PC-Compounds ::= {
{
id {
id cid 67195705
},
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,
f,
f,
f,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
20,
20,
21,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37
},
aid2 {
38,
39,
39,
39,
13,
48,
15,
50,
22,
11,
14,
16,
16,
21,
19,
22,
27,
12,
15,
40,
13,
41,
42,
14,
43,
44,
45,
46,
47,
17,
18,
49,
19,
23,
21,
22,
24,
25,
26,
51,
28,
30,
29,
31,
52,
53,
54,
55,
56,
57,
58,
59,
60,
33,
35,
32,
61,
36,
63,
34,
62,
37,
39,
38,
64,
37,
65,
66,
67,
68,
38,
69,
70
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 8,
top 12,
bottom 15,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 12,
bottom 14,
below 43,
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 {
{ 81962, 10, -4 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 125054, 10, -4 },
{ 94975, 10, -4 },
{ 55981, 10, -4 },
{ 99282, 10, -4 },
{ 81962, 10, -4 },
{ 64641, 10, -4 },
{ 100327, 10, -4 },
{ 110109, 10, -4 },
{ 115109, 10, -4 },
{ 108417, 10, -4 },
{ 92896, 10, -4 },
{ 90622, 10, -4 },
{ 90622, 10, -4 },
{ 81962, 10, -4 },
{ 73301, 10, -4 },
{ 4732, 10, -3 },
{ 73301, 10, -4 },
{ 55981, 10, -4 },
{ 81962, 10, -4 },
{ 3866, 10, -3 },
{ 4232, 10, -3 },
{ 5232, 10, -3 },
{ 64641, 10, -4 },
{ 90622, 10, -4 },
{ 3866, 10, -3 },
{ 73301, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 90622, 10, -4 },
{ 2134, 10, -3 },
{ 99282, 10, -4 },
{ 73301, 10, -4 },
{ 2134, 10, -3 },
{ 81962, 10, -4 },
{ 3, 10, 0 },
{ 94539, 10, -4 },
{ 108193, 10, -4 },
{ 115773, 10, -4 },
{ 117331, 10, -4 },
{ 113433, 10, -4 },
{ 105317, 10, -4 },
{ 8961, 10, -3 },
{ 87147, 10, -4 },
{ 128698, 10, -4 },
{ 95991, 10, -4 },
{ 90368, 10, -4 },
{ 67932, 10, -4 },
{ 36951, 10, -4 },
{ 3922, 10, -3 },
{ 4769, 10, -3 },
{ 5769, 10, -3 },
{ 5542, 10, -3 },
{ 46951, 10, -4 },
{ 70841, 10, -4 },
{ 64641, 10, -4 },
{ 58441, 10, -4 },
{ 4403, 10, -3 },
{ 3, 10, 0 },
{ 67932, 10, -4 },
{ 95991, 10, -4 },
{ 1597, 10, -3 },
{ 96182, 10, -4 },
{ 104651, 10, -4 },
{ 102382, 10, -4 },
{ 67932, 10, -4 },
{ 1597, 10, -3 }
},
y {
{ 45283, 10, -4 },
{ 45283, 10, -4 },
{ 35283, 10, -4 },
{ 35283, 10, -4 },
{ -17036, 10, -4 },
{ -41135, 10, -4 },
{ -9717, 10, -4 },
{ -14717, 10, -4 },
{ -14717, 10, -4 },
{ 5283, 10, -4 },
{ -24662, 10, -4 },
{ -26741, 10, -4 },
{ -18081, 10, -4 },
{ -10649, 10, -4 },
{ -31353, 10, -4 },
{ -9717, 10, -4 },
{ 283, 10, -4 },
{ 5283, 10, -4 },
{ 283, 10, -4 },
{ 5283, 10, -4 },
{ -9717, 10, -4 },
{ 283, 10, -4 },
{ 15283, 10, -4 },
{ 10283, 10, -4 },
{ -3377, 10, -4 },
{ 13944, 10, -4 },
{ 15283, 10, -4 },
{ 20283, 10, -4 },
{ 20283, 10, -4 },
{ 20283, 10, -4 },
{ 5283, 10, -4 },
{ 25283, 10, -4 },
{ 30283, 10, -4 },
{ 10283, 10, -4 },
{ 15283, 10, -4 },
{ 30283, 10, -4 },
{ 20283, 10, -4 },
{ 35283, 10, -4 },
{ 35283, 10, -4 },
{ -2244, 10, -3 },
{ -32638, 10, -4 },
{ -29263, 10, -4 },
{ -12293, 10, -4 },
{ -7005, 10, -4 },
{ -528, 10, -3 },
{ -26095, 10, -4 },
{ -33676, 10, -4 },
{ -22051, 10, -4 },
{ 3383, 10, -4 },
{ -45283, 10, -4 },
{ -12817, 10, -4 },
{ -277, 10, -4 },
{ -8746, 10, -4 },
{ -6477, 10, -4 },
{ 10844, 10, -4 },
{ 19313, 10, -4 },
{ 17044, 10, -4 },
{ 15283, 10, -4 },
{ 21483, 10, -4 },
{ 15283, 10, -4 },
{ 23383, 10, -4 },
{ -917, 10, -4 },
{ 17183, 10, -4 },
{ 33383, 10, -4 },
{ 7183, 10, -4 },
{ 9914, 10, -4 },
{ 12183, 10, -4 },
{ 20653, 10, -4 },
{ 33383, 10, -4 },
{ 23383, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
11,
13,
16,
17,
18,
19,
23,
23,
24,
24,
28,
29,
30,
31,
32,
33,
34,
36
},
aid2 {
16,
21,
15,
5,
17,
18,
19,
21,
28,
30,
29,
31,
33,
32,
36,
34,
37,
38,
37,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 843, 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 9
},
{
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 2
},
{
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 '00000371E07B31C00000000000000000000000000001600000003C60
8000000000000001D000001F00000800000E3CE19A1E3FF093081200A802377774008280293112
2009D8213874988A7072C09D919460086E8602D8C827D898C28F80000200001000000000040000
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 "N-[4-(4-fluoro-2-methyl-phenyl)-6-[4-hydroxy-2-(hydroxymet
hyl)pyrrolidin-1-yl]-3-pyridyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]prop
anamide"
},
{
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-[4-(4-fluoro-2-methylphenyl)-6-[4-hydroxy-2-(hydroxymeth
yl)-1-pyrrolidinyl]-3-pyridinyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]pro
panamide"
},
{
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-[4-(4-fluoro-2-methylphenyl)-6-[4-hydroxy-2-(hydr
oxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethyl-2-[3-(trifluoromet
hyl)phenyl]propanamide"
},
{
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-[4-(4-fluoro-2-methylphenyl)-6-[4-hydroxy-2-(hydroxymeth
yl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]pro
panamide"
},
{
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-[4-(4-fluoranyl-2-methyl-phenyl)-6-[2-(hydroxymethyl)-4-
oxidanyl-pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethyl-2-[3-(trifluoromethyl)phen
yl]propanamide"
},
{
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-[4-(4-fluoro-2-methyl-phenyl)-6-(4-hydroxy-2-methylol-py
rrolidino)-3-pyridyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H31F4N3O3/c1-17-10-20(30)8-9-23(17)24-13-26(36
-15-22(38)12-21(36)16-37)34-14-25(24)35(4)27(39)28(2,3)18-6-5-7-19(11-18)29(31
,32)33/h5-11,13-14,21-22,37-38H,12,15-16H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TUUACTFXVMDDFU-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 { 51, 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 "545.23015451"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H31F4N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "545.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC=C3)
C(F)(F)F)N4CC(CC4CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC=C3)
C(F)(F)F)N4CC(CC4CO)O"
},
{
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 { 769, 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 "545.23015451"
}
},
count {
heavy-atom 39,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}