PC-Compounds ::= {
{
id {
id cid 56588243
},
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
},
element {
f,
f,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
14,
14,
15,
15,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
35,
35
},
aid2 {
34,
36,
16,
17,
11,
13,
37,
16,
23,
43,
13,
46,
47,
9,
10,
11,
12,
15,
13,
16,
17,
14,
18,
19,
21,
20,
38,
22,
24,
39,
20,
40,
41,
25,
42,
27,
28,
26,
44,
45,
25,
48,
49,
29,
30,
31,
50,
32,
51,
34,
52,
35,
53,
33,
54,
33,
55,
56,
36,
36,
57
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
50,
51,
52,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 26181, 10, -4 },
{ 2, 10, 0 },
{ 78689, 10, -4 },
{ 112775, 10, -4 },
{ 88871, 10, -4 },
{ 65817, 10, -4 },
{ 71076, 10, -4 },
{ 92236, 10, -4 },
{ 97235, 10, -4 },
{ 8229, 10, -3 },
{ 96303, 10, -4 },
{ 105895, 10, -4 },
{ 80212, 10, -4 },
{ 105895, 10, -4 },
{ 88575, 10, -4 },
{ 75599, 10, -4 },
{ 106084, 10, -4 },
{ 114835, 10, -4 },
{ 97235, 10, -4 },
{ 88575, 10, -4 },
{ 114835, 10, -4 },
{ 109174, 10, -4 },
{ 59126, 10, -4 },
{ 123896, 10, -4 },
{ 123896, 10, -4 },
{ 49344, 10, -4 },
{ 118956, 10, -4 },
{ 102483, 10, -4 },
{ 42653, 10, -4 },
{ 46254, 10, -4 },
{ 122046, 10, -4 },
{ 105573, 10, -4 },
{ 115355, 10, -4 },
{ 32872, 10, -4 },
{ 36473, 10, -4 },
{ 29782, 10, -4 },
{ 89519, 10, -4 },
{ 83206, 10, -4 },
{ 114763, 10, -4 },
{ 97235, 10, -4 },
{ 83206, 10, -4 },
{ 114763, 10, -4 },
{ 63901, 10, -4 },
{ 64384, 10, -4 },
{ 56803, 10, -4 },
{ 70428, 10, -4 },
{ 6606, 10, -3 },
{ 129253, 10, -4 },
{ 129253, 10, -4 },
{ 123104, 10, -4 },
{ 96418, 10, -4 },
{ 44569, 10, -4 },
{ 50403, 10, -4 },
{ 12811, 10, -3 },
{ 101425, 10, -4 },
{ 11727, 10, -3 },
{ 34557, 10, -4 }
},
y {
{ 27814, 10, -4 },
{ 8792, 10, -4 },
{ 21267, 10, -4 },
{ 1587, 10, -4 },
{ -10457, 10, -4 },
{ 9677, 10, -4 },
{ -9525, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 4324, 10, -4 },
{ -3766, 10, -4 },
{ 1903, 10, -3 },
{ -5458, 10, -4 },
{ 2903, 10, -3 },
{ 1903, 10, -3 },
{ 11756, 10, -4 },
{ -5845, 10, -4 },
{ 13683, 10, -4 },
{ 3403, 10, -3 },
{ 2903, 10, -3 },
{ 34377, 10, -4 },
{ -15355, 10, -4 },
{ 17109, 10, -4 },
{ 18822, 10, -4 },
{ 29238, 10, -4 },
{ 1503, 10, -3 },
{ -17435, 10, -4 },
{ -22787, 10, -4 },
{ 22461, 10, -4 },
{ 5519, 10, -4 },
{ -26945, 10, -4 },
{ -32297, 10, -4 },
{ -34377, 10, -4 },
{ 20382, 10, -4 },
{ 344, 10, -3 },
{ 10871, 10, -4 },
{ -16623, 10, -4 },
{ 1593, 10, -3 },
{ 7484, 10, -4 },
{ 4023, 10, -3 },
{ 3213, 10, -3 },
{ 40576, 10, -4 },
{ 378, 10, -3 },
{ 20394, 10, -4 },
{ 22857, 10, -4 },
{ -15691, 10, -4 },
{ -5881, 10, -4 },
{ 15701, 10, -4 },
{ 32359, 10, -4 },
{ -12827, 10, -4 },
{ -21498, 10, -4 },
{ 28358, 10, -4 },
{ 911, 10, -4 },
{ -28234, 10, -4 },
{ -36905, 10, -4 },
{ -40273, 10, -4 },
{ -2457, 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,
aromatic
},
aid1 {
5,
5,
8,
8,
9,
9,
10,
12,
12,
14,
14,
15,
18,
19,
21,
22,
22,
24,
26,
26,
27,
28,
29,
30,
31,
32,
34,
35
},
aid2 {
11,
13,
10,
11,
12,
15,
13,
14,
18,
19,
21,
20,
24,
20,
25,
27,
28,
25,
29,
30,
31,
32,
34,
35,
33,
33,
36,
36
}
}
}
}
}
},
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 { 776, 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 5
},
{
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 3
},
{
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 '00000371E07B31800000000000000000000000000001600000003060
C1800000000000C1D400001F00100000000C0CC19E0C31B0D2C99000A803A7727400828029A700
200899A1A844D888207AC0D5B1842188608602C8C9E71C8BC0AE80000200001000000000040000
200000000000000000'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-[(3,4-difluorophenyl)methyl]-4-(1-naph
thyl)-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-[(3,4-difluorophenyl)methyl]-4-(1-naph
thalenyl)-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-[(3,4-difluorophenyl)methyl]-4-
naphthalen-1-yl-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-[(3,4-difluorophenyl)methyl]-4-naphtha
len-1-yl-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-[[3,4-bis(fluoranyl)phenyl]methyl]-4-naphthalen
-1-yl-5-(phenylcarbonyl)-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-(3,4-difluorobenzyl)-4-(1-naphthyl)-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/C29H21F2N3O2/c30-22-14-13-17(15-23(22)31)16-33-29
(36)25-24(21-12-6-10-18-7-4-5-11-20(18)21)26(34-28(25)32)27(35)19-8-2-1-3-9-19
/h1-15,34H,16,32H2,(H,33,36)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UIWBBJKYZAPYQJ-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 { 64, 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 "481.16018325"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H21F2N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "481.5"
},
{
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)NCC3=CC(=C(C=C3)F)F)
C4=CC=CC5=CC=CC=C54"
},
{
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)NCC3=CC(=C(C=C3)F)F)
C4=CC=CC5=CC=CC=C54"
},
{
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 { 88, 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 "481.16018325"
}
},
count {
heavy-atom 36,
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
}
}
}