Mrv0541 08281314072D          

 39 40  0  0  0  0            999 V2000
   11.1114   -3.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829   -8.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4541   -8.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829   -7.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4540   -7.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9689   -4.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7759   -4.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1684   -8.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1685   -7.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828   -5.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1685   -9.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6365   -5.3621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1685   -5.4393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829   -9.9766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436   -6.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934   -6.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884   -4.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1685   -6.2643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829  -10.8016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974   -9.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5975  -12.0391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3120  -12.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829  -12.4515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5975  -11.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0265  -12.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3120  -13.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1686  -12.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7410  -12.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4540  -12.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1686  -11.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4555  -12.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396  -12.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1699  -12.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4555  -11.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0251  -12.4515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3106  -12.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0251  -13.2765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961  -12.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106  -11.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 19  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01050

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(NS(=O)(=O)C2=CC=C(NS(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C=C2)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N6O10S3/c1-11-8-16(24-36-11)26-39(34,35)13-4-2-12(3-5-13)25-38(33)37-10-15(19(30)22-9-18(28)29)23-17(27)7-6-14(21)20(31)32/h2-5,8,14-15,25H,6-7,9-10,21H2,1H3,(H,22,30)(H,23,27)(H,24,26)(H,28,29)(H,31,32)/t14-,15-,38?/m0/s1

> <INCHI_KEY>
MWMVGJQLWMXBGZ-JTWSNUQWSA-N

> <FORMULA>
C20H26N6O10S3

> <MOLECULAR_WEIGHT>
606.65

> <EXACT_MASS>
606.087253152

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9351967476356209

> <JCHEM_AVERAGE_POLARIZABILITY>
56.17262304414737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}amino)sulfinyl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-4.643395295969394

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.171964434577433

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.595845879281424

> <JCHEM_PKA_STRONGEST_BASIC>
9.309721614706262

> <JCHEM_POLAR_SURFACE_AREA>
260.12

> <JCHEM_REFRACTIVITY>
138.03759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01050

> <NAME>
Sulfamethoxazole GSH conjugate

$$$$