445015
  -OEChem-10051721083D

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    4.3013    0.3386    1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    0.1619   -0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244    0.1140   -0.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.2500   -0.7095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966    0.0833    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9003    1.4018   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -1.5358    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550   -0.9291   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -1.8429   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    2.0650   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -1.2122    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -2.8247   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    1.8973   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    2.9836    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -3.4909   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    2.5390   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   -4.4623   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -3.2890    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    2.1197   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    1.3878   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759   -0.3288   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8439   -3.2222    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0527   -1.1907   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3295   -1.2536    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -0.2284    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144   -1.9746    2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   -1.2083    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -3.0172   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6806    2.3986    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    3.6646    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402    3.4593   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    2.7668    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -5.4529   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592   -4.5654   -2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -4.1228   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -2.7746    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07771

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CONC(=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/b15-9+,16-11+

> <INCHI_KEY>
JAOBYUCYSAOLHS-XGGJEREUSA-N

> <FORMULA>
C17H30NO5P

> <MOLECULAR_WEIGHT>
359.3976

> <EXACT_MASS>
359.186159587

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.008896133963143

> <JCHEM_AVERAGE_POLARIZABILITY>
39.38611629585525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}carbamoyl)methyl]phosphonic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.605914214666667

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.012034144016355

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6571814970816126

> <JCHEM_PKA_STRONGEST_BASIC>
-4.640216078863027

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
98.42649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$