PC-Compounds ::= {
{
id {
id cid 70374524
},
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
},
element {
f,
f,
o,
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,
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,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
18,
19,
20,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32
},
aid2 {
18,
19,
17,
17,
24,
48,
30,
32,
7,
8,
10,
11,
8,
9,
33,
34,
35,
12,
36,
37,
13,
15,
14,
16,
17,
38,
39,
18,
40,
19,
41,
20,
42,
21,
43,
22,
23,
22,
44,
23,
45,
46,
47,
25,
49,
50,
26,
51,
52,
27,
53,
54,
28,
55,
56,
29,
30,
31,
57,
58,
32,
59,
60
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 9,
bottom 8,
below 33,
parity counterclockwise,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 90622, 10, -4 },
{ 99282, 10, -4 },
{ 151244, 10, -4 },
{ 54641, 10, -4 },
{ 64641, 10, -4 },
{ 59641, 10, -4 },
{ 73301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 81962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 90622, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 107942, 10, -4 },
{ 116603, 10, -4 },
{ 125263, 10, -4 },
{ 133923, 10, -4 },
{ 142583, 10, -4 },
{ 151244, 10, -4 },
{ 142583, 10, -4 },
{ 159904, 10, -4 },
{ 159904, 10, -4 },
{ 63036, 10, -4 },
{ 6439, 10, -3 },
{ 54892, 10, -4 },
{ 69316, 10, -4 },
{ 77287, 10, -4 },
{ 85947, 10, -4 },
{ 77976, 10, -4 },
{ 40611, 10, -4 },
{ 3732, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 23291, 10, -4 },
{ 99282, 10, -4 },
{ 103957, 10, -4 },
{ 111928, 10, -4 },
{ 120588, 10, -4 },
{ 112617, 10, -4 },
{ 121278, 10, -4 },
{ 129248, 10, -4 },
{ 137908, 10, -4 },
{ 129938, 10, -4 },
{ 151244, 10, -4 },
{ 137214, 10, -4 },
{ 165273, 10, -4 },
{ 165273, 10, -4 }
},
y {
{ -25, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -15, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1366, 10, -3 },
{ -0, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ -0, 10, 0 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ -0, 10, 0 },
{ 5, 10, -1 },
{ -0, 10, 0 },
{ 5, 10, -1 },
{ -0, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -0, 10, 0 },
{ -1, 10, 0 },
{ -989, 10, -4 },
{ 17646, 10, -4 },
{ 17646, 10, -4 },
{ -4749, 10, -4 },
{ -4749, 10, -4 },
{ 9749, 10, -4 },
{ 9749, 10, -4 },
{ -69, 10, -2 },
{ -12, 10, -2 },
{ -69, 10, -2 },
{ 231, 10, -2 },
{ -231, 10, -2 },
{ 312, 10, -2 },
{ -312, 10, -2 },
{ 231, 10, -2 },
{ 112, 10, -2 },
{ -4749, 10, -4 },
{ -4749, 10, -4 },
{ 9749, 10, -4 },
{ 9749, 10, -4 },
{ -4749, 10, -4 },
{ -4749, 10, -4 },
{ 9749, 10, -4 },
{ 9749, 10, -4 },
{ 112, 10, -2 },
{ -131, 10, -2 },
{ 31, 10, -2 },
{ -131, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
10,
10,
11,
11,
13,
14,
15,
16,
18,
19,
20,
21,
28,
28,
29,
31
},
aid2 {
30,
32,
9,
13,
15,
14,
16,
18,
19,
20,
21,
22,
23,
22,
23,
29,
30,
31,
32
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 578, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B21800000000000000000000018000000000000003C60
8000000000000001D000001F00100000000F00C19A0C3C8092C81000A802317754008280203102
2008D8A13864980820F2C09191842008609600C8C8071888C08F80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(3-pyridy
l)butyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(3-pyridi
nyl)butyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3
-ylbutyl)propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3
-ylbutyl)propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(3-pyridy
l)butyl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C27H28F2N2O/c28-24-10-3-8-21(16-24)27(22-9-4-11-2
5(29)17-22)18-23(27)12-13-26(32)31-15-2-1-6-20-7-5-14-30-19-20/h3-5,7-11,14,16
-17,19,23H,1-2,6,12-13,15,18H2,(H,31,32)/t23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AXPLDJNTDNUUFY-QHCPKHFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 56, 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 "434.21696985"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H28F2N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "434.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C(C1(C2=CC(=CC=C2)F)C3=CC(=CC=C3)F)CCC(=O)NCCCCC4=CN=CC=
C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1[C@@H](C1(C2=CC(=CC=C2)F)C3=CC(=CC=C3)F)CCC(=O)NCCCCC4=C
N=CC=C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 42, 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 "434.21696985"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}