PC-Compounds ::= { { id { id cid 70593 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 3, 8, 6, 7, 15, 4, 5, 24, 6, 25, 26, 7, 27, 28, 29, 30, 31, 32, 9, 10, 33, 11, 16, 12, 17, 13, 18, 14, 19, 14, 34, 35, 36, 37, 38, 39, 40, 20, 41, 21, 42, 22, 43, 23, 44, 22, 45, 23, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 37321, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45632, 10, -4 }, { 63651, 10, -4 }, { 43406, 10, -4 }, { 65876, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 2, 10, 0 }, { 38106, 10, -4 }, { 71176, 10, -4 }, { 33501, 10, -4 }, { 75781, 10, -4 }, { 28129, 10, -4 }, { 81153, 10, -4 }, { 25811, 10, -4 }, { 83471, 10, -4 }, { 45981, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2654, 10, -3 }, { 22555, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 59891, 10, -4 }, { 51021, 10, -4 }, { 44055, 10, -4 }, { 65227, 10, -4 }, { 58262, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 39555, 10, -4 }, { 69727, 10, -4 }, { 32192, 10, -4 }, { 77091, 10, -4 }, { 236, 10, -2 }, { 85682, 10, -4 }, { 19894, 10, -4 }, { 89389, 10, -4 } }, y { { -5953, 10, -4 }, { -20953, 10, -4 }, { -10953, 10, -4 }, { -5953, 10, -4 }, { -20953, 10, -4 }, { -10953, 10, -4 }, { -25953, 10, -4 }, { 4047, 10, -4 }, { 8386, 10, -4 }, { 8385, 10, -4 }, { 18135, 10, -4 }, { 18135, 10, -4 }, { 25953, 10, -4 }, { 25953, 10, -4 }, { -25953, 10, -4 }, { 1184, 10, -4 }, { 1184, 10, -4 }, { 21358, 10, -4 }, { 21358, 10, -4 }, { 4177, 10, -4 }, { 4177, 10, -4 }, { 14333, 10, -4 }, { 14332, 10, -4 }, { -4753, 10, -4 }, { -1204, 10, -4 }, { -1204, 10, -4 }, { -26779, 10, -4 }, { -19877, 10, -4 }, { -5127, 10, -4 }, { -1203, 10, -3 }, { -30703, 10, -4 }, { -30703, 10, -4 }, { 748, 10, -4 }, { 31998, 10, -4 }, { 28643, 10, -4 }, { 28643, 10, -4 }, { 31998, 10, -4 }, { -20584, 10, -4 }, { -29053, 10, -4 }, { -31322, 10, -4 }, { -4844, 10, -4 }, { -4845, 10, -4 }, { 27418, 10, -4 }, { 27418, 10, -4 }, { -57, 10, -4 }, { -58, 10, -4 }, { 16183, 10, -4 }, { 16182, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 11, 12, 16, 17, 18, 19, 20, 21 }, aid2 { 11, 16, 12, 17, 18, 19, 20, 21, 22, 23, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 352, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { 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 "2021.10.14" }, value binary '00000371E07A20000000000000000000000000000000000000003C60 80000600000000014000001E00000000000C14E198063200830004008002204200000200002000 0008880008088808262280B11886300026C00188A80790C0E00E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11 ,13-hexaenyloxy)piperidine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11 ,13-hexaenyloxy)piperidine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(1 5),3,5,7,11,13-hexaenyloxy)piperidine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11 ,13-hexaenyloxy)piperidine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11 ,13-hexaenyloxy)piperidine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11 ,13-hexaenyloxy)piperidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H25NO/c1-22-14-12-18(13-15-22)23-21-19-8-4-2-6 -16(19)10-11-17-7-3-5-9-20(17)21/h2-9,18,21H,10-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MNIZCABHARMLFF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "307.193614421" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H25NO" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "307.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCC(CC1)OC2C3=CC=CC=C3CCC4=CC=CC=C24" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCC(CC1)OC2C3=CC=CC=C3CCC4=CC=CC=C24" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 125, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "307.193614421" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }