PC-Compounds ::= {
{
id {
id cid 11132282
},
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
},
element {
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,
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,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
27,
27
},
aid2 {
2,
13,
37,
3,
4,
6,
5,
7,
28,
8,
29,
30,
8,
31,
32,
9,
10,
9,
33,
34,
35,
36,
11,
12,
38,
39,
14,
15,
16,
40,
41,
17,
18,
19,
42,
43,
20,
44,
21,
45,
46,
22,
47,
23,
48,
24,
49,
50,
25,
51,
52,
53,
54,
55,
26,
56,
26,
57,
58,
59,
60,
27,
61,
62,
63,
64,
65,
66
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 1,
top 4,
bottom 3,
below 6,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 7,
bottom 5,
below 28,
parity counterclockwise,
type tetrahedral
},
planar {
left 11,
ltop 9,
lbottom 14,
right 15,
rtop 44,
rbottom 20,
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,
65,
66
},
conformers {
{
x {
{ 75388, 10, -4 },
{ 75388, 10, -4 },
{ 75388, 10, -4 },
{ 84851, 10, -4 },
{ 84851, 10, -4 },
{ 65878, 10, -4 },
{ 65878, 10, -4 },
{ 90687, 10, -4 },
{ 6, 10, 0 },
{ 62788, 10, -4 },
{ 5, 10, 0 },
{ 53006, 10, -4 },
{ 84049, 10, -4 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 49916, 10, -4 },
{ 92709, 10, -4 },
{ 84049, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 40135, 10, -4 },
{ 101369, 10, -4 },
{ 92709, 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 },
{ 68927, 10, -4 },
{ 63004, 10, -4 },
{ 46866, 10, -4 },
{ 5279, 10, -3 },
{ 50826, 10, -4 },
{ 43923, 10, -4 },
{ 481, 10, -2 },
{ 56056, 10, -4 },
{ 50132, 10, -4 },
{ 92709, 10, -4 },
{ 78679, 10, -4 },
{ 29174, 10, -4 },
{ 36077, 10, -4 },
{ 36077, 10, -4 },
{ 29174, 10, -4 },
{ 41424, 10, -4 },
{ 3407, 10, -3 },
{ 38846, 10, -4 },
{ 106739, 10, -4 },
{ 92709, 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 {
{ 616, 10, -3 },
{ -384, 10, -3 },
{ -1384, 10, -3 },
{ -792, 10, -4 },
{ -16887, 10, -4 },
{ -75, 10, -3 },
{ -1693, 10, -3 },
{ -884, 10, -3 },
{ -884, 10, -3 },
{ 8761, 10, -4 },
{ -884, 10, -3 },
{ 1084, 10, -3 },
{ 1116, 10, -3 },
{ -179, 10, -4 },
{ -175, 10, -2 },
{ 20351, 10, -4 },
{ 616, 10, -3 },
{ 2116, 10, -3 },
{ -179, 10, -4 },
{ -175, 10, -2 },
{ 2243, 10, -3 },
{ 1116, 10, -3 },
{ 2616, 10, -3 },
{ 8481, 10, -4 },
{ -2616, 10, -3 },
{ 2116, 10, -3 },
{ -2616, 10, -3 },
{ -2234, 10, -3 },
{ 23, 10, -2 },
{ 4877, 10, -4 },
{ -22556, 10, -4 },
{ -19979, 10, -4 },
{ -2003, 10, -3 },
{ -22594, 10, -4 },
{ -12987, 10, -4 },
{ -4692, 10, -4 },
{ 926, 10, -3 },
{ 9624, 10, -4 },
{ 14957, 10, -4 },
{ 9977, 10, -4 },
{ 4644, 10, -4 },
{ 1941, 10, -4 },
{ 5926, 10, -4 },
{ -22869, 10, -4 },
{ 21214, 10, -4 },
{ 26547, 10, -4 },
{ -4, 10, -3 },
{ 2426, 10, -3 },
{ -23, 10, -2 },
{ -6285, 10, -4 },
{ -11394, 10, -4 },
{ -1538, 10, -3 },
{ 28494, 10, -4 },
{ 23719, 10, -4 },
{ 16365, 10, -4 },
{ 806, 10, -3 },
{ 3236, 10, -3 },
{ 11581, 10, -4 },
{ 1385, 10, -3 },
{ 5381, 10, -4 },
{ -32266, 10, -4 },
{ -28281, 10, -4 },
{ 2426, 10, -3 },
{ -1996, 10, -3 },
{ -2616, 10, -3 },
{ -3236, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
3,
13,
13,
17,
18,
22,
23
},
aid2 {
1,
28,
17,
18,
22,
23,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 522, 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 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 '00000371F07A00000000000000000000000000000001820000003000
00000000100000010000001C00100000000D8881100032C082C000008002244240008200002102
00088800006488082022C09191842008609000C8C8071080C00E80000000000000000000000000
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-butyl-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-butyl-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-butyl-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-butyl-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-butyl-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-butyl-5-[(E)-1-propylpent-1-enyl]-2,3,6,6a-te
trahydro-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/C26H39N/c1-4-7-14-21(13-6-3)24-20-22-15-12-19-26(
22,25(24)18-8-5-2)27-23-16-10-9-11-17-23/h9-11,14,16-17,22,27H,4-8,12-13,15,18
-20H2,1-3H3/b21-14+/t22-,26+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FPIRGXKPVCJMEC-HGTWAIQFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 81, 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 "365.308250248"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H39N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "365.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC1=C(CC2C1(CCC2)NC3=CC=CC=C3)C(=CCCC)CCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC1=C(C[C@@H]2[C@]1(CCC2)NC3=CC=CC=C3)/C(=C/CCC)/CCC"
},
{
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 "365.308250248"
}
},
count {
heavy-atom 27,
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
}
}
}