PC-Compounds ::= {
{
id {
id cid 55652
},
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
},
element {
cl,
cl,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27
},
aid2 {
26,
28,
7,
17,
21,
8,
15,
16,
10,
20,
21,
9,
11,
13,
9,
10,
29,
30,
31,
12,
32,
12,
33,
34,
35,
36,
14,
37,
38,
17,
39,
40,
18,
41,
42,
19,
43,
44,
45,
46,
19,
47,
48,
49,
50,
51,
52,
53,
22,
23,
54,
55,
24,
25,
26,
56,
27,
57,
28,
28,
58
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 11,
bottom 9,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 9,
bottom 10,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 12,
bottom 8,
below 32,
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
},
conformers {
{
x {
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 90878, 10, -4 },
{ 55, 10, -1 },
{ 65, 10, -1 },
{ 55, 10, -1 },
{ 85, 10, -1 },
{ 7, 10, 0 },
{ 8, 10, 0 },
{ 65, 10, -1 },
{ 8, 10, 0 },
{ 7, 10, 0 },
{ 90878, 10, -4 },
{ 100388, 10, -4 },
{ 55055, 10, -4 },
{ 69067, 10, -4 },
{ 100388, 10, -4 },
{ 52976, 10, -4 },
{ 61636, 10, -4 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 731, 10, -2 },
{ 78923, 10, -4 },
{ 85826, 10, -4 },
{ 619, 10, -2 },
{ 85826, 10, -4 },
{ 78923, 10, -4 },
{ 71077, 10, -4 },
{ 64174, 10, -4 },
{ 934, 10, -2 },
{ 85508, 10, -4 },
{ 106554, 10, -4 },
{ 101677, 10, -4 },
{ 55055, 10, -4 },
{ 48889, 10, -4 },
{ 72712, 10, -4 },
{ 74437, 10, -4 },
{ 101677, 10, -4 },
{ 106554, 10, -4 },
{ 47079, 10, -4 },
{ 50454, 10, -4 },
{ 57992, 10, -4 },
{ 66243, 10, -4 },
{ 44631, 10, -4 },
{ 469, 10, -2 },
{ 55369, 10, -4 },
{ 34174, 10, -4 },
{ 41077, 10, -4 },
{ 462, 10, -2 },
{ 219, 10, -2 },
{ 138, 10, -2 }
},
y {
{ 38224, 10, -4 },
{ 38224, 10, -4 },
{ -13167, 10, -4 },
{ 12244, 10, -4 },
{ -22398, 10, -4 },
{ -5077, 10, -4 },
{ -5077, 10, -4 },
{ -13737, 10, -4 },
{ -13737, 10, -4 },
{ -5077, 10, -4 },
{ 3583, 10, -4 },
{ 3583, 10, -4 },
{ 3013, 10, -4 },
{ -77, 10, -4 },
{ -23443, 10, -4 },
{ -31533, 10, -4 },
{ -10077, 10, -4 },
{ -33224, 10, -4 },
{ -38224, 10, -4 },
{ -13737, 10, -4 },
{ 3583, 10, -4 },
{ 3583, 10, -4 },
{ 12244, 10, -4 },
{ 20904, 10, -4 },
{ 12244, 10, -4 },
{ 29564, 10, -4 },
{ 20904, 10, -4 },
{ 29564, 10, -4 },
{ -19107, 10, -4 },
{ -19843, 10, -4 },
{ -15858, 10, -4 },
{ 292, 10, -4 },
{ 5704, 10, -4 },
{ 9689, 10, -4 },
{ 9689, 10, -4 },
{ 5704, 10, -4 },
{ 8677, 10, -4 },
{ 6113, 10, -4 },
{ -725, 10, -4 },
{ 5988, 10, -4 },
{ -17243, 10, -4 },
{ -22795, 10, -4 },
{ -36549, 10, -4 },
{ -28433, 10, -4 },
{ -16142, 10, -4 },
{ -9429, 10, -4 },
{ -31308, 10, -4 },
{ -38888, 10, -4 },
{ -4324, 10, -3 },
{ -42373, 10, -4 },
{ -10637, 10, -4 },
{ -19107, 10, -4 },
{ -16837, 10, -4 },
{ 1463, 10, -4 },
{ -2523, 10, -4 },
{ 20904, 10, -4 },
{ 6874, 10, -4 },
{ 20904, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
10,
23,
23,
24,
25,
26,
27
},
aid2 {
3,
5,
6,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 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 "2021.10.14"
},
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 "2021.10.14"
},
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 4
},
{
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 '00000371E07B30000600000000000000000000000001624000003060
00000000000000010000001E02000000000C6EE198263200830004008802215210000200002005
00088A41080288086032819711962000268600888807B8D8A38E0400002000000004188000C400
000048000000000000'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 "2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin
-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide"
},
{
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 "2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-(1-pyrroli
dinyl)-1-oxaspiro[4.5]decan-8-yl]acetamide"
},
{
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 "2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide"
},
{
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 "2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin
-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide"
},
{
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 "2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin
-1-yl-1-oxaspiro[4.5]decan-8-yl]ethanamide"
},
{
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 "2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin
o-1-oxaspiro[4.5]decan-8-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)1
3-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,1
4-15H2,1H3/t19-,20-,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NYKCGQQJNVPOLU-ONTIZHBOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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 "424.1684336"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H30Cl2N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "425.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)CC4=CC(=C(C=C4)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 "CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC(=C(C=C
4)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 { 328, 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 "424.1684336"
}
},
count {
heavy-atom 28,
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
}
}
}