Mrv0541 07041311542D          

 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
    4.2162    3.2347    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
    5.9401    1.6553    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
    2.0884    0.2898    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
    4.7305    0.5330    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
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    2.2912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3026    1.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3306    2.5344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6978    0.9258    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
   -0.8814    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    1.9733    0.0000 C   0  0  2  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
   -1.7237    2.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909    1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    3.3387    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
   -0.2766   -0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -0.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    2.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906    1.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  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 10  2  0  0  0  0
 18 12  2  0  0  0  0
 19 10  1  0  0  0  0
 16 20  1  6  0  0  0
 21 15  1  0  0  0  0
 22  6  2  0  0  0  0
 22 17  1  0  0  0  0
 23 11  2  0  0  0  0
 23 18  1  0  0  0  0
 24 12  1  0  0  0  0
 24 19  2  0  0  0  0
 25  9  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 13 26  1  6  0  0  0
 14 27  1  1  0  0  0
 15 28  1  1  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 20  1  0  0  0  0
 32 11  1  0  0  0  0
 21 32  1  6  0  0  0
 33 16  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00685

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=NC2=C1N=C(O)C1=C(N=CC=C1)N2C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4O8/c1-8-7-11(32-21-15(28)13(26)14(27)16(33-21)20(30)31)23-18-12(8)24-19(29)10-3-2-6-22-17(10)25(18)9-4-5-9/h2-3,6-7,9,13-16,21,26-28H,4-5H2,1H3,(H,24,29)(H,30,31)/t13-,14-,15+,16-,21+/m0/s1

> <INCHI_KEY>
RNMZKTLILDCQOC-KUSYAZKWSA-N

> <FORMULA>
C21H22N4O8

> <MOLECULAR_WEIGHT>
458.4214

> <EXACT_MASS>
458.1437637

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0072078395694397

> <JCHEM_AVERAGE_POLARIZABILITY>
44.92722754369746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
1.2783181914153021

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.192106900308515

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.773091082642325

> <JCHEM_PKA_STRONGEST_BASIC>
1.6895155841705096

> <JCHEM_POLAR_SURFACE_AREA>
178.05999999999997

> <JCHEM_REFRACTIVITY>
112.54329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00685

> <NAME>
2-hydroxynevirapine glucuronide

$$$$