PC-Compounds ::= {
{
id {
id cid 60158466
},
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
},
element {
s,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46
},
aid2 {
4,
5,
7,
26,
16,
17,
11,
13,
17,
11,
15,
10,
20,
21,
16,
19,
28,
11,
12,
14,
47,
13,
48,
49,
16,
50,
15,
18,
22,
19,
25,
51,
52,
53,
23,
29,
24,
54,
27,
55,
24,
30,
56,
27,
57,
32,
33,
58,
34,
59,
60,
31,
61,
35,
62,
35,
63,
36,
64,
37,
65,
38,
66,
67,
39,
68,
39,
69,
40,
41,
70,
42,
71,
72,
73,
74,
75,
43,
76,
77,
44,
78,
45,
46,
79,
80,
81,
82,
83,
84
},
order {
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,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 12,
bottom 11,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 10,
bottom 7,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 16,
bottom 12,
below 50,
parity counterclockwise,
type tetrahedral
},
planar {
left 34,
ltop 28,
lbottom 66,
right 38,
rtop 41,
rbottom 40,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 104898, 10, -4 },
{ 99144, 10, -4 },
{ 86574, 10, -4 },
{ 112988, 10, -4 },
{ 96807, 10, -4 },
{ 99658, 10, -4 },
{ 110775, 10, -4 },
{ 123866, 10, -4 },
{ 85789, 10, -4 },
{ 115775, 10, -4 },
{ 107685, 10, -4 },
{ 112679, 10, -4 },
{ 102738, 10, -4 },
{ 123866, 10, -4 },
{ 120775, 10, -4 },
{ 95936, 10, -4 },
{ 89562, 10, -4 },
{ 13402, 10, -3 },
{ 82581, 10, -4 },
{ 123857, 10, -4 },
{ 133317, 10, -4 },
{ 127625, 10, -4 },
{ 133373, 10, -4 },
{ 139181, 10, -4 },
{ 141049, 10, -4 },
{ 9902, 10, -3 },
{ 13783, 10, -3 },
{ 79133, 10, -4 },
{ 116437, 10, -4 },
{ 135469, 10, -4 },
{ 118533, 10, -4 },
{ 89075, 10, -4 },
{ 103087, 10, -4 },
{ 69342, 10, -4 },
{ 128049, 10, -4 },
{ 83197, 10, -4 },
{ 97209, 10, -4 },
{ 62686, 10, -4 },
{ 87264, 10, -4 },
{ 52895, 10, -4 },
{ 65821, 10, -4 },
{ 46238, 10, -4 },
{ 36447, 10, -4 },
{ 29791, 10, -4 },
{ 2, 10, 0 },
{ 32926, 10, -4 },
{ 100802, 10, -4 },
{ 112022, 10, -4 },
{ 118741, 10, -4 },
{ 106255, 10, -4 },
{ 135867, 10, -4 },
{ 78785, 10, -4 },
{ 77102, 10, -4 },
{ 135223, 10, -4 },
{ 125641, 10, -4 },
{ 145381, 10, -4 },
{ 147108, 10, -4 },
{ 141961, 10, -4 },
{ 76838, 10, -4 },
{ 84406, 10, -4 },
{ 110537, 10, -4 },
{ 141369, 10, -4 },
{ 113933, 10, -4 },
{ 86553, 10, -4 },
{ 109253, 10, -4 },
{ 67398, 10, -4 },
{ 129349, 10, -4 },
{ 77031, 10, -4 },
{ 99731, 10, -4 },
{ 8362, 10, -3 },
{ 5519, 10, -3 },
{ 47621, 10, -4 },
{ 59933, 10, -4 },
{ 67765, 10, -4 },
{ 71708, 10, -4 },
{ 43943, 10, -4 },
{ 51512, 10, -4 },
{ 34504, 10, -4 },
{ 2126, 10, -3 },
{ 1393, 10, -3 },
{ 1874, 10, -3 },
{ 27039, 10, -4 },
{ 3487, 10, -3 },
{ 38814, 10, -4 }
},
y {
{ 23295, 10, -4 },
{ -26899, 10, -4 },
{ 11674, 10, -4 },
{ 29173, 10, -4 },
{ 17417, 10, -4 },
{ -17, 10, -3 },
{ 15205, 10, -4 },
{ -6061, 10, -4 },
{ -15362, 10, -4 },
{ -183, 10, -4 },
{ 5694, 10, -4 },
{ -963, 10, -3 },
{ -9621, 10, -4 },
{ 5694, 10, -4 },
{ 15205, 10, -4 },
{ -17428, 10, -4 },
{ 213, 10, -3 },
{ 3372, 10, -4 },
{ -5517, 10, -4 },
{ -16002, 10, -4 },
{ -2981, 10, -4 },
{ 23052, 10, -4 },
{ -19076, 10, -4 },
{ -11008, 10, -4 },
{ 11059, 10, -4 },
{ 31385, 10, -4 },
{ 20965, 10, -4 },
{ -22825, 10, -4 },
{ -22706, 10, -4 },
{ -28854, 10, -4 },
{ -32484, 10, -4 },
{ 3034, 10, -3 },
{ 40521, 10, -4 },
{ -20792, 10, -4 },
{ -35558, 10, -4 },
{ 3843, 10, -3 },
{ 48611, 10, -4 },
{ -28255, 10, -4 },
{ 47566, 10, -4 },
{ -26222, 10, -4 },
{ -37751, 10, -4 },
{ -33685, 10, -4 },
{ -31652, 10, -4 },
{ -39115, 10, -4 },
{ -37082, 10, -4 },
{ -48611, 10, -4 },
{ 10682, 10, -4 },
{ -15795, 10, -4 },
{ -10931, 10, -4 },
{ -17359, 10, -4 },
{ -2546, 10, -4 },
{ -615, 10, -4 },
{ -8418, 10, -4 },
{ 2919, 10, -4 },
{ 28926, 10, -4 },
{ -10987, 10, -4 },
{ 9746, 10, -4 },
{ 25589, 10, -4 },
{ -28584, 10, -4 },
{ -26086, 10, -4 },
{ -20801, 10, -4 },
{ -30759, 10, -4 },
{ -36641, 10, -4 },
{ 24676, 10, -4 },
{ 41169, 10, -4 },
{ -14905, 10, -4 },
{ -4162, 10, -3 },
{ 37782, 10, -4 },
{ 54275, 10, -4 },
{ 52582, 10, -4 },
{ -20463, 10, -4 },
{ -22961, 10, -4 },
{ -39695, 10, -4 },
{ -43638, 10, -4 },
{ -35807, 10, -4 },
{ -39444, 10, -4 },
{ -36946, 10, -4 },
{ -25765, 10, -4 },
{ -31012, 10, -4 },
{ -35822, 10, -4 },
{ -43153, 10, -4 },
{ -50555, 10, -4 },
{ -54498, 10, -4 },
{ -46667, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
11,
13,
14,
14,
15,
18,
20,
20,
21,
22,
23,
23,
25,
26,
26,
29,
30,
31,
32,
33,
36,
37
},
aid2 {
20,
21,
8,
47,
50,
15,
18,
22,
25,
23,
29,
24,
27,
24,
30,
27,
32,
33,
31,
35,
35,
36,
37,
39,
39
}
}
}
}
}
},
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 { 135, 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 5
},
{
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 0
},
{
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 8
},
{
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 '00000371F07FB800400000000000000000000000000162C580003C60
C100000016005801F400001E04004000000CA8C1DE043FC1F30C1002A80335775470C280303102
2008D839B864988860F2C0D1B1942008688702C8C8271C89C08E80000000000200000000000000
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,7R,9R)-16-(benzenesulfonyl)-5-[(2E)-3,7-dimethylocta-2
,6-dienyl]-9-indol-1-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 "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,7R,9R)-16-(benzenesulfonyl)-5-[(2E)-3,7-dimethylocta-2
,6-dienyl]-9-(1-indolyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10
,12,14-triene-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,7R,9R)-16-(benzenesulfonyl)-5-[(2
E)-3,7-dimethylocta-2,6-dienyl]-9-indol-1-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,7R,9R)-16-(benzenesulfonyl)-5-[(2E)-3,7-dimethylocta-2
,6-dienyl]-9-indol-1-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 "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,7R,9R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-indol-1-
yl-16-(phenylsulfonyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,1
2,14-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,7R,9R)-16-besyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-9
-indol-1-yl-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/C37H38N4O4S/c1-26(2)12-11-13-27(3)20-22-38-25-34(
42)40-33(35(38)43)24-37(39-23-21-28-14-7-9-18-31(28)39)30-17-8-10-19-32(30)41(
36(37)40)46(44,45)29-15-5-4-6-16-29/h4-10,12,14-21,23,33,36H,11,13,22,24-25H2,
1-3H3/b27-20+/t33-,36-,37-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LOVQGPYKHXYQRQ-MLWQPLMOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 64, 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 "634.26137688"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C37H38N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "634.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=CCCC(=CCN1CC(=O)N2C(C1=O)CC3(C2N(C4=CC=CC=C43)S(=O)(=O
)C5=CC=CC=C5)N6C=CC7=CC=CC=C76)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(=CCC/C(=C/CN1CC(=O)N2[C@@H](C1=O)C[C@@]3([C@H]2N(C4=CC=
CC=C43)S(=O)(=O)C5=CC=CC=C5)N6C=CC7=CC=CC=C76)/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 { 913, 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 "634.26137688"
}
},
count {
heavy-atom 46,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}