PC-Compounds ::= {
{
id {
id cid 24825426
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
2,
12,
37,
3,
4,
8,
5,
6,
28,
7,
29,
30,
7,
31,
32,
9,
33,
34,
35,
36,
9,
10,
11,
14,
15,
13,
16,
17,
18,
19,
38,
39,
21,
40,
22,
41,
20,
42,
24,
43,
25,
44,
45,
46,
47,
27,
48,
49,
23,
50,
23,
51,
52,
26,
53,
26,
54,
55,
56,
57,
58
},
order {
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,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 1,
top 4,
bottom 3,
below 8,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 6,
bottom 5,
below 28,
parity counterclockwise,
type tetrahedral
},
planar {
left 11,
ltop 9,
lbottom 13,
right 16,
rtop 42,
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
},
conformers {
{
x {
{ 65388, 10, -4 },
{ 65388, 10, -4 },
{ 65388, 10, -4 },
{ 74851, 10, -4 },
{ 74851, 10, -4 },
{ 55878, 10, -4 },
{ 80687, 10, -4 },
{ 55878, 10, -4 },
{ 5, 10, 0 },
{ 52788, 10, -4 },
{ 4, 10, 0 },
{ 74049, 10, -4 },
{ 35, 10, -1 },
{ 59479, 10, -4 },
{ 43006, 10, -4 },
{ 35, 10, -1 },
{ 82709, 10, -4 },
{ 74049, 10, -4 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 56389, 10, -4 },
{ 39916, 10, -4 },
{ 46607, 10, -4 },
{ 91369, 10, -4 },
{ 82709, 10, -4 },
{ 91369, 10, -4 },
{ 2, 10, 0 },
{ 654, 10, -2 },
{ 80224, 10, -4 },
{ 7234, 10, -3 },
{ 7234, 10, -3 },
{ 80224, 10, -4 },
{ 50508, 10, -4 },
{ 584, 10, -2 },
{ 85295, 10, -4 },
{ 85295, 10, -4 },
{ 60019, 10, -4 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 65544, 10, -4 },
{ 38858, 10, -4 },
{ 381, 10, -2 },
{ 82709, 10, -4 },
{ 68679, 10, -4 },
{ 25, 10, -1 },
{ 188, 10, -2 },
{ 25, 10, -1 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 60537, 10, -4 },
{ 33852, 10, -4 },
{ 44691, 10, -4 },
{ 96738, 10, -4 },
{ 82709, 10, -4 },
{ 96738, 10, -4 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 25369, 10, -4 }
},
y {
{ 5349, 10, -4 },
{ -4651, 10, -4 },
{ -14651, 10, -4 },
{ -1603, 10, -4 },
{ -17698, 10, -4 },
{ -17741, 10, -4 },
{ -9651, 10, -4 },
{ -1561, 10, -4 },
{ -9651, 10, -4 },
{ 795, 10, -3 },
{ -9651, 10, -4 },
{ 10349, 10, -4 },
{ -99, 10, -3 },
{ 15381, 10, -4 },
{ 10029, 10, -4 },
{ -18311, 10, -4 },
{ 5349, 10, -4 },
{ 20349, 10, -4 },
{ -99, 10, -3 },
{ -18311, 10, -4 },
{ 24892, 10, -4 },
{ 1954, 10, -3 },
{ 26971, 10, -4 },
{ 10349, 10, -4 },
{ 25349, 10, -4 },
{ 20349, 10, -4 },
{ -26971, 10, -4 },
{ -23151, 10, -4 },
{ 1489, 10, -4 },
{ 4066, 10, -4 },
{ -23367, 10, -4 },
{ -2079, 10, -3 },
{ -20841, 10, -4 },
{ -23405, 10, -4 },
{ -13798, 10, -4 },
{ -5503, 10, -4 },
{ 8449, 10, -4 },
{ 113, 10, -3 },
{ 5115, 10, -4 },
{ 14092, 10, -4 },
{ 5422, 10, -4 },
{ -2368, 10, -3 },
{ -851, 10, -4 },
{ 23449, 10, -4 },
{ 521, 10, -3 },
{ -99, 10, -3 },
{ -719, 10, -3 },
{ -12205, 10, -4 },
{ -1619, 10, -3 },
{ 295, 10, -2 },
{ 20829, 10, -4 },
{ 32868, 10, -4 },
{ 7249, 10, -4 },
{ 31549, 10, -4 },
{ 23449, 10, -4 },
{ -23871, 10, -4 },
{ -3234, 10, -3 },
{ -30071, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
3,
10,
10,
12,
12,
14,
15,
17,
18,
21,
22,
24,
25
},
aid2 {
1,
28,
14,
15,
17,
18,
21,
22,
24,
25,
23,
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 { 559, 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 6
},
{
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 '00000371E07A00000000000000000000000000000001820000003060
00000000100000014000001C00100000000D8881180032C082C000008002244240008200002102
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)-5-[(E)-1-ethylbut-1-enyl]-N,4-diphenyl-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)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetr
ahydro-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)-5-[(E)-hex-3-
en-3-yl]-N,4-diphenyl-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)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetr
ahydro-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)-5-[(E)-hex-3-en-3-yl]-N,4-diphenyl-2,3,6,6a-tetr
ahydro-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)-5-[(E)-1-ethylbut-1-enyl]-4-phenyl-2,3,6,6a-tet
rahydro-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/C26H31N/c1-3-12-20(4-2)24-19-22-15-11-18-26(22,27
-23-16-9-6-10-17-23)25(24)21-13-7-5-8-14-21/h5-10,12-14,16-17,22,27H,3-4,11,15
,18-19H2,1-2H3/b20-12+/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 "RGQUUOPHRNPGLR-MHCWBMQKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 68, 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 "357.245649993"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H31N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "357.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC=C(CC)C1=C(C2(CCCC2C1)NC3=CC=CC=C3)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC/C=C(\CC)/C1=C([C@@]2(CCC[C@@H]2C1)NC3=CC=CC=C3)C4=CC=CC
=C4"
},
{
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 "357.245649993"
}
},
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
}
}
}