TI1
  Mrv0541 02231216192D          

 29 29  0  0  0  0            999 V2000
   -1.8422    1.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144    0.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0061   -0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -0.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031    0.9107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    0.8161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1082    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -0.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -0.0356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5999   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -1.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -0.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 28  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 29  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02597

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)[C@@]([H])(S)CCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1

> <INCHI_KEY>
GOIYKVXXGCPHQU-BPUTZDHNSA-N

> <FORMULA>
C19H28N2O4S

> <MOLECULAR_WEIGHT>
380.502

> <EXACT_MASS>
380.176978084

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0041040305872306

> <JCHEM_AVERAGE_POLARIZABILITY>
41.189033038393575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-3-phenyl-2-[(2S)-2-sulfanylheptanamido]propanamido]propanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.0115007123333326

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.319279329140812

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8254248584967767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.434922828740579

> <JCHEM_POLAR_SURFACE_AREA>
95.50000000000001

> <JCHEM_REFRACTIVITY>
102.50760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02597

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03060

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala

$$$$