Mrv0541 06191310302D          

 21 24  0  0  0  0            999 V2000
    9.8814   -1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110   -4.3279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6986   -2.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7470   -4.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4750   -4.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110   -5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6986   -5.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5235   -5.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3679   -3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8542   -3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673   -2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5235   -2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8548   -2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9240   -4.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2980   -4.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931   -2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4893   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455   -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
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021996

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C2NC(=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>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.812112324594725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyclopropyl-6-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>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.407840140570514

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.55242396369525

> <JCHEM_PKA_STRONGEST_BASIC>
5.048055879153049

> <JCHEM_POLAR_SURFACE_AREA>
78.35000000000001

> <JCHEM_REFRACTIVITY>
79.4629

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyclopropyl-6-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>
3-Hydroxynevirapine

> <TYPES>
PFAS

$$$$