SynCED: Showing structure for CHEM018755: (S)-Mephenytoin

107921
  -OEChem-10091913403D

30 31  0     1  0  0  0  0  0999 V2000
   -0.9099   -0.2056    2.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432    0.9159   -1.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -0.2058   -1.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770    0.5039    0.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -0.6563   -0.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3544   -2.1871    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -0.1005    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -0.0370   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278    0.4593   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -2.8375   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -0.6329    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593    1.1266   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    1.1320    1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -0.0658    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337    1.6935   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    1.0973   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -2.5245   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -2.5608    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -0.3613   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -2.5457   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -2.6070   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -3.9266   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -1.5276    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    1.6311   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074    0.7559    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094    2.2099    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.9319    2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -0.5274    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    2.6013   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    1.5398    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107921

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
11 -0.15
12 -0.15
13 0.3
14 -0.15
15 -0.15
16 -0.15
19 0.37
2 -0.57
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
4 -0.42
5 0.5
7 0.57
8 -0.14
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 donor
5 3 4 5 7 9 rings
6 8 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0001A59100000001

> <PUBCHEM_MMFF94_ENERGY>
36.4623

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 17984155768061415929
11640471 11 17774447061978134041
12119455 92 18259981574429846725
12173636 292 18201446933783766121
12251169 10 16515974769056212376
12423570 1 11771701293293079135
12592029 89 18261659394687916299
12897270 3 14261635019028179240
13024252 1 15864900088171069803
13464514 151 17101692064914431365
15309172 13 18408040710540435846
15490181 8 18342745095675666871
15775835 57 18335708298846665652
15852999 172 18059851796737185294
15906896 17 18058734752578387087
16945 1 18040989597041579210
17844478 74 16660363683982521812
1813 80 17052473491949110847
18186145 218 18343584014684150076
19049666 15 16951680286099064792
19765921 60 17632020758259261627
20511035 2 17822012038275152068
20871999 31 15410887466682542469
21296965 12 18187650236134840455
21524375 3 18409447011539850703
228727 97 17274815844480645507
23184049 59 18337106757573194002
23402539 116 16128648631329485968
23419403 2 17328367528226170842
23557571 272 15051721010667930505
305870 269 18200881647262374251
4340502 62 18271262538573123971
5706482 22 18341326768630575626
5845 1 14058124350232657982
598444 67 16444456893477550106
69090 78 18187075204586134375
6992083 37 18335414720862962316
74978 22 18270402831806499836
77492 1 17703218516866104623
81228 2 17836082647300161266

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
5.22
2.02
1.52
1.12
1.7
-0.24
-3.21
-0.31
0.25
0.63
-0.93
-0.16
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.517

> <PUBCHEM_SHAPE_VOLUME>
172.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM018755: (S)-Mephenytoin

Structure for CHEM018755: (S)-Mephenytoin

Structure