Mrv1909 02112116122D          

 33 35  0  0  0  0            999 V2000
    2.4687    1.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303    0.5549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5427    1.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300    1.9840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3051    1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    1.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -1.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -0.3810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6389   -1.2060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1456   -1.4609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1457   -0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -0.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -1.8736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5426    2.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -2.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429   -0.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -2.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -2.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488   -0.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -1.4612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7179   -1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -0.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5429   -1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304   -2.5882    0.0000 C   0  0  0  0  0  0  0  0  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
  2  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  8 11  1  0  0  0  0
 13  8  1  0  0  0  0
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 16 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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  4 20  1  6  0  0  0
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  2 22  1  1  0  0  0
 14 23  1  1  0  0  0
 16 24  1  1  0  0  0
 19 25  1  1  0  0  0
  7 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 33 32  1  0  0  0  0
 32 30  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001386

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)\C=C\[C@@H](O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3.H2O/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2;/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3;1H2/b13-6+,19-7+,21-10-;/t17-,22-,23-,24+,25-,26+,27-;/m1./s1

> <INCHI_KEY>
XBKHACNRWFKJNC-MANNPBRJSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.288065984466015e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
49.61299824376713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol hydrate

> <JCHEM_LOGP>
3.8433507853333344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760728631

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609816359

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5903047523657756

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
125.44929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001386

> <NAME>
Calcipotriol hydrate

> <DRUG_DRUGBANK_ID>
DB02300

> <DRUG_NAME>
Calcipotriol

> <CAS_NUMBER>
147657-22-5

> <UNII>
S7499TYY6G

$$$$