Mrv1718010271711052D          

 21 24  0  0  0  0            999 V2000
    1.9049   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  2  0  0  0  0
 13 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  2  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 11  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01715

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C2N=C(O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2/c1-8-11(20)7-17-14-12(8)18-15(21)10-3-2-6-16-13(10)19(14)9-4-5-9/h2-3,6-7,9,20H,4-5H2,1H3,(H,18,21)

> <INCHI_KEY>
DANIONWINZEYME-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O2

> <MOLECULAR_WEIGHT>
282.2973

> <EXACT_MASS>
282.111675712

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.890433675324317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <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),3,5,7,9,12,14-heptaene-6,10-diol

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.570112089699154

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.995066671061567

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.294089715020364

> <JCHEM_PKA_STRONGEST_BASIC>
3.4189256020684162

> <JCHEM_POLAR_SURFACE_AREA>
81.84

> <JCHEM_REFRACTIVITY>
80.218

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene-6,10-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01715

> <NAME>
3-OH-nevirapine

> <UNII>
GE9FEC7EE7

$$$$