Mrv1572004221605322D          

 29 33  0  0  1  0            999 V2000
   -0.1566    2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2575    0.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -0.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    1.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -1.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  4  1  0  0  0  0
 14 11  2  0  0  0  0
 15  5  2  0  0  0  0
 15 11  1  0  0  0  0
 16  7  2  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 20  2  1  6  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 21 17  2  0  0  0  0
 22  8  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 20 26  1  1  0  0  0
 27 23  2  0  0  0  0
 28 23  2  0  0  0  0
 29  9  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019227

> <DATABASE_NAME>
chemdb

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC=C4N(=O)=O)N=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1

> <INCHI_KEY>
VHXNKPBCCMUMSW-FQEVSTJZSA-N

> <FORMULA>
C20H15N3O6

> <MOLECULAR_WEIGHT>
393.355

> <EXACT_MASS>
393.096085215

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
39.029661224322275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.160227427333334

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.473303574094633

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.625610602388566

> <JCHEM_PKA_STRONGEST_BASIC>
0.5156232802635499

> <JCHEM_POLAR_SURFACE_AREA>
125.55

> <JCHEM_REFRACTIVITY>
101.81719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Rubitecan

> <CAS>
91421-42-0

$$$$