PC-Compounds ::= {
{
id {
id cid 49851326
},
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
},
element {
o,
o,
o,
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,
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,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
16,
17,
17,
17,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
15,
18,
22,
9,
12,
15,
9,
14,
22,
18,
20,
50,
31,
32,
62,
9,
10,
11,
13,
37,
12,
38,
39,
16,
17,
19,
18,
40,
14,
21,
23,
20,
41,
42,
43,
44,
45,
46,
27,
47,
24,
48,
25,
49,
28,
26,
51,
29,
52,
53,
26,
54,
55,
56,
57,
58,
59,
60,
30,
31,
32,
33,
61,
34,
35,
63,
36,
64,
36,
65,
66
},
order {
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 10,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 8,
bottom 5,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 10,
bottom 18,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 24,
bottom 15,
below 48,
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
},
conformers {
{
x {
{ 70257, 10, -4 },
{ 82827, 10, -4 },
{ 78635, 10, -4 },
{ 83341, 10, -4 },
{ 94458, 10, -4 },
{ 69472, 10, -4 },
{ 4321, 10, -3 },
{ 99458, 10, -4 },
{ 91368, 10, -4 },
{ 96362, 10, -4 },
{ 107549, 10, -4 },
{ 86421, 10, -4 },
{ 107549, 10, -4 },
{ 104458, 10, -4 },
{ 73245, 10, -4 },
{ 101671, 10, -4 },
{ 117524, 10, -4 },
{ 79619, 10, -4 },
{ 115639, 10, -4 },
{ 66264, 10, -4 },
{ 117703, 10, -4 },
{ 8858, 10, -3 },
{ 111308, 10, -4 },
{ 56489, 10, -4 },
{ 124732, 10, -4 },
{ 121513, 10, -4 },
{ 114593, 10, -4 },
{ 92648, 10, -4 },
{ 49775, 10, -4 },
{ 39893, 10, -4 },
{ 51822, 10, -4 },
{ 35814, 10, -4 },
{ 34025, 10, -4 },
{ 25868, 10, -4 },
{ 24079, 10, -4 },
{ 2, 10, 0 },
{ 84485, 10, -4 },
{ 95705, 10, -4 },
{ 102424, 10, -4 },
{ 89938, 10, -4 },
{ 96655, 10, -4 },
{ 98026, 10, -4 },
{ 106687, 10, -4 },
{ 117957, 10, -4 },
{ 123709, 10, -4 },
{ 117092, 10, -4 },
{ 121303, 10, -4 },
{ 6211, 10, -3 },
{ 11955, 10, -3 },
{ 65346, 10, -4 },
{ 109324, 10, -4 },
{ 58828, 10, -4 },
{ 51241, 10, -4 },
{ 130791, 10, -4 },
{ 125644, 10, -4 },
{ 108929, 10, -4 },
{ 119609, 10, -4 },
{ 98312, 10, -4 },
{ 9517, 10, -3 },
{ 86984, 10, -4 },
{ 57482, 10, -4 },
{ 42565, 10, -4 },
{ 36554, 10, -4 },
{ 23339, 10, -4 },
{ 20441, 10, -4 },
{ 13833, 10, -4 }
},
y {
{ 11299, 10, -4 },
{ -27274, 10, -4 },
{ 21875, 10, -4 },
{ -544, 10, -4 },
{ 1483, 10, -3 },
{ -15737, 10, -4 },
{ -2589, 10, -3 },
{ -558, 10, -4 },
{ 532, 10, -3 },
{ -10004, 10, -4 },
{ -6436, 10, -4 },
{ -9996, 10, -4 },
{ 532, 10, -3 },
{ 1483, 10, -3 },
{ 1756, 10, -4 },
{ -14526, 10, -4 },
{ -5738, 10, -4 },
{ -17803, 10, -4 },
{ -12314, 10, -4 },
{ -5892, 10, -4 },
{ 2997, 10, -4 },
{ 2292, 10, -3 },
{ 22678, 10, -4 },
{ -3783, 10, -4 },
{ 10684, 10, -4 },
{ 20591, 10, -4 },
{ -22259, 10, -4 },
{ 32056, 10, -4 },
{ -11195, 10, -4 },
{ -10117, 10, -4 },
{ -20923, 10, -4 },
{ -19248, 10, -4 },
{ -202, 10, -3 },
{ -2028, 10, -3 },
{ -3053, 10, -4 },
{ -12183, 10, -4 },
{ 10307, 10, -4 },
{ -1617, 10, -3 },
{ -11306, 10, -4 },
{ -17734, 10, -4 },
{ -10882, 10, -4 },
{ -19542, 10, -4 },
{ -1817, 10, -3 },
{ -11923, 10, -4 },
{ -5306, 10, -4 },
{ 446, 10, -4 },
{ -9792, 10, -4 },
{ -10495, 10, -4 },
{ -2921, 10, -4 },
{ -20364, 10, -4 },
{ 28552, 10, -4 },
{ 1958, 10, -4 },
{ -482, 10, -4 },
{ 9372, 10, -4 },
{ 25214, 10, -4 },
{ -24781, 10, -4 },
{ -25903, 10, -4 },
{ 29534, 10, -4 },
{ 3772, 10, -3 },
{ 34578, 10, -4 },
{ -23452, 10, -4 },
{ -32056, 10, -4 },
{ 3641, 10, -4 },
{ -25941, 10, -4 },
{ 1968, 10, -4 },
{ -12823, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
12,
13,
13,
14,
20,
21,
23,
25,
29,
29,
30,
30,
32,
33,
34,
35
},
aid2 {
31,
32,
11,
37,
40,
14,
21,
23,
24,
25,
26,
26,
30,
31,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 964, 10, 0 }
},
{
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 3
},
{
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 2
},
{
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 4
},
{
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 '00000371E07BB000000000000000000000000000000162C580003C60
8000000016005801F400001E00100000000E28C19E043FC0F3C99000A803357754008280203102
2008D9A1B864988860F2C091B1942008689702C8C8271889C08F80000000000200000000000000
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 "(1R,4S,7S,9R)-16-acetyl-9-(1,1-dimethylallyl)-4-(1H-indol-
3-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene
-3,6-dione"
},
{
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 "(1R,4S,7S,9R)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methy
lbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-tr
iene-3,6-dione"
},
{
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 "(1R,4S,7S,9R)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7
.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione"
},
{
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 "(1R,4S,7S,9R)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methy
lbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-tr
iene-3,6-dione"
},
{
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 "(1R,4S,7S,9R)-16-ethanoyl-4-(1H-indol-3-ylmethyl)-9-(2-met
hylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-
triene-3,6-dione"
},
{
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 "(1R,4S,7S,9R)-16-acetyl-9-(1,1-dimethylallyl)-4-(1H-indol-
3-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene
-3,6-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H30N4O3/c1-5-28(3,4)29-15-24-25(35)31-22(14-18
-16-30-21-12-8-6-10-19(18)21)26(36)33(24)27(29)32(17(2)34)23-13-9-7-11-20(23)2
9/h5-13,16,22,24,27,30H,1,14-15H2,2-4H3,(H,31,35)/t22-,24-,27-,29+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YFVVHZDKGOWDHW-WYIWCHJTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "482.23179083"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H30N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1C2C(CC3N2C(=O)C(NC3=O)CC4=CNC5=CC=CC=C54)(C6=CC=CC
=C61)C(C)(C)C=C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1[C@@H]2[C@@](C[C@@H]3N2C(=O)[C@@H](NC3=O)CC4=CNC5=
CC=CC=C54)(C6=CC=CC=C61)C(C)(C)C=C"
},
{
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 { 855, 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 "482.23179083"
}
},
count {
heavy-atom 36,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}