PC-Compounds ::= {
{
id {
id cid 56118402
},
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
},
element {
f,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
19,
11,
5,
11,
35,
20,
21,
42,
6,
7,
10,
8,
27,
28,
9,
29,
30,
9,
31,
32,
33,
34,
12,
13,
14,
16,
36,
17,
37,
15,
38,
39,
18,
20,
19,
40,
19,
41,
21,
22,
23,
24,
25,
43,
44,
45,
46,
26,
47,
26,
48,
49
},
order {
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,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
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
},
conformers {
{
x {
{ 52626, 10, -4 },
{ 66353, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 72566, 10, -4 },
{ 74628, 10, -4 },
{ 81235, 10, -4 },
{ 84572, 10, -4 },
{ 88655, 10, -4 },
{ 67581, 10, -4 },
{ 59674, 10, -4 },
{ 72596, 10, -4 },
{ 57581, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 67611, 10, -4 },
{ 52596, 10, -4 },
{ 3732, 10, -3 },
{ 57611, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 68461, 10, -4 },
{ 74618, 10, -4 },
{ 8585, 10, -3 },
{ 77599, 10, -4 },
{ 83272, 10, -4 },
{ 90465, 10, -4 },
{ 94019, 10, -4 },
{ 92308, 10, -4 },
{ 5864, 10, -3 },
{ 78796, 10, -4 },
{ 54472, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 7072, 10, -3 },
{ 46396, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 68819, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 39899, 10, -4 },
{ -13787, 10, -4 },
{ 3161, 10, -4 },
{ -34006, 10, -4 },
{ 5224, 10, -4 },
{ -4562, 10, -4 },
{ 10208, 10, -4 },
{ -5624, 10, -4 },
{ 3504, 10, -4 },
{ 13892, 10, -4 },
{ -6344, 10, -4 },
{ 22544, 10, -4 },
{ 1391, 10, -3 },
{ -8406, 10, -4 },
{ -17911, 10, -4 },
{ 31213, 10, -4 },
{ 22579, 10, -4 },
{ -20959, 10, -4 },
{ 3123, 10, -3 },
{ -25959, 10, -4 },
{ -30959, 10, -4 },
{ -15959, 10, -4 },
{ -25959, 10, -4 },
{ -35959, 10, -4 },
{ -20959, 10, -4 },
{ -30959, 10, -4 },
{ -5199, 10, -4 },
{ -10762, 10, -4 },
{ 14349, 10, -4 },
{ 15231, 10, -4 },
{ -11686, 10, -4 },
{ -755, 10, -3 },
{ 395, 10, -4 },
{ 8514, 10, -4 },
{ 7776, 10, -4 },
{ 22533, 10, -4 },
{ 8546, 10, -4 },
{ -2209, 10, -4 },
{ -7533, 10, -4 },
{ 36577, 10, -4 },
{ 22589, 10, -4 },
{ -39899, 10, -4 },
{ -9759, 10, -4 },
{ -32159, 10, -4 },
{ -25959, 10, -4 },
{ -19759, 10, -4 },
{ -42159, 10, -4 },
{ -17859, 10, -4 },
{ -34059, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
10,
10,
12,
13,
15,
15,
16,
17,
18,
18,
21,
22,
24,
25
},
aid2 {
20,
21,
12,
13,
16,
17,
18,
20,
19,
19,
21,
22,
24,
25,
26,
26
}
}
}
}
}
},
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 { 496, 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 2
},
{
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 '00000371E07B21000000000000000000000000000001E20000003060
0000000000005801F400001F00100000000C88819E0832C0F2C99000A803257254008280202102
200899213064980820F2C09591842008609400C8C8071C89C09E80000000000200000000000000
040000000000000000'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-[1-(4-fluorophenyl)cyclopentyl]-2-(2-methyl-1H-indol-3-y
l)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 "N-[1-(4-fluorophenyl)cyclopentyl]-2-(2-methyl-1H-indol-3-y
l)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 "N-[1-(4-fluorophenyl)cyclopentyl]-2-(2-methyl-1H
-indol-3-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 "N-[1-(4-fluorophenyl)cyclopentyl]-2-(2-methyl-1H-indol-3-y
l)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 "N-[1-(4-fluorophenyl)cyclopentyl]-2-(2-methyl-1H-indol-3-y
l)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 "N-[1-(4-fluorophenyl)cyclopentyl]-2-(2-methyl-1H-indol-3-y
l)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/C22H23FN2O/c1-15-19(18-6-2-3-7-20(18)24-15)14-21(
26)25-22(12-4-5-13-22)16-8-10-17(23)11-9-16/h2-3,6-11,24H,4-5,12-14H2,1H3,(H,2
5,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OHKOYAYRHYVFNQ-UHFFFAOYSA-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 "350.17944152"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H23FN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "350.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C2=CC=CC=C2N1)CC(=O)NC3(CCCC3)C4=CC=C(C=C4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C2=CC=CC=C2N1)CC(=O)NC3(CCCC3)C4=CC=C(C=C4)F"
},
{
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 { 449, 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 "350.17944152"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}