PC-Compounds ::= {
{
id {
id cid 71551532
},
atoms {
aid {
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2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
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63,
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68,
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79,
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82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101
},
element {
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
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1,
2,
3,
4,
5,
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,
15,
16,
16,
16,
17,
17,
17,
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34,
34,
34,
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36,
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38,
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41,
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42,
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50,
50,
51,
51,
52,
52,
53,
54,
55,
55,
56,
56,
57,
57,
58
},
aid2 {
22,
23,
31,
35,
37,
47,
16,
22,
65,
21,
23,
67,
18,
35,
69,
26,
31,
74,
28,
29,
75,
32,
33,
78,
37,
38,
84,
30,
47,
85,
54,
100,
101,
17,
23,
59,
20,
60,
61,
19,
22,
62,
24,
63,
64,
25,
29,
30,
31,
66,
27,
33,
28,
36,
34,
37,
68,
32,
39,
40,
70,
71,
72,
42,
73,
41,
76,
77,
38,
43,
79,
80,
81,
45,
82,
44,
83,
48,
49,
46,
86,
44,
87,
88,
46,
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90,
50,
51,
91,
52,
92,
54,
55,
53,
93,
53,
94,
95,
56,
57,
96,
58,
97,
58,
98,
99
},
order {
double,
double,
double,
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,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
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double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 7,
top 17,
bottom 23,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 9,
top 19,
bottom 22,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 8,
top 30,
bottom 31,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 10,
top 34,
bottom 37,
below 68,
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,
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41,
42,
43,
44,
45,
46,
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48,
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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
},
conformers {
{
x {
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{ 56449, 10, -4 },
{ 2839, 10, -3 },
{ 42434, 10, -4 },
{ 65083, 10, -4 },
{ 59698, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
16,
18,
20,
20,
21,
24,
24,
25,
25,
26,
27,
27,
28,
32,
36,
39,
40,
41,
41,
42,
43,
45,
48,
49,
50,
50,
51,
52,
54,
55,
56,
57
},
aid2 {
28,
29,
32,
33,
17,
19,
25,
29,
30,
27,
33,
28,
36,
34,
32,
39,
40,
42,
43,
45,
44,
48,
49,
46,
44,
46,
51,
52,
54,
55,
53,
53,
56,
57,
58,
58
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 148, 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 7
},
{
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 9
},
{
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 9
},
{
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 '00000371F07FF800000000000000000000000000000162C000003060
C180000000005801FE00001E00100000000C28C19E043CC0F2C99000A803357754008280203502
2008D9A1B864D80860FAC0D5B1942188609600C8C9C71889C08E80000000000200000000000000
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 "2-amino-N-[[(2S,5S,11S,14S)-5-benzyl-11,14-bis(1H-indol-3-
ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]be
nzamide"
},
{
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 "2-amino-N-[[(2S,5S,11S,14S)-11,14-bis(1H-indol-3-ylmethyl)
-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]m
ethyl]benzamide"
},
{
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 "2-amino-N-[[(2S,5S,11S,14S<
/I>)-5-benzyl-11,14-bis(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7
,10,13-pentazacyclopentadec-2-yl]methyl]benzamide"
},
{
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 "2-amino-N-[[(2S,5S,11S,14S)-5-benzyl-11,14-bis(1H-indol-3-
ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]be
nzamide"
},
{
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 "2-azanyl-N-[[(2S,5S,11S,14S)-11,14-bis(1H-indol-3-ylmethyl
)-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13-pentazacycl
opentadec-2-yl]methyl]benzamide"
},
{
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 "2-amino-N-[[(2S,5S,11S,14S)-5-benzyl-11,14-bis(1H-indol-3-
ylmethyl)-3,6,9,12,15-pentaketo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]b
enzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C43H43N9O6/c44-31-15-7-4-14-30(31)39(54)47-23-37-
43(58)50-34(18-25-10-2-1-3-11-25)40(55)48-24-38(53)49-35(19-26-21-45-32-16-8-5
-12-28(26)32)41(56)51-36(42(57)52-37)20-27-22-46-33-17-9-6-13-29(27)33/h1-17,2
1-22,34-37,45-46H,18-20,23-24,44H2,(H,47,54)(H,48,55)(H,49,53)(H,50,58)(H,51,5
6)(H,52,57)/t34-,35-,36-,37-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LBMGRGYCWIMMTB-BQYLNSIHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "781.33363013"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C43H43N9O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "781.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CNC
(=O)C3=CC=CC=C3N)CC4=CNC5=CC=CC=C54)CC6=CNC7=CC=CC=C76"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)
CC2=CC=CC=C2)CNC(=O)C3=CC=CC=C3N)CC4=CNC5=CC=CC=C54)CC6=CNC7=CC=CC=C76"
},
{
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 { 232, 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 "781.33363013"
}
},
count {
heavy-atom 58,
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
}
}
}