PC-Compounds ::= {
{
id {
id cid 442977
},
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,
69,
70,
71,
72,
73,
74
},
element {
o,
o,
o,
n,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31
},
aid2 {
16,
70,
21,
25,
74,
18,
19,
27,
6,
9,
10,
32,
8,
13,
33,
8,
10,
11,
34,
17,
35,
12,
18,
36,
37,
38,
14,
20,
22,
15,
16,
39,
15,
40,
41,
21,
23,
42,
43,
44,
19,
28,
21,
45,
46,
47,
48,
26,
49,
24,
50,
51,
52,
53,
54,
25,
55,
56,
25,
57,
58,
59,
30,
60,
61,
29,
62,
63,
64,
65,
66,
30,
31,
67,
68,
69,
71,
72,
73
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 10,
bottom 9,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 13,
bottom 8,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 8,
top 11,
bottom 10,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 7,
bottom 17,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 12,
bottom 18,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 20,
bottom 14,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 15,
bottom 16,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 21,
bottom 23,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 12,
bottom 19,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 26,
bottom 16,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 24,
bottom 23,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 27,
top 31,
bottom 30,
below 67,
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,
69,
70,
71,
72,
73,
74
},
conformers {
{
x {
{ 84896, 10, -4 },
{ 2, 10, 0 },
{ 26318, 10, -4 },
{ 89057, 10, -4 },
{ 62397, 10, -4 },
{ 53737, 10, -4 },
{ 50418, 10, -4 },
{ 46367, 10, -4 },
{ 71057, 10, -4 },
{ 60305, 10, -4 },
{ 44469, 10, -4 },
{ 71057, 10, -4 },
{ 53737, 10, -4 },
{ 34162, 10, -4 },
{ 62397, 10, -4 },
{ 79997, 10, -4 },
{ 36086, 10, -4 },
{ 79997, 10, -4 },
{ 89057, 10, -4 },
{ 49091, 10, -4 },
{ 29942, 10, -4 },
{ 54422, 10, -4 },
{ 27763, 10, -4 },
{ 42894, 10, -4 },
{ 32158, 10, -4 },
{ 98369, 10, -4 },
{ 98369, 10, -4 },
{ 74897, 10, -4 },
{ 107807, 10, -4 },
{ 107807, 10, -4 },
{ 116448, 10, -4 },
{ 69267, 10, -4 },
{ 45967, 10, -4 },
{ 54724, 10, -4 },
{ 43788, 10, -4 },
{ 70992, 10, -4 },
{ 60296, 10, -4 },
{ 6647, 10, -3 },
{ 70992, 10, -4 },
{ 51616, 10, -4 },
{ 47631, 10, -4 },
{ 25711, 10, -4 },
{ 66382, 10, -4 },
{ 58412, 10, -4 },
{ 37866, 10, -4 },
{ 30539, 10, -4 },
{ 75951, 10, -4 },
{ 83933, 10, -4 },
{ 88959, 10, -4 },
{ 53481, 10, -4 },
{ 54155, 10, -4 },
{ 53827, 10, -4 },
{ 60594, 10, -4 },
{ 55018, 10, -4 },
{ 23475, 10, -4 },
{ 22617, 10, -4 },
{ 41252, 10, -4 },
{ 48503, 10, -4 },
{ 2599, 10, -3 },
{ 102305, 10, -4 },
{ 94323, 10, -4 },
{ 94323, 10, -4 },
{ 102305, 10, -4 },
{ 8023, 10, -3 },
{ 71735, 10, -4 },
{ 69564, 10, -4 },
{ 107771, 10, -4 },
{ 113915, 10, -4 },
{ 109897, 10, -4 },
{ 81734, 10, -4 },
{ 113327, 10, -4 },
{ 121805, 10, -4 },
{ 119568, 10, -4 },
{ 28867, 10, -4 }
},
y {
{ 37131, 10, -4 },
{ 368, 10, -4 },
{ -36812, 10, -4 },
{ 12859, 10, -4 },
{ 8067, 10, -4 },
{ 13067, 10, -4 },
{ -2682, 10, -4 },
{ 6396, 10, -4 },
{ 13067, 10, -4 },
{ -1651, 10, -4 },
{ -11157, 10, -4 },
{ 23067, 10, -4 },
{ 23067, 10, -4 },
{ -10163, 10, -4 },
{ 28067, 10, -4 },
{ 28414, 10, -4 },
{ 7628, 10, -4 },
{ 772, 10, -3 },
{ 23275, 10, -4 },
{ -20902, 10, -4 },
{ -707, 10, -4 },
{ -12117, 10, -4 },
{ -18845, 10, -4 },
{ -2973, 10, -3 },
{ -28694, 10, -4 },
{ 28844, 10, -4 },
{ 729, 10, -3 },
{ 37016, 10, -4 },
{ 12642, 10, -4 },
{ 23492, 10, -4 },
{ 7609, 10, -4 },
{ 3062, 10, -4 },
{ 16514, 10, -4 },
{ -1001, 10, -3 },
{ 14496, 10, -4 },
{ 4567, 10, -4 },
{ -7851, 10, -4 },
{ -2312, 10, -4 },
{ 31567, 10, -4 },
{ 28893, 10, -4 },
{ 2199, 10, -3 },
{ -9249, 10, -4 },
{ 32816, 10, -4 },
{ 32816, 10, -4 },
{ 13567, 10, -4 },
{ 10398, 10, -4 },
{ 3023, 10, -4 },
{ 293, 10, -3 },
{ 31775, 10, -4 },
{ -2528, 10, -3 },
{ -17326, 10, -4 },
{ -18288, 10, -4 },
{ -12712, 10, -4 },
{ -5945, 10, -4 },
{ -14367, 10, -4 },
{ -22303, 10, -4 },
{ -35708, 10, -4 },
{ -32371, 10, -4 },
{ -28064, 10, -4 },
{ 33634, 10, -4 },
{ 33542, 10, -4 },
{ 2592, 10, -4 },
{ 2499, 10, -4 },
{ 40177, 10, -4 },
{ 42349, 10, -4 },
{ 33854, 10, -4 },
{ 6442, 10, -4 },
{ 22431, 10, -4 },
{ 29329, 10, -4 },
{ 42464, 10, -4 },
{ 2251, 10, -4 },
{ 4488, 10, -4 },
{ 12966, 10, -4 },
{ -42464, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
5,
6,
7,
8,
9,
11,
12,
14,
16,
19,
25,
29
},
aid2 {
32,
33,
34,
35,
36,
22,
39,
42,
1,
49,
3,
31
}
}
}
}
}
},
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 { 755, 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 4
},
{
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 2
},
{
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 0
},
{
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 '00000371F07A30000000000000000000000000000001800000003C78
C1020000000060F00000001E00000800000F7CE180060200030002000800801000000000000000
00000001080000021012008000044000040000900001BAC8F08F8000000000000000C000060000
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 "(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydr
oxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos
an-17-one"
},
{
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 "(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydr
oxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos
an-17-one"
},
{
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 "(1R,2S,6S,9S,10S,11R
,14S,15S,18S,20S,23R,24S)-10,20-
dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9<
/SUP>.015,24.018,23]pentacosan-17-one"
},
{
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 "(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydr
oxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos
an-17-one"
},
{
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 "(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-6,10,23-trim
ethyl-10,20-bis(oxidanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pent
acosan-17-one"
},
{
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 "(1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydr
oxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos
an-17-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21
)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,3
1H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IQDIERHFZVCNRZ-LRCDAWNTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 39, 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 "429.32429423"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H43NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "429.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[
C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O"
},
{
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 { 608, 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 "429.32429423"
}
},
count {
heavy-atom 31,
atom-chiral 12,
atom-chiral-def 12,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}