PC-Compounds ::= {
{
id {
id cid 53299881
},
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,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
element {
f,
f,
f,
o,
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,
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,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
20,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
30,
31,
31,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
29,
29,
29,
19,
23,
14,
18,
43,
15,
19,
44,
20,
21,
46,
18,
51,
52,
11,
14,
16,
18,
19,
13,
15,
39,
40,
17,
21,
23,
41,
42,
22,
24,
20,
25,
26,
45,
27,
29,
28,
31,
47,
30,
48,
32,
49,
33,
50,
34,
35,
32,
53,
33,
54,
55,
56,
36,
57,
37,
58,
38,
59,
38,
60,
61
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 114195, 10, -4 },
{ 116383, 10, -4 },
{ 100223, 10, -4 },
{ 79244, 10, -4 },
{ 99236, 10, -4 },
{ 75701, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 59809, 10, -4 },
{ 85189, 10, -4 },
{ 75673, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 85206, 10, -4 },
{ 59674, 10, -4 },
{ 93269, 10, -4 },
{ 3732, 10, -3 },
{ 69809, 10, -4 },
{ 72566, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 102411, 10, -4 },
{ 89289, 10, -4 },
{ 92206, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 110491, 10, -4 },
{ 83425, 10, -4 },
{ 108303, 10, -4 },
{ 2, 10, 0 },
{ 100286, 10, -4 },
{ 2, 10, 0 },
{ 109429, 10, -4 },
{ 87508, 10, -4 },
{ 73478, 10, -4 },
{ 81644, 10, -4 },
{ 67614, 10, -4 },
{ 71698, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 5988, 10, -3 },
{ 65812, 10, -4 },
{ 73795, 10, -4 },
{ 5864, 10, -3 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 86538, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 116159, 10, -4 },
{ 56718, 10, -4 },
{ 567, 10, -2 },
{ 14631, 10, -4 },
{ 99627, 10, -4 },
{ 14631, 10, -4 },
{ 114438, 10, -4 },
{ 93676, 10, -4 },
{ 70947, 10, -4 },
{ 84176, 10, -4 },
{ 61447, 10, -4 },
{ 68062, 10, -4 }
},
y {
{ 20942, 10, -4 },
{ 697, 10, -3 },
{ 18754, 10, -4 },
{ -134, 10, -2 },
{ 26778, 10, -4 },
{ 19729, 10, -4 },
{ -8019, 10, -4 },
{ -45186, 10, -4 },
{ 11666, 10, -4 },
{ 6622, 10, -4 },
{ 3548, 10, -4 },
{ -19586, 10, -4 },
{ -29092, 10, -4 },
{ 16622, 10, -4 },
{ -17524, 10, -4 },
{ 73, 10, -3 },
{ -32139, 10, -4 },
{ 11649, 10, -4 },
{ -5957, 10, -4 },
{ -42139, 10, -4 },
{ -37139, 10, -4 },
{ 4782, 10, -4 },
{ 2575, 10, -3 },
{ -9213, 10, -4 },
{ -27139, 10, -4 },
{ -47139, 10, -4 },
{ -111, 10, -3 },
{ 33851, 10, -4 },
{ 12862, 10, -4 },
{ -32139, 10, -4 },
{ -15105, 10, -4 },
{ -42139, 10, -4 },
{ -11054, 10, -4 },
{ 42979, 10, -4 },
{ 32823, 10, -4 },
{ 5108, 10, -3 },
{ 40923, 10, -4 },
{ 50051, 10, -4 },
{ -1339, 10, -3 },
{ -18713, 10, -4 },
{ -23721, 10, -4 },
{ -18398, 10, -4 },
{ 25628, 10, -4 },
{ -3404, 10, -4 },
{ -37139, 10, -4 },
{ -5108, 10, -3 },
{ -11725, 10, -4 },
{ -20939, 10, -4 },
{ -53339, 10, -4 },
{ 1402, 10, -4 },
{ 17041, 10, -4 },
{ 6302, 10, -4 },
{ -29039, 10, -4 },
{ -2127, 10, -3 },
{ -45239, 10, -4 },
{ -14706, 10, -4 },
{ 43617, 10, -4 },
{ 27163, 10, -4 },
{ 56739, 10, -4 },
{ 40286, 10, -4 },
{ 55074, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
10,
10,
11,
13,
13,
16,
16,
17,
17,
20,
22,
24,
25,
26,
27,
28,
28,
30,
31,
34,
35,
36,
37
},
aid2 {
14,
18,
20,
21,
11,
14,
18,
17,
21,
22,
24,
20,
25,
26,
27,
31,
30,
32,
33,
34,
35,
32,
33,
36,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.06.29"
},
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 { 833, 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 6
},
{
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 4
},
{
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 7
},
{
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 '00000371E07BB180000000000000000000000000000162C000003060
C000000000005801FC00001F00100000000C0CC19E143DF0F2C99000A803B7777400828029B702
2008D9A1B864D88820FAC0D5B1842188609602C8C9E71C8BC0AE80000000001200000000000000
240000000000000000'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-amino-5-benzoyl-N-[2-(1H-indol-3-yl)ethyl]-4-[2-(trifluo
romethyl)phenyl]-1H-pyrrole-3-carboxamide"
},
{
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-amino-5-benzoyl-N-[2-(1H-indol-3-yl)ethyl]-4-[2-(trifluo
romethyl)phenyl]-1H-pyrrole-3-carboxamide"
},
{
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-amino-5-benzoyl-N-[2-(1H-indol-3-yl)ethyl]
-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide"
},
{
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-amino-5-benzoyl-N-[2-(1H-indol-3-yl)ethyl]-4-[2-(trifluo
romethyl)phenyl]-1H-pyrrole-3-carboxamide"
},
{
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-azanyl-N-[2-(1H-indol-3-yl)ethyl]-5-(phenylcarbonyl)-4-[
2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide"
},
{
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-amino-5-benzoyl-N-[2-(1H-indol-3-yl)ethyl]-4-[2-(trifluo
romethyl)phenyl]-1H-pyrrole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H23F3N4O2/c30-29(31,32)21-12-6-4-11-20(21)23-2
4(27(33)36-25(23)26(37)17-8-2-1-3-9-17)28(38)34-15-14-18-16-35-22-13-7-5-10-19
(18)22/h1-13,16,35-36H,14-15,33H2,(H,34,38)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MHPNBNOWFLRZCC-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 { 65, 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 "516.17731048"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H23F3N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "516.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)NCCC3=CNC4=CC=CC=C43
)C5=CC=CC=C5C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)NCCC3=CNC4=CC=CC=C43
)C5=CC=CC=C5C(F)(F)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 104, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "516.17731048"
}
},
count {
heavy-atom 38,
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
}
}
}