PC-Compounds ::= {
{
id {
id cid 19688
},
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,
67,
68
},
element {
o,
o,
o,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
8,
23,
22,
23,
5,
8,
9,
15,
6,
10,
31,
7,
14,
32,
11,
12,
33,
13,
19,
11,
34,
35,
13,
36,
37,
38,
39,
17,
18,
40,
41,
42,
16,
43,
44,
45,
46,
47,
17,
48,
49,
21,
20,
50,
51,
24,
22,
52,
53,
22,
54,
25,
55,
26,
56,
57,
27,
58,
59,
28,
60,
61,
29,
62,
63,
30,
64,
65,
66,
67,
68
},
order {
single,
single,
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,
double,
single,
single,
single,
triple,
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 4,
above 5,
top 8,
bottom 9,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 6,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 14,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 11,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 13,
bottom 4,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 18,
bottom 17,
below 40,
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,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 91493, 10, -4 },
{ 2, 10, 0 },
{ 10165, 10, -3 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 89229, 10, -4 },
{ 65431, 10, -4 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 38242, 10, -4 },
{ 80319, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 100622, 10, -4 },
{ 77246, 10, -4 },
{ 108722, 10, -4 },
{ 117851, 10, -4 },
{ 125951, 10, -4 },
{ 135079, 10, -4 },
{ 14318, 10, -3 },
{ 152308, 10, -4 },
{ 7483, 10, -3 },
{ 70664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 47674, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 },
{ 7534, 10, -3 },
{ 112198, 10, -4 },
{ 10427, 10, -3 },
{ 114375, 10, -4 },
{ 122303, 10, -4 },
{ 129427, 10, -4 },
{ 121498, 10, -4 },
{ 131603, 10, -4 },
{ 139532, 10, -4 },
{ 146655, 10, -4 },
{ 138727, 10, -4 },
{ 149776, 10, -4 },
{ 157968, 10, -4 },
{ 15484, 10, -3 }
},
y {
{ 10412, 10, -4 },
{ -29022, 10, -4 },
{ -3618, 10, -4 },
{ 1501, 10, -4 },
{ -8499, 10, -4 },
{ -13499, 10, -4 },
{ -8499, 10, -4 },
{ 4549, 10, -4 },
{ 6501, 10, -4 },
{ -11546, 10, -4 },
{ 1501, 10, -4 },
{ -13567, 10, -4 },
{ -3499, 10, -4 },
{ -23914, 10, -4 },
{ 11501, 10, -4 },
{ -29191, 10, -4 },
{ -23983, 10, -4 },
{ -7926, 10, -4 },
{ 14065, 10, -4 },
{ -13206, 10, -4 },
{ -2948, 10, -3 },
{ -24055, 10, -4 },
{ 6329, 10, -4 },
{ 2358, 10, -3 },
{ 12193, 10, -4 },
{ 811, 10, -3 },
{ 13974, 10, -4 },
{ 9891, 10, -4 },
{ 15755, 10, -4 },
{ 11671, 10, -4 },
{ -16951, 10, -4 },
{ -16557, 10, -4 },
{ -4249, 10, -4 },
{ 11251, 10, -4 },
{ 11251, 10, -4 },
{ -17215, 10, -4 },
{ -14638, 10, -4 },
{ 7327, 10, -4 },
{ 425, 10, -4 },
{ -5069, 10, -4 },
{ -7646, 10, -4 },
{ 649, 10, -4 },
{ -29718, 10, -4 },
{ -22759, 10, -4 },
{ 11501, 10, -4 },
{ 17701, 10, -4 },
{ 11501, 10, -4 },
{ -33951, 10, -4 },
{ -3392, 10, -3 },
{ -326, 10, -3 },
{ -3106, 10, -4 },
{ -7353, 10, -4 },
{ -1422, 10, -3 },
{ -3568, 10, -3 },
{ 2948, 10, -3 },
{ 17327, 10, -4 },
{ 16508, 10, -4 },
{ 2976, 10, -4 },
{ 3795, 10, -4 },
{ 19108, 10, -4 },
{ 18288, 10, -4 },
{ 4757, 10, -4 },
{ 5576, 10, -4 },
{ 20889, 10, -4 },
{ 20069, 10, -4 },
{ 6012, 10, -4 },
{ 914, 10, -3 },
{ 17331, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
4,
5,
6,
7,
8,
12
},
aid2 {
15,
31,
14,
33,
1,
40
}
}
}
}
}
},
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 { 77, 10, 1 }
},
{
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 3
},
{
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 8
},
{
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
80000000000060C00000001A00000000000F44808000020800000400C81AA0D208080000002000
0000080100004800001200010002000004800008010388C8F08F80000000000000008000040000
20000180000C000000'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 "[(9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8
,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate"
},
{
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 "heptanoic acid
[(9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,1
6-dodecahydrocyclopenta[a]phenanthren-17-yl] ester"
},
{
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 "[(9S,10R,13S,14S,17R)-1
7-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[
a]phenanthren-17-yl] heptanoate"
},
{
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 "[(9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8
,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate"
},
{
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 "[(9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxidanylidene
-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]
heptanoate"
},
{
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 "enanthic acid
[(9S,10R,13S,14S,17R)-17-ethynyl-3-keto-13-methyl-1,2,6,7,8,9,10,11,12,14,15,
16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23
-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,
3H3/t21-,22+,23?,24-,26-,27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "APTGJECXMIKIET-NPQQHUBFSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "410.28209507"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H38O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "410.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)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 "CCCCCCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3C2CCC4=CC(=O)CC[
C@H]34)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 "2021.05.07"
},
value fval { 434, 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 "410.28209507"
}
},
count {
heavy-atom 30,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}