ContaminantDB: Showing structure for CHEM017402: N-Isopropylacrylamide

16637
  -OEChem-10091912313D

19 18  0     0  0  0  0  0  0999 V2000
    0.9217   -1.1502   -0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    0.4857    0.1942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -0.0511   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    1.0746   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -1.0538    0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.1205   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    0.6258    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    0.1895    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -0.5771   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    0.6811   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436    1.6389    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151    1.7804   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -1.8789    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -1.4796    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -0.5828    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    1.3122    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    1.5294    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.7398    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -0.7081   -0.4134 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 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16637

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.73
3 0.3
6 0.62
7 -0.14
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 8 hydrophobe
3 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
000040FD00000001

> <PUBCHEM_MMFF94_ENERGY>
7.4722

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336824315759258977
12897270 3 17989483013371928725
12932741 1 18341060622407858399
12932764 1 18272368719609701418
14325111 11 18412823607828245432
14390081 3 18273208681900313113
21040471 1 18130500937701469086
29004967 10 18272660051262023931
3248919 1 17967806171926983638
5460574 1 8646775499355572080

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
4.65
1.11
0.8
1.34
0.08
0.01
-0.67
-0.4
-0.66
0.01
-0.04
0.14
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
281.871

> <PUBCHEM_SHAPE_VOLUME>
98.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017402: N-Isopropylacrylamide

Structure for CHEM017402: N-Isopropylacrylamide