ContaminantDB: Showing structure for CHEM009096: Benzenesulfonic acid, 4-methyl-, 2-(aminocarbonyl)hydrazide

82602
  -OEChem-10091916593D

26 26  0     0  0  0  0  0  0999 V2000
   -1.0754    1.7935    0.0940 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    2.1347    1.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    2.8349   -0.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -1.9762   -1.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    0.6199   -0.4411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -0.5788    0.3570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040   -2.8486    0.6716 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    0.8893    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    0.2019    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.8869   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224   -0.5254    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -0.5111    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.1737   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -1.2878    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -1.8068   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    0.1958    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    1.4173   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -1.0545    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    0.1672   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    0.5316   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594   -1.3174    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -2.3145   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327   -0.8211   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920   -0.4681    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   -2.6847    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -3.8108    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82602

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
11
4
3
10
2
8
5
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.45
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 0.14
15 0.69
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.42
24 0.37
25 0.37
26 0.37
3 -0.65
4 -0.57
5 -0.64
6 -0.35
7 -0.8
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000142AA00000001

> <PUBCHEM_MMFF94_ENERGY>
17.4924

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.85

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 16128369355433773664
12500047 106 18123178005745861048
14115302 16 18335137583449818701
14817 1 11586600117222295805
15852999 172 17910944751844822004
16752209 62 18264473010852383301
16945 1 18263353716299351760
20361792 2 18196086861964434671
20645476 183 17895472501797090371
20645477 70 17399788797485271775
20871998 184 18265340512304277369
21634736 98 18187376462488087966
232386 152 18410856568572739190
23419403 2 16464092156678241705
23559900 14 17985259678711934810
465052 167 18043839613660678385
568465 68 16917067759141682254
81228 2 18340475716813754569
90525 40 17972599887789122965

> <PUBCHEM_SHAPE_MULTIPOLES>
279.99
4.83
2.74
1.28
3.66
0.39
-0.07
2.58
0.15
-2.83
0.13
0.06
-0.15
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.789

> <PUBCHEM_SHAPE_VOLUME>
165

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009096: Benzenesulfonic acid, 4-methyl-, 2-(aminocarbonyl)hydrazide

Structure for CHEM009096: Benzenesulfonic acid, 4-methyl-, 2-(aminocarbonyl)hydrazide