PC-Compounds ::= {
{
id {
id cid 24825434
},
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
},
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
}
},
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,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
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,
13,
14,
15,
16,
17,
18,
19,
38,
20,
39,
21,
40,
22,
41,
24,
42,
25,
43,
23,
44,
23,
45,
26,
46,
26,
47,
48,
27,
49,
27,
50,
51,
52
},
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
}
},
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
},
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 },
{ 59479, 10, -4 },
{ 43006, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 82709, 10, -4 },
{ 74049, 10, -4 },
{ 56389, 10, -4 },
{ 39916, 10, -4 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 46607, 10, -4 },
{ 91369, 10, -4 },
{ 82709, 10, -4 },
{ 2, 10, 0 },
{ 91369, 10, -4 },
{ 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 },
{ 65544, 10, -4 },
{ 38858, 10, -4 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 82709, 10, -4 },
{ 68679, 10, -4 },
{ 60537, 10, -4 },
{ 33852, 10, -4 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 44691, 10, -4 },
{ 96738, 10, -4 },
{ 82709, 10, -4 },
{ 138, 10, -2 },
{ 96738, 10, -4 }
},
y {
{ 1019, 10, -4 },
{ -8981, 10, -4 },
{ -18981, 10, -4 },
{ -5933, 10, -4 },
{ -22028, 10, -4 },
{ -22071, 10, -4 },
{ -13981, 10, -4 },
{ -5891, 10, -4 },
{ -13981, 10, -4 },
{ 362, 10, -3 },
{ -13981, 10, -4 },
{ 6019, 10, -4 },
{ 11051, 10, -4 },
{ 5699, 10, -4 },
{ -5321, 10, -4 },
{ -22641, 10, -4 },
{ 1019, 10, -4 },
{ 16019, 10, -4 },
{ 20562, 10, -4 },
{ 1521, 10, -3 },
{ -5321, 10, -4 },
{ -22641, 10, -4 },
{ 22641, 10, -4 },
{ 6019, 10, -4 },
{ 21019, 10, -4 },
{ -13981, 10, -4 },
{ 16019, 10, -4 },
{ -27481, 10, -4 },
{ -2841, 10, -4 },
{ -264, 10, -4 },
{ -27697, 10, -4 },
{ -2512, 10, -3 },
{ -25171, 10, -4 },
{ -27735, 10, -4 },
{ -18128, 10, -4 },
{ -9834, 10, -4 },
{ 4119, 10, -4 },
{ 9762, 10, -4 },
{ 1092, 10, -4 },
{ 49, 10, -4 },
{ -2801, 10, -3 },
{ -5181, 10, -4 },
{ 19119, 10, -4 },
{ 25169, 10, -4 },
{ 16499, 10, -4 },
{ 49, 10, -4 },
{ -2801, 10, -3 },
{ 28538, 10, -4 },
{ 2919, 10, -4 },
{ 27219, 10, -4 },
{ -13981, 10, -4 },
{ 19119, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
3,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
24,
25
},
aid2 {
1,
28,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
24,
25,
23,
23,
26,
26,
27,
27
}
}
}
}
}
},
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 { 53, 10, 1 }
},
{
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 4
},
{
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
C0000000100000015000001C00100000000D8881180030C082C000008002244240008200002102
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)-N,4,5-triphenyl-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)-N,4,5-triphenyl-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)-N,4,5-triphen
yl-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)-N,4,5-triphenyl-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)-N,4,5-triphenyl-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)-4,5-diphenyl-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/C26H25N/c1-4-11-20(12-5-1)24-19-22-15-10-18-26(22
,27-23-16-8-3-9-17-23)25(24)21-13-6-2-7-14-21/h1-9,11-14,16-17,22,27H,10,15,18
-19H2/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 "CJJHTYXGIYNACX-GJZUVCINSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 59, 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 "351.198699802"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H25N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "351.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2CC(=C(C2(C1)NC3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C[C@@H]2CC(=C([C@@]2(C1)NC3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C
C=C5"
},
{
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 "351.198699802"
}
},
count {
heavy-atom 27,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}