PC-Compounds ::= {
{
id {
id cid 60158469
},
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
},
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,
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
},
aid2 {
4,
5,
7,
27,
16,
17,
11,
13,
17,
11,
15,
10,
20,
21,
16,
18,
24,
11,
12,
14,
40,
13,
41,
42,
16,
43,
15,
19,
22,
18,
44,
45,
26,
46,
23,
29,
25,
47,
28,
48,
25,
31,
30,
49,
50,
51,
28,
52,
33,
34,
53,
32,
54,
36,
55,
56,
35,
57,
35,
58,
37,
59,
38,
60,
61,
62,
63,
64,
39,
65,
39,
66,
67
},
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
}
},
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 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 16,
bottom 12,
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,
65,
66,
67
},
conformers {
{
x {
{ 62212, 10, -4 },
{ 56458, 10, -4 },
{ 43888, 10, -4 },
{ 70302, 10, -4 },
{ 54121, 10, -4 },
{ 56972, 10, -4 },
{ 6809, 10, -3 },
{ 8118, 10, -3 },
{ 43104, 10, -4 },
{ 7309, 10, -3 },
{ 64999, 10, -4 },
{ 69993, 10, -4 },
{ 60052, 10, -4 },
{ 8118, 10, -3 },
{ 7809, 10, -3 },
{ 5325, 10, -3 },
{ 46876, 10, -4 },
{ 39895, 10, -4 },
{ 91334, 10, -4 },
{ 81171, 10, -4 },
{ 90631, 10, -4 },
{ 84939, 10, -4 },
{ 90687, 10, -4 },
{ 36447, 10, -4 },
{ 96495, 10, -4 },
{ 98363, 10, -4 },
{ 56334, 10, -4 },
{ 95144, 10, -4 },
{ 73751, 10, -4 },
{ 26656, 10, -4 },
{ 92783, 10, -4 },
{ 75847, 10, -4 },
{ 60401, 10, -4 },
{ 46389, 10, -4 },
{ 85363, 10, -4 },
{ 2, 10, 0 },
{ 54523, 10, -4 },
{ 40511, 10, -4 },
{ 44578, 10, -4 },
{ 58116, 10, -4 },
{ 69336, 10, -4 },
{ 76055, 10, -4 },
{ 63569, 10, -4 },
{ 36099, 10, -4 },
{ 34416, 10, -4 },
{ 93181, 10, -4 },
{ 92537, 10, -4 },
{ 82955, 10, -4 },
{ 34152, 10, -4 },
{ 41721, 10, -4 },
{ 102695, 10, -4 },
{ 104423, 10, -4 },
{ 99275, 10, -4 },
{ 67851, 10, -4 },
{ 28952, 10, -4 },
{ 21383, 10, -4 },
{ 98683, 10, -4 },
{ 71247, 10, -4 },
{ 66567, 10, -4 },
{ 43867, 10, -4 },
{ 86663, 10, -4 },
{ 15373, 10, -4 },
{ 15873, 10, -4 },
{ 24627, 10, -4 },
{ 57045, 10, -4 },
{ 34345, 10, -4 },
{ 40934, 10, -4 }
},
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 },
{ 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 },
{ -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 },
{ -30655, 10, -4 },
{ -39408, 10, -4 },
{ -38908, 10, -4 },
{ 47748, 10, -4 },
{ 31256, 10, -4 },
{ 46055, 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,
19,
20,
20,
21,
22,
23,
23,
26,
27,
27,
29,
31,
32,
33,
34,
37,
38
},
aid2 {
20,
21,
8,
40,
43,
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 "2012.05.21"
},
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 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 '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 "(1R,7R,9R)-16-(benzenesulfonyl)-9-indol-1-yl-5-propyl-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-propyl-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)-9-ind
ol-1-yl-5-propyl-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)-9-indol-1-yl-5-propyl-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-16-(phenylsulfonyl)-5-propyl-2,5,1
6-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)-16-besyl-9-indol-1-yl-5-propyl-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/C30H28N4O4S/c1-2-17-31-20-27(35)33-26(28(31)36)19
-30(32-18-16-21-10-6-8-14-24(21)32)23-13-7-9-15-25(23)34(29(30)33)39(37,38)22-
11-4-3-5-12-22/h3-16,18,26,29H,2,17,19-20H2,1H3/t26-,29-,30-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FWXIALVAXWQAEQ-KXTWMDTESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "540.18312656"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H28N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "540.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN1CC(=O)N2C(C1=O)CC3(C2N(C4=CC=CC=C43)S(=O)(=O)C5=CC=CC
=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 "CCCN1CC(=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"
},
{
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 "540.18312656"
}
},
count {
heavy-atom 39,
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
}
}
}