PC-Compounds ::= {
{
id {
id cid 24825423
},
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
},
element {
br,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
30
},
aid2 {
24,
3,
13,
40,
4,
5,
9,
6,
7,
31,
8,
32,
33,
8,
34,
35,
10,
36,
37,
38,
39,
10,
11,
12,
15,
16,
14,
17,
18,
19,
20,
41,
42,
22,
43,
23,
44,
21,
45,
25,
46,
26,
47,
27,
48,
49,
28,
50,
51,
24,
52,
24,
53,
29,
54,
29,
55,
56,
57,
58,
30,
59,
60,
61,
62,
63,
64
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 2,
top 5,
bottom 4,
below 9,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 7,
bottom 6,
below 31,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop 10,
lbottom 14,
right 17,
rtop 45,
rbottom 21,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 53517, 10, -4 },
{ 75388, 10, -4 },
{ 75388, 10, -4 },
{ 75388, 10, -4 },
{ 84851, 10, -4 },
{ 84851, 10, -4 },
{ 65878, 10, -4 },
{ 90687, 10, -4 },
{ 65878, 10, -4 },
{ 6, 10, 0 },
{ 62788, 10, -4 },
{ 5, 10, 0 },
{ 84049, 10, -4 },
{ 45, 10, -1 },
{ 53006, 10, -4 },
{ 69479, 10, -4 },
{ 45, 10, -1 },
{ 84049, 10, -4 },
{ 92709, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 49916, 10, -4 },
{ 66389, 10, -4 },
{ 56607, 10, -4 },
{ 92709, 10, -4 },
{ 101369, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 101369, 10, -4 },
{ 2, 10, 0 },
{ 754, 10, -2 },
{ 90224, 10, -4 },
{ 8234, 10, -3 },
{ 8234, 10, -3 },
{ 90224, 10, -4 },
{ 60508, 10, -4 },
{ 684, 10, -2 },
{ 95295, 10, -4 },
{ 95295, 10, -4 },
{ 70019, 10, -4 },
{ 50826, 10, -4 },
{ 43923, 10, -4 },
{ 48858, 10, -4 },
{ 75544, 10, -4 },
{ 481, 10, -2 },
{ 78679, 10, -4 },
{ 92709, 10, -4 },
{ 29174, 10, -4 },
{ 36077, 10, -4 },
{ 36077, 10, -4 },
{ 29174, 10, -4 },
{ 43852, 10, -4 },
{ 70537, 10, -4 },
{ 92709, 10, -4 },
{ 106739, 10, -4 },
{ 35369, 10, -4 },
{ 269, 10, -2 },
{ 24631, 10, -4 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ 106739, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 31726, 10, -4 },
{ 594, 10, -4 },
{ -9406, 10, -4 },
{ -19406, 10, -4 },
{ -6359, 10, -4 },
{ -22453, 10, -4 },
{ -22496, 10, -4 },
{ -14406, 10, -4 },
{ -6316, 10, -4 },
{ -14406, 10, -4 },
{ 3195, 10, -4 },
{ -14406, 10, -4 },
{ 5594, 10, -4 },
{ -5746, 10, -4 },
{ 5274, 10, -4 },
{ 10626, 10, -4 },
{ -23066, 10, -4 },
{ 15594, 10, -4 },
{ 594, 10, -4 },
{ -5746, 10, -4 },
{ -23066, 10, -4 },
{ 14784, 10, -4 },
{ 20137, 10, -4 },
{ 22216, 10, -4 },
{ 20594, 10, -4 },
{ 5594, 10, -4 },
{ 2915, 10, -4 },
{ -31726, 10, -4 },
{ 15594, 10, -4 },
{ -31726, 10, -4 },
{ -27906, 10, -4 },
{ -3266, 10, -4 },
{ -69, 10, -3 },
{ -28122, 10, -4 },
{ -25546, 10, -4 },
{ -25596, 10, -4 },
{ -2816, 10, -3 },
{ -18553, 10, -4 },
{ -10259, 10, -4 },
{ 3694, 10, -4 },
{ -3625, 10, -4 },
{ 36, 10, -3 },
{ 666, 10, -4 },
{ 9337, 10, -4 },
{ -28436, 10, -4 },
{ 18694, 10, -4 },
{ -5606, 10, -4 },
{ -7866, 10, -4 },
{ -11852, 10, -4 },
{ -1696, 10, -3 },
{ -20946, 10, -4 },
{ 16074, 10, -4 },
{ 24744, 10, -4 },
{ 26794, 10, -4 },
{ 2494, 10, -4 },
{ 6015, 10, -4 },
{ 8284, 10, -4 },
{ -185, 10, -4 },
{ -37832, 10, -4 },
{ -33847, 10, -4 },
{ 18694, 10, -4 },
{ -25526, 10, -4 },
{ -31726, 10, -4 },
{ -37926, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
11,
11,
13,
13,
15,
16,
18,
19,
22,
23,
25,
26
},
aid2 {
2,
31,
15,
16,
18,
19,
22,
23,
25,
26,
24,
24,
29,
29
}
}
}
}
}
},
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 { 621, 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 1
},
{
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 8
},
{
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 '00000371F07A00000010000000000000000000000001820000003060
00000000100000014000001C0050000001AD8881180032C082C000008002244240008200002102
040888000064A8082022C09191842008609000C8CA171080C00E82000000000000000400000000
000000000009000000'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 "(3aS,6aR)-4-(4-bromophenyl)-N-phenyl-5-[(E)-1-propylpent-1
-enyl]-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine"
},
{
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 "(3aS,6aR)-4-(4-bromophenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl
-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine"
},
{
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 "(3aS,6aR)-4-(4-bromophenyl)-5-
[(E)-oct-4-en-4-yl]-N-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine"
},
{
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 "(3aS,6aR)-4-(4-bromophenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl
-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine"
},
{
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 "(3aS,6aR)-4-(4-bromophenyl)-5-[(E)-oct-4-en-4-yl]-N-phenyl
-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine"
},
{
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 "[(3aS,6aR)-4-(4-bromophenyl)-5-[(E)-1-propylpent-1-enyl]-2
,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenyl-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/C28H34BrN/c1-3-5-11-21(10-4-2)26-20-23-12-9-19-28
(23,30-25-13-7-6-8-14-25)27(26)22-15-17-24(29)18-16-22/h6-8,11,13-18,23,30H,3-
5,9-10,12,19-20H2,1-2H3/b21-11+/t23-,28+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DRZHWPDAIXLQBC-DBRJDOIQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 86, 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 "463.18746"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H34BrN"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "464.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC=C(CCC)C1=C(C2(CCCC2C1)NC3=CC=CC=C3)C4=CC=C(C=C4)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC/C=C(\CCC)/C1=C([C@@]2(CCC[C@@H]2C1)NC3=CC=CC=C3)C4=CC=
C(C=C4)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 { 12, 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 "463.18746"
}
},
count {
heavy-atom 30,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}