21116251
  -OEChem-02022115563D

 53 54  0     0  0  0  0  0  0999 V2000
    0.5189    0.3615    2.1677 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -4.1419    0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401    0.6548    0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    3.5664   -0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    2.5569    0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    1.2385    0.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7606    0.1541   -0.9983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650   -1.7760    0.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366    2.2766   -0.7329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212    0.0542   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    1.1910    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.4521    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -1.7481    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    0.3665    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -0.5795   -1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -2.9630    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803    0.8919   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    2.4481   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123   -0.9790    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.4483    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7438   -1.1532   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8124   -2.0015   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    1.3429    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684    0.4053   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    0.8153   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132   -0.8471    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460   -0.0656   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448   -1.7281   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113   -1.3372   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    2.2034    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    0.7663    1.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -1.9281   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -1.6804    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -1.5848   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    0.0069   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -0.6593   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -3.1239    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -2.8357    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    2.3143   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -1.4849    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    2.0177    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    2.1448    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331    2.7296   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    2.6251   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -3.9982    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2707   -1.5067   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -2.9565   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5907   -2.1982   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923    1.8015   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401   -1.1710    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423    0.2383   -2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -2.7172    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4371   -2.0229   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 45  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 17  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
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 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
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 15 34  1  0  0  0  0
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 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
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 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16535

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KZZQSQPXTWSHLI-JXAWBTAJSA-N/SDF?record_type=3d

> <SMILES>
CC(N(CC1=CN=C(C)N=C1N)C=O)=C(CCO)SCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O4S/c1-14(24(12-26)11-17-10-22-15(2)23-19(17)21)18(8-9-25)29-13-28-20(27)16-6-4-3-5-7-16/h3-7,10,12,25H,8-9,11,13H2,1-2H3,(H2,21,22,23)/b18-14-

> <INCHI_KEY>
KZZQSQPXTWSHLI-JXAWBTAJSA-N

> <FORMULA>
C20H24N4O4S

> <MOLECULAR_WEIGHT>
416.5

> <EXACT_MASS>
416.151826443

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6443201723034687

> <JCHEM_AVERAGE_POLARIZABILITY>
43.41530846829355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl)sulfanyl]methyl benzoate

> <JCHEM_LOGP>
0.8272619483333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.899547179307381

> <JCHEM_PKA_STRONGEST_BASIC>
6.259375296442993

> <JCHEM_POLAR_SURFACE_AREA>
118.64

> <JCHEM_REFRACTIVITY>
116.43739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$