Mrv0541 02231217152D          

 20 22  0  0  1  0            999 V2000
   -1.1495   -5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -4.5353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   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
    2.6378   -1.5229    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  6 11  1  1  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 11 20  4  0  0  0  0
 14 20  4  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB03881

> <DATABASE_NAME>
drugbank

> <SMILES>
CSC[C@@H]1[NH2+][C@H]([C@H](O)[C@H]1O)c1cnc2c1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,16-18H,3H2,1H3,(H,14,15,19)/p+1/t6-,8-,10-,11-/m0/s1

> <INCHI_KEY>
InChIKey=SFMVQWXGRIIFDH-SEZOGAINSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.167746832547113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
296.094311088

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C12H16N4O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S)-3,4-dihydroxy-2-[(methylsulfanyl)methyl]-5-{4-oxopyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-1-ium

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-2.2815904878588182

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MASS>
296.345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.119203197014478

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.856999673184282

> <JCHEM_PKA_STRONGEST_BASIC>
8.555085126699128

> <JCHEM_POLAR_SURFACE_AREA>
115.71

> <JCHEM_REFRACTIVITY>
83.7598

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MT-immucillin-H

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03881

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MT-Immucillin-H

$$$$