Mrv0541 02231218132D          

 32 36  0  0  1  0            999 V2000
    2.4713   -2.0911    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.5351    3.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768    1.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786    2.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9953    3.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    0.8842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470   -1.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220    1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727    2.1272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8075    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220    0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -1.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943    2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8049   -1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    2.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -2.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5017    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
 16  3  1  1  0  0  0
  4 19  2  0  0  0  0
  5 27  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 20 26  1  0  0  0  0
 20 28  2  0  0  0  0
 21 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05806

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C(CC[Si](C)(C)C)C4=CC=CC=C4N=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3/t25-/m0/s1

> <INCHI_KEY>
POADTFBBIXOWFJ-VWLOTQADSA-N

> <FORMULA>
C25H28N2O4Si

> <MOLECULAR_WEIGHT>
448.5863

> <EXACT_MASS>
448.181833927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007066159115344371

> <JCHEM_AVERAGE_POLARIZABILITY>
48.96492549099148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-19-ethyl-19-hydroxy-10-[2-(trimethylsilyl)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
2.4040000000000017

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.710531162438942

> <JCHEM_PKA_STRONGEST_BASIC>
3.8613060089256854

> <JCHEM_POLAR_SURFACE_AREA>
79.73

> <JCHEM_REFRACTIVITY>
120.04769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05806

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cositecan

> <SYNONYMS>
Cositecan; Karenitecin

$$$$