Mrv0541 05031422122D          

 28 30  0  0  1  0            999 V2000
   -1.4232    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907    1.8510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    5.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    2.6714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2508    3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587    3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    3.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    2.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    3.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    1.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    5.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    5.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    4.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    2.4241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    2.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 18 10  1  0  0  0  0
 15 19  1  1  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 16  2  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
  8 23  1  1  0  0  0
 24 13  2  0  0  0  0
 25 13  1  0  0  0  0
 26 17  1  0  0  0  0
  8 27  1  1  0  0  0
 15 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01674

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(O)[C@]([H])(N)C1=NC(CC2=CNC3=CC=CC(F)=C23)=C(O)N1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19FN4O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-4,6,8,15,20,23,26H,5,7,19H2,1H3,(H,24,25)/t8-,15-/m0/s1

> <INCHI_KEY>
AYMRQIHECFEMIQ-AYVTZFPOSA-N

> <FORMULA>
C17H19FN4O4

> <MOLECULAR_WEIGHT>
362.3556

> <EXACT_MASS>
362.139033321

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2944473295231254

> <JCHEM_AVERAGE_POLARIZABILITY>
35.11647639152268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-[(4-fluoro-1H-indol-3-yl)methyl]-5-hydroxy-1H-imidazol-1-yl}acetic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.5798957804639906

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.022824727681437

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.809300989010684

> <JCHEM_PKA_STRONGEST_BASIC>
7.39919040456092

> <JCHEM_POLAR_SURFACE_AREA>
137.39000000000001

> <JCHEM_REFRACTIVITY>
90.10139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01674

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00211

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2-(1-Amino-2-Hydroxy-Propyl)-4-(4-Fluoro-1h-Indol-3-Ylmethyl)-5-Hydroxy-Imidazol-1-Yl]-Acetic Acid

$$$$