PC-Compounds ::= {
{
id {
id cid 45051831
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
11,
50,
12,
51,
13,
24,
67,
9,
13,
40,
7,
8,
12,
13,
9,
10,
34,
11,
17,
35,
15,
36,
14,
16,
37,
14,
38,
18,
39,
19,
20,
41,
42,
43,
44,
45,
21,
46,
22,
47,
48,
49,
27,
28,
23,
52,
24,
53,
25,
54,
55,
26,
29,
26,
30,
56,
57,
58,
31,
59,
32,
60,
61,
62,
63,
64,
65,
66,
33,
68,
33,
69,
70
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 12,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 9,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 17,
bottom 11,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 15,
bottom 7,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 14,
bottom 16,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 8,
bottom 14,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 6,
bottom 18,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 4,
top 26,
bottom 22,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 23,
top 26,
bottom 30,
below 56,
parity clockwise,
type tetrahedral
},
planar {
left 17,
ltop 8,
lbottom 46,
right 21,
rtop 52,
rbottom 23,
parity opposite,
type planar
},
planar {
left 18,
ltop 12,
lbottom 47,
right 22,
rtop 53,
rbottom 24,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 56437, 10, -4 },
{ 71479, 10, -4 },
{ 65066, 10, -4 },
{ 31083, 10, -4 },
{ 84264, 10, -4 },
{ 6812, 10, -3 },
{ 78222, 10, -4 },
{ 61049, 10, -4 },
{ 87362, 10, -4 },
{ 80995, 10, -4 },
{ 63589, 10, -4 },
{ 643, 10, -2 },
{ 72702, 10, -4 },
{ 7363, 10, -3 },
{ 97064, 10, -4 },
{ 90664, 10, -4 },
{ 5139, 10, -3 },
{ 5564, 10, -3 },
{ 76181, 10, -4 },
{ 104013, 10, -4 },
{ 44318, 10, -4 },
{ 4698, 10, -3 },
{ 34659, 10, -4 },
{ 3832, 10, -3 },
{ 29659, 10, -4 },
{ 29659, 10, -4 },
{ 113715, 10, -4 },
{ 101259, 10, -4 },
{ 41137, 10, -4 },
{ 2, 10, 0 },
{ 120664, 10, -4 },
{ 108208, 10, -4 },
{ 11791, 10, -3 },
{ 86031, 10, -4 },
{ 54992, 10, -4 },
{ 91448, 10, -4 },
{ 82611, 10, -4 },
{ 57623, 10, -4 },
{ 63538, 10, -4 },
{ 8756, 10, -3 },
{ 102203, 10, -4 },
{ 9454, 10, -3 },
{ 92246, 10, -4 },
{ 96659, 10, -4 },
{ 89083, 10, -4 },
{ 47834, 10, -4 },
{ 5564, 10, -3 },
{ 82163, 10, -4 },
{ 7178, 10, -3 },
{ 57972, 10, -4 },
{ 69966, 10, -4 },
{ 45923, 10, -4 },
{ 42994, 10, -4 },
{ 34659, 10, -4 },
{ 2867, 10, -3 },
{ 27287, 10, -4 },
{ 23554, 10, -4 },
{ 27539, 10, -4 },
{ 115422, 10, -4 },
{ 95244, 10, -4 },
{ 35188, 10, -4 },
{ 42884, 10, -4 },
{ 47086, 10, -4 },
{ 21605, 10, -4 },
{ 14011, 10, -4 },
{ 18395, 10, -4 },
{ 25133, 10, -4 },
{ 126679, 10, -4 },
{ 106501, 10, -4 },
{ 122218, 10, -4 }
},
y {
{ 21222, 10, -4 },
{ -19596, 10, -4 },
{ -18682, 10, -4 },
{ -24535, 10, -4 },
{ -1311, 10, -3 },
{ -294, 10, -3 },
{ -399, 10, -4 },
{ 4132, 10, -4 },
{ -5265, 10, -4 },
{ 9641, 10, -4 },
{ 14233, 10, -4 },
{ -12634, 10, -4 },
{ -12225, 10, -4 },
{ 17007, 10, -4 },
{ -2843, 10, -4 },
{ 12192, 10, -4 },
{ 1543, 10, -4 },
{ -17634, 10, -4 },
{ 26676, 10, -4 },
{ -10034, 10, -4 },
{ 8614, 10, -4 },
{ -12634, 10, -4 },
{ 6026, 10, -4 },
{ -17634, 10, -4 },
{ -2634, 10, -4 },
{ -12634, 10, -4 },
{ -7612, 10, -4 },
{ -19648, 10, -4 },
{ -27229, 10, -4 },
{ -46, 10, -4 },
{ -14804, 10, -4 },
{ -26839, 10, -4 },
{ -24417, 10, -4 },
{ 2958, 10, -4 },
{ 10095, 10, -4 },
{ -9928, 10, -4 },
{ 15627, 10, -4 },
{ 12548, 10, -4 },
{ -18787, 10, -4 },
{ -18361, 10, -4 },
{ 625, 10, -4 },
{ 282, 10, -3 },
{ 6197, 10, -4 },
{ 13774, 10, -4 },
{ 18187, 10, -4 },
{ -3536, 10, -4 },
{ -23834, 10, -4 },
{ 28304, 10, -4 },
{ 31043, 10, -4 },
{ 27229, 10, -4 },
{ -25609, 10, -4 },
{ 14603, 10, -4 },
{ -7885, 10, -4 },
{ 12226, 10, -4 },
{ 7631, 10, -4 },
{ 3094, 10, -4 },
{ -11557, 10, -4 },
{ -1846, 10, -3 },
{ -1652, 10, -4 },
{ -2115, 10, -3 },
{ -28976, 10, -4 },
{ -33178, 10, -4 },
{ -25482, 10, -4 },
{ 5943, 10, -4 },
{ 1559, 10, -4 },
{ -6035, 10, -4 },
{ -22788, 10, -4 },
{ -13302, 10, -4 },
{ -328, 10, -2 },
{ -28876, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
10,
11,
12,
20,
20,
24,
25,
27,
28,
31,
32
},
aid2 {
13,
34,
35,
15,
16,
1,
2,
27,
28,
4,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 815, 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 4
},
{
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 2
},
{
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 '00000371F07A38000000000000000000000000000001600000003060
00000000000058010000001E00100800000F7CE19806320082C002008802215210000200002000
0008888108008808343680911184700026F600889807FED8F38F8000000000000000C000060000
300000000000000000'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,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,5,12-t
rihydroxy-5,7,14-trimethyl-13-methylene-17-azatricyclo[9.7.0.01,15]octadeca-3,
9-dien-18-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,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-2,5,12-trihydroxy-
5,7,14-trimethyl-13-methylene-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]oct
adeca-3,9-dien-18-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,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,5,12-tr
ihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15
]octadeca-3,9-dien-18-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,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,5,12-t
rihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-
3,9-dien-18-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,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-5,7,14-trimethyl-1
3-methylidene-2,5,12-tris(oxidanyl)-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,
15]octadeca-3,9-dien-18-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,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,5,12-t
rihydroxy-5,7,14-trimethyl-13-methylene-17-azatricyclo[9.7.0.01,15]octadeca-3,
9-dien-18-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/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(1
5-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-
18,21-25,30-31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/b12-8+,14-13+/t17-,18+,21-,22
-,23+,24-,25+,27+,28+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UKQNIEMKORIOQM-JXYXERRISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "451.27225866"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H37NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "451.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1)(C)O)O)C(=O)NC3CC4=CC=CC=
C4)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]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](
/C=C/[C@@](C1)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)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 { 898, 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 "451.27225866"
}
},
count {
heavy-atom 33,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}