5BN
  Mrv0541 02241213142D          

 23 26  0  0  0  0            999 V2000
    1.5443   -2.9894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -1.3394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6177    1.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4154    1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620    2.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5457   -0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8279   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07163

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07163

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE

$$$$