Mrv1909 08251912382D          

 47 50  0  0  0  0            999 V2000
   -1.1825   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    1.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272   -0.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -0.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -0.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772    2.8019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502    2.4999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    1.6749    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -1.4848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792   -0.3579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -1.1829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463    1.0710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   -0.5789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    1.0710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    1.8960    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1042   -0.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    2.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    3.0539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6235    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    2.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667    2.2415    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 20  1  1  0  0  0  0
 20  8  2  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  2  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24  9  2  0  0  0  0
 24 20  1  0  0  0  0
 25 17  2  0  0  0  0
 25 24  1  0  0  0  0
 26 18  2  0  0  0  0
 26 25  1  0  0  0  0
 27 17  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 30  1  0  0  0  0
 33 30  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 31  1  0  0  0  0
 37 31  1  0  0  0  0
 38 18  1  0  0  0  0
 38 27  2  0  0  0  0
 39  4  1  0  0  0  0
 39 26  1  0  0  0  0
 39 28  1  0  0  0  0
 40 10  1  0  0  0  0
 40 11  1  0  0  0  0
 40 27  1  0  0  0  0
 41  5  1  0  0  0  0
 41 12  1  0  0  0  0
 41 13  1  0  0  0  0
 41 19  1  0  0  0  0
 42 28  2  0  0  0  0
 46 19  1  0  0  0  0
 47 43  1  0  0  0  0
 47 44  1  0  0  0  0
 47 45  2  0  0  0  0
 47 46  1  0  0  0  0
M  CHG  2  41   1  44  -1
M  END
> <DATABASE_ID>
DB14019

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CC[N+](C)(COP(O)([O-])=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)

> <INCHI_KEY>
HZIYEEMJNBKMJH-UHFFFAOYSA-N

> <FORMULA>
C31H35F6N4O5P

> <MOLECULAR_WEIGHT>
688.608

> <EXACT_MASS>
688.224926219

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
64.07241892908439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(5-{2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamido}-4-(2-methylphenyl)pyridin-2-yl)-1-[(hydrogen phosphonatooxy)methyl]-1-methylpiperazin-1-ium

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
0.7979572590233095

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.888183653702493

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.11050858544741415

> <JCHEM_PKA_STRONGEST_BASIC>
6.7358242399089026

> <JCHEM_POLAR_SURFACE_AREA>
106.03000000000002

> <JCHEM_REFRACTIVITY>
175.36100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rolapitant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14019

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fosnetupitant

> <SYNONYMS>
Fosnetupitant

> <PRODUCTS>
Akynzeo

$$$$