PC-Compounds ::= { { id { id cid 60192844 }, 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 }, element { o, 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, 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, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 11, 23, 16, 22, 18, 19, 29, 12, 14, 18, 13, 19, 20, 27, 29, 60, 29, 30, 61, 11, 12, 15, 33, 13, 34, 35, 36, 38, 39, 16, 17, 37, 40, 41, 42, 43, 44, 45, 46, 47, 24, 21, 48, 49, 50, 22, 25, 26, 51, 52, 53, 54, 55, 56, 27, 57, 28, 58, 28, 59, 31, 62, 63, 32, 64, 65, 66, 67, 68 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 15, bottom 12, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 13, bottom 10, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 17, bottom 16, below 37, 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 }, conformers { { x { { 5, 10, 0 }, { 45, 10, -1 }, { 4, 10, 0 }, { 7198, 10, -3 }, { 71578, 10, -4 }, { 35, 10, -1 }, { 5866, 10, -3 }, { 8018, 10, -3 }, { 88898, 10, -4 }, { 35, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { 5, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { 45, 10, -1 }, { 6232, 10, -3 }, { 65074, 10, -4 }, { 6232, 10, -3 }, { 5366, 10, -3 }, { 45, 10, -1 }, { 5, 10, 0 }, { 7142, 10, -3 }, { 535, 10, -2 }, { 71501, 10, -4 }, { 6248, 10, -3 }, { 80219, 10, -4 }, { 88937, 10, -4 }, { 97616, 10, -4 }, { 97655, 10, -4 }, { 288, 10, -2 }, { 512, 10, -2 }, { 2525, 10, -3 }, { 2525, 10, -3 }, { 269, 10, -2 }, { 48923, 10, -4 }, { 54384, 10, -4 }, { 24631, 10, -4 }, { 269, 10, -2 }, { 35369, 10, -4 }, { 36077, 10, -4 }, { 29174, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 60318, 10, -4 }, { 69051, 10, -4 }, { 69831, 10, -4 }, { 39631, 10, -4 }, { 419, 10, -2 }, { 50369, 10, -4 }, { 55369, 10, -4 }, { 531, 10, -2 }, { 44631, 10, -4 }, { 76754, 10, -4 }, { 48095, 10, -4 }, { 62456, 10, -4 }, { 85538, 10, -4 }, { 94256, 10, -4 }, { 86839, 10, -4 }, { 82827, 10, -4 }, { 99714, 10, -4 }, { 103726, 10, -4 }, { 103855, 10, -4 }, { 97679, 10, -4 }, { 91455, 10, -4 } }, y { { -47512, 10, -4 }, { -4211, 10, -4 }, { -30192, 10, -4 }, { -11623, 10, -4 }, { 31273, 10, -4 }, { -21532, 10, -4 }, { -25192, 10, -4 }, { 1624, 10, -3 }, { 31206, 10, -4 }, { -38852, 10, -4 }, { -38852, 10, -4 }, { -30192, 10, -4 }, { -30192, 10, -4 }, { -12872, 10, -4 }, { -47512, 10, -4 }, { -4211, 10, -4 }, { -12872, 10, -4 }, { -21532, 10, -4 }, { -14211, 10, -4 }, { -32864, 10, -4 }, { -4211, 10, -4 }, { 789, 10, -4 }, { -56173, 10, -4 }, { -12872, 10, -4 }, { 857, 10, -4 }, { 11204, 10, -4 }, { 11273, 10, -4 }, { 16481, 10, -4 }, { 2624, 10, -3 }, { 41206, 10, -4 }, { 46173, 10, -4 }, { 56173, 10, -4 }, { -38852, 10, -4 }, { -38852, 10, -4 }, { -26207, 10, -4 }, { -34177, 10, -4 }, { -18241, 10, -4 }, { -24086, 10, -4 }, { -34576, 10, -4 }, { -44412, 10, -4 }, { -52882, 10, -4 }, { -50612, 10, -4 }, { 1895, 10, -4 }, { -2091, 10, -4 }, { -6671, 10, -4 }, { -12872, 10, -4 }, { -19072, 10, -4 }, { -36841, 10, -4 }, { -37621, 10, -4 }, { -28887, 10, -4 }, { -53073, 10, -4 }, { -61542, 10, -4 }, { -59273, 10, -4 }, { -15972, 10, -4 }, { -7502, 10, -4 }, { -9771, 10, -4 }, { -2305, 10, -4 }, { 14242, 10, -4 }, { 22681, 10, -4 }, { 13119, 10, -4 }, { 28086, 10, -4 }, { 4704, 10, -3 }, { 40153, 10, -4 }, { 40339, 10, -4 }, { 47226, 10, -4 }, { 56149, 10, -4 }, { 62373, 10, -4 }, { 56197, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 14, 21, 21, 22, 25, 26, 27 }, aid2 { 15, 1, 17, 22, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 646, 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 4 }, { 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 '00000371F07BB8000000000000000000000000000000000000003000 00000000000000010000001E00100000000D3CE1980633C683C004008802255250008208002522 000888810E6CC88E2636C4B59B873968EEF613D8E9A7BCC8208E00400040000800000080008000 100000000000000000'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 "1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2 -oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propyl-urea" }, { 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 "1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2 -oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea" }, { 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 "1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7, 10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien- 14-yl]-3-propylurea" }, { 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 "1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2 -oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea" }, { 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 "1-[(4S,7S,8R)-5-ethanoyl-8-methoxy-4,7,10-trimethyl-11-oxi danylidene-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3- propyl-urea" }, { 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 "1-[(4S,7S,8R)-5-acetyl-11-keto-8-methoxy-4,7,10-trimethyl- 2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propyl-urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H36N4O5/c1-7-10-24-23(30)25-18-8-9-20-19(11-18 )22(29)26(5)13-21(31-6)15(2)12-27(17(4)28)16(3)14-32-20/h8-9,11,15-16,21H,7,10 ,12-14H2,1-6H3,(H2,24,25,30)/t15-,16-,21-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AQNXNBUYRLAZPE-QYWGDWMGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 17, 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 "448.26857026" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H36N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNC(=O)NC1=CC2=C(C=C1)OCC(N(CC(C(CN(C2=O)C)OC)C)C(=O)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C )OC)C)C(=O)C)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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.26857026" } }, count { heavy-atom 32, 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 } } }