PC-Compounds ::= {
{
id {
id cid 70680037
},
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
},
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,
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,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38
},
aid2 {
4,
5,
7,
27,
17,
18,
11,
13,
17,
11,
16,
18,
19,
29,
22,
24,
50,
11,
12,
14,
15,
39,
13,
40,
41,
18,
42,
16,
20,
21,
22,
23,
19,
25,
43,
26,
44,
24,
30,
45,
28,
46,
31,
47,
48,
49,
28,
51,
33,
34,
52,
53,
54,
55,
32,
56,
35,
57,
35,
58,
36,
59,
37,
60,
61,
38,
62,
38,
63,
64
},
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,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 14,
bottom 12,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 7,
bottom 10,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 12,
bottom 18,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 8,
top 25,
bottom 17,
below 43,
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
},
conformers {
{
x {
{ 52092, 10, -4 },
{ 33768, 10, -4 },
{ 46338, 10, -4 },
{ 60182, 10, -4 },
{ 44002, 10, -4 },
{ 46852, 10, -4 },
{ 5797, 10, -3 },
{ 32984, 10, -4 },
{ 86375, 10, -4 },
{ 6297, 10, -3 },
{ 54879, 10, -4 },
{ 59873, 10, -4 },
{ 49932, 10, -4 },
{ 7106, 10, -3 },
{ 7106, 10, -3 },
{ 6797, 10, -3 },
{ 36756, 10, -4 },
{ 4313, 10, -3 },
{ 29775, 10, -4 },
{ 81214, 10, -4 },
{ 71051, 10, -4 },
{ 80511, 10, -4 },
{ 74819, 10, -4 },
{ 80567, 10, -4 },
{ 2, 10, 0 },
{ 88243, 10, -4 },
{ 46214, 10, -4 },
{ 85024, 10, -4 },
{ 26327, 10, -4 },
{ 63631, 10, -4 },
{ 82663, 10, -4 },
{ 65727, 10, -4 },
{ 50281, 10, -4 },
{ 36269, 10, -4 },
{ 75243, 10, -4 },
{ 44403, 10, -4 },
{ 30391, 10, -4 },
{ 34458, 10, -4 },
{ 47996, 10, -4 },
{ 59216, 10, -4 },
{ 65935, 10, -4 },
{ 53449, 10, -4 },
{ 25622, 10, -4 },
{ 83061, 10, -4 },
{ 82417, 10, -4 },
{ 72835, 10, -4 },
{ 21307, 10, -4 },
{ 13939, 10, -4 },
{ 18693, 10, -4 },
{ 92575, 10, -4 },
{ 94303, 10, -4 },
{ 89155, 10, -4 },
{ 217, 10, -2 },
{ 222, 10, -2 },
{ 30954, 10, -4 },
{ 57731, 10, -4 },
{ 88563, 10, -4 },
{ 61127, 10, -4 },
{ 56447, 10, -4 },
{ 33747, 10, -4 },
{ 76543, 10, -4 },
{ 46925, 10, -4 },
{ 24225, 10, -4 },
{ 30814, 10, -4 }
},
y {
{ 16769, 10, -4 },
{ 5147, 10, -4 },
{ -33426, 10, -4 },
{ 22646, 10, -4 },
{ 10891, 10, -4 },
{ -6696, 10, -4 },
{ 8678, 10, -4 },
{ -21888, 10, -4 },
{ -17535, 10, -4 },
{ -671, 10, -3 },
{ -832, 10, -4 },
{ -16156, 10, -4 },
{ -16148, 10, -4 },
{ -832, 10, -4 },
{ -12588, 10, -4 },
{ 8678, 10, -4 },
{ -4396, 10, -4 },
{ -23954, 10, -4 },
{ -12043, 10, -4 },
{ -3155, 10, -4 },
{ -22529, 10, -4 },
{ -9508, 10, -4 },
{ 16526, 10, -4 },
{ -25602, 10, -4 },
{ -9935, 10, -4 },
{ 4532, 10, -4 },
{ 24859, 10, -4 },
{ 14439, 10, -4 },
{ -29352, 10, -4 },
{ -29233, 10, -4 },
{ -3538, 10, -3 },
{ -39011, 10, -4 },
{ 33994, 10, -4 },
{ 23814, 10, -4 },
{ -42084, 10, -4 },
{ 42084, 10, -4 },
{ 31904, 10, -4 },
{ 41039, 10, -4 },
{ 4155, 10, -4 },
{ -22321, 10, -4 },
{ -17458, 10, -4 },
{ -23886, 10, -4 },
{ -16646, 10, -4 },
{ -9073, 10, -4 },
{ -3608, 10, -4 },
{ 224, 10, -2 },
{ -3874, 10, -4 },
{ -8628, 10, -4 },
{ -15996, 10, -4 },
{ -17513, 10, -4 },
{ 322, 10, -3 },
{ 19062, 10, -4 },
{ -25225, 10, -4 },
{ -33978, 10, -4 },
{ -33478, 10, -4 },
{ -27327, 10, -4 },
{ -37286, 10, -4 },
{ -43167, 10, -4 },
{ 34642, 10, -4 },
{ 1815, 10, -3 },
{ -48147, 10, -4 },
{ 47748, 10, -4 },
{ 31256, 10, -4 },
{ 46055, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
13,
14,
14,
15,
15,
16,
19,
20,
21,
21,
23,
24,
26,
27,
27,
30,
31,
32,
33,
34,
36,
37
},
aid2 {
22,
24,
15,
39,
42,
16,
20,
21,
22,
23,
25,
26,
24,
30,
28,
31,
28,
33,
34,
32,
35,
35,
36,
37,
38,
38
}
}
}
}
}
},
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 { 109, 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 1
},
{
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 3
},
{
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
C100000016005801F400001E04104000000E28C1DE043FC1F3C99002A80335775470C280303102
2008D9B9B864988860F2C091B1942008689702C8C8271889C08F80000000000200000000000000
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,9S)-16-(benzenesulfonyl)-9-(1H-indol-3-yl)-4,5-d
imethyl-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,9S)-16-(benzenesulfonyl)-9-(1H-indol-3-yl)-4,5-d
imethyl-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 "(1S,4S,7S,9S)-16-(benzenesulfo
nyl)-9-(1H-indol-3-yl)-4,5-dimethyl-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,9S)-16-(benzenesulfonyl)-9-(1H-indol-3-yl)-4,5-d
imethyl-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 "(1S,4S,7S,9S)-9-(1H-indol-3-yl)-4,5-dimethyl-16-(phenylsul
fonyl)-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 "(1S,4S,7S,9S)-16-besyl-9-(1H-indol-3-yl)-4,5-dimethyl-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/C29H26N4O4S/c1-18-26(34)32-25(27(35)31(18)2)16-29
(22-17-30-23-14-8-6-12-20(22)23)21-13-7-9-15-24(21)33(28(29)32)38(36,37)19-10-
4-3-5-11-19/h3-15,17-18,25,28,30H,16H2,1-2H3/t18-,25-,28-,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 "GMBDIDWQOAXBTK-SFNHLIDPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "526.16747650"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H26N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "526.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(=O)N2C(CC3(C2N(C4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5)C6=C
NC7=CC=CC=C76)C(=O)N1C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1C(=O)N2[C@@H](C[C@]3([C@@H]2N(C4=CC=CC=C43)S(=O)(=O
)C5=CC=CC=C5)C6=CNC7=CC=CC=C76)C(=O)N1C"
},
{
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 { 102, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "526.16747650"
}
},
count {
heavy-atom 38,
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
}
}
}