PC-Compounds ::= {
{
id {
id cid 10856614
},
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,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15
},
aid2 {
2,
3,
6,
9,
4,
8,
16,
7,
17,
18,
5,
19,
20,
7,
12,
21,
10,
22,
23,
24,
25,
11,
13,
26,
27,
28,
11,
29,
30,
31,
14,
15,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 3,
bottom 6,
below 9,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 2,
above 1,
top 4,
bottom 8,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 7,
bottom 12,
below 21,
parity clockwise,
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 {
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 6358, 10, -3 },
{ 3732, 10, -3 },
{ 6358, 10, -3 },
{ 54641, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 2866, 10, -3 },
{ 63465, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 54576, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 3732, 10, -3 },
{ 59534, 10, -4 },
{ 67517, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 74732, 10, -4 },
{ 7875, 10, -3 },
{ 77998, 10, -4 },
{ 69664, 10, -4 },
{ 63393, 10, -4 },
{ 57265, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3403, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ -7673, 10, -4 },
{ 2327, 10, -4 },
{ -12673, 10, -4 },
{ 7327, 10, -4 },
{ 2327, 10, -4 },
{ -1302, 10, -3 },
{ -7673, 10, -4 },
{ 7674, 10, -4 },
{ -17673, 10, -4 },
{ -7881, 10, -4 },
{ 2535, 10, -4 },
{ 7327, 10, -4 },
{ 17673, 10, -4 },
{ 2327, 10, -4 },
{ 17327, 10, -4 },
{ 10827, 10, -4 },
{ -17422, 10, -4 },
{ -17422, 10, -4 },
{ 12076, 10, -4 },
{ 12076, 10, -4 },
{ 8527, 10, -4 },
{ -17718, 10, -4 },
{ -1781, 10, -3 },
{ -6596, 10, -4 },
{ -13499, 10, -4 },
{ -17673, 10, -4 },
{ -23873, 10, -4 },
{ -17673, 10, -4 },
{ -13718, 10, -4 },
{ -682, 10, -3 },
{ 5656, 10, -4 },
{ 17745, 10, -4 },
{ 23873, 10, -4 },
{ 17601, 10, -4 },
{ 7696, 10, -4 },
{ -773, 10, -4 },
{ -3042, 10, -4 },
{ 20427, 10, -4 },
{ 20427, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up
},
aid1 {
1,
2,
5
},
aid2 {
9,
16,
12
}
}
}
}
}
},
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 { 297, 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 0
},
{
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 0
},
{
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 '00000371E07000000000000000000000000000000000000000003040
00000000000000800000001800000000000F008000000200000000008002204200000000002000
000008000000080000020001000000000080000800030080C00F80000000000000008000040000
200000000000000000'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 "(3R,4aR,8aR)-3-isopropenyl-5,8a-dimethyl-2,3,4,4a,7,8-hexa
hydro-1H-naphthalene"
},
{
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 "(3R,4aR,8aR)-5,8a-dimethyl-3-(1-methylethenyl)-2,3,4,4a,7,
8-hexahydro-1H-naphthalene"
},
{
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 "(3R,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene"
},
{
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 "(3R,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-h
exahydro-1H-naphthalene"
},
{
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 "(3R,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-h
exahydro-1H-naphthalene"
},
{
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 "(3R,4aR,8aR)-3-isopropenyl-5,8a-dimethyl-2,3,4,4a,7,8-hexa
hydro-1H-naphthalene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13
/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OZQAPQSEYFAMCY-QLFBSQMISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 52, 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 "204.187800766"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H24"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "204.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CCCC2(C1CC(CC2)C(=C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C"
},
{
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 { 0, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "204.187800766"
}
},
count {
heavy-atom 15,
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
}
}
}