PC-Compounds ::= {
{
id {
id cid 70366090
},
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,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24
},
aid2 {
13,
6,
7,
10,
11,
13,
14,
12,
19,
25,
50,
51,
8,
26,
27,
9,
28,
29,
9,
30,
31,
32,
33,
11,
34,
35,
12,
36,
15,
16,
37,
38,
39,
18,
40,
17,
41,
42,
21,
22,
20,
43,
20,
44,
45,
23,
46,
24,
47,
25,
48,
25,
49
},
order {
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
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 {
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 72437, 10, -4 },
{ 64347, 10, -4 },
{ 79128, 10, -4 },
{ 74128, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 69337, 10, -4 },
{ 77453, 10, -4 },
{ 63698, 10, -4 },
{ 58147, 10, -4 },
{ 83277, 10, -4 },
{ 84144, 10, -4 },
{ 79792, 10, -4 },
{ 72212, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 45981, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 6001, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ -345, 10, -3 },
{ 1655, 10, -3 },
{ 1155, 10, -3 },
{ 3155, 10, -3 },
{ -4345, 10, -3 },
{ 12483, 10, -4 },
{ 26495, 10, -4 },
{ 19914, 10, -4 },
{ 28574, 10, -4 },
{ 1155, 10, -3 },
{ 1655, 10, -3 },
{ 2655, 10, -3 },
{ 155, 10, -3 },
{ 1655, 10, -3 },
{ 3155, 10, -3 },
{ -345, 10, -3 },
{ -1345, 10, -3 },
{ 4155, 10, -3 },
{ 4155, 10, -3 },
{ 4655, 10, -3 },
{ -1845, 10, -3 },
{ -1845, 10, -3 },
{ -2845, 10, -3 },
{ -2845, 10, -3 },
{ -3345, 10, -3 },
{ 7113, 10, -4 },
{ 8838, 10, -4 },
{ 32661, 10, -4 },
{ 26495, 10, -4 },
{ 15307, 10, -4 },
{ 23558, 10, -4 },
{ 31096, 10, -4 },
{ 34471, 10, -4 },
{ 6801, 10, -4 },
{ 6801, 10, -4 },
{ 1035, 10, -3 },
{ 21919, 10, -4 },
{ 1965, 10, -3 },
{ 11181, 10, -4 },
{ 2845, 10, -3 },
{ 2376, 10, -4 },
{ -4527, 10, -4 },
{ 4465, 10, -3 },
{ 4465, 10, -3 },
{ 5275, 10, -3 },
{ -1535, 10, -3 },
{ -1535, 10, -3 },
{ -3155, 10, -3 },
{ -3155, 10, -3 },
{ -4655, 10, -3 },
{ -4655, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
11,
12,
15,
17,
17,
18,
19,
21,
22,
23,
24
},
aid2 {
12,
19,
10,
15,
18,
21,
22,
20,
20,
23,
24,
25,
25
}
}
}
}
}
},
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 { 416, 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
0000000000000001C000001E00100000000C28C19E043EC093481000A803357754008280203102
2008D8213864980860F2C0D591942008609600C8C8071888808E08000000000000001000000000
000000000000000000'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-(4-aminophenyl)-N-methyl-N-[1-(2-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-(4-aminophenyl)-N-methyl-N-[1-(2-pyridinyl)-2-(1-pyrroli
dinyl)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-(4-aminophenyl)-N-methyl-N-(1-pyridin-2-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-(4-aminophenyl)-N-methyl-N-(1-pyridin-2-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-(4-aminophenyl)-N-methyl-N-(1-pyridin-2-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-(4-aminophenyl)-N-methyl-N-[1-(2-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)14-16-7-9-17(21)10-8-16)19(
15-24-12-4-5-13-24)18-6-2-3-11-22-18/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 "ZVCUUIOZOYDREG-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 { 17, 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=CC=N2)C(=O)CC3=CC=C(C=C3)N"
},
{
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=CC=N2)C(=O)CC3=CC=C(C=C3)N"
},
{
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
}
}
}