Mrv1909 05201914522D          

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    3.7458   -4.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8228   -2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15123

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](N1CC(OC2=C(Cl)C=CC=C2)=CC1=O)C(=O)NC1=NN(C[C@@H](O)CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/t15-,18+/m1/s1

> <INCHI_KEY>
HMUMWSORCUWQJO-QAPCUYQASA-N

> <FORMULA>
C22H27ClN4O5

> <MOLECULAR_WEIGHT>
462.93

> <EXACT_MASS>
462.1669977

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.39316135100501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[4-(2-chlorophenoxy)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]-N-{1-[(2R)-2,3-dihydroxypropyl]-1H-pyrazol-3-yl}-4-methylpentanamide

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.971888237333333

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.108655662834142

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.706146034320653

> <JCHEM_PKA_STRONGEST_BASIC>
1.0620333595394729

> <JCHEM_POLAR_SURFACE_AREA>
116.92000000000002

> <JCHEM_REFRACTIVITY>
133.05199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15123

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dorzagliatin

> <SYNONYMS>
Dorzagliatin

$$$$