Mrv0541 05061310332D          

 18 19  0  0  0  0            999 V2000
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 12 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038635

> <DATABASE_NAME>
hmdb

> <SMILES>
CON1C=C(CN=C(SC)SC)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2OS2/c1-16-15-9-10(8-14-13(17-2)18-3)11-6-4-5-7-12(11)15/h4-7,9H,8H2,1-3H3

> <INCHI_KEY>
GQIAOJZSWXEICD-UHFFFAOYSA-N

> <FORMULA>
C13H16N2OS2

> <MOLECULAR_WEIGHT>
280.409

> <EXACT_MASS>
280.070404524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.69488595256899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[bis(methylsulfanyl)methylidene][(1-methoxy-1H-indol-3-yl)methyl]amine

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.8163268589999997

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8105825972403817

> <JCHEM_POLAR_SURFACE_AREA>
26.52

> <JCHEM_REFRACTIVITY>
81.9383

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[bis(methylsulfanyl)methylidene][(1-methoxyindol-3-yl)methyl]amine

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0038635

> <GENERIC_NAME>
Methoxybrassenin A

$$$$