PC-Compounds ::= { { id { id cid 23723566 }, 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 }, element { o, n, n, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 28, 28 }, aid2 { 27, 5, 9, 14, 7, 16, 45, 26, 27, 54, 6, 7, 29, 11, 12, 13, 8, 10, 15, 10, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 17, 43, 44, 16, 18, 19, 22, 23, 20, 46, 21, 47, 21, 48, 49, 24, 50, 25, 51, 26, 52, 26, 53, 28, 55, 56, 57 }, order { double, 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, double, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 29, 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 }, conformers { { x { { 120027, 10, -4 }, { 70547, 10, -4 }, { 45274, 10, -4 }, { 1072, 10, -2 }, { 63518, 10, -4 }, { 66498, 10, -4 }, { 53364, 10, -4 }, { 50274, 10, -4 }, { 67328, 10, -4 }, { 57123, 10, -4 }, { 69478, 10, -4 }, { 76044, 10, -4 }, { 56952, 10, -4 }, { 80321, 10, -4 }, { 40274, 10, -4 }, { 37183, 10, -4 }, { 8704, 10, -3 }, { 33424, 10, -4 }, { 27029, 10, -4 }, { 23219, 10, -4 }, { 2, 10, 0 }, { 96814, 10, -4 }, { 83987, 10, -4 }, { 103534, 10, -4 }, { 90707, 10, -4 }, { 10048, 10, -3 }, { 116974, 10, -4 }, { 123693, 10, -4 }, { 6957, 10, -3 }, { 67513, 10, -4 }, { 73466, 10, -4 }, { 51824, 10, -4 }, { 59387, 10, -4 }, { 75396, 10, -4 }, { 71325, 10, -4 }, { 6356, 10, -3 }, { 74196, 10, -4 }, { 81962, 10, -4 }, { 77891, 10, -4 }, { 588, 10, -2 }, { 51034, 10, -4 }, { 55105, 10, -4 }, { 85566, 10, -4 }, { 77976, 10, -4 }, { 45274, 10, -4 }, { 35408, 10, -4 }, { 25182, 10, -4 }, { 19088, 10, -4 }, { 1394, 10, -3 }, { 98707, 10, -4 }, { 77928, 10, -4 }, { 109593, 10, -4 }, { 88814, 10, -4 }, { 105307, 10, -4 }, { 119102, 10, -4 }, { 12786, 10, -3 }, { 128285, 10, -4 } }, y { { -12551, 10, -4 }, { 3316, 10, -4 }, { 14558, 10, -4 }, { -2419, 10, -3 }, { 11002, 10, -4 }, { 20548, 10, -4 }, { 868, 10, -3 }, { -831, 10, -4 }, { -6591, 10, -4 }, { -8678, 10, -4 }, { 30094, 10, -4 }, { 17568, 10, -4 }, { 23528, 10, -4 }, { 5432, 10, -4 }, { -831, 10, -4 }, { 868, 10, -3 }, { -1973, 10, -4 }, { -8678, 10, -4 }, { 11002, 10, -4 }, { -6591, 10, -4 }, { 3316, 10, -4 }, { 144, 10, -4 }, { -11496, 10, -4 }, { -7262, 10, -4 }, { -18901, 10, -4 }, { -16784, 10, -4 }, { -22073, 10, -4 }, { -29479, 10, -4 }, { 1235, 10, -3 }, { -12788, 10, -4 }, { -7469, 10, -4 }, { -11896, 10, -4 }, { -1445, 10, -3 }, { 28246, 10, -4 }, { 36012, 10, -4 }, { 31941, 10, -4 }, { 1165, 10, -3 }, { 15721, 10, -4 }, { 23486, 10, -4 }, { 29447, 10, -4 }, { 25376, 10, -4 }, { 1761, 10, -3 }, { 8738, 10, -4 }, { 11172, 10, -4 }, { 20758, 10, -4 }, { -14552, 10, -4 }, { 16921, 10, -4 }, { -11214, 10, -4 }, { 4628, 10, -4 }, { 6048, 10, -4 }, { -12808, 10, -4 }, { -595, 10, -3 }, { -24805, 10, -4 }, { -30094, 10, -4 }, { -33645, 10, -4 }, { -3407, 10, -3 }, { -25312, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 7, 8, 15, 15, 16, 17, 17, 18, 19, 20, 22, 23, 24, 25 }, aid2 { 7, 16, 6, 8, 15, 16, 18, 19, 22, 23, 20, 21, 21, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 549, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 4 }, { 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 '00000371E07B20000000000000000000000000000001600000003C60 8000000000005801F400001E00100000000E28C19E0432C0F3C99000A803257254008280202102 200899203864980860E2C09191942008609400C8C8071080C00F88000000000200001000000000 040000000000000000'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 "N-[4-[(1-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2 -yl)methyl]phenyl]acetamide" }, { 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 "N-[4-[(1-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2 -yl)methyl]phenyl]acetamide" }, { 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 "N-[4-[(1-tert-butyl-1,3,4,9-tetrahydropyrido [3,4-b]indol-2-yl)methyl]phenyl]acetamide" }, { 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 "N-[4-[(1-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2 -yl)methyl]phenyl]acetamide" }, { 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 "N-[4-[(1-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2 -yl)methyl]phenyl]ethanamide" }, { 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 "N-[4-[(1-tert-butyl-1,3,4,9-tetrahydro-beta-carbolin-2-yl) methyl]phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H29N3O/c1-16(28)25-18-11-9-17(10-12-18)15-27-1 4-13-20-19-7-5-6-8-21(19)26-22(20)23(27)24(2,3)4/h5-12,23,26H,13-15H2,1-4H3,(H ,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZXRXZGRSZBBFGN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 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 "375.231062557" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H29N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "375.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=C(C=C1)CN2CCC3=C(C2C(C)(C)C)NC4=CC=CC=C34" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=C(C=C1)CN2CCC3=C(C2C(C)(C)C)NC4=CC=CC=C34" }, { 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 { 481, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "375.231062557" } }, count { heavy-atom 28, 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 } } }