TR1
  Mrv0541 02241214132D          

 34 35  0  0  0  0            999 V2000
    1.2106   -0.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    0.2906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2184   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974   -0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -2.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974   -2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119   -2.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    1.5281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    1.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -0.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    0.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7907    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    0.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2 33  1  1  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 25 34  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08643

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CS)(NCC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)NCC(=O)N[C@@]([H])(C(C)C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1

> <INCHI_KEY>
QFAWBPLETHINFK-UNMCSNQZSA-N

> <FORMULA>
C24H31N3O4S

> <MOLECULAR_WEIGHT>
457.586

> <EXACT_MASS>
457.203527185

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6831957864612961

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35909792667228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-2-{2-[(2R)-2-[({[1,1'-biphenyl]-4-yl}methyl)amino]-3-sulfanylpropanamido]acetamido}-3-methylbutanoate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.665706568

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.217588967173937

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.96533613888644

> <JCHEM_PKA_STRONGEST_BASIC>
7.335951948041789

> <JCHEM_POLAR_SURFACE_AREA>
96.53000000000002

> <JCHEM_REFRACTIVITY>
126.61259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08643

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER

$$$$