PC-Compounds ::= {
{
id {
id cid 70311838
},
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
},
element {
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
19,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25
},
aid2 {
10,
5,
10,
27,
12,
21,
22,
6,
20,
6,
9,
26,
11,
8,
10,
28,
29,
14,
15,
30,
31,
32,
16,
33,
16,
20,
17,
18,
19,
18,
34,
19,
35,
36,
23,
37,
38,
39,
40,
41,
24,
42,
25,
43,
44,
45,
46,
25,
47,
48
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 2,
top 6,
bottom 9,
below 26,
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,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 133059, 10, -4 },
{ 124968, 10, -4 },
{ 2, 10, 0 },
{ 13975, 10, -3 },
{ 13475, 10, -3 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 83082, 10, -4 },
{ 89282, 10, -4 },
{ 95482, 10, -4 },
{ 92573, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 120632, 10, -4 },
{ 134348, 10, -4 },
{ 120361, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 145916, 10, -4 },
{ 137272, 10, -4 }
},
y {
{ -18512, 10, -4 },
{ -3512, 10, -4 },
{ 11488, 10, -4 },
{ -8512, 10, -4 },
{ -8512, 10, -4 },
{ -3512, 10, -4 },
{ -3512, 10, -4 },
{ -8512, 10, -4 },
{ -18512, 10, -4 },
{ -8512, 10, -4 },
{ 6488, 10, -4 },
{ 6488, 10, -4 },
{ -18512, 10, -4 },
{ -18512, 10, -4 },
{ -3512, 10, -4 },
{ 11488, 10, -4 },
{ -23512, 10, -4 },
{ -23512, 10, -4 },
{ -8512, 10, -4 },
{ -3512, 10, -4 },
{ 742, 10, -3 },
{ 21433, 10, -4 },
{ -18512, 10, -4 },
{ 14852, 10, -4 },
{ 23512, 10, -4 },
{ -2312, 10, -4 },
{ 2688, 10, -4 },
{ 1237, 10, -4 },
{ 1237, 10, -4 },
{ -18512, 10, -4 },
{ -24712, 10, -4 },
{ -18512, 10, -4 },
{ 9588, 10, -4 },
{ -21612, 10, -4 },
{ 2688, 10, -4 },
{ 17688, 10, -4 },
{ -28262, 10, -4 },
{ -28262, 10, -4 },
{ -29712, 10, -4 },
{ -5412, 10, -4 },
{ -6612, 10, -4 },
{ 1356, 10, -4 },
{ 25582, 10, -4 },
{ -13143, 10, -4 },
{ -15412, 10, -4 },
{ -23882, 10, -4 },
{ 14204, 10, -4 },
{ 29176, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
6,
8,
8,
11,
12,
12,
13,
13,
14,
15,
21,
22,
24
},
aid2 {
21,
22,
6,
20,
2,
11,
14,
15,
16,
16,
20,
18,
19,
18,
19,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 413, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371E07B20000000000000000000000000000001600000003C40
0000000000000001F000001E00100000000C28C19E043EC093CC1000A803357754008280203112
2008D8A13874980860F2C09591942008609600C8C8071888C08E40000000000000008000000000
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-ethylphenyl)-N-[(1R)-1-(5-pyrrol-1-yl-2-pyridyl)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-ethylphenyl)-N-[(1R)-1-[5-(1-pyrrolyl)-2-pyridinyl]et
hyl]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-ethylphenyl)-N-[(1R)-1-(5-pyrrol-1-ylpy
ridin-2-yl)ethyl]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-ethylphenyl)-N-[(1R)-1-(5-pyrrol-1-ylpyridin-2-yl)eth
yl]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-ethylphenyl)-N-[(1R)-1-(5-pyrrol-1-ylpyridin-2-yl)eth
yl]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-ethylphenyl)-N-[(1R)-1-(5-pyrrol-1-yl-2-pyridyl)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/C21H23N3O/c1-3-17-6-8-18(9-7-17)14-21(25)23-16(2)
20-11-10-19(15-22-20)24-12-4-5-13-24/h4-13,15-16H,3,14H2,1-2H3,(H,23,25)/t16-/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YRYANDOSCYDAAZ-MRXNPFEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "333.184112366"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "333.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC=C(C=C1)CC(=O)NC(C)C2=NC=C(C=C2)N3C=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC=C(C=C1)CC(=O)N[C@H](C)C2=NC=C(C=C2)N3C=CC=C3"
},
{
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 { 469, 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 "333.184112366"
}
},
count {
heavy-atom 25,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}