Mrv1718006181810522D          

 43 48  0  0  0  0            999 V2000
    2.0620    5.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620   -1.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -0.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    2.7030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -3.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    2.4690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557   -3.9403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    4.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -1.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    2.4690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -3.9403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    1.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -5.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -5.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    3.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -3.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    3.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -3.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    4.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -3.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -3.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561   -2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018   -1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    4.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -1.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2 27  2  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  2  0  0  0  0
  6 32  1  0  0  0  0
  7 19  2  0  0  0  0
  7 33  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  8 42  1  0  0  0  0
  9 23  1  0  0  0  0
  9 27  1  0  0  0  0
  9 43  1  0  0  0  0
 10 20  1  0  0  0  0
 10 36  2  0  0  0  0
 11 21  1  0  0  0  0
 11 37  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 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 28  2  0  0  0  0
 23 29  2  0  0  0  0
 24 26  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  1  0  0  0  0
 28 34  1  0  0  0  0
 28 40  1  0  0  0  0
 29 35  1  0  0  0  0
 29 41  1  0  0  0  0
 30 38  2  0  0  0  0
 31 39  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002723

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H]N1C2=C(C)C=CN=C2N(C2CC2)C2=C(C=CC=N2)C1=O.[H]N1C2=C(C)C=CN=C2N(C2CC2)C2=C(C=CC=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/2C15H14N4O.H2O/c2*1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10;/h2*2-3,6-8,10H,4-5H2,1H3,(H,18,20);1H2

> <INCHI_KEY>
KMTLSXAXTLQBKJ-UHFFFAOYSA-N

> <FORMULA>
C30H30N8O3

> <MOLECULAR_WEIGHT>
550.623

> <EXACT_MASS>
550.244086858

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
27.799656666598615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.488042778666667

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.97567518356265

> <JCHEM_PKA_STRONGEST_BASIC>
3.2807647416298793

> <JCHEM_POLAR_SURFACE_AREA>
58.120000000000005

> <JCHEM_REFRACTIVITY>
77.482

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002723

> <NAME>
Nevirapine hemihydrate

> <DRUG_DRUGBANK_ID>
DB00238

> <DRUG_NAME>
Nevirapine

> <CAS_NUMBER>
220988-26-1

> <UNII>
B7XF2TD73C

$$$$