185457
  -OEChem-06171818133D

 42 42  0     0  0  0  0  0  0999 V2000
    3.2671    1.9794    0.9535 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   -1.4955   -1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.8401    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155   -0.9121    1.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    1.2361   -1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.3420   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9288    0.8316    0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -3.3156   -0.4090 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -1.5625   -0.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -2.1831   -0.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058   -2.7619   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -3.2115   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -2.4425   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -2.3252    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   -0.7250    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    0.4842    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -1.4298    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    2.3739   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    1.7926   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    2.8615   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.4321    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    3.4073   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    2.9778    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    3.4654   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005    0.0209    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -3.2064    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -3.4620   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -2.7874   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -4.2161   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -4.0618    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506   -1.3107   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244    0.4588    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    0.4921   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -2.6174   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -1.4848    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -1.8864    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.8271   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    2.0381    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    3.7863   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725    3.0160    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    3.8871    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    1.2871   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 19  2  0  0  0  0
  6 25  1  0  0  0  0
  6 42  1  0  0  0  0
  7 25  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 25  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14082

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O6S/c19-11(16-6-12(20)18-8-14(22)23)7-17-13(21)9-25-15(24)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,19)(H,17,21)(H,18,20)(H,22,23)

> <INCHI_KEY>
VDPYMEBVIDZKMD-UHFFFAOYSA-N

> <FORMULA>
C15H17N3O6S

> <MOLECULAR_WEIGHT>
367.38

> <EXACT_MASS>
367.083806453

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.465388607267705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{2-[2-(benzoylsulfanyl)acetamido]acetamido}acetamido)acetic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-1.4178480166666665

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.897627046804242

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6373311855273838

> <JCHEM_PKA_STRONGEST_BASIC>
-4.473121400376109

> <JCHEM_POLAR_SURFACE_AREA>
141.67

> <JCHEM_REFRACTIVITY>
89.02170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{2-[2-(benzoylsulfanyl)acetamido]acetamido}acetamido)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$