PC-Compounds ::= {
{
id {
id cid 60159881
},
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,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
element {
f,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
35,
35,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
34,
15,
20,
24,
36,
27,
37,
10,
15,
17,
16,
19,
20,
9,
26,
31,
61,
11,
12,
38,
13,
39,
40,
14,
41,
42,
14,
43,
44,
45,
46,
16,
18,
47,
48,
49,
50,
21,
22,
23,
51,
52,
26,
24,
53,
25,
54,
28,
29,
27,
27,
55,
30,
32,
56,
33,
57,
31,
58,
35,
34,
59,
34,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 7,
top 15,
bottom 18,
below 47,
parity any,
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
conformers {
{
x {
{ 113769, 10, -4 },
{ 53147, 10, -4 },
{ 79128, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 44487, 10, -4 },
{ 70468, 10, -4 },
{ 57435, 10, -4 },
{ 57086, 10, -4 },
{ 35827, 10, -4 },
{ 26691, 10, -4 },
{ 34782, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 87788, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 67048, 10, -4 },
{ 61808, 10, -4 },
{ 96448, 10, -4 },
{ 87788, 10, -4 },
{ 7264, 10, -3 },
{ 66483, 10, -4 },
{ 105109, 10, -4 },
{ 96448, 10, -4 },
{ 105109, 10, -4 },
{ 69239, 10, -4 },
{ 35827, 10, -4 },
{ 70468, 10, -4 },
{ 41026, 10, -4 },
{ 21675, 10, -4 },
{ 29791, 10, -4 },
{ 40982, 10, -4 },
{ 3543, 10, -3 },
{ 14984, 10, -4 },
{ 15851, 10, -4 },
{ 26916, 10, -4 },
{ 19336, 10, -4 },
{ 61808, 10, -4 },
{ 38287, 10, -4 },
{ 44487, 10, -4 },
{ 50687, 10, -4 },
{ 75143, 10, -4 },
{ 83113, 10, -4 },
{ 47778, 10, -4 },
{ 75837, 10, -4 },
{ 75837, 10, -4 },
{ 96448, 10, -4 },
{ 82419, 10, -4 },
{ 78836, 10, -4 },
{ 110478, 10, -4 },
{ 96448, 10, -4 },
{ 51946, 10, -4 },
{ 75199, 10, -4 },
{ 70948, 10, -4 },
{ 63279, 10, -4 },
{ 38927, 10, -4 },
{ 30457, 10, -4 },
{ 32727, 10, -4 },
{ 67368, 10, -4 },
{ 75837, 10, -4 },
{ 73568, 10, -4 }
},
y {
{ 1741, 10, -3 },
{ 1241, 10, -3 },
{ 1741, 10, -3 },
{ -3259, 10, -3 },
{ -4259, 10, -3 },
{ -259, 10, -3 },
{ 241, 10, -3 },
{ 24563, 10, -4 },
{ 34557, 10, -4 },
{ 241, 10, -3 },
{ -1657, 10, -4 },
{ 12355, 10, -4 },
{ 5774, 10, -4 },
{ 14434, 10, -4 },
{ 241, 10, -3 },
{ -259, 10, -3 },
{ -1259, 10, -3 },
{ -1259, 10, -3 },
{ -259, 10, -3 },
{ 1241, 10, -3 },
{ -1759, 10, -3 },
{ -1759, 10, -3 },
{ 241, 10, -3 },
{ -2759, 10, -3 },
{ -2759, 10, -3 },
{ 21807, 10, -4 },
{ -3259, 10, -3 },
{ -259, 10, -3 },
{ 1241, 10, -3 },
{ 30097, 10, -4 },
{ 37977, 10, -4 },
{ 241, 10, -3 },
{ 1741, 10, -3 },
{ 1241, 10, -3 },
{ 4759, 10, -3 },
{ -2759, 10, -3 },
{ -4759, 10, -3 },
{ 5787, 10, -4 },
{ -5302, 10, -4 },
{ -7027, 10, -4 },
{ 12355, 10, -4 },
{ 18521, 10, -4 },
{ 9418, 10, -4 },
{ 1167, 10, -4 },
{ 20331, 10, -4 },
{ 16956, 10, -4 },
{ 361, 10, -3 },
{ -1259, 10, -3 },
{ -1879, 10, -3 },
{ -1259, 10, -3 },
{ -7339, 10, -4 },
{ -7339, 10, -4 },
{ -1449, 10, -3 },
{ -1449, 10, -3 },
{ -3069, 10, -3 },
{ -879, 10, -3 },
{ 1551, 10, -3 },
{ 30314, 10, -4 },
{ -69, 10, -3 },
{ 2361, 10, -3 },
{ 38024, 10, -4 },
{ 45881, 10, -4 },
{ 5355, 10, -3 },
{ 49299, 10, -4 },
{ -22221, 10, -4 },
{ -2449, 10, -3 },
{ -32959, 10, -4 },
{ -52959, 10, -4 },
{ -5069, 10, -3 },
{ -42221, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
16,
18,
18,
21,
22,
23,
23,
24,
25,
26,
28,
29,
30,
32,
33
},
aid2 {
9,
26,
31,
15,
21,
22,
24,
25,
28,
29,
27,
27,
30,
32,
33,
31,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 759, 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 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 9
},
{
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 '00000371F07BB9000000000000000000000000000001E20000003060
0000000000000001D000001F00180000000C2CC19E0E328693630400AA0325725000920C002622
0018B921BEECD80D663284F5FB94B52A64DE118AE987BCDCB3CE20000100000040004000020000
008000000000000000'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 "N-[2-[cyclopentyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-2-
oxo-ethyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-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 "N-[2-[cyclopentyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-2-
oxoethyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-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 "N-[2-[cyclopentyl(methyl)amino]-1-(3,4-dimethoxyphe
nyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole
-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 "N-[2-[cyclopentyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-2-
oxoethyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-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 "N-[2-[cyclopentyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-2-
oxidanylidene-ethyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-3-carboxa
mide"
},
{
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 "N-[2-[cyclopentyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-2-
keto-ethyl]-N-(4-fluorobenzyl)-5-methyl-1H-pyrazole-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/C28H33FN4O4/c1-18-15-23(31-30-18)27(34)33(17-19-9
-12-21(29)13-10-19)26(28(35)32(2)22-7-5-6-8-22)20-11-14-24(36-3)25(16-20)37-4/
h9-16,22,26H,5-8,17H2,1-4H3,(H,30,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GHBOTMPMYVUIRQ-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 { 44, 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 "508.24858371"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H33FN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "508.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=NN1)C(=O)N(CC2=CC=C(C=C2)F)C(C3=CC(=C(C=C3)OC)OC)C
(=O)N(C)C4CCCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=NN1)C(=O)N(CC2=CC=C(C=C2)F)C(C3=CC(=C(C=C3)OC)OC)C
(=O)N(C)C4CCCC4"
},
{
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 { 878, 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 "508.24858371"
}
},
count {
heavy-atom 37,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}