Mrv1909 07092018312D          

 49 52  0  0  0  0            999 V2000
    3.7125   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2374   -2.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -1.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1215   -2.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   -0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    0.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    1.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546    1.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    1.8190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    2.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    3.5598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    3.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    4.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    3.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    2.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076    3.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    4.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276    4.0711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    3.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    4.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0596   -3.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -3.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -4.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -4.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612   -4.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -3.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -3.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -4.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 26  1  0  0  0  0
 12 15  1  0  0  0  0
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  9 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002794

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CO)(CO)CO.COC1=CN=C(N2C=NC(C)=N2)C2=C1C(=CN2COP(O)(O)=O)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N7O8P.C4H11NO3/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17;5-4(1-6,2-7)3-8/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38);6-8H,1-3,5H2

> <INCHI_KEY>
RRGJSMBMTOKHTE-UHFFFAOYSA-N

> <FORMULA>
C29H37N8O11P

> <MOLECULAR_WEIGHT>
704.634

> <EXACT_MASS>
704.231941041

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8752875324282887

> <JCHEM_AVERAGE_POLARIZABILITY>
55.116333617362045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl}methoxy)phosphonic acid; 2-amino-2-(hydroxymethyl)propane-1,3-diol

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-0.12604459585711464

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.454776090866793

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7505469206666673

> <JCHEM_PKA_STRONGEST_BASIC>
0.9714787080221842

> <JCHEM_POLAR_SURFACE_AREA>
182.20999999999995

> <JCHEM_REFRACTIVITY>
145.60099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002794

> <NAME>
Fostemsavir tromethamine

> <DRUG_DRUGBANK_ID>
DB11796

> <DRUG_NAME>
Fostemsavir

> <CAS_NUMBER>
864953-39-9

> <UNII>
2X513P36U0

$$$$