PC-Compounds ::= {
{
id {
id cid 6419725
},
atoms {
aid {
1,
2,
3,
4,
5,
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element {
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h
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},
bonds {
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1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
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32,
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33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
40
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aid2 {
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5,
11,
41,
4,
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43,
9,
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45,
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12,
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14,
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21,
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22,
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39,
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40,
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single,
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single,
single,
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single,
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double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 1,
top 11,
bottom 5,
below 41,
parity counterclockwise,
type tetrahedral
},
planar {
left 11,
ltop 2,
lbottom 55,
right 19,
rtop 69,
rbottom 22,
parity opposite,
type planar
},
planar {
left 20,
ltop 13,
lbottom 70,
right 23,
rtop 74,
rbottom 25,
parity opposite,
type planar
},
planar {
left 22,
ltop 19,
lbottom 24,
right 26,
rtop 78,
rbottom 29,
parity opposite,
type planar
},
planar {
left 25,
ltop 23,
lbottom 27,
right 28,
rtop 82,
rbottom 30,
parity opposite,
type planar
},
planar {
left 29,
ltop 26,
lbottom 83,
right 31,
rtop 85,
rbottom 32,
parity opposite,
type planar
},
planar {
left 30,
ltop 28,
lbottom 84,
right 33,
rtop 86,
rbottom 34,
parity opposite,
type planar
},
planar {
left 32,
ltop 31,
lbottom 35,
right 36,
rtop 90,
rbottom 39,
parity opposite,
type planar
},
planar {
left 34,
ltop 33,
lbottom 38,
right 37,
rtop 91,
rbottom 40,
parity opposite,
type planar
},
planar {
left 39,
ltop 36,
lbottom 95,
right 40,
rtop 96,
rbottom 37,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
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3,
4,
5,
6,
7,
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10,
11,
12,
13,
14,
15,
16,
17,
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19,
20,
21,
22,
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92,
93,
94,
95,
96
},
conformers {
{
x {
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{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
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{ -456, 10, -2 },
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{ 306, 10, -2 },
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{ 94, 10, -2 },
{ 17869, 10, -4 },
{ 6, 10, -2 },
{ -6, 10, -2 }
},
style {
annotation {
wedge-up
},
aid1 {
2
},
aid2 {
11
}
}
}
}
}
},
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 { 12, 10, 2 }
},
{
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,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 10
},
{
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 '00000371F07C00000000000000000000000000000000000000002040
00000000000000000000001800000000000F008000000200000000008002204200000000002000
000808000000080800020001000000000080000880030080C00F80000000000000000000000000
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 "1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12
,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,
11,13,15,17-nonaenyl]cyclohexene"
},
{
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 "1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12
,16-tetramethyl-18-[(1R)-2,6,6-trimethyl-1-cyclohex-2-enyl]octadeca-1,3,5,7,9,
11,13,15,17-nonaenyl]cyclohexene"
},
{
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 "1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl
-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15
,17-nonaenyl]cyclohexene"
},
{
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 "1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12
,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,
11,13,15,17-nonaenyl]cyclohexene"
},
{
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 "1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12
,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,
11,13,15,17-nonaenyl]cyclohexene"
},
{
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 "1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12
,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,
11,13,15,17-nonaenyl]cyclohexene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29
-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h1
1-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-2
6+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ANVAOWXLWRTKGA-NTXLUARGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 136, 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 "536.438201786"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C40H56"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "536.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=
CCCC2(C)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=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\
C)/C=C/[C@H]2C(=CCCC2(C)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 "536.438201786"
}
},
count {
heavy-atom 40,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 9,
bond-chiral-def 9,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}