445085
  -OEChem-10051720103D

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    4.5594   -0.8079   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03160

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(NCC1=C(COP(O)(O)=O)C=NC(C)=C1O)C(=O)CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m0/s1

> <INCHI_KEY>
YXEXNGWPUWJMIT-NSHDSACASA-N

> <FORMULA>
C17H27N2O8P

> <MOLECULAR_WEIGHT>
418.3786

> <EXACT_MASS>
418.150502362

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9672308600979234

> <JCHEM_AVERAGE_POLARIZABILITY>
40.85545377541915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S)-8-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-7-oxononanoic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.7541855000762311

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.327579362054954

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.737339316345999

> <JCHEM_PKA_STRONGEST_BASIC>
7.8191241212133

> <JCHEM_POLAR_SURFACE_AREA>
166.28

> <JCHEM_REFRACTIVITY>
100.23619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$