Mrv0541 08291401012D          

 47 58  0  0  0  0            999 V2000
    1.2630    6.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -2.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    5.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306    5.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    3.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    3.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283    4.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    4.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    3.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    5.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696    4.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    4.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    2.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    1.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    2.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    2.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    2.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    4.7953    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6233   -0.2783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2434    2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    5.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.3677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 25  5  2  0  0  0  0
 25 23  1  0  0  0  0
 26  6  2  0  0  0  0
 26 24  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28 20  1  0  0  0  0
 28 26  1  0  0  0  0
 29 11  2  0  0  0  0
 30 12  2  0  0  0  0
 31 21  2  0  0  0  0
 31 27  1  0  0  0  0
 32 22  2  0  0  0  0
 32 28  1  0  0  0  0
 33 13  2  0  0  0  0
 33 30  1  0  0  0  0
 34 14  2  0  0  0  0
 34 29  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 15  1  0  0  0  0
 37 29  1  0  0  0  0
 37 35  1  0  0  0  0
 38 16  1  0  0  0  0
 38 30  1  0  0  0  0
 38 36  1  0  0  0  0
 39 31  1  0  0  0  0
 39 37  1  0  0  0  0
 40 32  1  0  0  0  0
 40 38  1  0  0  0  0
 41 21  1  0  0  0  0
 41 33  1  0  0  0  0
 41 40  1  0  0  0  0
 42 22  1  0  0  0  0
 42 34  1  0  0  0  0
 42 39  1  0  0  0  0
 43  3  1  0  0  0  0
 43 17  1  0  0  0  0
 43 23  1  0  0  0  0
 43 35  1  0  0  0  0
 44  4  1  0  0  0  0
 44 18  1  0  0  0  0
 44 24  1  0  0  0  0
 44 36  1  0  0  0  0
 45 39  1  0  0  0  0
 45 40  1  0  0  0  0
 46  5  1  0  0  0  0
 47  6  1  0  0  0  0
M  CHG  2  43   1  44   1
M  END
> <DATABASE_ID>
T3D4068

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C)=C1\C[N+]2(C)CCC34C2CC1C1=CN2C5=CC=CC=C5C56CC[N+]7(C)C\C(=C(\[H])C)C(CC57)C5=CN(C7=CC=CC=C37)C41OC265

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5+,26-6+

> <INCHI_KEY>
DWELRYDMYVJVSL-GQBJSJAWSA-N

> <FORMULA>
C40H44N4O

> <MOLECULAR_WEIGHT>
596.8025

> <EXACT_MASS>
596.35041489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.7530151558532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(30Z,38Z)-30,38-diethylidene-16,32-dimethyl-10-oxa-8,16,26,32-tetraazadodecacyclo[27.5.2.2¹³,¹⁶.1⁸,¹².0¹,⁹.0²,⁷.0⁹,²⁸.0¹¹,¹⁹.0¹¹,²⁶.0¹⁵,¹⁹.0²⁰,²⁵.0³²,³⁵]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene-16,32-diium

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
-2.3882521326101562

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-4.114069983829551

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
204.19029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(30Z,38Z)-30,38-diethylidene-16,32-dimethyl-10-oxa-8,16,26,32-tetraazadodecacyclo[27.5.2.2¹³,¹⁶.1⁸,¹².0¹,⁹.0²,⁷.0⁹,²⁸.0¹¹,¹⁹.0¹¹,²⁶.0¹⁵,¹⁹.0²⁰,²⁵.0³²,³⁵]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene-16,32-diium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4068

> <NAME>
C-Curarine

> <CAS>
7168-64-1

> <SYNONYMS>
C-Curarine I

> <TYPES>
Organic Compound; Amine; Ether; Plant Toxin; Natural Compound

$$$$