Mrv1652310201623392D          

 38 44  0  0  1  0            999 V2000
    6.6439    2.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380    1.1781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4287    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -0.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2267   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341   -1.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5528   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621    0.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547    1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    1.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782   -0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873    0.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067   -0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834   -1.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -2.1107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   -2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028   -2.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -0.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222    0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104    1.5670    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  1  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
 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
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 21 37  1  0  0  0  0
  3 38  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12222

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=C4OCCOC4=CC1=C3CN1CCN(C)CC1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N4O6/c1-3-28(35)20-11-22-25-18(14-32(22)26(33)19(20)15-38-27(28)34)17(13-31-6-4-30(2)5-7-31)16-10-23-24(12-21(16)29-25)37-9-8-36-23/h10-12,35H,3-9,13-15H2,1-2H3/t28-/m0/s1

> <INCHI_KEY>
RVFGKBWWUQOIOU-NDEPHWFRSA-N

> <FORMULA>
C28H30N4O6

> <MOLECULAR_WEIGHT>
518.57

> <EXACT_MASS>
518.216534702

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
56.179327834736185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosa-1(14),2,4,10,12,15,17(22)-heptaene-19,23-dione

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
0.5218921093333335

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71059750794143

> <JCHEM_PKA_STRONGEST_BASIC>
7.861537251238797

> <JCHEM_POLAR_SURFACE_AREA>
104.67000000000002

> <JCHEM_REFRACTIVITY>
140.04269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,24}.0^{17,22}]pentacosa-1(14),2,4,10,12,15,17(22)-heptaene-19,23-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12222

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lurtotecan

> <SYNONYMS>
Lurtotecan

$$$$