Mrv0541 09071422402D          

 24 27  0  0  1  0            999 V2000
   -1.1871    2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    3.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    1.9847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8467    2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    1.4673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9745    3.0373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -0.0261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    0.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773   -1.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    2.7859    0.0000 H   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
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 12  1  1  1  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  6  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 12 24  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4651

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(C)CN2CC(O)=NC3=C(C=C(Cl)C=C3)[C@@]2(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-,18+/m1/s1

> <INCHI_KEY>
VCCZBYPHZRWKFY-XIKOKIGWSA-N

> <FORMULA>
C18H17ClN2O2

> <MOLECULAR_WEIGHT>
328.793

> <EXACT_MASS>
328.097855505

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.71860748759265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R)-13-chloro-4-methyl-2-phenyl-3-oxa-6,9-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),8,11,13-tetraen-8-ol

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
4.5213058899107486

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.128352800768214

> <JCHEM_PKA_STRONGEST_BASIC>
2.4247531219101974

> <JCHEM_POLAR_SURFACE_AREA>
45.06

> <JCHEM_REFRACTIVITY>
91.4156

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxazolam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4651

> <NAME>
Oxazolam

> <CAS>
24143-17-7

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Synthetic Compound

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