Mrv1909 04112318322D          

 41 44  0  0  0  0            999 V2000
    7.6725  -10.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725  -11.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870  -11.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1015  -11.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1015  -10.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870  -10.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8269  -10.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5371  -10.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2515  -10.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2515   -9.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5413   -8.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8269   -9.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1082   -8.9835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9773  -10.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6794  -10.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3803  -10.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6793   -9.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3805  -11.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0951  -11.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8095  -11.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8093  -10.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0947  -10.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946   -9.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5237  -11.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2381  -12.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9362  -11.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1112  -12.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5412   -8.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409   -7.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2554   -6.9342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8264   -6.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409   -5.6967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8264   -6.1092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2554   -6.1092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1120   -7.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409   -4.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120   -5.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9698   -5.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6843   -6.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9698   -7.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9698   -8.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 40  1  1  0  0  0
 31 35  1  0  0  0  0
 32 36  1  1  0  0  0
 33 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  1  6  0  0  0
 34 32  1  0  0  0  0
 30 34  1  0  0  0  0
 34 38  1  6  0  0  0
 40 39  1  0  0  0  0
 40 41  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03661

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC(OC2C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2C(O)=O)=C(Cl)C(=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24Cl2N2O10S/c1-41(38,39)12-5-6-13(15(27)10-12)25(35)30-11-8-14(16-4-2-3-7-29-16)19(28)17(9-11)40-24-18(26(36)37)20(31)21(32)22(33)23(24)34/h2-10,18,20-24,31-34H,1H3,(H,30,35)(H,36,37)/t18-,20-,21+,22-,23?,24?/m1/s1

> <INCHI_KEY>
FKDQLFMXADIBBL-GTIWNGPBSA-N

> <FORMULA>
C26H24Cl2N2O10S

> <MOLECULAR_WEIGHT>
627.44

> <EXACT_MASS>
626.0528716

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987817482085446

> <JCHEM_AVERAGE_POLARIZABILITY>
59.47525124210445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5S,6R)-2-[2-chloro-5-(2-chloro-4-methanesulfonylbenzamido)-3-(pyridin-2-yl)phenoxy]-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid

> <JCHEM_LOGP>
0.1266987233800434

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.534832770374978

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3123587127061125

> <JCHEM_PKA_STRONGEST_BASIC>
3.914693581610821

> <JCHEM_POLAR_SURFACE_AREA>
203.57999999999998

> <JCHEM_REFRACTIVITY>
146.66730000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03661

> <NAME>
Vismodegib M4 metabolite

$$$$