PF3
  Mrv0541 02231216532D          

 32 35  0  0  0  0            999 V2000
   -0.9503    1.2920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -3.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -3.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -4.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -4.5576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -3.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    2.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.9564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    1.3689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6613    0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903    0.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    2.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    3.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    3.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    3.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 32  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03367

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC(O)=O)(NC(=O)C1=CC(=CS1)C1=CC=C(C=C1)C1=CC=NC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1

> <INCHI_KEY>
VMTJQZUZINLEKC-JOCHJYFZSA-N

> <FORMULA>
C25H20N2O3S

> <MOLECULAR_WEIGHT>
428.503

> <EXACT_MASS>
428.119463206

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9819103064008848

> <JCHEM_AVERAGE_POLARIZABILITY>
46.007317856166424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-phenyl-3-({4-[4-(pyridin-4-yl)phenyl]thiophen-2-yl}formamido)propanoic acid

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.764196868025909

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.340514777425229

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.463191570343189

> <JCHEM_PKA_STRONGEST_BASIC>
5.1882881195061525

> <JCHEM_POLAR_SURFACE_AREA>
79.29

> <JCHEM_REFRACTIVITY>
120.1053

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03367

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02553

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PF-00356231

> <SYNONYMS>
(3R)-3-Phenyl-3-[({4-[4-(4-pyridinyl)phenyl]-2-thienyl}carbonyl)amino]propanoic acid; 3-phenyl-3-({[4-(4-pyridin-4-ylphenyl)thien-2-yl]carbonyl}amino)propanoic acid

$$$$