Mrv1652305011717592D          

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    2.2994    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2994    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0237   -0.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7381   -0.5267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0237   -2.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -3.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6674    3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  1  6  1  0  0  0  0
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 28  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB06595

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1

> <INCHI_KEY>
BMGQWWVMWDBQGC-IIFHNQTCSA-N

> <FORMULA>
C35H30N4O4

> <MOLECULAR_WEIGHT>
570.649

> <EXACT_MASS>
570.226705462

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
60.581904630271765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-N-methylbenzamide

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.433789877666666

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.065738937255482

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.447765289163765

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8340940415404176

> <JCHEM_POLAR_SURFACE_AREA>
77.72999999999999

> <JCHEM_REFRACTIVITY>
162.60849999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-N-methylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06595

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Midostaurin

> <SYNONYMS>
4'-N-benzoylstaurosporine; Midostaurin

> <PRODUCTS>
Rydapt

$$$$