Mrv1652310201623242D          

 32 36  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    3.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    3.8210    0.0000 O   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
    0.7988    4.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    4.9487    0.0000 N   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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  3 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12124

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N4O5/c1-2-23(30)17-9-19-20-15(11-27(19)21(28)16(17)12-31-22(23)29)14(10-25-32-8-7-24)13-5-3-4-6-18(13)26-20/h3-6,9-10,30H,2,7-8,11-12,24H2,1H3/b25-10+/t23-/m0/s1

> <INCHI_KEY>
IBTISPLPBBHVSU-UVOOVGFISA-N

> <FORMULA>
C23H22N4O5

> <MOLECULAR_WEIGHT>
434.452

> <EXACT_MASS>
434.159019824

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.10644096820765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-10-[(1E)-[(2-aminoethoxy)imino]methyl]-19-ethyl-19-hydroxy-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>
1.32

> <JCHEM_LOGP>
0.5232022826666669

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.711143899008427

> <JCHEM_PKA_STRONGEST_BASIC>
8.8624194052681

> <JCHEM_POLAR_SURFACE_AREA>
127.34

> <JCHEM_REFRACTIVITY>
117.33030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19S)-10-[(1E)-[(2-aminoethoxy)imino]methyl]-19-ethyl-19-hydroxy-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>
DB12124

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Namitecan

> <SYNONYMS>
Namitecan

$$$$