PC-Compounds ::= {
{
id {
id cid 71489738
},
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,
127,
128,
129,
130
},
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,
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,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
33,
33,
34,
34,
34,
35,
35,
37,
37,
38,
39,
40,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
53,
53,
54,
55,
55,
55,
56,
56,
56,
57,
57
},
aid2 {
31,
32,
36,
24,
32,
94,
27,
31,
95,
38,
39,
100,
36,
42,
103,
40,
41,
106,
50,
55,
122,
57,
129,
130,
12,
13,
58,
59,
14,
60,
61,
15,
62,
63,
16,
64,
65,
17,
66,
67,
18,
68,
69,
19,
70,
71,
20,
72,
73,
21,
74,
75,
22,
76,
77,
23,
78,
79,
25,
80,
81,
28,
82,
83,
26,
31,
84,
32,
85,
86,
30,
87,
88,
29,
36,
89,
34,
90,
91,
33,
92,
93,
35,
38,
37,
41,
44,
96,
97,
39,
45,
40,
47,
98,
48,
49,
99,
43,
101,
102,
46,
104,
105,
107,
108,
109,
51,
110,
50,
111,
112,
53,
113,
52,
114,
54,
115,
116,
117,
52,
118,
119,
54,
120,
121,
56,
123,
124,
57,
125,
126,
127,
128
},
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,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 4,
top 26,
bottom 31,
below 84,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 5,
top 29,
bottom 36,
below 89,
parity any,
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,
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
},
conformers {
{
x {
{ 102636, 10, -4 },
{ 109315, 10, -4 },
{ 85708, 10, -4 },
{ 96423, 10, -4 },
{ 86173, 10, -4 },
{ 76853, 10, -4 },
{ 72816, 10, -4 },
{ 102171, 10, -4 },
{ 3321, 10, -3 },
{ 26067, 10, -4 },
{ 172062, 10, -4 },
{ 162277, 10, -4 },
{ 17874, 10, -3 },
{ 155598, 10, -4 },
{ 188525, 10, -4 },
{ 145813, 10, -4 },
{ 195204, 10, -4 },
{ 139135, 10, -4 },
{ 204989, 10, -4 },
{ 12935, 10, -3 },
{ 211667, 10, -4 },
{ 122671, 10, -4 },
{ 221452, 10, -4 },
{ 89744, 10, -4 },
{ 112886, 10, -4 },
{ 79959, 10, -4 },
{ 89279, 10, -4 },
{ 228131, 10, -4 },
{ 99064, 10, -4 },
{ 76853, 10, -4 },
{ 92851, 10, -4 },
{ 106208, 10, -4 },
{ 102171, 10, -4 },
{ 237916, 10, -4 },
{ 67391, 10, -4 },
{ 82601, 10, -4 },
{ 111633, 10, -4 },
{ 82689, 10, -4 },
{ 67391, 10, -4 },
{ 111633, 10, -4 },
{ 96335, 10, -4 },
{ 66137, 10, -4 },
{ 56352, 10, -4 },
{ 244594, 10, -4 },
{ 5873, 10, -3 },
{ 49674, 10, -4 },
{ 120293, 10, -4 },
{ 5873, 10, -3 },
{ 120293, 10, -4 },
{ 39889, 10, -4 },
{ 5007, 10, -3 },
{ 5007, 10, -3 },
{ 128954, 10, -4 },
{ 128954, 10, -4 },
{ 36317, 10, -4 },
{ 29639, 10, -4 },
{ 32745, 10, -4 },
{ 177326, 10, -4 },
{ 169749, 10, -4 },
{ 157013, 10, -4 },
{ 16459, 10, -3 },
{ 173477, 10, -4 },
{ 181053, 10, -4 },
{ 160862, 10, -4 },
{ 153286, 10, -4 },
{ 193789, 10, -4 },
{ 186213, 10, -4 },
{ 14055, 10, -3 },
{ 148126, 10, -4 },
{ 18994, 10, -3 },
{ 197516, 10, -4 },
{ 144399, 10, -4 },
{ 136822, 10, -4 },
{ 210253, 10, -4 },
{ 202676, 10, -4 },
{ 124086, 10, -4 },
{ 131663, 10, -4 },
{ 206404, 10, -4 },
{ 21398, 10, -3 },
{ 127935, 10, -4 },
{ 120359, 10, -4 },
{ 226716, 10, -4 },
{ 21914, 10, -3 },
{ 87818, 10, -4 },
{ 107623, 10, -4 },
{ 115199, 10, -4 },
{ 79754, 10, -4 },
{ 73821, 10, -4 },
{ 9342, 10, -3 },
{ 222867, 10, -4 },
{ 230443, 10, -4 },
{ 9927, 10, -3 },
{ 105203, 10, -4 },
{ 94497, 10, -4 },
{ 80106, 10, -4 },
{ 24318, 10, -3 },
{ 235603, 10, -4 },
{ 88889, 10, -4 },
{ 90135, 10, -4 },
{ 78779, 10, -4 },
{ 71401, 10, -4 },
{ 63825, 10, -4 },
{ 7089, 10, -3 },
{ 51089, 10, -4 },
{ 58665, 10, -4 },
{ 100245, 10, -4 },
{ 23998, 10, -3 },
{ 248735, 10, -4 },
{ 249209, 10, -4 },
{ 5873, 10, -3 },
{ 54937, 10, -4 },
{ 47361, 10, -4 },
{ 120293, 10, -4 },
{ 5873, 10, -3 },
{ 120293, 10, -4 },
{ 34625, 10, -4 },
{ 42201, 10, -4 },
{ 44701, 10, -4 },
{ 44701, 10, -4 },
{ 134323, 10, -4 },
{ 134323, 10, -4 },
{ 27144, 10, -4 },
{ 41786, 10, -4 },
{ 40142, 10, -4 },
{ 24169, 10, -4 },
{ 25813, 10, -4 },
{ 38214, 10, -4 },
{ 36571, 10, -4 },
{ 27993, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -5412, 10, -4 },
{ -12855, 10, -4 },
{ 26423, 10, -4 },
{ -24422, 10, -4 },
{ -31, 10, -4 },
{ -44641, 10, -4 },
{ 14855, 10, -4 },
{ 37136, 10, -4 },
{ 3306, 10, -3 },
{ 66956, 10, -4 },
{ -43883, 10, -4 },
{ -45945, 10, -4 },
{ -51326, 10, -4 },
{ -38502, 10, -4 },
{ -49264, 10, -4 },
{ -40565, 10, -4 },
{ -56707, 10, -4 },
{ -33122, 10, -4 },
{ -54645, 10, -4 },
{ -35184, 10, -4 },
{ -62088, 10, -4 },
{ -27741, 10, -4 },
{ -60026, 10, -4 },
{ -16979, 10, -4 },
{ -29803, 10, -4 },
{ -19041, 10, -4 },
{ 9474, 10, -4 },
{ -67469, 10, -4 },
{ 11537, 10, -4 },
{ -28546, 10, -4 },
{ -7474, 10, -4 },
{ -2236, 10, -3 },
{ 21042, 10, -4 },
{ -65406, 10, -4 },
{ -31594, 10, -4 },
{ 16917, 10, -4 },
{ 24089, 10, -4 },
{ -36594, 10, -4 },
{ -41594, 10, -4 },
{ 34089, 10, -4 },
{ 29089, 10, -4 },
{ 22298, 10, -4 },
{ 20236, 10, -4 },
{ -7285, 10, -3 },
{ -26594, 10, -4 },
{ 27679, 10, -4 },
{ 19089, 10, -4 },
{ -46594, 10, -4 },
{ 39089, 10, -4 },
{ 25617, 10, -4 },
{ -31594, 10, -4 },
{ -41594, 10, -4 },
{ 24089, 10, -4 },
{ 34089, 10, -4 },
{ 42565, 10, -4 },
{ 50008, 10, -4 },
{ 59513, 10, -4 },
{ -40607, 10, -4 },
{ -38131, 10, -4 },
{ -49222, 10, -4 },
{ -51698, 10, -4 },
{ -54603, 10, -4 },
{ -57079, 10, -4 },
{ -35226, 10, -4 },
{ -3275, 10, -3 },
{ -45988, 10, -4 },
{ -43511, 10, -4 },
{ -43841, 10, -4 },
{ -46317, 10, -4 },
{ -59983, 10, -4 },
{ -6246, 10, -3 },
{ -29845, 10, -4 },
{ -27369, 10, -4 },
{ -51368, 10, -4 },
{ -48892, 10, -4 },
{ -3846, 10, -3 },
{ -40936, 10, -4 },
{ -65364, 10, -4 },
{ -6784, 10, -3 },
{ -24464, 10, -4 },
{ -21988, 10, -4 },
{ -56749, 10, -4 },
{ -54273, 10, -4 },
{ -22872, 10, -4 },
{ -33079, 10, -4 },
{ -35556, 10, -4 },
{ -12845, 10, -4 },
{ -18168, 10, -4 },
{ 486, 10, -3 },
{ -70745, 10, -4 },
{ -73221, 10, -4 },
{ 534, 10, -3 },
{ 10663, 10, -4 },
{ -30315, 10, -4 },
{ -1309, 10, -4 },
{ -6213, 10, -3 },
{ -59654, 10, -4 },
{ -36594, 10, -4 },
{ 29089, 10, -4 },
{ -50534, 10, -4 },
{ 25575, 10, -4 },
{ 28051, 10, -4 },
{ 8962, 10, -4 },
{ 1696, 10, -3 },
{ 14484, 10, -4 },
{ 4303, 10, -3 },
{ -7699, 10, -3 },
{ -77464, 10, -4 },
{ -68709, 10, -4 },
{ -20394, 10, -4 },
{ 30955, 10, -4 },
{ 33432, 10, -4 },
{ 12889, 10, -4 },
{ -52794, 10, -4 },
{ 45289, 10, -4 },
{ 2234, 10, -3 },
{ 19864, 10, -4 },
{ -28494, 10, -4 },
{ -44694, 10, -4 },
{ 20989, 10, -4 },
{ 37189, 10, -4 },
{ 31781, 10, -4 },
{ 39645, 10, -4 },
{ 47444, 10, -4 },
{ 52928, 10, -4 },
{ 45129, 10, -4 },
{ 56593, 10, -4 },
{ 64392, 10, -4 },
{ 7285, 10, -3 },
{ 65678, 10, -4 }
},
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 {
6,
6,
8,
8,
24,
27,
30,
30,
33,
33,
35,
35,
37,
37,
39,
40,
45,
47,
48,
49,
51,
53
},
aid2 {
38,
39,
40,
41,
26,
29,
35,
38,
37,
41,
39,
45,
40,
47,
48,
49,
51,
53,
52,
54,
52,
54
}
}
}
}
}
},
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 { 109, 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 32
},
{
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 "N-[2-[[2-[4-(3-aminopropylamino)butylamino]-1-(1H-indol-3-
ylmethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]octadecanamide"
},
{
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 "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]octadecanamide"
},
{
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 "N-[1-[[1-[4-(3-aminopropylamino)butylamino]-3-(1
H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan
-2-yl]octadecanamide"
},
{
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 "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]octadecanamide"
},
{
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 "N-[1-[[1-[4-(3-azanylpropylamino)butylamino]-3-(1H-indol-3
-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-prop
an-2-yl]octadecanamide"
},
{
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 "N-[2-[[2-[4-(3-aminopropylamino)butylamino]-1-(1H-indol-3-
ylmethyl)-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]stearamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C47H73N7O3/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/h17-20,24-27,35-36,
43-44,49,51-52H,2-16,21-23,28-34,48H2,1H3,(H,50,56)(H,53,55)(H,54,57)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WVOLGTMYIPAPAN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 101, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "783.57748922"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C47H73N7O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "784.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CN
C4=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 "CCCCCCCCCCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CN
C4=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 "783.57748922"
}
},
count {
heavy-atom 57,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}