NFT
  Mrv0541 02241213582D          

 35 36  0  0  0  0            999 V2000
   -1.3767    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -1.5191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4812   -2.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -2.3441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -3.1691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.3441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -1.5191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536   -1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -1.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -1.5191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9102   -2.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -2.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -3.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -0.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    1.3684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345    1.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    2.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    0.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825   -1.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -1.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -0.9352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 23  2  0  0  0  0
  1 27  1  0  0  0  0
  2  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  1  0  0  0
  8 34  1  1  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 32  1  0  0  0  0
 16 15  1  6  0  0  0
 16 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 28 31  2  0  0  0  0
 28 30  2  0  0  0  0
 28 29  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08270

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(N[C@@]([H])(C1=CC=C(C=C1)C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F)C(=O)NCCN

> <INCHI_IDENTIFIER>
InChI=1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1

> <INCHI_KEY>
QPXXBNKMAHUXBB-PMACEKPBSA-N

> <FORMULA>
C22H29F3N4O3S

> <MOLECULAR_WEIGHT>
486.551

> <EXACT_MASS>
486.191246119

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9923366055127396

> <JCHEM_AVERAGE_POLARIZABILITY>
48.335357363628624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-(2-aminoethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4'-sulfamoyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.4963490536753308

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.10455189141231

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.276082955845613

> <JCHEM_PKA_STRONGEST_BASIC>
9.128481953300955

> <JCHEM_POLAR_SURFACE_AREA>
127.30999999999999

> <JCHEM_REFRACTIVITY>
120.64119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08270

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE

$$$$