Mrv1909 12091904192D          

 33 33  0  0  0  0            999 V2000
    2.5109    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    2.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    1.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    0.4303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3587    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762    0.3946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    0.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -0.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -0.8968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -0.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -2.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219   -2.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459    0.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -0.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    1.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808    0.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    0.0717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6633    1.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -0.7533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  7  9  1  1  0  0  0
 11  7  1  0  0  0  0
 25  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 17 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 31 26  1  0  0  0  0
 29 26  2  0  0  0  0
 32 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 31 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02146

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC1=NC(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)=NC(NC(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11-/m0/s1

> <INCHI_KEY>
WDLCRTLULMGVMR-QWRGUYRKSA-N

> <FORMULA>
C18H30N8O6S

> <MOLECULAR_WEIGHT>
486.546

> <EXACT_MASS>
486.200901422

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.46809826158017

> <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-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-6.583184291902669

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.5760190985294762

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.907124714779587

> <JCHEM_PKA_STRONGEST_BASIC>
9.311857836221833

> <JCHEM_POLAR_SURFACE_AREA>
221.54999999999998

> <JCHEM_REFRACTIVITY>
124.29629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-{[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02146

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00579

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glutathione S-atrazine

> <SYNONYMS>
Atrazine glutathione conjugate

$$$$