56947267 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 8 8 8 8 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 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 18 18 19 19 19 20 20 21 22 22 23 24 24 25 25 25 26 27 27 27 28 28 29 29 30 31 31 32 32 33 33 34 35 36 36 37 37 38 38 39 39 40 40 41 42 12 26 16 21 26 16 17 19 10 21 51 30 38 35 41 10 11 14 16 12 43 13 44 45 15 46 15 47 48 17 18 49 50 20 22 52 24 53 54 23 55 25 23 56 57 28 29 27 58 59 30 31 60 61 32 62 33 63 35 36 37 34 64 34 65 66 67 39 68 40 69 41 70 42 71 42 72 73 74 1 1 2 2 2 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 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 9 10 14 11 16 2 1 10 6 12 9 43 2 1 12 1 15 10 46 2 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 6.2594 6.0795 7.1254 5.3934 5.0274 6.2594 7.9915 7.9915 4.5274 5.3934 3.6613 5.3934 3.6613 3.7183 4.5274 5.3364 4.0274 2.7029 5.6151 3.3424 7.1254 2 2.3219 5.2084 7.9915 6.2594 8.8575 4.2139 5.7962 7.1254 9.7235 3.8072 5.3895 4.3949 7.1254 10.5895 9.7235 8.8575 11.4556 10.5895 8.8575 11.4556 5.3934 3.4493 3.0508 5.3934 3.0508 3.4493 4.1288 4.9259 6.2594 2.5182 6.0458 6.1292 3.5408 1.394 1.9088 8.39 7.5929 8.459 9.256 3.8495 6.4128 3.1906 5.7539 4.1428 6.5885 10.5895 9.1866 9.3944 11.9925 10.5895 9.3944 11.9925 -2.0442 1.2127 -1.5442 -3.5442 1.4946 -0.0442 -3.0442 -5.0442 -0.0442 -0.5442 -0.5442 -1.5442 -1.5442 0.5435 -2.0442 0.5435 1.4946 0.3113 2.3036 2.2793 -0.5442 1.08 2.0706 3.2172 -0.0442 -3.0442 -0.5442 3.3217 4.0262 -3.5442 -0.0442 4.2352 4.9397 5.0442 -4.5442 -0.5442 0.9558 -3.5442 -0.0442 1.4558 -4.5442 0.9558 0.0758 0.0384 -0.6519 -2.1642 -1.4366 -2.1269 -2.5192 -2.5192 0.5758 -0.2805 1.8576 2.6503 2.8667 0.9487 2.533 0.4307 0.4307 -1.0192 -1.0192 2.8201 3.9614 4.3 5.4413 5.6106 -4.8543 -1.1642 1.2658 -3.2342 -0.3542 2.0758 -4.8543 1.2658 8 8 8 8 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 10 12 14 14 17 18 20 22 24 24 28 29 30 31 31 32 33 36 37 38 39 40 30 38 35 41 11 6 1 17 18 20 22 23 23 28 29 32 33 35 36 37 34 34 39 40 41 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 948 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000001600000003C60C182000000005801D400001E00100000000E3CE19E063CC893C81400A80335F75C0482802437122008D881B87CC80A647AC0F5B9972088669600D8E8C7BED8F38F80000000000200000000020000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S,2R,3S)-1'-benzyl-2'-oxo-2-(3-phenylpropanoylamino)spiro[cyclohexane-3,3'-indoline]-1-yl] pyrazine-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-pyrazinecarboxylic acid [(1S,2R,3S)-2'-oxo-2-[(1-oxo-3-phenylpropyl)amino]-1'-(phenylmethyl)-1-spiro[cyclohexane-3,3'-indole]yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>S</I>,2<I>R</I>,3<I>S</I>)-1&apos;-benzyl-2&apos;-oxo-2-(3-phenylpropanoylamino)spiro[cyclohexane-3,3&apos;-indole]-1-yl] pyrazine-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S,2R,3S)-1'-benzyl-2'-oxo-2-(3-phenylpropanoylamino)spiro[cyclohexane-3,3'-indole]-1-yl] pyrazine-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S,2R,3S)-2'-oxidanylidene-1'-(phenylmethyl)-2-(3-phenylpropanoylamino)spiro[cyclohexane-3,3'-indole]-1-yl] pyrazine-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 pyrazinic acid [(1S,2R,3S)-1'-benzyl-2-(hydrocinnamoylamino)-2'-keto-spiro[cyclohexane-3,3'-indoline]-1-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H32N4O4/c39-30(18-17-24-10-3-1-4-11-24)37-31-29(42-32(40)27-22-35-20-21-36-27)16-9-19-34(31)26-14-7-8-15-28(26)38(33(34)41)23-25-12-5-2-6-13-25/h1-8,10-15,20-22,29,31H,9,16-19,23H2,(H,37,39)/t29-,31-,34-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XMGCXWDUNATYFQ-ZYPSJOPPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.24235551 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H32N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(C(C2(C1)C3=CC=CC=C3N(C2=O)CC4=CC=CC=C4)NC(=O)CCC5=CC=CC=C5)OC(=O)C6=NC=CN=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C[C@@H]([C@@H]([C@]2(C1)C3=CC=CC=C3N(C2=O)CC4=CC=CC=C4)NC(=O)CCC5=CC=CC=C5)OC(=O)C6=NC=CN=C6 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 2021.05.07 560.24235551 42 3 3 0 0 0 0 0 1 -1