TDI
  Mrv0541 02241214122D          

 22 24  0  0  0  0            999 V2000
    3.1026   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880    1.4676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    1.0261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5085    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    0.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -1.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -2.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -1.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    0.2191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2542   -0.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197    1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    0.5866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08606

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CN(CC2=CNC3=C(N)N=CN=C23)C[C@]1([H])CSC

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1

> <INCHI_KEY>
NTHMDFGHOCNNOE-ZJUUUORDSA-N

> <FORMULA>
C13H19N5OS

> <MOLECULAR_WEIGHT>
293.388

> <EXACT_MASS>
293.131030945

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9681580352149424

> <JCHEM_AVERAGE_POLARIZABILITY>
31.33782627991603

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

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.441478671000001

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.55358120970256

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.468161850566293

> <JCHEM_PKA_STRONGEST_BASIC>
8.42486184286236

> <JCHEM_POLAR_SURFACE_AREA>
91.06

> <JCHEM_REFRACTIVITY>
82.51620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08606

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL

$$$$