495
  Mrv0541 02231214432D          

 19 20  0  0  1  0            999 V2000
    4.8558   -1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063   -2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    2.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    0.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -2.4547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    1.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -2.3685    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2822    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.7759   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1884   -0.5177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5210   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0858   -2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
 11  5  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
 10  6  1  1  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
DB00495

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
HBOMLICNUCNMMY-XLPZGREQSA-N

> <FORMULA>
C10H13N5O4

> <MOLECULAR_WEIGHT>
267.2413

> <EXACT_MASS>
267.096753929

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0010942542889478268

> <JCHEM_AVERAGE_POLARIZABILITY>
24.76559408073848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.2987091583333329

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.62843573768546

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.96041555648723

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9769294063535847

> <JCHEM_POLAR_SURFACE_AREA>
108.30000000000001

> <JCHEM_REFRACTIVITY>
61.70450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00495

> <SECONDARY_ACCESSION_NUMBERS>
APRD00449

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Zidovudine

> <SYNONYMS>
Azidothymidine; AZT; ZDV; Zidovudina; Zidovudine; Zidovudinum

> <PRODUCTS>
Abacavir Sulfate, Lamivudine and Zidovudine; Abacavir, Lamivudine and Zidovudine; Apo-abacavir-lamivudine-zidovudine; Apo-lamivudine-zidovudine; Apo-zidovudine; Apo-zidovudine-lamivudine-nevirapine; Auro-lamivudine/zidovudine; Combivir; Jamp Lamivudine / Zidovudine; LAMIVUDINE and ZIDOVUDINE; Lamivudine Zidovudine; Lamivudine and Zidovudine; Lamivudine, Nevirapine, and Zidovudine; Lamivudine/zidovudine Teva; Novo-azt Cap 100mg; Retrovir; Retrovir (azt); Retrovir (azt) 300mg; Teva-lamivudine/zidovudine; Trizivir; Zidovudine; Zidovudine Oral Solution USP

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