PC-Compounds ::= {
{
id {
id cid 24825429
},
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,
67,
68,
69,
70,
71,
72
},
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,
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,
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,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
2,
13,
41,
3,
4,
7,
5,
6,
32,
8,
33,
34,
8,
35,
36,
9,
37,
38,
9,
11,
39,
40,
10,
12,
14,
42,
16,
17,
15,
43,
44,
18,
19,
45,
46,
47,
20,
48,
49,
21,
50,
22,
51,
25,
52,
26,
53,
23,
54,
55,
24,
56,
24,
57,
28,
58,
59,
60,
27,
61,
27,
62,
63,
29,
64,
65,
30,
66,
67,
31,
68,
69,
70,
71,
72
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 1,
top 4,
bottom 3,
below 7,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 6,
bottom 5,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 12,
bottom 14,
below 42,
parity any,
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 105388, 10, -4 },
{ 105388, 10, -4 },
{ 105388, 10, -4 },
{ 114851, 10, -4 },
{ 114851, 10, -4 },
{ 95878, 10, -4 },
{ 95878, 10, -4 },
{ 120687, 10, -4 },
{ 9, 10, 0 },
{ 8, 10, 0 },
{ 92788, 10, -4 },
{ 75, 10, -1 },
{ 114049, 10, -4 },
{ 75, 10, -1 },
{ 65, 10, -1 },
{ 99479, 10, -4 },
{ 83006, 10, -4 },
{ 114049, 10, -4 },
{ 122709, 10, -4 },
{ 6, 10, 0 },
{ 96389, 10, -4 },
{ 79916, 10, -4 },
{ 5, 10, 0 },
{ 86607, 10, -4 },
{ 122709, 10, -4 },
{ 131369, 10, -4 },
{ 131369, 10, -4 },
{ 45, 10, -1 },
{ 35, 10, -1 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 105399, 10, -4 },
{ 120224, 10, -4 },
{ 11234, 10, -3 },
{ 11234, 10, -3 },
{ 120224, 10, -4 },
{ 90508, 10, -4 },
{ 984, 10, -2 },
{ 125295, 10, -4 },
{ 125295, 10, -4 },
{ 100019, 10, -4 },
{ 831, 10, -2 },
{ 73923, 10, -4 },
{ 80826, 10, -4 },
{ 80369, 10, -4 },
{ 719, 10, -2 },
{ 69631, 10, -4 },
{ 66077, 10, -4 },
{ 59174, 10, -4 },
{ 105544, 10, -4 },
{ 78858, 10, -4 },
{ 108679, 10, -4 },
{ 122709, 10, -4 },
{ 58923, 10, -4 },
{ 65826, 10, -4 },
{ 100537, 10, -4 },
{ 73852, 10, -4 },
{ 51077, 10, -4 },
{ 44174, 10, -4 },
{ 84691, 10, -4 },
{ 122709, 10, -4 },
{ 136739, 10, -4 },
{ 136739, 10, -4 },
{ 43923, 10, -4 },
{ 50826, 10, -4 },
{ 36077, 10, -4 },
{ 29174, 10, -4 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 1401, 10, -3 },
{ 401, 10, -3 },
{ -599, 10, -3 },
{ 7057, 10, -4 },
{ -9038, 10, -4 },
{ -9081, 10, -4 },
{ 71, 10, -2 },
{ -99, 10, -3 },
{ -99, 10, -3 },
{ -99, 10, -3 },
{ 1661, 10, -3 },
{ -9651, 10, -4 },
{ 1901, 10, -3 },
{ 767, 10, -3 },
{ -9651, 10, -4 },
{ 24042, 10, -4 },
{ 18689, 10, -4 },
{ 2901, 10, -3 },
{ 1401, 10, -3 },
{ -18311, 10, -4 },
{ 33552, 10, -4 },
{ 282, 10, -2 },
{ -18311, 10, -4 },
{ 35631, 10, -4 },
{ 3401, 10, -3 },
{ 1901, 10, -3 },
{ 2901, 10, -3 },
{ -26971, 10, -4 },
{ -26971, 10, -4 },
{ -35631, 10, -4 },
{ -35631, 10, -4 },
{ -1449, 10, -3 },
{ 10149, 10, -4 },
{ 12726, 10, -4 },
{ -14707, 10, -4 },
{ -1213, 10, -3 },
{ -12181, 10, -4 },
{ -14745, 10, -4 },
{ -5138, 10, -4 },
{ 3157, 10, -4 },
{ 1711, 10, -3 },
{ 4379, 10, -4 },
{ -15756, 10, -4 },
{ -11771, 10, -4 },
{ 1077, 10, -3 },
{ 13039, 10, -4 },
{ 457, 10, -3 },
{ -3545, 10, -4 },
{ -753, 10, -3 },
{ 22753, 10, -4 },
{ 14082, 10, -4 },
{ 3211, 10, -3 },
{ 781, 10, -3 },
{ -24417, 10, -4 },
{ -20431, 10, -4 },
{ 3816, 10, -3 },
{ 29489, 10, -4 },
{ -12205, 10, -4 },
{ -1619, 10, -3 },
{ 41528, 10, -4 },
{ 4021, 10, -3 },
{ 1591, 10, -3 },
{ 3211, 10, -3 },
{ -33077, 10, -4 },
{ -29092, 10, -4 },
{ -20865, 10, -4 },
{ -24851, 10, -4 },
{ -41737, 10, -4 },
{ -37752, 10, -4 },
{ -29431, 10, -4 },
{ -35631, 10, -4 },
{ -41831, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
3,
10,
11,
11,
13,
13,
16,
17,
18,
19,
21,
22,
25,
26
},
aid2 {
1,
32,
14,
16,
17,
18,
19,
21,
22,
25,
26,
24,
24,
27,
27
}
}
}
}
}
},
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 { 565, 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 11
},
{
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 '00000371F07A00000000000000000000000000000001820000003060
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-(1-methylnonyl)-N,4-diphenyl-2,3,6,6a-tetrahyd
ro-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-decan-2-yl-N,4-diphenyl-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)-5-decan-2-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-decan-2-yl-N,4-diphenyl-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)-5-decan-2-yl-N,4-diphenyl-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)-5-(1-methylnonyl)-4-phenyl-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/C30H41N/c1-3-4-5-6-7-10-16-24(2)28-23-26-19-15-22
-30(26,31-27-20-13-9-14-21-27)29(28)25-17-11-8-12-18-25/h8-9,11-14,17-18,20-21
,24,26,31H,3-7,10,15-16,19,22-23H2,1-2H3/t24?,26-,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YDRMRYPPHSNJNC-RVNDPTKZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 92, 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 "415.323900312"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H41N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "415.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCC(C)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 "CCCCCCCCC(C)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 "415.323900312"
}
},
count {
heavy-atom 31,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}