Mrv1909 07032014102D          

 39 42  0  0  0  0            999 V2000
    2.5310    1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717    1.4693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853    1.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816    0.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    2.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    2.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    1.5134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446    0.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    1.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717    0.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717    0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3853   -0.2414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446    0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802   -1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -2.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -1.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -0.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.5828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6098    0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    2.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    2.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    2.6578    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
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  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
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 23 28  2  0  0  0  0
 22 29  2  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 37 30  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 38  1  0  0  0  0
 13 39  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002954

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.COC(=O)CC[C@@H]1N=C(C2=NC=CC=C2)C2=CC(Br)=CC=C2N2C(C)=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H19BrN4O2.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,8,10-12,17H,7,9H2,1-2H3;2-5H,1H3,(H,8,9,10)/t17-;/m0./s1

> <INCHI_KEY>
UNLWPYSYFQLJSV-LMOVPXPDSA-N

> <FORMULA>
C28H27BrN4O5S

> <MOLECULAR_WEIGHT>
611.51

> <EXACT_MASS>
610.088554

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <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>
4-methylbenzene-1-sulfonic 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>
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; para-toluene sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002954

> <NAME>
Remimazolam tosylate

> <DRUG_DRUGBANK_ID>
DB12404

> <DRUG_NAME>
Remimazolam

> <CAS_NUMBER>
1425904-79-5

> <UNII>
9J7J08A8LT

$$$$