Mrv0541 08221314212D          

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M  END
> <DATABASE_ID>
DBSALT000103

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC1=C2C=C(OC(=O)N3CCC(CC3)N3CCCCC3)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N4O6.ClH/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/t33-;/m0./s1

> <INCHI_KEY>
GURKHSYORGJETM-WAQYZQTGSA-N

> <FORMULA>
C33H39ClN4O6

> <MOLECULAR_WEIGHT>
623.139

> <EXACT_MASS>
622.255812707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9972392816422452

> <JCHEM_AVERAGE_POLARIZABILITY>
66.01884750629749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl [1,4'-bipiperidine]-1'-carboxylate hydrochloride

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
2.776473122999999

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.713039193992351

> <JCHEM_PKA_STRONGEST_BASIC>
9.47030373930492

> <JCHEM_POLAR_SURFACE_AREA>
112.51000000000002

> <JCHEM_REFRACTIVITY>
161.3303

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000103

> <NAME>
Irinotecan hydrochloride

> <DRUG_DRUGBANK_ID>
DB00762

> <DRUG_NAME>
Irinotecan

> <CAS_NUMBER>
100286-90-6

> <UNII>
06X131E4OE

$$$$