17754079
  -OEChem-10051719523D

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M  CHG  2   8  -1  12   1
M  END
> <DATABASE_ID>
DB02276

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)[C@]([H])(CCCC)OP(O)(O)=O)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/t15-,16-/m0/s1

> <INCHI_KEY>
HARXAJAHMRMERT-HOTGVXAUSA-N

> <FORMULA>
C18H28N3O8P

> <MOLECULAR_WEIGHT>
445.404

> <EXACT_MASS>
445.161401399

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8755959722243611

> <JCHEM_AVERAGE_POLARIZABILITY>
43.67673670671687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(1S)-1-{[(1S)-3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}pentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
2.9081414216666666

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.453616512471728

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4196011715714292

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4468701491076805

> <JCHEM_POLAR_SURFACE_AREA>
168.1

> <JCHEM_REFRACTIVITY>
109.00749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$