Mrv0541 02241220522D          

 32 35  0  0  1  0            999 V2000
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    2.8473   -1.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -1.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9862   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -0.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -0.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -1.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    1.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6272   -0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000322

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=CC(O)=C(CN(C)C)C1=C3)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N3O5.ClH/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20;/h5-8,27,30H,4,9-11H2,1-3H3;1H/t23-;/m0./s1

> <INCHI_KEY>
DGHHQBMTXTWTJV-BQAIUKQQSA-N

> <FORMULA>
C23H24ClN3O5

> <MOLECULAR_WEIGHT>
457.907

> <EXACT_MASS>
457.1404486

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8007295505894123

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8541517671666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-8-[(dimethylamino)methyl]-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 hydrochloride

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
-0.32705962786007664

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.715282344819846

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996184382296421

> <JCHEM_PKA_STRONGEST_BASIC>
9.745800864472384

> <JCHEM_POLAR_SURFACE_AREA>
103.20000000000002

> <JCHEM_REFRACTIVITY>
115.0161

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000322

> <NAME>
Topotecan hydrochloride

> <DRUG_DRUGBANK_ID>
DB01030

> <DRUG_NAME>
Topotecan

> <CAS_NUMBER>
119413-54-6

> <UNII>
956S425ZCY

$$$$