PC-Compound ::= { id { id cid 60189438 }, 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 }, element { 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 14, 49, 15, 16, 19, 8, 11, 16, 12, 13, 19, 15, 17, 37, 9, 12, 28, 10, 14, 29, 11, 15, 30, 13, 31, 32, 33, 18, 34, 35, 22, 20, 21, 36, 25, 38, 26, 23, 41, 42, 24, 39, 40, 27, 43, 44, 24, 46, 47, 45, 48, 26, 50, 51, 52, 53, 54 }, 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, double, 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 } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 14, bottom 10, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 13, bottom 10, below 31, 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 }, conformers { { x { { 92055, 10, -4 }, { 72147, 10, -4 }, { 38379, 10, -4 }, { 2, 10, 0 }, { 53379, 10, -4 }, { 37657, 10, -4 }, { 87147, 10, -4 }, { 60745, 10, -4 }, { 74735, 10, -4 }, { 72147, 10, -4 }, { 58157, 10, -4 }, { 40413, 10, -4 }, { 45947, 10, -4 }, { 83395, 10, -4 }, { 77147, 10, -4 }, { 48379, 10, -4 }, { 92147, 10, -4 }, { 45381, 10, -4 }, { 28225, 10, -4 }, { 88079, 10, -4 }, { 102092, 10, -4 }, { 53379, 10, -4 }, { 95511, 10, -4 }, { 104171, 10, -4 }, { 36054, 10, -4 }, { 27418, 10, -4 }, { 48379, 10, -4 }, { 62945, 10, -4 }, { 79654, 10, -4 }, { 68162, 10, -4 }, { 55957, 10, -4 }, { 40362, 10, -4 }, { 3427, 10, -3 }, { 8738, 10, -3 }, { 7941, 10, -3 }, { 85955, 10, -4 }, { 90247, 10, -4 }, { 5056, 10, -3 }, { 108258, 10, -4 }, { 102092, 10, -4 }, { 8271, 10, -3 }, { 84435, 10, -4 }, { 58129, 10, -4 }, { 58129, 10, -4 }, { 106693, 10, -4 }, { 90903, 10, -4 }, { 99155, 10, -4 }, { 110067, 10, -4 }, { 97425, 10, -4 }, { 35645, 10, -4 }, { 21836, 10, -4 }, { 53749, 10, -4 }, { 45279, 10, -4 }, { 4301, 10, -3 } }, y { { 956, 10, -4 }, { -26024, 10, -4 }, { 2453, 10, -3 }, { -5414, 10, -4 }, { 1587, 10, -3 }, { -668, 10, -3 }, { -17364, 10, -4 }, { 6044, 10, -4 }, { 956, 10, -4 }, { -8704, 10, -4 }, { -3615, 10, -4 }, { 2933, 10, -4 }, { -12272, 10, -4 }, { 5956, 10, -4 }, { -17364, 10, -4 }, { 2453, 10, -3 }, { -26024, 10, -4 }, { -22673, 10, -4 }, { -11101, 10, -4 }, { -3516, 10, -3 }, { -27069, 10, -4 }, { 33191, 10, -4 }, { -41851, 10, -4 }, { -36851, 10, -4 }, { -27311, 10, -4 }, { -21486, 10, -4 }, { 41851, 10, -4 }, { 14254, 10, -4 }, { -2819, 10, -4 }, { -13454, 10, -4 }, { -11826, 10, -4 }, { 9132, 10, -4 }, { 377, 10, -3 }, { 10705, 10, -4 }, { 10705, 10, -4 }, { -26348, 10, -4 }, { -11994, 10, -4 }, { -2608, 10, -3 }, { -26421, 10, -4 }, { -20869, 10, -4 }, { -3206, 10, -3 }, { -40175, 10, -4 }, { 29205, 10, -4 }, { 37176, 10, -4 }, { -42515, 10, -4 }, { -45999, 10, -4 }, { -46867, 10, -4 }, { -34935, 10, -4 }, { 4056, 10, -4 }, { -33498, 10, -4 }, { -24183, 10, -4 }, { 44951, 10, -4 }, { 4722, 10, -3 }, { 38751, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 9, 10, 11, 13, 18, 19, 25 }, aid2 { 13, 19, 28, 14, 15, 31, 18, 25, 26, 26 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 71, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B38000000000000000000000000000001E20000002C4000 000580000000800000001E00100800000D28E18006020003C00200880025525000800000200200 08088108004808501A00C100144000069600888183BE11020E8000000000000000000000000000 0000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C20H27N3O4/c1-2-16(25)23-15-10-22-14(8-5-9-17(22)26 )19(23)18(13(15)11-24)20(27)21-12-6-3-4-7-12/h5,8-9,12-13,15,18-19,24H,2-4,6-7 ,10-11H2,1H3,(H,21,27)/t13-,15-,18+,19+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "UHNTWYWMDWWOOZ-MDUILUSMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { -1, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 373200156, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C20H27N3O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 37344608, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCC(=O)N1C2CN3C(=O)C=CC=C3C1C(C2CO)C(=O)NC4CCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCC(=O)N1[C@@H]2CN3C(=O)C=CC=C3[C@H]1[C@H]([C@@H]2CO)C(=O)NC 4CCCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 9, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 373200156, 10, -6 } } }, count { heavy-atom 27, 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 2 } }