Mrv1909 07032014102D          

 38 41  0  0  0  0            999 V2000
    2.5290    1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    0.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    1.4714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    1.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850    0.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    2.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    2.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    1.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3870   -0.2409    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704   -1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540   -2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492   -2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -1.7082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   -0.1592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    0.5840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6112    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    2.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    2.0356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    2.6569    0.0000 C   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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10  1  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 22 27  2  0  0  0  0
 21 28  2  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 36 29  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 37  1  0  0  0  0
 12 38  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002953

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)C1=CC=CC=C1.COC(=O)CC[C@@H]1N=C(C2=NC=CC=C2)C2=CC(Br)=CC=C2N2C(C)=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H19BrN4O2.C6H6O3S/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;7-10(8,9)6-4-2-1-3-5-6/h3-6,8,10-12,17H,7,9H2,1-2H3;1-5H,(H,7,8,9)/t17-;/m0./s1

> <INCHI_KEY>
QMTKNJZIWGTNTE-LMOVPXPDSA-N

> <FORMULA>
C27H25BrN4O5S

> <MOLECULAR_WEIGHT>
597.48

> <EXACT_MASS>
596.072904

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.01425721032669

> <JCHEM_AVERAGE_POLARIZABILITY>
43.076061690400365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzenesulfonic acid; 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>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.609357038623727

> <JCHEM_POLAR_SURFACE_AREA>
69.37

> <JCHEM_REFRACTIVITY>
119.7143

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzenesulfonic acid; 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>
DBSALT002953

> <NAME>
Remimazolam besylate

> <DRUG_DRUGBANK_ID>
DB12404

> <DRUG_NAME>
Remimazolam

> <CAS_NUMBER>
1001415-66-2

> <UNII>
280XQ6482H

$$$$