Mrv2304 09062321032D          

 32 34  0  0  1  0            999 V2000
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   -5.6954   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809    0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664   -0.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    1.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4086   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -0.3112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -1.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -0.8541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2574    2.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    1.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB18011

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN(C)C(=O)OCC1=C(N=NN1C)C1=CC=C(O[C@H]2CCC[C@@H](C2)C(O)=O)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N5O5/c1-5-11-26(3)22(30)31-13-18-20(24-25-27(18)4)17-9-10-19(14(2)23-17)32-16-8-6-7-15(12-16)21(28)29/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,28,29)/t15-,16-/m0/s1

> <INCHI_KEY>
UEUNDURNLYLSNB-HOTGVXAUSA-N

> <FORMULA>
C22H31N5O5

> <MOLECULAR_WEIGHT>
445.52

> <EXACT_MASS>
445.232519118

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0298074935643136

> <JCHEM_AVERAGE_POLARIZABILITY>
47.32623041809146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S)-3-({2-methyl-6-[1-methyl-5-({[methyl(propyl)carbamoyl]oxy}methyl)-1H-1,2,3-triazol-4-yl]pyridin-3-yl}oxy)cyclohexane-1-carboxylic acid

> <JCHEM_LOGP>
2.4806275427621567

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3129560978325445

> <JCHEM_PKA_STRONGEST_BASIC>
3.261852056943055

> <JCHEM_POLAR_SURFACE_AREA>
119.67

> <JCHEM_REFRACTIVITY>
127.45009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S)-3-({2-methyl-6-[1-methyl-5-({[methyl(propyl)carbamoyl]oxy}methyl)-1,2,3-triazol-4-yl]pyridin-3-yl}oxy)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18011

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-986278

> <SYNONYMS>
(1s,3s)-3-((2-methyl-6-(1-methyl-5-(((methyl(propyl)carbamoyl)oxy)methyl)-1h-1,2,3-triazol-4-yl)pyridin-3-yl)oxy)cyclohexane-1-carboxylic acid; Cyclohexanecarboxylic acid, 3-((2-methyl-6-(1-methyl-5-((((methylpropylamino)carbonyl)oxy)methyl)-1h-1,2,3-triazol-4-yl)-3-pyridinyl)oxy)-, (1s,3s)-

$$$$