Mrv1572004221606192D          

 28 31  0  0  0  0            999 V2000
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   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -3.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639   -3.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -3.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4679   -2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -2.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
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 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26  2  1  0  0  0  0
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 26 23  1  0  0  0  0
 27 23  2  0  0  0  0
 28 17  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020020

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN1C(NC2=CC=C(OCCN3CCCCC3)C=C2)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2/c1-2-26-22(20-8-4-5-9-21(20)23(26)27)24-18-10-12-19(13-11-18)28-17-16-25-14-6-3-7-15-25/h4-5,8-13,22,24H,2-3,6-7,14-17H2,1H3

> <INCHI_KEY>
ITIONVBQFUNVJV-UHFFFAOYSA-N

> <FORMULA>
C23H29N3O2

> <MOLECULAR_WEIGHT>
379.504

> <EXACT_MASS>
379.225977186

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.61102030182497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-3-({4-[2-(piperidin-1-yl)ethoxy]phenyl}amino)-2,3-dihydro-1H-isoindol-1-one

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.6909899563333326

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.344648584902657

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.93983918304577

> <JCHEM_PKA_STRONGEST_BASIC>
8.95741562929634

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
113.87769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etomidoline

> <JCHEM_VEBER_RULE>
0

> <NAME>
Etomidoline

> <CAS>
21590-92-1

$$$$