121293929
  -OEChem-05201911183D

 50 52  0     1  0  0  0  0  0999 V2000
    1.4503    3.1554   -0.6702 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    0.5349   -2.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644   -1.5760   -0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    1.5530    0.5720 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2205    0.6515   -0.1353 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -2.0689    0.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    0.5004   -1.5377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    2.0135   -0.1240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2552    2.0690   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817    2.6730    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    2.1653    1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617    2.0983    2.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    1.0380    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -0.2998    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707   -0.7449    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373   -1.4020    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    1.8789   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -2.4749    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    0.0843   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    1.4073   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -1.4100    1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255    0.0387   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -3.8585    1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -0.3971   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571   -1.3264   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162   -2.4610   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.8422   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071    2.5642   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    1.4911   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    3.1093   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270    2.5472    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995    3.7518    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571    3.2089    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    1.6515    2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986    2.6561    3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    1.0638    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941    0.1254    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721   -2.6541    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783    2.1278   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -1.1751    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -2.3929    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -0.6974    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -4.3475    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -4.4626    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -3.8655    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808    1.4708   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039    0.1862   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -4.4016   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108   -3.8756   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777   -4.3522   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 37  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  7 24  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
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 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 39  1  0  0  0  0
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 21 41  1  0  0  0  0
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 22 25  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 26  3  0  0  0  0
 26 27  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15347

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC#CC(=O)N[C@H]1CCCN(C1)C1=C2C(C)=C(C)NC2=C(C=C1F)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1

> <INCHI_KEY>
VJPPLCNBDLZIFG-ZDUSSCGKSA-N

> <FORMULA>
C20H23FN4O2

> <MOLECULAR_WEIGHT>
370.428

> <EXACT_MASS>
370.18050416

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.77988298439829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3S)-3-(but-2-ynamido)piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
2.615549482333334

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.763842498573089

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.123888394552141

> <JCHEM_PKA_STRONGEST_BASIC>
0.24692580675165976

> <JCHEM_POLAR_SURFACE_AREA>
91.22

> <JCHEM_REFRACTIVITY>
104.30470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$