ContaminantDB: Showing structure for CHEM063742: Carbonochloridic acid, 4-nitrophenyl ester

82129
  -OEChem-01072300313D

17 17  0     0  0  0  0  0  0999 V2000
    4.8531   -0.0001   -0.0174 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -0.0004   -0.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578    1.0979    0.3003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7582   -1.0973    0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    0.0009    1.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    0.0001    0.1939 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7618   -0.0003   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -0.0002   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.2077   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -1.2082   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    1.2077   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -1.2082   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    0.0003    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    2.1678   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -2.1683   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    2.1521   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -2.1526   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
82129

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
7
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.21
10 -0.15
11 -0.15
12 -0.15
13 0.93
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.23
3 -0.52
4 -0.52
5 -0.57
6 0.91
7 0.13
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000140D100000001

> <PUBCHEM_MMFF94_ENERGY>
41.3972

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18041000660756098820
10857977 72 18412262843875995253
11062470 55 16805323288435231828
11132069 177 18411985736875769493
11401426 45 18411415107715988901
12119455 92 16988840558087470620
12251169 10 18410855494498456160
124424 183 17749385971172111757
13214271 11 18343300362306661517
13581323 91 18408317787755478478
14943859 89 15339113546422560502
14993402 34 18260827120040520494
15219456 202 17988648432854927774
16945 1 18410570686695689415
18186145 218 15410898461249700436
200 152 15357693089677003556
20645464 45 17775287170344560663
20645477 70 14852148625119553626
21119208 17 12895355490965068520
21501925 9 18337389447967516559
22485316 2 12757145792552897728
23380061 330 18341612646370602079
23402539 116 18202274801572546893
23402655 69 8934177862517953243
23559900 14 18271534100575404806
2748010 2 18122069693529441095
42 15 18334857182679265922
53812653 166 18273213066993110249
7364860 26 17914900824767917238

> <PUBCHEM_SHAPE_MULTIPOLES>
240.95
7.3
1.23
0.84
3.04
0
-0.14
0
-1.41
-0.79
0.09
0.48
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.853

> <PUBCHEM_SHAPE_VOLUME>
137.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM063742: Carbonochloridic acid, 4-nitrophenyl ester

Structure for CHEM063742: Carbonochloridic acid, 4-nitrophenyl ester