PC-Compounds ::= {
{
id {
id cid 70407675
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31
},
aid2 {
20,
19,
19,
23,
53,
29,
31,
6,
7,
8,
32,
7,
11,
33,
34,
35,
9,
10,
36,
12,
15,
37,
13,
38,
39,
16,
40,
41,
14,
42,
43,
14,
44,
45,
46,
47,
17,
18,
19,
48,
49,
20,
50,
21,
51,
22,
22,
52,
54,
24,
55,
56,
25,
57,
58,
26,
59,
60,
27,
61,
62,
28,
29,
30,
63,
64,
31,
65,
66
},
order {
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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 5,
above 6,
top 7,
bottom 8,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 11,
bottom 7,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 9,
bottom 10,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 15,
below 37,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 85622, 10, -4 },
{ 76962, 10, -4 },
{ 111603, 10, -4 },
{ 54641, 10, -4 },
{ 59641, 10, -4 },
{ 49641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 68301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 68301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 76962, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 85622, 10, -4 },
{ 85622, 10, -4 },
{ 94282, 10, -4 },
{ 94282, 10, -4 },
{ 102942, 10, -4 },
{ 111603, 10, -4 },
{ 102942, 10, -4 },
{ 120263, 10, -4 },
{ 120263, 10, -4 },
{ 48652, 10, -4 },
{ 58036, 10, -4 },
{ 48564, 10, -4 },
{ 43815, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 70422, 10, -4 },
{ 74407, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 66181, 10, -4 },
{ 62196, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 71592, 10, -4 },
{ 14631, 10, -4 },
{ 87742, 10, -4 },
{ 91728, 10, -4 },
{ 83501, 10, -4 },
{ 79516, 10, -4 },
{ 96403, 10, -4 },
{ 100388, 10, -4 },
{ 92162, 10, -4 },
{ 88176, 10, -4 },
{ 111603, 10, -4 },
{ 97573, 10, -4 },
{ 125632, 10, -4 },
{ 125632, 10, -4 }
},
y {
{ -1433, 10, -3 },
{ -567, 10, -3 },
{ 933, 10, -3 },
{ 5933, 10, -3 },
{ -2933, 10, -3 },
{ -2067, 10, -3 },
{ -2067, 10, -3 },
{ -3933, 10, -3 },
{ -4433, 10, -3 },
{ -4433, 10, -3 },
{ -1567, 10, -3 },
{ -5433, 10, -3 },
{ -5433, 10, -3 },
{ -5933, 10, -3 },
{ -3933, 10, -3 },
{ -567, 10, -3 },
{ -2933, 10, -3 },
{ -4433, 10, -3 },
{ -67, 10, -3 },
{ -2433, 10, -3 },
{ -3933, 10, -3 },
{ -2933, 10, -3 },
{ 1433, 10, -3 },
{ 2433, 10, -3 },
{ 2933, 10, -3 },
{ 3933, 10, -3 },
{ 4433, 10, -3 },
{ 3933, 10, -3 },
{ 5433, 10, -3 },
{ 4433, 10, -3 },
{ 5433, 10, -3 },
{ -30935, 10, -4 },
{ -14681, 10, -4 },
{ -14564, 10, -4 },
{ -2279, 10, -3 },
{ -3623, 10, -3 },
{ -3813, 10, -3 },
{ -45407, 10, -4 },
{ -38504, 10, -4 },
{ -21496, 10, -4 },
{ -14593, 10, -4 },
{ -53254, 10, -4 },
{ -60156, 10, -4 },
{ -60156, 10, -4 },
{ -53254, 10, -4 },
{ -6408, 10, -3 },
{ -6408, 10, -3 },
{ 156, 10, -4 },
{ -6746, 10, -4 },
{ -2623, 10, -3 },
{ -5053, 10, -3 },
{ -4243, 10, -3 },
{ 1243, 10, -3 },
{ -2623, 10, -3 },
{ 8504, 10, -4 },
{ 15407, 10, -4 },
{ 30156, 10, -4 },
{ 23253, 10, -4 },
{ 23504, 10, -4 },
{ 30407, 10, -4 },
{ 45156, 10, -4 },
{ 38254, 10, -4 },
{ 3313, 10, -3 },
{ 5743, 10, -3 },
{ 4123, 10, -3 },
{ 5743, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wedge-down,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
8,
9,
15,
15,
17,
18,
20,
21,
27,
27,
28,
30
},
aid2 {
29,
31,
7,
11,
10,
15,
17,
18,
20,
21,
22,
22,
28,
29,
30,
31
}
}
}
}
}
},
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 { 555, 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 3
},
{
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 '00000371F07B21000000000000000000000018000000000000003C60
8000000000000001C000001F00100000000D00C19A0C3C8092C81000A802317754008280203102
2008D8A13864980820F2C09191842008609600C8C8071888C08E80000000000000000000000000
200000000000000000'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-(3-fluorophenyl)cyclohexyl]cyclopropyl]-N-[4-
(3-pyridyl)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-(3-fluorophenyl)cyclohexyl]cyclopropyl]-N-[4-
(3-pyridinyl)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-(3-fluorophenyl)cyclohexyl]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-(3-fluorophenyl)cyclohexyl]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-(3-fluorophenyl)cyclohexyl]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-(3-fluorophenyl)cyclohexyl]cyclopropyl]-N-[4-
(3-pyridyl)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/C27H35FN2O/c28-23-10-5-9-21(17-23)24-11-1-2-12-25
(24)26-18-22(26)13-14-27(31)30-16-4-3-7-20-8-6-15-29-19-20/h5-6,8-10,15,17,19,
22,24-26H,1-4,7,11-14,16,18H2,(H,30,31)/t22-,24?,25?,26?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QCPSALGCZZDSNW-CIOZQPGNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 63, 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 "422.27334191"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H35FN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "422.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC(C(C1)C2CC2CCC(=O)NCCCCC3=CN=CC=C3)C4=CC(=CC=C4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC(C(C1)C2C[C@@H]2CCC(=O)NCCCCC3=CN=CC=C3)C4=CC(=CC=C4)F"
},
{
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 "422.27334191"
}
},
count {
heavy-atom 31,
atom-chiral 4,
atom-chiral-def 1,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}