448249
  -OEChem-10051719573D

 52 53  0     1  0  0  0  0  0999 V2000
    0.9443    3.7646    1.7025 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141    1.3715    1.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    1.7760   -0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -1.0552   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9200    0.4761   -0.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    0.6496    1.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    0.3808   -0.1871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -0.1859    0.5930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2214   -1.5139    1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589    0.6022    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    2.3183    0.8553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2238   -2.5213    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    1.5751    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    2.7932   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726    1.0420   -0.2410 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7260    1.7067   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -3.4043   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -2.5691    1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    2.3454   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914    1.5694    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.8414   -1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -4.3351   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -3.5000    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414    0.1471   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -4.3830   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.5672   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -0.1609   -1.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5634   -0.2979   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -0.3701   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -1.9546    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593   -1.3522    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    0.6039    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    1.6838    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    3.1703   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    3.6395    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -0.2676   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827    1.2517    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -3.3748   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -1.8863    2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    3.0148   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321    2.8696   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705    2.1625   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939    2.2353    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    0.9381   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -5.0220   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861   -3.5365    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    3.0718    2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -5.1072   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171    0.4598    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062   -0.8344   -2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2784   -1.0786   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0161   -1.6011   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02558

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O4S/c1-14(21(26)27)22-19(24)17(12-15-8-4-2-5-9-15)23-20(25)18(28)13-16-10-6-3-7-11-16/h2-11,14,17-18,28H,12-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t14-,17-,18+/m0/s1

> <INCHI_KEY>
CNILVMARPONFBX-JCGIZDLHSA-N

> <FORMULA>
C21H24N2O4S

> <MOLECULAR_WEIGHT>
400.491

> <EXACT_MASS>
400.145677956

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0045154797596882

> <JCHEM_AVERAGE_POLARIZABILITY>
41.50726741824093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.8115986899999994

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.28002762244831

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8493591216255574

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9160011537974886

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
108.7996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$