5287408
  -OEChem-10051720033D

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    0.3855    1.2831   -2.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    2.9467   -0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    2.3282    0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362    0.4199   -0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   -0.5608   -0.8481 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204    0.1869    1.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    1.3997    0.5041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7494    1.9221   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9922    0.5058   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    0.6532   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    1.6192   -0.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1374    1.4385    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -0.2206    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153   -0.8789    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222   -2.1168   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3602   -2.5330   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -2.7662    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -2.2585    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -1.0871   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -2.8289   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -4.2616   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0353   -4.5660    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8036    1.0427    3.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5486   -0.4732    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02855

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(CC(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(O)=O)[C@@]([H])(C)CC)C(=O)NCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1

> <INCHI_KEY>
UDNIFTKCMDIXFC-ABHRYQDASA-N

> <FORMULA>
C18H31N3O6

> <MOLECULAR_WEIGHT>
385.4552

> <EXACT_MASS>
385.221285739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992757994222715

> <JCHEM_AVERAGE_POLARIZABILITY>
40.27561511192776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S,3S)-2-[(3S)-3-hydroxy-3-(propylcarbamoyl)propanamido]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.28588615700000075

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.500301624572952

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.862499534001838

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3053567838330005

> <JCHEM_POLAR_SURFACE_AREA>
136.04

> <JCHEM_REFRACTIVITY>
96.74719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$