SynCED: Showing structure for CHEM042877: sulfaguanole

65756
  -OEChem-10101914473D

36 37  0     0  0  0  0  0  0999 V2000
    1.5455    1.8563    0.0214 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168    0.2246   -0.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    2.5820   -1.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    2.5146    1.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490    1.5625   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    1.2701   -0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -0.8395    0.0253 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642   -3.0087   -0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    3.4166    0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    0.4277    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4528   -1.1166   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401   -1.7584    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -0.1181   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -0.1679    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    0.2926   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -1.8551   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -1.2595   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354   -1.3094    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    2.0351   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544   -1.5486   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -3.2003    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    0.3246   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    0.2335    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -1.6763   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271   -1.7655    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527    2.2984   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9359   -2.6397   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3910   -1.1522    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3539   -1.1906   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -3.3909    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -3.6576    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669   -3.6976   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -3.4057   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -3.4416    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    3.9410    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    3.9555    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 19  2  3  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 19  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65756

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.5
10 -0.01
11 -0.04
12 0.05
13 -0.15
14 -0.15
15 0.56
16 0.1
17 -0.15
18 -0.15
19 0.55
2 -0.28
20 0.18
21 0.18
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
3 -0.65
33 0.4
34 0.4
35 0.4
36 0.4
4 -0.65
5 -0.53
6 -0.64
7 -0.57
8 -0.9
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 8 cation
1 8 donor
1 9 donor
3 5 7 15 cation
5 2 7 11 12 15 rings
6 10 13 14 16 17 18 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
000100DC00000001

> <PUBCHEM_MMFF94_ENERGY>
42.996

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.887

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18341618087994095219
12107183 9 18270413706975040761
12363563 72 18411986853303463789
12553582 1 18409455760398671755
12596599 1 18200607980726625435
12633257 1 18272101452437501579
12990986 174 18338514119598296970
13533116 47 18200312251322742579
13551218 46 18339926021789103235
14863182 85 18048597320195806012
14866123 147 18125162637277265009
15342168 16 9871752386334757043
15352361 1 18411136922304691422
15422964 175 18339352097440107029
15885798 251 18411419518600078273
1813 80 17749105625603397973
20291156 8 18408322198233249789
20403669 9 18341897381016844615
20645477 70 18335700615165809077
21279426 13 18335126589209143525
21315764 371 15410896314183239399
21634736 98 18260835925008378660
21864079 5 9078852761466194257
23184049 29 18411134736219254200
23559900 14 18410006667364385701
3004659 81 18114180834765035198
314173 41 18336832016915195277
316301 35 18339635630281094234
3421961 26 18341891943435072184
602551 16 18196087747212870882
7970288 3 18409729534499969075
88748 71 18335426785257609907
8988823 20 17274249677860587233
960060 61 17894917359862130983
9709674 26 18265051508513543635

> <PUBCHEM_SHAPE_MULTIPOLES>
393.51
11.02
3.76
1.01
6.66
0.73
-0.01
-10.17
0.16
-0.69
-0.03
-1.24
0.07
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.417

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM042877: sulfaguanole

Structure for CHEM042877: sulfaguanole

Structure