56588076 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 70 71 72 73 74 75 76 9 9 9 8 8 7 7 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 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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 30 31 32 32 33 33 34 35 35 36 36 37 37 38 38 39 39 40 41 41 42 42 43 45 45 45 45 46 76 46 16 17 19 14 18 57 30 32 31 34 44 12 13 14 15 16 47 48 17 49 50 51 52 18 20 53 54 55 56 21 23 58 59 22 60 24 61 24 62 25 26 63 27 64 28 65 29 66 29 67 30 31 33 34 35 36 37 38 39 68 41 69 42 70 40 71 40 72 44 43 73 43 74 75 46 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 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 70 71 72 73 74 75 76 4.2902 3.9242 5.2902 6.5223 5.6562 3.1333 3.6333 6.5974 8.3295 10.9834 3.1333 2.2673 3.9993 3.9423 2.3243 2.2673 3.9993 2.6333 3.1333 1.3089 1.9483 0.606 3.9993 0.9278 3.9993 4.8654 4.8654 5.7314 5.7314 6.5974 7.4634 7.4634 7.4634 8.3295 7.4474 6.5974 8.3295 9.2395 8.3454 9.2475 6.5974 8.3295 7.4634 10.1154 4.7902 5.6562 2.0552 1.6567 4.6099 4.2114 4.2523 4.5087 1.6567 2.0552 4.2114 4.6099 3.9977 2.5227 2.9213 1.1241 2.1467 0 0.5148 3.4624 4.8654 4.8654 6.2683 6.9069 6.0605 8.8664 9.7728 8.343 6.0605 8.8664 7.4634 7.0592 1.732 0.366 0 0.866 2.366 11.0716 14.6104 7.0716 8.0716 4.5298 13.0716 12.5716 12.5716 13.6594 13.6594 11.5716 11.5716 14.6104 10.0716 13.4271 15.3952 14.1958 9.5716 15.1865 8.5716 10.0716 8.0716 9.5716 8.5716 8.0716 8.5716 6.5716 9.5716 7.0716 5.5301 10.0716 10.0716 6.5648 5.0024 5.5232 11.0716 11.0716 11.5716 5.0265 0.866 1.366 13.1542 12.4639 12.4639 13.1542 13.1225 13.9116 11.6793 10.989 10.989 11.6793 15.112 10.1793 9.489 12.8353 15.9826 14.0646 15.6488 8.2616 10.6916 7.4516 9.8816 5.2263 9.7616 9.7616 6.881 4.3824 11.3816 11.3816 12.1916 1.176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 15 15 18 20 21 22 23 23 25 26 27 28 30 32 32 33 33 34 35 36 37 38 39 41 42 30 32 31 34 18 20 21 22 24 24 25 26 27 28 29 29 31 34 35 36 37 38 39 41 42 40 40 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 942 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 00000371E07FB1800000000000000000000000000001600000003C78C1820000000058B1F400001F00100800000E08C19E1430C8B3C81200B80724F24C00A280242112200898A038749808E0E2C09191942008609000C8C80F1080C00FC8000040000200209000008000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-2-[4-(spiro[indoline-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-2-[4-(1'-spiro[1,2-dihydroindole-3,4'-piperidine]ylmethyl)phenyl]-6-quinoxalinecarbonitrile;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-2-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-phenyl-2-[4-(spiro[indoline-3,4'-piperidine]-1'-ylmethyl)phenyl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H29N5.C2HF3O2/c35-21-25-12-15-30-31(20-25)38-32(26-6-2-1-3-7-26)33(37-30)27-13-10-24(11-14-27)22-39-18-16-34(17-19-39)23-36-29-9-5-4-8-28(29)34;3-2(4,5)1(6)7/h1-15,20,36H,16-19,22-23H2;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AQJJMWBABZCFHL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 621.23515970 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H30F3N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 621.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC12CNC3=CC=CC=C23)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C6)C#N)N=C5C7=CC=CC=C7.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC12CNC3=CC=CC=C23)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C6)C#N)N=C5C7=CC=CC=C7.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 621.23515970 46 0 0 0 0 0 0 0 2 -1