BIG
  Mrv0541 02241213262D          

 25 27  0  0  0  0            999 V2000
   -4.7954   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    1.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    1.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1056    0.4692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6089    0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.4692    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    0.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -1.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005   -2.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418    0.2202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817   -0.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533    1.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841    0.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  2  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  1  0  0  0
  7  8  1  1  0  0  0
  7 14  1  0  0  0  0
  7 25  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07463

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1

> <INCHI_KEY>
LTSUEVPGSXUJHT-OLZOCXBDSA-N

> <FORMULA>
C16H25N5OS

> <MOLECULAR_WEIGHT>
335.468

> <EXACT_MASS>
335.177981137

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9636221921249353

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73968753562697

> <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-[(butylsulfanyl)methyl]pyrrolidin-3-ol

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.6615997213333351

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.553567060961711

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.468160027299545

> <JCHEM_PKA_STRONGEST_BASIC>
8.37076422716059

> <JCHEM_POLAR_SURFACE_AREA>
91.06

> <JCHEM_REFRACTIVITY>
96.439

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07463

> <DRUG_GROUPS>
experimental

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

$$$$