6918446
  -OEChem-10061700043D

 54 56  0     1  0  0  0  0  0999 V2000
    2.0877   -4.2753    0.6450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    3.2255    1.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    0.5981    0.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725    2.3288   -1.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -1.1862    2.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887    2.1530   -1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    1.0502    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893    3.5108   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    1.7556   -2.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    2.6976    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    0.6866    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    2.9046    0.1655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6064   -0.3318   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    1.3635    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846    1.6751   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -0.6859   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341    0.0024    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424    1.0247    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460   -1.7085   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0823   -0.3518    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869   -2.0472   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535   -1.3700   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -0.6637    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -1.6861    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -0.9071   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -2.9617    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -2.1825   -1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -3.2097   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -1.4092    1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    1.3338    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.1386   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    3.0461   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    3.5221   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    4.3337   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    3.7484    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590    1.6905   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    2.4936   -3.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    0.7856   -2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    3.6311    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    1.9397    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    3.7551   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -0.8585   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    2.1580    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811    1.4520   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    1.8905   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226    1.5670    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    4.0427    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -2.2512   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7004    0.1639    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322   -2.8399   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6973   -1.6342    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365   -0.1509   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -2.3784   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -4.1982   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 47  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
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 10 40  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
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 14 43  1  0  0  0  0
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 28 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05695

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PZUJQWHTIRWCID-HXUWFJFHSA-N/SDF?record_type=3d

> <SMILES>
CC(C)(CC1=CC=C2C=CC=CC2=C1)NC[C@@H](O)COC1=CC=CC(Cl)=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1

> <INCHI_KEY>
PZUJQWHTIRWCID-HXUWFJFHSA-N

> <FORMULA>
C24H25ClN2O2

> <MOLECULAR_WEIGHT>
408.93

> <EXACT_MASS>
408.1604558

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.083379044742045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
4.980739829999999

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087247674729525

> <JCHEM_PKA_STRONGEST_BASIC>
9.497901176967517

> <JCHEM_POLAR_SURFACE_AREA>
65.28

> <JCHEM_REFRACTIVITY>
116.6093

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$