444104
  -OEChem-11231911313D

 40 39  0     1  0  0  0  0  0999 V2000
    1.2272   -2.8192   -0.0333 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921   -4.1158    0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    0.7353    2.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    0.5420   -1.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -2.5874   -0.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -2.9362   -0.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -0.0128   -2.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0826   -0.6830   -0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    2.6348    0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142    2.4038   -0.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    0.0819    0.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433    0.1324    0.3108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9948    1.8750    0.6617 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -0.1702    0.7399 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3054   -1.6033    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    0.6909   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509    1.1718    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    0.5179    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671    1.4196   -0.1548 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2784    0.1996   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    0.1419   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    0.4633   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286    1.9176   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    0.5079    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.8332    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.7517    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749    1.4107   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -0.2782   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    0.4246    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    2.0971    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.0901   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564    2.1817   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -0.1064    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7439    2.7450    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1784    1.2023    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    0.2265   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575   -0.1434    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -4.1747    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263   -0.8466   -2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404    3.5767    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 21  2  0  0  0  0
  9 23  1  0  0  0  0
  9 40  1  0  0  0  0
 10 23  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 31  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03003

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CS(O)(=O)=O)C(=O)N([H])CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6-/m0/s1

> <INCHI_KEY>
QGWRMTHFAZVWAM-WDSKDSINSA-N

> <FORMULA>
C10H17N3O9S

> <MOLECULAR_WEIGHT>
355.322

> <EXACT_MASS>
355.068549847

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.34093075968034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfoethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-4.96439343100664

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4445582310416707

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1569749645405618

> <JCHEM_PKA_STRONGEST_BASIC>
9.310274309370476

> <JCHEM_POLAR_SURFACE_AREA>
213.19

> <JCHEM_REFRACTIVITY>
71.3263

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

$$$$