ContaminantDB: Showing structure for CHEM045541: 4-diazo-3,4-dihydro-7-nitro-3-oxonaphthalene-1-sulphonic acid

113367
  -OEChem-10101916303D

25 26  0     0  0  0  0  0  0999 V2000
   -0.0211    2.9553   -0.0010 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.0278    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    3.0717   -1.3435 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1468    3.8667    0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    2.9066    1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076   -1.9299    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1943    0.2624   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440   -0.8651    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6440   -2.3612   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1632   -3.3159   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    0.1744    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -1.0871    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    1.3418    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -1.1441    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.2315   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    1.2666    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -2.2544    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    0.0259    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -0.9385    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -2.1790    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    1.1766   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    2.1573   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -3.2422    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -3.1109    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    0.8772    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  3  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
M  CHG  4   3  -1   6  -1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
113367

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.46
10 -0.49
13 -0.01
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.13
2 -0.53
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.82
4 -0.82
5 -0.82
6 -0.52
7 -0.52
8 0.91
9 1.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
4 1 3 4 5 anion
6 11 12 13 14 16 18 rings
6 11 12 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0001BAD700000001

> <PUBCHEM_MMFF94_ENERGY>
56.9668

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.924

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18052511324626030818
10411042 1 18338799038717441902
10967382 1 18410855468728671891
1100329 8 18410580617192847131
11578080 2 17171482706630989668
11680986 33 18268138945770052017
12173636 292 17834113048233311460
12553582 1 18410565167947959707
13027679 85 18411135831636192949
13132413 78 18411704326139069052
13140716 1 18411417344950806067
138480 1 15096206817415372993
14790565 3 18124041126511169649
15042514 8 18337675204700249443
16945 1 18339078164309403859
193761 8 17978510059352197899
19591789 44 16391844587678798402
19868273 325 18410853239667187943
20510252 161 18054225427716873713
20642791 178 18116443728410992717
20905425 154 17837221732708649525
21029758 11 18340759373902941693
21029758 27 18261967275281519405
21339142 51 18408880720355171839
21501502 16 18122634009546368527
21524375 3 16964932519275535352
221490 88 18047474705933650627
2334 1 18266739279920135311
23366157 5 17825664722971052253
23402539 116 18270670962177325871
23419403 2 17829016017259031854
23557571 272 18128825149058344158
23559900 14 18268140040564667352
2748010 2 18268133422025286881
3091708 16 9279080447207559874
335352 9 18410856556057115607
34934 24 18409441466953706699
350125 39 18193563491832606467
352729 6 17474383582853407065
458136 41 17398127418050248769
7364860 26 17979635967616704176
81228 2 18193290601920410288
9709674 26 18198907994295939118

> <PUBCHEM_SHAPE_MULTIPOLES>
365.28
5.6
4.31
0.7
3.49
2.47
-0.04
-3.59
0.04
-1.78
0.01
0.05
0.38
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.99

> <PUBCHEM_SHAPE_VOLUME>
199.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045541: 4-diazo-3,4-dihydro-7-nitro-3-oxonaphthalene-1-sulphonic acid

Structure for CHEM045541: 4-diazo-3,4-dihydro-7-nitro-3-oxonaphthalene-1-sulphonic acid