Mrv1652306031607192D          

 27 29  0  0  0  0            999 V2000
   -4.2551    2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020    5.8434    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
   -3.1511    3.8326    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
   -2.8961    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    4.4457    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    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    2.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    4.2742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    3.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    3.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    4.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    2.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    3.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482    2.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540    5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18 10  2  0  0  0  0
 18 13  1  0  0  0  0
 19 13  1  4  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
 21  6  1  0  0  0  0
 21  8  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 25  1  1  0  0  0  0
 25  9  1  0  0  0  0
 26  2  1  0  0  0  0
 26 10  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 27 23  2  0  0  0  0
 27 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043830

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(OC)=NC(N=C(O)NS(=O)(=O)C2=C(Cl)N=C3C=CC=CN23)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)

> <INCHI_KEY>
NAGRVUXEKKZNHT-UHFFFAOYSA-N

> <FORMULA>
C14H13ClN6O5S

> <MOLECULAR_WEIGHT>
412.81

> <EXACT_MASS>
412.0356664

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
36.86105358013698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-({2-chloroimidazo[1,2-a]pyridin-3-yl}sulfonyl)-N'-(4,6-dimethoxypyrimidin-2-yl)carbamimidic acid

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.627175684461178

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.604370468627156

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6988254380833991

> <JCHEM_PKA_STRONGEST_BASIC>
1.6272129801707922

> <JCHEM_POLAR_SURFACE_AREA>
140.29999999999998

> <JCHEM_REFRACTIVITY>
98.83019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-chloroimidazo[1,2-a]pyridin-3-ylsulfonyl}-N'-(4,6-dimethoxypyrimidin-2-yl)carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Imazosulfuron

> <CAS>
122548-33-8

$$$$