PC-Compounds ::= {
{
id {
id cid 24983198
},
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,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
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,
207,
208,
209,
210,
211,
212,
213,
214,
215
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
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,
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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,
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h,
h,
h,
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h,
h,
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h,
h,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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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,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
22,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
52,
53,
53,
53,
54,
54,
55,
55,
55,
56,
56,
56,
56,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
64,
64,
64,
65,
65,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
73,
73,
73,
74,
74,
75,
76,
77,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
80,
81,
81,
81,
82,
82,
82,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
87,
87,
88,
88,
88,
89,
89,
91,
91,
91,
92,
92,
93,
93,
93,
94,
95
},
aid2 {
36,
37,
66,
67,
83,
88,
89,
91,
92,
93,
28,
29,
36,
30,
31,
37,
32,
33,
44,
34,
35,
45,
44,
45,
44,
68,
45,
68,
20,
54,
72,
21,
57,
74,
63,
66,
166,
65,
67,
167,
68,
80,
176,
22,
23,
75,
76,
86,
201,
202,
87,
90,
90,
207,
208,
90,
209,
210,
32,
96,
97,
33,
98,
99,
34,
100,
101,
35,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
38,
39,
40,
112,
113,
41,
114,
115,
42,
116,
117,
43,
118,
119,
46,
120,
121,
47,
122,
123,
48,
124,
125,
49,
126,
127,
50,
128,
129,
51,
130,
131,
53,
132,
133,
55,
134,
135,
54,
62,
69,
136,
58,
137,
138,
66,
139,
59,
140,
141,
57,
64,
70,
142,
67,
143,
60,
144,
145,
61,
146,
147,
63,
148,
149,
65,
150,
151,
71,
152,
153,
154,
155,
73,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
168,
169,
170,
75,
171,
172,
173,
174,
76,
175,
77,
79,
78,
177,
178,
81,
179,
180,
82,
181,
182,
83,
183,
184,
84,
185,
186,
85,
187,
188,
191,
192,
86,
189,
190,
87,
193,
194,
195,
196,
197,
198,
89,
199,
200,
203,
204,
92,
205,
206,
211,
212,
94,
213,
214,
95,
215
},
order {
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
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,
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,
single,
single,
single,
single,
single,
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,
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,
triple,
single
}
},
stereo {
tetrahedral {
center 52,
above 54,
top 69,
bottom 62,
below 136,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 15,
top 52,
bottom 66,
below 139,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 57,
top 70,
bottom 64,
below 142,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 16,
top 56,
bottom 67,
below 143,
parity clockwise,
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,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
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,
207,
208,
209,
210,
211,
212,
213,
214,
215
},
conformers {
{
x {
{ 292754, 10, -4 },
{ 206152, 10, -4 },
{ 396678, 10, -4 },
{ 102229, 10, -4 },
{ 232133, 10, -4 },
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{ 2, 10, 0 },
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{ 212258, 10, -4 },
{ 183462, 10, -4 }
},
y {
{ 48191, 10, -4 },
{ 48191, 10, -4 },
{ 48191, 10, -4 },
{ 48191, 10, -4 },
{ -26809, 10, -4 },
{ -51809, 10, -4 },
{ -71809, 10, -4 },
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{ 38191, 10, -4 },
{ 38191, 10, -4 },
{ 33191, 10, -4 },
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style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
20,
21,
22,
23,
52,
54,
56,
57,
72,
74
},
aid2 {
44,
45,
44,
68,
45,
68,
20,
72,
21,
74,
22,
23,
75,
76,
69,
66,
70,
67,
75,
76
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
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value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
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source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 213, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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},
value ival 19
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{
urn {
label "Count",
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release "2021.05.07"
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value ival 6
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{
urn {
label "Count",
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value ival 53
},
{
urn {
label "Fingerprint",
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datatype fingerprint,
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release "2021.05.07"
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value binary '00000371F07FF800000000000000000000000000000162C000002C58
B000000000000001F800001E00180000000D28E196062F9017C81400EA191577740000040D3192
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},
{
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 "(2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[
11-[[(2S,3S)-2-[4-(4-guanidinobutyl)triazol-1-yl]-3-methyl-pentanoyl]amino]und
ecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5
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},
{
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 "(2S,3S)-2-[4-(5-aminopentyl)-1-triazolyl]-N-[11-[4-[4-[4-[
11-[[(2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]-1-triazolyl]-3-methyl-1-o
xopentyl]amino]-1-oxoundecyl]-1-piperazinyl]-6-[2-[2-(2-prop-2-ynoxyethoxy)eth
oxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]-11-oxoundecyl]-3-methylpent
anamide"
},
{
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 "(2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2S,3S)-2-[4-[4-(diaminomethylideneami
no)butyl]triazol-1-yl]-3-methylpentanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2
-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl
]-11-oxoundecyl]-3-methylpentanamide"
},
{
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 "(2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[
11-[[(2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methylpent
anoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]et
hylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-3-methylpentanamide"
},
{
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-[4-(5-azanylpentyl)-1,2,3-triazol-1-yl]-N-[11-[4
-[4-[4-[11-[[(2S,3S)-2-[4-[4-[bis(azanyl)methylideneamino]butyl]-1,2,3-triazol
-1-yl]-3-methyl-pentanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-y
noxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxidanylid
ene-undecyl]-3-methyl-pentanamide"
},
{
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-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[
11-[[(2S,3S)-2-[4-(4-guanidinobutyl)triazol-1-yl]-3-methyl-pentanoyl]amino]und
ecanoyl]piperazino]-6-[2-[2-(2-propargyloxyethoxy)ethoxy]ethylamino]-s-triazin
-2-yl]piperazino]-11-keto-undecyl]-3-methyl-valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C68H120N20O7/c1-6-47-93-49-51-95-52-50-94-48-38-7
5-66-76-67(85-43-39-83(40-44-85)59(89)32-23-17-13-9-11-15-19-27-35-72-63(91)61
(55(4)7-2)87-53-57(79-81-87)30-22-21-26-34-69)78-68(77-66)86-45-41-84(42-46-86
)60(90)33-24-18-14-10-12-16-20-28-36-73-64(92)62(56(5)8-3)88-54-58(80-82-88)31
-25-29-37-74-65(70)71/h1,53-56,61-62H,7-52,69H2,2-5H3,(H,72,91)(H,73,92)(H4,70
,71,74)(H,75,76,77,78)/t55-,56-,61-,62-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ICDBMAIJGLEPOY-BPLYCLBXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 8, 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 "1328.96488625"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C68H120N20O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1329.8"
},
{
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 "CCC(C)C(C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)C2=NC(=NC(=N2)NCCOC
COCCOCC#C)N3CCN(CC3)C(=O)CCCCCCCCCCNC(=O)C(C(C)CC)N4C=C(N=N4)CCCCN=C(N)N)N5C=C
(N=N5)CCCCCN"
},
{
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 "CC[C@H](C)[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)C2=NC(=NC(
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},
{
urn {
label "Topological",
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value fval { 336, 10, 0 }
},
{
urn {
label "Weight",
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datatype string,
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software "PubChem",
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},
value sval "1328.96488625"
}
},
count {
heavy-atom 95,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}