Mrv0541 01291301182D          

 46 55  0  0  0  0            999 V2000
   -3.1036   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3891   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6746   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8180   -8.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -8.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -6.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -7.8375    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5325   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -9.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325   -9.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9602   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -4.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5065   -4.4197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2210   -4.0072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2210   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -4.4197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9224   -5.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -5.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -5.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -4.4196    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6369   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -5.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -5.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -7.9428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 14  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
 11 15  1  6  0  0  0
  9 16  1  1  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  1  1  0  0  0
 16 22  1  1  0  0  0
 16 23  1  0  0  0  0
 21 22  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 33  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 37 31  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 26 38  1  0  0  0  0
 34 38  1  6  0  0  0
 32 39  1  1  0  0  0
 25 40  1  0  0  0  0
 35 41  2  0  0  0  0
 30 42  1  1  0  0  0
 39 43  1  1  0  0  0
 39 44  1  0  0  0  0
 42 43  1  1  0  0  0
 31 45  1  1  0  0  0
 22 36  1  0  0  0  0
 22 46  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB017975

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]1(C[C@@]23[C@H]4OC5=C2C(C[C@@H](N1C)C3=CC=C4OC)=CC=C5OC)C1=C[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@@H](O5)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/t21-,22+,26-,32+,33+,34+,35+,36-/m1/s1

> <INCHI_KEY>
JQGBUIZIHWUPHT-CSVNJIPGSA-N

> <FORMULA>
C36H36N2O7

> <MOLECULAR_WEIGHT>
608.6802

> <EXACT_MASS>
608.252251516

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
64.03255406548271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-15-[(1S,3S,5R,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-3-yl]-10,17-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-one

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.2680353866666656

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.15115687584819

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.461716571151368

> <JCHEM_PKA_STRONGEST_BASIC>
10.745779962022077

> <JCHEM_POLAR_SURFACE_AREA>
100.93000000000002

> <JCHEM_REFRACTIVITY>
168.69919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17S)-15-[(1S,3S,5R,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-3-yl]-10,17-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017975

> <GENERIC_NAME>
Somniferine

$$$$