Mrv0541 07041311532D          

 33 37  0  0  0  0            999 V2000
    1.9049   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775   -1.7219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0422   -1.0403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7548   -1.6603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6842   -0.2970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354   -2.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -2.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7910    1.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    0.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -0.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  2  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 16 20  1  6  0  0  0
 21 15  1  0  0  0  0
 22  5  2  0  0  0  0
 22 17  1  0  0  0  0
 23  6  1  0  0  0  0
 23 18  2  0  0  0  0
 24 12  1  0  0  0  0
 24 19  2  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 13 27  1  6  0  0  0
 14 28  1  1  0  0  0
 15 29  1  1  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32 16  1  0  0  0  0
 32 21  1  0  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00669

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C2N=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=C(N=CC=C3)N(C3CC3O)C2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4O8/c1-8-4-6-23-18-12(8)24-19(9-3-2-5-22-17(9)25(18)10-7-11(10)26)33-21-15(29)13(27)14(28)16(32-21)20(30)31/h2-6,10-11,13-16,21,26-29H,7H2,1H3,(H,30,31)/t10?,11?,13-,14-,15+,16-,21?/m0/s1

> <INCHI_KEY>
UVZMQJUCOZEMQZ-RDPCRGLVSA-N

> <FORMULA>
C21H22N4O8

> <MOLECULAR_WEIGHT>
458.4214

> <EXACT_MASS>
458.1437637

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999424318588602

> <JCHEM_AVERAGE_POLARIZABILITY>
44.07992039128986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.4736720270181133

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.213674676461002

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8751392582420894

> <JCHEM_PKA_STRONGEST_BASIC>
2.2228758887459645

> <JCHEM_POLAR_SURFACE_AREA>
178.05999999999997

> <JCHEM_REFRACTIVITY>
111.83569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00669

> <NAME>
12-hydroxynevirapine glucuronide

$$$$