115260
  -OEChem-02072018323D

 40 39  0     1  0  0  0  0  0999 V2000
    1.7210    2.3419    0.2774 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -0.4083   -2.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269   -1.3630    0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189    0.1776    2.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8102    1.3380    0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.7351    0.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -0.8105    1.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -0.2854   -0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -0.8663   -0.7350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2203   -0.9858   -0.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -0.1436   -0.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7978   -0.6666   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -0.5313   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891   -0.8658    0.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2850   -0.4069   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    1.3187   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.8655   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724    0.3299    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.4665   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    3.9270   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520   -0.5027    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -0.6724   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9479    0.2308   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -1.5145   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    0.3614    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -1.4068    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734   -1.7709    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.2715    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    1.3911   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359    1.7618   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -0.4487   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240   -0.1744   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1487   -1.7909   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -1.8081   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633   -2.3144    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    4.2100   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    3.8731   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    4.6983    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    0.9590    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380    1.3427    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04701

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1

> <INCHI_KEY>
QTQDDTSVRVWHMO-BQBZGAKWSA-N

> <FORMULA>
C11H19N3O6S

> <MOLECULAR_WEIGHT>
321.35

> <EXACT_MASS>
321.099456045

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.004223960112616

> <JCHEM_AVERAGE_POLARIZABILITY>
31.246856718688115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(methylsulfanyl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-4.482684919353734

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8052546574364174

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8149703286110692

> <JCHEM_PKA_STRONGEST_BASIC>
9.3114248383471

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
73.7659

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-threoninol

> <JCHEM_VEBER_RULE>
0

$$$$