PC-Compounds ::= {
{
id {
id cid 24825437
},
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,
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
}
},
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,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
2,
12,
39,
3,
4,
7,
5,
6,
30,
8,
31,
32,
8,
33,
34,
9,
35,
36,
9,
11,
37,
38,
10,
13,
40,
41,
14,
15,
17,
18,
16,
42,
43,
19,
44,
20,
45,
21,
46,
47,
22,
23,
24,
48,
25,
49,
25,
50,
27,
51,
52,
26,
28,
53,
54,
55,
26,
56,
57,
58,
29,
59,
60,
61,
62,
63,
64,
65,
66
},
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,
double,
single,
single,
single,
single,
single,
double,
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,
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 30,
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 80388, 10, -4 },
{ 80388, 10, -4 },
{ 80388, 10, -4 },
{ 89851, 10, -4 },
{ 89851, 10, -4 },
{ 70878, 10, -4 },
{ 70878, 10, -4 },
{ 95687, 10, -4 },
{ 65, 10, -1 },
{ 55, 10, -1 },
{ 67788, 10, -4 },
{ 89049, 10, -4 },
{ 5, 10, 0 },
{ 74479, 10, -4 },
{ 58006, 10, -4 },
{ 4, 10, 0 },
{ 89049, 10, -4 },
{ 97709, 10, -4 },
{ 71389, 10, -4 },
{ 54916, 10, -4 },
{ 35, 10, -1 },
{ 97709, 10, -4 },
{ 80388, 10, -4 },
{ 106369, 10, -4 },
{ 61607, 10, -4 },
{ 106369, 10, -4 },
{ 25, 10, -1 },
{ 97709, 10, -4 },
{ 2, 10, 0 },
{ 80399, 10, -4 },
{ 95224, 10, -4 },
{ 8734, 10, -3 },
{ 8734, 10, -3 },
{ 95224, 10, -4 },
{ 65508, 10, -4 },
{ 734, 10, -2 },
{ 100295, 10, -4 },
{ 100295, 10, -4 },
{ 75019, 10, -4 },
{ 56077, 10, -4 },
{ 49174, 10, -4 },
{ 48923, 10, -4 },
{ 55826, 10, -4 },
{ 80544, 10, -4 },
{ 53858, 10, -4 },
{ 41077, 10, -4 },
{ 34174, 10, -4 },
{ 97709, 10, -4 },
{ 75537, 10, -4 },
{ 48852, 10, -4 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ 83488, 10, -4 },
{ 75019, 10, -4 },
{ 77288, 10, -4 },
{ 111739, 10, -4 },
{ 59691, 10, -4 },
{ 111739, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 103909, 10, -4 },
{ 97709, 10, -4 },
{ 91509, 10, -4 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 25369, 10, -4 }
},
y {
{ 549, 10, -3 },
{ -451, 10, -3 },
{ -1451, 10, -3 },
{ -1462, 10, -4 },
{ -17557, 10, -4 },
{ -176, 10, -2 },
{ -1419, 10, -4 },
{ -951, 10, -3 },
{ -951, 10, -3 },
{ -951, 10, -3 },
{ 8091, 10, -4 },
{ 1049, 10, -3 },
{ -1817, 10, -3 },
{ 15523, 10, -4 },
{ 1017, 10, -3 },
{ -1817, 10, -3 },
{ 2049, 10, -3 },
{ 549, 10, -3 },
{ 25033, 10, -4 },
{ 19681, 10, -4 },
{ -2683, 10, -3 },
{ 2549, 10, -3 },
{ 2549, 10, -3 },
{ 1049, 10, -3 },
{ 27112, 10, -4 },
{ 2049, 10, -3 },
{ -2683, 10, -3 },
{ 3549, 10, -3 },
{ -3549, 10, -3 },
{ -2301, 10, -3 },
{ 163, 10, -3 },
{ 4207, 10, -4 },
{ -23226, 10, -4 },
{ -20649, 10, -4 },
{ -207, 10, -2 },
{ -23264, 10, -4 },
{ -13657, 10, -4 },
{ -5362, 10, -4 },
{ 859, 10, -3 },
{ -3404, 10, -4 },
{ -7389, 10, -4 },
{ -24276, 10, -4 },
{ -2029, 10, -3 },
{ 14233, 10, -4 },
{ 5563, 10, -4 },
{ -12064, 10, -4 },
{ -16049, 10, -4 },
{ -71, 10, -3 },
{ 29641, 10, -4 },
{ 2097, 10, -3 },
{ -32936, 10, -4 },
{ -28951, 10, -4 },
{ 3086, 10, -3 },
{ 2859, 10, -3 },
{ 20121, 10, -4 },
{ 739, 10, -3 },
{ 33009, 10, -4 },
{ 2359, 10, -3 },
{ -20724, 10, -4 },
{ -2471, 10, -3 },
{ 3549, 10, -3 },
{ 4169, 10, -3 },
{ 3549, 10, -3 },
{ -3239, 10, -3 },
{ -4086, 10, -3 },
{ -3859, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
3,
11,
11,
12,
12,
14,
15,
17,
18,
19,
20,
22,
24
},
aid2 {
1,
30,
14,
15,
17,
18,
19,
20,
22,
24,
25,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 557, 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 '00000371F07A00000000000000000000000000000001820000003060
00000000100000014000001C00100000000D8881180032C082C000008002244240008200002102
00088800006488082022C09191842008609000C8C8071080C00E80000040001200000000008000
240000000009000000'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-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-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-(2,3-dimethylphenyl)-5-hexyl-4-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)-N-(2,3-dimeth
ylphenyl)-5-hexyl-4-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)-N-(2,3-dimethylphenyl)-5-hexyl-4-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)-N-(2,3-dimethylphenyl)-5-hexyl-4-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)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentale
n-3a-yl]-(2,3-dimethylphenyl)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/C28H37N/c1-4-5-6-8-16-24-20-25-17-12-19-28(25,27(
24)23-14-9-7-10-15-23)29-26-18-11-13-21(2)22(26)3/h7,9-11,13-15,18,25,29H,4-6,
8,12,16-17,19-20H2,1-3H3/t25-,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 "SUVVTAUKFUDGSY-NAKRPHOHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 8, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.292600184"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H37N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCC1=C(C2(CCCC2C1)NC3=CC=CC(=C3C)C)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 "CCCCCCC1=C([C@@]2(CCC[C@@H]2C1)NC3=CC=CC(=C3C)C)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 "387.292600184"
}
},
count {
heavy-atom 29,
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
}
}
}