PC-Compounds ::= {
{
id {
id cid 53316351
},
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,
75
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
11,
28,
14,
53,
13,
24,
69,
28,
10,
13,
42,
8,
9,
11,
13,
10,
12,
37,
14,
17,
38,
16,
39,
19,
40,
15,
18,
15,
41,
20,
21,
43,
44,
22,
45,
46,
47,
48,
23,
49,
50,
51,
52,
29,
30,
25,
54,
24,
55,
27,
31,
26,
56,
57,
27,
32,
58,
59,
60,
33,
34,
61,
35,
62,
63,
64,
65,
66,
67,
68,
70,
71,
72,
36,
73,
36,
74,
75
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 11,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 10,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 17,
bottom 14,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 16,
bottom 8,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 7,
bottom 19,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 9,
bottom 15,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 4,
top 23,
bottom 27,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 27,
bottom 32,
below 58,
parity clockwise,
type tetrahedral
},
planar {
left 17,
ltop 9,
lbottom 45,
right 22,
rtop 25,
rbottom 54,
parity same,
type planar
},
planar {
left 19,
ltop 11,
lbottom 49,
right 23,
rtop 24,
rbottom 55,
parity same,
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,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 69312, 10, -4 },
{ 3916, 10, -3 },
{ 64003, 10, -4 },
{ 50776, 10, -4 },
{ 89098, 10, -4 },
{ 81229, 10, -4 },
{ 55731, 10, -4 },
{ 69844, 10, -4 },
{ 47071, 10, -4 },
{ 84096, 10, -4 },
{ 64051, 10, -4 },
{ 70876, 10, -4 },
{ 64292, 10, -4 },
{ 45013, 10, -4 },
{ 57671, 10, -4 },
{ 93358, 10, -4 },
{ 47071, 10, -4 },
{ 79701, 10, -4 },
{ 64051, 10, -4 },
{ 57333, 10, -4 },
{ 101254, 10, -4 },
{ 37071, 10, -4 },
{ 55391, 10, -4 },
{ 4673, 10, -3 },
{ 37071, 10, -4 },
{ 3, 10, 0 },
{ 37071, 10, -4 },
{ 79308, 10, -4 },
{ 99887, 10, -4 },
{ 110516, 10, -4 },
{ 37403, 10, -4 },
{ 2, 10, 0 },
{ 84569, 10, -4 },
{ 107782, 10, -4 },
{ 118412, 10, -4 },
{ 117045, 10, -4 },
{ 76964, 10, -4 },
{ 40014, 10, -4 },
{ 888, 10, -2 },
{ 70014, 10, -4 },
{ 39256, 10, -4 },
{ 85235, 10, -4 },
{ 9006, 10, -3 },
{ 97956, 10, -4 },
{ 51455, 10, -4 },
{ 76784, 10, -4 },
{ 85172, 10, -4 },
{ 82617, 10, -4 },
{ 69877, 10, -4 },
{ 51136, 10, -4 },
{ 57123, 10, -4 },
{ 63529, 10, -4 },
{ 417, 10, -2 },
{ 31082, 10, -4 },
{ 52291, 10, -4 },
{ 4306, 10, -3 },
{ 40171, 10, -4 },
{ 27627, 10, -4 },
{ 39691, 10, -4 },
{ 31992, 10, -4 },
{ 94144, 10, -4 },
{ 111364, 10, -4 },
{ 35167, 10, -4 },
{ 31621, 10, -4 },
{ 3964, 10, -3 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 55783, 10, -4 },
{ 79297, 10, -4 },
{ 87832, 10, -4 },
{ 89842, 10, -4 },
{ 106934, 10, -4 },
{ 124154, 10, -4 },
{ 12194, 10, -3 }
},
y {
{ -3901, 10, -4 },
{ -20167, 10, -4 },
{ 30553, 10, -4 },
{ 5458, 10, -4 },
{ -1559, 10, -4 },
{ 19447, 10, -4 },
{ 8049, 10, -4 },
{ 2278, 10, -4 },
{ 3049, 10, -4 },
{ 7439, 10, -4 },
{ 4603, 10, -4 },
{ -12935, 10, -4 },
{ 20557, 10, -4 },
{ -12059, 10, -4 },
{ -20559, 10, -4 },
{ 367, 10, -3 },
{ -6951, 10, -4 },
{ -17639, 10, -4 },
{ 14603, 10, -4 },
{ -30553, 10, -4 },
{ 9807, 10, -4 },
{ -6951, 10, -4 },
{ 19603, 10, -4 },
{ 14603, 10, -4 },
{ 3049, 10, -4 },
{ 1012, 10, -3 },
{ 17191, 10, -4 },
{ -3596, 10, -4 },
{ 19713, 10, -4 },
{ 6038, 10, -4 },
{ 10996, 10, -4 },
{ 1012, 10, -3 },
{ -121, 10, -2 },
{ 2585, 10, -3 },
{ 12175, 10, -4 },
{ 22081, 10, -4 },
{ -2365, 10, -4 },
{ 7787, 10, -4 },
{ 11477, 10, -4 },
{ 6299, 10, -4 },
{ -9757, 10, -4 },
{ 2418, 10, -3 },
{ -158, 10, -3 },
{ -49, 10, -3 },
{ -11335, 10, -4 },
{ -2311, 10, -3 },
{ -20555, 10, -4 },
{ -12168, 10, -4 },
{ 16724, 10, -4 },
{ -30343, 10, -4 },
{ -36749, 10, -4 },
{ -30763, 10, -4 },
{ -25824, 10, -4 },
{ -8556, 10, -4 },
{ 24972, 10, -4 },
{ 1444, 10, -4 },
{ 8418, 10, -4 },
{ 4392, 10, -4 },
{ 2281, 10, -3 },
{ 20747, 10, -4 },
{ 2205, 10, -3 },
{ -104, 10, -4 },
{ 16779, 10, -4 },
{ 876, 10, -3 },
{ 5214, 10, -4 },
{ 1632, 10, -3 },
{ 1012, 10, -3 },
{ 392, 10, -3 },
{ 1802, 10, -4 },
{ -15362, 10, -4 },
{ -17372, 10, -4 },
{ -8838, 10, -4 },
{ 31992, 10, -4 },
{ 9838, 10, -4 },
{ 25886, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
11,
14,
21,
21,
24,
26,
29,
30,
34,
35
},
aid2 {
13,
37,
38,
16,
1,
2,
29,
30,
4,
32,
34,
35,
36,
36
}
}
}
}
}
},
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 { 947, 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 5
},
{
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 3
},
{
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 4
},
{
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 '00000371F07A38000000000000000000000000000001600000003040
00000000000040010000001E00100800000F7CE19806320882C00600880221D218000200002000
0008888108008808343680B11186700026F60088B807FED8E38F80000000000000000000000000
000000000000000000'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,3Z,5R,7S,9Z,11R,12S,15R,16S)-16-benzyl-5,12-dihydr
oxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-tr
ien-2-yl] acetate"
},
{
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 "acetic acid
[(1R,2R,3Z,5R,7S,9Z,11R,12S,15R,16S)-5,12-dihydroxy-5,7,13,14-tetramethyl-18-
oxo-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl]
ester"
},
{
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,3Z,5R,7S,9Z<
/I>,11R,12S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,
13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13
-trien-2-yl] acetate"
},
{
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,3Z,5R,7S,9Z,11R,12S,15R,16S)-16-benzyl-5,12-dihydr
oxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-tr
ien-2-yl] acetate"
},
{
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,3Z,5R,7S,9Z,11R,12S,15R,16S)-5,7,13,14-tetramethyl
-5,12-bis(oxidanyl)-18-oxidanylidene-16-(phenylmethyl)-17-azatricyclo[9.7.0.01
,15]octadeca-3,9,13-trien-2-yl] ethanoate"
},
{
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 "acetic acid
[(1R,2R,3Z,5R,7S,9Z,11R,12S,15R,16S)-16-benzyl-5,12-dihydroxy-18-keto-5,7,13,
14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(
16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,
11-15,18,23-27,33,35H,10,16-17H2,1-5H3,(H,31,34)/b13-9-,15-14-/t18-,23-,24-,25
+,26-,27+,29-,30+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WFSYATBEJTUDQA-XMFKKRFLSA-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 "493.28282334"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H39NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "493.6"
},
{
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(C3C2(C(C=CC(C1)(C)O)OC(=O)C)C(=O)NC3CC4=CC
=CC=C4)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]1C/C=C\[C@H]2[C@@H](C(=C([C@@H]3[C@@]2([C@@H](/C=C\[
C@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)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 { 959, 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 "493.28282334"
}
},
count {
heavy-atom 36,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}