Mrv0541 05061307132D          

 19 22  0  0  0  0            999 V2000
    5.5398    1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090    2.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142    0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751    2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654    0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    0.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    2.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    1.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    3.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    1.0337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027780

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1CSC2=NC=C3C(=NC4=CC=CC=C34)N12

> <INCHI_IDENTIFIER>
InChI=1S/C13H9N3O2S/c17-12(18)10-6-19-13-14-5-8-7-3-1-2-4-9(7)15-11(8)16(10)13/h1-5,10H,6H2,(H,17,18)

> <INCHI_KEY>
CVIDYHVNYYVOGW-UHFFFAOYSA-N

> <FORMULA>
C13H9N3O2S

> <MOLECULAR_WEIGHT>
271.294

> <EXACT_MASS>
271.041547237

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.7869121329069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10,12,14-hexaene-3-carboxylic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
2.193642820999999

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.787072229835858

> <JCHEM_PKA_STRONGEST_BASIC>
1.8056030635467482

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
70.4074

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10,12,14-hexaene-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cabbage identification factor 1

$$$$