Mrv0541 05031415122D          

 31 34  0  0  0  0            999 V2000
    4.6448   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    3.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    3.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702   -0.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    4.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -2.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -3.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286    1.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 16  1  1  0  0  0  0
 16 14  2  0  0  0  0
 17  2  2  0  0  0  0
 17  3  1  0  0  0  0
 18  4  2  0  0  0  0
 18 14  1  0  0  0  0
 19  5  2  0  0  0  0
 19  6  1  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 16  1  0  0  0  0
 22 10  2  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 24  1  0  0  0  0
 26 12  1  0  0  0  0
 26 15  2  0  0  0  0
 27 13  1  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12206

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC=C1N1C(CCC(O)=O)=CC=C1C1=CC=C(C=C1)N1C=CN=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)

> <INCHI_KEY>
YVPGZQLRPAGKLA-UHFFFAOYSA-N

> <FORMULA>
C24H22N4O3

> <MOLECULAR_WEIGHT>
414.4565

> <EXACT_MASS>
414.16919059

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8940483172182745

> <JCHEM_AVERAGE_POLARIZABILITY>
44.251901818647106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl]propanoic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.771269834232866

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.05936440751758

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.669257502665565

> <JCHEM_PKA_STRONGEST_BASIC>
6.0703870705301295

> <JCHEM_POLAR_SURFACE_AREA>
103.14000000000001

> <JCHEM_REFRACTIVITY>
138.8322

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12206

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
N-6022

$$$$