PC-Compounds ::= {
{
id {
id cid 15944971
},
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
},
element {
br,
s,
o,
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
},
charge {
{
aid 1,
value -1
},
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
9,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
11,
17,
18,
10,
11,
14,
6,
8,
10,
9,
12,
8,
9,
13,
15,
16,
18,
12,
33,
19,
20,
17,
23,
21,
34,
22,
35,
24,
25,
21,
36,
22,
37,
38,
39,
26,
40,
27,
41,
28,
29,
27,
42,
43,
30,
44,
31,
45,
32,
46,
32,
47,
48
},
order {
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 42864, 10, -4 },
{ 39342, 10, -4 },
{ 5457, 10, -3 },
{ 4591, 10, -3 },
{ 3725, 10, -3 },
{ 2859, 10, -3 },
{ 25271, 10, -4 },
{ 35158, 10, -4 },
{ 2122, 10, -3 },
{ 4591, 10, -3 },
{ 3725, 10, -3 },
{ 2859, 10, -3 },
{ 20906, 10, -4 },
{ 5328, 10, -3 },
{ 41365, 10, -4 },
{ 11212, 10, -4 },
{ 49229, 10, -4 },
{ 5457, 10, -3 },
{ 2692, 10, -3 },
{ 10915, 10, -4 },
{ 37219, 10, -4 },
{ 6199, 10, -4 },
{ 63561, 10, -4 },
{ 55178, 10, -4 },
{ 6457, 10, -3 },
{ 69705, 10, -4 },
{ 65485, 10, -4 },
{ 6957, 10, -3 },
{ 6957, 10, -3 },
{ 7957, 10, -3 },
{ 7957, 10, -3 },
{ 8457, 10, -3 },
{ 2322, 10, -3 },
{ 47524, 10, -4 },
{ 8031, 10, -4 },
{ 24371, 10, -4 },
{ 7554, 10, -4 },
{ 40878, 10, -4 },
{ 0, 10, 0 },
{ 66022, 10, -4 },
{ 52586, 10, -4 },
{ 75869, 10, -4 },
{ 69106, 10, -4 },
{ 6647, 10, -3 },
{ 6647, 10, -3 },
{ 8267, 10, -3 },
{ 8267, 10, -3 },
{ 9077, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 89148, 10, -4 },
{ 4943, 10, -3 },
{ 7443, 10, -3 },
{ 5943, 10, -3 },
{ 6443, 10, -3 },
{ 48681, 10, -4 },
{ 49712, 10, -4 },
{ 57759, 10, -4 },
{ 6443, 10, -3 },
{ 7943, 10, -3 },
{ 7443, 10, -3 },
{ 39292, 10, -4 },
{ 81101, 10, -4 },
{ 41424, 10, -4 },
{ 57445, 10, -4 },
{ 90179, 10, -4 },
{ 5943, 10, -3 },
{ 30863, 10, -4 },
{ 39946, 10, -4 },
{ 31936, 10, -4 },
{ 48778, 10, -4 },
{ 79869, 10, -4 },
{ 98654, 10, -4 },
{ 5943, 10, -3 },
{ 88204, 10, -4 },
{ 9766, 10, -3 },
{ 6809, 10, -3 },
{ 5077, 10, -3 },
{ 6809, 10, -3 },
{ 5077, 10, -3 },
{ 5943, 10, -3 },
{ 7753, 10, -3 },
{ 42138, 10, -4 },
{ 62766, 10, -4 },
{ 25211, 10, -4 },
{ 34736, 10, -4 },
{ 26931, 10, -4 },
{ 48884, 10, -4 },
{ 74178, 10, -4 },
{ 104286, 10, -4 },
{ 87538, 10, -4 },
{ 102693, 10, -4 },
{ 7346, 10, -3 },
{ 454, 10, -2 },
{ 7346, 10, -3 },
{ 454, 10, -2 },
{ 5943, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
4,
5,
5,
6,
7,
7,
7,
8,
9,
11,
13,
13,
14,
14,
15,
16,
17,
19,
20,
23,
24,
25,
25,
26,
28,
29,
30,
31
},
aid2 {
11,
17,
10,
11,
14,
6,
10,
12,
8,
9,
13,
15,
16,
12,
19,
20,
17,
23,
21,
22,
24,
21,
22,
26,
27,
28,
29,
27,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 703, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 2
},
{
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 "2021.10.14"
},
value binary '00000371E07A20004010000000000000000000000001E20000003C60
C1820000000078C1FE00001E04000000000C0C81DE0030C1F30C1808AC03A472440083F0A0670A
3848983DB064D80820F2E095B1842108608000E8C9871888C08E80000200001001000000040000
200201000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.
019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone;
bromide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.
019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone;
bromide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.0
4,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9
,13,15,17,19(23),20-undecaen-3-yl)methanone;bromide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.
019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone;
bromide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.
019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone;
bromide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "phenyl(11-thia-4-azoniahexacyclo[13.7.1.02,14.04,12.05,10.
019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)methanone;
bromide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H16NOS.BrH/c30-28(18-8-2-1-3-9-18)27-26-20-13-
7-11-17-10-6-12-19(25(17)20)21(26)16-24-29(27)22-14-4-5-15-23(22)31-24;/h1-16H
;1H/q+1;/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HJFAOSUMJYNIBB-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "493.01360"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H16BrNOS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "494.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(=O)C2=C3C4=CC=CC5=C4C(=CC=C5)C3=CC6=[N+]2C7
=CC=CC=C7S6.[Br-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(=O)C2=C3C4=CC=CC5=C4C(=CC=C5)C3=CC6=[N+]2C7
=CC=CC=C7S6.[Br-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 494, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "493.01360"
}
},
count {
heavy-atom 32,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}