ContaminantDB: Showing structure for CHEM017328: Nevirapine

4463
  -OEChem-09042101073D

34 37  0     0  0  0  0  0  0999 V2000
    0.8987   -2.8388   -1.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    1.0086   -0.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -1.7140   -0.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    1.5809    0.6821 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    0.8732    0.8178 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841    2.4797   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    3.1698   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    2.9676   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    0.6195    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.2312    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749   -0.6623   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913   -1.1263   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -0.9290    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.9168   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -1.8164    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    0.0460    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361    1.2833    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    0.1814    1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -2.2750   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -1.1625    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    3.0193    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640    4.1727   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    2.5847   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    2.2605   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    3.8359   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -2.4727   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777   -2.8793    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325   -0.1370    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    2.0997    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    0.7625    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5760   -2.3358    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -2.4840   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -3.0615    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -1.6876    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  2  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4463

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.41
11 0.12
12 0.09
13 -0.14
14 0.54
15 -0.15
16 -0.15
17 0.16
18 0.16
19 0.14
2 -0.37
20 -0.15
21 0.1
22 0.1
23 0.1
24 0.1
25 0.1
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
34 0.15
4 -0.62
5 -0.62
6 0.07
7 -0.2
8 -0.2
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 donor
1 5 acceptor
3 2 4 9 cation
6 4 9 11 13 16 17 rings
6 5 10 12 15 18 20 rings
7 2 3 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000116F00000002

> <PUBCHEM_MMFF94_ENERGY>
89.2483

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 15959237747990621876
10967382 1 18270121197562584331
1100329 8 16322034404292982203
11132069 177 18270111314795259802
11680986 33 18200044928084177299
12251169 10 18341610378184855722
12382932 28 18270679757885154755
12553582 1 18334869281090195471
12644460 14 18044686254198277449
12696612 119 18410299120308893519
13140716 1 18341325596326004722
14022347 108 17829358820411495091
14178342 30 18342183232786399347
14181834 199 18115593788853343285
14223421 5 18051126995645008106
14790565 3 18118690057133077708
15279307 12 17761498392589299348
16945 1 18189902087525056467
17357779 13 18193259802847490413
19591789 44 16462778476738521787
19930374 2 18120924010713238184
20559304 39 18266180715170729201
21029758 27 18334577962359659222
21421861 104 18120399763401406531
21524375 3 17688607364579959901
22182313 1 17976546005568733549
23184049 59 18413103948606542538
2334 1 18412542119618616222
23388829 49 18270954777752970055
23419403 2 15544237417613938206
23463225 33 18410573993746667147
25147074 1 18198352934650516867
2748010 2 17906744604900492045
4409770 3 17682383763710098508
484985 159 16090035844483194010
6992083 37 18411692218546964689
7064713 232 18201997724785032224
7364860 26 18338808925731741549
81228 2 17830190007988735065
84936 31 16127246650782653102
90316 7 18116424847871539200
9925002 15 17412444102688974671

> <PUBCHEM_SHAPE_MULTIPOLES>
385.8
5.87
3.5
1.16
1.58
1.7
0.19
-2.29
-2.56
-0.59
1.8
-0.35
0.16
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.431

> <PUBCHEM_SHAPE_VOLUME>
204.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017328: Nevirapine

Structure for CHEM017328: Nevirapine