PC-Compounds ::= {
{
id {
id cid 24779611
},
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
},
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
}
},
bonds {
aid1 {
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,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
23,
23,
23
},
aid2 {
21,
22,
4,
5,
12,
24,
6,
13,
25,
7,
8,
26,
10,
11,
17,
9,
16,
18,
10,
27,
28,
14,
19,
29,
30,
31,
15,
21,
32,
14,
33,
34,
15,
35,
36,
37,
38,
39,
40,
20,
41,
42,
43,
44,
45,
46,
47,
48,
22,
49,
50,
22,
51,
52,
23,
53,
54,
55
},
order {
double,
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
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 12,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 6,
bottom 13,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 7,
bottom 8,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 11,
bottom 10,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 16,
bottom 9,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 14,
bottom 19,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 21,
bottom 15,
below 32,
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
},
conformers {
{
x {
{ 79821, 10, -4 },
{ 2, 10, 0 },
{ 65271, 10, -4 },
{ 73931, 10, -4 },
{ 5661, 10, -3 },
{ 73931, 10, -4 },
{ 4751, 10, -3 },
{ 5661, 10, -3 },
{ 4743, 10, -3 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 83393, 10, -4 },
{ 56451, 10, -4 },
{ 89229, 10, -4 },
{ 38242, 10, -4 },
{ 73931, 10, -4 },
{ 47587, 10, -4 },
{ 38076, 10, -4 },
{ 28763, 10, -4 },
{ 865, 10, -2 },
{ 2868, 10, -3 },
{ 96285, 10, -4 },
{ 70664, 10, -4 },
{ 74587, 10, -4 },
{ 6198, 10, -3 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 47463, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 79018, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 34103, 10, -4 },
{ 42085, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 97563, 10, -4 },
{ 102351, 10, -4 },
{ 95006, 10, -4 }
},
y {
{ 25489, 10, -4 },
{ -2503, 10, -3 },
{ -9507, 10, -4 },
{ -4507, 10, -4 },
{ -4507, 10, -4 },
{ 5493, 10, -4 },
{ -9575, 10, -4 },
{ 5493, 10, -4 },
{ -19991, 10, -4 },
{ 10493, 10, -4 },
{ 854, 10, -3 },
{ -19922, 10, -4 },
{ -7554, 10, -4 },
{ -252, 10, -2 },
{ 493, 10, -4 },
{ -3935, 10, -4 },
{ 15493, 10, -4 },
{ 424, 10, -4 },
{ -25489, 10, -4 },
{ -9214, 10, -4 },
{ 18046, 10, -4 },
{ -20064, 10, -4 },
{ 20108, 10, -4 },
{ -12565, 10, -4 },
{ -10672, 10, -4 },
{ -1407, 10, -4 },
{ 11319, 10, -4 },
{ 4416, 10, -4 },
{ -28491, 10, -4 },
{ 15243, 10, -4 },
{ 15243, 10, -4 },
{ 12934, 10, -4 },
{ -25726, 10, -4 },
{ -18767, 10, -4 },
{ -13223, 10, -4 },
{ -10647, 10, -4 },
{ -29959, 10, -4 },
{ -29928, 10, -4 },
{ -3654, 10, -4 },
{ 464, 10, -3 },
{ 732, 10, -4 },
{ 886, 10, -4 },
{ 15493, 10, -4 },
{ 21693, 10, -4 },
{ 15493, 10, -4 },
{ 377, 10, -4 },
{ 6624, 10, -4 },
{ 472, 10, -4 },
{ -30248, 10, -4 },
{ -30218, 10, -4 },
{ -3361, 10, -4 },
{ -10228, 10, -4 },
{ 14041, 10, -4 },
{ 21386, 10, -4 },
{ 26174, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
3,
4,
5,
6,
7,
9,
11
},
aid2 {
12,
13,
8,
17,
18,
29,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 538, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F07830000000000000000000000000000001800000003060
C0000000000060C00000001A00000000000F048080000200000000000800801000000000000000
000000010000000000120000000000000000000000010888C08F80000000000000008000040000
200001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,
11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,
11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,10S,13S,17S)-17-acetyl-10,
13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phena
nthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,
11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,10S,13S,17S)-17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8,
9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,
11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H32O2/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/h14,16-19H,4-12H2,1-3H3/t14-,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 "2021.05.07"
},
value sval "XMRPGKVKISIQBV-AIMFMEDSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "316.240230259"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H32O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "316.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CCC(=O)C4)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 "2021.05.07"
},
value fval { 341, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "316.240230259"
}
},
count {
heavy-atom 23,
atom-chiral 7,
atom-chiral-def 4,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}