PC-Compounds ::= { { id { id cid 60193902 }, 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 }, element { f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 30, 17, 22, 54, 27, 33, 9, 10, 20, 11, 13, 17, 14, 21, 48, 9, 10, 11, 12, 34, 35, 36, 37, 38, 39, 14, 16, 14, 22, 40, 17, 18, 19, 41, 21, 23, 19, 42, 43, 44, 45, 24, 46, 47, 25, 49, 50, 26, 51, 28, 29, 27, 52, 27, 53, 30, 55, 31, 56, 32, 32, 57, 58, 59, 60, 61 }, order { single, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 22, below 40, parity clockwise, 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 }, conformers { { x { { 89946, 10, -4 }, { 89946, 10, -4 }, { 63966, 10, -4 }, { 2411, 10, -3 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 98606, 10, -4 }, { 54503, 10, -4 }, { 89946, 10, -4 }, { 103607, 10, -4 }, { 108607, 10, -4 }, { 72626, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 5043, 10, -3 }, { 81286, 10, -4 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 81286, 10, -4 }, { 89946, 10, -4 }, { 89946, 10, -4 }, { 98606, 10, -4 }, { 98606, 10, -4 }, { 2, 10, 0 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 77995, 10, -4 }, { 100211, 10, -4 }, { 98857, 10, -4 }, { 108356, 10, -4 }, { 114433, 10, -4 }, { 109683, 10, -4 }, { 6652, 10, -3 }, { 70505, 10, -4 }, { 52577, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 54128, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 63966, 10, -4 }, { 75917, 10, -4 }, { 89946, 10, -4 }, { 103976, 10, -4 }, { 103976, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { -47671, 10, -4 }, { 36471, 10, -4 }, { 41471, 10, -4 }, { 5135, 10, -4 }, { -7671, 10, -4 }, { 21471, 10, -4 }, { 24518, 10, -4 }, { 6471, 10, -4 }, { -6, 10, -2 }, { -6, 10, -2 }, { 11471, 10, -4 }, { 11471, 10, -4 }, { 26471, 10, -4 }, { 21471, 10, -4 }, { 21471, 10, -4 }, { 8424, 10, -4 }, { 26471, 10, -4 }, { 12811, 10, -4 }, { 21471, 10, -4 }, { -17671, 10, -4 }, { 16471, 10, -4 }, { 36471, 10, -4 }, { -1096, 10, -4 }, { -22671, 10, -4 }, { 15556, 10, -4 }, { -2249, 10, -4 }, { 6134, 10, -4 }, { -32671, 10, -4 }, { -17671, 10, -4 }, { -37671, 10, -4 }, { -22671, 10, -4 }, { -32671, 10, -4 }, { -3981, 10, -4 }, { 3784, 10, -4 }, { -4984, 10, -4 }, { -4984, 10, -4 }, { 3784, 10, -4 }, { 5645, 10, -4 }, { 12548, 10, -4 }, { 29571, 10, -4 }, { 2746, 10, -3 }, { 8826, 10, -4 }, { 8826, 10, -4 }, { 1935, 10, -3 }, { 27577, 10, -4 }, { -16594, 10, -4 }, { -23497, 10, -4 }, { 30412, 10, -4 }, { 35394, 10, -4 }, { 42297, 10, -4 }, { -6073, 10, -4 }, { 20617, 10, -4 }, { -792, 10, -3 }, { 47671, 10, -4 }, { -35771, 10, -4 }, { -11471, 10, -4 }, { -19571, 10, -4 }, { -35771, 10, -4 }, { -1432, 10, -4 }, { -9633, 10, -4 }, { -6529, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 12, 12, 13, 16, 16, 21, 23, 24, 24, 25, 26, 28, 29, 30, 31 }, aid2 { 14, 21, 14, 16, 22, 21, 23, 25, 26, 28, 29, 27, 27, 30, 31, 32, 32 } } } } } }, 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 { 742, 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 5 }, { 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 5 }, { 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 '00000371E07B31000000000000000000000018005801600000003C60 8000000000005801F400001F00100800000F2CE19E0E32C6F3C99600A803257254008288202122 200899213E6C980E76F2C4F19B94702866D619D8E80790D0F30FA0000002000200004000000400 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 "cyclopropyl-[(1S)-1 '-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-py rido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone" }, { 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 "cyclopropyl-[(1S)-1 '-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H- pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone" }, { 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 "cyclopropyl-[(1S)-1'-[(3-fluorophenyl)methyl]- 1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3 '-azetidine]-2-yl]methanone" }, { 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 "cyclopropyl-[(1S)-1 '-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyr ido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone" }, { 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 "cyclopropyl-[(1S)-1 '-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-py rido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone" }, { 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 "cyclopropyl-[(1S)-1 '-(3-fluorobenzyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4, 3'-azetidine]-2-yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H28FN3O3/c1-33-19-7-8-20-21(10-19)28-24-22(12- 31)30(25(32)17-5-6-17)15-26(23(20)24)13-29(14-26)11-16-3-2-4-18(27)9-16/h2-4,7 -10,17,22,28,31H,5-6,11-15H2,1H3/t22-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CTYGJNYXVZWFLR-JOCHJYFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 24, 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 "449.21146993" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H28FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "449.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)CC5=CC(=CC=C5)F)C(=O )C6CC6)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5=CC(=CC=C5)F) C(=O)C6CC6)CO" }, { 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 { 688, 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 "449.21146993" } }, count { heavy-atom 33, 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 } } }