Mrv1909 07252215282D          

 37 40  0  0  0  0            999 V2000
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   -0.3549   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3592    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9260   -2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    0.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3582    5.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    3.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
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 26 30  2  0  0  0  0
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 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16845

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCNC1=CC(NC(=O)N2CCCC3=CC(CN4CCN(C)CC4=O)=C(C=O)N=C23)=NC=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36)

> <INCHI_KEY>
BHKDKKZMPODMIQ-UHFFFAOYSA-N

> <FORMULA>
C25H30N8O4

> <MOLECULAR_WEIGHT>
506.567

> <EXACT_MASS>
506.239001478

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9593127401863875

> <JCHEM_AVERAGE_POLARIZABILITY>
54.633830526984816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{5-cyano-4-[(2-methoxyethyl)amino]pyridin-2-yl}-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxamide

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.7779575176666655

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.930596688122032

> <JCHEM_PKA_STRONGEST_BASIC>
6.0309371041748445

> <JCHEM_POLAR_SURFACE_AREA>
143.78999999999996

> <JCHEM_REFRACTIVITY>
140.82409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-cyano-4-[(2-methoxyethyl)amino]pyridin-2-yl}-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16845

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Roblitinib

> <SYNONYMS>
Roblitinib

$$$$