Mrv1652306131722012D          

 33 40  0  0  1  0            999 V2000
    3.6801    0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    0.3470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7625    1.1760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6318    1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245    0.3491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1989    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477   -0.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186   -0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615   -0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827   -1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -2.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8577   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487   -1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256   -1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753   -1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -0.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -0.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -2.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523   -3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6364   -3.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -3.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    1.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    1.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
  3 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06469

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]12O[C@H](C[C@]1(O)CO)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C3C(=O)NC4)C3=CC=CC=C3N21

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18?,25-,26-/m0/s1

> <INCHI_KEY>
UIARLYUEJFELEN-DMVVYWCZSA-N

> <FORMULA>
C26H21N3O4

> <MOLECULAR_WEIGHT>
439.471

> <EXACT_MASS>
439.153206168

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.08170155532349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaen-3-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.8648497073333328

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.528291629587155

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.26388375349984

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4854313280062037

> <JCHEM_POLAR_SURFACE_AREA>
88.65

> <JCHEM_REFRACTIVITY>
121.40819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaen-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06469

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lestaurtinib

> <SYNONYMS>
Lestaurtinib

$$$$