10279357
  -OEChem-12112012333D

 65 66  0     1  0  0  0  0  0999 V2000
    3.0468   -2.6173    0.8319 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.5915    2.7560    2.2144 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0638   -1.4788    1.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014   -2.4833    0.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    1.1686    1.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -1.8412   -0.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -4.1719    0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -3.0477   -1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -2.1588    2.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    3.4691    0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    3.0356    1.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    3.2248    3.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3972    0.2683   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -1.3185    0.0558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8345   -1.3869   -1.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -1.2075    0.3436 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2607   -0.9120    1.7094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3439   -1.2534   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -1.8262    0.3493 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1288    0.5795    1.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283   -0.1366    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -1.9961   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201    0.4436    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2874   -0.2116   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344    1.7170    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -2.2093   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -1.0740   -2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    3.0875   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    0.2225   -2.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    3.4786   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056    3.0812   -2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    1.3641   -3.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    3.4345   -3.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -0.4646    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -1.3903    2.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -1.8693   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3286    0.7491    2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    1.0809    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    0.3404    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -1.8574   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6258    1.5551    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487    2.1139    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624    2.4825    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -3.1160   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -2.4215   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -4.5250    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.3595   -3.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528   -0.9074   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343    2.0095   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    3.6021   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    3.9131    2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    0.0802   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    0.5097   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    3.0012   -1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    4.5593   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    2.0033   -2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    3.5937   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    1.1586   -4.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    2.2950   -2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    1.5209   -2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16015

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OCCCC)N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N2O11P2/c1-4-6-8-27-32(23,24)29-12-15-14(31-33(25,26)28-9-7-5-2)10-16(30-15)20-11-13(3)17(21)19-18(20)22/h11,14-16H,4-10,12H2,1-3H3,(H,23,24)(H,25,26)(H,19,21,22)/t14-,15+,16+/m0/s1

> <INCHI_KEY>
ZXQBUNYVGNOEBQ-ARFHVFGLSA-N

> <FORMULA>
C18H32N2O11P2

> <MOLECULAR_WEIGHT>
514.405

> <EXACT_MASS>
514.148133854

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0010822546219043

> <JCHEM_AVERAGE_POLARIZABILITY>
47.92882255510617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butoxy({[(2R,3S,5R)-3-{[butoxy(hydroxy)phosphoryl]oxy}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
2.0375338226666657

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.200587694264385

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.597887822773474

> <JCHEM_PKA_STRONGEST_BASIC>
-4.196420269158616

> <JCHEM_POLAR_SURFACE_AREA>
170.16

> <JCHEM_REFRACTIVITY>
113.86959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bicyclol

> <JCHEM_VEBER_RULE>
0

$$$$