Mrv1909 04272116332D          

 38 40  0  0  0  0            999 V2000
    3.1772    2.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    1.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1772    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    2.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -0.2298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4788   -0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -0.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    0.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -0.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    0.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -0.5823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -1.9099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3074   -1.5744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3937   -0.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4067   -2.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -3.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -2.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -2.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -1.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567    0.2575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0513    0.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922    1.0112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073    1.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    1.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633    2.5185    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    3.0997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    3.0827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -1.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265   -1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  3 11  1  6  0  0  0
  8  7  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 19 13  1  6  0  0  0
 18 20  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 18 24  1  6  0  0  0
 17 23  1  6  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  6  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  2  0  0  0  0
 30 31  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 33  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16691

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CN([C@H](C(=O)N[C@@H](C[C@]3([H])CCNC3=O)C#N)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1

> <INCHI_KEY>
LIENCHBZNNMNKG-OJFNHCPVSA-N

> <FORMULA>
C23H32F3N5O4

> <MOLECULAR_WEIGHT>
499.535

> <EXACT_MASS>
499.240639019

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.026413186401625367

> <JCHEM_AVERAGE_POLARIZABILITY>
47.085613966728445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
0.43728989133333196

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.512413156281353

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.103490351995531

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5666233456521705

> <JCHEM_POLAR_SURFACE_AREA>
131.4

> <JCHEM_REFRACTIVITY>
117.5241

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16691

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nirmatrelvir

> <PRODUCTS>
Paxlovid

$$$$