PPX
  Mrv0541 02241214052D          

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   -1.1440   -0.7816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08422

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCCNC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1

> <INCHI_KEY>
GEIDRYBJURDUSW-MOPGFXCFSA-N

> <FORMULA>
C21H27N5O2

> <MOLECULAR_WEIGHT>
381.4714

> <EXACT_MASS>
381.216475133

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8090711790621992

> <JCHEM_AVERAGE_POLARIZABILITY>
41.156932687654546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-{2-[(pyridin-4-yl)amino]ethyl}pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.2873216583333329

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.29488405716065

> <JCHEM_PKA_STRONGEST_BASIC>
8.855548488637437

> <JCHEM_POLAR_SURFACE_AREA>
100.35000000000001

> <JCHEM_REFRACTIVITY>
108.9476

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08422

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE

$$$$