1221
  Mrv0541 02231215202D          

 16 17  0  0  1  0            999 V2000
    4.6295   -0.6759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863    0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3025

> <DATABASE_NAME>
t3db

> <SMILES>
CNC1(CCCCC1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3

> <INCHI_KEY>
YQEZLKZALYSWHR-UHFFFAOYSA-N

> <FORMULA>
C13H16ClNO

> <MOLECULAR_WEIGHT>
237.725

> <EXACT_MASS>
237.092041846

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.969862915889696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.347302666

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.78330470645551

> <JCHEM_PKA_STRONGEST_BASIC>
7.454261321661874

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
65.55380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3025

> <NAME>
Ketamine

> <CAS>
6740-88-1

> <SYNONYMS>
(+-)-Ketamine; (-)-Ketamine; (S)-(-)-Ketamine; (S)-Ketamine; (±)-ketamine; 2-(2-Chloro-phenyl)-2-methylamino-cyclohexanone; 2-(methylamino)-2-(2-chlorophenyl)cyclohexanone; 2-(o-chlorophenyl)-2-(methylamino)-cyclohexanone; CI 581 base; DL-ketamine; Ketaject; Ketalar; Ketamina; KETAMINE; Ketamine Base; Ketamine HCL; Ketaminum; Ketanest; L-Ketamine; NMDA; Special k

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Analgesic; Excitatory Amino Acid Antagonist; General Anesthetic; Anesthetic; Metabolite; Anesthetic, Dissociative; Synthetic Compound

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