53300694 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 77 78 79 9 9 9 8 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 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 32 33 33 34 34 35 36 36 37 37 38 38 39 39 40 40 41 42 42 42 43 43 44 44 45 46 46 46 46 19 47 79 47 15 16 17 12 18 19 19 20 59 31 33 32 35 13 14 48 15 49 50 16 51 52 53 54 55 56 21 57 58 20 22 23 24 25 26 60 27 61 28 62 29 63 27 64 65 30 66 30 67 31 32 34 35 36 38 39 37 40 42 41 68 43 69 44 70 41 71 72 73 74 75 45 76 45 77 78 47 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 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 77 78 79 12.9628 12.5967 13.9628 5.7766 15.1948 14.3288 7.5319 7.5319 7.0319 3.2018 3.2018 7.5319 6.6659 8.3979 6.6659 8.3979 7.5319 8.3366 6.7272 8.026 6.6659 9.3151 8.6938 6.6659 5.7998 9.983 9.6723 5.7998 4.9338 4.9338 4.0678 4.0678 2.3358 4.9338 2.3358 1.4418 1.4418 4.9338 5.7998 0.5357 0.5357 1.4534 5.7998 6.6659 6.6659 13.4628 14.3288 6.995 6.0553 6.4538 8.61 9.0085 6.4538 6.0553 9.0085 8.61 8.1425 7.744 6.6657 9.5078 8.5012 7.2028 5.7998 10.5897 10.0864 5.7998 4.3969 1.449 4.3969 5.7998 0 0 0.8334 1.4605 2.0733 5.7998 7.2028 7.2028 15.7318 6.7929 5.4269 5.0609 2.5948 5.9269 7.4269 5.8678 2.8678 1.3379 8.3677 10.3678 3.8678 4.3678 4.3678 5.3678 5.3678 6.8678 2.2841 2.2841 1.3336 7.3678 2.4904 0.5893 8.3677 6.8678 1.7461 0.7955 8.8677 7.3678 8.3677 8.8677 9.8677 8.8677 10.3678 9.8677 8.3331 10.4024 11.3678 9.8677 8.8469 9.8886 7.3332 11.8678 10.3678 11.3678 5.9269 6.4269 3.5578 4.4754 3.7851 3.7851 4.4754 5.9504 5.2601 5.2601 5.9504 6.7601 7.4504 0.8376 3.0797 0 8.6778 6.2478 1.8739 0.3341 9.4878 7.0578 11.0224 11.6778 9.2478 8.5349 10.2006 7.326 6.7132 7.3403 12.4878 10.0578 11.6778 6.2369 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 8 8 8 8 9 9 10 10 11 11 18 18 20 21 21 22 23 24 25 26 28 29 31 33 33 34 34 35 36 37 38 39 40 43 44 18 19 19 20 31 33 32 35 20 22 23 24 25 26 27 28 29 27 30 30 32 35 36 38 39 37 40 41 43 44 41 45 45 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 929 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB1800000000000000000000000000001600000003C78C1820000000058B1F400001F00100800000C28C19E1433C8B3C81200A80324F25C008280242112200898203874988860E2C0D191942008689602C8C8271080C00E40000040000200208000008000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[[4-(8-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl]-4-piperidyl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[[4-(8-methyl-3-phenyl-2-quinoxalinyl)phenyl]methyl]-4-piperidinyl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1<I>H</I>-benzimidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[[4-(8-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-[4-(8-methyl-3-phenyl-quinoxalin-2-yl)benzyl]-4-piperidyl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H31N5O.C2HF3O2/c1-23-8-7-12-29-31(23)37-33(32(35-29)25-9-3-2-4-10-25)26-16-14-24(15-17-26)22-38-20-18-27(19-21-38)39-30-13-6-5-11-28(30)36-34(39)40;3-2(4,5)1(6)7/h2-17,27H,18-22H2,1H3,(H,36,40);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YZTVECAFAQRQKL-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 639.24572439 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H32F3N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 639.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C(=CC=C1)N=C(C(=N2)C3=CC=C(C=C3)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O)C7=CC=CC=C7.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C(=CC=C1)N=C(C(=N2)C3=CC=C(C=C3)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O)C7=CC=CC=C7.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 639.24572439 47 0 0 0 0 0 0 0 2 -1