DF9
  Mrv0541 02241213332D          

 28 31  0  0  0  0            999 V2000
    0.9550    4.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    3.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    3.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    1.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    3.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    0.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -0.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7160   -0.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -0.5671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3822   -1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -1.8726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -2.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   -3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -3.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -0.7764    0.0000 H   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
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  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  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 17  1  0  0  0  0
 14 27  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 28  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07649

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CN(CC2=CNC3=C2N=CN=C3N)C[C@]1([H])CSCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1

> <INCHI_KEY>
DIGGNILBPCEZIV-CVEARBPZSA-N

> <FORMULA>
C19H23N5OS

> <MOLECULAR_WEIGHT>
369.484

> <EXACT_MASS>
369.162331073

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9647901034967692

> <JCHEM_AVERAGE_POLARIZABILITY>
40.50873595524172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
2.0621738240000003

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.553552890166998

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.46815871776077

> <JCHEM_PKA_STRONGEST_BASIC>
8.383927089408948

> <JCHEM_POLAR_SURFACE_AREA>
91.06

> <JCHEM_REFRACTIVITY>
107.17800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07649

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol

$$$$