PC-Compounds ::= {
{
id {
id cid 70689413
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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18,
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27,
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104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
element {
o,
o,
o,
o,
o,
o,
o,
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,
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,
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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
}
},
bonds {
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1,
2,
3,
4,
5,
6,
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,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23,
25,
25,
25,
26,
26,
28,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
40,
41,
42,
42,
43,
43,
44,
44,
44,
45,
45,
46,
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47,
47,
48,
48,
49,
49,
50,
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51,
51,
52,
53,
53,
54,
54,
55,
55,
56,
56,
58,
58,
59,
59,
60
},
aid2 {
22,
24,
27,
29,
38,
39,
57,
118,
16,
27,
36,
17,
22,
70,
18,
24,
73,
28,
29,
78,
23,
39,
81,
31,
38,
47,
40,
41,
94,
43,
111,
112,
19,
22,
61,
20,
24,
62,
21,
29,
63,
26,
64,
65,
25,
66,
67,
34,
35,
68,
27,
30,
69,
32,
71,
72,
33,
40,
37,
38,
74,
42,
75,
76,
39,
44,
77,
43,
79,
80,
41,
46,
82,
83,
84,
85,
86,
87,
88,
89,
90,
45,
91,
92,
93,
48,
50,
51,
95,
96,
97,
98,
99,
53,
54,
49,
100,
101,
102,
103,
52,
104,
52,
105,
55,
106,
56,
107,
108,
58,
109,
59,
110,
57,
113,
57,
114,
60,
115,
60,
116,
117
},
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,
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single,
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single,
single,
single,
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single,
single,
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single,
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single,
single,
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single,
single,
single,
single,
single,
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single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 8,
top 22,
bottom 19,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 9,
top 20,
bottom 24,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 21,
bottom 29,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 12,
top 30,
bottom 27,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 11,
top 37,
bottom 38,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 13,
top 44,
bottom 39,
below 77,
parity counterclockwise,
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,
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47,
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49,
50,
51,
52,
53,
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55,
56,
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60,
61,
62,
63,
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66,
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100,
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102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
conformers {
{
x {
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{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
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{ 5135, 10, -3 },
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{ 4269, 10, -3 },
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{ 94651, 10, -4 },
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{ 4269, 10, -3 },
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{ 85991, 10, -4 },
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{ 94651, 10, -4 },
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{ 3403, 10, -3 },
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{ 80622, 10, -4 },
{ 108681, 10, -4 },
{ 94651, 10, -4 },
{ 129292, 10, -4 }
},
y {
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{ 281, 10, -2 },
{ 81, 10, -2 },
{ -19, 10, -2 },
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{ -19, 10, -2 },
{ 81, 10, -2 },
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{ 231, 10, -2 },
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{ -319, 10, -2 },
{ -19, 10, -2 },
{ 131, 10, -2 },
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{ 26162, 10, -4 },
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{ 281, 10, -2 },
{ 131, 10, -2 },
{ -69, 10, -2 },
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{ -36376, 10, -4 },
{ -369, 10, -2 },
{ 231, 10, -2 },
{ -119, 10, -2 },
{ 381, 10, -2 },
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{ 131, 10, -2 },
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{ -2302, 10, -3 },
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{ -469, 10, -2 },
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{ 431, 10, -2 },
{ 431, 10, -2 },
{ -369, 10, -2 },
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{ 531, 10, -2 },
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{ -1, 10, 0 },
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{ -14779, 10, -4 },
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{ 16441, 10, -4 },
{ -25, 10, -1 },
{ -2, 10, 0 },
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{ 293, 10, -2 },
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{ -37726, 10, -4 },
{ -19, 10, -2 },
{ 343, 10, -2 },
{ 14177, 10, -4 },
{ 7274, 10, -4 },
{ -2, 10, 0 },
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{ 2427, 10, -4 },
{ 11161, 10, -4 },
{ 25085, 10, -4 },
{ 32268, 10, -4 },
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{ -119, 10, -2 },
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{ 162, 10, -2 },
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{ -5, 10, 0 },
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{ 4, 10, 0 },
{ 4, 10, 0 },
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{ 25, 10, -1 },
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{ -581, 10, -2 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 643, 10, -2 },
{ -581, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
16,
17,
18,
23,
26,
26,
28,
31,
33,
33,
41,
42,
42,
45,
45,
46,
48,
49,
50,
51,
53,
54,
55,
56,
58,
59
},
aid2 {
40,
41,
19,
20,
21,
30,
33,
40,
37,
44,
41,
46,
48,
50,
51,
53,
54,
49,
52,
52,
55,
56,
58,
59,
57,
57,
60,
60
}
}
}
}
}
},
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 { 147, 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 8
},
{
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 11
},
{
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 '00000371F07FF8000000000000000000000000000001600000003060
C000000000005801F400001E00100800000D2CC19E043EC6F3C99200A803357754008280203122
2008D9A1BE6C980866F2C291B394700864D611C8D80798C9E08EA0000000000200004000000000
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 "(3S,6S,9S,12S,15S,18R)-15-(4-aminobutyl)-9-benzyl-3-[(4-hy
droxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-12-isopropyl-1,6,7-trimethyl-1,4,
7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone"
},
{
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 "(3S,6S,9S,12S,15S,18R)-15-(4-aminobutyl)-3-[(4-hydroxyphen
yl)methyl]-18-(1H-indol-3-ylmethyl)-1,6,7-trimethyl-9-(phenylmethyl)-12-propan
-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone"
},
{
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 "(3S,6S,9S,12S,15S,18
R)-15-(4-aminobutyl)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-18-(1H-in
dol-3-ylmethyl)-1,6,7-trimethyl-12-propan-2-yl-1,4,7,10,13,16-hexazacyclooctad
ecane-2,5,8,11,14,17-hexone"
},
{
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 "(3S,6S,9S,12S,15S,18R)-15-(4-aminobutyl)-9-benzyl-3-[(4-hy
droxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-1,6,7-trimethyl-12-propan-2-yl-1,
4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone"
},
{
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 "(3S,6S,9S,12S,15S,18R)-15-(4-azanylbutyl)-3-[(4-hydroxyphe
nyl)methyl]-18-(1H-indol-3-ylmethyl)-1,6,7-trimethyl-9-(phenylmethyl)-12-propa
n-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone"
},
{
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 "(3S,6S,9S,12S,15S,18R)-15-(4-aminobutyl)-9-benzyl-3-(4-hyd
roxybenzyl)-18-(1H-indol-3-ylmethyl)-12-isopropyl-1,6,7-trimethyl-1,4,7,10,13,
16-hexazacyclooctadecane-2,5,8,11,14,17-triquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C45H58N8O7/c1-27(2)39-43(58)50-36(23-29-13-7-6-8-
14-29)44(59)52(4)28(3)40(55)49-37(24-30-18-20-32(54)21-19-30)45(60)53(5)38(25-
31-26-47-34-16-10-9-15-33(31)34)42(57)48-35(41(56)51-39)17-11-12-22-46/h6-10,1
3-16,18-21,26-28,35-39,47,54H,11-12,17,22-25,46H2,1-5H3,(H,48,57)(H,49,55)(H,5
0,58)(H,51,56)/t28-,35-,36-,37-,38+,39-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RLJBXZMGMNTLBQ-GOSPLTSISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "822.44284622"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C45H58N8O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "823.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C)CC2=C
C=CC=C2)C(C)C)CCCCN)CC3=CNC4=CC=CC=C43)C)CC5=CC=C(C=C5)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1C(=O)N[C@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N[C@H](C
(=O)N[C@H](C(=O)N1C)CC2=CC=CC=C2)C(C)C)CCCCN)CC3=CNC4=CC=CC=C43)C)CC5=CC=C(C=C
5)O"
},
{
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 { 219, 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 "822.44284622"
}
},
count {
heavy-atom 60,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}