Mrv1652310201622482D          

 36 38  0  0  1  0            999 V2000
   -2.3895    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    0.8166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1039    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972   -0.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1902   -0.4164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6382   -1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591   -1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140   -2.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210   -2.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -3.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1829   -3.4563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7349   -2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4800   -2.0586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6730   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0320   -1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4378   -4.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -0.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    1.6416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    0.5146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    1.9436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    0.1021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    1.5311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  6  0  0  0
 16 22  1  1  0  0  0
  7 23  1  6  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11786

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](OCC(=O)NCC(F)(F)C(F)(F)F)C1=CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C26H34F5NO4/c1-15-18(11-19(33)12-22(15)34)7-6-17-5-4-10-24(3)20(8-9-21(17)24)16(2)36-13-23(35)32-14-25(27,28)26(29,30)31/h6-8,16,19,21-22,33-34H,1,4-5,9-14H2,2-3H3,(H,32,35)/b17-6+,18-7-/t16-,19+,21-,22-,24+/m0/s1

> <INCHI_KEY>
SVCSMAZYWOQCBW-NVJMFHFGSA-N

> <FORMULA>
C26H34F5NO4

> <MOLECULAR_WEIGHT>
519.553

> <EXACT_MASS>
519.240799394

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.62543067384367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S)-1-[(3aS,7E,7aS)-7-{2-[(1Z,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-3a-methyl-3a,4,5,6,7,7a-hexahydro-1H-inden-3-yl]ethoxy]-N-(2,2,3,3,3-pentafluoropropyl)acetamide

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
2.9487807659999996

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.39338171375962

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.519968353478202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720190384

> <JCHEM_POLAR_SURFACE_AREA>
78.78999999999999

> <JCHEM_REFRACTIVITY>
127.31049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S)-1-[(3aS,4E,7aS)-4-{2-[(1Z,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-N-(2,2,3,3,3-pentafluoropropyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11786

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pefcalcitol

> <SYNONYMS>
Pefcalcitol

$$$$