Mrv1652306031608512D          

 43 46  0  0  0  0            999 V2000
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    6.3221   -6.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -8.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -9.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -8.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -8.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014  -10.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -9.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -6.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -9.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -7.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419   -5.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -4.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820   -3.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -6.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119   -6.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290   -8.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912  -10.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018   -4.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -9.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -8.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -5.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -8.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574   -2.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414   -2.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5797   -1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2701   -2.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212  -11.3317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9765   -3.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -7.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778   -1.7339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478   -3.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2860   -2.0315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520   -3.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9719   -6.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -5.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719   -4.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 17  1  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18  2  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
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 20 11  2  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 23  9  1  0  0  0  0
 23 22  2  0  0  0  0
 24 10  1  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 30 20  1  0  0  0  0
 31 29  2  0  0  0  0
 32 12  1  4  0  0  0
 32 25  2  0  0  0  0
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 33 26  1  0  0  0  0
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 38 23  1  0  0  0  0
 39 24  2  0  0  0  0
 40 28  1  0  0  0  0
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 41 18  1  0  0  0  0
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 42 24  1  0  0  0  0
 43 16  1  0  0  0  0
 43 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045143

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CN=C(C1=CC=CC=C1)C1=C(O)C=CC(Cl)=C1)CC(=O)OCC(COC(C)=O)OCN1C=NC2=C1NC(=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C29H31ClN6O7/c1-17(12-32-25(19-6-4-3-5-7-19)22-11-20(30)8-9-23(22)38)10-24(39)42-14-21(13-41-18(2)37)43-16-36-15-33-26-27(36)34-29(31)35-28(26)40/h3-9,11,15,17,21,38H,10,12-14,16H2,1-2H3,(H3,31,34,35,40)

> <INCHI_KEY>
VTSWPGYCVGVEOY-UHFFFAOYSA-N

> <FORMULA>
C29H31ClN6O7

> <MOLECULAR_WEIGHT>
611.05

> <EXACT_MASS>
610.1942751

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.32876881134828

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-2-[(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)methoxy]propyl 4-{[(5-chloro-2-hydroxyphenyl)(phenyl)methylidene]amino}-3-methylbutanoate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.5524993689371183

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.22454855253378

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.093247085074507

> <JCHEM_PKA_STRONGEST_BASIC>
5.3031034868485065

> <JCHEM_POLAR_SURFACE_AREA>
180.70999999999998

> <JCHEM_REFRACTIVITY>
167.6533

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-2-[(6-hydroxy-2-imino-3H-purin-9-yl)methoxy]propyl 4-{[(5-chloro-2-hydroxyphenyl)(phenyl)methylidene]amino}-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
[3-acetoxy-2-[(2-amino-6-hydroxy-purin-9-yl)methoxy]propyl] (2S)-[[(5-chloro-2-hydroxy-phenyl)-phenyl-methylene]amino]-3-methyl-butanoate

$$$$