60193869 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 62 63 64 65 66 67 68 69 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 25 25 26 26 27 27 29 29 30 30 31 31 32 32 33 33 34 35 35 36 37 37 38 39 39 39 40 34 36 21 58 22 24 28 39 11 16 22 17 18 24 15 20 52 11 12 13 14 41 42 15 19 17 43 44 18 45 46 16 21 47 48 49 50 51 20 23 25 53 54 27 26 55 29 28 56 28 57 30 31 32 33 34 59 35 60 36 61 37 62 38 38 63 40 40 64 65 66 67 68 69 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 16 7 15 21 47 1 1 1 5 255 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 62 63 64 65 66 67 68 69 12.4587 8.9946 6.3966 8.9946 6.3966 2.411 8.1286 7.2626 5.4503 7.2626 8.1286 6.3966 6.3966 8.1286 6.3966 7.2626 6.3966 8.1286 5.4503 4.8667 7.2626 8.9946 5.043 7.2626 3.8353 4.014 9.8606 3.406 8.1286 10.7267 9.8606 8.1286 8.9946 11.5927 10.7267 8.9946 9.8606 11.5927 2 9.8606 8.3406 8.7392 6.1845 5.786 8.7392 8.3406 7.7995 5.786 6.1845 8.3406 8.7392 5.2577 7.8732 7.4746 5.4128 3.4771 3.7635 6.3966 10.7267 9.3237 7.5917 8.9946 10.7267 10.3976 12.1296 1.4348 1.7452 2.5652 10.3976 2.94 -5.06 4.44 3.94 -2.56 0.8064 2.44 -1.06 2.7447 0.94 1.44 1.44 0.44 0.44 2.44 2.94 -0.56 -0.56 1.1353 1.94 3.94 2.94 0.1833 -2.06 1.8486 0.068 2.44 0.9062 -2.56 2.94 1.44 -3.56 -2.06 2.44 0.94 -4.06 -2.56 1.44 -0.1052 -3.56 0.8574 1.5477 1.0226 0.3323 0.3323 1.0226 3.25 -0.4523 -1.1426 -1.1426 -0.4523 3.334 3.8323 4.5226 -0.3144 2.3546 -0.4991 5.06 3.56 1.13 -3.87 -1.44 0.32 -2.25 1.13 0.1496 -0.6704 -0.36 -3.87 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 12 16 19 19 20 23 25 26 27 27 29 29 30 31 32 33 34 35 36 37 15 20 15 19 21 20 23 25 26 28 28 30 31 32 33 34 35 36 37 38 38 40 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 930 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39800000000000000000000000000001600000003C78C102000000005801F400001F00100800000E2CE19E0E32C6F3C99600A803257254008288202522200899213E6CD80E76F2C4B59B94712866D619D8E98798D8F38FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(3-fluorophenyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-fluorophenyl)-[(1S)-2-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>S</I>)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-1&apos;-yl]-(3-fluorophenyl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-(3-fluorophenyl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-fluorophenyl)-[(1S)-2-(3-fluorophenyl)carbonyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-2-(3-fluorobenzoyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1'-yl]-(3-fluorophenyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H29F2N3O4/c1-40-23-8-9-24-25(16-23)34-28-26(17-37)36(30(39)20-5-3-7-22(33)15-20)18-31(27(24)28)10-12-35(13-11-31)29(38)19-4-2-6-21(32)14-19/h2-9,14-16,26,34,37H,10-13,17-18H2,1H3/t26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BGJRHCWMLVDGJI-AREMUKBSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.21261274 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H29F2N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CCN(CC4)C(=O)C5=CC(=CC=C5)F)C(=O)C6=CC(=CC=C6)F)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)C5=CC(=CC=C5)F)C(=O)C6=CC(=CC=C6)F)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.21261274 40 1 1 0 0 0 0 0 1 -1