1030
  Mrv0541 02231215112D          

 31 35  0  0  1  0            999 V2000
    5.5924    3.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    1.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    2.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526    3.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -3.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    1.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044   -0.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    2.7108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5793    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    2.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793    1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366    3.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957   -1.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -2.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -3.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -3.6070    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
  9  2  1  1  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
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 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 18 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01030

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N3O5/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/t23-/m0/s1

> <INCHI_KEY>
UCFGDBYHRUNTLO-QHCPKHFHSA-N

> <FORMULA>
C23H23N3O5

> <MOLECULAR_WEIGHT>
421.4458

> <EXACT_MASS>
421.163770861

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8007295505894152

> <JCHEM_AVERAGE_POLARIZABILITY>
44.85931866430258

> <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),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
-0.3270596278600781

> <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>
9.745800864472388

> <JCHEM_POLAR_SURFACE_AREA>
103.19999999999999

> <JCHEM_REFRACTIVITY>
115.0161

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01030

> <SECONDARY_ACCESSION_NUMBERS>
APRD00687

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Topotecan

> <SYNONYMS>
9-[(dimethylamino)methyl]-10-hydroxy-(4S)-camptothecin; Topotecan; Topotecane; Topotecanum

> <PRODUCTS>
Hycamtin; Mylan-topotecan Hydrochloride for Injection; PMS-topotecan; Potactasol; Teva-topotecan; Topotecan; Topotecan Actavis; Topotecan Hospira; Topotecan Hydrochloride; Topotecan Hydrochloride for Injection; Topotecan Injection; Topotecan Teva; Topotecan for Injection; Topotecan hydrochloride

> <SALTS>
Topotecan hydrochloride

$$$$