Mrv1909 05201914502D          

 34 37  0  0  0  0            999 V2000
   12.7871    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0726    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0726    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    1.1104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8023    1.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6273    0.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   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    0.6979    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    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    1.9354    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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 33 34  2  0  0  0  0
 11 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15106

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCNS(=O)(=O)CC1=CC(NC2=NC(OC3=CC4=C(NC(C)=C4)C=C3)=CC=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)

> <INCHI_KEY>
TTZSNFLLYPYKIL-UHFFFAOYSA-N

> <FORMULA>
C24H28N6O3S

> <MOLECULAR_WEIGHT>
480.59

> <EXACT_MASS>
480.19435996

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.93855540916693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-1-[3-({4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl}amino)phenyl]methanesulfonamide

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.172002873333334

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.883126425186958

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.464740986389707

> <JCHEM_PKA_STRONGEST_BASIC>
7.501650920585961

> <JCHEM_POLAR_SURFACE_AREA>
112.24000000000002

> <JCHEM_REFRACTIVITY>
133.60610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15106

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Surufatinib

> <SYNONYMS>
SULFATINIB; Surufatinib

$$$$