PC-Compounds ::= {
{
id {
id cid 94174
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42
},
element {
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16
},
aid2 {
9,
42,
3,
4,
5,
17,
4,
12,
13,
7,
18,
6,
8,
19,
9,
10,
20,
11,
21,
22,
14,
15,
23,
11,
16,
14,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 4,
bottom 5,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 4,
above 2,
top 7,
bottom 3,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 2,
top 6,
bottom 8,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 9,
bottom 10,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 14,
bottom 15,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 11,
bottom 6,
below 16,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42
},
conformers {
{
x {
{ 40037, 10, -4 },
{ 45037, 10, -4 },
{ 53302, 10, -4 },
{ 54047, 10, -4 },
{ 36027, 10, -4 },
{ 33802, 10, -4 },
{ 56272, 10, -4 },
{ 2748, 10, -3 },
{ 40037, 10, -4 },
{ 23899, 10, -4 },
{ 50037, 10, -4 },
{ 63274, 10, -4 },
{ 47668, 10, -4 },
{ 2, 10, 0 },
{ 26567, 10, -4 },
{ 32219, 10, -4 },
{ 41936, 10, -4 },
{ 62452, 10, -4 },
{ 36398, 10, -4 },
{ 30451, 10, -4 },
{ 61858, 10, -4 },
{ 60138, 10, -4 },
{ 32723, 10, -4 },
{ 25085, 10, -4 },
{ 17972, 10, -4 },
{ 55623, 10, -4 },
{ 48657, 10, -4 },
{ 6281, 10, -3 },
{ 69456, 10, -4 },
{ 63737, 10, -4 },
{ 42546, 10, -4 },
{ 44176, 10, -4 },
{ 52791, 10, -4 },
{ 14584, 10, -4 },
{ 1643, 10, -3 },
{ 20393, 10, -4 },
{ 26, 10, -1 },
{ 32741, 10, -4 },
{ 36084, 10, -4 },
{ 27371, 10, -4 },
{ 28353, 10, -4 },
{ 45406, 10, -4 }
},
y {
{ 21353, 10, -4 },
{ -10553, 10, -4 },
{ -16191, 10, -4 },
{ -6214, 10, -4 },
{ -6214, 10, -4 },
{ 3535, 10, -4 },
{ 3535, 10, -4 },
{ -11291, 10, -4 },
{ 11353, 10, -4 },
{ 44, 10, -2 },
{ 11353, 10, -4 },
{ -16938, 10, -4 },
{ -24453, 10, -4 },
{ -4744, 10, -4 },
{ -21249, 10, -4 },
{ 17588, 10, -4 },
{ -15922, 10, -4 },
{ -748, 10, -3 },
{ -14706, 10, -4 },
{ 11347, 10, -4 },
{ 845, 10, -4 },
{ 8382, 10, -4 },
{ -14601, 10, -4 },
{ 10486, 10, -4 },
{ 6219, 10, -4 },
{ 14043, 10, -4 },
{ 17398, 10, -4 },
{ -23121, 10, -4 },
{ -17402, 10, -4 },
{ -10756, 10, -4 },
{ -20961, 10, -4 },
{ -29576, 10, -4 },
{ -27946, 10, -4 },
{ -1726, 10, -4 },
{ -9813, 10, -4 },
{ -20682, 10, -4 },
{ -27423, 10, -4 },
{ -21815, 10, -4 },
{ 22436, 10, -4 },
{ 21454, 10, -4 },
{ 12741, 10, -4 },
{ 24453, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
2,
4,
5,
6,
8,
9
},
aid2 {
3,
18,
19,
20,
15,
1
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 309, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07020000000000000000000000018000001800000000000
00000600180000C00000001A00000800000F448080000200000002000000000000000000000000
0000000000000000000200000000400004000000000180C0F00F80000000000000000000000000
000001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1aR,4S,4aS,7R,7aS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b
-octahydro-1aH-cyclopropa[e]azulen-4-ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1aR,4S,4aS,7R,7aS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b
-octahydro-1aH-cyclopropa[e]azulen-4-ol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1aR,4S,4aS,7R,7
aS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-
octahydro-1aH-cyclopropa[e]azulen-4-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1aR,4S,4aS,7R,7aS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b
-octahydro-1aH-cyclopropa[e]azulen-4-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1aR,4S,4aS,7R,7aS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b
-octahydro-1aH-cyclopropa[e]azulen-4-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1aR,4S,4aS,7R,7aS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b
-octahydro-1aH-cycloprop[e]azulen-4-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(1
0,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13?,15+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AYXPYQRXGNDJFU-OMDCQRFSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "222.198365449"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H26O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "222.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCC2C1C3C(C3(C)C)CCC2(C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1CC[C@H]2[C@@H]1C3[C@H](C3(C)C)CC[C@]2(C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 202, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "222.198365449"
}
},
count {
heavy-atom 16,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}