Mrv0541 08251414072D          

 39 45  0  0  0  0            999 V2000
    5.3368    2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799    3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7792    0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9289    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403   -0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530   -0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -1.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522    3.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453    3.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602    3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537    2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955    2.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054   -0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030    4.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355   -0.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    1.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    0.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657   -1.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    1.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -0.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18 16  2  0  0  0  0
 19  2  1  0  0  0  0
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 21  6  1  0  0  0  0
 21 14  1  0  0  0  0
 22  8  2  0  0  0  0
 22 20  1  0  0  0  0
 23  7  2  0  0  0  0
 24 15  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 25  1  0  0  0  0
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 39 31  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2527

> <DATABASE_NAME>
t3db

> <SMILES>
CC(OC(=O)C1=C(C)NC=C1C)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O)CCC1(C)C(CC=C32)C4

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3

> <INCHI_KEY>
ISNYUQWBWALXEY-UHFFFAOYSA-N

> <FORMULA>
C31H42N2O6

> <MOLECULAR_WEIGHT>
538.675

> <EXACT_MASS>
538.304287086

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.668514110605145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.1⁵,⁹.0¹,¹⁴.0²,¹¹.0⁶,¹¹]tricosa-2,21-dien-22-yl}ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.666903892999999

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.847455215900084

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.023409371006371

> <JCHEM_PKA_STRONGEST_BASIC>
8.606715977911877

> <JCHEM_POLAR_SURFACE_AREA>
104.25000000000001

> <JCHEM_REFRACTIVITY>
148.9009

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.1⁵,⁹.0¹,¹⁴.0²,¹¹.0⁶,¹¹]tricosa-2,21-dien-22-yl}ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2527

> <NAME>
Batrachotoxin

> <CAS>
23509-16-2

> <SYNONYMS>
BTX

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Frog/Toad Toxin; Animal Toxin; Natural Compound

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