Mrv2304 09272316422D          

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    7.4570   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695   -3.8743    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.9176    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18478

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(O[C@H](C2=CC=C(Cl)C=C2C2=CC=CC=C2)C(F)(F)F)=CC(=N1)N1CCC2(CN[C@@H](C2)C(O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H27ClF3N5O3/c28-17-6-7-18(19(12-17)16-4-2-1-3-5-16)23(27(29,30)31)39-22-13-21(34-25(32)35-22)36-10-8-26(9-11-36)14-20(24(37)38)33-15-26/h1-7,12-13,20,23,33H,8-11,14-15H2,(H,37,38)(H2,32,34,35)/t20-,23+/m0/s1

> <INCHI_KEY>
ZNSPHKJFQDEABI-NZQKXSOJSA-N

> <FORMULA>
C27H27ClF3N5O3

> <MOLECULAR_WEIGHT>
561.99

> <EXACT_MASS>
561.1754519

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0395779010384496

> <JCHEM_AVERAGE_POLARIZABILITY>
54.401296719949016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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-carboxylic acid

> <JCHEM_LOGP>
3.2523151230076683

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.325333388116217

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2064154915710799

> <JCHEM_PKA_STRONGEST_BASIC>
10.364836074789196

> <JCHEM_POLAR_SURFACE_AREA>
113.6

> <JCHEM_REFRACTIVITY>
142.03220000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(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-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18478

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rodatristat

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

$$$$