Mrv1909 12112017332D          

 33 34  0  0  0  0            999 V2000
    3.0534    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    1.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    1.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293    1.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.9799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1211    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    0.1633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0181    0.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6709    1.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    0.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    0.8328    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    0.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   -1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    1.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    1.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -0.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -0.3146    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -1.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636   -2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -0.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    0.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -0.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  6  2  0  0  0  0
  7  5  1  1  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
  9 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
  4 31  2  0  0  0  0
  2 32  2  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16015

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16015

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bisphosphocin Nu-3

> <SYNONYMS>
3'-thymidylic acid, monobutyl ester, 5'-(butyl hydrogen phosphate); Bisphosphocin Nu-3; Bisphosphocin Nu3; Nu-3

$$$$