }, aid2 { 14, 22, 36, 15, 38, 18, 21, 26, 25, 26 } } } } } }, 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 { 964, 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 7 }, { 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 '00000371F07B38000000000000000000000000000001E20000002C40 80000580000000800000001E00100800000D28E18006020003C006008802255250008000002002 000008810800480A501A00C100154000069600988183BE99828E80000000000000000000000000 000000000000000000'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 "(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-12-(cyclopentanecarbon yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7] dodeca-2,4-diene-11-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 "(1S,9R,10R,11R)-5-(1-cyclohexenyl)-12-[cyclopentyl(oxo)met hyl]-10-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7 ]dodeca-2,4-diene-11-carboxamide" }, { 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 "(1S,9R,10R,11R)-5-(cyclohexen- 1-yl)-12-(cyclopentanecarbonyl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-6 -oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-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 "(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-12-(cyclopentanecarbon yl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7] dodeca-2,4-diene-11-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 "(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-12-cyclopentylcarbonyl -10-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxidanylidene-7,12-diazatricyclo[7.2. 1.02,7]dodeca-2,4-diene-11-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 "(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-12-(cyclopentanecarbon yl)-6-keto-N-(2-methoxyethyl)-10-methylol-7,12-diazatricyclo[7.2.1.02,7]dodeca -2,4-diene-11-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H37N3O5/c1-35-14-13-28-25(32)23-20(16-31)22-15 -29-21(24(23)30(22)26(33)18-9-5-6-10-18)12-11-19(27(29)34)17-7-3-2-4-8-17/h7,1 1-12,18,20,22-24,31H,2-6,8-10,13-16H2,1H3,(H,28,32)/t20-,22-,23+,24+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FNFXKOVNMHKFFM-IQFVJIFQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 13, 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 "483.27332129" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H37N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CCCCC4)C1N2C(=O)C5CCCC5 )CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C @H]1N2C(=O)C5CCCC5)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 { 992, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.27332129" } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }