447766
  -OEChem-10051720573D

 38 41  0     0  0  0  0  0  0999 V2000
    3.6428   -1.5904   -0.0226 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303   -1.4539    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -3.0156    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    1.0470    0.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    1.8330   -1.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959    4.3035   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -1.5424    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.7978    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -1.0195    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.5788    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715   -2.8747   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    0.3897    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174    1.1710    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -1.7486    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    1.4022    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -1.9743   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -3.8210   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -3.3572   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    2.4702    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    1.8995    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    2.8534   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    2.5944   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0380    2.6529    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    2.2579    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -3.9039   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -4.8829   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    0.4682    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -4.0765   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    2.8858    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    2.9085   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    1.6224   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    1.7388    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    2.4433   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743    2.4349    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553    3.0254   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996    3.1805    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    4.6995   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834    4.5435   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  2  0  0  0  0
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  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
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  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
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  5 22  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 11  2  0  0  0  0
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 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07163

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCNC1=CC(C2=CC=CN2)=C2C(=O)NC3=CC=C(F)C1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)

> <INCHI_KEY>
CQCXWWWNUFQYJS-UHFFFAOYSA-N

> <FORMULA>
C17H15FN4O

> <MOLECULAR_WEIGHT>
310.3256

> <EXACT_MASS>
310.122989327

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9975872631724846

> <JCHEM_AVERAGE_POLARIZABILITY>
32.3825968774415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(2-aminoethyl)amino]-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaen-3-one

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.5469684156666665

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.492163803567955

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.477558020286477

> <JCHEM_PKA_STRONGEST_BASIC>
9.61640153284291

> <JCHEM_POLAR_SURFACE_AREA>
82.94

> <JCHEM_REFRACTIVITY>
90.11619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$