631
Mrv0541 02231214502D
21 23 0 0 1 0 999 V2000
1.6500 -0.5556 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.2821 -0.1650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3467 0.7358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2852 1.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1323 2.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5741 -0.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5741 -2.0446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -0.5556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.7931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -3.0306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8305 0.0675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6170 1.1461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6155 0.3211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8328 1.4024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5792 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0556 -1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -1.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0791 -2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2041 0.6198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
12 4 1 1 0 0 0
5 15 1 0 0 0 0
11 6 1 6 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
7 18 1 0 0 0 0
8 16 2 0 0 0 0
8 20 1 0 0 0 0
9 19 1 0 0 0 0
9 20 2 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 21 1 1 0 0 0
14 15 1 6 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
M END
> <DATABASE_ID>
DB00631
> <DATABASE_NAME>
drugbank
> <SMILES>
[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12
> <INCHI_IDENTIFIER>
InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1
> <INCHI_KEY>
InChIKey=WDDPHFBMKLOVOX-AYQXTPAHSA-N
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
26.059717011373582
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_EXACT_MASS>
303.053445155
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C10H11ClFN5O3
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3R,4S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
> <ALOGPS_LOGP>
0.32
> <JCHEM_LOGP>
-0.2913217523333334
> <ALOGPS_LOGS>
-1.79
> <JCHEM_MASS>
303.677
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.689345889526102
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.70944944602887
> <JCHEM_PKA_STRONGEST_BASIC>
1.3036232523416418
> <JCHEM_POLAR_SURFACE_AREA>
119.30999999999999
> <JCHEM_REFRACTIVITY>
67.00210000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.89e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
clofarabine
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB00631
> <DRUG_GROUPS>
approved; investigational
> <GENERIC_NAME>
Clofarabine
> <SYNONYMS>
Clofarabin; Clofarabina; Clofarabine; Clofarabinum; Clofarex; Clolar
> <BRANDS>
Clofazic; Clolar; Evoltra
$$$$