Mrv1652306031607012D          

 30 34  0  0  1  0            999 V2000
    0.1702    1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    1.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9838    0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.2588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2529    1.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9866   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    0.7301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6845    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127   -0.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    1.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -1.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961    0.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.8164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    0.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    1.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 12  1  1  1  0  0  0
 13  5  2  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18  6  2  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  8  1  0  0  0  0
 23 10  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25  2  1  0  0  0  0
 25 21  1  0  0  0  0
 26 11  1  0  0  0  0
 26 12  1  0  0  0  0
 12 27  1  6  0  0  0
 15 28  1  1  0  0  0
 16 29  1  6  0  0  0
 19 30  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043529

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C)OC=C(C(=O)OC)[C@@]2([H])C[C@]3([H])N(CCC4=C3NC3=CC=CC=C43)C[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1

> <INCHI_KEY>
GRTOGORTSDXSFK-XJTZBENFSA-N

> <FORMULA>
C21H24N2O3

> <MOLECULAR_WEIGHT>
352.434

> <EXACT_MASS>
352.178692641

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.65523094645695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.5527263909999993

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.374712669055025

> <JCHEM_PKA_STRONGEST_BASIC>
7.427996952925956

> <JCHEM_POLAR_SURFACE_AREA>
54.56

> <JCHEM_REFRACTIVITY>
99.83640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
ajamalicine

> <CAS>
483-04-5

$$$$