46937099
  -OEChem-10051721103D

 41 40  0     1  0  0  0  0  0999 V2000
   -2.6179    1.3665   -1.0986 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -2.0183   -1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373   -2.4558    0.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5113   -0.6532    0.8863 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    1.0985    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    0.4706   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    1.5009   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803    0.0991    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265    2.1711    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229   -0.5057   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    2.6872   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827   -0.8772    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6035   -1.4230   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861    0.7481    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -0.4636   -0.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6252   -1.7452   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    0.3881    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    1.9823    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    1.1750   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -0.4253   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    0.6059   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    2.1915   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    0.9934    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -0.6151    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    1.4808    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    3.0278    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001    0.2069   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515   -1.4022   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117    3.2330    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    3.3981   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2260   -1.6231    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    0.0078    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118   -0.6854   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750   -1.6718    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844   -2.3298   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173    0.4883    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    1.5700    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173   -0.3202   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0926    0.1834    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232   -1.4086    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -2.8425   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 41  1  0  0  0  0
  3 16  2  0  0  0  0
  4 15  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  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
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07849

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CSCCCCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m0/s1

> <INCHI_KEY>
NYQGIUKEPYHDNY-NSHDSACASA-N

> <FORMULA>
C12H25NO2S

> <MOLECULAR_WEIGHT>
247.397

> <EXACT_MASS>
247.160599739

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007123192495266828

> <JCHEM_AVERAGE_POLARIZABILITY>
30.629397008730336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-(nonylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.0384411575510633

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5105572613764866

> <JCHEM_PKA_STRONGEST_BASIC>
9.142244542297542

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
69.8024

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$