Mrv0541 02231217072D          

 63 65  0  0  1  0            999 V2000
   14.4123    6.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0989    6.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0461    5.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7327    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6799    4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3665    3.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3137    3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0003    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9474    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5812    0.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3735    1.6751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0600    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7995    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4861    1.1262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2255    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2783    2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9121    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6515    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3381    0.9433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0775    1.3092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1303    2.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7641    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7113    0.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5035    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8694    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1376    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2429    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9295    1.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6689    1.4921    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   28.0348    0.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3030    2.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4083    1.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0949    1.4006    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   28.6375    0.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5523    2.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7815    0.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5210    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2075    0.8518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.9812    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4928    0.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.0354   -0.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.3220   -0.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2411    0.0275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.5939   -0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8272   -0.1795    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1319    0.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5226   -0.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0605    0.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3171    0.5248    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   33.7745    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5689    0.9885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6024    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2374   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0110   -0.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0988   -1.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3252   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6902   -0.9357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8288   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1059    4.2365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7925    3.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5319    4.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2185    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  1  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  6  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 41 50  1  1  0  0  0
 50 51  4  0  0  0  0
 51 52  4  0  0  0  0
 52 53  4  0  0  0  0
 53 54  4  0  0  0  0
 54 55  1  0  0  0  0
 54 56  4  0  0  0  0
 56 57  4  0  0  0  0
 57 58  4  0  0  0  0
 58 59  4  0  0  0  0
 50 59  4  0  0  0  0
 53 59  4  0  0  0  0
  6 60  1  1  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
M  CHG  1  50   1
M  END
> <DATABASE_ID>
DB03698

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC[C@@H](SCC=O)C\C=C\C(=O)SCCNC(=O)CCN[C@@H](O)C(=O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)[n+]1cnc2c(N)ncnc12

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
94.76598285841891

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
993.217958875

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C33H54N7O18P3S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-9-[(2R,3R,4R,5S)-3-hydroxy-5-({[hydroxy({hydroxy[(4S)-4-hydroxy-2,2-dimethyl-3-oxo-4-({2-[(2-{[(2E,5R)-5-[(2-oxoethyl)sulfanyl]dec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}amino)butoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)-4-(phosphonooxy)oxolan-2-yl]-1,3,7,9$l^{5}-purin-9-ylium

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
-7.931615823025191

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MASS>
993.869

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8748173902106098

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7082599314472526

> <JCHEM_PKA_STRONGEST_BASIC>
7.092007797037186

> <JCHEM_POLAR_SURFACE_AREA>
379.64999999999986

> <JCHEM_REFRACTIVITY>
228.11780000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-9-[(2R,3R,4R,5S)-3-hydroxy-5-[({hydroxy[hydroxy(4S)-4-hydroxy-2,2-dimethyl-3-oxo-4-({2-[(2-{[(2E,5R)-5-[(2-oxoethyl)sulfanyl]dec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}amino)butoxyphosphoryl]oxyphosphoryl}oxy)methyl]-4-(phosphonooxy)oxolan-2-yl]-1,3,7,9$l^{5}-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03698

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Mercaptoethanol-2-Decenoyl-Coenzyme A

$$$$