ContaminantDB: Showing structure for CHEM043704: acetylsulfamethoxypyridazine

19122
  -OEChem-10101915143D

36 37  0     0  0  0  0  0  0999 V2000
   -1.1177    1.7135   -0.9382 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    1.5714   -2.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    2.8125   -0.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    3.7941    1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -2.4831   -0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    1.7628    0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -0.3714    0.7241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300   -3.3269    0.8295 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080   -1.4299    0.6432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    0.2331   -0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    0.6703   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -0.7877   -1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569    0.0716    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    2.8163    0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -1.9702   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -1.1110    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -2.1318    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    0.7426   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428    2.7032    1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -0.3344   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134   -1.3991   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -3.5458    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -0.6886   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    0.8582    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -2.7584   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562   -1.2246    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    1.6022   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    1.7855    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    3.5491    2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962    2.7383    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -0.3352   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -4.0679    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -3.4446    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831   -3.9767    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -3.2073    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -4.3287    0.4369 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  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19122

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
4
16
28
20
12
17
22
18
26
25
2
7
27
3
23
11
10
29
14
19
24
15
8
6
9
13
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.45
10 -0.01
11 0.51
12 -0.15
13 -0.15
14 0.75
15 -0.15
16 -0.15
17 0.1
18 -0.15
19 0.06
2 -0.65
20 -0.15
21 0.39
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.65
31 0.15
32 0.4
33 0.4
4 -0.57
5 -0.36
6 -0.57
7 -0.31
8 -0.9
9 -0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 acceptor
1 8 cation
1 8 donor
6 10 12 13 15 16 17 rings
6 7 9 11 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
00004AB200000001

> <PUBCHEM_MMFF94_ENERGY>
74.2627

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.62

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 16899339538555889241
114674 6 18048035460699997514
11578080 2 18201710773725422049
12293681 25 18120059966678414711
12506688 2 18411423925020103278
12553582 1 18342746203919654094
12633257 1 17986413130163406001
12788726 201 17769658603161635640
13140716 1 18341050705523609154
13583140 156 17769102581601989875
13631057 29 18336272254355548262
14115302 16 18119528730711129684
14178342 30 17477768352338257859
14787075 74 18196665197102653180
14863182 85 17542795651652982167
15422964 175 18118400881073458423
16945 1 17840023275536177853
17349148 13 17822020787814792550
17492 54 16592545991522772036
18981168 100 8646211531341985765
20645476 183 17609494917343327885
20832881 197 18125981794930911413
21731516 1 18342177790672587991
23557571 272 18268411461545372762
23598288 3 18198634241479853702
23728640 28 17836361545174999890
238078 22 18267881501320056926
2748010 2 18190725622008522093
3084891 72 17765708019038134397
59554788 281 17548703976100636324
7097593 13 18057902414091940233
81228 2 17341529640409818280

> <PUBCHEM_SHAPE_MULTIPOLES>
413.2
6.01
4.53
1.57
0.41
0.25
0.24
-6.77
-0.48
-1.64
-1.59
0.22
0.69
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.901

> <PUBCHEM_SHAPE_VOLUME>
235.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043704: acetylsulfamethoxypyridazine

Structure for CHEM043704: acetylsulfamethoxypyridazine