25126798
  -OEChem-10051721293D

 41 44  0     1  0  0  0  0  0999 V2000
    1.3386    0.3610   -0.2656 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005    0.0271   -1.5227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    1.2092    1.2987 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    3.9805   -0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -1.1437   -0.3434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109    0.5396    1.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -0.7941   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -0.7067    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -1.9100    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    0.5153    0.1080 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4450   -2.1613    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -2.9369    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    1.6529   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    0.5273    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    0.2855   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361    2.9542   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -0.0174   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    0.3530    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -0.4396   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -0.2905    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -1.4198   -1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211   -1.8350   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    1.2492    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -1.1283   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359   -0.1652    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6539   -0.2148   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -2.3445    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -1.5456    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.7961    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823   -2.2619    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -2.5494   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -3.6950    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192   -3.4570    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    1.4133   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    1.7638   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    0.7949    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -0.2523   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -1.8072   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3004   -1.2474   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1226   -2.5630   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434    1.9453    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 23  2  0  0  0  0
  4 16  3  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 39  1  0  0  0  0
  6 20  2  0  0  0  0
  6 23  1  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 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08877

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1

> <INCHI_KEY>
HFNKQEVNSGCOJV-OAHLLOKOSA-N

> <FORMULA>
C17H18N6

> <MOLECULAR_WEIGHT>
306.365

> <EXACT_MASS>
306.159294606

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008057602940830747

> <JCHEM_AVERAGE_POLARIZABILITY>
33.0655646050994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-cyclopentyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.4793218340000003

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.893649729164409

> <JCHEM_PKA_STRONGEST_BASIC>
3.913572455070985

> <JCHEM_POLAR_SURFACE_AREA>
83.18

> <JCHEM_REFRACTIVITY>
98.0065

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$