Marvin  05060909352D          

 26 30  0  0  0  0            999 V2000
   -3.7714    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -0.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    0.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -1.9076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4686   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -1.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    0.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -2.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -2.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9  8  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 11  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 18 24  1  1  0  0  0
 18 25  1  6  0  0  0
 25 26  1  0  0  0  0
M  END
> <ID>
CHEBI:27656

> <NAME>
camptothecin

> <DEFINITION>
A pyranoindolizinoquinoline that is pyrano[3',4':6,7]indolizino[1,2-b]quinoline which is substituted by oxo groups at positions 3 and 14, and by an ethyl group and a hydroxy group at position 4 (the S enantiomer).

> <STAR>
3

> <SECONDARY_ID>
CHEBI:22997; CHEBI:3343

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

> <IUPAC_NAME>
(4S)-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

> <FORMULA>
C20H16N2O4

> <MASS>
348.35200

> <MONOISOTOPIC_MASS>
348.11101

> <CHARGE>
0

> <SMILES>
CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O

> <INCHI>
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

> <INCHIKEY>
VSJKWCGYPAHWDS-FQEVSTJZSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
6075662

> <CAS_REGISTRY_NUMBER>
7689-03-4

> <REAXYS_REGISTRY_NUMBER>
6075662

> <CHEMIDPLUS>
7689-03-4

> <DRUGBANK_ACCESSION>
DB04690

> <KEGG_COMPOUND_ACCESSION>
C01897

> <KNAPSACK_ACCESSION>
C00002145

> <LINCS_ACCESSION>
LSM-4611

> <PDBECHEM_ACCESSION>
EHD

> <WIKIPEDIA_ACCESSION>
Camptothecin

> <PUBMED_CITATION>
11024478; 11549373; 23344961; 23474217; 23676007; 8965250

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