16156198 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 8 8 8 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 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 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 2 -1 5 1 1 2 3 4 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 26 27 28 29 29 29 30 31 32 33 34 34 35 36 36 37 38 39 40 40 41 41 42 43 44 44 45 45 46 46 47 47 48 48 49 49 50 51 52 53 54 55 56 57 57 58 59 59 59 60 60 61 61 62 62 62 63 64 65 66 67 67 68 69 70 71 72 74 74 74 75 75 75 76 76 77 77 78 78 79 79 80 80 81 82 83 83 84 84 85 85 86 86 39 5 5 38 76 87 9 10 12 13 8 11 14 18 11 15 19 10 20 21 26 38 29 39 16 22 17 23 16 24 17 25 17 30 34 31 35 27 36 28 37 27 32 28 33 30 32 31 33 59 88 89 40 41 62 90 91 44 45 42 43 35 46 47 37 48 49 92 93 42 52 43 53 50 51 50 54 51 55 54 56 55 56 52 57 53 58 60 61 63 64 65 66 67 58 68 69 74 94 95 63 65 64 66 75 96 97 68 69 70 71 70 71 72 73 72 73 73 77 98 99 78 100 101 83 84 79 80 81 82 81 102 82 103 104 105 85 106 86 107 87 108 87 109 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 7 8 11 14 18 3 1 8 7 11 15 19 3 1 10 6 9 26 38 3 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 4.6492 14.6424 15.4414 11.0492 14.5983 8.4316 7.0729 6.2068 8.4758 9.3189 6.2066 8.8328 7.0889 7.9389 6.2068 7.9389 7.0729 7.0889 5.2968 10.2306 7.7012 9.7389 6.1909 8.8328 5.2968 10.3032 10.4751 6.6858 6.7975 8.077 4.71 9.7389 5.2888 6.1909 5.2888 11.2329 11.3455 10.2061 5.6467 11.0386 5.6906 10.2749 4.2754 8.2552 3.7953 6.4681 4.2579 11.8262 10.1761 9.9229 3.5156 11.7503 9.0088 7.4725 3.5945 4.4894 12.7077 12.9321 11.0798 7.7114 3.0892 7.6676 8.398 3.7273 6.709 2.7387 4.7986 6.5085 2 5.6651 2.7112 5.6546 3.6743 11.5407 8.6961 11.9365 11.6219 9.74 10.9672 11.312 10.3396 10.6543 11.9806 12.7796 12.8679 13.6669 13.711 10.8673 9.9757 6.1893 7.2375 10.2335 5.9181 11.6989 10.5823 7.1458 7.9172 12.1289 10.9422 8.3331 8.7204 10.4891 11.8604 9.8481 11.0587 11.4579 12.7522 12.8953 14.1896 -0.1755 5.7397 4.203 2.8956 4.7407 2.5108 -0.4331 0.0669 3.5098 2.9721 -0.9335 1.6016 2.6084 0.0669 1.0669 1.0669 1.5669 -1.4746 -0.4399 2.8514 4.2206 1.0877 3.1362 -0.4678 1.5738 2.5913 1.8329 4.0408 -1.8081 -1.5818 0.7717 0.0461 2.6154 -2.0024 -1.4816 2.5485 4.4353 3.4334 -0.105 -0.1266 4.348 -0.8349 2.8803 -2.614 0.2956 -3.0125 -1.5052 1.6857 4.3978 -1.8041 2.1593 0.6414 4.3194 -3.31 -0.7158 -2.5207 2.2651 3.2959 1.8765 -4.3528 1.2234 -2.4055 -3.5074 4.124 -4.0266 -1.2628 -3.5211 -5.7397 -0.4302 -4.109 -2.2782 -5.1479 -2.9227 0.927 -2.6428 3.3569 -0.1253 -2.487 -0.8905 -1.1343 -1.678 -1.9597 4.3559 2.8191 4.8172 3.2804 4.2794 2.8487 2.0649 -1.9286 -1.3713 4.0527 0.4525 1.9095 1.5066 -2.7403 -1.8379 0.731 0.7649 -3.1454 -2.0232 -0.4957 -1.4236 -1.3002 -2.4297 4.6893 2.1997 5.4366 2.947 3 3 3 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 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 10 12 12 13 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 28 30 31 32 33 34 34 35 36 36 37 40 40 41 41 42 43 44 44 45 45 46 46 47 47 48 48 49 49 50 51 52 53 54 55 56 57 57 58 60 60 61 61 63 64 65 66 67 67 68 69 70 71 72 76 76 77 77 78 78 79 80 83 84 85 86 18 19 38 16 22 17 23 16 24 17 25 17 30 34 31 35 27 36 28 37 27 32 28 33 30 32 31 33 40 41 44 45 42 43 35 46 47 37 48 49 42 52 43 53 50 51 50 54 51 55 54 56 55 56 52 57 53 58 60 61 63 64 65 66 67 58 68 69 63 65 64 66 68 69 70 71 70 71 72 73 72 73 73 83 84 79 80 81 82 81 82 85 86 87 87 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4860 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07F3000000000000000000000001830000183060C103060C1830608000000015400001E00040000000E08E1980630C0C2104000A9023C73C70082000020020028880120648A08203280919180200060800008C8071888C08FC0008200001000008001040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-nitrophenyl)iminomethyl]-65-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaenecarboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.1<SUP>6,33</SUP>.0<SUP>5,40</SUP>.0<SUP>6,40</SUP>.0<SUP>7,32</SUP>.0<SUP>8,42</SUP>.0<SUP>9,30</SUP>.0<SUP>10,43</SUP>.0<SUP>11,60</SUP>.0<SUP>12,29</SUP>.0<SUP>13,59</SUP>.0<SUP>14,18</SUP>.0<SUP>15,28</SUP>.0<SUP>16,25</SUP>.0<SUP>17,22</SUP>.0<SUP>19,58</SUP>.0<SUP>20,56</SUP>.0<SUP>21,53</SUP>.0<SUP>23,52</SUP>.0<SUP>24,35</SUP>.0<SUP>26,34</SUP>.0<SUP>27,31</SUP>.0<SUP>36,51</SUP>.0<SUP>38,50</SUP>.0<SUP>39,47</SUP>.0<SUP>41,46</SUP>.0<SUP>44,61</SUP>.0<SUP>45,63</SUP>.0<SUP>48,64</SUP>.0<SUP>49,54</SUP>.0<SUP>55,64</SUP>.0<SUP>57,62</SUP>.0<SUP>63,65</SUP>.0<SUP>37,74</SUP>]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C82H22N2O3/c85-16-78-14-2-4-18-7-5-17(6-8-18)3-1-13-77(15-83-19-9-11-20(12-10-19)84(86)87)79-69-55-45-34-25-21-22-24-29-23(21)30-27-32(25)40(45)51-43-36(27)47-38(30)49-42(29)50-39-31(24)28-33-26(22)35(34)46-41(33)52-44-37(28)48(39)62-66-54(44)64(60(52)70(79)56(46)55)74-68-67-73(80(74,77)79)63(59(51)69)53(43)65-61(47)71-57(49)58(50)72(62)82(78,76(66)68)81(71,78)75(65)67/h5-12,15-16H,1-4,13-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 POJPCMRLSPDNDU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 15.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1082.16304257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C82H22N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1083.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=CC=C(C=C1)[N+](=O)[O-])C=O)C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=CC=C(C=C1)[N+](=O)[O-])C=O)C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1082.16304257 87 3 0 3 0 0 0 0 1 -1