11393519
  -OEChem-10051721033D

 48 50  0     1  0  0  0  0  0999 V2000
    4.4661   -0.1353   -0.5504 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    2.9708   -1.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    0.3392    0.2354 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1992    0.9610    1.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -1.8517   -0.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852   -1.6887   -1.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    0.0419   -0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    1.1148   -0.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1413    2.3425   -0.3369 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4429    0.0746    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    1.7981    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    1.3821   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   -0.3542    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -0.0327    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -0.7474    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055    0.5353   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    1.0126    1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588   -0.1068    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2226   -0.4941   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004   -1.6950    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509   -0.5895   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538   -2.2451   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2901   -2.6324    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    0.7770   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    3.0760    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -0.9491    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.2301    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    2.1489   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    2.1429    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.7523    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    2.1438   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391   -1.4377    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -0.0797    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    3.7198   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    0.9191    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970    1.3760   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    1.7908    2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261    1.6130    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   -0.8420   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1797    0.0093   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0398   -1.3479    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883   -2.2642    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -3.1258   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633   -3.0208   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261   -2.1183    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857   -3.4831    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8312    0.8638    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4805   -0.3382   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 34  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  2  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7 21  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07463

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LTSUEVPGSXUJHT-OLZOCXBDSA-N/SDF?record_type=3d

> <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

$$$$