Mrv1718010261720042D          

 59 64  0  0  1  0            999 V2000
    5.6777    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    2.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584    1.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712    0.5953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5627    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253    0.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    0.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6395   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -1.0439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7882   -1.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -0.5524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2180   -1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    0.2672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7646    0.9378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1794    1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442    2.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    3.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    4.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237    3.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089    3.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    1.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1675    1.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    1.0914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6745    1.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    2.7448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7525    2.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    3.5698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7486    3.9839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    4.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    5.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    5.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    6.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    6.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    6.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    6.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698    7.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    4.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    4.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    3.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -0.8961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2816   -1.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267   -1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 12 10  1  0  0  0  0
 12 13  1  6  0  0  0
 14 12  1  0  0  0  0
 14  5  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 28 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 53 52  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 12 55  1  0  0  0  0
 55 56  2  0  0  0  0
 52 57  1  0  0  0  0
 25 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01649

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)CO)C3=CC=CC=C3)C(C)=C([C@@H](O)C1=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H53NO15/c1-22-26(56-37(52)32(49)30(24-14-10-8-11-15-24)44-38(53)59-39(3,4)20-45)19-43(54)35(57-36(51)25-16-12-9-13-17-25)33-41(7,34(50)31(48)29(22)40(43,5)6)27(47)18-28-42(33,21-55-28)58-23(2)46/h8-17,26-28,30-33,35,45,47-49,54H,18-21H2,1-7H3,(H,44,53)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1

> <INCHI_KEY>
HABZZLXXUPZIJD-VCVYQWHSSA-N

> <FORMULA>
C43H53NO15

> <MOLECULAR_WEIGHT>
823.889

> <EXACT_MASS>
823.341520011

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
83.07228390097364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-({[(1-hydroxy-2-methylpropan-2-yl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.8698809883333347

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.66955412767117

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.897848043268116

> <JCHEM_PKA_STRONGEST_BASIC>
-3.048144084279855

> <JCHEM_POLAR_SURFACE_AREA>
244.67999999999995

> <JCHEM_REFRACTIVITY>
205.4454

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-({[(1-hydroxy-2-methylpropan-2-yl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01649

> <NAME>
Hydroxy-Docetaxel

> <CAS_NUMBER>
154044-57-2

> <UNII>
I56A6D7JJV

$$$$