23644529
  -OEChem-10051720393D

 26 25  0     1  0  0  0  0  0999 V2000
   -0.0330   -0.8799   -0.8976 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166   -1.2299    0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.5932    0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -0.1537    0.5270 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    0.6025    0.3078 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3467    0.2974   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    0.2813   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -0.4376   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -0.6187    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    0.5454    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    1.0548    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    1.2147   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -0.1451   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.7578    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.0594   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -1.2223    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -0.9270   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -0.3209    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -1.3666    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    1.3226   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    1.0387    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    1.8579    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.4434   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2863   -0.5934   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    0.5216    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -1.9877    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04648

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCCSC[C@H](N)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/t6-/m1/s1

> <INCHI_KEY>
RYOVYWMBACBGOD-ZCFIWIBFSA-N

> <FORMULA>
C6H16N2OS

> <MOLECULAR_WEIGHT>
164.269

> <EXACT_MASS>
164.098333834

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9949869161161604

> <JCHEM_AVERAGE_POLARIZABILITY>
19.219286212913037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(3-aminopropyl)sulfanyl]propan-1-ol

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-1.3042267073333333

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.100487865027512

> <JCHEM_PKA_STRONGEST_BASIC>
10.252076693177587

> <JCHEM_POLAR_SURFACE_AREA>
72.27

> <JCHEM_REFRACTIVITY>
45.8716

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$