Mrv1909 11212220022D          

 30 34  0  0  1  0            999 V2000
    5.4176    2.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    1.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9168    1.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -0.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -1.5983    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 12 28  1  0  0  0  0
 19 28  1  0  0  0  0
 13 29  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB17152

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(C(OCCO)C3=CC4=CC=CC=C4N=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N2O6/c1-2-22(28)15-10-17-18-13(9-12-5-3-4-6-16(12)23-18)20(29-8-7-25)24(17)19(26)14(15)11-30-21(22)27/h3-6,9-10,20,25,28H,2,7-8,11H2,1H3/t20?,22-/m0/s1

> <INCHI_KEY>
XAKLYHGHEFMDAP-IAXKEJLGSA-N

> <FORMULA>
C22H20N2O6

> <MOLECULAR_WEIGHT>
408.41

> <EXACT_MASS>
408.132136372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.783659632254481e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.79752279966301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-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>
1.22

> <JCHEM_LOGP>
0.8090437879999998

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.116752971984045

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.709808281961564

> <JCHEM_PKA_STRONGEST_BASIC>
2.828371733010236

> <JCHEM_POLAR_SURFACE_AREA>
109.19

> <JCHEM_REFRACTIVITY>
106.56590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19S)-19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17152

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
DRF-1042

> <SYNONYMS>
1h-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4h,12h)-dione, 4-ethyl-4-hydroxy-12-(2-hydroxyethoxy)-, (4s)-; 5-(2'-hydroxyethoxy)-20(s)-camptothecin

$$$$