Mrv1652306031606252D          

 31 36  0  0  0  0            999 V2000
    5.6067    2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    3.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949    4.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505    2.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601    5.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    3.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    3.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    3.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    0.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    4.4524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    5.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    3.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    4.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    4.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885    3.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21 11  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23  3  1  0  0  0  0
 23  8  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 12  2  0  0  0  0
 26 15  2  0  0  0  0
 27 15  1  0  0  0  0
 28 19  2  0  0  0  0
 29 24  2  0  0  0  0
 30 24  2  0  0  0  0
 31  4  1  0  0  0  0
 31 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042917

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CC1OCC=C2CN3CCC45C3CC2C1C4NC1=C(C(=O)C(=O)C=C51)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)

> <INCHI_KEY>
IVEMPCACOMNRGI-UHFFFAOYSA-N

> <FORMULA>
C21H21N3O7

> <MOLECULAR_WEIGHT>
427.413

> <EXACT_MASS>
427.137950028

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.99309818611019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.0^{4,12}.0^{4,21}.0^{5,10}.0^{13,19}]docosa-5,9,17-trien-14-yl}acetic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-3.430099386897095

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.170485813628165

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6146712426443677

> <JCHEM_PKA_STRONGEST_BASIC>
8.483064837885456

> <JCHEM_POLAR_SURFACE_AREA>
141.75999999999996

> <JCHEM_REFRACTIVITY>
108.15239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.0^{4,12}.0^{4,21}.0^{5,10}.0^{13,19}]docosa-5,9,17-trien-14-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
cacotheline

> <CAS>
561-20-6

$$$$