3261
  Mrv0541 02231215192D          

 21 24  0  0  0  0            999 V2000
    1.6500   -0.4448    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    0.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -1.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -2.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718   -0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    1.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3023

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2

> <INCHI_KEY>
CDCHDCWJMGXXRH-UHFFFAOYSA-N

> <FORMULA>
C16H11ClN4

> <MOLECULAR_WEIGHT>
294.738

> <EXACT_MASS>
294.067224079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.827221942297236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaene

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.0913

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.40070520410853

> <JCHEM_PKA_STRONGEST_BASIC>
4.971016976851028

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
94.43830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estazolam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3023

> <NAME>
Estazolam

> <CAS>
29975-16-4

> <SYNONYMS>
8-chloro-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine; Esilgan; Estazolamum; Eurodin; Nuctalon; ProSom

> <TYPES>
Organic Compound; Organochloride; Drug; Anticonvulsant; Anti-Anxiety Agent; GABA Modulator; Metabolite; Synthetic Compound

$$$$