474
  Mrv0541 02241213112D          

 36 39  0  0  0  0            999 V2000
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   -1.1506   -0.7389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5631   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -1.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -0.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -2.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -2.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -1.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -2.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772   -0.9461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    1.4045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3244    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.0244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3256    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    3.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    3.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    2.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    2.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    3.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    3.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    4.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -0.2908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -0.2332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958    1.4045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  6  0  0  0
 20  1  1  6  0  0  0
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  2 33  1  6  0  0  0
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  3  7  2  0  0  0  0
  3  4  1  0  0  0  0
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  4 12  1  0  0  0  0
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  9 10  1  0  0  0  0
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 13 32  1  0  0  0  0
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 17 36  1  6  0  0  0
 17 26  1  1  0  0  0
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 19 20  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 28  1  0  0  0  0
 23 31  2  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07092

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(C(=O)N1CCC(F)(F)C1)[C@@]([H])(C(=O)N(C)C)[C@@]1([H])CC[C@@]([H])(CC1)C1=CN2N=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14-,15-,18-,19-/m0/s1

> <INCHI_KEY>
JNAZOMVWUGPITI-LNMJFAINSA-N

> <FORMULA>
C22H30F2N6O2

> <MOLECULAR_WEIGHT>
448.5094

> <EXACT_MASS>
448.239830644

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7086083092324478

> <JCHEM_AVERAGE_POLARIZABILITY>
46.11728932002961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[(1r,4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}cyclohexyl]butanamide

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.6166552026666676

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.912246665263066

> <JCHEM_PKA_STRONGEST_BASIC>
7.385809410171364

> <JCHEM_POLAR_SURFACE_AREA>
96.83

> <JCHEM_REFRACTIVITY>
125.97690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07092

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE

$$$$