PC-Compounds ::= {
{
id {
id cid 227829
},
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,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16
},
aid2 {
12,
42,
5,
8,
12,
17,
4,
5,
6,
7,
10,
18,
19,
11,
13,
20,
9,
14,
21,
9,
22,
23,
24,
25,
11,
26,
27,
28,
29,
15,
16,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
single,
single,
single,
double,
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 5,
top 8,
bottom 12,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 13,
bottom 11,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 14,
bottom 9,
below 21,
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 {
{ 26126, 10, -4 },
{ 38674, 10, -4 },
{ 56261, 10, -4 },
{ 56311, 10, -4 },
{ 48412, 10, -4 },
{ 65708, 10, -4 },
{ 48524, 10, -4 },
{ 3438, 10, -3 },
{ 38764, 10, -4 },
{ 65788, 10, -4 },
{ 71584, 10, -4 },
{ 324, 10, -2 },
{ 68767, 10, -4 },
{ 50798, 10, -4 },
{ 24613, 10, -4 },
{ 40187, 10, -4 },
{ 30232, 10, -4 },
{ 5324, 10, -3 },
{ 45694, 10, -4 },
{ 61312, 10, -4 },
{ 44162, 10, -4 },
{ 29513, 10, -4 },
{ 29552, 10, -4 },
{ 32726, 10, -4 },
{ 38794, 10, -4 },
{ 63306, 10, -4 },
{ 71177, 10, -4 },
{ 76213, 10, -4 },
{ 76172, 10, -4 },
{ 7467, 10, -3 },
{ 70664, 10, -4 },
{ 62864, 10, -4 },
{ 4476, 10, -3 },
{ 52207, 10, -4 },
{ 56835, 10, -4 },
{ 20723, 10, -4 },
{ 19785, 10, -4 },
{ 28502, 10, -4 },
{ 44077, 10, -4 },
{ 45015, 10, -4 },
{ 36297, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 22754, 10, -4 },
{ 718, 10, -3 },
{ 3258, 10, -4 },
{ -6742, 10, -4 },
{ 9454, 10, -4 },
{ 6352, 10, -4 },
{ -13016, 10, -4 },
{ -1851, 10, -4 },
{ -10839, 10, -4 },
{ -9742, 10, -4 },
{ -1666, 10, -4 },
{ 14967, 10, -4 },
{ 15873, 10, -4 },
{ -22754, 10, -4 },
{ 8693, 10, -4 },
{ 21241, 10, -4 },
{ 6186, 10, -4 },
{ 13343, 10, -4 },
{ 15026, 10, -4 },
{ 10724, 10, -4 },
{ -17422, 10, -4 },
{ 199, 10, -3 },
{ -5741, 10, -4 },
{ -12249, 10, -4 },
{ -17039, 10, -4 },
{ -15424, 10, -4 },
{ -12808, 10, -4 },
{ -579, 10, -3 },
{ 2504, 10, -4 },
{ 13976, 10, -4 },
{ 21776, 10, -4 },
{ 1777, 10, -3 },
{ -24164, 10, -4 },
{ -28792, 10, -4 },
{ -21344, 10, -4 },
{ 13521, 10, -4 },
{ 4803, 10, -4 },
{ 3865, 10, -4 },
{ 16413, 10, -4 },
{ 2513, 10, -3 },
{ 26069, 10, -4 },
{ 21799, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up
},
aid1 {
2,
6,
7
},
aid2 {
17,
13,
14
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 301, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 1
},
{
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 "2021.10.14"
},
value binary '00000371E07020000000000000000000000000000001000000000000
00000400000000C00000001A00000800000D448080000200000002008002004000000000002000
0000080000000800000200000000400004800008000380C0F00E80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen
-5-yl]propan-2-ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen
-5-yl]-2-propanol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,
6,7,8-octahydroazulen-5-yl]propan-2-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen
-5-yl]propan-2-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen
-5-yl]propan-2-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen
-5-yl]propan-2-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(1
0)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "TWVJWDMOZJXUID-SDDRHHMPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 31, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "222.198365449"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H26O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "222.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC(CC2=C1CCC2C)C(C)(C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(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 "2021.10.14"
},
value fval { 202, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "222.198365449"
}
},
count {
heavy-atom 16,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}