PC-Compounds ::= { { id { id cid 24825429 }, 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 { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 2, 13, 41, 3, 4, 7, 5, 6, 32, 8, 33, 34, 8, 35, 36, 9, 37, 38, 9, 11, 39, 40, 10, 12, 14, 42, 16, 17, 15, 43, 44, 18, 19, 45, 46, 47, 20, 48, 49, 21, 50, 22, 51, 25, 52, 26, 53, 23, 54, 55, 24, 56, 24, 57, 28, 58, 59, 60, 27, 61, 27, 62, 63, 29, 64, 65, 30, 66, 67, 31, 68, 69, 70, 71, 72 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 4, bottom 3, below 7, parity counterclockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 6, bottom 5, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 14, below 42, parity any, 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 { { 105388, 10, -4 }, { 105388, 10, -4 }, { 105388, 10, -4 }, { 114851, 10, -4 }, { 114851, 10, -4 }, { 95878, 10, -4 }, { 95878, 10, -4 }, { 120687, 10, -4 }, { 9, 10, 0 }, { 8, 10, 0 }, { 92788, 10, -4 }, { 75, 10, -1 }, { 114049, 10, -4 }, { 75, 10, -1 }, { 65, 10, -1 }, { 99479, 10, -4 }, { 83006, 10, -4 }, { 114049, 10, -4 }, { 122709, 10, -4 }, { 6, 10, 0 }, { 96389, 10, -4 }, { 79916, 10, -4 }, { 5, 10, 0 }, { 86607, 10, -4 }, { 122709, 10, -4 }, { 131369, 10, -4 }, { 131369, 10, -4 }, { 45, 10, -1 }, { 35, 10, -1 }, { 3, 10, 0 }, { 2, 10, 0 }, { 105399, 10, -4 }, { 120224, 10, -4 }, { 11234, 10, -3 }, { 11234, 10, -3 }, { 120224, 10, -4 }, { 90508, 10, -4 }, { 984, 10, -2 }, { 125295, 10, -4 }, { 125295, 10, -4 }, { 100019, 10, -4 }, { 831, 10, -2 }, { 73923, 10, -4 }, { 80826, 10, -4 }, { 80369, 10, -4 }, { 719, 10, -2 }, { 69631, 10, -4 }, { 66077, 10, -4 }, { 59174, 10, -4 }, { 105544, 10, -4 }, { 78858, 10, -4 }, { 108679, 10, -4 }, { 122709, 10, -4 }, { 58923, 10, -4 }, { 65826, 10, -4 }, { 100537, 10, -4 }, { 73852, 10, -4 }, { 51077, 10, -4 }, { 44174, 10, -4 }, { 84691, 10, -4 }, { 122709, 10, -4 }, { 136739, 10, -4 }, { 136739, 10, -4 }, { 43923, 10, -4 }, { 50826, 10, -4 }, { 36077, 10, -4 }, { 29174, 10, -4 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 } }, y { { 1401, 10, -3 }, { 401, 10, -3 }, { -599, 10, -3 }, { 7057, 10, -4 }, { -9038, 10, -4 }, { -9081, 10, -4 }, { 71, 10, -2 }, { -99, 10, -3 }, { -99, 10, -3 }, { -99, 10, -3 }, { 1661, 10, -3 }, { -9651, 10, -4 }, { 1901, 10, -3 }, { 767, 10, -3 }, { -9651, 10, -4 }, { 24042, 10, -4 }, { 18689, 10, -4 }, { 2901, 10, -3 }, { 1401, 10, -3 }, { -18311, 10, -4 }, { 33552, 10, -4 }, { 282, 10, -2 }, { -18311, 10, -4 }, { 35631, 10, -4 }, { 3401, 10, -3 }, { 1901, 10, -3 }, { 2901, 10, -3 }, { -26971, 10, -4 }, { -26971, 10, -4 }, { -35631, 10, -4 }, { -35631, 10, -4 }, { -1449, 10, -3 }, { 10149, 10, -4 }, { 12726, 10, -4 }, { -14707, 10, -4 }, { -1213, 10, -3 }, { -12181, 10, -4 }, { -14745, 10, -4 }, { -5138, 10, -4 }, { 3157, 10, -4 }, { 1711, 10, -3 }, { 4379, 10, -4 }, { -15756, 10, -4 }, { -11771, 10, -4 }, { 1077, 10, -3 }, { 13039, 10, -4 }, { 457, 10, -3 }, { -3545, 10, -4 }, { -753, 10, -3 }, { 22753, 10, -4 }, { 14082, 10, -4 }, { 3211, 10, -3 }, { 781, 10, -3 }, { -24417, 10, -4 }, { -20431, 10, -4 }, { 3816, 10, -3 }, { 29489, 10, -4 }, { -12205, 10, -4 }, { -1619, 10, -3 }, { 41528, 10, -4 }, { 4021, 10, -3 }, { 1591, 10, -3 }, { 3211, 10, -3 }, { -33077, 10, -4 }, { -29092, 10, -4 }, { -20865, 10, -4 }, { -24851, 10, -4 }, { -41737, 10, -4 }, { -37752, 10, -4 }, { -29431, 10, -4 }, { -35631, 10, -4 }, { -41831, 10, -4 } }, style { annotation { wedge-up, wedge-up, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 3, 10, 11, 11, 13, 13, 16, 17, 18, 19, 21, 22, 25, 26 }, aid2 { 1, 32, 14, 16, 17, 18, 19, 21, 22, 25, 26, 24, 24, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 565, 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 1 }, { 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 1 }, { 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 11 }, { 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 '00000371F07A00000000000000000000000000000001820000003060 00000000100000014000001C00100000000D8881180032C082C000008002244240008200002102 00088800006488082022C09191842008609000C8C8071080C00E80000000000000000000000000 000000000009000000'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 "(3aS,6aR)-5-(1-methylnonyl)-N,4-diphenyl-2,3,6,6a-tetrahyd ro-1H-pentalen-3a-amine" }, { 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 "(3aS,6aR)-5-decan-2-yl-N,4-diphenyl-2,3,6,6a-tetrahydro-1H -pentalen-3a-amine" }, { 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 "(3aS,6aR)-5-decan-2-yl-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine" }, { 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 "(3aS,6aR)-5-decan-2-yl-N,4-diphenyl-2,3,6,6a-tetrahydro-1H -pentalen-3a-amine" }, { 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 "(3aS,6aR)-5-decan-2-yl-N,4-diphenyl-2,3,6,6a-tetrahydro-1H -pentalen-3a-amine" }, { 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 "[(3aS,6aR)-5-(1-methylnonyl)-4-phenyl-2,3,6,6a-tetrahydro- 1H-pentalen-3a-yl]-phenyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H41N/c1-3-4-5-6-7-10-16-24(2)28-23-26-19-15-22 -30(26,31-27-20-13-9-14-21-27)29(28)25-17-11-8-12-18-25/h8-9,11-14,17-18,20-21 ,24,26,31H,3-7,10,15-16,19,22-23H2,1-2H3/t24?,26-,30+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YDRMRYPPHSNJNC-RVNDPTKZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 92, 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 "415.323900312" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H41N" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCC(C)C1=C(C2(CCCC2C1)NC3=CC=CC=C3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCC(C)C1=C([C@@]2(CCC[C@@H]2C1)NC3=CC=CC=C3)C4=CC=CC =C4" }, { 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 { 12, 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 "415.323900312" } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }