ContaminantDB: Showing structure for CHEM043794: sulfaclomide

71168
  -OEChem-10101915183D

33 34  0     0  0  0  0  0  0999 V2000
    0.5215   -0.8810    2.6263 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    2.2992    0.1806 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    3.1324    1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    2.8416   -1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    1.7668    1.1107 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.9963   -0.5218 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -1.2541   -0.5072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -2.7540   -0.8784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.8153   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.6907    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    0.3815    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    0.0636   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -0.5395    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -1.4853    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.8040    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.1218   -1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932   -1.5557   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.0104   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   -2.8650    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.2833   -2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    1.7065    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    0.9462    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    0.3811   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458   -1.1326    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -1.6990   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -3.4740    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -2.8361    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -3.3679    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.8987   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507    0.8233   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153   -0.6393   -2.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048   -3.0695   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819   -3.2997   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  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 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71168

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
13
17
2
20
10
5
6
14
9
18
4
12
15
3
11
8
7
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.51
11 -0.15
12 -0.15
13 0.18
14 0.17
15 -0.15
16 -0.15
17 0.1
18 0.48
19 0.14
2 1.45
20 0.14
21 0.42
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.65
32 0.4
33 0.4
4 -0.65
5 -0.76
6 -0.62
7 -0.62
8 -0.9
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 8 cation
1 8 donor
3 6 7 18 cation
6 6 7 10 13 14 18 rings
6 9 11 12 15 16 17 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>
0001160000000001

> <PUBCHEM_MMFF94_ENERGY>
52.5954

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
11140007 195 16701755920465638823
11578080 2 18044628989341830372
11725454 13 14491317625261437276
12403259 327 13973419022680442503
12553582 1 18412826914900621131
12596599 1 18059866107236022755
12633257 1 13901363614812425751
15276787 5 14692302732780191815
15375462 175 17987241027611093557
16752209 62 18123734371572764657
16945 1 18114746052429384208
17349148 13 17822011983052519794
17357779 13 16811256459411631899
17492 54 16590285348287125398
18522851 12 18411426106895469475
18981168 100 8140952995974452833
20291156 8 18342178911959738967
20645476 183 17831871144018975156
20645477 70 17762882665667051311
21634736 98 17970075439668437706
21731516 1 18341886390042273779
23419403 2 15233182163443255328
23559900 14 17554591904667051458
23598291 2 17609790703372757588
23728640 28 17691950580118727739
238 59 17681264791749151259
81228 2 18053915430284798121
90525 40 17977106755955138513

> <PUBCHEM_SHAPE_MULTIPOLES>
385.65
5.62
3.07
1.97
0.17
0.65
-0.19
-3.18
2.35
1
-0.45
-0.86
-0.31
-1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.544

> <PUBCHEM_SHAPE_VOLUME>
222.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043794: sulfaclomide

Structure for CHEM043794: sulfaclomide