PC-Compounds ::= { { id { id cid 71103499 }, 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 }, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 8, 9, 11, 10, 42, 43, 19, 20, 47, 6, 7, 12, 28, 8, 29, 30, 9, 31, 32, 33, 34, 35, 36, 11, 13, 14, 16, 17, 15, 37, 38, 39, 40, 41, 18, 19, 21, 44, 22, 45, 20, 23, 46, 25, 24, 48, 24, 49, 26, 50, 51, 27, 52, 27, 53, 54 }, order { double, single, single, single, single, single, single, single, single, 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, single, double, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 13, below 14, 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 }, conformers { { x { { 76138, 10, -4 }, { 72566, 10, -4 }, { 57612, 10, -4 }, { 46783, 10, -4 }, { 78779, 10, -4 }, { 85458, 10, -4 }, { 68994, 10, -4 }, { 82351, 10, -4 }, { 65888, 10, -4 }, { 59674, 10, -4 }, { 69459, 10, -4 }, { 81886, 10, -4 }, { 49889, 10, -4 }, { 61737, 10, -4 }, { 46783, 10, -4 }, { 75208, 10, -4 }, { 91671, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 78314, 10, -4 }, { 94778, 10, -4 }, { 2866, 10, -3 }, { 88099, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 74639, 10, -4 }, { 90927, 10, -4 }, { 89283, 10, -4 }, { 68789, 10, -4 }, { 62856, 10, -4 }, { 82557, 10, -4 }, { 88489, 10, -4 }, { 60418, 10, -4 }, { 62062, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 5567, 10, -3 }, { 63015, 10, -4 }, { 67803, 10, -4 }, { 51719, 10, -4 }, { 62227, 10, -4 }, { 69141, 10, -4 }, { 95812, 10, -4 }, { 58819, 10, -4 }, { 48709, 10, -4 }, { 74174, 10, -4 }, { 100844, 10, -4 }, { 2866, 10, -3 }, { 90025, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -1815, 10, -3 }, { -1202, 10, -4 }, { -2984, 10, -4 }, { -40431, 10, -4 }, { 17809, 10, -4 }, { 10366, 10, -4 }, { 15747, 10, -4 }, { 861, 10, -4 }, { 6241, 10, -4 }, { -12769, 10, -4 }, { -10707, 10, -4 }, { 27314, 10, -4 }, { -14831, 10, -4 }, { -22554, 10, -4 }, { -24336, 10, -4 }, { 34757, 10, -4 }, { 29376, 10, -4 }, { -27384, 10, -4 }, { -32384, 10, -4 }, { -37384, 10, -4 }, { 44262, 10, -4 }, { 38881, 10, -4 }, { -22384, 10, -4 }, { 46324, 10, -4 }, { -42384, 10, -4 }, { -27384, 10, -4 }, { -37384, 10, -4 }, { 22423, 10, -4 }, { 7446, 10, -4 }, { 15245, 10, -4 }, { 21943, 10, -4 }, { 1662, 10, -3 }, { -5336, 10, -4 }, { -13, 10, -4 }, { 9162, 10, -4 }, { 1362, 10, -4 }, { -8635, 10, -4 }, { -13958, 10, -4 }, { -23833, 10, -4 }, { -28621, 10, -4 }, { -21276, 10, -4 }, { -1058, 10, -4 }, { 1157, 10, -4 }, { 33478, 10, -4 }, { 24761, 10, -4 }, { -32384, 10, -4 }, { -46324, 10, -4 }, { 48877, 10, -4 }, { 4016, 10, -3 }, { -16184, 10, -4 }, { 52218, 10, -4 }, { -48584, 10, -4 }, { -24284, 10, -4 }, { -40484, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 10, 12, 12, 15, 15, 16, 17, 18, 18, 20, 21, 22, 23, 25, 26 }, aid2 { 19, 20, 11, 16, 17, 18, 19, 21, 22, 20, 23, 25, 24, 24, 26, 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 { 51, 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 "2021.05.07" }, 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 8000000000005801F400001E00100000000D88C19E043EC0F3C99000A803357754008280203102 2008D9A1B864980860F2C09191942008609600C8C8071889C08E80000000000200000000000000 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 "2-amino-3-(1H-indol-3-yl)-2-methyl-1-(4-phenyl-1-piperidyl )propan-1-one" }, { 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 "2-amino-3-(1H-indol-3-yl)-2-methyl-1-(4-phenyl-1-piperidin yl)-1-propanone" }, { 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 "2-amino-3-(1H-indol-3-yl)-2-methyl-1-(4-phenylpiper idin-1-yl)propan-1-one" }, { 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 "2-amino-3-(1H-indol-3-yl)-2-methyl-1-(4-phenylpiperidin-1- yl)propan-1-one" }, { 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 "2-azanyl-3-(1H-indol-3-yl)-2-methyl-1-(4-phenylpiperidin-1 -yl)propan-1-one" }, { 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 "2-amino-3-(1H-indol-3-yl)-2-methyl-1-(4-phenylpiperidino)p ropan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H27N3O/c1-23(24,15-19-16-25-21-10-6-5-9-20(19) 21)22(27)26-13-11-18(12-14-26)17-7-3-2-4-8-17/h2-10,16,18,25H,11-15,24H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MNBAGSLENZYMKH-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 { 34, 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 "361.215412493" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H27N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CC1=CNC2=CC=CC=C21)(C(=O)N3CCC(CC3)C4=CC=CC=C4)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CC1=CNC2=CC=CC=C21)(C(=O)N3CCC(CC3)C4=CC=CC=C4)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 621, 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 "361.215412493" } }, count { heavy-atom 27, 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 } } }