PC-Compounds ::= { { id { id cid 36906 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15 }, aid2 { 13, 15, 8, 9, 20, 7, 26, 27, 5, 7, 16, 17, 6, 9, 8, 10, 11, 18, 12, 19, 13, 21, 22, 23, 24, 14, 25, 14, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 4, bottom 11, below 18, 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 }, conformers { { x { { 2866, 10, -3 }, { 64103, 10, -4 }, { 80102, 10, -4 }, { 6721, 10, -3 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 76995, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 45981, 10, -4 }, { 83673, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 67004, 10, -4 }, { 61072, 10, -4 }, { 72854, 10, -4 }, { 76139, 10, -4 }, { 66029, 10, -4 }, { 45981, 10, -4 }, { 79059, 10, -4 }, { 87814, 10, -4 }, { 88288, 10, -4 }, { 45981, 10, -4 }, { 86168, 10, -4 }, { 75961, 10, -4 }, { 31951, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 103, 10, -4 }, { -17944, 10, -4 }, { 19223, 10, -4 }, { 7656, 10, -4 }, { -185, 10, -3 }, { -4897, 10, -4 }, { 9718, 10, -4 }, { -14897, 10, -4 }, { -9897, 10, -4 }, { 103, 10, -4 }, { 2275, 10, -4 }, { -19897, 10, -4 }, { -4897, 10, -4 }, { -14897, 10, -4 }, { -4897, 10, -4 }, { 13852, 10, -4 }, { 8529, 10, -4 }, { 14332, 10, -4 }, { -9897, 10, -4 }, { -23838, 10, -4 }, { 6303, 10, -4 }, { -1866, 10, -4 }, { -234, 10, -3 }, { 6415, 10, -4 }, { -26097, 10, -4 }, { 20502, 10, -4 }, { 23838, 10, -4 }, { -17997, 10, -4 }, { 472, 10, -4 }, { -7997, 10, -4 }, { -10266, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 6, 6, 7, 8, 10, 12, 13 }, aid2 { 8, 9, 6, 9, 8, 10, 3, 12, 13, 14, 14 } } } } } }, 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 { 21, 10, 1 } }, { 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 3 }, { 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 '00000371E07320000000000000000000000000000001600000003000 0000000000005801F000001E00100000000C2CC19E063EC6F2C99400A003346744008288203122 2008D9A03E6C980C26E2C4B19B84302864D011C8E807B0D0F20E80400100000200000080020000 040000000000000000'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-(5-methoxy-1H-indol-3-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 "1-(5-methoxy-1H-indol-3-yl)-2-propanamine" }, { 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-(5-methoxy-1H-indol-3-yl)propan-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 "1-(5-methoxy-1H-indol-3-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 "1-(5-methoxy-1H-indol-3-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 "[2-(5-methoxy-1H-indol-3-yl)-1-methyl-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/C12H16N2O/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9) 12/h3-4,6-8,14H,5,13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OGNJZVNNKBZFRM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "204.126263138" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H16N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "204.27" }, { 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=C1C=C(C=C2)OC)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CC1=CNC2=C1C=C(C=C2)OC)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 "204.126263138" } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }