EHD
  Mrv0541 02231217502D          

 26 30  0  0  0  0            999 V2000
   -1.5381   -1.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913    1.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323    0.9105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2756    1.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -0.9288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    0.4689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04690

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=CC=CC=C4N=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1

> <INCHI_KEY>
VSJKWCGYPAHWDS-FQEVSTJZSA-N

> <FORMULA>
C20H16N2O4

> <MOLECULAR_WEIGHT>
348.352

> <EXACT_MASS>
348.11100701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.889409647373279e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.402929817367834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.2202432380000001

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71053349505143

> <JCHEM_PKA_STRONGEST_BASIC>
3.073286676093204

> <JCHEM_POLAR_SURFACE_AREA>
79.73

> <JCHEM_REFRACTIVITY>
94.4925

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04690

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Camptothecin

> <SYNONYMS>
(+)-camptothecin; (+)-camptothecine; (S)-(+)-camptothecin; 20(S)-camptothecine; 21,22-Secocamptothecin-21-oic acid lactone; Camptothecine; D-camptothecin

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