740
  Mrv0541 02241213172D          

 32 36  0  0  0  0            999 V2000
   -3.1901   -1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -0.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    0.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    2.4968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467    1.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757    1.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293    1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    0.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    0.1839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -0.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971   -1.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6110   -1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590   -2.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8 21  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  1  0  0  0  0
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 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 27 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07220

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(CC1=CC=C(C=C1)N1CCCCC1)NC1=NNC2=C1C=C(C=C2)N1CCCS1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)

> <INCHI_KEY>
ZXYIRNXOAJYLCU-UHFFFAOYSA-N

> <FORMULA>
C23H27N5O3S

> <MOLECULAR_WEIGHT>
453.557

> <EXACT_MASS>
453.183460445

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02626370722697043

> <JCHEM_AVERAGE_POLARIZABILITY>
48.93456161931353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(piperidin-1-yl)phenyl]acetamide

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.5586646570000005

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.575529571886117

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.242666479781999

> <JCHEM_PKA_STRONGEST_BASIC>
5.431883687214502

> <JCHEM_POLAR_SURFACE_AREA>
98.39999999999999

> <JCHEM_REFRACTIVITY>
127.14219999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07220

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE

$$$$