238
  Mrv0541 02231214322D          

 20 23  0  0  0  0            999 V2000
    4.7984    2.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    1.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -0.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -0.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156   -2.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   -2.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  2  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00238

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)

> <INCHI_KEY>
NQDJXKOVJZTUJA-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O

> <MOLECULAR_WEIGHT>
266.2979

> <EXACT_MASS>
266.11676109

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00018817298300043568

> <JCHEM_AVERAGE_POLARIZABILITY>
27.79965666540865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.488042778666667

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.975675183562654

> <JCHEM_PKA_STRONGEST_BASIC>
3.2807647416298793

> <JCHEM_POLAR_SURFACE_AREA>
58.120000000000005

> <JCHEM_REFRACTIVITY>
77.482

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00238

> <SECONDARY_ACCESSION_NUMBERS>
APRD00705; DB08311

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nevirapine

> <SYNONYMS>
11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one; NEV; Nevirapina; Nevirapine; Nevirapine anhydrous; Nevirapine, anhydrous; NVP

> <PRODUCTS>
Apo-nevirapine; Apo-nevirapine XR; Apo-zidovudine-lamivudine-nevirapine; Auro-nevirapine; Jamp Nevirapine; Lamivudine, Nevirapine, and Zidovudine; Mylan-nevirapine; Nevirapine; Nevirapine Extended Release; Nevirapine Teva; Teva-nevirapine; Viramune; Viramune XR

> <SALTS>
Nevirapine hemihydrate

$$$$