6816
  -OEChem-04260609162D

 84 86  0     1  0  0  0  0  0999 V2000
    2.6062    8.0020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2950    0.8253    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.5801   -0.3359    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   15.8304   -1.1783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.2727    0.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3172    1.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8875   -1.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9332   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5046    1.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6285   -0.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8251   -1.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7276   -0.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838    1.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9294   -4.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5835   -3.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854   -0.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5317   -0.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8357   -1.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173    4.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    6.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691    3.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    5.8893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0469   -7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8592   -5.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8592   -6.6267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1809   -6.3220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0469   -4.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0320    2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542    2.4057    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9136    7.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0098    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    6.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    4.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8653   -1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    4.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8224    1.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2416    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1698   -4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1726   -2.4487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1214   -3.7594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1232   -2.7594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7469    3.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765    5.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0469   -6.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9130   -5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9130   -6.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4428   -5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1809   -5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    8.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945    1.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4986   -1.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1886   -1.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2298    0.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776    1.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4963   -4.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    3.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831    5.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5100   -8.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2448    1.8157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8909    6.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0325    2.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6239    2.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141    7.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    6.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844    5.1380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758    4.6037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4794   -1.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8880   -0.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612    4.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    4.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8478    3.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286    1.0883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6925    0.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2162    1.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6354    3.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716    3.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6075   -4.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5604   -2.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0234   -4.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6751   -3.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0628   -5.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6440   -5.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 49  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  2  0  0  0  0
  6 31  1  0  0  0  0
  7 34  1  0  0  0  0
 41  8  1  1  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 29  1  0  0  0  0
 13 54  1  0  0  0  0
 40 14  1  1  0  0  0
 14 55  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 19 42  2  0  0  0  0
 20 43  2  0  0  0  0
 21 33  1  0  0  0  0
 21 42  1  0  0  0  0
 21 56  1  0  0  0  0
 22 32  1  0  0  0  0
 22 43  1  0  0  0  0
 22 57  1  0  0  0  0
 23 44  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 38 24  1  6  0  0  0
 24 45  1  0  0  0  0
 24 47  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  2  0  0  0  0
 26 44  1  0  0  0  0
 26 48  2  0  0  0  0
 27 45  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 29 42  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 35  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 39 34  1  6  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 43  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 73  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 40  1  0  0  0  0
 38 79  1  0  0  0  0
 39 41  1  0  0  0  0
 39 80  1  0  0  0  0
 40 41  1  0  0  0  0
 40 81  1  0  0  0  0
 41 82  1  0  0  0  0
 44 46  2  0  0  0  0
 45 46  1  0  0  0  0
 47 83  1  0  0  0  0
 48 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6816

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH8L/MFxSoQQdxdIKAgC0REKABUKFoVBCDWBpAyEAeRAgPFgLTACDyMAoJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[[2-[(2-mercaptoethylamino)-oxo-methyl]ethylamino]-oxo-methyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-(2-mercaptoethylcarbamoyl)ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1/f/h23-24,33-34,36,38H,22H2

> <PUBCHEM_CACTVS_XLOGP>
-3.771

> <PUBCHEM_CACTVS_EXACT_MASS>
767.115

> <PUBCHEM_OPENEYE_MF>
C21H36N7O16P3S

> <PUBCHEM_OPENEYE_MW>
767.535

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O

> <PUBCHEM_CACTVS_TPSA>
346.56

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
767.115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
12

> <PUBCHEM_SUBSTANCE_ID>
149812

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000085610

> <PUBCHEM_SUBSTANCE_SYNONYM>
153-46-8
16541-21-2
4151-41-1
85-61-0
COENZYME A
Depot-Zeel
EINECS 201-619-0
Zeel

> <PUBCHEM_GENERIC_REGISTRY_NAME>
153-46-8
16541-21-2
4151-41-1
85-61-0

> <PUBCHEM_XREF_EXT_ID>
000085610

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000085610

> <PUBCHEM_CID_ASSOCIATIONS>
6816  1

> <PUBCHEM_BONDANNOTATIONS>
40  14  5
38  24  6
24  45  8
24  47  8
25  46  8
25  47  8
26  44  8
26  48  8
27  45  8
27  48  8
39  34  6
44  46  8
45  46  8
41  8  5

$$$$