Mrv0541 07221312492D          

 33 37  0  0  0  0            999 V2000
    0.0082    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    0.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    0.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420    2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -1.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864   -0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -2.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -1.3738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8263   -1.7863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8263   -2.6114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1118   -3.0239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3973   -2.6114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3973   -1.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684   -2.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -3.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -3.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407   -3.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407   -1.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 23 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00779

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=NC2=C1NC(=O)C1=C(N=CC(O[C@H]3O[C@H]([C@H](O)[C@@H](O)[C@@H]3O)C(O)=O)=C1)N2C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4O8/c1-8-4-5-22-18-12(8)24-19(29)11-6-10(7-23-17(11)25(18)9-2-3-9)32-21-15(28)13(26)14(27)16(33-21)20(30)31/h4-7,9,13-16,21,26-28H,2-3H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21+/m1/s1

> <INCHI_KEY>
IVZWGLRSSHUFTI-WCYOCWRHSA-N

> <FORMULA>
C21H22N4O8

> <MOLECULAR_WEIGHT>
458.4214

> <EXACT_MASS>
458.1437637

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996528853972029

> <JCHEM_AVERAGE_POLARIZABILITY>
44.55191740343133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-({2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.7307417812732548

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.213676896358235

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.623547034986995

> <JCHEM_PKA_STRONGEST_BASIC>
3.4935231908908575

> <JCHEM_POLAR_SURFACE_AREA>
174.57

> <JCHEM_REFRACTIVITY>
111.47469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00779

> <NAME>
8-hydroxynevirapine glucuronide

$$$$