SynCED: Showing structure for CHEM058001: Sulfasymazine

16132
  -OEChem-09172615363D

38 39  0     0  0  0  0  0  0999 V2000
    1.0880    2.3624   -0.3943 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    3.0976   -1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    2.9945    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868    1.8741   -1.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    1.2446    0.0353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.3068   -1.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -0.9704   -0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -2.8141    1.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    0.8424    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102    0.8782   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.2660    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568   -1.1852   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6735    0.5849    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -2.5369   -1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    0.3038   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    0.1664    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274   -0.9106   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -1.0481    1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -1.5866    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734    0.2579    2.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288   -3.5138   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    1.7287   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380    1.6485    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079    0.0257    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -2.9394   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169   -2.4531   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    0.8087   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    0.5656    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -1.3208   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -1.5658    2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.8069    2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    0.5049    3.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    0.8274    3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -3.1541   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -4.4924   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -3.6447    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010   -3.2065    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115   -3.3060    2.0054 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  4  1  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 21  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16132

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.45
10 0.82
11 0.48
12 0.48
13 0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.1
2 -0.65
22 0.42
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
37 0.4
38 0.4
4 -0.76
5 -0.62
6 -0.62
7 -0.62
8 -0.9
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 20 hydrophobe
1 21 hydrophobe
1 3 acceptor
1 4 donor
1 8 cation
1 8 donor
3 5 7 11 cation
3 6 7 12 cation
6 5 6 7 10 11 12 rings
6 9 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00003F0400000001

> <PUBCHEM_MMFF94_ENERGY>
43.2143

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.762

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16525531393269902247
11578080 2 18126254597883789705
12156800 1 13893233503613999342
12553582 1 18336820914588551486
12596599 1 18342737472324760438
12633257 1 17416386698373278250
12788726 201 17629210587402416295
13032168 30 17332528384988556821
13583140 156 18047488991479804009
14178342 30 17909820273625297737
14844126 61 17541620995546856650
14863182 85 15800792088014471339
15375462 189 18334864904777217540
17349148 13 17774999116316716397
17492 54 12542705909294503459
18522851 12 18409731755266417566
18981168 100 11238881982783112317
20723712 36 18057066643452506841
21427221 339 18198926780245066801
21731516 1 18334844018150634734
22445834 79 18267585895558102933
23598288 3 17826509964255940516
23598291 2 18269563891006143253
23728640 28 17546411537248503618
238 59 17533758649404123658
35225 105 17056716825559734779
465052 167 18261968375209833515
6992083 37 18271519814860108659
7097593 13 18341333382895775861
90525 40 18267019449237396055

> <PUBCHEM_SHAPE_MULTIPOLES>
399.38
5.84
3.54
2.06
0.13
0.88
-0.95
1.77
-2.53
1.07
1.24
-1.32
0.18
-2.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.404

> <PUBCHEM_SHAPE_VOLUME>
229.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM058001: Sulfasymazine

Structure for CHEM058001: Sulfasymazine

Structure