Mrv1909 03182118302D          

 39 43  0  0  0  0            999 V2000
   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    5.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    6.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    6.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    7.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    7.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    7.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    4.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    5.5604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    5.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    4.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    5.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -2.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115   -2.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16640

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(N(C)CCN(C)C)=C(NC(=O)C=C)C=C1NC1=NC(=CC=N1)C1=CN(C2CC2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)

> <INCHI_KEY>
DOEOECWDNSEFDN-UHFFFAOYSA-N

> <FORMULA>
C30H35N7O2

> <MOLECULAR_WEIGHT>
525.657

> <EXACT_MASS>
525.285223395

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.2757036921725358

> <JCHEM_AVERAGE_POLARIZABILITY>
58.068137079196426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-{[4-(1-cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl]amino}-2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxyphenyl)prop-2-enamide

> <JCHEM_LOGP>
4.952546026

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.223920477772262

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.644110769202152

> <JCHEM_PKA_STRONGEST_BASIC>
8.867831658987555

> <JCHEM_POLAR_SURFACE_AREA>
87.55000000000001

> <JCHEM_REFRACTIVITY>
157.53469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino}-2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16640

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Almonertinib

> <SYNONYMS>
Almonertinib; HS-10296

$$$$