Mrv1652310211602052D          

 36 38  0  0  1  0            999 V2000
   -5.7080    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010    5.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    4.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    5.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1362    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    3.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069    2.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -3.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    2.9214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    3.7283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1792    4.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    3.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    4.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    5.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    6.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  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
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12762

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)[C@H](C)NP(=O)(COCCN1C=NC2=C(NC3CC3)N=C(N)N=C12)N[C@@H](C)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H35N8O6P/c1-5-34-19(30)13(3)27-36(32,28-14(4)20(31)35-6-2)12-33-10-9-29-11-23-16-17(24-15-7-8-15)25-21(22)26-18(16)29/h11,13-15H,5-10,12H2,1-4H3,(H2,27,28,32)(H3,22,24,25,26)/t13-,14-/m0/s1

> <INCHI_KEY>
ANSPEDQTHURSFQ-KBPBESRZSA-N

> <FORMULA>
C21H35N8O6P

> <MOLECULAR_WEIGHT>
526.535

> <EXACT_MASS>
526.241717877

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.557836509542724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2S)-2-{[({2-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]ethoxy}methyl)({[(2S)-1-ethoxy-1-oxopropan-2-yl]amino})phosphoryl]amino}propanoate

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.09550816733333459

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.69154728727306

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.405244364899964

> <JCHEM_PKA_STRONGEST_BASIC>
5.810127367643213

> <JCHEM_POLAR_SURFACE_AREA>
184.60999999999999

> <JCHEM_REFRACTIVITY>
133.5238

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-2-[({2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxy}methyl([(2S)-1-ethoxy-1-oxopropan-2-yl]amino)phosphoryl)amino]propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12762

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rabacfosadine

> <SYNONYMS>
Rabacfosadine

$$$$