444224
  -OEChem-10051721013D

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M  END
> <DATABASE_ID>
DB07400

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CC1=CC=CC=C1)(NC(=O)OCC)C(=O)N1CCC[C@@]1([H])C(=O)NNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/t17-,18+/m1/s1

> <INCHI_KEY>
AEHSFPPTWRQOFS-MSOLQXFVSA-N

> <FORMULA>
C21H33N5O4

> <MOLECULAR_WEIGHT>
419.5178

> <EXACT_MASS>
419.253254569

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0008458718989124

> <JCHEM_AVERAGE_POLARIZABILITY>
46.08251393856873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-[(2R)-1-[(2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.5093036873333334

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.474776456993206

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.274816024110745

> <JCHEM_PKA_STRONGEST_BASIC>
10.198391237278926

> <JCHEM_POLAR_SURFACE_AREA>
125.79

> <JCHEM_REFRACTIVITY>
124.01239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$