PC-Compounds ::= {
{
id {
id cid 53465278
},
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,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92
},
element {
br,
s,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
37,
38,
38,
39,
39,
40,
40,
41,
43,
44,
45,
45,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
53,
53,
53
},
aid2 {
36,
35,
48,
37,
49,
41,
50,
42,
51,
46,
53,
43,
44,
52,
92,
52,
23,
35,
36,
28,
44,
70,
14,
35,
36,
16,
17,
18,
54,
17,
55,
56,
57,
58,
19,
20,
21,
24,
22,
59,
23,
25,
23,
60,
26,
61,
27,
62,
27,
63,
64,
29,
31,
65,
30,
66,
67,
32,
68,
69,
34,
39,
33,
38,
34,
37,
40,
41,
42,
71,
43,
72,
45,
73,
42,
46,
47,
46,
74,
75,
76,
77,
52,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 28,
above 12,
top 29,
bottom 31,
below 65,
parity clockwise,
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,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92
},
conformers {
{
x {
{ 70312, 10, -4 },
{ 35111, 10, -4 },
{ 39713, 10, -4 },
{ 56547, 10, -4 },
{ 75002, 10, -4 },
{ 8872, 10, -4 },
{ 12956, 10, -4 },
{ 55977, 10, -4 },
{ 10737, 10, -4 },
{ 1609, 10, -3 },
{ 52711, 10, -4 },
{ 40371, 10, -4 },
{ 47711, 10, -4 },
{ 57711, 10, -4 },
{ 52711, 10, -4 },
{ 57711, 10, -4 },
{ 47711, 10, -4 },
{ 52711, 10, -4 },
{ 61372, 10, -4 },
{ 44051, 10, -4 },
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{ 44051, 10, -4 },
{ 52711, 10, -4 },
{ 70311, 10, -4 },
{ 70311, 10, -4 },
{ 79372, 10, -4 },
{ 79372, 10, -4 },
{ 4471, 10, -3 },
{ 5471, 10, -3 },
{ 60945, 10, -4 },
{ 38475, 10, -4 },
{ 5872, 10, -3 },
{ 4971, 10, -3 },
{ 40701, 10, -4 },
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{ 48772, 10, -4 },
{ 67416, 10, -4 },
{ 2961, 10, -3 },
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{ 587, 10, -2 },
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{ 38682, 10, -4 },
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{ 7024, 10, -3 },
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{ 0, 10, 0 },
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{ 11849, 10, -4 },
{ 4841, 10, -4 }
},
y {
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{ 101032, 10, -4 },
{ 10992, 10, -3 },
{ 129512, 10, -4 },
{ 147516, 10, -4 },
{ 165741, 10, -4 },
{ 2308, 10, -4 },
{ 18781, 10, -4 },
{ 15388, 10, -4 },
{ 158226, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 55388, 10, -4 },
{ 64049, 10, -4 },
{ 64049, 10, -4 },
{ 45388, 10, -4 },
{ 40388, 10, -4 },
{ 40388, 10, -4 },
{ 30388, 10, -4 },
{ 30388, 10, -4 },
{ 25388, 10, -4 },
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{ 25042, 10, -4 },
{ 40597, 10, -4 },
{ 3018, 10, -3 },
{ 149216, 10, -4 },
{ 149216, 10, -4 },
{ 141398, 10, -4 },
{ 141398, 10, -4 },
{ 131648, 10, -4 },
{ 127309, 10, -4 },
{ 131648, 10, -4 },
{ 9511, 10, -4 },
{ 9511, 10, -4 },
{ 116935, 10, -4 },
{ 125914, 10, -4 },
{ 145593, 10, -4 },
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{ 111002, 10, -4 },
{ 115521, 10, -4 },
{ 141302, 10, -4 },
{ 166488, 10, -4 },
{ 124061, 10, -4 },
{ 131737, 10, -4 },
{ 175498, 10, -4 },
{ 5909, 10, -4 },
{ 102738, 10, -4 },
{ 95368, 10, -4 },
{ 114293, 10, -4 },
{ 9, 10, -1 },
{ 119956, 10, -4 },
{ 53784, 10, -4 },
{ 61928, 10, -4 },
{ 70154, 10, -4 },
{ 70154, 10, -4 },
{ 61928, 10, -4 },
{ 43488, 10, -4 },
{ 27288, 10, -4 },
{ 51935, 10, -4 },
{ 18842, 10, -4 },
{ 43717, 10, -4 },
{ 2706, 10, -3 },
{ 14991, 10, -3 },
{ 151906, 10, -4 },
{ 15526, 10, -3 },
{ 138707, 10, -4 },
{ 146245, 10, -4 },
{ 158689, 10, -4 },
{ 128668, 10, -4 },
{ 151793, 10, -4 },
{ 118421, 10, -4 },
{ 118482, 10, -4 },
{ 178188, 10, -4 },
{ 181084, 10, -4 },
{ 172808, 10, -4 },
{ 435, 10, -4 },
{ 2092, 10, -4 },
{ 103273, 10, -4 },
{ 96562, 10, -4 },
{ 102204, 10, -4 },
{ 90258, 10, -4 },
{ 91855, 10, -4 },
{ 100477, 10, -4 },
{ 108718, 10, -4 },
{ 117005, 10, -4 },
{ 119869, 10, -4 },
{ 121784, 10, -4 },
{ 114032, 10, -4 },
{ 118129, 10, -4 },
{ 4224, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
13,
13,
14,
18,
18,
19,
19,
20,
21,
21,
22,
24,
25,
26,
28,
31,
31,
32,
32,
33,
34,
37,
38,
39,
40,
41,
43,
45
},
aid2 {
35,
36,
14,
35,
36,
19,
20,
21,
24,
22,
23,
25,
23,
26,
27,
27,
12,
34,
39,
33,
38,
37,
40,
41,
42,
43,
45,
42,
46,
46
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 122, 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 11
},
{
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 2
},
{
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 10
},
{
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 '00000371F07FBC004010000000000000000018000001600000003060
C0000608000000C1D400001E04580800001D2CC5D806B3DEC7CC1608AA02A5D27C0292582B6122
900D88804EECC88D2F22C4B99F84302A65D617CAE9A790F0FF0EA8000348001A40005000069000
348000000000000000'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 "2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-y
l]sulfanyl]acetic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl
]acetamide"
},
{
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 "2-[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-1,2,4-triazol
-3-yl]thio]acetic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl
]acetamide"
},
{
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 "2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol
-3-yl]sulfanyl]acetic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-
benzo[a]heptalen-7-yl]acetamide"
},
{
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 "2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol
-3-yl]sulfanyl]acetic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl
]acetamide"
},
{
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 "2-[[5-bromanyl-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-tria
zol-3-yl]sulfanyl]ethanoic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]hep
talen-7-yl]ethanamide"
},
{
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 "2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-y
l]thio]acetic
acid;N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-y
l]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H25NO6.C17H14BrN3O2S/c1-12(24)23-16-8-6-13-10-
19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;18-16-19-20-17(
24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h7,9-11,16H,6,8H2,
1-5H3,(H,23,24);1-4,7-8,10H,5-6,9H2,(H,22,23)/t16-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JZGZGGBOANXSQN-NTISSMGPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "802.16720"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H39BrN4O8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "803.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.C1
CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O
C.C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)O"
},
{
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 { 176, 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 "802.16720"
}
},
count {
heavy-atom 53,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}