11957393
  -OEChem-10051720593D

 47 50  0     0  0  0  0  0  0999 V2000
    5.0957    1.3869    0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.9704   -1.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145   -1.2085   -0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -0.1094    0.1719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    1.0493   -0.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    2.4561   -0.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    3.4551   -0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945   -1.5826    0.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    1.0182    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    2.1062   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453    0.2328    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389    1.5999    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    1.5301   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    2.3106   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299   -1.4116    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    3.3577   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    0.2211   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    1.9147    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    0.9958    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.6979   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.3105   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   -2.4298    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573   -3.7250    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -2.8552    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -3.9502    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    1.2260    2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -2.2283   -2.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -2.3810    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583   -0.4666    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7593    2.1672    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917    4.2811   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    3.4292   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607   -0.1032   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    2.9317    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -2.3162    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -4.5584    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -2.9779    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809   -4.9512    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3223    1.5746    2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318    0.1725    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954    1.8254    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -2.0152   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -1.6295   -3.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -3.2868   -2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -3.2081    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -2.2187    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705   -2.6557    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 22  2  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07248

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(NC2=NC=C3C=CN(C3=N2)C2=CC=CC=N2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)

> <INCHI_KEY>
YENZSPIOXMNEFF-UHFFFAOYSA-N

> <FORMULA>
C20H19N5O3

> <MOLECULAR_WEIGHT>
377.3966

> <EXACT_MASS>
377.148789499

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006197869191200384

> <JCHEM_AVERAGE_POLARIZABILITY>
39.20304767574439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(pyridin-2-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.4200771216666666

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.660222591291037

> <JCHEM_PKA_STRONGEST_BASIC>
3.9939582833297824

> <JCHEM_POLAR_SURFACE_AREA>
83.32000000000001

> <JCHEM_REFRACTIVITY>
114.73340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$