Mrv0541 02231218122D          

 29 33  0  0  1  0            999 V2000
    4.8919    3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542    2.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    2.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519    3.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -3.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    1.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -0.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    2.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294    2.7108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8419    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    2.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    2.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336    1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    3.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    3.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -2.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -2.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 10  2  1  1  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05482

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C2C=C(O)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1

> <INCHI_KEY>
FJHBVJOVLFPMQE-QFIPXVFZSA-N

> <FORMULA>
C22H20N2O5

> <MOLECULAR_WEIGHT>
392.4046

> <EXACT_MASS>
392.13722176

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0013715100106541271

> <JCHEM_AVERAGE_POLARIZABILITY>
41.42873410088917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-10,19-diethyl-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>
2.73

> <JCHEM_LOGP>
1.8746679706666658

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.714422630150532

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.659222642699493

> <JCHEM_PKA_STRONGEST_BASIC>
3.9220551429216313

> <JCHEM_POLAR_SURFACE_AREA>
99.96

> <JCHEM_REFRACTIVITY>
106.11560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05482

> <SECONDARY_ACCESSION_NUMBERS>
DB12552

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SN-38

> <SYNONYMS>
1H-PYRANO(3',4':6,7)INDOLIZINO(1,2-B)QUINOLINE-3,14(4H,12H)-DIONE, 4,11-DIETHYL-4,9-DIHYDROXY-, (4S)-; IRINOTECAN RELATED COMPOUND B

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