ContaminantDB: Showing structure for CHEM012658: Hydrazinecarboxylic acid, phenylmethyl ester

79242
  -OEChem-10091914153D

22 22  0     0  0  0  0  0  0999 V2000
    1.1619   -0.0001    0.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -0.0001   -1.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572    0.0000    0.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    0.0003    0.8777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    0.0002   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    0.0001   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -1.2079   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    1.2082   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -1.2081    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074    1.2080    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608   -0.0002    0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -0.0002   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -0.8852   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    0.8855   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -2.1556   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    2.1561   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -2.1486    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164    2.1484    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -0.0003    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360    0.0001    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671   -0.8135    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    0.8144    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79242

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 0.78
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.37
21 0.36
22 0.36
3 -0.42
4 -0.73
5 -0.14
6 0.42
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
1 4 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001358A00000001

> <PUBCHEM_MMFF94_ENERGY>
23.1013

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.812

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342462534456897429
12251169 10 18408884044374846772
13024252 1 14490190506053380493
14144814 61 18187087256069090805
15219456 202 17775292620679268855
18186145 218 15410902859528391716
190213 19 18040435481719802166
19422 9 17603310361915873506
200 152 16225759731466406163
20279233 1 17847063276621161326
20645464 45 17917711305558434207
20645477 70 15140952972226851426
20715346 28 17704359870054670572
21061003 4 14057010403488409949
21119208 17 10447928377668596936
21499 59 14764625326442792396
21650355 55 18337390543331805257
22485316 2 15574433240869956393
22926399 37 14692567723846513499
23402539 116 18343011208471686167
23403322 49 12973874888869451880
3248919 1 18407761438744915294
42 15 18335980883478418146
449060 50 16988843916794113296

> <PUBCHEM_SHAPE_MULTIPOLES>
225.25
7.72
1.12
0.97
6.55
0
-0.08
0
2.4
-1.26
0.03
0.69
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
460.433

> <PUBCHEM_SHAPE_VOLUME>
129.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012658: Hydrazinecarboxylic acid, phenylmethyl ester

Structure for CHEM012658: Hydrazinecarboxylic acid, phenylmethyl ester