Mrv1718009051812072D          

 41 45  0  0  0  0            999 V2000
   -4.1568   -1.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8568   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2056    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001    0.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681   -0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8556   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -1.0717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6181   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.9855    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    1.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693    1.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    0.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -1.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -1.4178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -1.5195    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -0.2555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  3  1  0  0  0  0
  6  9  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9 32  2  0  0  0  0
 10  9  1  0  0  0  0
 10 31  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 22 14  1  0  0  0  0
 25 24  1  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 25 23  1  0  0  0  0
 27 14  1  0  0  0  0
 27 26  1  0  0  0  0
 28 29  1  0  0  0  0
 28 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 13  2  0  0  0  0
 31 30  1  0  0  0  0
 33 34  2  0  0  0  0
 35 33  1  0  0  0  0
 36 33  1  0  0  0  0
 27 37  1  6  0  0  0
 25 38  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12198

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCC3=C(C=CC(=C3)C(=O)NC3=C(C)N=CC=C3)[C@]1(CC1=CC=CC=C1)CC[C@](C2)(OP(O)(O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1

> <INCHI_KEY>
BVXLAHSJXXSWFF-KEKPKEOLSA-N

> <FORMULA>
C29H30F3N2O5P

> <MOLECULAR_WEIGHT>
574.537

> <EXACT_MASS>
574.184443561

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.68768685002915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,4aS,10aR)-4a-benzyl-7-[(2-methylpyridin-3-yl)carbamoyl]-2-(trifluoromethyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.070047118600932

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.665637690502693

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.44365639774330656

> <JCHEM_PKA_STRONGEST_BASIC>
5.019627387967965

> <JCHEM_POLAR_SURFACE_AREA>
108.75000000000001

> <JCHEM_REFRACTIVITY>
145.0585

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,4aS,10aR)-4a-benzyl-7-[(2-methylpyridin-3-yl)carbamoyl]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12198

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fosdagrocorat

> <SYNONYMS>
Fosdagrocorat

$$$$