ContaminantDB: Showing structure for CHEM045148: 8-Bromo-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione

24750049
  -OEChem-10101916103D

46 49  0     0  0  0  0  0  0999 V2000
   -5.8591    1.2245    1.3093 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    0.7968   -1.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -3.6059   -0.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -1.4102   -1.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -2.4264    0.4234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    0.8104   -0.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -0.9430    1.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -1.2481    0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    0.1504   -1.9051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -0.1676   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -1.2288    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -0.1666   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -1.5328   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -2.5641   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    0.2962    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -0.8283   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730    2.1355   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -3.5288    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552    0.4184   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598   -0.6216    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    0.7564   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293    1.0662    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -0.9882    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    1.8467   -2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    3.0267   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178    0.6796    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -0.3489    2.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    3.7569    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    4.6447    1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -2.5821   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -1.1012   -2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    2.0338   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826    2.5531   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   -4.4021    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -3.2043    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -3.8083    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    1.8724    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -1.7901    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    1.6145   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    1.9664   -3.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896    2.8049   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1469    1.1774    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -0.6569    3.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    5.6445    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    4.7399    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    4.2582    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 17 25  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 37  1  0  0  0  0
 23 27  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  3  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24750049

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
54
36
46
42
50
11
69
32
61
26
56
47
40
75
72
67
39
49
59
7
48
65
74
62
12
51
17
68
22
6
63
66
41
21
31
60
52
70
43
9
14
58
15
34
45
20
44
24
57
64
35
33
30
4
10
55
71
23
18
53
73
25
37
8
3
27
13
16
29
28
2
5
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.06
10 -0.24
11 0.29
12 0.71
13 0.44
14 0.69
15 0.24
16 0.48
17 0.46
18 0.3
2 -0.57
20 0.31
21 0.17
22 -0.15
23 -0.15
24 0.14
25 -0.2
26 -0.15
27 -0.15
28 -0.2
29 0.2
3 -0.57
37 0.15
38 0.15
4 -0.42
42 0.15
43 0.15
5 -0.42
6 0.05
7 -0.57
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 acceptor
1 29 hydrophobe
1 3 acceptor
1 9 acceptor
3 6 7 15 cation
3 8 9 16 cation
5 6 7 10 11 15 rings
6 19 20 22 23 26 27 rings
6 4 5 10 11 12 14 rings
6 8 9 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0179A7E100000001

> <PUBCHEM_MMFF94_ENERGY>
59.0884

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.968

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18409452475187144306
10670039 82 18341066120541452420
11725454 13 17631999880339222710
12128747 34 18057320592500957278
12156800 1 14468317967949077600
12422481 6 17604715435335168697
12596602 18 17967247603241559952
12633257 1 18409451418397894601
12788726 201 18261968456033399017
13402501 40 18059851757634288097
13583140 156 16950553402565622983
13726171 33 18124902258811420120
13965767 371 17465661191354486748
14081887 123 18411141346173468181
14341114 328 18041002903066598494
14950920 106 17385721426179386072
150020 26 15960084371860249776
15238133 3 18412548730032214256
17818456 19 18335975390273294962
20715895 44 17826504475594555989
21033648 29 17560812072876010266
21591340 35 16976182726715550344
23559900 14 18268168486191676335
3493558 16 17192325860511444938
3886686 26 17536583020225470011
469060 322 17773017868877281159
6004065 56 18343017835822683285
60111433 81 15175833488929779496
7097593 13 17822279163993324070
7808743 9 18268158715499215060
9981440 41 18191016803933218073

> <PUBCHEM_SHAPE_MULTIPOLES>
561.12
11.02
4.27
2.08
2.99
2.07
0.11
3.76
5.91
-4.12
0.96
2.57
0.08
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1214.649

> <PUBCHEM_SHAPE_VOLUME>
314.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045148: 8-Bromo-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione

Structure for CHEM045148: 8-Bromo-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione