Mrv0541 06231413442D          

 22 25  0  0  0  0            999 V2000
    1.7099   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753    1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -1.9280    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    2.1362    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    0.8626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -0.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -1.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 14  2  0  0  0  0
 19  8  2  0  0  0  0
 20 13  2  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09017

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3

> <INCHI_KEY>
UMSGKTJDUHERQW-UHFFFAOYSA-N

> <FORMULA>
C15H10BrClN4S

> <MOLECULAR_WEIGHT>
393.689

> <EXACT_MASS>
391.949807384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0006527459963133626

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98556181117152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaene

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.9043389453333326

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.37532938659113

> <JCHEM_PKA_STRONGEST_BASIC>
3.8171548223109166

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
101.92739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09017

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Brotizolam

> <SYNONYMS>
Brotizolam; Brotizolamum

> <INTERNATIONAL_BRANDS>
Amnezon; Bondormin; Brometon; Brotizolam M; Dormex; Eurimolan; Goodmin; Lendorm; Lendormin; Lindormin; Nestrom; Noctilan; Noxtal; Ronfleman; Sintonal; Sorentmin; Zestromin

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