Mrv1652303082006162D          

 25 29  0  0  0  0            999 V2000
   -0.4954   -1.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -1.1464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1218   -0.6615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164   -0.0299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1483    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -1.8953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7218   -2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391   -1.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949   -1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    0.6607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5669    0.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    1.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
 12  3  1  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  5  6  1  0  0  0  0
  7  2  1  0  0  0  0
  2 13  1  6  0  0  0
  5  4  1  0  0  0  0
 11  8  1  0  0  0  0
  7  8  1  0  0  0  0
 12 11  1  0  0  0  0
 10 11  2  0  0  0  0
  9 10  1  0  0  0  0
 14  1  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 15  1  0  0  0  0
 16 15  2  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
  8 21  1  1  0  0  0
  4 21  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030270

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C(=O)[C@]1([H])[C@@H]2CC3=C(NC4=C3C=CC=C4)[C@]3([H])C[C@H]1\C(CN23)=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1

> <INCHI_KEY>
MHASSCPGKAMILD-MIOJWWSHSA-N

> <FORMULA>
C19H20N2O

> <MOLECULAR_WEIGHT>
292.3749

> <EXACT_MASS>
292.157563272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.13974889256542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S,13S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.458632152

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.185850226852736

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.290052809775592

> <JCHEM_PKA_STRONGEST_BASIC>
5.754158195027056

> <JCHEM_POLAR_SURFACE_AREA>
36.1

> <JCHEM_REFRACTIVITY>
88.1798

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,13S,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.0^{2,10}.0^{4,9}.0^{12,17}]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB030270

> <GENERIC_NAME>
16-epivellosimine

$$$$