Mrv1909 12051923402D          

 31 32  0  0  0  0            999 V2000
   -1.1451   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606   -1.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -1.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738   -1.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -2.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -3.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -2.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    1.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    1.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046    0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    2.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    3.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    3.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    2.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -0.6837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511   -1.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -0.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  0  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  1  0  0  0
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 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 15 23  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08229

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])N(CC(O)=O)C(=O)CC([H])(O)C(=O)N(CC1=CC=CC=C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1

> <INCHI_KEY>
JGMMFVVACJREFE-KRWDZBQOSA-N

> <FORMULA>
C20H23N3O5

> <MOLECULAR_WEIGHT>
385.4137

> <EXACT_MASS>
385.163770861

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.25426394785524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[N-amino-3-(dibenzylcarbamoyl)-3-hydroxypropanamido]acetic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.05526760089591646

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.939074228698182

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.752015330607966

> <JCHEM_PKA_STRONGEST_BASIC>
2.997109771913951

> <JCHEM_POLAR_SURFACE_AREA>
124.16999999999999

> <JCHEM_REFRACTIVITY>
103.00360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08229

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[N-(3-dibenzylcarbamoyl-oxiranecarbonyl)-hydrazino]-acetic acid

$$$$