Mrv1652310211600102D          

 27 31  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
   -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
 22 26  1  0  0  0  0
  3 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12385

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1

> <INCHI_KEY>
HAWSQZCWOQZXHI-FQEVSTJZSA-N

> <FORMULA>
C20H16N2O5

> <MOLECULAR_WEIGHT>
364.357

> <EXACT_MASS>
364.105921623

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.505224993599484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-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>
1.69

> <JCHEM_LOGP>
0.9166779163333334

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.714385160367122

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.654757127808262

> <JCHEM_PKA_STRONGEST_BASIC>
3.1712246177241314

> <JCHEM_POLAR_SURFACE_AREA>
99.96000000000001

> <JCHEM_REFRACTIVITY>
96.47340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19S)-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>
DB12385

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
10-hydroxycamptothecin

$$$$