Mrv1909 02112120162D          

 34 38  0  0  0  0            999 V2000
   -2.0962    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1290   -1.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   -1.2364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5753   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5272   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -0.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2416    1.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9540    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6706    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  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  6  2  0  0  0  0
  7  6  1  0  0  0  0
  3  8  1  0  0  0  0
  8  7  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
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 21 20  1  0  0  0  0
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  1 24  2  0  0  0  0
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 26 27  1  0  0  0  0
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 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14895

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@H](CC2=CC=C(NC(=O)[C@@H]3CCC4=NC=CC(=O)N34)C=C2)N1)[C@H](O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1

> <INCHI_KEY>
DJXRIQMCROIRCZ-XOEOCAAJSA-N

> <FORMULA>
C26H28N4O3

> <MOLECULAR_WEIGHT>
444.535

> <EXACT_MASS>
444.216140778

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0014149310881337

> <JCHEM_AVERAGE_POLARIZABILITY>
47.171443007896166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-N-(4-{[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl}phenyl)-4-oxo-4H,6H,7H,8H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

> <JCHEM_LOGP>
2.3802031135926

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.90023860433969

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.464476432274694

> <JCHEM_PKA_STRONGEST_BASIC>
10.606521938045011

> <JCHEM_POLAR_SURFACE_AREA>
94.03

> <JCHEM_REFRACTIVITY>
126.70839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14895

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Vibegron

> <SYNONYMS>
Vibegron; Vibégron; Vibegrón; Vibegronum

> <PRODUCTS>
Gemtesa

> <INTERNATIONAL_BRANDS>
Beova

$$$$