2912
  -OEChem-10061700293D

 47 49  0     1  0  0  0  0  0999 V2000
    4.6120    2.3436    1.5731 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    1.7755   -1.1748 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -1.7937    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -3.9388    0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    2.2410   -0.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -3.8402   -1.7317 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -1.8775   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -0.7064    0.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1066   -2.0838    0.7500 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4073   -2.2948   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -2.0780   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    0.2482    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -2.7232    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172    1.3313    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -2.3208    0.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5348   -1.2058    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -3.1749   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    0.0109   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891   -1.3796    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328    1.0537   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153   -0.3368    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    0.8799    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    2.7778   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    2.7881    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    3.2906   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    3.3298    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    3.8322   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    3.8517    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -0.2444   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -2.3354    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -3.3787   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -1.8110   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -2.0291   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591   -1.4246   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -3.1135   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -1.8823    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    0.0543    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233   -2.9303    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    0.1306   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588   -2.3226    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921   -0.4721    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1127    1.6887    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    2.4094    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    3.2757   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    3.3497    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    4.2393   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    4.2784    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
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 12 37  1  0  0  0  0
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 19 21  2  0  0  0  0
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 21 41  1  0  0  0  0
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 24 43  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13721

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3

> <INCHI_KEY>
KAATUXNTWXVJKI-UHFFFAOYSA-N

> <FORMULA>
C22H19Cl2NO3

> <MOLECULAR_WEIGHT>
416.297

> <EXACT_MASS>
415.074198893

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00022633808332727515

> <JCHEM_AVERAGE_POLARIZABILITY>
41.07700011289391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.4439877050000005

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.645144018616808

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6919575763720895

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
119.09160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$