24892823
  -OEChem-10051720553D

 39 40  0     1  0  0  0  0  0999 V2000
    3.3214    3.2436   -1.9005 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -1.4450   -0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -4.4982    0.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -3.0689    1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -1.3881   -0.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158    2.8052    0.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084    4.0345    0.9410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -3.2738   -0.1471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8349   -2.4492    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -3.6194   -1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -2.5752    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -0.5006   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -0.3334   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    0.6549   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -0.7824    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210   -0.4325    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    0.8985   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    1.5288   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    0.0912    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    1.2468    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434    0.7002    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    2.0311   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661    1.9320    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    2.1078    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068    3.0922    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -2.0140    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -3.1059    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -4.1748   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -4.2752   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382   -2.7451   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130   -1.0960   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -5.0149    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    0.8641   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -1.6542    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -1.3756    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.9813   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -0.1439    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    0.6064    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    2.9844   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6 24  3  0  0  0  0
  7 25  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07039

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC=C(C#N)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1

> <INCHI_KEY>
RXSZCFAPSDTELY-SFHVURJKSA-N

> <FORMULA>
C18H14IN3O3

> <MOLECULAR_WEIGHT>
447.2265

> <EXACT_MASS>
447.007984749

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1545871479652455e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.4400504007574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
3.3236167729999995

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.822792895892128

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94712038782948

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036684744499637

> <JCHEM_POLAR_SURFACE_AREA>
106.14000000000001

> <JCHEM_REFRACTIVITY>
102.43970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$