Mrv1572003291622012D          

 63 65  0  0  0  0            999 V2000
    4.8369    1.1526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8369    1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224    2.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1657    1.4778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5782    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224    0.7401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8116    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    2.7757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6063    0.1788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4079    1.9776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4079    1.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4079    0.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    2.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    0.7634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4033   -0.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224   -0.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5303    1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    1.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    1.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    1.0653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2632    2.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    1.4778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9776    0.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    2.3028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8355    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4031    2.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147    2.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    2.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5436    2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378    3.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5501    3.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    3.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    3.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    3.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -0.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780   -0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334   -0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285   -1.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    0.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -1.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -2.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172   -2.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6 11  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
 13 18  2  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 18  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 14  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
 14  9  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 14 15  1  1  0  0  0
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  6 16  1  0  0  0  0
 18 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23  4  1  0  0  0  0
 24 23  1  0  0  0  0
  4 25  1  1  0  0  0
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 24 27  2  0  0  0  0
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  1 60  1  1  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001786

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H53NO14.3H2O/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45;;;/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52);3*1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;;;/m0.../s1

> <INCHI_KEY>
XCDIRYDKECHIPE-QHEQPUDQSA-N

> <FORMULA>
C43H59NO17

> <MOLECULAR_WEIGHT>
861.935

> <EXACT_MASS>
861.378299444

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
82.10465908254153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate trihydrate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.9167909549999997

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.020082182805846

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.957124922064667

> <JCHEM_PKA_STRONGEST_BASIC>
-3.048144084279855

> <JCHEM_POLAR_SURFACE_AREA>
224.44999999999996

> <JCHEM_REFRACTIVITY>
203.90170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docetaxel trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001786

> <NAME>
Docetaxel trihydrate

> <DRUG_DRUGBANK_ID>
DB01248

> <DRUG_NAME>
Docetaxel

> <CAS_NUMBER>
148408-66-6

> <UNII>
15H5577CQD

$$$$