C08
  Mrv0541 02241213282D          

 29 31  0  0  0  0            999 V2000
    0.3749    1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -0.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    0.8868    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3050    0.1062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    1.7116    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6774    2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072   -0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312    0.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565    3.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    2.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529    1.0143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  2  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  2  15  -1  17   1
M  END
> <DATABASE_ID>
DB07509

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCC1=CC=C2C=C3C=CC(CCCCC(O)=O)=[N+]3[B-](F)(F)N12

> <INCHI_IDENTIFIER>
InChI=1S/C22H31BF2N2O2/c1-2-3-4-5-6-7-10-18-13-15-20-17-21-16-14-19(11-8-9-12-22(28)29)27(21)23(24,25)26(18)20/h13-17H,2-12H2,1H3,(H,28,29)

> <INCHI_KEY>
JNKJCLYKBRBEKW-UHFFFAOYSA-N

> <FORMULA>
C22H31BF2N2O2

> <MOLECULAR_WEIGHT>
404.302

> <EXACT_MASS>
404.244665122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003128660997470445

> <JCHEM_AVERAGE_POLARIZABILITY>
45.79732903903503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-(4-carboxybutyl)-2,2-difluoro-4-octyl-1lambda5,3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
0.8950258085282541

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.496719398408082

> <JCHEM_POLAR_SURFACE_AREA>
45.24

> <JCHEM_REFRACTIVITY>
115.15319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07509

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron

$$$$