PC-Compounds ::= {
{
id {
id cid 6857530
},
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,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
element {
c,
c,
c,
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,
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,
9,
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,
22,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
2,
6,
7,
15,
3,
10,
25,
4,
11,
26,
5,
8,
27,
9,
14,
18,
12,
16,
28,
8,
29,
30,
31,
32,
13,
17,
33,
12,
34,
35,
13,
36,
37,
38,
39,
40,
41,
19,
42,
43,
44,
45,
46,
21,
22,
47,
20,
48,
49,
50,
51,
52,
20,
53,
54,
55,
56,
23,
57,
58,
59,
60,
61,
24,
62,
63,
64,
65,
66
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 6,
bottom 7,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 2,
above 1,
top 10,
bottom 3,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 4,
bottom 11,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 5,
bottom 8,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 14,
bottom 9,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 16,
bottom 12,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 13,
bottom 17,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 21,
bottom 22,
below 47,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 65251, 10, -4 },
{ 65251, 10, -4 },
{ 56591, 10, -4 },
{ 47931, 10, -4 },
{ 38831, 10, -4 },
{ 74714, 10, -4 },
{ 56591, 10, -4 },
{ 47931, 10, -4 },
{ 38751, 10, -4 },
{ 74714, 10, -4 },
{ 56752, 10, -4 },
{ 8055, 10, -3 },
{ 47771, 10, -4 },
{ 29562, 10, -4 },
{ 65251, 10, -4 },
{ 7782, 10, -3 },
{ 29396, 10, -4 },
{ 38908, 10, -4 },
{ 20084, 10, -4 },
{ 2, 10, 0 },
{ 87605, 10, -4 },
{ 71142, 10, -4 },
{ 90712, 10, -4 },
{ 100497, 10, -4 },
{ 66151, 10, -4 },
{ 63985, 10, -4 },
{ 55292, 10, -4 },
{ 83111, 10, -4 },
{ 60576, 10, -4 },
{ 52606, 10, -4 },
{ 4581, 10, -3 },
{ 41825, 10, -4 },
{ 38774, 10, -4 },
{ 72203, 10, -4 },
{ 80087, 10, -4 },
{ 58932, 10, -4 },
{ 62843, 10, -4 },
{ 85158, 10, -4 },
{ 85158, 10, -4 },
{ 43798, 10, -4 },
{ 51781, 10, -4 },
{ 33645, 10, -4 },
{ 25663, 10, -4 },
{ 71451, 10, -4 },
{ 65251, 10, -4 },
{ 59051, 10, -4 },
{ 79746, 10, -4 },
{ 25423, 10, -4 },
{ 33406, 10, -4 },
{ 45108, 10, -4 },
{ 38956, 10, -4 },
{ 32708, 10, -4 },
{ 18038, 10, -4 },
{ 13967, 10, -4 },
{ 139, 10, -2 },
{ 17864, 10, -4 },
{ 87811, 10, -4 },
{ 93743, 10, -4 },
{ 75756, 10, -4 },
{ 67001, 10, -4 },
{ 66527, 10, -4 },
{ 90506, 10, -4 },
{ 84574, 10, -4 },
{ 101775, 10, -4 },
{ 106564, 10, -4 },
{ 99218, 10, -4 }
},
y {
{ 24, 10, -2 },
{ -76, 10, -2 },
{ -126, 10, -2 },
{ -76, 10, -2 },
{ -12669, 10, -4 },
{ 5447, 10, -4 },
{ 74, 10, -2 },
{ 24, 10, -2 },
{ -23085, 10, -4 },
{ -10648, 10, -4 },
{ -23015, 10, -4 },
{ -26, 10, -2 },
{ -28293, 10, -4 },
{ -7028, 10, -4 },
{ 124, 10, -2 },
{ 14952, 10, -4 },
{ -28582, 10, -4 },
{ -2669, 10, -4 },
{ -12307, 10, -4 },
{ -23157, 10, -4 },
{ 17014, 10, -4 },
{ 22395, 10, -4 },
{ 2652, 10, -3 },
{ 28582, 10, -4 },
{ -16052, 10, -4 },
{ -16793, 10, -4 },
{ -335, 10, -3 },
{ 6766, 10, -4 },
{ 12149, 10, -4 },
{ 12149, 10, -4 },
{ 8226, 10, -4 },
{ 1323, 10, -4 },
{ -29285, 10, -4 },
{ -16317, 10, -4 },
{ -1374, 10, -3 },
{ -28819, 10, -4 },
{ -2186, 10, -3 },
{ -6747, 10, -4 },
{ 1547, 10, -4 },
{ -33052, 10, -4 },
{ -33022, 10, -4 },
{ -2361, 10, -4 },
{ -2207, 10, -4 },
{ 124, 10, -2 },
{ 186, 10, -2 },
{ 124, 10, -2 },
{ 20846, 10, -4 },
{ -33342, 10, -4 },
{ -33311, 10, -4 },
{ -2717, 10, -4 },
{ 3531, 10, -4 },
{ -2621, 10, -4 },
{ -6454, 10, -4 },
{ -13321, 10, -4 },
{ -22049, 10, -4 },
{ -28978, 10, -4 },
{ 10818, 10, -4 },
{ 16141, 10, -4 },
{ 26536, 10, -4 },
{ 2701, 10, -3 },
{ 18255, 10, -4 },
{ 32716, 10, -4 },
{ 27393, 10, -4 },
{ 22515, 10, -4 },
{ 2986, 10, -3 },
{ 34649, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-down
},
aid1 {
1,
2,
3,
4,
5,
6,
9,
16
},
aid2 {
15,
25,
26,
27,
18,
28,
17,
22
}
}
}
}
}
},
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 { 453, 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 3
},
{
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 "(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-methylbu
tyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanth
rene"
},
{
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 "(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-y
l]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthre
ne"
},
{
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 "(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,1
5,16,17-tetradecahydro-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 "(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-y
l]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthre
ne"
},
{
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 "(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-y
l]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthre
ne"
},
{
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 "(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-methylbu
tyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanth
rene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-
15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18?,19+,20-,21+,22
+,23+,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QSHQKIURKJITMZ-BRPMRXRMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 97, 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 "330.328651340"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H42"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "330.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC(C)C1CCC2C1(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 "CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[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 "330.328651340"
}
},
count {
heavy-atom 24,
atom-chiral 8,
atom-chiral-def 7,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}