Mrv1718010261720072D          

 35 38  0  0  0  0            999 V2000
    4.5741    3.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    2.3003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    1.5805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5448   -0.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.2898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    2.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.5805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -0.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.2898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    3.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -0.1185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864   -1.7837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -0.9985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -0.9985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -1.7837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025    2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    3.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    2.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    2.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01716

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C2=C(C([H])=C([H])N=C2N(C2=C(C([H])=C([H])C([H])=N2)C1=O)C1([H])C([H])([H])C1([H])[H])C([H])([H])CO

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O2/c21-9-6-10-5-8-18-15-13(10)19-16(22)12-2-1-7-17-14(12)20(15)11-3-4-11/h1-2,5,7-8,11,21H,3-4,6,9H2,(H,19,22)

> <INCHI_KEY>
YCSZLSPYGSAXJE-UHFFFAOYSA-N

> <FORMULA>
C16H16N4O2

> <MOLECULAR_WEIGHT>
296.33

> <EXACT_MASS>
296.127325771

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.76245178045886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
1.4959328269999996

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.852792613379751

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.861181114348572

> <JCHEM_PKA_STRONGEST_BASIC>
2.8998367727592114

> <JCHEM_POLAR_SURFACE_AREA>
78.35000000000001

> <JCHEM_REFRACTIVITY>
84.01169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01716

> <NAME>
12-OH-nevirapine

$$$$