Mrv0541 06191310302D          

 21 24  0  0  0  0            999 V2000
    9.6503   -1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8800   -4.3279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676   -2.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5160   -4.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440   -4.5641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8800   -5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676   -5.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2925   -5.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1369   -3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232   -3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8068   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1362   -2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2925   -2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   -2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930   -4.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0670   -4.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620   -2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2582   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -1.8414    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
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021993

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2/c20-8-9-5-7-17-14-12(9)18-15(21)11-2-1-6-16-13(11)19(14)10-3-4-10/h1-2,5-7,10,20H,3-4,8H2,(H,18,21)

> <INCHI_KEY>
SEBABOMFNCVZGF-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O2

> <MOLECULAR_WEIGHT>
282.2973

> <EXACT_MASS>
282.111675712

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.770086382625482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
1.2072716219999997

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.684872961840533

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.737532298199723

> <JCHEM_PKA_STRONGEST_BASIC>
4.121387694578692

> <JCHEM_POLAR_SURFACE_AREA>
78.35000000000001

> <JCHEM_REFRACTIVITY>
79.2567

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyclopropyl-7-(hydroxymethyl)-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>
12-Hydroxynevirapine

> <TYPES>
PFAS

$$$$