SynCED: Showing structure for CHEM045719: rac 8-Hydroxy Efavirenz

9840539
  -OEChem-09292108403D

31 33  0     1  0  0  0  0  0999 V2000
    1.0482    4.1649    1.0265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -2.2648    1.8469 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -1.5877    2.1963 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.1954    2.4290 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336   -2.0589   -0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    0.7625   -1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -3.4216   -1.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715   -1.2647   -0.9917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395    0.2494   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119    1.1242   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    1.6768   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -0.8399    0.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7462   -0.1320   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    0.2798    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -0.4497   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    0.0181   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -1.2335    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    1.5773    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    1.0197   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -2.3102   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    2.5824    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    2.3032   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432   -0.5019   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431    1.4715    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808    0.9490   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991    1.8724   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    2.3936   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    1.8072    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -1.4283   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    3.0847   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    1.5744   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 31  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  3  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9840539

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.2
11 -0.2
12 0.62
13 -0.1
14 -0.14
15 -0.2
16 0.12
17 1.02
18 -0.15
19 0.08
2 -0.34
20 0.78
21 0.18
22 -0.15
23 0.1
24 0.1
25 0.1
26 0.1
27 0.1
28 0.15
29 0.37
3 -0.34
30 0.15
31 0.45
4 -0.34
5 -0.43
6 -0.53
7 -0.57
8 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 6 donor
1 7 acceptor
1 8 donor
6 14 16 18 19 21 22 rings
6 5 8 12 14 16 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0096279B00000001

> <PUBCHEM_MMFF94_ENERGY>
47.7206

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.4

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17045082622036719545
10906281 52 18338250258403728020
11221954 11 17903908204050902045
116883 192 17552920628920574805
12716301 132 17460036390477267121
12730499 353 18411703227291962575
13009979 54 17273420452840821107
13294875 104 18042384924441783760
13464514 151 18334857195089271301
14004458 79 14548478902611785361
14614273 12 16760853841440161824
14817 1 11174633979435276819
15238133 3 17177418686916647165
16945 1 18343588455442879086
18186145 218 18129946805215919973
18219364 16 18125177158097228396
20600515 1 16748142928287095268
21120745 212 16022799449998551171
21524375 3 18118383262948948133
22112679 90 16747621721184153418
229495 10 17481998143199592423
23419403 2 17755624539707672155
23493267 7 17749959989182590060
23526113 38 18335427824549719427
23559900 14 18260548966081461932
238 59 18340485659705391981
25 1 18409166614805757413
2748010 2 18051705635087652828
298252 57 18268418199826735887
3060560 45 18200581583709600077
427121 178 17240483585555972561
5895379 119 17840289035597019041
6442390 28 17894918468575629603
9999458 23 16588292848507419506

> <PUBCHEM_SHAPE_MULTIPOLES>
410.21
6.22
3.79
1.76
7.86
1.27
-1.04
3.67
3.83
-2.58
-0.3
0.26
-0.79
1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.27

> <PUBCHEM_SHAPE_VOLUME>
226.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM045719: rac 8-Hydroxy Efavirenz

Structure for CHEM045719: rac 8-Hydroxy Efavirenz