Mrv1652310211600402D          

 27 31  0  0  1  0            999 V2000
    5.4176   -1.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -0.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0645    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    1.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -0.8093    0.0000 O   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
 23 26  1  0  0  0  0
  3 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12515

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1

> <INCHI_KEY>
FUXVKZWTXQUGMW-FQEVSTJZSA-N

> <FORMULA>
C20H17N3O4

> <MOLECULAR_WEIGHT>
363.373

> <EXACT_MASS>
363.121906039

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.87144772510919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-8-amino-19-ethyl-19-hydroxy-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>
1.35

> <JCHEM_LOGP>
0.391317284

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.710530193261718

> <JCHEM_PKA_STRONGEST_BASIC>
3.9144057675558748

> <JCHEM_POLAR_SURFACE_AREA>
105.75

> <JCHEM_REFRACTIVITY>
99.19290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19S)-8-amino-19-ethyl-19-hydroxy-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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12515

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
9-aminocamptothecin

> <SYNONYMS>
Aminocamptothecin

$$$$