PC-Compounds ::= {
{
id {
id cid 439513
},
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,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
element {
c,
c,
c,
c,
c,
c,
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,
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,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21
},
aid2 {
2,
3,
10,
22,
4,
11,
23,
5,
8,
24,
7,
9,
15,
6,
14,
17,
12,
16,
25,
13,
18,
26,
9,
27,
28,
29,
30,
12,
31,
32,
13,
33,
34,
35,
36,
37,
38,
19,
39,
40,
41,
42,
43,
20,
44,
45,
46,
47,
48,
21,
49,
50,
20,
51,
52,
53,
54,
55,
56,
57
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 3,
bottom 10,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 2,
above 1,
top 4,
bottom 11,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 1,
top 5,
bottom 8,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 2,
top 7,
bottom 9,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 14,
bottom 6,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 16,
bottom 12,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 18,
bottom 13,
below 26,
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,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 56591, 10, -4 },
{ 65251, 10, -4 },
{ 47931, 10, -4 },
{ 65251, 10, -4 },
{ 38831, 10, -4 },
{ 38751, 10, -4 },
{ 74714, 10, -4 },
{ 47931, 10, -4 },
{ 56591, 10, -4 },
{ 56752, 10, -4 },
{ 74714, 10, -4 },
{ 47771, 10, -4 },
{ 8055, 10, -3 },
{ 29562, 10, -4 },
{ 65251, 10, -4 },
{ 29396, 10, -4 },
{ 38908, 10, -4 },
{ 7782, 10, -3 },
{ 20084, 10, -4 },
{ 2, 10, 0 },
{ 87605, 10, -4 },
{ 63985, 10, -4 },
{ 66151, 10, -4 },
{ 55292, 10, -4 },
{ 38783, 10, -4 },
{ 80838, 10, -4 },
{ 4581, 10, -3 },
{ 41825, 10, -4 },
{ 60576, 10, -4 },
{ 52606, 10, -4 },
{ 58932, 10, -4 },
{ 62843, 10, -4 },
{ 72203, 10, -4 },
{ 80087, 10, -4 },
{ 43798, 10, -4 },
{ 51781, 10, -4 },
{ 85158, 10, -4 },
{ 85158, 10, -4 },
{ 33645, 10, -4 },
{ 25663, 10, -4 },
{ 71451, 10, -4 },
{ 65251, 10, -4 },
{ 59051, 10, -4 },
{ 25423, 10, -4 },
{ 33406, 10, -4 },
{ 45108, 10, -4 },
{ 38956, 10, -4 },
{ 32708, 10, -4 },
{ 77614, 10, -4 },
{ 71682, 10, -4 },
{ 18038, 10, -4 },
{ 13967, 10, -4 },
{ 139, 10, -2 },
{ 17864, 10, -4 },
{ 88884, 10, -4 },
{ 93672, 10, -4 },
{ 86327, 10, -4 }
},
y {
{ -6816, 10, -4 },
{ -1816, 10, -4 },
{ -1816, 10, -4 },
{ 8184, 10, -4 },
{ -6885, 10, -4 },
{ -17301, 10, -4 },
{ 11231, 10, -4 },
{ 8184, 10, -4 },
{ 13184, 10, -4 },
{ -17232, 10, -4 },
{ -4864, 10, -4 },
{ -22509, 10, -4 },
{ 3184, 10, -4 },
{ -1244, 10, -4 },
{ 18184, 10, -4 },
{ -22798, 10, -4 },
{ 3115, 10, -4 },
{ 20736, 10, -4 },
{ -6524, 10, -4 },
{ -17373, 10, -4 },
{ 22798, 10, -4 },
{ -1101, 10, -3 },
{ -10269, 10, -4 },
{ 2434, 10, -4 },
{ -25801, 10, -4 },
{ 12193, 10, -4 },
{ 1401, 10, -3 },
{ 7107, 10, -4 },
{ 17933, 10, -4 },
{ 17933, 10, -4 },
{ -23036, 10, -4 },
{ -16077, 10, -4 },
{ -10533, 10, -4 },
{ -7956, 10, -4 },
{ -27269, 10, -4 },
{ -27238, 10, -4 },
{ -964, 10, -4 },
{ 7331, 10, -4 },
{ 3422, 10, -4 },
{ 3576, 10, -4 },
{ 18184, 10, -4 },
{ 24383, 10, -4 },
{ 18184, 10, -4 },
{ -27558, 10, -4 },
{ -27527, 10, -4 },
{ 3067, 10, -4 },
{ 9315, 10, -4 },
{ 3163, 10, -4 },
{ 26933, 10, -4 },
{ 2161, 10, -3 },
{ -671, 10, -4 },
{ -7537, 10, -4 },
{ -16265, 10, -4 },
{ -23194, 10, -4 },
{ 16732, 10, -4 },
{ 24077, 10, -4 },
{ 28865, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
1,
2,
3,
4,
5,
6,
7
},
aid2 {
22,
23,
24,
15,
17,
25,
18
}
}
}
}
}
},
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 { 399, 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 '00000371F07800000000000000000000000000000001800000003060
C0000000000060C00000001800000000000F008000000200000000000000000000000000000000
000000000000000000020000000000000000000000010080C00F80000000000000008000040000
200001000008000000'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 "(5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5
,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene"
},
{
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 "(5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5
,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene"
},
{
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 "(5S,8S,9S,10S,13R,14
S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-te
tradecahydro-1H-cyclopenta[a]phenanthrene"
},
{
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 "(5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5
,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene"
},
{
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 "(5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5
,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene"
},
{
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 "(5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5
,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,
2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20-,21+/m0/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JWMFYGXQPXQEEM-NUNROCCHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 84, 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 "288.281701148"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H36"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "288.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)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 "CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4
)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 "288.281701148"
}
},
count {
heavy-atom 21,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}