PC-Compounds ::= {
{
id {
id cid 44309096
},
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
},
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,
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,
5,
6,
7,
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,
21,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
29,
29,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
36,
36,
37,
37,
38,
38,
40,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
44,
45,
46,
47,
47,
48,
48,
49,
49,
49,
50,
50,
51,
51,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
60
},
aid2 {
21,
22,
28,
30,
38,
105,
35,
39,
52,
114,
17,
20,
21,
22,
25,
69,
23,
28,
73,
26,
35,
81,
30,
33,
82,
32,
39,
85,
45,
46,
101,
54,
112,
113,
18,
22,
61,
19,
62,
63,
20,
64,
65,
66,
67,
23,
24,
68,
29,
70,
71,
27,
30,
72,
28,
31,
74,
37,
75,
76,
41,
42,
36,
77,
78,
34,
35,
79,
38,
39,
80,
40,
83,
84,
43,
45,
47,
48,
49,
86,
44,
87,
88,
50,
89,
51,
90,
46,
53,
54,
91,
92,
93,
55,
56,
94,
57,
95,
96,
97,
98,
52,
99,
52,
100,
58,
102,
103,
104,
60,
106,
59,
107,
59,
108,
60,
109,
110,
111
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 9,
top 22,
bottom 18,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 11,
top 24,
bottom 21,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 10,
top 30,
bottom 27,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 12,
top 28,
bottom 31,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 14,
top 35,
bottom 34,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 13,
top 39,
bottom 38,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 5,
top 33,
bottom 49,
below 86,
parity any,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 123923, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 134672, 10, -4 },
{ 123923, 10, -4 },
{ 63301, 10, -4 },
{ 55931, 10, -4 },
{ 59982, 10, -4 },
{ 6987, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 133001, 10, -4 },
{ 115263, 10, -4 },
{ 124954, 10, -4 },
{ 139679, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 136108, 10, -4 },
{ 115263, 10, -4 },
{ 149464, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 145893, 10, -4 },
{ 2, 10, 0 },
{ 152571, 10, -4 },
{ 55532, 10, -4 },
{ 52277, 10, -4 },
{ 50566, 10, -4 },
{ 54086, 10, -4 },
{ 6127, 10, -3 },
{ 6986, 10, -3 },
{ 76034, 10, -4 },
{ 94651, 10, -4 },
{ 49272, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 49272, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 97942, 10, -4 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
{ 57932, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 89282, 10, -4 },
{ 66592, 10, -4 },
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{ 100497, 10, -4 },
{ 106603, 10, -4 },
{ 92573, 10, -4 },
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{ 120339, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 120632, 10, -4 },
{ 106603, 10, -4 },
{ 137174, 10, -4 },
{ 131967, 10, -4 },
{ 113142, 10, -4 },
{ 109157, 10, -4 },
{ 63301, 10, -4 },
{ 153605, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 147819, 10, -4 },
{ 14631, 10, -4 },
{ 158638, 10, -4 },
{ 123923, 10, -4 },
{ 129292, 10, -4 },
{ 123923, 10, -4 }
},
y {
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 4, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -55, 10, -1 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 6979, 10, -4 },
{ 55, 10, -1 },
{ -2, 10, 0 },
{ -26671, 10, -4 },
{ -35749, 10, -4 },
{ -34718, 10, -4 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -4, 10, 0 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ -5, 10, 0 },
{ -9051, 10, -4 },
{ 4, 10, 0 },
{ 4887, 10, -4 },
{ -1608, 10, -4 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 4, 10, 0 },
{ -4, 10, 0 },
{ -55, 10, -1 },
{ -5, 10, 0 },
{ -18556, 10, -4 },
{ 5, 10, 0 },
{ -367, 10, -3 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -20619, 10, -4 },
{ -5, 10, -1 },
{ -13176, 10, -4 },
{ -16553, 10, -4 },
{ -21662, 10, -4 },
{ -29779, 10, -4 },
{ -37666, 10, -4 },
{ -41814, 10, -4 },
{ -40918, 10, -4 },
{ -35379, 10, -4 },
{ -281, 10, -2 },
{ -81, 10, -2 },
{ -33923, 10, -4 },
{ -40826, 10, -4 },
{ 19, 10, -2 },
{ -231, 10, -2 },
{ -19, 10, -2 },
{ 1475, 10, -3 },
{ 1475, 10, -3 },
{ -1475, 10, -3 },
{ -1475, 10, -3 },
{ 262, 10, -2 },
{ 281, 10, -2 },
{ 81, 10, -2 },
{ 231, 10, -2 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 312, 10, -2 },
{ 319, 10, -2 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ -288, 10, -2 },
{ -531, 10, -2 },
{ 34174, 10, -4 },
{ 41077, 10, -4 },
{ 9028, 10, -4 },
{ -81, 10, -2 },
{ 162, 10, -2 },
{ 34631, 10, -4 },
{ 431, 10, -2 },
{ 45369, 10, -4 },
{ -369, 10, -2 },
{ -612, 10, -2 },
{ 12652, 10, -4 },
{ -23171, 10, -4 },
{ 55826, 10, -4 },
{ 48923, 10, -4 },
{ 462, 10, -2 },
{ 944, 10, -4 },
{ -162, 10, -2 },
{ 81, 10, -2 },
{ -26512, 10, -4 },
{ -81, 10, -2 },
{ -14454, 10, -4 },
{ 612, 10, -2 },
{ 519, 10, -2 },
{ -612, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
17,
23,
25,
26,
29,
29,
32,
33,
36,
36,
37,
37,
38,
41,
42,
43,
43,
46,
47,
48,
50,
51,
53,
55,
56,
57,
58
},
aid2 {
45,
46,
61,
24,
27,
31,
41,
42,
34,
38,
43,
45,
47,
48,
5,
50,
51,
46,
53,
55,
56,
57,
52,
52,
58,
60,
59,
59,
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 { 149, 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 9
},
{
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 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 '00000371F07FFC00000000000000000000000000000162C000003060
C000000000005801F400001E00100800000C3CE19E063EC6F3C99200A803357754008280203122
2008D9A1BE6C980A76F6C291B394700866F611D8D80798C9E08EA0000000000200004000000000
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,6R,9R,12R,15R,18R)-9-(4-aminobutyl)-15-benzyl-12-(1-hy
droxyethyl)-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16
-hexazabicyclo[16.3.0]henicosane-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,6R,9R,12R,15R,18R)-9-(4-aminobutyl)-12-(1-hydroxyethyl
)-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-15-(phenylmethyl)-1,4,7,
10,13,16-hexazabicyclo[16.3.0]heneicosane-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,6R,9R,12R,15R,18
R)-9-(4-aminobutyl)-15-benzyl-12-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)meth
yl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicos
ane-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,6R,9R,12R,15R,18R)-9-(4-aminobutyl)-15-benzyl-12-(1-hy
droxyethyl)-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16
-hexazabicyclo[16.3.0]henicosane-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,6R,9R,12R,15R,18R)-9-(4-azanylbutyl)-12-(1-hydroxyethy
l)-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-15-(phenylmethyl)-1,4,7
,10,13,16-hexazabicyclo[16.3.0]henicosane-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,6R,9R,12R,15R,18R)-9-(4-aminobutyl)-15-benzyl-3-(4-hyd
roxybenzyl)-12-(1-hydroxyethyl)-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazab
icyclo[16.3.0]heneicosane-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/C44H54N8O8/c1-26(53)38-43(59)47-33(14-7-8-20-45)3
9(55)48-35(24-29-25-46-32-13-6-5-12-31(29)32)40(56)50-36(23-28-16-18-30(54)19-
17-28)44(60)52-21-9-15-37(52)42(58)49-34(41(57)51-38)22-27-10-3-2-4-11-27/h2-6
,10-13,16-19,25-26,33-38,46,53-54H,7-9,14-15,20-24,45H2,1H3,(H,47,59)(H,48,55)
(H,49,58)(H,50,56)(H,51,57)/t26?,33-,34-,35-,36+,37-,38-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JVHHRGNQHDEURZ-QRKBMOHGSA-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 "822.40646071"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H54N8O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "822.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C
C3=CC=CC=C3)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CCCCN)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC([C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC
[C@@H]2C(=O)N[C@@H](C(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CC
CCN)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 { 248, 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 "822.40646071"
}
},
count {
heavy-atom 60,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}