PC-Compounds ::= {
{
id {
id cid 31402
},
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 {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
23,
23,
23
},
aid2 {
21,
57,
22,
4,
7,
9,
24,
5,
11,
25,
6,
13,
26,
10,
12,
18,
8,
15,
19,
14,
17,
27,
10,
28,
29,
30,
31,
14,
32,
33,
16,
22,
34,
16,
35,
36,
37,
38,
20,
39,
40,
41,
42,
21,
43,
44,
45,
46,
47,
48,
49,
50,
21,
51,
52,
53,
23,
54,
55,
56
},
order {
single,
single,
double,
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 3,
above 4,
top 7,
bottom 9,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 11,
bottom 5,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 6,
bottom 13,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 12,
bottom 10,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 15,
bottom 8,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 17,
bottom 14,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 22,
bottom 16,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 17,
bottom 20,
below 53,
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
},
conformers {
{
x {
{ 25357, 10, -4 },
{ 85179, 10, -4 },
{ 61968, 10, -4 },
{ 70628, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 52868, 10, -4 },
{ 52787, 10, -4 },
{ 61968, 10, -4 },
{ 70628, 10, -4 },
{ 70789, 10, -4 },
{ 8875, 10, -3 },
{ 8875, 10, -3 },
{ 61808, 10, -4 },
{ 43599, 10, -4 },
{ 94586, 10, -4 },
{ 43433, 10, -4 },
{ 79288, 10, -4 },
{ 52945, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 91857, 10, -4 },
{ 101642, 10, -4 },
{ 69329, 10, -4 },
{ 78022, 10, -4 },
{ 80188, 10, -4 },
{ 5282, 10, -3 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 94875, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 34025, 10, -4 },
{ 102921, 10, -4 },
{ 107709, 10, -4 },
{ 100364, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -2503, 10, -3 },
{ 25489, 10, -4 },
{ -4507, 10, -4 },
{ -9507, 10, -4 },
{ -4507, 10, -4 },
{ 5493, 10, -4 },
{ -9575, 10, -4 },
{ -19991, 10, -4 },
{ 5493, 10, -4 },
{ 10493, 10, -4 },
{ -19922, 10, -4 },
{ 854, 10, -3 },
{ -7554, 10, -4 },
{ -252, 10, -2 },
{ -3935, 10, -4 },
{ 493, 10, -4 },
{ -25489, 10, -4 },
{ 15493, 10, -4 },
{ 424, 10, -4 },
{ -9214, 10, -4 },
{ -20064, 10, -4 },
{ 18046, 10, -4 },
{ 20108, 10, -4 },
{ -257, 10, -4 },
{ -137, 10, -2 },
{ -12959, 10, -4 },
{ -28491, 10, -4 },
{ 11319, 10, -4 },
{ 4416, 10, -4 },
{ 15243, 10, -4 },
{ 15243, 10, -4 },
{ -25726, 10, -4 },
{ -18767, 10, -4 },
{ 9502, 10, -4 },
{ -13223, 10, -4 },
{ -10647, 10, -4 },
{ -29959, 10, -4 },
{ -29928, 10, -4 },
{ 732, 10, -4 },
{ 886, 10, -4 },
{ -3654, 10, -4 },
{ 464, 10, -3 },
{ -30248, 10, -4 },
{ -30218, 10, -4 },
{ 15493, 10, -4 },
{ 21693, 10, -4 },
{ 15493, 10, -4 },
{ 377, 10, -4 },
{ 6624, 10, -4 },
{ 472, 10, -4 },
{ -3361, 10, -4 },
{ -10228, 10, -4 },
{ -26264, 10, -4 },
{ 14041, 10, -4 },
{ 21386, 10, -4 },
{ 26174, 10, -4 },
{ -2191, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
3,
4,
5,
6,
7,
8,
12,
21
},
aid2 {
24,
25,
26,
18,
19,
27,
22,
1
}
}
}
}
}
},
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 { 5, 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 2
},
{
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 1
},
{
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 '00000371F07830000000000000000000000000000001800000003060
C0000000000060C00000001A00000800000F14A080020200000002000800801000000000000000
0000000100000000101200000000400004000000000188C8F08F8000000000000000C000060000
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 "1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-
2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1
7-yl]ethanone"
},
{
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-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-
2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1
7-yl]ethanone"
},
{
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-[(3R,5R,8R,9S,10S,13<
I>S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,
14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone"
},
{
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-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-
2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1
7-yl]ethanone"
},
{
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-[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxidanyl
-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-
17-yl]ethanone"
},
{
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-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-
2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1
7-yl]ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-
10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,
19+,20+,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AURFZBICLPNKBZ-YZRLXODZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 49, 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 "318.255880323"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H34O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)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(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(C
C[C@H](C4)O)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 { 373, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.255880323"
}
},
count {
heavy-atom 23,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}