PC-Compounds ::= {
{
id {
id cid 24825436
},
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
},
element {
cl,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
26,
28,
28,
28
},
aid2 {
27,
3,
13,
38,
4,
5,
8,
6,
7,
29,
9,
30,
31,
9,
32,
33,
10,
34,
35,
10,
12,
36,
37,
11,
14,
39,
40,
15,
16,
18,
19,
17,
41,
42,
21,
43,
22,
44,
20,
45,
46,
24,
47,
25,
48,
26,
49,
50,
23,
51,
23,
52,
53,
27,
54,
27,
55,
28,
56,
57,
58,
59,
60
},
order {
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 2,
top 5,
bottom 4,
below 8,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 7,
bottom 6,
below 29,
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
},
conformers {
{
x {
{ 115029, 10, -4 },
{ 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 },
{ 97709, 10, -4 },
{ 89049, 10, -4 },
{ 35, 10, -1 },
{ 71389, 10, -4 },
{ 54916, 10, -4 },
{ 61607, 10, -4 },
{ 106369, 10, -4 },
{ 97709, 10, -4 },
{ 25, 10, -1 },
{ 106369, 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 },
{ 83679, 10, -4 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ 75537, 10, -4 },
{ 48852, 10, -4 },
{ 59691, 10, -4 },
{ 111739, 10, -4 },
{ 97709, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 25369, 10, -4 }
},
y {
{ 29679, 10, -4 },
{ 9679, 10, -4 },
{ -321, 10, -4 },
{ -10321, 10, -4 },
{ 2727, 10, -4 },
{ -13368, 10, -4 },
{ -13411, 10, -4 },
{ 277, 10, -3 },
{ -5321, 10, -4 },
{ -5321, 10, -4 },
{ -5321, 10, -4 },
{ 1228, 10, -3 },
{ 14679, 10, -4 },
{ -13981, 10, -4 },
{ 19712, 10, -4 },
{ 14359, 10, -4 },
{ -13981, 10, -4 },
{ 9679, 10, -4 },
{ 24679, 10, -4 },
{ -22641, 10, -4 },
{ 29222, 10, -4 },
{ 2387, 10, -3 },
{ 31301, 10, -4 },
{ 14679, 10, -4 },
{ 29679, 10, -4 },
{ -22641, 10, -4 },
{ 24679, 10, -4 },
{ -31301, 10, -4 },
{ -1882, 10, -3 },
{ 5819, 10, -4 },
{ 8396, 10, -4 },
{ -19037, 10, -4 },
{ -1646, 10, -3 },
{ -16511, 10, -4 },
{ -19075, 10, -4 },
{ -9468, 10, -4 },
{ -1173, 10, -4 },
{ 12779, 10, -4 },
{ 785, 10, -4 },
{ -32, 10, -2 },
{ -20087, 10, -4 },
{ -16101, 10, -4 },
{ 18423, 10, -4 },
{ 9752, 10, -4 },
{ -7875, 10, -4 },
{ -1186, 10, -3 },
{ 3479, 10, -4 },
{ 27779, 10, -4 },
{ -28747, 10, -4 },
{ -24762, 10, -4 },
{ 3383, 10, -3 },
{ 25159, 10, -4 },
{ 37198, 10, -4 },
{ 11579, 10, -4 },
{ 35879, 10, -4 },
{ -16535, 10, -4 },
{ -2052, 10, -3 },
{ -28201, 10, -4 },
{ -36671, 10, -4 },
{ -34401, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
12,
12,
13,
13,
15,
16,
18,
19,
21,
22,
24,
25
},
aid2 {
2,
29,
15,
16,
18,
19,
21,
22,
24,
25,
23,
23,
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 { 527, 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 '00000371F07A00000400000000000000000000000001820000003060
00000000100000014000001C02100000000D8A81182032C082C000008002244240008200002107
00088800006688082022C19391842008609000C8C8071080C00E80004000000000000000800000
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-chlorophenyl)-5-hexyl-4-phenyl-2,3,6,6a-tet
rahydro-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-chlorophenyl)-5-hexyl-4-phenyl-2,3,6,6a-tet
rahydro-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-chloroph
enyl)-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-(4-chlorophenyl)-5-hexyl-4-phenyl-2,3,6,6a-tet
rahydro-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-chlorophenyl)-5-hexyl-4-phenyl-2,3,6,6a-tet
rahydro-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]-(4-chlorophenyl)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/C26H32ClN/c1-2-3-4-6-12-21-19-22-13-9-18-26(22,25
(21)20-10-7-5-8-11-20)28-24-16-14-23(27)15-17-24/h5,7-8,10-11,14-17,22,28H,2-4
,6,9,12-13,18-19H2,1H3/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 "REQNZUVCTVFEAK-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 { 79, 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 "393.2223277"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H32ClN"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "394.0"
},
{
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=C(C=C3)Cl)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=C(C=C3)Cl)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 "393.2223277"
}
},
count {
heavy-atom 28,
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
}
}
}