Mrv1652310211600152D          

 28 31  0  0  1  0            999 V2000
    1.6288    0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    2.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    1.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    3.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    3.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5731    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    3.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    4.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    3.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135    3.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    3.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    4.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    5.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    4.5425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    1.4587    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 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
 13 22  1  0  0  0  0
 22 23  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
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12404

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)CC[C@@H]1N=C(C2=CC=CC=N2)C2=CC(Br)=CC=C2N2C(C)=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3/t17-/m0/s1

> <INCHI_KEY>
CYHWMBVXXDIZNZ-KRWDZBQOSA-N

> <FORMULA>
C21H19BrN4O2

> <MOLECULAR_WEIGHT>
439.313

> <EXACT_MASS>
438.069139

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
43.12404702221031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-[(7S)-12-bromo-3-methyl-9-(pyridin-2-yl)-2,5,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-7-yl]propanoate

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.754494117333334

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.992007552186641

> <JCHEM_POLAR_SURFACE_AREA>
69.37

> <JCHEM_REFRACTIVITY>
119.71430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(7S)-12-bromo-3-methyl-9-(pyridin-2-yl)-2,5,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-7-yl]propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12404

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Remimazolam

> <SYNONYMS>
Remimazolam

> <PRODUCTS>
Byfavo

> <INTERNATIONAL_BRANDS>
Byfavo

> <SALTS>
Remimazolam besylate; Remimazolam tosylate

$$$$