Mrv1652309092217182D
8 7 0 0 0 0 999 V2000
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
M END
> <DATABASE_ID>
NP0286643
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CS\C=C\C(O)=NC
> <INCHI_IDENTIFIER>
InChI=1S/C5H9NOS/c1-6-5(7)3-4-8-2/h3-4H,1-2H3,(H,6,7)/b4-3+
> <INCHI_KEY>
VRYCXSSOSLPIDH-ONEGZZNKSA-N
> <FORMULA>
C5H9NOS
> <MOLECULAR_WEIGHT>
131.19
> <EXACT_MASS>
131.040485088
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
14.041445166925143
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-N-methyl-3-(methylsulfanyl)prop-2-enimidic acid
> <JCHEM_LOGP>
0.036418575899198745
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.194494365492447
> <JCHEM_PKA_STRONGEST_BASIC>
7.305615603496223
> <JCHEM_POLAR_SURFACE_AREA>
32.59
> <JCHEM_REFRACTIVITY>
37.3811
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-methyl-3-(methylsulfanyl)prop-2-enimidic acid
> <JCHEM_VEBER_RULE>
1
$$$$