Mrv0541 07091309142D          

 31 34  0  0  0  0            999 V2000
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -3.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -4.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -3.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -3.6807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -1.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   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
  5  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 16  4  2  0  0  0  0
 16  6  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  5  2  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26  1  1  4  0  0  0
 26 24  2  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00387

> <DATABASE_NAME>
drugbank

> <SMILES>
CN=C(O)C(O)C1=CC2=C(C=CN2C2CCN(CCC3=CC=CC=C3F)CC2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28FN3O3/c1-26-24(31)23(30)17-14-21-19(22(29)15-17)9-13-28(21)18-7-11-27(12-8-18)10-6-16-4-2-3-5-20(16)25/h2-5,9,13-15,18,23,29-30H,6-8,10-12H2,1H3,(H,26,31)

> <INCHI_KEY>
KMSSEFLPBNDJAH-UHFFFAOYSA-N

> <FORMULA>
C24H28FN3O3

> <MOLECULAR_WEIGHT>
425.4958

> <EXACT_MASS>
425.211469982

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.942157393897354

> <JCHEM_AVERAGE_POLARIZABILITY>
46.26344861024504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-{1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}-4-hydroxy-1H-indol-6-yl)-2-hydroxy-N-methylethanimidic acid

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
-0.13816887268797837

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.384319618925657

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.313331506205112

> <JCHEM_PKA_STRONGEST_BASIC>
12.23591520231185

> <JCHEM_POLAR_SURFACE_AREA>
81.22000000000001

> <JCHEM_REFRACTIVITY>
118.94359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00387

> <NAME>
M2 di-hydroxylated metabolite

$$$$