PC-Compounds ::= {
{
id {
id cid 10954687
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15
},
aid2 {
2,
3,
4,
16,
6,
7,
11,
5,
10,
17,
8,
13,
14,
6,
9,
18,
19,
20,
8,
21,
22,
23,
24,
12,
25,
26,
12,
15,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 3,
bottom 4,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 2,
above 1,
top 7,
bottom 6,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 1,
top 10,
bottom 5,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 9,
bottom 6,
below 18,
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
},
conformers {
{
x {
{ 43923, 10, -4 },
{ 52013, 10, -4 },
{ 35833, 10, -4 },
{ 47019, 10, -4 },
{ 38923, 10, -4 },
{ 48923, 10, -4 },
{ 6004, 10, -3 },
{ 5696, 10, -3 },
{ 30865, 10, -4 },
{ 25892, 10, -4 },
{ 60103, 10, -4 },
{ 22828, 10, -4 },
{ 47036, 10, -4 },
{ 37514, 10, -4 },
{ 2, 10, 0 },
{ 37053, 10, -4 },
{ 33196, 10, -4 },
{ 41539, 10, -4 },
{ 54987, 10, -4 },
{ 48275, 10, -4 },
{ 657, 10, -2 },
{ 63151, 10, -4 },
{ 56314, 10, -4 },
{ 63024, 10, -4 },
{ 35005, 10, -4 },
{ 2671, 10, -3 },
{ 63747, 10, -4 },
{ 65119, 10, -4 },
{ 56459, 10, -4 },
{ 19727, 10, -4 },
{ 17163, 10, -4 },
{ 40836, 10, -4 },
{ 47047, 10, -4 },
{ 53236, 10, -4 },
{ 35588, 10, -4 },
{ 31621, 10, -4 },
{ 3944, 10, -3 },
{ 13835, 10, -4 },
{ 22512, 10, -4 }
},
y {
{ -882, 10, -4 },
{ 4996, 10, -4 },
{ 4996, 10, -4 },
{ -10328, 10, -4 },
{ 14506, 10, -4 },
{ 14506, 10, -4 },
{ -868, 10, -4 },
{ -1032, 10, -3 },
{ 20328, 10, -4 },
{ 5021, 10, -4 },
{ 10874, 10, -4 },
{ 14478, 10, -4 },
{ -20328, 10, -4 },
{ -13435, 10, -4 },
{ -3058, 10, -4 },
{ -5887, 10, -4 },
{ -3085, 10, -4 },
{ 22594, 10, -4 },
{ 15795, 10, -4 },
{ 20672, 10, -4 },
{ -3398, 10, -4 },
{ 4495, 10, -4 },
{ -16486, 10, -4 },
{ -11611, 10, -4 },
{ 24944, 10, -4 },
{ 2493, 10, -3 },
{ 5858, 10, -4 },
{ 14518, 10, -4 },
{ 15889, 10, -4 },
{ 19847, 10, -4 },
{ 11958, 10, -4 },
{ -20339, 10, -4 },
{ -26528, 10, -4 },
{ -20318, 10, -4 },
{ -7542, 10, -4 },
{ -15361, 10, -4 },
{ -19328, 10, -4 },
{ -24, 10, -2 },
{ -8727, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
1,
2,
3,
5
},
aid2 {
16,
11,
17,
18
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 312, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07000000000000000000000000000000001830600000000
00000000183000000000001800000000000F008000000200000000008002004200000000002000
000000000000080000020001000000000080000000010080C00F80000000000000000000000000
000001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3aS,3bS,6aS,7aS)-4,4,6a-trimethyl-3-methylene-1,2,3a,3b,5
,6,7,7a-octahydrocyclopenta[a]pentalene"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3aS,3bS,6aS,7aS)-4,4,6a-trimethyl-3-methylene-1,2,3a,3b,5
,6,7,7a-octahydrocyclopenta[a]pentalene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3aS,3bS,6aS,7aS)-4,4,6a-trimethyl-3-methylidene-1,2,3a,3b,
5,6,7,7a-octahydrocyclopenta[a]pentalene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3aS,3bS,6aS,7aS)-4,4,6a-trimethyl-3-methylidene-1,2,3a,3b
,5,6,7,7a-octahydrocyclopenta[a]pentalene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3aS,3bS,6aS,7aS)-4,4,6a-trimethyl-3-methylidene-1,2,3a,3b
,5,6,7,7a-octahydrocyclopenta[a]pentalene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3aS,3bS,6aS,7aS)-4,4,6a-trimethyl-3-methylene-1,2,3a,3b,5
,6,7,7a-octahydrocyclopenta[a]pentalene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H24/c1-10-5-6-11-9-15(4)8-7-14(2,3)13(15)12(10
)11/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YZTNUNFLAAHBMK-ABHRYQDASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 49, 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 "204.187800766"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H24"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "204.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(CCC2(C1C3C(C2)CCC3=C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@]12CCC([C@@H]1[C@@H]3[C@H](C2)CCC3=C)(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "204.187800766"
}
},
count {
heavy-atom 15,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}