Mrv1909 01202018482D          

 55 60  0  0  0  0            999 V2000
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    1.1178    1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT002885

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CC[C@@H]1CN(C[C@@H]1C1=CN=C2C=NC3=C(C=CN3)N12)C(=O)NCC(F)(F)F.CC[C@@H]1CN(C[C@@H]1C1=CN=C2C=NC3=C(C=CN3)N12)C(=O)NCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/2C17H19F3N6O.H2O/c2*1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15;/h2*3-6,10-11,21H,2,7-9H2,1H3,(H,24,27);1H2/t2*10-,11+;/m11./s1

> <INCHI_KEY>
GJMQTRCDSIQEFK-SCDRJROZSA-N

> <FORMULA>
C34H40F6N12O3

> <MOLECULAR_WEIGHT>
778.765

> <EXACT_MASS>
778.325052174

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012862043095943699

> <JCHEM_AVERAGE_POLARIZABILITY>
36.08127416682479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((3S,4R)-3-ethyl-4-{1,5,7,10-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-12-yl}-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide) hydrate

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
0.8463130729999997

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.6848449943767

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.993118922478569

> <JCHEM_PKA_STRONGEST_BASIC>
4.10991023290036

> <JCHEM_POLAR_SURFACE_AREA>
78.32

> <JCHEM_REFRACTIVITY>
93.03380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002885

> <NAME>
Upadacitinib hemihydrate

> <DRUG_DRUGBANK_ID>
DB15091

> <DRUG_NAME>
Upadacitinib

> <UNII>
NEW4DV02U5

$$$$