22034929
  -OEChem-09041912193D

 13 12  0     1  0  0  0  0  0999 V2000
   -1.3987   -0.0291    0.4767 S   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7972   -0.8258   -0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    1.4323    0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    0.7488   -0.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -1.5909    0.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -0.3007    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    0.5653   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046   -0.1410   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    0.2296    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    1.5248   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972   -1.8592    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -2.3260    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666   -0.3941   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02767

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XRYLFPHAJMJQMC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CNC(=N)S(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2O2S/c1-4-2(3)7(5)6/h1H3,(H2,3,4)(H,5,6)

> <INCHI_KEY>
XRYLFPHAJMJQMC-UHFFFAOYSA-N

> <FORMULA>
C2H6N2O2S

> <MOLECULAR_WEIGHT>
122.14

> <EXACT_MASS>
122.014998615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.56062975433204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(N-methylcarbamimidoyl)sulfinic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-0.5573743589740436

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3580825494631252

> <JCHEM_PKA_STRONGEST_BASIC>
11.458489457401438

> <JCHEM_POLAR_SURFACE_AREA>
73.18

> <JCHEM_REFRACTIVITY>
36.174600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-6-oxa-2,4-diazabicyclo[3.1.0]hex-2-ene-3-thiol

> <JCHEM_VEBER_RULE>
0

$$$$