Mrv1909 12222218172D          

 28 32  0  0  0  0            999 V2000
    0.3758    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    2.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    2.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053    0.3591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4829   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -1.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -1.6757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -1.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -0.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160   -2.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125   -2.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524   -3.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17384

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C2N=C(C3=CC=CC=C3Cl)C3=C(NC2=NN1)C=C(N=C3)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19ClN6O/c1-12-18-20(26-25-12)23-16-10-17(27-6-8-28-9-7-27)22-11-14(16)19(24-18)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,23,25,26)

> <INCHI_KEY>
DQFCVOOFMXEPOC-UHFFFAOYSA-N

> <FORMULA>
C20H19ClN6O

> <MOLECULAR_WEIGHT>
394.86

> <EXACT_MASS>
394.130887

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.26881929706983976

> <JCHEM_AVERAGE_POLARIZABILITY>
41.33462934635024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(2-chlorophenyl)-6-methyl-13-(morpholin-4-yl)-2,4,5,8,12-pentaazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3,6,8,11,13-hexaene

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.029613412

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.605812811528537

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.858116628199538

> <JCHEM_PKA_STRONGEST_BASIC>
6.565476963567727

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
113.4224

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17384

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tinengotinib

> <SYNONYMS>
4-(5-(2-Chlorophenyl)-3-Methyl-2,10-Dihydropyrazolo[4,3-B] Pyrido[4,3-E][1,4]Diazepin-8-Yl) Morpholine; 5-(2-chlorophenyl)-3-methyl-8-(morpholin-4-yl)-1,10-dihydropyrazolo[4,3-b]pyrido[4,3-e][1,4]diazepine; Pyrazolo(4,3-b)pyrido(4,3-e)(1,4)diazepine, 5-(2-chlorophenyl)-1,2-dihydro-3-methyl-8-(4-morpholinyl)-

$$$$