Mrv1652310201623132D          

 41 45  0  0  1  0            999 V2000
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    3.4656   -6.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1801   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4656   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -5.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -2.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.9491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -5.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -6.2491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5620   -6.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -7.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2272   -6.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1767   -8.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -8.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
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 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
  4 32  1  0  0  0  0
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 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12036

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(O[C@@H]2CCN(C2)C(=O)C=C)N=C(NC2=CC=C(C=C2)N2CCC(CC2)N2CCN(C)CC2)C(=N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1

> <INCHI_KEY>
QKDCLUARMDUUKN-XMMPIXPASA-N

> <FORMULA>
C30H42N8O3

> <MOLECULAR_WEIGHT>
562.719

> <EXACT_MASS>
562.337987244

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.571698679218066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-ethyl-3-({4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-{[(3R)-1-(prop-2-enoyl)pyrrolidin-3-yl]oxy}pyrazine-2-carboxamide

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.3094704650000013

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.860349101446975

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.689862305154495

> <JCHEM_PKA_STRONGEST_BASIC>
8.569243167874546

> <JCHEM_POLAR_SURFACE_AREA>
120.16

> <JCHEM_REFRACTIVITY>
160.67979999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-3-({4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-{[(3R)-1-(prop-2-enoyl)pyrrolidin-3-yl]oxy}pyrazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12036

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Naquotinib

> <SYNONYMS>
Naquotinib

> <SALTS>
Naquotinib Mesylate

$$$$