PC-Compounds ::= {
{
id {
id cid 70365993
},
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
},
element {
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
13,
6,
7,
10,
11,
13,
14,
19,
20,
21,
50,
51,
8,
26,
27,
9,
28,
29,
9,
30,
31,
32,
33,
11,
34,
35,
12,
36,
15,
16,
17,
37,
38,
39,
19,
40,
20,
41,
18,
42,
43,
21,
22,
44,
45,
23,
24,
46,
25,
47,
25,
48,
49
},
order {
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 10,
bottom 12,
below 36,
parity any,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 86466, 10, -4 },
{ 78376, 10, -4 },
{ 93158, 10, -4 },
{ 88158, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 83366, 10, -4 },
{ 91482, 10, -4 },
{ 77728, 10, -4 },
{ 72176, 10, -4 },
{ 97306, 10, -4 },
{ 98174, 10, -4 },
{ 93822, 10, -4 },
{ 86242, 10, -4 },
{ 64685, 10, -4 },
{ 72656, 10, -4 },
{ 54641, 10, -4 },
{ 4579, 10, -3 },
{ 3732, 10, -3 },
{ 3959, 10, -3 },
{ 45981, 10, -4 },
{ 7404, 10, -3 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 45981, 10, -4 },
{ 7404, 10, -3 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 4269, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 4, 10, 0 },
{ -2, 10, 0 },
{ 5933, 10, -4 },
{ 19945, 10, -4 },
{ 13364, 10, -4 },
{ 22024, 10, -4 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ 563, 10, -4 },
{ 2288, 10, -4 },
{ 26111, 10, -4 },
{ 19945, 10, -4 },
{ 8757, 10, -4 },
{ 17008, 10, -4 },
{ 24546, 10, -4 },
{ 27921, 10, -4 },
{ 251, 10, -4 },
{ 251, 10, -4 },
{ 131, 10, -2 },
{ 15369, 10, -4 },
{ 131, 10, -2 },
{ 4631, 10, -4 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ -219, 10, -2 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ -462, 10, -2 },
{ -231, 10, -2 },
{ -138, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
11,
12,
12,
15,
16,
18,
18,
21,
22,
23,
24
},
aid2 {
19,
20,
10,
15,
16,
19,
20,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 418, 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 4
},
{
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 '00000371E07BA0000000000000000000000000000001600000003C40
0000000000000001C000001E00100000000C28C19A043EC093481000A802357754008280203102
2008D821386498086072C09591942008609600C8C8071C88808E00000000000200000000000000
040000000000000000'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 "2-(2-aminophenyl)-N-methyl-N-[1-(4-pyridyl)-2-pyrrolidin-1
-yl-ethyl]acetamide"
},
{
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 "2-(2-aminophenyl)-N-methyl-N-[1-pyridin-4-yl-2-(1-pyrrolid
inyl)ethyl]acetamide"
},
{
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 "2-(2-aminophenyl)-N-methyl-N-(1-pyridin-4-yl
-2-pyrrolidin-1-ylethyl)acetamide"
},
{
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 "2-(2-aminophenyl)-N-methyl-N-(1-pyridin-4-yl-2-pyrrolidin-
1-ylethyl)acetamide"
},
{
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 "2-(2-aminophenyl)-N-methyl-N-(1-pyridin-4-yl-2-pyrrolidin-
1-yl-ethyl)ethanamide"
},
{
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 "2-(2-aminophenyl)-N-methyl-N-[1-(4-pyridyl)-2-pyrrolidino-
ethyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H26N4O/c1-23(20(25)14-17-6-2-3-7-18(17)21)19(1
5-24-12-4-5-13-24)16-8-10-22-11-9-16/h2-3,6-11,19H,4-5,12-15,21H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CSJQZCZOPXGDBF-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "338.21066147"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H26N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C(CN1CCCC1)C2=CC=NC=C2)C(=O)CC3=CC=CC=C3N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C(CN1CCCC1)C2=CC=NC=C2)C(=O)CC3=CC=CC=C3N"
},
{
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 { 625, 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 "338.21066147"
}
},
count {
heavy-atom 25,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}