Mrv1652307282022272D
62 64 0 0 1 0 999 V2000
0.6924 4.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4047 -3.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1743 1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 -2.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1955 -1.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5481 -4.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 4.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4636 3.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2841 3.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 2.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 -2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 -3.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3897 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4047 -1.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3097 2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7222 0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 -1.1814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8337 -3.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 -0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4203 -1.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1752 2.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5481 -3.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7067 0.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8337 -4.3709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7222 0.0561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7720 4.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9133 -4.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4843 -4.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9053 0.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5161 -3.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8841 -2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9515 3.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6160 3.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7955 3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4599 2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1988 -2.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0248 0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1988 -3.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6899 0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9449 1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4843 -2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7699 1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3574 0.3920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0718 -1.6705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0718 -0.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6593 -2.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2548 2.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7863 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3574 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0213 2.9905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7690 4.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8337 -1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9881 -1.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4573 0.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 -0.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1009 2.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3106 3.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0677 -1.8016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6223 0.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2749 -1.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 2 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
10 9 1 0 0 0 0
13 2 1 0 0 0 0
13 11 2 0 0 0 0
14 3 1 0 0 0 0
15 10 1 0 0 0 0
15 14 2 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
17 15 1 0 0 0 0
18 12 1 0 0 0 0
18 14 1 0 0 0 0
19 16 1 0 0 0 0
20 13 1 0 0 0 0
19 21 1 6 0 0 0
22 4 1 0 0 0 0
22 5 1 0 0 0 0
22 16 1 0 0 0 0
22 19 1 0 0 0 0
23 17 2 0 0 0 0
24 20 2 0 0 0 0
25 21 2 0 0 0 0
26 6 1 0 0 0 0
26 20 1 0 0 0 0
27 18 1 0 0 0 0
27 21 1 0 0 0 0
34 28 2 0 0 0 0
35 34 1 0 0 0 0
36 35 2 0 0 0 0
37 36 1 0 0 0 0
40 29 1 0 0 0 0
40 30 1 0 0 0 0
40 38 2 0 0 0 0
41 31 1 0 0 0 0
42 37 1 0 0 0 0
42 41 2 0 0 0 0
43 38 1 0 0 0 0
44 39 1 0 0 0 0
44 42 1 0 0 0 0
45 39 1 0 0 0 0
45 41 1 0 0 0 0
46 43 1 0 0 0 0
46 47 1 6 0 0 0
48 32 1 0 0 0 0
48 33 1 0 0 0 0
48 43 1 0 0 0 0
48 46 1 0 0 0 0
49 44 2 0 0 0 0
50 47 2 0 0 0 0
45 51 1 6 0 0 0
51 47 1 0 0 0 0
52 8 1 0 0 0 0
53 9 1 0 0 0 0
54 11 1 0 0 0 0
55 16 1 0 0 0 0
56 18 1 0 0 0 0
19 57 1 1 0 0 0
58 35 1 0 0 0 0
59 36 1 0 0 0 0
60 43 1 0 0 0 0
45 61 1 1 0 0 0
46 62 1 1 0 0 0
M END
> <DATABASE_ID>
CDB006319
> <DATABASE_NAME>
CDB
> <SMILES>
[H]\C(CC1=C(C)[C@]([H])(CC1=O)OC(=O)[C@]1([H])C([H])(C=C(C)C)C1(C)C)=C(\[H])C=C.[H]\C(CC1=C(C)C([H])(CC1=O)OC(=O)[C@]1([H])C([H])(C(\[H])=C(/C)C(=O)OC)C1(C)C)=C(\[H])C=C
> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5.C21H28O3/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6;1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3;7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+;9-8+/t16?,18?,19-;16?,18-,19-/m00/s1
> <INCHI_KEY>
VXSIXFKKSNGRRO-YWUDCVDHSA-N
> <FORMULA>
C43H56O8
> <MOLECULAR_WEIGHT>
700.913
> <EXACT_MASS>
700.397518763
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
107
> <JCHEM_AVERAGE_POLARIZABILITY>
40.764283319650545
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate; 2-methyl-4-oxo-3-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate
> <ALOGPS_LOGP>
4.25
> <JCHEM_LOGP>
4.1543261393333335
> <ALOGPS_LOGS>
-4.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088143422797106
> <JCHEM_PKA_STRONGEST_BASIC>
-5.899382667890335
> <JCHEM_POLAR_SURFACE_AREA>
69.67
> <JCHEM_REFRACTIVITY>
105.51489999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.73e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate; 2-methyl-4-oxo-3-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006319
> <GENERIC_NAME>
Pyrethrins
$$$$