446411
  -OEChem-10051720263D

 53 54  0     1  0  0  0  0  0999 V2000
    1.4072    0.1573    1.5969 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -3.6963   -0.8786 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -0.2698    2.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709    1.2495    1.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -1.3945    1.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -1.4534   -1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386   -0.4745   -0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -1.2050    0.7995 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2732    0.1564   -0.5049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -0.9223   -0.3701 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6358   -2.3835    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -1.9833   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -3.6536    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -0.7570    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    0.4780   -0.1688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9814    1.9426   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405    3.0352    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671    0.4885    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    2.9244    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    2.9742   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -0.5031   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    1.3458   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -0.1130    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    1.6079   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    0.1491   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    1.0096   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.2908   -2.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    0.0183   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645   -2.4780    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -2.2806   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -1.8008   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -1.9281   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -3.7663    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.5267    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    0.3279    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279    2.0641   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004    2.1455   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721    4.0087   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    0.5077   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    3.7704    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    2.0090    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946    2.9428    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    2.1653   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    2.8905   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902    3.9008   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    1.8294   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -0.7847    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    2.2828   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -0.3214    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -2.0800   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.4316   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171    1.4977   -3.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197    2.1566   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 21  1  0  0  0  0
  6 50  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
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 13 33  1  0  0  0  0
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 16 36  1  0  0  0  0
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 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
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 19 42  1  0  0  0  0
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 22 24  1  0  0  0  0
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 24 26  2  0  0  0  0
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 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04012

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)[C@]1([H])CSCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1

> <INCHI_KEY>
GFEHACHKMVZGNQ-HOTGVXAUSA-N

> <FORMULA>
C18H26N2O5S2

> <MOLECULAR_WEIGHT>
414.539

> <EXACT_MASS>
414.128313332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997639107247753

> <JCHEM_AVERAGE_POLARIZABILITY>
41.180076234545396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-methyl-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}pentanoic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
2.3087396276666663

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.084792122217149

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3746897965390183

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9175628823424775

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
105.2115

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$