Mrv1909 01252119152D          

 30 33  0  0  0  0            999 V2000
   -2.5803    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2948   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5643    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794    0.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2774    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  4 15  2  0  0  0  0
  8 16  1  0  0  0  0
  2 17  1  1  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 22  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11751

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N1[C@@H](C)CO2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1

> <INCHI_KEY>
WCWSTNLSLKSJPK-LKFCYVNXSA-N

> <FORMULA>
C19H17F2N3O5

> <MOLECULAR_WEIGHT>
405.358

> <EXACT_MASS>
405.113626985

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009091651575079119

> <JCHEM_AVERAGE_POLARIZABILITY>
38.11137927322629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0^{3,7}]trideca-9,12-diene-12-carboxamide

> <JCHEM_LOGP>
1.0442924870000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.372902003858753

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.041146857169709

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7048375191210203

> <JCHEM_POLAR_SURFACE_AREA>
99.18

> <JCHEM_REFRACTIVITY>
97.8999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11751

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cabotegravir

> <SYNONYMS>
Cabotegravir

> <PRODUCTS>
Apretude; Cabenuva; Vocabria

> <INTERNATIONAL_BRANDS>
Vocabria

> <SALTS>
Cabotegravir sodium

$$$$