PC-Compounds ::= {
{
id {
id cid 70695722
},
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,
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96,
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98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121
},
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
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,
26,
26,
26,
27,
27,
27,
28,
28,
28,
30,
30,
30,
31,
31,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
40,
40,
40,
41,
41,
42,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
56,
56,
57,
57,
58,
59,
59,
60,
60
},
aid2 {
22,
24,
25,
29,
32,
39,
61,
121,
20,
22,
37,
16,
24,
71,
18,
32,
40,
17,
25,
72,
29,
30,
45,
26,
39,
89,
42,
43,
105,
47,
114,
115,
19,
22,
62,
21,
24,
63,
23,
25,
64,
33,
34,
65,
27,
29,
66,
28,
67,
68,
31,
69,
70,
32,
35,
73,
41,
74,
75,
36,
76,
77,
39,
44,
78,
38,
42,
79,
80,
81,
82,
83,
84,
46,
85,
86,
47,
87,
88,
90,
91,
92,
43,
48,
93,
94,
95,
49,
50,
96,
51,
97,
98,
99,
100,
101,
102,
52,
53,
103,
104,
54,
106,
56,
107,
57,
108,
55,
109,
59,
110,
60,
111,
55,
112,
113,
58,
116,
58,
117,
118,
61,
119,
61,
120
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 9,
top 19,
bottom 22,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 11,
top 21,
bottom 24,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 25,
bottom 23,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 8,
top 27,
bottom 29,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 13,
top 35,
bottom 32,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 12,
top 44,
bottom 39,
below 78,
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,
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,
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91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 65011, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 50351, 10, -4 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 78519, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 58671, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 5367, 10, -3 },
{ 85991, 10, -4 },
{ 84947, 10, -4 },
{ 80516, 10, -4 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 43784, 10, -4 },
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{ 57722, 10, -4 },
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{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 3403, 10, -3 },
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{ 32216, 10, -4 },
{ 111972, 10, -4 },
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{ 26836, 10, -4 },
{ 24773, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 70791, 10, -4 },
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{ 70275, 10, -4 },
{ 84507, 10, -4 },
{ 85991, 10, -4 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 59747, 10, -4 },
{ 52845, 10, -4 },
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{ 45981, 10, -4 },
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{ 77331, 10, -4 },
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{ 63788, 10, -4 },
{ 88451, 10, -4 },
{ 94651, 10, -4 },
{ 100851, 10, -4 },
{ 106412, 10, -4 },
{ 108681, 10, -4 },
{ 100212, 10, -4 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 51021, 10, -4 },
{ 37619, 10, -4 },
{ 80622, 10, -4 },
{ 108681, 10, -4 },
{ 30938, 10, -4 },
{ 111972, 10, -4 },
{ 97942, 10, -4 },
{ 22221, 10, -4 },
{ 1888, 10, -3 },
{ 25369, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 108681, 10, -4 },
{ 94651, 10, -4 },
{ 126002, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 }
},
y {
{ 281, 10, -2 },
{ -69, 10, -2 },
{ -3056, 10, -3 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ -19, 10, -2 },
{ -519, 10, -2 },
{ 281, 10, -2 },
{ 81, 10, -2 },
{ -219, 10, -2 },
{ -169, 10, -2 },
{ 81, 10, -2 },
{ -169, 10, -2 },
{ -41309, 10, -4 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ -69, 10, -2 },
{ -169, 10, -2 },
{ 14836, 10, -4 },
{ 231, 10, -2 },
{ -19, 10, -2 },
{ 231, 10, -2 },
{ -169, 10, -2 },
{ -19, 10, -2 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ 281, 10, -2 },
{ 81, 10, -2 },
{ 131, 10, -2 },
{ -19, 10, -2 },
{ -2556, 10, -3 },
{ -169, 10, -2 },
{ 7176, 10, -4 },
{ 26162, 10, -4 },
{ -319, 10, -2 },
{ 131, 10, -2 },
{ 381, 10, -2 },
{ -2659, 10, -3 },
{ -69, 10, -2 },
{ -319, 10, -2 },
{ 381, 10, -2 },
{ -34638, 10, -4 },
{ -36376, 10, -4 },
{ -119, 10, -2 },
{ 131, 10, -2 },
{ -369, 10, -2 },
{ 231, 10, -2 },
{ -19912, 10, -4 },
{ 431, 10, -2 },
{ 431, 10, -2 },
{ -39482, 10, -4 },
{ -319, 10, -2 },
{ -469, 10, -2 },
{ -2302, 10, -3 },
{ -32804, 10, -4 },
{ 531, 10, -2 },
{ 531, 10, -2 },
{ 581, 10, -2 },
{ -369, 10, -2 },
{ -519, 10, -2 },
{ -469, 10, -2 },
{ 7274, 10, -4 },
{ -1, 10, 0 },
{ -10911, 10, -4 },
{ 16441, 10, -4 },
{ 293, 10, -2 },
{ -823, 10, -4 },
{ -7726, 10, -4 },
{ -10794, 10, -4 },
{ -14779, 10, -4 },
{ 112, 10, -2 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ 22274, 10, -4 },
{ 29177, 10, -4 },
{ 7023, 10, -4 },
{ 13926, 10, -4 },
{ -19, 10, -2 },
{ 3191, 10, -4 },
{ 2427, 10, -4 },
{ 11161, 10, -4 },
{ 25085, 10, -4 },
{ 32268, 10, -4 },
{ 27238, 10, -4 },
{ -30823, 10, -4 },
{ -37726, 10, -4 },
{ 14177, 10, -4 },
{ 7274, 10, -4 },
{ -2, 10, 0 },
{ 381, 10, -2 },
{ 443, 10, -2 },
{ 381, 10, -2 },
{ -319, 10, -2 },
{ -381, 10, -2 },
{ -319, 10, -2 },
{ -35917, 10, -4 },
{ -119, 10, -2 },
{ -181, 10, -2 },
{ -119, 10, -2 },
{ 7731, 10, -4 },
{ 162, 10, -2 },
{ 18469, 10, -4 },
{ 22023, 10, -4 },
{ 28926, 10, -4 },
{ -47473, 10, -4 },
{ -13846, 10, -4 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -45549, 10, -4 },
{ -257, 10, -2 },
{ -5, 10, 0 },
{ -18879, 10, -4 },
{ -3473, 10, -3 },
{ 343, 10, -2 },
{ 25, 10, -1 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 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-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
16,
17,
18,
20,
26,
30,
31,
31,
38,
38,
41,
41,
43,
46,
46,
48,
49,
50,
51,
52,
53,
54,
56,
57,
59,
60
},
aid2 {
42,
43,
19,
21,
23,
27,
35,
44,
38,
42,
43,
48,
49,
50,
51,
52,
53,
54,
56,
57,
55,
59,
60,
55,
58,
58,
61,
61
}
}
}
}
}
},
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 { 15, 10, 2 }
},
{
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 6
},
{
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-1,4,13,18-tetramethyl
-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)-1,4,13,18-tetramethyl-3-(phenylmethyl)-6-p
ropan-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)-1,4,13,18-tetramethyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclo
octadecane-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)-1,4,13,18-tetramethyl-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)-1,4,13,18-tetramethyl-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 "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-1,4,13,18-tetramethyl-1,4,7,1
0,13,16-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/C46H60N8O7/c1-28(2)40-46(61)54(6)39(25-30-14-8-7-
9-15-30)45(60)52(4)29(3)41(56)50-37(24-31-19-21-33(55)22-20-31)44(59)53(5)38(2
6-32-27-48-35-17-11-10-16-34(32)35)43(58)49-36(42(57)51-40)18-12-13-23-47/h7-1
1,14-17,19-22,27-29,36-40,48,55H,12-13,18,23-26,47H2,1-6H3,(H,49,58)(H,50,56)(
H,51,57)/t29-,36-,37-,38+,39-,40-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ASOJAQMDOPVKDT-LVVOHLSDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "836.45849628"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C46H60N8O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "837.0"
},
{
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)N(C(C(=O)N1C)CC2=
CC=CC=C2)C)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)C)CCCCN)CC3=CNC4=CC=CC=C43)C)CC5=CC=C(
C=C5)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 { 21, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "836.45849628"
}
},
count {
heavy-atom 61,
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
}
}
}