PC-Compounds ::= {
{
id {
id cid 46223435
},
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
},
element {
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,
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,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
14,
15,
8,
11,
14,
8,
13,
38,
15,
18,
48,
28,
29,
57,
8,
9,
10,
12,
34,
11,
35,
36,
16,
17,
19,
15,
37,
13,
20,
21,
18,
39,
40,
41,
42,
43,
44,
22,
45,
25,
46,
23,
47,
24,
49,
26,
50,
51,
24,
52,
53,
54,
55,
27,
28,
29,
30,
56,
31,
32,
58,
33,
59,
33,
60,
61
},
order {
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 9,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 3,
top 7,
bottom 4,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 9,
bottom 15,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 22,
bottom 14,
below 45,
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
},
conformers {
{
x {
{ 21671, 10, -4 },
{ 62363, 10, -4 },
{ 37017, 10, -4 },
{ 259, 10, -2 },
{ 47225, 10, -4 },
{ 4868, 10, -3 },
{ 42017, 10, -4 },
{ 33927, 10, -4 },
{ 50107, 10, -4 },
{ 50107, 10, -4 },
{ 47017, 10, -4 },
{ 38921, 10, -4 },
{ 2898, 10, -3 },
{ 3167, 10, -3 },
{ 52364, 10, -4 },
{ 55985, 10, -4 },
{ 52528, 10, -4 },
{ 36809, 10, -4 },
{ 58197, 10, -4 },
{ 44228, 10, -4 },
{ 23657, 10, -4 },
{ 31776, 10, -4 },
{ 39112, 10, -4 },
{ 28758, 10, -4 },
{ 67333, 10, -4 },
{ 36742, 10, -4 },
{ 32656, 10, -4 },
{ 46625, 10, -4 },
{ 40073, 10, -4 },
{ 23139, 10, -4 },
{ 37973, 10, -4 },
{ 21039, 10, -4 },
{ 28456, 10, -4 },
{ 27044, 10, -4 },
{ 53207, 10, -4 },
{ 55771, 10, -4 },
{ 55463, 10, -4 },
{ 2, 10, 0 },
{ 61001, 10, -4 },
{ 59629, 10, -4 },
{ 50969, 10, -4 },
{ 46512, 10, -4 },
{ 54028, 10, -4 },
{ 58543, 10, -4 },
{ 39899, 10, -4 },
{ 57549, 10, -4 },
{ 50428, 10, -4 },
{ 50346, 10, -4 },
{ 17458, 10, -4 },
{ 27011, 10, -4 },
{ 27042, 10, -4 },
{ 42228, 10, -4 },
{ 25632, 10, -4 },
{ 72349, 10, -4 },
{ 67981, 10, -4 },
{ 50784, 10, -4 },
{ 54343, 10, -4 },
{ 1854, 10, -3 },
{ 42572, 10, -4 },
{ 15138, 10, -4 },
{ 27154, 10, -4 }
},
y {
{ -178, 10, -3 },
{ -178, 10, -3 },
{ -10604, 10, -4 },
{ -25979, 10, -4 },
{ 7396, 10, -4 },
{ 35511, 10, -4 },
{ -25993, 10, -4 },
{ -20115, 10, -4 },
{ -20115, 10, -4 },
{ -3187, 10, -3 },
{ -10604, 10, -4 },
{ -35439, 10, -4 },
{ -3543, 10, -3 },
{ -1665, 10, -4 },
{ -1665, 10, -4 },
{ -2378, 10, -3 },
{ -41573, 10, -4 },
{ 7396, 10, -4 },
{ -37748, 10, -4 },
{ -4433, 10, -3 },
{ -44312, 10, -4 },
{ 16037, 10, -4 },
{ -53332, 10, -4 },
{ -53324, 10, -4 },
{ -33681, 10, -4 },
{ 24716, 10, -4 },
{ 33778, 10, -4 },
{ 25785, 10, -4 },
{ 40486, 10, -4 },
{ 36848, 10, -4 },
{ 50263, 10, -4 },
{ 46626, 10, -4 },
{ 53332, 10, -4 },
{ -15128, 10, -4 },
{ -25484, 10, -4 },
{ -17593, 10, -4 },
{ -11558, 10, -4 },
{ -24073, 10, -4 },
{ -27425, 10, -4 },
{ -18764, 10, -4 },
{ -20136, 10, -4 },
{ -43074, 10, -4 },
{ -47589, 10, -4 },
{ -40073, 10, -4 },
{ 12771, 10, -4 },
{ -43914, 10, -4 },
{ -44264, 10, -4 },
{ 12753, 10, -4 },
{ -44235, 10, -4 },
{ 20004, 10, -4 },
{ 12033, 10, -4 },
{ -58693, 10, -4 },
{ -58678, 10, -4 },
{ -37325, 10, -4 },
{ -27515, 10, -4 },
{ 21186, 10, -4 },
{ 38035, 10, -4 },
{ 3269, 10, -3 },
{ 54421, 10, -4 },
{ 48529, 10, -4 },
{ 59394, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
11,
12,
12,
13,
18,
20,
21,
23,
26,
26,
27,
27,
29,
30,
31,
32
},
aid2 {
28,
29,
10,
34,
37,
13,
20,
21,
22,
23,
24,
24,
27,
28,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 842, 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 3
},
{
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 "(1S,4S,7S,9R)-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 "(1S,4S,7S,9R)-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-d
ione"
},
{
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 "(1S,4S,7S,9R)-4-(1H-ind
ol-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 "(1S,4S,7S,9R)-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-d
ione"
},
{
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 "(1S,4S,7S,9R)-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-d
ione"
},
{
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 "(1S,4S,7S,9R)-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-quino
ne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H28N4O2/c1-4-26(2,3)27-14-22-23(32)29-21(13-16
-15-28-19-11-7-5-9-17(16)19)24(33)31(22)25(27)30-20-12-8-6-10-18(20)27/h4-12,1
5,21-22,25,28,30H,1,13-14H2,2-3H3,(H,29,32)/t21-,22-,25-,27+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VBYPRAJLFYXBBP-ISRVLWJBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "440.22122615"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H28N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "440.5"
},
{
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)(C=C)C12CC3C(=O)NC(C(=O)N3C1NC4=CC=CC=C24)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 "CC(C)(C=C)[C@@]12C[C@H]3C(=O)N[C@H](C(=O)N3[C@@H]1NC4=CC=C
C=C24)CC5=CNC6=CC=CC=C65"
},
{
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 { 772, 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 "440.22122615"
}
},
count {
heavy-atom 33,
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
}
}
}