PC-Compounds ::= {
{
id {
id cid 56588212
},
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
12,
12,
13,
13,
14,
14,
15,
15,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34
},
aid2 {
35,
16,
17,
9,
11,
36,
16,
21,
40,
11,
45,
46,
8,
9,
10,
11,
16,
17,
12,
14,
13,
37,
15,
20,
18,
38,
18,
22,
19,
39,
26,
27,
23,
41,
24,
42,
43,
25,
44,
25,
47,
28,
29,
48,
30,
49,
31,
50,
33,
51,
34,
52,
32,
53,
32,
54,
55,
35,
56,
35,
57
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 77063, 10, -4 },
{ 96743, 10, -4 },
{ 7002, 10, -3 },
{ 60121, 10, -4 },
{ 55075, 10, -4 },
{ 80846, 10, -4 },
{ 71711, 10, -4 },
{ 79801, 10, -4 },
{ 89507, 10, -4 },
{ 6502, 10, -3 },
{ 98167, 10, -4 },
{ 106827, 10, -4 },
{ 89507, 10, -4 },
{ 106827, 10, -4 },
{ 69632, 10, -4 },
{ 87233, 10, -4 },
{ 98167, 10, -4 },
{ 85154, 10, -4 },
{ 115767, 10, -4 },
{ 58042, 10, -4 },
{ 115767, 10, -4 },
{ 124827, 10, -4 },
{ 48532, 10, -4 },
{ 124827, 10, -4 },
{ 75643, 10, -4 },
{ 92585, 10, -4 },
{ 46453, 10, -4 },
{ 411, 10, -2 },
{ 73564, 10, -4 },
{ 90506, 10, -4 },
{ 80995, 10, -4 },
{ 36942, 10, -4 },
{ 3159, 10, -3 },
{ 29511, 10, -4 },
{ 67498, 10, -4 },
{ 98167, 10, -4 },
{ 84137, 10, -4 },
{ 98167, 10, -4 },
{ 55514, 10, -4 },
{ 115695, 10, -4 },
{ 64238, 10, -4 },
{ 58905, 10, -4 },
{ 115695, 10, -4 },
{ 5143, 10, -3 },
{ 52553, 10, -4 },
{ 130185, 10, -4 },
{ 130185, 10, -4 },
{ 71036, 10, -4 },
{ 98482, 10, -4 },
{ 5106, 10, -3 },
{ 42389, 10, -4 },
{ 67667, 10, -4 },
{ 95113, 10, -4 },
{ 79706, 10, -4 },
{ 35653, 10, -4 },
{ 26982, 10, -4 }
},
y {
{ 4073, 10, -3 },
{ 2219, 10, -3 },
{ -11897, 10, -4 },
{ -10375, 10, -4 },
{ 18588, 10, -4 },
{ -669, 10, -4 },
{ 1649, 10, -4 },
{ 5717, 10, -4 },
{ -8296, 10, -4 },
{ 6649, 10, -4 },
{ -1715, 10, -4 },
{ 1649, 10, -4 },
{ 6649, 10, -4 },
{ 16649, 10, -4 },
{ 16649, 10, -4 },
{ 15498, 10, -4 },
{ -14987, 10, -4 },
{ 21649, 10, -4 },
{ -24769, 10, -4 },
{ 1303, 10, -4 },
{ 2837, 10, -3 },
{ 21996, 10, -4 },
{ 6441, 10, -4 },
{ 3146, 10, -3 },
{ 16858, 10, -4 },
{ -27859, 10, -4 },
{ -3146, 10, -3 },
{ 41242, 10, -4 },
{ 24769, 10, -4 },
{ -3764, 10, -3 },
{ -41242, 10, -4 },
{ -44332, 10, -4 },
{ 44332, 10, -4 },
{ 27859, 10, -4 },
{ 3764, 10, -3 },
{ -16039, 10, -4 },
{ -4551, 10, -4 },
{ 19749, 10, -4 },
{ 27849, 10, -4 },
{ 1444, 10, -3 },
{ -4897, 10, -4 },
{ 28586, 10, -4 },
{ 3451, 10, -3 },
{ 28196, 10, -4 },
{ -5685, 10, -4 },
{ 4995, 10, -4 },
{ 332, 10, -3 },
{ 19978, 10, -4 },
{ -2371, 10, -3 },
{ -29544, 10, -4 },
{ 4539, 10, -3 },
{ 18704, 10, -4 },
{ -39556, 10, -4 },
{ -4539, 10, -3 },
{ -50396, 10, -4 },
{ 50396, 10, -4 },
{ 2371, 10, -3 }
},
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 {
4,
4,
7,
7,
8,
10,
10,
12,
13,
13,
14,
15,
15,
19,
19,
20,
22,
23,
24,
24,
26,
27,
28,
29,
30,
31,
33,
34
},
aid2 {
9,
11,
8,
9,
11,
12,
14,
13,
15,
20,
18,
18,
22,
26,
27,
23,
25,
25,
28,
29,
30,
31,
33,
34,
32,
32,
35,
35
}
}
}
}
}
},
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 { 733, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B31000000000000000000000000000001600000003060
C1800000000000C1D400001F00100000000C0CC19E0C31B0D2C99000A803A7727400828029A700
200899A1A844D888207AC0D5B1842188608602C8C9E71C8BC0AEC0000200001000008000040000
200000000000000000'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 "2-amino-5-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-naphthyl
)-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 "2021.10.14"
},
value sval "2-amino-5-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-naphthal
enyl)-1H-pyrrole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-amino-5-benzoyl-N-[(4-fluorophenyl)methyl]-4-naph
thalen-2-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 "2021.10.14"
},
value sval "2-amino-5-benzoyl-N-[(4-fluorophenyl)methyl]-4-naphthalen-
2-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 "2021.10.14"
},
value sval "2-azanyl-N-[(4-fluorophenyl)methyl]-4-naphthalen-2-yl-5-(p
henylcarbonyl)-1H-pyrrole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-amino-5-benzoyl-N-(4-fluorobenzyl)-4-(2-naphthyl)-1H-pyr
role-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H22FN3O2/c30-23-14-10-18(11-15-23)17-32-29(35)
25-24(22-13-12-19-6-4-5-9-21(19)16-22)26(33-28(25)31)27(34)20-7-2-1-3-8-20/h1-
16,33H,17,31H2,(H,32,35)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MFOZMXJECPGJRH-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 { 63, 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 "463.16960512"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H22FN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "463.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)NCC3=CC=C(C=C3)F)C4=
CC5=CC=CC=C5C=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)NCC3=CC=C(C=C3)F)C4=
CC5=CC=CC=C5C=C4"
},
{
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 { 88, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "463.16960512"
}
},
count {
heavy-atom 35,
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
}
}
}