23653507
  -OEChem-10051720513D

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    1.6671   -1.9853    2.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1654    0.2516    3.5476 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000    1.4910    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4312    0.3680   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    1.7720    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.4576   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449    2.8616    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436    2.7044   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3662   -4.0488   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5591   -0.8979   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    0.0796    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06835

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C[P@@](O)(=O)[C@@]([H])(NS(=O)(=O)CCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC=CC(CN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1

> <INCHI_KEY>
CTQDLSDUHUFBQW-LEWJYISDSA-N

> <FORMULA>
C22H31N2O6PS

> <MOLECULAR_WEIGHT>
482.53

> <EXACT_MASS>
482.164043936

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0054340041686511

> <JCHEM_AVERAGE_POLARIZABILITY>
48.87737237350567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-(2-phenylethanesulfonamido)propyl]phosphoryl}propanoic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
0.7617130286125123

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.914430232737347

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5163069053984102

> <JCHEM_PKA_STRONGEST_BASIC>
9.232252110080692

> <JCHEM_POLAR_SURFACE_AREA>
146.79

> <JCHEM_REFRACTIVITY>
123.81019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$