46937130
  -OEChem-10051721163D

 56 58  0     1  0  0  0  0  0999 V2000
   -0.4080    2.7702    1.4687 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    3.2440   -0.5204 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.7845    0.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -3.7430   -1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476   -2.5677    0.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    1.8315    0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    2.8637   -1.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025    3.5046   -1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    4.3624    0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -2.0194    0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815   -2.7322   -0.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.2910    0.8978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -0.8742    0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    0.7728    0.6909 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -2.3597   -0.7542 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4865   -1.7333   -0.4695 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3692   -2.0554    0.5286 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1013   -0.4765    0.3003 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8531    0.7240   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -0.9462    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -3.0678   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216   -1.4089    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.4961    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997    0.0166    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908   -0.7065   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2685    0.1545   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053    1.0829    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1402    1.3445   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5290   -0.6431   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    3.6519    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622   -1.8615   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818   -1.5564   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -2.8079    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   -0.2150    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    0.5222   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7575    0.9620   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -3.8512   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -2.1099    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -4.0480   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -1.1209   -1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182   -1.5717    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    0.4087    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273    0.8631   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220   -1.8345   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3769    0.5411    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4865   -1.0393   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9063    1.0175   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0773    1.9113   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    2.0427   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6450   -1.4883    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4232   -0.0168   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    3.5822   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    4.3582   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0  0  0  0
  1 30  1  0  0  0  0
  2  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08185

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2N=C(SC)N=C3NCCC(C)C)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N5O7PS/c1-8(2)4-5-17-13-10-14(20-16(19-13)30-3)21(7-18-10)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h7-9,11-12,15,22-23H,4-6H2,1-3H3,(H,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
LCHGAOHLDYRACA-SDBHATRESA-N

> <FORMULA>
C16H26N5O7PS

> <MOLECULAR_WEIGHT>
463.446

> <EXACT_MASS>
463.129055413

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.90961345921646

> <JCHEM_AVERAGE_POLARIZABILITY>
45.75406018767163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbutyl)amino]-2-(methylsulfanyl)-9H-purin-9-yl}oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-1.9642659631363386

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.273620348070475

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2254678446746075

> <JCHEM_PKA_STRONGEST_BASIC>
4.964876654668065

> <JCHEM_POLAR_SURFACE_AREA>
172.08000000000004

> <JCHEM_REFRACTIVITY>
110.68899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$