PC-Compounds ::= {
{
id {
id cid 9941686
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
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19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
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32,
33,
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35,
36,
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42,
43,
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61,
62,
63,
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65,
66,
67,
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69,
70,
71,
72,
73,
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75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
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138,
139,
140,
141,
142,
143,
144,
145,
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148,
149,
150,
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153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
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c,
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c,
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c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
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h,
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h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
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1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
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10,
10,
10,
11,
11,
11,
12,
12,
12,
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13,
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14,
14,
14,
15,
15,
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16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
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25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
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45,
45,
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46,
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49,
49,
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54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
63,
63,
64,
64,
64,
65,
65,
66,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
70,
71,
71,
71,
72,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
76,
77,
77,
79,
79,
80,
80,
81,
81,
82,
82,
83,
83
},
aid2 {
31,
32,
28,
166,
54,
184,
48,
67,
196,
78,
84,
206,
25,
29,
30,
24,
48,
114,
58,
185,
186,
78,
79,
201,
13,
15,
18,
19,
14,
85,
86,
16,
87,
88,
17,
20,
17,
89,
90,
21,
91,
92,
93,
94,
95,
96,
22,
97,
98,
99,
100,
23,
101,
26,
27,
25,
28,
102,
103,
104,
105,
106,
107,
52,
108,
45,
109,
31,
110,
111,
32,
112,
113,
115,
116,
117,
118,
34,
35,
119,
120,
36,
121,
122,
38,
123,
124,
43,
125,
126,
39,
40,
127,
128,
44,
129,
130,
41,
131,
132,
42,
133,
134,
47,
135,
136,
46,
137,
138,
49,
139,
140,
51,
141,
142,
62,
63,
48,
143,
144,
50,
145,
146,
54,
147,
148,
53,
149,
150,
55,
151,
152,
65,
153,
56,
154,
155,
58,
156,
57,
157,
158,
59,
159,
160,
60,
161,
162,
67,
163,
61,
164,
165,
64,
167,
168,
66,
169,
170,
68,
171,
69,
172,
70,
173,
174,
73,
175,
71,
176,
177,
178,
179,
72,
180,
72,
181,
74,
182,
183,
75,
187,
188,
189,
76,
77,
190,
191,
192,
193,
194,
195,
197,
198,
199,
78,
200,
80,
81,
82,
202,
83,
203,
84,
204,
84,
205
},
order {
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
single,
single,
single,
single,
single,
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single,
single,
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single,
single,
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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,
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single,
single,
single,
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double,
single,
single,
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single,
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single,
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single,
single,
single,
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single,
single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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single,
single,
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double,
single,
single,
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single,
single,
single,
single,
single,
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single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 9,
top 25,
bottom 28,
below 102,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 2,
top 24,
bottom 45,
below 109,
parity any,
type tetrahedral
},
tetrahedral {
center 54,
above 3,
top 49,
bottom 58,
below 156,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 10,
top 67,
bottom 54,
below 163,
parity counterclockwise,
type tetrahedral
},
planar {
left 20,
ltop 15,
lbottom 97,
right 22,
rtop 101,
rbottom 23,
parity opposite,
type planar
},
planar {
left 23,
ltop 22,
lbottom 26,
right 27,
rtop 108,
rbottom 52,
parity opposite,
type planar
},
planar {
left 52,
ltop 27,
lbottom 153,
right 65,
rtop 175,
rbottom 73,
parity opposite,
type planar
},
planar {
left 73,
ltop 65,
lbottom 76,
right 77,
rtop 200,
rbottom 78,
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,
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48,
49,
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59,
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62,
63,
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67,
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72,
73,
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76,
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86,
87,
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179,
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183,
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185,
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188,
189,
190,
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194,
195,
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197,
198,
199,
200,
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202,
203,
204,
205,
206
},
conformers {
{
x {
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{ 18122, 10, -3 },
{ 237464, 10, -4 },
{ 18122, 10, -3 },
{ 254785, 10, -4 },
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{ 62, 10, -2 },
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{ 19854, 10, -3 },
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{ 54132, 10, -4 },
{ 82191, 10, -4 },
{ 54132, 10, -4 },
{ 73531, 10, -4 }
},
y {
{ 1105, 10, -2 },
{ 1005, 10, -2 },
{ 31, 10, -2 },
{ 1105, 10, -2 },
{ 331, 10, -2 },
{ 146675, 10, -4 },
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{ 86675, 10, -4 },
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{ 1005, 10, -2 },
{ 955, 10, -2 },
{ 101675, 10, -4 },
{ 101675, 10, -4 },
{ 955, 10, -2 },
{ 1105, 10, -2 },
{ 955, 10, -2 },
{ 1155, 10, -2 },
{ 1005, 10, -2 },
{ 181, 10, -2 },
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style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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28,
45,
45,
54,
58,
62,
63,
68,
69,
79,
79,
80,
81,
82,
83
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aid2 {
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69,
72,
72,
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82,
83,
84,
84
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
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},
value ival 1
},
{
urn {
label "Compound Complexity",
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value fval { 142, 10, 1 }
},
{
urn {
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},
value ival 9
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{
urn {
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value ival 7
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{
urn {
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},
value ival 41
},
{
urn {
label "Fingerprint",
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release "2021.05.07"
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value binary '00000371F07FB8000000000000000000000000000000000000003C60
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{
urn {
label "IUPAC Name",
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source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S)-2-aminooctadecane-1,3-diol;N-[2-hydroxy-1-(morphol
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},
{
urn {
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release "2021.05.07"
},
value sval "(2S,3S)-2-aminooctadecane-1,3-diol;N-[1-hydroxy-3-(4-morph
olinyl)-1-phenylpropan-2-yl]hexadecanamide;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3
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},
{
urn {
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datatype string,
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S)-2-aminooctadecane-1,3-diol;N-
(1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl)hexadecanamide;(2E,4
E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-tr
imethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S)-2-aminooctadecane-1,3-diol;N-(1-hydroxy-3-morpholi
n-4-yl-1-phenylpropan-2-yl)hexadecanamide;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,
7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
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 "(2S,3S)-2-azanyloctadecane-1,3-diol;(2E,4E,6E,8E)-N-(4-hyd
roxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetrae
namide;N-(3-morpholin-4-yl-1-oxidanyl-1-phenyl-propan-2-yl)hexadecanamide"
},
{
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 "(2S,3S)-2-aminooctadecane-1,3-diol;N-[2-hydroxy-1-(morphol
inomethyl)-2-phenyl-ethyl]palmitamide;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-di
methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
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release "2021.05.07"
},
value sval "InChI=1S/C29H50N2O3.C26H33NO2.C18H39NO2/c1-2-3-4-5-6-7-8-9
-10-11-12-13-17-20-28(32)30-27(25-31-21-23-34-24-22-31)29(33)26-18-15-14-16-19
-26;1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28
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7,29,33H,2-13,17,20-25H2,1H3,(H,30,32);6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,2
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},
{
urn {
label "InChIKey",
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datatype string,
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software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ABEUHPIROQYCHR-IMCKXCSESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
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},
value sval "1166.93135224"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C73H122N4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1167.8"
},
{
urn {
label "SMILES",
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datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCCC(C(CO)N)O.CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1
)C(C2=CC=CC=C2)O.CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)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 "CCCCCCCCCCCCCCC[C@@H]([C@H](CO)N)O.CCCCCCCCCCCCCCCC(=O)NC(
CN1CCOCC1)C(C2=CC=CC=C2)O.CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=CC=C(C
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},
{
urn {
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datatype double,
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value fval { 178, 10, 0 }
},
{
urn {
label "Weight",
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datatype string,
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},
value sval "1166.93135224"
}
},
count {
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atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}