Mrv0541 02231214462D          
 
 19 21  0  0  1  0            999 V2000
   14.7813   -9.8538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5328  -10.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1188   -9.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563   -9.8538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7047  -10.6405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2079  -11.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6696   -9.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5040   -8.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680   -9.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1884  -10.9914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1999  -10.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8195   -9.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7087   -9.7702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8780  -11.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0258  -10.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6882  -11.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5940   -8.8331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324   -8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1854   -9.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 12  2  0  0  0  0
 14 16  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 19  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2822

> <DATABASE_NAME>
t3db

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1

> <INCHI_KEY>
FPVKHBSQESCIEP-JQCXWYLXSA-N

> <FORMULA>
C11H16N4O4

> <MOLECULAR_WEIGHT>
268.2691

> <EXACT_MASS>
268.11715502

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.44050089223065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,6H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-2.0163910279999997

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.947628022011795

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.062051268906174

> <JCHEM_PKA_STRONGEST_BASIC>
8.32598891305454

> <JCHEM_POLAR_SURFACE_AREA>
112.13

> <JCHEM_REFRACTIVITY>
64.9814

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentostatin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2822

> <NAME>
Pentostatin

> <CAS>
53910-25-1

> <SYNONYMS>
2'-DCF; 2'-Deoxycoformycin; 2'-Dexoycoformycin; Co-vidarabine; Deoxycoformycin; Nipent; Pentostatina; Pentostatine; Pentostatinum

> <TYPES>
Organic Compound; Amine; Ether; Drug; Antineoplastic Agent; Enzyme Inhibitor; Immunosuppressive Agent; Antibiotic; Metabolite; Synthetic Compound; Adenosine Deaminase Inhibitor

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