447867
  -OEChem-11151916223D

 51 51  0     1  0  0  0  0  0999 V2000
    0.4399    0.1701    0.2725 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -0.8999    1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    2.3033   -1.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -2.0926   -0.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150    3.6879   -0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    5.7989   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720    0.0248   -0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    3.4087    0.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991   -4.9585   -0.6122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874    1.0836    0.6934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9077    0.6400    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077   -1.9053   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110   -2.9355   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -0.8865    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    2.3118   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -0.3377    1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572   -3.9883   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -0.8040    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    4.6812   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    0.1077    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -2.1487    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591   -0.3254    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -2.5818   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -1.6702   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    4.7971   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953   -3.4808   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    1.3650    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    1.4324    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -0.2289    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -0.0665   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -2.4170   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -1.3632   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -3.4288    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225   -2.4187    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531    0.5020    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -1.1415    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503   -4.5119   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969   -3.5093   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    3.3371    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159    4.8228   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    5.4553    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472    1.1583    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -2.8681    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582   -4.4848   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605   -5.6224   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.3894   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -3.6395   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856   -3.6396   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594   -3.7793   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419   -4.1016   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    3.7874   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  1  0  0  0  0
  5 51  1  0  0  0  0
  6 25  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 39  1  0  0  0  0
  9 17  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02943

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])CCCC(=O)N([H])[C@@H](CSCC1=CC=C(OC)C=C1)C(=O)N([H])CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1

> <INCHI_KEY>
OMOPDEZZBQHMGS-AWEZNQCLSA-N

> <FORMULA>
C17H25N3O5S

> <MOLECULAR_WEIGHT>
383.463

> <EXACT_MASS>
383.151491615

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.91563262737185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_LOGP>
-2.6280903102838047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.321777308283377

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.363771363839645

> <JCHEM_PKA_STRONGEST_BASIC>
9.98765938123588

> <JCHEM_POLAR_SURFACE_AREA>
130.75000000000003

> <JCHEM_REFRACTIVITY>
99.061

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$