PC-Compounds ::= {
{
id {
id cid 71489735
},
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,
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
},
element {
o,
o,
o,
n,
n,
n,
n,
n,
n,
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,
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,
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
24,
24,
24,
25,
25,
27,
28,
29,
29,
29,
30,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
44,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
51,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
54,
55,
56,
56,
56,
57,
57,
57
},
aid2 {
16,
23,
26,
12,
16,
64,
11,
26,
69,
23,
32,
82,
27,
28,
85,
30,
31,
86,
39,
46,
101,
50,
122,
123,
13,
16,
58,
14,
23,
59,
15,
60,
61,
17,
62,
63,
22,
28,
25,
31,
19,
20,
65,
66,
21,
67,
68,
24,
70,
71,
26,
72,
73,
27,
35,
29,
74,
75,
30,
37,
38,
76,
36,
77,
78,
40,
79,
33,
80,
81,
34,
83,
84,
39,
87,
88,
41,
89,
45,
90,
91,
42,
92,
43,
93,
94,
95,
44,
96,
43,
97,
44,
98,
99,
100,
48,
102,
47,
103,
104,
50,
105,
106,
49,
107,
53,
108,
109,
110,
111,
52,
54,
112,
113,
55,
114,
115,
55,
118,
56,
116,
117,
119,
57,
120,
121,
124,
125,
126
},
order {
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
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,
double,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 5,
top 13,
bottom 16,
below 58,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 14,
bottom 23,
below 59,
parity any,
type tetrahedral
},
planar {
left 45,
ltop 36,
lbottom 102,
right 48,
rtop 49,
rbottom 107,
parity same,
type planar
},
planar {
left 53,
ltop 49,
lbottom 118,
right 55,
rtop 52,
rbottom 119,
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,
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
},
conformers {
{
x {
{ 102636, 10, -4 },
{ 85708, 10, -4 },
{ 109315, 10, -4 },
{ 86173, 10, -4 },
{ 96423, 10, -4 },
{ 72816, 10, -4 },
{ 76853, 10, -4 },
{ 102171, 10, -4 },
{ 3321, 10, -3 },
{ 26067, 10, -4 },
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{ 79959, 10, -4 },
{ 99064, 10, -4 },
{ 76853, 10, -4 },
{ 92851, 10, -4 },
{ 102171, 10, -4 },
{ 12935, 10, -3 },
{ 122671, 10, -4 },
{ 139135, 10, -4 },
{ 112886, 10, -4 },
{ 67391, 10, -4 },
{ 82601, 10, -4 },
{ 145813, 10, -4 },
{ 111633, 10, -4 },
{ 106208, 10, -4 },
{ 67391, 10, -4 },
{ 82689, 10, -4 },
{ 155598, 10, -4 },
{ 111633, 10, -4 },
{ 96335, 10, -4 },
{ 66137, 10, -4 },
{ 56352, 10, -4 },
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{ 5873, 10, -3 },
{ 162277, 10, -4 },
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{ 5873, 10, -3 },
{ 39889, 10, -4 },
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{ 5007, 10, -3 },
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{ 5007, 10, -3 },
{ 128954, 10, -4 },
{ 172062, 10, -4 },
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{ 157013, 10, -4 },
{ 16459, 10, -3 },
{ 120293, 10, -4 },
{ 5873, 10, -3 },
{ 34625, 10, -4 },
{ 42201, 10, -4 },
{ 120293, 10, -4 },
{ 44701, 10, -4 },
{ 134323, 10, -4 },
{ 44701, 10, -4 },
{ 134323, 10, -4 },
{ 27144, 10, -4 },
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{ 25813, 10, -4 },
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{ 38214, 10, -4 },
{ 36571, 10, -4 },
{ 16652, 10, -3 },
{ 172452, 10, -4 },
{ 169215, 10, -4 },
{ 163282, 10, -4 },
{ 156323, 10, -4 },
{ 150391, 10, -4 },
{ 188379, 10, -4 },
{ 183346, 10, -4 },
{ 153628, 10, -4 },
{ 15956, 10, -3 },
{ 27993, 10, -4 },
{ 2, 10, 0 },
{ 142359, 10, -4 },
{ 13757, 10, -3 },
{ 144916, 10, -4 }
},
y {
{ 9652, 10, -4 },
{ 41486, 10, -4 },
{ 2209, 10, -4 },
{ 15033, 10, -4 },
{ -9359, 10, -4 },
{ 29919, 10, -4 },
{ -29578, 10, -4 },
{ 522, 10, -2 },
{ 48123, 10, -4 },
{ 8202, 10, -3 },
{ -1916, 10, -4 },
{ 24538, 10, -4 },
{ -3978, 10, -4 },
{ 266, 10, -2 },
{ -13483, 10, -4 },
{ 759, 10, -3 },
{ 36105, 10, -4 },
{ -2012, 10, -3 },
{ -12677, 10, -4 },
{ -18058, 10, -4 },
{ -14739, 10, -4 },
{ -1653, 10, -3 },
{ 31981, 10, -4 },
{ -25501, 10, -4 },
{ 39153, 10, -4 },
{ -7296, 10, -4 },
{ -2653, 10, -3 },
{ -2153, 10, -3 },
{ -23439, 10, -4 },
{ 49153, 10, -4 },
{ 44153, 10, -4 },
{ 37362, 10, -4 },
{ 353, 10, -2 },
{ 42743, 10, -4 },
{ -1153, 10, -3 },
{ -30882, 10, -4 },
{ 34153, 10, -4 },
{ -3153, 10, -3 },
{ 4068, 10, -3 },
{ 54153, 10, -4 },
{ -1653, 10, -3 },
{ 39153, 10, -4 },
{ -2653, 10, -3 },
{ 49153, 10, -4 },
{ -2882, 10, -3 },
{ 57629, 10, -4 },
{ 65072, 10, -4 },
{ -36263, 10, -4 },
{ -45768, 10, -4 },
{ 74577, 10, -4 },
{ -74284, 10, -4 },
{ -64778, 10, -4 },
{ -53211, 10, -4 },
{ -76346, 10, -4 },
{ -62716, 10, -4 },
{ -85851, 10, -4 },
{ -87913, 10, -4 },
{ -7809, 10, -4 },
{ 19923, 10, -4 },
{ 2219, 10, -4 },
{ -3104, 10, -4 },
{ 20404, 10, -4 },
{ 25727, 10, -4 },
{ 13754, 10, -4 },
{ -23397, 10, -4 },
{ -25873, 10, -4 },
{ -9401, 10, -4 },
{ -6925, 10, -4 },
{ -15252, 10, -4 },
{ -14782, 10, -4 },
{ -12306, 10, -4 },
{ -18016, 10, -4 },
{ -20492, 10, -4 },
{ -28777, 10, -4 },
{ -31254, 10, -4 },
{ -2153, 10, -3 },
{ -20162, 10, -4 },
{ -17686, 10, -4 },
{ 44153, 10, -4 },
{ 40638, 10, -4 },
{ 43114, 10, -4 },
{ 24026, 10, -4 },
{ 32023, 10, -4 },
{ 29547, 10, -4 },
{ -35471, 10, -4 },
{ 58093, 10, -4 },
{ 46019, 10, -4 },
{ 48495, 10, -4 },
{ -533, 10, -3 },
{ -34158, 10, -4 },
{ -36634, 10, -4 },
{ 27953, 10, -4 },
{ -3773, 10, -3 },
{ 37404, 10, -4 },
{ 34928, 10, -4 },
{ 60353, 10, -4 },
{ -1343, 10, -3 },
{ 36053, 10, -4 },
{ -2963, 10, -3 },
{ 52253, 10, -4 },
{ 46845, 10, -4 },
{ -22926, 10, -4 },
{ 54708, 10, -4 },
{ 62508, 10, -4 },
{ 67992, 10, -4 },
{ 60193, 10, -4 },
{ -34984, 10, -4 },
{ -42848, 10, -4 },
{ -50647, 10, -4 },
{ 71657, 10, -4 },
{ 79456, 10, -4 },
{ -8048, 10, -3 },
{ -75157, 10, -4 },
{ -58582, 10, -4 },
{ -63905, 10, -4 },
{ -70149, 10, -4 },
{ -75472, 10, -4 },
{ -51932, 10, -4 },
{ -67331, 10, -4 },
{ -92048, 10, -4 },
{ -86724, 10, -4 },
{ 87913, 10, -4 },
{ 80741, 10, -4 },
{ -81846, 10, -4 },
{ -89192, 10, -4 },
{ -9398, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
11,
12,
15,
15,
17,
17,
22,
22,
25,
25,
27,
30,
35,
37,
38,
40,
41,
42
},
aid2 {
27,
28,
30,
31,
13,
14,
22,
28,
25,
31,
27,
35,
30,
37,
38,
40,
41,
42,
43,
44,
43,
44
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 118, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
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 30
},
{
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 '00000371F07FB000000000000000000000000000000162C000003060
0000000000005801FE00001E00100000000C28C19E043EC0F2C99000A803357754008280203102
2008D9A1B864980860F2C0D1B1942008609600C8C8071889C08E80000000000200000000000000
040000000000000000'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 "(9Z,12Z)-N-[2-[[2-[4-(3-aminopropylamino)butylamino]-1-(1H
-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]octa
deca-9,12-dienamide"
},
{
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 "(9Z,12Z)-N-[1-[[1-[4-(3-aminopropylamino)butylamino]-3-(1H
-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octade
ca-9,12-dienamide"
},
{
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 "(9Z,12Z)-N-[1-[[1-[4-(3-aminopropylam
ino)butylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-
indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide"
},
{
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 "(9Z,12Z)-N-[1-[[1-[4-(3-aminopropylamino)butylamino]-3-(1H
-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octade
ca-9,12-dienamide"
},
{
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 "(9Z,12Z)-N-[1-[[1-[4-(3-azanylpropylamino)butylamino]-3-(1
H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanyli
dene-propan-2-yl]octadeca-9,12-dienamide"
},
{
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 "(9Z,12Z)-N-[2-[[2-[4-(3-aminopropylamino)butylamino]-1-(1H
-indol-3-ylmethyl)-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]oc
tadeca-9,12-dienamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C47H69N7O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-1
6-28-45(55)53-44(34-38-36-52-42-27-20-18-25-40(38)42)47(57)54-43(33-37-35-51-4
1-26-19-17-24-39(37)41)46(56)50-32-22-21-30-49-31-23-29-48/h6-7,9-10,17-20,24-
27,35-36,43-44,49,51-52H,2-5,8,11-16,21-23,28-34,48H2,1H3,(H,50,56)(H,53,55)(H
,54,57)/b7-6-,10-9-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OCHAUUVRPDBJOZ-HZJYTTRNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 9, 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 "779.54618909"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C47H69N7O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "780.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=
CNC4=CC=CC=C43)C(=O)NCCCCNCCCN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(
CC3=CNC4=CC=CC=C43)C(=O)NCCCCNCCCN"
},
{
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 { 157, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "779.54618909"
}
},
count {
heavy-atom 57,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}