Mrv2304 09272316432D          

 41 45  0  0  1  0            999 V2000
   -2.8422    1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6320    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    4.6993    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18479

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)[C@@H]1CC2(CN1)CCN(CC2)C1=CC(O[C@H](C2=CC=C(Cl)C=C2C2=CC=CC=C2)C(F)(F)F)=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31ClF3N5O3/c1-2-40-26(39)22-16-28(17-35-22)10-12-38(13-11-28)23-15-24(37-27(34)36-23)41-25(29(31,32)33)20-9-8-19(30)14-21(20)18-6-4-3-5-7-18/h3-9,14-15,22,25,35H,2,10-13,16-17H2,1H3,(H2,34,36,37)/t22-,25+/m0/s1

> <INCHI_KEY>
TZSZZENYCISATO-WIOPSUGQSA-N

> <FORMULA>
C29H31ClF3N5O3

> <MOLECULAR_WEIGHT>
590.04

> <EXACT_MASS>
589.2067521

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.098396588671976

> <JCHEM_AVERAGE_POLARIZABILITY>
58.899133753549805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (3S)-8-{2-amino-6-[(1R)-1-{5-chloro-[1,1'-biphenyl]-2-yl}-2,2,2-trifluoroethoxy]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylate

> <JCHEM_LOGP>
6.230958151666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.325332901773542

> <JCHEM_PKA_STRONGEST_BASIC>
6.619132652080754

> <JCHEM_POLAR_SURFACE_AREA>
102.6

> <JCHEM_REFRACTIVITY>
151.54989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (3S)-8-{2-amino-6-[(1R)-1-{5-chloro-[1,1'-biphenyl]-2-yl}-2,2,2-trifluoroethoxy]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18479

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rodatristat ethyl

> <SYNONYMS>
2,8-diazaspiro(4.5)decane-3-carboxylic acid, 8-(2-amino-6-((1r)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-, ethyl ester, (3s)-; Ethyl (3s)-8-(2-amino-6-((1r)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)-2,8-diazaspiro(4.5)decane-3-carboxylate

$$$$