Mrv0541 04191212182D          

 32 35  0  0  1  0            999 V2000
   12.1370   -9.5610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4226   -9.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4226  -10.7986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1370  -11.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8515  -10.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8515   -9.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5660   -9.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5660  -11.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804  -10.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804   -9.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804   -8.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5660   -8.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9949   -9.5610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9949   -8.7360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7795   -8.4811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7795   -9.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2644   -9.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7795   -7.6561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4940   -7.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2085   -7.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9229   -7.2436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9229   -6.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6374   -7.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0499   -8.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4624   -7.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7081  -11.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9949   -7.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370   -8.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9949  -10.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4940   -8.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651   -7.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8515   -9.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 24  1  0  0  0  0
  3 26  1  1  0  0  0
 14 27  1  1  0  0  0
  1 28  1  6  0  0  0
 13 29  1  6  0  0  0
 15 30  1  6  0  0  0
 18 31  1  6  0  0  0
  6 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02300

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3/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/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
LWQQLNNNIPYSNX-UROSTWAQSA-N

> <FORMULA>
C27H40O3

> <MOLECULAR_WEIGHT>
412.6047

> <EXACT_MASS>
412.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.288065984466015e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
49.58875205004749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <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

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
3.8433507853333344

> <ALOGPS_LOGS>
-4.49

> <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

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02300

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02131

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Calcipotriol

> <SYNONYMS>
Calcipotriene; Calcipotriol

> <PRODUCTS>
CALSODORE kit; Calcipotriene; Calcipotriene 0.005% / Clobetasol Propionate 0.05%; Calcipotriene 0.005% / Diclofenac Sodium 3% / Hyaluronic Acid Sodium Salt 2% / Niacinamide 2%; Calcipotriene 0.005% / Niacinamide 4%; Calcipotriene 0.005% / Triamcinolone Acetonide 0.1%; Calcipotriene 0.005% 60 gram Foam; Calcipotriene Foam; Calcipotriene and Betamethasone Dipropionate; Calcitrene; Calsodore; Dovobet Gel; Dovobet Ointment; Dovonex; Dovonex - Crm 50mcg/gm; Dovonex Solution - Top 50mcg/ml; Enstilar; Kalosar; NuDermRxPAK 120; NuDermRxPAK 60; Sorilux; Taclonex; Taclonex Scalp; Taro-calcipotriol / Betamethasone Gel; Teva-betamethasone/ Calcipotriol; Trionex; Wynzora

> <INTERNATIONAL_BRANDS>
Daivonex

> <SALTS>
Calcipotriol hydrate

$$$$