T3DB: Showing structure for T3D3626: Diazolidinyl urea

62277
  -OEChem-10171908413D

33 33  0     1  0  0  0  0  0999 V2000
    0.8638   -1.6470    1.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    1.1280   -1.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    3.4099    0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -2.1021   -1.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -2.3571   -0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067    0.9059    1.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4192   -0.7787   -0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.2685   -0.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -0.0082   -0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -0.4921    0.3604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -0.2865   -0.2471 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    0.4872    0.5991 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2183   -0.6895    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    0.6831   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    2.5398   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -0.7970   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712   -1.4002    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    0.2524    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737   -0.1165    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.0475    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    2.9842   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    2.3753   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -0.3123   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155   -0.8747   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -1.9179    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082   -0.8423    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -0.8431   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    4.2467   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -2.4535   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -2.9502   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -0.5482    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.9515    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3327   -0.6482   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62277

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.42
11 -0.73
12 0.66
13 0.57
14 0.69
15 0.58
16 0.58
17 0.58
18 0.69
19 0.58
2 -0.57
27 0.37
28 0.4
29 0.4
3 -0.68
30 0.4
33 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.68
8 -0.66
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
5 8 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000F34500000001

> <PUBCHEM_MMFF94_ENERGY>
30.7772

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.027

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18040996258419817209
11578080 2 18055886875823829688
12236239 1 18343302565276718072
12423570 1 15302248399101749232
13538477 17 18200026386467605111
13581323 91 17632570530994653066
14251717 144 18186517713425389715
14993402 34 18342746233984132853
16945 1 18341059617591330208
19422 9 18341057323878217306
20645476 183 18270683211387260823
20645477 70 18260828198315000259
22892500 29 17967808397015611141
23419403 2 13782740526543239296
23598291 2 18340217288520797433
25 1 18043251438721151556
2748010 2 18115300069384015220
3060560 45 18187078490067395263
34934 24 18340485676916903196
465052 167 18411705409109468727
474 4 18122623031230853648
6992083 37 18272093768440406610
7364860 26 18340483494830917256
77492 1 18343310253273628233
7832392 63 18269834388062308460
8272917 22 18187365385794006507
9981440 41 17331670761645576120

> <PUBCHEM_SHAPE_MULTIPOLES>
330
7.08
2.5
1.19
7.71
1.53
-0.1
-2.91
0.95
-1.86
0.31
0.09
-0.26
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.924

> <PUBCHEM_SHAPE_VOLUME>
192.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D3626: Diazolidinyl urea

Structure for T3D3626: Diazolidinyl urea