Mrv0541 06191310302D          

 21 24  0  0  0  0            999 V2000
    9.0940   -1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3237   -4.3279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112   -2.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9596   -4.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6876   -4.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3237   -5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112   -5.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7362   -5.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805   -3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0669   -3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2504   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799   -2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7362   -2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367   -4.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5106   -4.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057   -2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7019   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4893   -3.2333    0.0000 O   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
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021995

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2/c1-8-4-5-16-14-12(8)18-15(21)11-6-10(20)7-17-13(11)19(14)9-2-3-9/h4-7,9,20H,2-3H2,1H3,(H,18,21)

> <INCHI_KEY>
DZPVEPLRIKDBFC-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O2

> <MOLECULAR_WEIGHT>
282.2973

> <EXACT_MASS>
282.111675712

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.874732416289948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyclopropyl-13-hydroxy-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
2.184477457

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.517354836413626

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.88068447850908

> <JCHEM_PKA_STRONGEST_BASIC>
5.060856736213049

> <JCHEM_POLAR_SURFACE_AREA>
78.35000000000001

> <JCHEM_REFRACTIVITY>
79.46289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyclopropyl-13-hydroxy-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-Hydroxynevirapine

> <TYPES>
PFAS

$$$$