Mrv1718011271714322D          

 37 40  0  0  0  0            999 V2000
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   -3.9296   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2152   -3.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3574   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9294    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6441    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  2  0  0  0  0
 17 30  1  0  0  0  0
  1 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  2  0  0  0  0
 34 35  1  0  0  0  0
 33 37  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01874

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1CCOC2CN3C=C(C(=O)NCC4=CC(SCC(N)C(O)=O)=C(O)C=C4F)C(=O)C(O)=C3C(=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C23H25FN4O8S/c1-10-2-3-36-17-8-27-7-12(19(30)20(31)18(27)22(33)28(10)17)21(32)26-6-11-4-16(15(29)5-13(11)24)37-9-14(25)23(34)35/h4-5,7,10,14,17,29,31H,2-3,6,8-9,25H2,1H3,(H,26,32)(H,34,35)

> <INCHI_KEY>
MQBYXRKUHOZYII-UHFFFAOYSA-N

> <FORMULA>
C23H25FN4O8S

> <MOLECULAR_WEIGHT>
536.53

> <EXACT_MASS>
536.137713118

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.76093648407849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-({4-fluoro-2-hydroxy-5-[({11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-dien-13-yl}formamido)methyl]phenyl}sulfanyl)propanoic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-2.343363920964622

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.093363963386945

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6144220522823431

> <JCHEM_PKA_STRONGEST_BASIC>
9.098192299498514

> <JCHEM_POLAR_SURFACE_AREA>
182.73000000000002

> <JCHEM_REFRACTIVITY>
131.27159999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-({4-fluoro-2-hydroxy-5-[({11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-dien-13-yl}formamido)methyl]phenyl}sulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01874

> <NAME>
defluorinated and gutathione conjugated form of dolutegravir (M4.1)

$$$$