PC-Compounds ::= {
{
id {
id cid 456201
},
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,
cl,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
32,
32,
33,
33,
35,
36,
36,
36
},
aid2 {
22,
34,
11,
12,
11,
13,
16,
24,
25,
17,
18,
21,
19,
20,
25,
14,
28,
29,
29,
35,
14,
15,
13,
16,
37,
38,
39,
40,
41,
22,
23,
42,
43,
19,
44,
45,
20,
46,
47,
48,
49,
50,
51,
26,
27,
32,
33,
52,
30,
31,
36,
30,
53,
31,
54,
35,
55,
56,
57,
58,
34,
59,
34,
60,
61,
62,
63,
64
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 4,
bottom 14,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 16,
bottom 13,
below 37,
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 {
{ 34403, 10, -4 },
{ 51724, 10, -4 },
{ 61724, 10, -4 },
{ 48633, 10, -4 },
{ 76403, 10, -4 },
{ 150409, 10, -4 },
{ 114446, 10, -4 },
{ 133467, 10, -4 },
{ 34782, 10, -4 },
{ 2, 10, 0 },
{ 51724, 10, -4 },
{ 64814, 10, -4 },
{ 56724, 10, -4 },
{ 42213, 10, -4 },
{ 51724, 10, -4 },
{ 74324, 10, -4 },
{ 121877, 10, -4 },
{ 116525, 10, -4 },
{ 131388, 10, -4 },
{ 126035, 10, -4 },
{ 104935, 10, -4 },
{ 43063, 10, -4 },
{ 60384, 10, -4 },
{ 85914, 10, -4 },
{ 142977, 10, -4 },
{ 102856, 10, -4 },
{ 97504, 10, -4 },
{ 35827, 10, -4 },
{ 25, 10, -1 },
{ 93345, 10, -4 },
{ 87993, 10, -4 },
{ 43063, 10, -4 },
{ 60384, 10, -4 },
{ 51724, 10, -4 },
{ 26691, 10, -4 },
{ 145056, 10, -4 },
{ 69198, 10, -4 },
{ 60872, 10, -4 },
{ 52575, 10, -4 },
{ 37327, 10, -4 },
{ 45124, 10, -4 },
{ 75187, 10, -4 },
{ 8052, 10, -3 },
{ 116991, 10, -4 },
{ 124788, 10, -4 },
{ 115662, 10, -4 },
{ 110328, 10, -4 },
{ 13225, 10, -3 },
{ 137584, 10, -4 },
{ 130921, 10, -4 },
{ 123125, 10, -4 },
{ 65753, 10, -4 },
{ 107463, 10, -4 },
{ 98793, 10, -4 },
{ 41196, 10, -4 },
{ 22478, 10, -4 },
{ 92056, 10, -4 },
{ 83386, 10, -4 },
{ 37694, 10, -4 },
{ 65753, 10, -4 },
{ 25402, 10, -4 },
{ 151121, 10, -4 },
{ 146345, 10, -4 },
{ 138992, 10, -4 }
},
y {
{ -16897, 10, -4 },
{ -46897, 10, -4 },
{ -6897, 10, -4 },
{ 2613, 10, -4 },
{ 15485, 10, -4 },
{ 30425, 10, -4 },
{ 27846, 10, -4 },
{ 34026, 10, -4 },
{ -3296, 10, -4 },
{ 3285, 10, -4 },
{ -6897, 10, -4 },
{ 2613, 10, -4 },
{ 8491, 10, -4 },
{ -9988, 10, -4 },
{ -16897, 10, -4 },
{ 5703, 10, -4 },
{ 21154, 10, -4 },
{ 37627, 10, -4 },
{ 24244, 10, -4 },
{ 40717, 10, -4 },
{ 24755, 10, -4 },
{ -21897, 10, -4 },
{ -21897, 10, -4 },
{ 18575, 10, -4 },
{ 37116, 10, -4 },
{ 14974, 10, -4 },
{ 31447, 10, -4 },
{ 6649, 10, -4 },
{ -5375, 10, -4 },
{ 11884, 10, -4 },
{ 28356, 10, -4 },
{ -31897, 10, -4 },
{ -31897, 10, -4 },
{ -36897, 10, -4 },
{ 10716, 10, -4 },
{ 46897, 10, -4 },
{ -1771, 10, -4 },
{ 13098, 10, -4 },
{ 13098, 10, -4 },
{ -13805, 10, -4 },
{ -15462, 10, -4 },
{ -436, 10, -4 },
{ 5487, 10, -4 },
{ 17337, 10, -4 },
{ 1568, 10, -3 },
{ 43767, 10, -4 },
{ 37843, 10, -4 },
{ 18105, 10, -4 },
{ 24028, 10, -4 },
{ 44534, 10, -4 },
{ 46191, 10, -4 },
{ -18797, 10, -4 },
{ 10825, 10, -4 },
{ 37511, 10, -4 },
{ 9749, 10, -4 },
{ -11039, 10, -4 },
{ 5819, 10, -4 },
{ 32505, 10, -4 },
{ -34997, 10, -4 },
{ -34997, 10, -4 },
{ 16781, 10, -4 },
{ 45608, 10, -4 },
{ 52962, 10, -4 },
{ 48186, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
12,
15,
15,
21,
21,
22,
23,
24,
24,
26,
27,
28,
32,
33
},
aid2 {
28,
29,
29,
35,
14,
16,
22,
23,
26,
27,
32,
33,
30,
31,
30,
31,
35,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 735, 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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
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 "2021.10.14"
},
value binary '00000371E07BB8000600000000000000000000000001624000003C60
8000000000000001D000001E02000000000C1EE19A263FDE970C1400A8023577740082882D3137
A009C8001E7E889F6E22C5BB9BB73828EDC613DEE827B0C0A00E04400000008100000880000001
020000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylm
ethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1-imidazolylme
thyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]ethanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(
imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylm
ethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylm
ethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylm
ethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazino]ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-
5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)2
8/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XMAYWYJOQHXEEK-OZXSUGGESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "530.1487608"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H28Cl2N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "531.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C
=C(C=C5)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4
)C5=C(C=C(C=C5)Cl)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 691, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "530.1487608"
}
},
count {
heavy-atom 36,
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
}
}
}