Mrv0541 05041407272D          

 37 38  0  0  1  0            999 V2000
    9.6144   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8756   -0.8570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907   -1.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207   -0.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5702   -1.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263   -2.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   -0.0724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7578    0.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2502   -1.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693    0.5130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  1  0  0  0
 17  9  1  0  0  0  0
 14 18  1  6  0  0  0
 19 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 14  1  0  0  0  0
  9 21  1  1  0  0  0
 13 22  1  6  0  0  0
 22 15  2  0  0  0  0
 23 14  1  0  0  0  0
 23 16  1  0  0  0  0
 15 24  1  4  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28 18  1  0  0  0  0
 29 19  2  0  0  0  0
 30  3  1  0  0  0  0
 30 10  1  0  0  0  0
 31  4  1  0  0  0  0
 31 11  1  0  0  0  0
 32  8  1  0  0  0  0
 32 19  1  0  0  0  0
 33 16  1  0  0  0  0
 33 20  1  0  0  0  0
  9 34  1  1  0  0  0
 13 35  1  6  0  0  0
 14 36  1  1  0  0  0
 16 37  1  6  0  0  0
M  CHG  2  24  -1  26  -1
M  END
> <DATABASE_ID>
DB02443

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(COC(=O)[C@@]([H])(N=C([O-])C1=C(OC)C=CC=C1OC)[C@]1([H])N[C@@]([H])(C(O)=O)C(C)(C)S1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N3O9S/c1-20(2)14(18(27)28)23-16(33-20)13(19(29)32-8-9(21)17(25)26)22-15(24)12-10(30-3)6-5-7-11(12)31-4/h5-7,9,13-14,16,23H,8,21H2,1-4H3,(H,22,24)(H,25,26)(H,27,28)/p-2/t9-,13-,14-,16+/m0/s1

> <INCHI_KEY>
GFYFFUGNPVBDAK-ZHBCMPEGSA-L

> <FORMULA>
C20H25N3O9S

> <MOLECULAR_WEIGHT>
483.492

> <EXACT_MASS>
483.131150103

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07413219331144967

> <JCHEM_AVERAGE_POLARIZABILITY>
46.2766379522787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{[(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-{[(2,6-dimethoxyphenyl)(oxido)methylidene]amino}acetyl]oxy}propanoate

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-3.8535487273663467

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.413006456347646

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0156023527938614

> <JCHEM_PKA_STRONGEST_BASIC>
8.74533043380195

> <JCHEM_POLAR_SURFACE_AREA>
195.65999999999994

> <JCHEM_REFRACTIVITY>
136.93849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02443

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02130

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methicillin Acyl-Serine

$$$$