PC-Compounds ::= {
{
id {
id cid 5324072
},
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
},
element {
br,
br,
br,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
14,
15,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
13,
15,
16,
6,
20,
14,
21,
11,
13,
12,
18,
19,
9,
10,
13,
12,
22,
23,
11,
15,
14,
24,
25,
16,
17,
17,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 71279, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 5855, 10, -3 },
{ 3732, 10, -3 },
{ 55443, 10, -4 },
{ 71441, 10, -4 },
{ 55443, 10, -4 },
{ 5855, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 68335, 10, -4 },
{ 61279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 81226, 10, -4 },
{ 64763, 10, -4 },
{ 68335, 10, -4 },
{ 2866, 10, -3 },
{ 58344, 10, -4 },
{ 52411, 10, -4 },
{ 6854, 10, -3 },
{ 74473, 10, -4 },
{ 23291, 10, -4 },
{ 82505, 10, -4 },
{ 87293, 10, -4 },
{ 79948, 10, -4 },
{ 69378, 10, -4 },
{ 60622, 10, -4 },
{ 60148, 10, -4 },
{ 67056, 10, -4 },
{ 74401, 10, -4 },
{ 69613, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 }
},
y {
{ -5781, 10, -4 },
{ 14218, 10, -4 },
{ -15782, 10, -4 },
{ -23334, 10, -4 },
{ -25782, 10, -4 },
{ -13829, 10, -4 },
{ 23338, 10, -4 },
{ 2266, 10, -4 },
{ 11771, 10, -4 },
{ -781, 10, -4 },
{ -10782, 10, -4 },
{ 13833, 10, -4 },
{ -5781, 10, -4 },
{ -15782, 10, -4 },
{ 4219, 10, -4 },
{ -10782, 10, -4 },
{ -781, 10, -4 },
{ 25401, 10, -4 },
{ 30782, 10, -4 },
{ -25396, 10, -4 },
{ -30782, 10, -4 },
{ 17968, 10, -4 },
{ 12645, 10, -4 },
{ 7637, 10, -4 },
{ 1296, 10, -3 },
{ 2319, 10, -4 },
{ 19334, 10, -4 },
{ 26679, 10, -4 },
{ 31467, 10, -4 },
{ 34922, 10, -4 },
{ 35396, 10, -4 },
{ 26641, 10, -4 },
{ -31463, 10, -4 },
{ -26675, 10, -4 },
{ -19329, 10, -4 },
{ -25412, 10, -4 },
{ -33882, 10, -4 },
{ -36151, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
10,
10,
11,
14,
15,
16
},
aid2 {
11,
13,
10,
13,
11,
15,
14,
16,
17,
17
}
}
}
}
}
},
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 { 348, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371E07330000018000000000000000000000001600000003000
0000000000005801F000001E0044000001BC0CC19E0632C6F3181400A003246244048288202160
242098202D4CB80E2662C4B09B85302864C011D8EA1790D0F00E82100100012294000420020002
452800000000000000'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 "N,N-dimethyl-2-(2,4,6-tribromo-1,7-dimethoxy-indol-3-yl)et
hanamine"
},
{
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 "N,N-dimethyl-2-(2,4,6-tribromo-1,7-dimethoxy-3-indolyl)eth
anamine"
},
{
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 "N,N-dimethyl-2-(2,4,6-tribromo-1,7-dimethoxy
indol-3-yl)ethanamine"
},
{
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 "N,N-dimethyl-2-(2,4,6-tribromo-1,7-dimethoxyindol-3-yl)eth
anamine"
},
{
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 "N,N-dimethyl-2-[2,4,6-tris(bromanyl)-1,7-dimethoxy-indol-3
-yl]ethanamine"
},
{
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 "dimethyl-[2-(2,4,6-tribromo-1,7-dimethoxy-indol-3-yl)ethyl
]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H17Br3N2O2/c1-18(2)6-5-8-11-9(15)7-10(16)13(20
-3)12(11)19(21-4)14(8)17/h7H,5-6H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KPTXBOJWIDAMOS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 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 "483.88197"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H17Br3N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "485.01"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCC1=C(N(C2=C1C(=CC(=C2OC)Br)Br)OC)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCC1=C(N(C2=C1C(=CC(=C2OC)Br)Br)OC)Br"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 266, 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 "481.88402"
}
},
count {
heavy-atom 21,
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 1,
tautomers -1
}
}
}