YPA
  Mrv0541 02231217342D          

 31 34  0  0  0  0            999 V2000
    3.8204    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614    2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    2.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    1.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    2.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379   -2.0472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2379   -1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -2.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668   -2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813   -2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -1.7552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  1  0  0  0
 24 31  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04270

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=C(OCCN2C3=C(C=CC=C3)C3=C2C=CC=C3)C=C1)(OCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1

> <INCHI_KEY>
WUZIMDSVRIBNNI-DEOSSOPVSA-N

> <FORMULA>
C25H25NO4

> <MOLECULAR_WEIGHT>
403.4703

> <EXACT_MASS>
403.178358293

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994638413275595

> <JCHEM_AVERAGE_POLARIZABILITY>
44.44881814241215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-{4-[2-(9H-carbazol-9-yl)ethoxy]phenyl}-2-ethoxypropanoic acid

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
5.169796853999999

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.729526282001307

> <JCHEM_PKA_STRONGEST_BASIC>
-4.124302218919743

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
115.82169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04270

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03276

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-3-(4-(2-Carbazol-9-Yl-Ethoxy)-Phenyl)-2-Ethoxy-Propionic Acid

$$$$