Mrv1652306031608412D          

 28 29  0  0  0  0            999 V2000
   -1.7380   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    1.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.8918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421   -0.7221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    0.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    1.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836   -3.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -3.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -2.5687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 19 12  2  0  0  0  0
 19 16  1  4  0  0  0
 20 15  1  0  0  0  0
 21 18  1  4  0  0  0
 21 20  2  0  0  0  0
 22  5  1  0  0  0  0
 22  6  1  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24 11  2  0  0  0  0
 25 12  1  0  0  0  0
 26 23  2  0  0  0  0
 27 23  2  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044926

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)C1=CC(N=C(C)O)=C(C=C1)N=NC1=C(C=C(S1)N(=O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O4S/c1-5-22(6-2)13-7-8-15(16(9-13)19-12(4)25)20-21-18-14(11(3)24)10-17(28-18)23(26)27/h7-10H,5-6H2,1-4H3,(H,19,25)

> <INCHI_KEY>
RFZHYTGMDJEVDL-UHFFFAOYSA-N

> <FORMULA>
C18H21N5O4S

> <MOLECULAR_WEIGHT>
403.46

> <EXACT_MASS>
403.13142535

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.27531184136797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[2-(3-acetyl-5-nitrothiophen-2-yl)diazen-1-yl]-5-(diethylamino)phenyl}ethanimidic acid

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.575809159848986

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.462310358984233

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.654677274076452

> <JCHEM_PKA_STRONGEST_BASIC>
3.309586524248346

> <JCHEM_POLAR_SURFACE_AREA>
123.44

> <JCHEM_REFRACTIVITY>
113.074

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[2-(3-acetyl-5-nitrothiophen-2-yl)diazen-1-yl]-5-(diethylamino)phenyl}ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-[2-(3-acetyl-5-nitrothiophen-2-ylazo)-5-diethylaminophenyl]acetamide

> <CAS>
167940-11-6

$$$$