PC-Compounds ::= {
{
id {
id cid 72667920
},
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
},
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,
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,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
36,
37,
37,
38,
38,
39,
40,
40,
40
},
aid2 {
4,
5,
7,
27,
16,
17,
11,
13,
17,
11,
15,
10,
20,
21,
16,
18,
24,
11,
12,
14,
41,
13,
42,
43,
16,
44,
15,
19,
22,
18,
45,
46,
26,
47,
23,
29,
25,
48,
28,
49,
25,
31,
30,
50,
51,
52,
28,
53,
33,
34,
54,
32,
55,
36,
56,
57,
35,
58,
35,
59,
37,
60,
38,
61,
62,
40,
63,
64,
39,
65,
39,
66,
67,
68,
69,
70
},
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,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 11,
bottom 12,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 7,
bottom 10,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 12,
bottom 16,
below 44,
parity any,
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
},
conformers {
{
x {
{ 72003, 10, -4 },
{ 66249, 10, -4 },
{ 53679, 10, -4 },
{ 80093, 10, -4 },
{ 63913, 10, -4 },
{ 66764, 10, -4 },
{ 77881, 10, -4 },
{ 90971, 10, -4 },
{ 52895, 10, -4 },
{ 82881, 10, -4 },
{ 7479, 10, -3 },
{ 79784, 10, -4 },
{ 69844, 10, -4 },
{ 90971, 10, -4 },
{ 87881, 10, -4 },
{ 63041, 10, -4 },
{ 56668, 10, -4 },
{ 49686, 10, -4 },
{ 101125, 10, -4 },
{ 90962, 10, -4 },
{ 100422, 10, -4 },
{ 9473, 10, -3 },
{ 100478, 10, -4 },
{ 46238, 10, -4 },
{ 106286, 10, -4 },
{ 108154, 10, -4 },
{ 66125, 10, -4 },
{ 104935, 10, -4 },
{ 83542, 10, -4 },
{ 36447, 10, -4 },
{ 102574, 10, -4 },
{ 85638, 10, -4 },
{ 70192, 10, -4 },
{ 5618, 10, -3 },
{ 95154, 10, -4 },
{ 29791, 10, -4 },
{ 64314, 10, -4 },
{ 50302, 10, -4 },
{ 54369, 10, -4 },
{ 2, 10, 0 },
{ 6977, 10, -3 },
{ 79127, 10, -4 },
{ 85846, 10, -4 },
{ 72409, 10, -4 },
{ 4589, 10, -3 },
{ 44207, 10, -4 },
{ 102973, 10, -4 },
{ 102328, 10, -4 },
{ 92746, 10, -4 },
{ 43943, 10, -4 },
{ 51512, 10, -4 },
{ 112486, 10, -4 },
{ 114214, 10, -4 },
{ 109066, 10, -4 },
{ 77643, 10, -4 },
{ 38743, 10, -4 },
{ 31174, 10, -4 },
{ 108474, 10, -4 },
{ 81038, 10, -4 },
{ 76358, 10, -4 },
{ 53658, 10, -4 },
{ 96454, 10, -4 },
{ 27496, 10, -4 },
{ 35064, 10, -4 },
{ 66836, 10, -4 },
{ 44136, 10, -4 },
{ 50725, 10, -4 },
{ 2126, 10, -3 },
{ 1393, 10, -3 },
{ 1874, 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 },
{ -29352, 10, -4 },
{ -17535, 10, -4 },
{ 4532, 10, -4 },
{ 24859, 10, -4 },
{ 14439, 10, -4 },
{ -29233, 10, -4 },
{ -27318, 10, -4 },
{ -3538, 10, -3 },
{ -39011, 10, -4 },
{ 33994, 10, -4 },
{ 23814, 10, -4 },
{ -42084, 10, -4 },
{ -34782, 10, -4 },
{ 42084, 10, -4 },
{ 31904, 10, -4 },
{ 41039, 10, -4 },
{ -32749, 10, -4 },
{ 2806, 10, -4 },
{ -22321, 10, -4 },
{ -17458, 10, -4 },
{ -21792, 10, -4 },
{ -7142, 10, -4 },
{ -14945, 10, -4 },
{ -9073, 10, -4 },
{ -3608, 10, -4 },
{ 224, 10, -2 },
{ -35111, 10, -4 },
{ -32612, 10, -4 },
{ -17513, 10, -4 },
{ 322, 10, -3 },
{ 19062, 10, -4 },
{ -27327, 10, -4 },
{ -21559, 10, -4 },
{ -24058, 10, -4 },
{ -37286, 10, -4 },
{ -43167, 10, -4 },
{ 34642, 10, -4 },
{ 1815, 10, -3 },
{ -48147, 10, -4 },
{ -40541, 10, -4 },
{ -38042, 10, -4 },
{ 47748, 10, -4 },
{ 31256, 10, -4 },
{ 46055, 10, -4 },
{ -26678, 10, -4 },
{ -31488, 10, -4 },
{ -38819, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wavy,
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,
26,
27,
27,
29,
31,
32,
33,
34,
37,
38
},
aid2 {
20,
21,
8,
7,
12,
15,
19,
22,
26,
23,
29,
25,
28,
25,
31,
28,
33,
34,
32,
35,
35,
37,
38,
39,
39
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 11, 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 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 6
},
{
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 '00000371E07BB800400000000000000000000000000162C580003C60
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 "16-(benzenesulfonyl)-5-butyl-9-indol-1-yl-2,5,16-triazatet
racyclo[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 "16-(benzenesulfonyl)-5-butyl-9-(1-indolyl)-2,5,16-triazate
tracyclo[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 "16-(benzenesulfonyl)-5-butyl-9-indol-1-yl-2,5,16-triazatet
racyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-d
ione"
},
{
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 "16-(benzenesulfonyl)-5-butyl-9-indol-1-yl-2,5,16-triazatet
racyclo[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 "5-butyl-9-indol-1-yl-16-(phenylsulfonyl)-2,5,16-triazatetr
acyclo[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 "16-besyl-5-butyl-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/C31H30N4O4S/c1-2-3-18-32-21-28(36)34-27(29(32)37)
20-31(33-19-17-22-11-7-9-15-25(22)33)24-14-8-10-16-26(24)35(30(31)34)40(38,39)
23-12-5-4-6-13-23/h4-17,19,27,30H,2-3,18,20-21H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LKDAMPAEBLDBQP-UHFFFAOYSA-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 "554.19877662"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H30N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "554.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN1CC(=O)N2C(C1=O)CC3(C2N(C4=CC=CC=C43)S(=O)(=O)C5=CC=C
C=C5)N6C=CC7=CC=CC=C76"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN1CC(=O)N2C(C1=O)CC3(C2N(C4=CC=CC=C43)S(=O)(=O)C5=CC=C
C=C5)N6C=CC7=CC=CC=C76"
},
{
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 "554.19877662"
}
},
count {
heavy-atom 40,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}