PC-Compounds ::= {
{
id {
id cid 130380
},
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
},
element {
cl,
cl,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20
},
aid2 {
19,
21,
14,
6,
11,
14,
7,
12,
13,
7,
8,
22,
9,
23,
10,
24,
25,
10,
26,
27,
28,
29,
16,
17,
30,
31,
32,
33,
34,
35,
15,
18,
36,
37,
19,
38,
20,
39,
40,
41,
42,
21,
21,
43
},
order {
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 8,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 6,
bottom 9,
below 23,
parity clockwise,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 52596, 10, -4 },
{ 54641, 10, -4 },
{ 55686, 10, -4 },
{ 63776, 10, -4 },
{ 65468, 10, -4 },
{ 70468, 10, -4 },
{ 45981, 10, -4 },
{ 59287, 10, -4 },
{ 42815, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 49441, 10, -4 },
{ 4952, 10, -3 },
{ 60677, 10, -4 },
{ 68792, 10, -4 },
{ 71132, 10, -4 },
{ 63552, 10, -4 },
{ 74616, 10, -4 },
{ 75484, 10, -4 },
{ 63895, 10, -4 },
{ 63436, 10, -4 },
{ 5468, 10, -3 },
{ 44104, 10, -4 },
{ 3675, 10, -3 },
{ 41526, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 6001, 10, -3 }
},
y {
{ -25944, 10, -4 },
{ -35944, 10, -4 },
{ 19056, 10, -4 },
{ 4056, 10, -4 },
{ 28512, 10, -4 },
{ 9056, 10, -4 },
{ 19002, 10, -4 },
{ 4989, 10, -4 },
{ 21081, 10, -4 },
{ 12421, 10, -4 },
{ -5944, 10, -4 },
{ 35944, 10, -4 },
{ 30591, 10, -4 },
{ 9056, 10, -4 },
{ 4056, 10, -4 },
{ -10944, 10, -4 },
{ -10944, 10, -4 },
{ 9056, 10, -4 },
{ -20944, 10, -4 },
{ -20944, 10, -4 },
{ -25944, 10, -4 },
{ 12433, 10, -4 },
{ 18354, 10, -4 },
{ -38, 10, -3 },
{ 1345, 10, -4 },
{ 23602, 10, -4 },
{ 26977, 10, -4 },
{ 7813, 10, -4 },
{ 16065, 10, -4 },
{ 31795, 10, -4 },
{ 40551, 10, -4 },
{ 40092, 10, -4 },
{ 36656, 10, -4 },
{ 3188, 10, -3 },
{ 24527, 10, -4 },
{ -693, 10, -4 },
{ -693, 10, -4 },
{ -7844, 10, -4 },
{ -7844, 10, -4 },
{ 14426, 10, -4 },
{ 12156, 10, -4 },
{ 3687, 10, -4 },
{ -24044, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
11,
11,
16,
17,
19,
20
},
aid2 {
4,
5,
16,
17,
19,
20,
21,
21
}
}
}
}
}
},
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 { 364, 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 2
},
{
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 '00000371E07B20000600000000000000000000000001800000003000
00000000000000010000001E0200000000082AC1902432C0830000008800255250008200002107
00088A41086688086022C19391942008608600C8C8071000000000004000020000040000800004
000008000000001000'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 "N-(3,4-dichlorophenyl)-N-[(1R,2R)-2-(dimethylamino)cyclope
ntyl]propanamide"
},
{
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 "N-(3,4-dichlorophenyl)-N-[(1R,2R)-2-(dimethylamino)cyclope
ntyl]propanamide"
},
{
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 "N-(3,4-dichlorophenyl)-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]propanamide"
},
{
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 "N-(3,4-dichlorophenyl)-N-[(1R,2R)-2-(dimethylamino)cyclope
ntyl]propanamide"
},
{
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 "N-(3,4-dichlorophenyl)-N-[(1R,2R)-2-(dimethylamino)cyclope
ntyl]propanamide"
},
{
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 "N-(3,4-dichlorophenyl)-N-[(1R,2R)-2-(dimethylamino)cyclope
ntyl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-
11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YCRFSKUCDBJWLX-HUUCEWRRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "328.1109187"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H22Cl2N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "329.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)N(C1CCCC1N(C)C)C2=CC(=C(C=C2)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 "CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)C2=CC(=C(C=C2)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 { 236, 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 "328.1109187"
}
},
count {
heavy-atom 21,
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
}
}
}