PC-Compounds ::= {
{
id {
id cid 25086304
},
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
},
element {
cl,
o,
n,
n,
n,
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
27,
28,
28,
29,
29,
30,
31
},
aid2 {
30,
26,
15,
16,
45,
19,
20,
26,
17,
27,
28,
18,
27,
8,
10,
12,
32,
11,
13,
33,
10,
11,
14,
34,
35,
36,
37,
38,
14,
39,
15,
40,
41,
42,
43,
44,
17,
46,
47,
18,
26,
21,
48,
49,
22,
50,
51,
23,
52,
53,
24,
54,
55,
25,
56,
57,
25,
58,
59,
60,
61,
29,
30,
62,
31,
63,
31,
64
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 12,
bottom 10,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 13,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 10,
top 14,
bottom 11,
below 34,
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
},
conformers {
{
x {
{ 9468, 10, -3 },
{ 38402, 10, -4 },
{ 62809, 10, -4 },
{ 38402, 10, -4 },
{ 687, 10, -2 },
{ 59238, 10, -4 },
{ 69253, 10, -4 },
{ 63275, 10, -4 },
{ 64543, 10, -4 },
{ 5245, 10, -3 },
{ 54357, 10, -4 },
{ 82944, 10, -4 },
{ 66381, 10, -4 },
{ 78234, 10, -4 },
{ 59703, 10, -4 },
{ 56131, 10, -4 },
{ 59238, 10, -4 },
{ 53402, 10, -4 },
{ 44489, 10, -4 },
{ 28487, 10, -4 },
{ 43184, 10, -4 },
{ 20553, 10, -4 },
{ 3525, 10, -3 },
{ 19248, 10, -4 },
{ 25336, 10, -4 },
{ 43402, 10, -4 },
{ 687, 10, -2 },
{ 7736, 10, -3 },
{ 7736, 10, -3 },
{ 8602, 10, -3 },
{ 8602, 10, -3 },
{ 73256, 10, -4 },
{ 69468, 10, -4 },
{ 60539, 10, -4 },
{ 47345, 10, -4 },
{ 51133, 10, -4 },
{ 51468, 10, -4 },
{ 48915, 10, -4 },
{ 88792, 10, -4 },
{ 7185, 10, -3 },
{ 70207, 10, -4 },
{ 80293, 10, -4 },
{ 54234, 10, -4 },
{ 55877, 10, -4 },
{ 68876, 10, -4 },
{ 50662, 10, -4 },
{ 52305, 10, -4 },
{ 48263, 10, -4 },
{ 50217, 10, -4 },
{ 23568, 10, -4 },
{ 3086, 10, -3 },
{ 49331, 10, -4 },
{ 45556, 10, -4 },
{ 14406, 10, -4 },
{ 18181, 10, -4 },
{ 40169, 10, -4 },
{ 32878, 10, -4 },
{ 15474, 10, -4 },
{ 1352, 10, -3 },
{ 26145, 10, -4 },
{ 19608, 10, -4 },
{ 7736, 10, -3 },
{ 7736, 10, -3 },
{ 9139, 10, -3 }
},
y {
{ -1361, 10, -3 },
{ -1495, 10, -3 },
{ 1386, 10, -4 },
{ -3227, 10, -3 },
{ -1861, 10, -3 },
{ -31657, 10, -4 },
{ 41541, 10, -4 },
{ 27839, 10, -4 },
{ 50362, 10, -4 },
{ 52504, 10, -4 },
{ 32364, 10, -4 },
{ 47384, 10, -4 },
{ 18334, 10, -4 },
{ 56206, 10, -4 },
{ 10891, 10, -4 },
{ -6057, 10, -4 },
{ -15562, 10, -4 },
{ -2361, 10, -3 },
{ -40204, 10, -4 },
{ -30965, 10, -4 },
{ -50118, 10, -4 },
{ -37052, 10, -4 },
{ -56206, 10, -4 },
{ -46967, 10, -4 },
{ -549, 10, -2 },
{ -2361, 10, -3 },
{ -2861, 10, -3 },
{ -1361, 10, -3 },
{ -3361, 10, -3 },
{ -1861, 10, -3 },
{ -2861, 10, -3 },
{ 34043, 10, -4 },
{ 27543, 10, -4 },
{ 57861, 10, -4 },
{ 48986, 10, -4 },
{ 58563, 10, -4 },
{ 26878, 10, -4 },
{ 35335, 10, -4 },
{ 45325, 10, -4 },
{ 21254, 10, -4 },
{ 13455, 10, -4 },
{ 62054, 10, -4 },
{ 7971, 10, -4 },
{ 1577, 10, -3 },
{ 107, 10, -4 },
{ -8977, 10, -4 },
{ -1178, 10, -4 },
{ -35285, 10, -4 },
{ -42576, 10, -4 },
{ -27191, 10, -4 },
{ -25237, 10, -4 },
{ -49309, 10, -4 },
{ -55846, 10, -4 },
{ -37862, 10, -4 },
{ -31324, 10, -4 },
{ -5998, 10, -3 },
{ -61934, 10, -4 },
{ -51886, 10, -4 },
{ -44594, 10, -4 },
{ -61047, 10, -4 },
{ -57273, 10, -4 },
{ -741, 10, -3 },
{ -3981, 10, -3 },
{ -3171, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
5,
6,
6,
7,
8,
9,
17,
27,
28,
29,
30
},
aid2 {
17,
27,
28,
18,
27,
32,
13,
34,
18,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 649, 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 3
},
{
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 '00000371F07BA0000400000000000000000000000001E20400002C40
0000000016005801E000001E02100000000D0AC197243DB09FCC1800A8013777740082802D3717
A009D8A1B876D88868FAC1DBB1D42188689602C8C9671480C00E80000000000000000000000000
000001000008000000'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 "azocan-1-yl-[3-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl
]ethylamino]methyl]-6-chloro-imidazo[1,2-a]pyridin-2-yl]methanone"
},
{
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 "1-azocanyl-[3-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]
ethylamino]methyl]-6-chloro-2-imidazo[1,2-a]pyridinyl]methanone"
},
{
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 "azocan-1-yl-[3-[[2-[(1S,2S,4S)-2-bicy
clo[2.2.1]hept-5-enyl]ethylamino]methyl]-6-chloroimidazo[1,2-a]pyridin-2-yl]me
thanone"
},
{
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 "azocan-1-yl-[3-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl
]ethylamino]methyl]-6-chloroimidazo[1,2-a]pyridin-2-yl]methanone"
},
{
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 "azocan-1-yl-[3-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl
]ethylamino]methyl]-6-chloranyl-imidazo[1,2-a]pyridin-2-yl]methanone"
},
{
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 "azocan-1-yl-[3-[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl
]ethylamino]methyl]-6-chloro-imidazo[1,2-a]pyridin-2-yl]methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H33ClN4O/c26-21-8-9-23-28-24(25(31)29-12-4-2-1
-3-5-13-29)22(30(23)17-21)16-27-11-10-20-15-18-6-7-19(20)14-18/h6-9,17-20,27H,
1-5,10-16H2/t18-,19+,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AMLGHOZZKQRBSX-HSALFYBXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 55, 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 "440.2342894"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H33ClN4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCCN(CCC1)C(=O)C2=C(N3C=C(C=CC3=N2)Cl)CNCCC4CC5CC4C=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCCN(CCC1)C(=O)C2=C(N3C=C(C=CC3=N2)Cl)CNCC[C@@H]4C[C@H]5
C[C@@H]4C=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 { 496, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "440.2342894"
}
},
count {
heavy-atom 31,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}