709
  Mrv0541 02231214572D          

 15 16  0  0  1  0            999 V2000
    2.6665   -1.4952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -0.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -2.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4115   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.4952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  2  0  0  0  0
  8  5  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  1  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00709

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1

> <INCHI_KEY>
JTEGQNOMFQHVDC-NKWVEPMBSA-N

> <FORMULA>
C8H11N3O3S

> <MOLECULAR_WEIGHT>
229.256

> <EXACT_MASS>
229.052111923

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001999076677095379

> <JCHEM_AVERAGE_POLARIZABILITY>
21.981035325631883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-1.0951075880000003

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.21717387420703

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.294600723253987

> <JCHEM_PKA_STRONGEST_BASIC>
4.301709539528952

> <JCHEM_POLAR_SURFACE_AREA>
88.15

> <JCHEM_REFRACTIVITY>
55.1645

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00709

> <SECONDARY_ACCESSION_NUMBERS>
APRD00681

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lamivudine

> <SYNONYMS>
(-)-1-((2R,5S)-2-(Hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine; (-)-2'-Deoxy-3'-thiacytidine; 2',3'-Dideoxy-3'-thiacytidine; 3'-Thia-2',3'-dideoxycytidine; 3TC; beta-L-2',3'-Dideoxy-3'-thiacytidine; beta-L-3'-Thia-2',3'-dideoxycytidine; Lamivudin; Lamivudina; Lamivudine; Lamivudinum

> <PRODUCTS>
3tc; Abacavir Sulfate, Lamivudine and Zidovudine; Abacavir and Lamivudine; Abacavir and lamivudine; Abacavir, Lamivudine and Zidovudine; Apo-abacavir-lamivudine; Apo-abacavir-lamivudine Tablets; Apo-abacavir-lamivudine-zidovudine; Apo-lamivudine; Apo-lamivudine Hbv; Apo-lamivudine-zidovudine; Apo-zidovudine-lamivudine-nevirapine; Auro-abacavir/lamivudine; Auro-lamivudine; Auro-lamivudine/zidovudine; Cimduo; Combivir; Delstrigo; Dovato; Dutrebis; Efavirenz, Lamivudine and Tenofovir Disoproxil Fumarate; Epivir; Epivir Hbv; Epzicom; Heptovir; Jamp Abacavir / Lamivudine; Jamp Lamivudine; Jamp Lamivudine / Zidovudine; Jamp Lamivudine Hbv; Kivexa; LAMIVUDINE and ZIDOVUDINE; Lamivudine; Lamivudine Oral Solution; Lamivudine Teva; Lamivudine Teva Pharma B.V.; Lamivudine Zidovudine; Lamivudine and Zidovudine; Lamivudine, Nevirapine, and Zidovudine; Lamivudine/zidovudine Teva; Mint-abacavir/lamivudine; Mylan-abacavir/lamivudine; PMS-abacavir-lamivudine; Symfi; Symfi Lo; Temixys; Teva-abacavir/lamivudine; Teva-lamivudine/zidovudine; Triumeq; Triumeq PD; Trizivir; Zeffix

> <INTERNATIONAL_BRANDS>
Amilitrap; Antiheb; Avilam; Avolam; Epivir-HBV; Flamivud; Ganvirel; Hepavir; Hepitec; Heptavir; Heptodin; Heptodine; Lamda; Lamibergen; Lamidac; Lamitec; Lamivir; Zeffix

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