PC-Compounds ::= {
{
id {
id cid 70680040
},
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 {
s,
s,
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,
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,
2,
2,
2,
2,
3,
4,
5,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
38,
38,
39
},
aid2 {
3,
14,
6,
7,
9,
29,
21,
19,
20,
13,
14,
20,
13,
18,
19,
21,
27,
24,
26,
50,
13,
15,
16,
17,
40,
15,
19,
41,
42,
18,
22,
23,
24,
25,
21,
43,
28,
44,
26,
31,
45,
30,
46,
32,
47,
48,
49,
30,
51,
34,
35,
52,
33,
53,
36,
54,
36,
55,
37,
56,
38,
57,
58,
39,
59,
39,
60,
61
},
order {
single,
single,
double,
double,
single,
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,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 16,
bottom 15,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 9,
bottom 12,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 8,
bottom 15,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 20,
bottom 10,
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
},
conformers {
{
x {
{ 84423, 10, -4 },
{ 43197, 10, -4 },
{ 84423, 10, -4 },
{ 67536, 10, -4 },
{ 58442, 10, -4 },
{ 35783, 10, -4 },
{ 50611, 10, -4 },
{ 67102, 10, -4 },
{ 49908, 10, -4 },
{ 71762, 10, -4 },
{ 69527, 10, -4 },
{ 63783, 10, -4 },
{ 59732, 10, -4 },
{ 75762, 10, -4 },
{ 7367, 10, -3 },
{ 56428, 10, -4 },
{ 67858, 10, -4 },
{ 4787, 10, -3 },
{ 71762, 10, -4 },
{ 67102, 10, -4 },
{ 75762, 10, -4 },
{ 56587, 10, -4 },
{ 77586, 10, -4 },
{ 62888, 10, -4 },
{ 38877, 10, -4 },
{ 78622, 10, -4 },
{ 64691, 10, -4 },
{ 47712, 10, -4 },
{ 36487, 10, -4 },
{ 38798, 10, -4 },
{ 85681, 10, -4 },
{ 87754, 10, -4 },
{ 94813, 10, -4 },
{ 26711, 10, -4 },
{ 39552, 10, -4 },
{ 95849, 10, -4 },
{ 2, 10, 0 },
{ 32842, 10, -4 },
{ 23066, 10, -4 },
{ 56251, 10, -4 },
{ 73661, 10, -4 },
{ 79835, 10, -4 },
{ 75762, 10, -4 },
{ 61992, 10, -4 },
{ 56721, 10, -4 },
{ 33544, 10, -4 },
{ 69075, 10, -4 },
{ 60307, 10, -4 },
{ 60307, 10, -4 },
{ 68222, 10, -4 },
{ 47736, 10, -4 },
{ 33417, 10, -4 },
{ 85038, 10, -4 },
{ 88397, 10, -4 },
{ 99832, 10, -4 },
{ 2481, 10, -3 },
{ 45613, 10, -4 },
{ 101511, 10, -4 },
{ 13939, 10, -4 },
{ 34742, 10, -4 },
{ 18905, 10, -4 }
},
y {
{ 11463, 10, -4 },
{ 1114, 10, -3 },
{ 21463, 10, -4 },
{ 34, 10, -2 },
{ 26463, 10, -4 },
{ 4429, 10, -4 },
{ 1785, 10, -3 },
{ 11463, 10, -4 },
{ 3726, 10, -4 },
{ 20463, 10, -4 },
{ -29425, 10, -4 },
{ -4285, 10, -4 },
{ 4793, 10, -4 },
{ 6463, 10, -4 },
{ -3255, 10, -4 },
{ -10885, 10, -4 },
{ -13417, 10, -4 },
{ -5944, 10, -4 },
{ 12463, 10, -4 },
{ 21463, 10, -4 },
{ 26463, 10, -4 },
{ -21177, 10, -4 },
{ -15467, 10, -4 },
{ -22026, 10, -4 },
{ -10952, 10, -4 },
{ -25413, 10, -4 },
{ 27534, 10, -4 },
{ -26392, 10, -4 },
{ 18554, 10, -4 },
{ -21246, 10, -4 },
{ -9596, 10, -4 },
{ -29489, 10, -4 },
{ -13672, 10, -4 },
{ 16449, 10, -4 },
{ 28072, 10, -4 },
{ -23618, 10, -4 },
{ 23863, 10, -4 },
{ 35486, 10, -4 },
{ 33382, 10, -4 },
{ 12547, 10, -4 },
{ -9455, 10, -4 },
{ -3915, 10, -4 },
{ 34963, 10, -4 },
{ -24215, 10, -4 },
{ -22669, 10, -4 },
{ -7791, 10, -4 },
{ 31918, 10, -4 },
{ 31918, 10, -4 },
{ 2315, 10, -3 },
{ -35486, 10, -4 },
{ -32592, 10, -4 },
{ -24325, 10, -4 },
{ -343, 10, -3 },
{ -35655, 10, -4 },
{ -10032, 10, -4 },
{ 10548, 10, -4 },
{ 29377, 10, -4 },
{ -26144, 10, -4 },
{ 22558, 10, -4 },
{ 41388, 10, -4 },
{ 37978, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
13,
14,
16,
16,
17,
17,
18,
21,
22,
23,
23,
25,
26,
28,
29,
29,
31,
32,
33,
34,
35,
37,
38
},
aid2 {
24,
26,
17,
40,
15,
18,
22,
23,
24,
25,
43,
28,
26,
31,
30,
32,
30,
34,
35,
33,
36,
36,
37,
38,
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 { 117, 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 7
},
{
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 '00000371E07BB800600000000000000000000000000162C580003C78
F102000016005801F400001E04104000000E08C5DE04BFC1F3C99002A80335775470C280303102
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,3S,11S,14S)-10-(benzenesulfonyl)-3-(1H-indol-3-yl)-18-
methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca
-4,6,8-triene-13,17-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,3S,11S,14S)-10-(benzenesulfonyl)-3-(1H-indol-3-yl)-18-
methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca
-4,6,8-triene-13,17-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,3S,11S,14S)-10-(benzenesul
fonyl)-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyc
lo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-tri
ene-13,17-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,3S,11S,14S)-10-(benzenesulfonyl)-3-(1H-indol-3-yl)-18-
methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca
-4,6,8-triene-13,17-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,3S,11S,14S)-3-(1H-indol-3-yl)-18-methyl-10-(phenylsulf
onyl)-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-
4,6,8-triene-13,17-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,3S,11S,14S)-10-besyl-3-(1H-indol-3-yl)-18-methyl-15,16
-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien
e-13,17-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/C28H22N4O4S3/c1-30-24-23(33)31-25-27(16-28(31,26(
30)34)38-37-24,20-15-29-21-13-7-5-11-18(20)21)19-12-6-8-14-22(19)32(25)39(35,3
6)17-9-3-2-4-10-17/h2-15,24-25,29H,16H2,1H3/t24-,25-,27+,28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NOLJICKFTCJAJH-KWNVVKLJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "574.08031872"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H22N4O4S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "574.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2C(=O)N3C4C(CC3(C1=O)SS2)(C5=CC=CC=C5N4S(=O)(=O)C6=CC=
CC=C6)C7=CNC8=CC=CC=C87"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1[C@@H]2C(=O)N3[C@@H]4[C@](C[C@@]3(C1=O)SS2)(C5=CC=CC=C5
N4S(=O)(=O)C6=CC=CC=C6)C7=CNC8=CC=CC=C87"
},
{
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 { 153, 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 "574.08031872"
}
},
count {
heavy-atom 39,
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
}
}
}