ContaminantDB: Showing structure for CHEM044623: 1,1-dimethylethyl 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-(4R,6R)-1,3-dioxane-4-acetate, tert-butyl [(4R,6R)-6-{2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1

4080467
  -OEChem-10101915533D

95 99  0     1  0  0  0  0  0999 V2000
    3.8618    3.6476   -0.9318 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -4.0425   -0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209   -2.9951    0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646    0.7466    0.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -0.7286    1.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329    0.1547   -1.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -0.6056   -1.4370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -0.6022    0.6666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -2.9230   -1.3063 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3518   -2.0686   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030   -1.7652   -0.2818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9226   -2.1260   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -3.8109    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -1.3819   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -1.0741   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105   -1.0365   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    0.6961   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603   -2.4541   -1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -0.0561   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    1.0638   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -5.1931    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -3.3039    1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    1.4626   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527   -0.3537    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -2.5070   -2.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -3.2967   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    2.3681   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012   -0.1609   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    2.2095   -2.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    1.4539    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    1.5077    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    2.6236    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631    3.3786   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    2.9478   -2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    2.1921    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9987    2.6781    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2076    0.6060    2.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260    2.0146    2.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    3.8893    1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    4.6443   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    2.9391   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0682   -0.7721    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    4.8996    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1920   -0.4860    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220   -1.2259    2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694   -0.6535    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4995   -1.3934    3.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6231   -1.1072    2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -3.3682   -2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182   -2.6548   -2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -1.1494   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -1.1500    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -2.8100   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -1.4235   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -2.0444   -2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.6829   -2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829   -1.7218   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331   -0.2633   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855   -3.0133   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -5.9085    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -5.1415    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -5.5992    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -3.2789    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -3.9341    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -2.2846    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450   -2.1258   -2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -3.5397   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -1.9158   -3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -2.9953   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608   -3.2153    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -4.3537   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    2.2265   -3.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    0.8801    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    1.8468    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    3.1961   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -0.8281    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    3.5293   -2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    2.1851    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7737    2.3175    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    3.2982    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729    3.3128    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734    1.2080    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8325    0.0193    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205   -0.0992    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065    2.7832    2.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224    2.4647    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687    1.2529    2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    4.0881    2.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    5.4311   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899    5.8851    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1590   -0.1318   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -1.4527    3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3454   -0.4311    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6194   -1.7468    4.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6177   -1.2377    2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 24  1  0  0  0  0
  4 31  1  0  0  0  0
  5 24  2  0  0  0  0
  6 28  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 28  1  0  0  0  0
  8 42  1  0  0  0  0
  8 76  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 16  1  0  0  0  0
 11 52  1  0  0  0  0
 12 14  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 24  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 27  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 72  1  0  0  0  0
 30 35  2  0  0  0  0
 30 73  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 74  1  0  0  0  0
 33 40  2  0  0  0  0
 33 75  1  0  0  0  0
 34 41  2  0  0  0  0
 34 77  1  0  0  0  0
 35 41  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 39 43  2  0  0  0  0
 39 88  1  0  0  0  0
 40 43  1  0  0  0  0
 40 89  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 43 90  1  0  0  0  0
 44 46  1  0  0  0  0
 44 91  1  0  0  0  0
 45 47  2  0  0  0  0
 45 92  1  0  0  0  0
 46 48  2  0  0  0  0
 46 93  1  0  0  0  0
 47 48  1  0  0  0  0
 47 94  1  0  0  0  0
 48 95  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4080467

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
22
44
16
42
17
23
15
38
2
48
32
27
8
28
11
37
35
6
12
3
24
10
46
47
45
33
49
19
4
40
43
18
31
13
36
14
20
7
25
34
5
9
39
21
26
29
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 -0.19
11 0.28
13 0.56
14 0.26
15 -0.33
16 0.06
17 -0.2
18 0.18
19 -0.09
2 -0.56
20 -0.05
23 0.05
24 0.66
27 0.05
28 0.72
29 -0.15
3 -0.56
30 -0.15
31 0.28
32 -0.15
33 -0.15
34 -0.15
35 -0.15
39 -0.15
4 -0.43
40 -0.15
41 0.19
42 0.12
43 -0.15
44 -0.15
45 -0.15
46 -0.15
47 -0.15
48 -0.15
5 -0.57
6 -0.57
7 0.05
72 0.15
73 0.15
74 0.15
75 0.15
76 0.37
77 0.15
78 0.15
8 -0.55
88 0.15
89 0.15
9 0.28
90 0.15
91 0.15
92 0.15
93 0.15
94 0.15
95 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 donor
3 13 21 22 hydrophobe
3 18 25 26 hydrophobe
4 31 36 37 38 hydrophobe
5 7 15 17 19 20 rings
6 2 3 9 10 11 13 rings
6 23 29 30 34 35 41 rings
6 27 32 33 39 40 43 rings
6 42 44 45 46 47 48 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
003E435300000001

> <PUBCHEM_MMFF94_ENERGY>
139.5442

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.078

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18271261469189460101
11399510 152 18264769861348453251
11621639 179 12031249251357075531
14028597 1 17775013391965290096
15131766 46 13758067524323938008
15324884 4 17124529995803350175
15347590 135 18410856568377457066
15406563 190 18336818706801463688
15968369 153 18341904025104229182
18393751 57 18411695508988636566
19301679 30 18334868220861553601
19319366 153 18120674667120241997
2747138 104 18337402581729938707
3178227 256 18334859463248734944
3886686 26 17904488402692762721
394071 54 18273217486557175838
4461854 278 18411420656999124562
5104073 3 18121779430939372858

> <PUBCHEM_SHAPE_MULTIPOLES>
941.24
21.05
6.41
2.56
1.22
1.04
-0.54
-1.78
-18.96
-3.09
-0.09
1.91
-0.64
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
2019.972

> <PUBCHEM_SHAPE_VOLUME>
524.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044623: 1,1-dimethylethyl 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-(4R,6R)-1,3-dioxane-4-acetate, tert-butyl [(4R,6R)-6-{2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1

Structure for CHEM044623: 1,1-dimethylethyl 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-(4R,6R)-1,3-dioxane-4-acetate, tert-butyl [(4R,6R)-6-{2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1