Mrv1652306031606072D          

 21 22  0  0  1  0            999 V2000
    2.7512    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    5.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    3.1152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    5.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  1  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  2  0  0  0  0
 13 21  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM042719

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](CC1=CC=C(Cl)C=C1)(N1C=CN=N1)C(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-9-8-17-18-19)10-11-4-6-12(16)7-5-11/h4-9,13H,10H2,1-3H3/t13-/m0/s1

> <INCHI_KEY>
ZGWQNJHIJAMLCE-ZDUSSCGKSA-N

> <FORMULA>
C15H18ClN3O

> <MOLECULAR_WEIGHT>
291.78

> <EXACT_MASS>
291.1138399

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.266097234955573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,3-triazol-1-yl)pentan-3-one

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.4565105769999995

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.196499400766122

> <JCHEM_PKA_STRONGEST_BASIC>
0.7175102957153565

> <JCHEM_POLAR_SURFACE_AREA>
47.78

> <JCHEM_REFRACTIVITY>
90.57420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,3-triazol-1-yl)pentan-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Paclobutrazol CGA 149907

> <CAS>
63190-87-4

$$$$