ContaminantDB: Showing structure for CHEM061522: 3-[2-(Morpholinomethyl)-1H-pyrrol-1-yl]propanenitrile

2814296
  -OEChem-09202602103D

33 34  0     0  0  0  0  0  0999 V2000
   -4.2137    0.9975    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912    0.4150   -0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -1.0209    0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    3.0477    0.3143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -0.0630   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.6524    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    1.5791   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -1.2200   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -0.1270    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    2.0522    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    0.2498    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -2.5518   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -2.2406    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -3.2113    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760    0.7232   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.0226    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.7538   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -0.3856   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -1.4971    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -1.0191   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049    1.3184   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    2.3996   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -0.9021    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    0.1564    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    2.4094    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    2.8818   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    0.9917    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    0.1318    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -3.0162   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -2.3208    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -4.2773    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.7969   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -0.0223   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  3  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2814296

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
65
81
82
74
28
52
68
66
72
80
37
35
77
12
53
76
79
73
50
47
78
42
63
20
48
33
41
64
44
69
49
60
71
43
70
59
45
55
75
62
23
54
31
32
25
56
15
27
61
16
67
19
22
34
24
38
40
13
21
39
36
26
57
58
10
17
11
14
18
6
7
1
9
8
5
29
2
4
30
46
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 0.28
11 0.26
12 -0.15
13 -0.3
14 -0.15
15 0.2
16 0.36
2 -0.81
29 0.15
3 0.05
30 0.15
31 0.15
4 -0.56
5 0.45
6 0.27
7 0.27
8 -0.33
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 3 cation
1 4 acceptor
5 3 8 12 13 14 rings
6 1 2 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
002AF15800000003

> <PUBCHEM_MMFF94_ENERGY>
20.0376

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18266741474891711784
10608611 8 18118684323055571861
10922049 32 18410583906985022854
12173636 292 18195523925175171988
12251169 10 18193552268703591659
12346645 44 18411418448741570044
12532896 13 18338801251094474294
14026960 21 18407759222589314869
14123255 52 18411980303795212272
14251764 38 17978783511774040533
14648413 74 18120367657771457315
14787075 74 18057889245711556913
15534591 1 18200591539749681942
17134986 127 18411980256734798814
1741750 31 18197211658502311232
18785283 64 18334297548572479002
201361 129 18340209591918199824
204376 136 18338234976345638428
20510252 161 18125160695471862626
20645477 56 18195811993217228168
20671657 1 18339646611852593254
20681677 76 18117550735231200589
21041028 32 17905883674553453318
21501502 16 18340759343838203071
21524375 3 18271518801500936886
22182937 141 17982735478406700720
23419403 2 17193819285291821094
23557571 272 17694518331170888092
23558518 356 18191306198677050806
23559900 14 18121213182698695683
31174 14 18118684310001793471
458136 41 18340217331423094890
49207404 50 18261119577216971681
633830 44 18273500069698479644
6442390 28 18338526364244278178
7226269 152 17989198288070729728
7364860 26 18266744575794458406
7808743 9 18049724315541089096
81228 2 17690265436899557898

> <PUBCHEM_SHAPE_MULTIPOLES>
308.46
6.92
3.51
0.91
1.7
0.67
-0.05
-6.65
1.51
-3.3
0.12
0.21
0.07
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.734

> <PUBCHEM_SHAPE_VOLUME>
177.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM061522: 3-[2-(Morpholinomethyl)-1H-pyrrol-1-yl]propanenitrile

Structure for CHEM061522: 3-[2-(Morpholinomethyl)-1H-pyrrol-1-yl]propanenitrile