448942
  -OEChem-10051720143D

 51 54  0     1  0  0  0  0  0999 V2000
    1.0147   -2.3065   -2.5085 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -1.8239   -1.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -0.8003    4.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -2.3751    2.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -0.4232    0.2813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6649    1.3523    0.9332 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -0.2373    0.7735 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1345    0.9136    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -0.0753    2.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394   -1.2267   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -1.3423   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529   -1.1156   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    1.9960   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    0.8525   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -0.6960   -0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.7601   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741   -1.2185    3.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525    0.1160   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -1.9524   -2.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811    3.0546   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049    1.9111   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769    0.5444   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -1.5315   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641    0.9508    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537   -1.1252   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494    3.0122   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0872    0.5369    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    1.8881    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0466   -0.4072    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7061    2.2407    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3092    0.0480    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211   -1.1564    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    0.8530    2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    0.0036    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    0.0899    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056    2.0670   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    0.0003    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -0.1190    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -2.3758   -2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    1.2192   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -2.5124   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    3.9141   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705    1.8785   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    1.9135    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735   -1.7974   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8269    3.8371   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7252    2.6736   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8503   -1.4728    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -1.5337    4.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0148    3.2808    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0915   -0.6470    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 49  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 35  1  0  0  0  0
  6 30  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 36  1  0  0  0  0
 14 21  2  0  0  0  0
 14 37  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 38  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 18 27  1  0  0  0  0
 19 39  1  0  0  0  0
 20 26  2  0  0  0  0
 20 42  1  0  0  0  0
 21 26  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03367

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VMTJQZUZINLEKC-JOCHJYFZSA-N/SDF?record_type=3d

> <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

$$$$