Mrv1909 12201918472D          

 31 32  0  0  0  0            999 V2000
   -1.9285    0.3600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -0.8699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645   -1.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061   -0.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -1.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -0.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757   -0.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    0.9766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    0.3996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -0.4245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6735   -0.4245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8889   -0.6794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5380    0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535    1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064   -0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -1.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    0.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -0.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
 16  9  1  6  0  0  0
  9 21  1  0  0  0  0
  9 29  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  1  0  0  0  0
 11 25  2  0  0  0  0
 12 25  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 16  1  0  0  0  0
 15 27  1  1  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03437

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=CS1)C(=N\OC)\C(=O)N([H])[C@H](C=O)[C@@]1([H])SC(C)(C)[C@@H](N1[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O5S2/c1-14(2)9(12(22)23)18-11(26-14)6(4-20)16-10(21)8(19-24-3)7-5-25-13(15)17-7/h4-6,9,11,18H,1-3H3,(H2,15,17)(H,16,21)(H,22,23)/b19-8-/t6-,9+,11-/m1/s1

> <INCHI_KEY>
YVNKGXXVZIQNIV-RKMXGKDGSA-N

> <FORMULA>
C14H19N5O5S2

> <MOLECULAR_WEIGHT>
401.461

> <EXACT_MASS>
401.082760123

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.15467976564889108

> <JCHEM_AVERAGE_POLARIZABILITY>
38.87574090906214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-2-[(1R)-1-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-2.218989283005386

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.363621800951647

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.781310167374653

> <JCHEM_PKA_STRONGEST_BASIC>
7.737139847197627

> <JCHEM_POLAR_SURFACE_AREA>
156.00000000000003

> <JCHEM_REFRACTIVITY>
94.8844

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03437

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02521

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,4S)-2-[(1R)-1-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

$$$$