PC-Compounds ::= {
{
id {
id cid 70689414
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
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25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
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103,
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,
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
}
},
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,
21,
21,
21,
22,
22,
22,
24,
24,
24,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
57,
58,
58,
59,
59
},
aid2 {
20,
23,
25,
31,
37,
38,
60,
118,
18,
20,
33,
16,
23,
67,
19,
31,
73,
25,
30,
42,
22,
37,
87,
32,
38,
92,
44,
45,
102,
43,
109,
110,
17,
20,
61,
27,
28,
62,
24,
25,
63,
21,
23,
64,
26,
65,
66,
29,
31,
68,
36,
69,
70,
34,
71,
72,
74,
75,
76,
77,
78,
79,
35,
80,
81,
38,
41,
82,
37,
39,
83,
84,
85,
86,
43,
88,
89,
40,
44,
47,
48,
46,
90,
91,
45,
49,
93,
94,
95,
96,
97,
98,
99,
100,
101,
50,
53,
54,
51,
103,
52,
104,
55,
105,
56,
106,
57,
107,
57,
108,
58,
111,
59,
112,
56,
113,
114,
115,
60,
116,
60,
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,
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,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 9,
top 17,
bottom 20,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 8,
top 24,
bottom 25,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 10,
top 21,
bottom 23,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 12,
top 31,
bottom 29,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 11,
top 41,
bottom 38,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 13,
top 39,
bottom 37,
below 83,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
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59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
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75,
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80,
81,
82,
83,
84,
85,
86,
87,
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91,
92,
93,
94,
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96,
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100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 65011, 10, -4 },
{ 85991, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 50351, 10, -4 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 78519, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
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{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 84947, 10, -4 },
{ 80516, 10, -4 },
{ 58671, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 5367, 10, -3 },
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{ 85991, 10, -4 },
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{ 94651, 10, -4 },
{ 43784, 10, -4 },
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{ 85991, 10, -4 },
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{ 3634, 10, -3 },
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{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 26836, 10, -4 },
{ 24773, 10, -4 },
{ 94651, 10, -4 },
{ 120632, 10, -4 },
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{ 120632, 10, -4 },
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{ 3615, 10, -3 },
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{ 51021, 10, -4 },
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{ 108681, 10, -4 },
{ 37619, 10, -4 },
{ 30938, 10, -4 },
{ 80622, 10, -4 },
{ 108681, 10, -4 },
{ 25369, 10, -4 },
{ 2, 10, 0 },
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{ 97942, 10, -4 },
{ 22221, 10, -4 },
{ 1888, 10, -3 },
{ 94651, 10, -4 },
{ 126002, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 }
},
y {
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{ -69, 10, -2 },
{ 81, 10, -2 },
{ -3056, 10, -3 },
{ -69, 10, -2 },
{ -19, 10, -2 },
{ -519, 10, -2 },
{ 281, 10, -2 },
{ 81, 10, -2 },
{ -169, 10, -2 },
{ 81, 10, -2 },
{ -219, 10, -2 },
{ -169, 10, -2 },
{ -41309, 10, -4 },
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{ 131, 10, -2 },
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{ 231, 10, -2 },
{ -69, 10, -2 },
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{ -19, 10, -2 },
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{ -19, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 81, 10, -2 },
{ 7176, 10, -4 },
{ 26162, 10, -4 },
{ -169, 10, -2 },
{ -19, 10, -2 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ 381, 10, -2 },
{ 131, 10, -2 },
{ -2556, 10, -3 },
{ 381, 10, -2 },
{ -169, 10, -2 },
{ -69, 10, -2 },
{ -319, 10, -2 },
{ -2659, 10, -3 },
{ -119, 10, -2 },
{ 131, 10, -2 },
{ 231, 10, -2 },
{ -34638, 10, -4 },
{ -36376, 10, -4 },
{ -369, 10, -2 },
{ 431, 10, -2 },
{ 431, 10, -2 },
{ -19912, 10, -4 },
{ -39482, 10, -4 },
{ 531, 10, -2 },
{ 531, 10, -2 },
{ -319, 10, -2 },
{ -469, 10, -2 },
{ -2302, 10, -3 },
{ -32804, 10, -4 },
{ 581, 10, -2 },
{ -369, 10, -2 },
{ -519, 10, -2 },
{ -469, 10, -2 },
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{ 16441, 10, -4 },
{ 293, 10, -2 },
{ -1, 10, 0 },
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{ -7726, 10, -4 },
{ 112, 10, -2 },
{ -10911, 10, -4 },
{ 22274, 10, -4 },
{ 29177, 10, -4 },
{ 7023, 10, -4 },
{ 13926, 10, -4 },
{ -2, 10, 0 },
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{ 2427, 10, -4 },
{ 11161, 10, -4 },
{ 25085, 10, -4 },
{ 32268, 10, -4 },
{ 27238, 10, -4 },
{ -10794, 10, -4 },
{ -14779, 10, -4 },
{ -19, 10, -2 },
{ -25, 10, -1 },
{ 381, 10, -2 },
{ 443, 10, -2 },
{ 381, 10, -2 },
{ -281, 10, -2 },
{ 14177, 10, -4 },
{ 7274, 10, -4 },
{ -30823, 10, -4 },
{ -37726, 10, -4 },
{ -2, 10, 0 },
{ -119, 10, -2 },
{ -181, 10, -2 },
{ -119, 10, -2 },
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{ 162, 10, -2 },
{ 18469, 10, -4 },
{ 22023, 10, -4 },
{ 28926, 10, -4 },
{ -35917, 10, -4 },
{ -47473, 10, -4 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -13846, 10, -4 },
{ -45549, 10, -4 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 343, 10, -2 },
{ 25, 10, -1 },
{ -257, 10, -2 },
{ -5, 10, 0 },
{ -18879, 10, -4 },
{ -3473, 10, -3 },
{ 643, 10, -2 },
{ -338, 10, -2 },
{ -581, 10, -2 },
{ -581, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
16,
18,
19,
22,
30,
32,
35,
35,
36,
36,
40,
40,
45,
46,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
58,
59
},
aid2 {
44,
45,
17,
24,
21,
29,
41,
39,
40,
44,
47,
48,
45,
49,
50,
53,
54,
51,
52,
55,
56,
57,
57,
58,
59,
56,
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,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-15-[(4-hy
droxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-isopropyl-1,4,18-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,12R,15S,18S)-9-(4-aminobutyl)-15-[(4-hydroxyphen
yl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,18-trimethyl-3-(phenylmethyl)-6-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,12R,15S,18
S)-9-(4-aminobutyl)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-12-(1H-in
dol-3-ylmethyl)-1,4,18-trimethyl-6-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,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-15-[(4-hy
droxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,18-trimethyl-6-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,12R,15S,18S)-9-(4-azanylbutyl)-15-[(4-hydroxyphe
nyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,18-trimethyl-3-(phenylmethyl)-6-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,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-15-(4-hyd
roxybenzyl)-12-(1H-indol-3-ylmethyl)-6-isopropyl-1,4,18-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)39-45(60)53(5)38(24-29-13-7-6-
8-14-29)44(59)52(4)28(3)40(55)49-36(23-30-18-20-32(54)21-19-30)42(57)50-37(25-
31-26-47-34-16-10-9-15-33(31)34)43(58)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,48,58)(H,49,55)(H,5
0,57)(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 "JOCSFFZMFPMZFX-GERVPSNRSA-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)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1C)CC2=C
C=CC=C2)C)C(C)C)CCCCN)CC3=CNC4=CC=CC=C43)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)C)CCCCN)CC3=CNC4=CC=CC=C43)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
}
}
}