PC-Compounds ::= {
{
id {
id cid 11125657
},
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
},
element {
o,
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,
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,
5,
6,
6,
7,
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,
21,
21,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
28,
28,
28,
30,
30,
30,
31,
32,
32,
32,
33,
33,
33,
34,
34,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
42,
42,
43,
43,
44,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
56,
56,
57,
57,
58
},
aid2 {
23,
27,
29,
31,
35,
42,
105,
41,
40,
17,
20,
23,
21,
26,
31,
27,
30,
76,
25,
35,
77,
29,
33,
81,
32,
41,
89,
37,
40,
91,
44,
45,
99,
18,
27,
59,
19,
60,
61,
20,
62,
63,
64,
65,
22,
29,
66,
24,
67,
68,
25,
26,
69,
70,
28,
71,
72,
73,
34,
74,
75,
38,
40,
78,
37,
35,
36,
79,
41,
42,
80,
43,
44,
39,
82,
83,
84,
85,
46,
86,
87,
47,
48,
88,
49,
90,
45,
50,
92,
51,
52,
53,
93,
94,
95,
96,
97,
98,
100,
101,
102,
54,
103,
55,
104,
56,
106,
57,
107,
55,
108,
109,
58,
110,
58,
111,
112
},
order {
double,
double,
double,
double,
double,
single,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 9,
top 18,
bottom 27,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 10,
top 22,
bottom 29,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 12,
top 28,
bottom 23,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 11,
top 38,
bottom 40,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 14,
top 36,
bottom 35,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 13,
top 42,
bottom 41,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 6,
top 33,
bottom 49,
below 90,
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
},
conformers {
{
x {
{ 71672, 10, -4 },
{ 56001, 10, -4 },
{ 7198, 10, -3 },
{ 65964, 10, -4 },
{ 63909, 10, -4 },
{ 67583, 10, -4 },
{ 10064, 10, -3 },
{ 42919, 10, -4 },
{ 80981, 10, -4 },
{ 7332, 10, -3 },
{ 55, 10, -1 },
{ 79641, 10, -4 },
{ 9064, 10, -3 },
{ 8564, 10, -3 },
{ 4634, 10, -3 },
{ 98796, 10, -4 },
{ 7232, 10, -3 },
{ 73249, 10, -4 },
{ 8805, 10, -3 },
{ 93463, 10, -4 },
{ 8198, 10, -3 },
{ 8935, 10, -3 },
{ 80981, 10, -4 },
{ 85299, 10, -4 },
{ 88301, 10, -4 },
{ 75412, 10, -4 },
{ 6366, 10, -3 },
{ 97876, 10, -4 },
{ 8198, 10, -3 },
{ 55, 10, -1 },
{ 64659, 10, -4 },
{ 75981, 10, -4 },
{ 8564, 10, -3 },
{ 100163, 10, -4 },
{ 70981, 10, -4 },
{ 66218, 10, -4 },
{ 55, 10, -1 },
{ 5, 10, 0 },
{ 58284, 10, -4 },
{ 4634, 10, -3 },
{ 9064, 10, -3 },
{ 7698, 10, -3 },
{ 109332, 10, -4 },
{ 93665, 10, -4 },
{ 108483, 10, -4 },
{ 4, 10, 0 },
{ 54458, 10, -4 },
{ 49046, 10, -4 },
{ 7698, 10, -3 },
{ 118386, 10, -4 },
{ 116687, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 12659, 10, -3 },
{ 125741, 10, -4 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 65095, 10, -4 },
{ 72742, 10, -4 },
{ 67049, 10, -4 },
{ 93977, 10, -4 },
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{ 48923, 10, -4 },
{ 63203, 10, -4 },
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{ 4097, 10, -3 },
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{ 48729, 10, -4 },
{ 52085, 10, -4 },
{ 60186, 10, -4 },
{ 51419, 10, -4 },
{ 43318, 10, -4 },
{ 46672, 10, -4 },
{ 96376, 10, -4 },
{ 8318, 10, -3 },
{ 76979, 10, -4 },
{ 7078, 10, -3 },
{ 118913, 10, -4 },
{ 11616, 10, -3 },
{ 62833, 10, -4 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 132204, 10, -4 },
{ 130827, 10, -4 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 138, 10, -2 }
},
y {
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{ -3418, 10, -4 },
{ 25424, 10, -4 },
{ 25509, 10, -4 },
{ -23877, 10, -4 },
{ 13344, 10, -4 },
{ 3103, 10, -4 },
{ 13614, 10, -4 },
{ 3011, 10, -4 },
{ 40423, 10, -4 },
{ 8011, 10, -4 },
{ -21806, 10, -4 },
{ 20423, 10, -4 },
{ -5558, 10, -4 },
{ 33011, 10, -4 },
{ -45464, 10, -4 },
{ 8011, 10, -4 },
{ 2296, 10, -3 },
{ 25256, 10, -4 },
{ 1129, 10, -3 },
{ 35423, 10, -4 },
{ 42094, 10, -4 },
{ -6989, 10, -4 },
{ 51172, 10, -4 },
{ -16806, 10, -4 },
{ 50141, 10, -4 },
{ 3011, 10, -4 },
{ -19692, 10, -4 },
{ 25423, 10, -4 },
{ 18011, 10, -4 },
{ 35423, 10, -4 },
{ -8146, 10, -4 },
{ 11763, 10, -4 },
{ -29427, 10, -4 },
{ -16806, 10, -4 },
{ -5981, 10, -4 },
{ 38011, 10, -4 },
{ 26672, 10, -4 },
{ -12069, 10, -4 },
{ 23011, 10, -4 },
{ 3103, 10, -4 },
{ 16764, 10, -4 },
{ -33268, 10, -4 },
{ -36949, 10, -4 },
{ -43231, 10, -4 },
{ 26672, 10, -4 },
{ -21307, 10, -4 },
{ -8241, 10, -4 },
{ 28263, 10, -4 },
{ -29021, 10, -4 },
{ -48949, 10, -4 },
{ 18011, 10, -4 },
{ 35332, 10, -4 },
{ -34739, 10, -4 },
{ -44703, 10, -4 },
{ 18011, 10, -4 },
{ 35332, 10, -4 },
{ 26672, 10, -4 },
{ 12488, 10, -4 },
{ 2914, 10, -3 },
{ 22899, 10, -4 },
{ 27075, 10, -4 },
{ 31298, 10, -4 },
{ 589, 10, -3 },
{ 1394, 10, -3 },
{ 31976, 10, -4 },
{ 37085, 10, -4 },
{ 45202, 10, -4 },
{ 53089, 10, -4 },
{ 57237, 10, -4 },
{ -22965, 10, -4 },
{ 56341, 10, -4 },
{ 50802, 10, -4 },
{ -19344, 10, -4 },
{ -13536, 10, -4 },
{ 4911, 10, -4 },
{ -28006, 10, -4 },
{ 19616, 10, -4 },
{ -1947, 10, -4 },
{ 19973, 10, -4 },
{ 22028, 10, -4 },
{ -401, 10, -4 },
{ -2066, 10, -4 },
{ 43381, 10, -4 },
{ 42395, 10, -4 },
{ 28792, 10, -4 },
{ 32777, 10, -4 },
{ -15843, 10, -4 },
{ -10476, 10, -4 },
{ 10587, 10, -4 },
{ 36111, 10, -4 },
{ -36423, 10, -4 },
{ -18934, 10, -4 },
{ -27035, 10, -4 },
{ -2368, 10, -3 },
{ -2513, 10, -4 },
{ -5868, 10, -4 },
{ -13969, 10, -4 },
{ -51172, 10, -4 },
{ 28263, 10, -4 },
{ 34463, 10, -4 },
{ 28262, 10, -4 },
{ -22844, 10, -4 },
{ -55127, 10, -4 },
{ 1733, 10, -3 },
{ 12642, 10, -4 },
{ 40701, 10, -4 },
{ -32107, 10, -4 },
{ -48248, 10, -4 },
{ 12642, 10, -4 },
{ 40701, 10, -4 },
{ 26672, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
21,
25,
30,
32,
33,
34,
34,
42,
43,
43,
45,
46,
46,
50,
51,
52,
53,
54,
56,
57
},
aid2 {
44,
45,
59,
66,
28,
38,
36,
80,
43,
44,
6,
45,
50,
51,
52,
53,
54,
55,
56,
57,
55,
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 { 152, 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 7
},
{
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 '00000371F07FFC00000000000000000000000000000162C580003060
0000000000005801F400001E00100800000D3CE19E063EC0F3C99200A803357754008280203102
2008D9A1B864980A70F6C091B194600862B600D8C8071889C08E80000000000200000000000000
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 "(6S,9S,15S,18S,21S,24S)-6-benzyl-21-[(1R)-1-hydroxyethyl]-
15-(1H-indol-3-ylmethyl)-18-isobutyl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.
09,13]heptacosane-2,5,8,14,17,20,23-heptone"
},
{
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 "(6S,9S,15S,18S,21S,24S)-21-[(1R)-1-hydroxyethyl]-15-(1H-in
dol-3-ylmethyl)-18-(2-methylpropyl)-6-(phenylmethyl)-1,4,7,13,16,19,22-heptaza
tricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone"
},
{
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 "(6S,9S,15S,18S,21S,24S)-6-benzyl-21-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethy
l)-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone"
},
{
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 "(6S,9S,15S,18S,21S,24S)-6-benzyl-21-[(1R)-1-hydroxyethyl]-
15-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo
[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone"
},
{
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 "(6S,9S,15S,18S,21S,24S)-15-(1H-indol-3-ylmethyl)-18-(2-met
hylpropyl)-21-[(1R)-1-oxidanylethyl]-6-(phenylmethyl)-1,4,7,13,16,19,22-heptaz
atricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone"
},
{
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 "(6S,9S,15S,18S,21S,24S)-6-benzyl-21-[(1R)-1-hydroxyethyl]-
15-(1H-indol-3-ylmethyl)-18-isobutyl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.
09,13]heptacosane-2,5,8,14,17,20,23-heptone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C42H54N8O8/c1-24(2)19-30-38(54)47-32(21-27-22-43-
29-14-8-7-13-28(27)29)42(58)50-18-10-16-34(50)39(55)45-31(20-26-11-5-4-6-12-26
)37(53)44-23-35(52)49-17-9-15-33(49)40(56)48-36(25(3)51)41(57)46-30/h4-8,11-14
,22,24-25,30-34,36,43,51H,9-10,15-21,23H2,1-3H3,(H,44,53)(H,45,55)(H,46,57)(H,
47,54)(H,48,56)/t25-,30+,31+,32+,33+,34+,36+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GCYCNNNVEBIXIM-SKOSDCFOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "798.40646071"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H54N8O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "798.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)N3CCCC3C(=
O)NC(C(=O)N1)C(C)O)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65"
},
{
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]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)
N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CC(C)C)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 { 222, 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 "798.40646071"
}
},
count {
heavy-atom 58,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}