891
  Mrv1909 12222217242D          

 32 34  0  0  0  0            999 V2000
    2.4751    0.5404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    3.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    4.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    5.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    5.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    6.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    5.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    5.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    5.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    6.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  0  0  0  0
 26 22  1  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 30 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03574

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(=O)C1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O10S/c1-21(27)9-2-5-11(6-3-9)32(28,29)20-12-7-4-10(8-19-12)30-18-15(24)13(22)14(23)16(31-18)17(25)26/h2-8,13-16,18,21-24H,1H3,(H,19,20)(H,25,26)

> <INCHI_KEY>
SMMSFAJZMQEKPN-UHFFFAOYSA-N

> <FORMULA>
C18H21N3O10S

> <MOLECULAR_WEIGHT>
471.44

> <EXACT_MASS>
471.094765062

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3625909285572615

> <JCHEM_AVERAGE_POLARIZABILITY>
44.479539497397646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({6-[4-(methylnitroso)benzenesulfonamido]pyridin-3-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
-6.515926239850654

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.2424705707701325

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8979019326151576

> <JCHEM_PKA_STRONGEST_BASIC>
4.629852689535753

> <JCHEM_POLAR_SURFACE_AREA>
216.04999999999995

> <JCHEM_REFRACTIVITY>
115.51029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03574

> <NAME>
N4-acetyl-5'-hydroxysulfapyridine-O-glucuronide

$$$$