Mrv1652310211600102D          

 34 38  0  0  1  0            999 V2000
    5.4176   -1.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -0.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0645    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    1.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    2.4233    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    2.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    3.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240    2.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -0.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 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
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 33  1  0  0  0  0
  3 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12384

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=CC(O)=CC1=C3[Si](C)(C)C(C)(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N2O5Si/c1-7-26(32)18-11-20-21-16(12-28(20)23(30)17(18)13-33-24(26)31)22(34(5,6)25(2,3)4)15-10-14(29)8-9-19(15)27-21/h8-11,29,32H,7,12-13H2,1-6H3/t26-/m0/s1

> <INCHI_KEY>
XUSKJHCMMWAAHV-SANMLTNESA-N

> <FORMULA>
C26H30N2O5Si

> <MOLECULAR_WEIGHT>
478.62

> <EXACT_MASS>
478.192398609

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.2682151827388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-10-(tert-butyldimethylsilyl)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
2.069300000000002

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.714385138905923

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.654636099936576

> <JCHEM_PKA_STRONGEST_BASIC>
3.1783489814499593

> <JCHEM_POLAR_SURFACE_AREA>
99.96000000000001

> <JCHEM_REFRACTIVITY>
126.49020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19S)-10-(tert-butyldimethylsilyl)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12384

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Silatecan

$$$$