Mrv0541 02231219312D          

 21 23  0  0  0  0            999 V2000
   22.3696   -9.9362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.1133  -12.0483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.8323  -10.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6573  -12.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1756   -9.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7057  -12.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1661  -12.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4186  -10.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6182  -12.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6182  -10.5594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4198  -11.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8323  -12.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8186   -9.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4186  -11.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3326  -11.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1661  -10.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9036  -11.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5947  -11.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1133  -10.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9036  -10.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3326  -10.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  2  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002377

> <DATABASE_NAME>
bmdb

> <SMILES>
CSC1=C(SC2=C1N=C1C(=O)N=C(N)NC1=N2)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N5O3S2/c1-20-7-4-10(21-6(7)3(18)2-17)14-8-5(13-4)9(19)16-11(12)15-8/h3,17-18H,2H2,1H3,(H3,12,14,15,16,19)

> <INCHI_KEY>
RPUOVNROVSNPBD-UHFFFAOYSA-N

> <FORMULA>
C11H11N5O3S2

> <MOLECULAR_WEIGHT>
325.367

> <EXACT_MASS>
325.030330623

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
31.25276121688511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-7-(1,2-dihydroxyethyl)-6-(methylsulfanyl)-1H,4H-thieno[3,2-g]pteridin-4-one

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.5519444626666672

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.854046499490654

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.608169352487551

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3420399853388658

> <JCHEM_POLAR_SURFACE_AREA>
133.72

> <JCHEM_REFRACTIVITY>
79.6251

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-7-(1,2-dihydroxyethyl)-6-(methylsulfanyl)-1H-thieno[3,2-g]pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002377

> <GENERIC_NAME>
Urothion

> <SYNONYMS>
(R)-(8CI)-2-amino-7-(1,2-dihydroxyethyl)-6-(methylthio)-thieno[3,2-g]pteridin-4(1H)-one; Urothion; Urothione

$$$$