PC-Compounds ::= {
{
id {
id cid 60158464
},
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
},
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,
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,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
41,
41,
42,
42,
43
},
aid2 {
4,
5,
7,
26,
16,
17,
11,
13,
17,
11,
15,
10,
20,
21,
16,
18,
27,
11,
12,
14,
44,
13,
45,
46,
16,
47,
15,
19,
22,
18,
48,
49,
25,
50,
23,
29,
24,
51,
28,
52,
24,
30,
53,
28,
54,
33,
34,
31,
55,
56,
57,
32,
58,
35,
59,
38,
39,
35,
60,
36,
61,
37,
62,
63,
40,
64,
40,
65,
41,
66,
42,
67,
68,
43,
69,
43,
70,
71
},
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,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 16,
bottom 12,
below 47,
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
},
conformers {
{
x {
{ 75138, 10, -4 },
{ 69384, 10, -4 },
{ 56814, 10, -4 },
{ 83228, 10, -4 },
{ 67048, 10, -4 },
{ 69898, 10, -4 },
{ 81016, 10, -4 },
{ 94106, 10, -4 },
{ 5603, 10, -3 },
{ 86016, 10, -4 },
{ 77926, 10, -4 },
{ 82919, 10, -4 },
{ 72978, 10, -4 },
{ 94106, 10, -4 },
{ 91016, 10, -4 },
{ 66176, 10, -4 },
{ 59802, 10, -4 },
{ 52821, 10, -4 },
{ 10426, 10, -3 },
{ 94097, 10, -4 },
{ 103557, 10, -4 },
{ 97865, 10, -4 },
{ 103613, 10, -4 },
{ 109421, 10, -4 },
{ 111289, 10, -4 },
{ 6926, 10, -3 },
{ 49374, 10, -4 },
{ 108071, 10, -4 },
{ 86677, 10, -4 },
{ 105709, 10, -4 },
{ 39582, 10, -4 },
{ 88774, 10, -4 },
{ 59315, 10, -4 },
{ 73327, 10, -4 },
{ 98289, 10, -4 },
{ 53437, 10, -4 },
{ 6745, 10, -3 },
{ 36447, 10, -4 },
{ 32926, 10, -4 },
{ 57504, 10, -4 },
{ 26656, 10, -4 },
{ 23135, 10, -4 },
{ 2, 10, 0 },
{ 71042, 10, -4 },
{ 82262, 10, -4 },
{ 88981, 10, -4 },
{ 76496, 10, -4 },
{ 49025, 10, -4 },
{ 47342, 10, -4 },
{ 106108, 10, -4 },
{ 105463, 10, -4 },
{ 95882, 10, -4 },
{ 115621, 10, -4 },
{ 117349, 10, -4 },
{ 47078, 10, -4 },
{ 54647, 10, -4 },
{ 112201, 10, -4 },
{ 80778, 10, -4 },
{ 111609, 10, -4 },
{ 84173, 10, -4 },
{ 56793, 10, -4 },
{ 79493, 10, -4 },
{ 99589, 10, -4 },
{ 47271, 10, -4 },
{ 69971, 10, -4 },
{ 40574, 10, -4 },
{ 3487, 10, -3 },
{ 5386, 10, -3 },
{ 24712, 10, -4 },
{ 19008, 10, -4 },
{ 1393, 10, -3 }
},
y {
{ 16769, 10, -4 },
{ -33426, 10, -4 },
{ 5147, 10, -4 },
{ 22646, 10, -4 },
{ 10891, 10, -4 },
{ -6696, 10, -4 },
{ 8678, 10, -4 },
{ -12588, 10, -4 },
{ -21888, 10, -4 },
{ -671, 10, -3 },
{ -832, 10, -4 },
{ -16156, 10, -4 },
{ -16148, 10, -4 },
{ -832, 10, -4 },
{ 8678, 10, -4 },
{ -23954, 10, -4 },
{ -4396, 10, -4 },
{ -12043, 10, -4 },
{ -3155, 10, -4 },
{ -22529, 10, -4 },
{ -9508, 10, -4 },
{ 16526, 10, -4 },
{ -25602, 10, -4 },
{ -17535, 10, -4 },
{ 4532, 10, -4 },
{ 24859, 10, -4 },
{ -29352, 10, -4 },
{ 14439, 10, -4 },
{ -29233, 10, -4 },
{ -3538, 10, -3 },
{ -27318, 10, -4 },
{ -39011, 10, -4 },
{ 23814, 10, -4 },
{ 33994, 10, -4 },
{ -42084, 10, -4 },
{ 31904, 10, -4 },
{ 42084, 10, -4 },
{ -17823, 10, -4 },
{ -34782, 10, -4 },
{ 41039, 10, -4 },
{ -1579, 10, -3 },
{ -32749, 10, -4 },
{ -23253, 10, -4 },
{ 4155, 10, -4 },
{ -22321, 10, -4 },
{ -17458, 10, -4 },
{ -23886, 10, -4 },
{ -7142, 10, -4 },
{ -14945, 10, -4 },
{ -9073, 10, -4 },
{ -3608, 10, -4 },
{ 224, 10, -2 },
{ -17513, 10, -4 },
{ 322, 10, -3 },
{ -35111, 10, -4 },
{ -32612, 10, -4 },
{ 19062, 10, -4 },
{ -27327, 10, -4 },
{ -37286, 10, -4 },
{ -43167, 10, -4 },
{ 1815, 10, -3 },
{ 34642, 10, -4 },
{ -48147, 10, -4 },
{ 31256, 10, -4 },
{ 47748, 10, -4 },
{ -13196, 10, -4 },
{ -40669, 10, -4 },
{ 46055, 10, -4 },
{ -9902, 10, -4 },
{ -37376, 10, -4 },
{ -21992, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
11,
13,
14,
14,
15,
19,
20,
20,
21,
22,
23,
23,
25,
26,
26,
29,
30,
31,
31,
32,
33,
34,
36,
37,
38,
39,
41,
42
},
aid2 {
20,
21,
8,
44,
47,
15,
19,
22,
25,
23,
29,
24,
28,
24,
30,
28,
33,
34,
32,
35,
38,
39,
35,
36,
37,
40,
40,
41,
42,
43,
43
}
}
}
}
}
},
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 { 119, 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 5
},
{
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 '00000371E07FB800400000000000000000000000000162C580003C60
C182000016005801F400001E04004000000CA8C1DE043DC1F30C1002A80335775470C280303102
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-benzyl-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)-9-(1-indolyl)-5-(phenylmet
hyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-di
one"
},
{
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-ben
zyl-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-benzyl-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)-9-indol-1-yl-5-(phenylmethyl)-16-(phenylsulfony
l)-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,7R,9R)-5-benzyl-16-besyl-9-indol-1-yl-2,5,16-triazatet
racyclo[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/C34H28N4O4S/c39-31-23-35(22-24-11-3-1-4-12-24)32(
40)30-21-34(36-20-19-25-13-7-9-17-28(25)36)27-16-8-10-18-29(27)38(33(34)37(30)
31)43(41,42)26-14-5-2-6-15-26/h1-20,30,33H,21-23H2/t30-,33-,34-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QFRARKASILENFW-PJBCETPJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "588.18312656"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H28N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "588.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C(=O)N(CC(=O)N2C3C1(C4=CC=CC=C4N3S(=O)(=O)C5=CC=CC=C5)
N6C=CC7=CC=CC=C76)CC8=CC=CC=C8"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@@H]2C(=O)N(CC(=O)N2[C@H]3[C@@]1(C4=CC=CC=C4N3S(=O)(=O
)C5=CC=CC=C5)N6C=CC7=CC=CC=C76)CC8=CC=CC=C8"
},
{
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 "588.18312656"
}
},
count {
heavy-atom 43,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}