10045387
  -OEChem-12022216363D

 54 54  0     1  0  0  0  0  0999 V2000
    0.4994    0.2849   -1.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241   -0.0284   -1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -2.1052   -3.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    1.8994   -0.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -2.0161    1.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    4.2529   -1.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -0.7251   -0.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -1.9641   -0.7888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -2.9307    0.8269 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878    0.4133    1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416    0.0526    2.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    0.4686    0.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3991   -2.1073   -0.8676 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2487   -1.3538    2.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    1.0774    2.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -0.7193   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -1.7444    0.2552 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9009    0.8538   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -0.4859    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -2.8385   -2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -1.9299    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    0.7827    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886    1.2459    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240    1.4586   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    2.4179    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    2.6304   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    3.1101   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    1.3812    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -0.3143    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    0.1197    3.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    1.2923    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -2.7019   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -1.6184    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -1.6486    3.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -2.0893    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -1.4238    2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    0.9109    3.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    1.0074    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    2.0981    2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -1.6792   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -1.8108   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -0.5533    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860   -0.4120    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -2.9502   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -3.8307   -2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -3.7694    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -3.0174    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    0.7228    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571    1.0912   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    0.2687   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -2.6100   -4.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9808    4.5987   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 18  1  0  0  0  0
  2 50  1  0  0  0  0
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  4 18  2  0  0  0  0
  5 21  2  0  0  0  0
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  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
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  8 41  1  0  0  0  0
  9 17  1  0  0  0  0
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  9 47  1  0  0  0  0
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 26 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17300

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H27N3O6/c1-10(2)7-14(18(26)27)20-17(25)15(9-22)21-16(24)13(19)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,22-23H,7-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,26,27)/t13-,14-,15-/m0/s1

> <INCHI_KEY>
MQGGXGKQSVEQHR-KKUMJFAQSA-N

> <FORMULA>
C18H27N3O6

> <MOLECULAR_WEIGHT>
381.429

> <EXACT_MASS>
381.189985601

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.16019219731034673

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41386424264211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-2.3573452180589975

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.510206697696901

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.629231774033732

> <JCHEM_PKA_STRONGEST_BASIC>
7.727001932315349

> <JCHEM_POLAR_SURFACE_AREA>
161.98

> <JCHEM_REFRACTIVITY>
96.9093

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$