Mrv1652302241718342D          

 33 36  0  0  1  0            999 V2000
    1.9570   -2.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559   -1.4874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6038   -0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    0.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    1.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -0.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -1.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322   -1.0459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392   -0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    4.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    3.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -1.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  3 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002367

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=CC=CC1=C3CCNC(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O4.ClH/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22;/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3;1H/t25-;/m0./s1

> <INCHI_KEY>
SJKBXKKZBKCHET-UQIIZPHYSA-N

> <FORMULA>
C25H28ClN3O4

> <MOLECULAR_WEIGHT>
469.97

> <EXACT_MASS>
469.1768341

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.95426032750677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-19-ethyl-19-hydroxy-10-{2-[(propan-2-yl)amino]ethyl}-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>
2.68

> <JCHEM_LOGP>
1.6914409693431085

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.725570316976485

> <JCHEM_PKA_STRONGEST_BASIC>
10.242473586561466

> <JCHEM_POLAR_SURFACE_AREA>
91.76

> <JCHEM_REFRACTIVITY>
121.66290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19S)-19-ethyl-19-hydroxy-10-[2-(isopropylamino)ethyl]-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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002367

> <NAME>
Belotecan hydrochloride

> <DRUG_DRUGBANK_ID>
DB12459

> <DRUG_NAME>
Belotecan

> <CAS_NUMBER>
213819-48-8

> <UNII>
01DZ4127G7

$$$$