ContaminantDB: Showing structure for CHEM045420: N-isopropylmethacrylamide

83698
  -OEChem-10101916233D

22 21  0     0  0  0  0  0  0999 V2000
    0.4621   -1.6378   -0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709    0.3861   -0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -0.1109   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    0.9873   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361   -0.6286    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -0.4385   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    0.2449    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    1.7061    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -0.5087   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013   -0.9415   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    1.3578    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411    0.6146   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    1.8442   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    1.3519   -1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -1.4353    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -1.0206    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    0.1653    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    1.9233    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    2.0438    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    2.3039   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459   -0.0760    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -1.5677   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  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 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83698

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.37
2 -0.73
21 0.15
22 0.15
3 0.3
6 0.62
7 -0.12
8 0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
3 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000146F200000001

> <PUBCHEM_MMFF94_ENERGY>
10.3879

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17749955586619416313
124424 183 18115297878575719018
12897270 3 18341325626374879869
12932741 1 18260547831254865405
12932764 1 18335424594486438370
14325111 11 18411416241228684676
14390081 3 18409160004919725405
19973954 147 18261113001743776301
20201158 50 18337668612077683717
20715346 28 18334293214306821072
21040471 1 18269269243670625628
23211744 41 18334015025059278259
29004967 10 18411708651086648970
3248919 1 16845576430376075023
5084963 1 18113626710969244648

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
4.64
1.4
0.86
0.5
0.21
-0.13
0.58
-0.12
-0.37
0.01
0.47
-0.03
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
323.712

> <PUBCHEM_SHAPE_VOLUME>
110.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045420: N-isopropylmethacrylamide

Structure for CHEM045420: N-isopropylmethacrylamide