Mrv1909 12152018182D          

 40 45  0  0  1  0            999 V2000
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    0.7599   -4.0259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0570   -5.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0964    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3264    4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7615    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16296

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NC(=O)C1=C2N=CC=CN2N=C1N)C1=CC2=C(C(=O)N1C1=CC=CC=C1)C(=CC=C2)C#CC1=CN(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1

> <INCHI_KEY>
XUMALORDVCFWKV-IBGZPJMESA-N

> <FORMULA>
C30H24N8O2

> <MOLECULAR_WEIGHT>
528.576

> <EXACT_MASS>
528.202222045

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.353747954666268e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
55.486458720785876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[(1S)-1-{8-[2-(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.9879290496666675

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.570443425801763

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.95371774021183

> <JCHEM_PKA_STRONGEST_BASIC>
2.2587062736213017

> <JCHEM_POLAR_SURFACE_AREA>
123.43999999999998

> <JCHEM_REFRACTIVITY>
171.13299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16296

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
IPI-549

> <SYNONYMS>
Pi3k-gamma inhibitor ipi-549

$$$$