PC-Compounds ::= { { id { id cid 10331436 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 11, 13, 8, 14, 28, 12, 34, 35, 5, 6, 8, 7, 11, 9, 14, 10, 18, 19, 15, 12, 20, 21, 13, 22, 23, 16, 17, 24, 25, 26, 27, 16, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, 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 12, above 3, top 17, bottom 9, below 24, 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 }, conformers { { x { { 77948, 10, -4 }, { 42065, 10, -4 }, { 26067, 10, -4 }, { 51527, 10, -4 }, { 60188, 10, -4 }, { 42065, 10, -4 }, { 60027, 10, -4 }, { 51527, 10, -4 }, { 38958, 10, -4 }, { 69007, 10, -4 }, { 68848, 10, -4 }, { 29173, 10, -4 }, { 78028, 10, -4 }, { 36229, 10, -4 }, { 60188, 10, -4 }, { 68848, 10, -4 }, { 22495, 10, -4 }, { 57847, 10, -4 }, { 53935, 10, -4 }, { 45097, 10, -4 }, { 39164, 10, -4 }, { 7298, 10, -3 }, { 64998, 10, -4 }, { 23107, 10, -4 }, { 84128, 10, -4 }, { 80163, 10, -4 }, { 30029, 10, -4 }, { 40139, 10, -4 }, { 60188, 10, -4 }, { 74217, 10, -4 }, { 1788, 10, -3 }, { 18354, 10, -4 }, { 2711, 10, -3 }, { 2, 10, 0 }, { 30207, 10, -4 } }, y { { 171, 10, -4 }, { -17944, 10, -4 }, { 19223, 10, -4 }, { -4897, 10, -4 }, { 103, 10, -4 }, { -185, 10, -3 }, { 10518, 10, -4 }, { -14897, 10, -4 }, { 7656, 10, -4 }, { 15796, 10, -4 }, { -4897, 10, -4 }, { 9718, 10, -4 }, { 10587, 10, -4 }, { -9897, 10, -4 }, { -19897, 10, -4 }, { -14897, 10, -4 }, { 2275, 10, -4 }, { 16322, 10, -4 }, { 9363, 10, -4 }, { 8529, 10, -4 }, { 13852, 10, -4 }, { 20555, 10, -4 }, { 20524, 10, -4 }, { 10996, 10, -4 }, { 9479, 10, -4 }, { 16408, 10, -4 }, { -9897, 10, -4 }, { -23838, 10, -4 }, { -26097, 10, -4 }, { -17997, 10, -4 }, { 6415, 10, -4 }, { -234, 10, -3 }, { -1866, 10, -4 }, { 20502, 10, -4 }, { 23838, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic }, aid1 { 2, 2, 4, 4, 4, 5, 6, 8, 11, 12, 15 }, aid2 { 8, 14, 5, 6, 8, 11, 14, 15, 16, 3, 16 } } } } } }, 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 { 271, 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 2 }, { 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 '00000371E07320000000000000000000000000000001600000003440 0000000000005891F000001E00100000000C2CE19E063EC6F2C99400A003346744008288203122 2008D9A03E6C980C26E2C4B19B863828E4D011C8E807B0D0F20E80400140001A00000080028000 340000000000000000'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 "(2S)-1-(3,7,8,9-tetrahydropyrano[3,2-e]indol-1-yl)propan-2 -amine" }, { 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 "(2S)-1-(3,7,8,9-tetrahydropyrano[3,2-e]indol-1-yl)-2-propa namine" }, { 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 "(2S)-1-(3,7,8,9-tetrahydropyrano[3,2-e]indol-1-yl)p ropan-2-amine" }, { 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 "(2S)-1-(3,7,8,9-tetrahydropyrano[3,2-e]indol-1-yl)propan-2 -amine" }, { 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 "(2S)-1-(3,7,8,9-tetrahydropyrano[3,2-e]indol-1-yl)propan-2 -amine" }, { 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 "[(1S)-1-methyl-2-(3,7,8,9-tetrahydropyran[3,2-e]indol-1-yl )ethyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H18N2O/c1-9(15)7-10-8-16-12-4-5-13-11(14(10)12 )3-2-6-17-13/h4-5,8-9,16H,2-3,6-7,15H2,1H3/t9-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VVHJUSGIUWQPIT-VIFPVBQESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 22, 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 "230.141913202" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H18N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "230.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CC1=CNC2=C1C3=C(C=C2)OCCC3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@@H](CC1=CNC2=C1C3=C(C=C2)OCCC3)N" }, { 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 { 51, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "230.141913202" } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }