PC-Compounds ::= {
{
id {
id cid 46889697
},
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,
71,
72,
73,
74,
75,
76
},
element {
cl,
f,
f,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
23,
23,
24,
24,
24,
25,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
41,
41,
44
},
aid2 {
35,
42,
42,
42,
43,
43,
43,
16,
24,
18,
28,
26,
14,
17,
19,
19,
25,
22,
26,
32,
15,
18,
45,
16,
46,
47,
17,
48,
49,
50,
51,
52,
20,
21,
53,
22,
29,
25,
26,
27,
30,
31,
54,
55,
56,
57,
33,
34,
58,
59,
60,
35,
36,
61,
62,
63,
64,
65,
66,
67,
68,
69,
37,
70,
38,
71,
40,
41,
72,
39,
43,
39,
42,
73,
44,
74,
44,
75,
76
},
order {
single,
single,
single,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 11,
top 15,
bottom 18,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 8,
top 17,
bottom 15,
below 48,
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 65519, 10, -4 },
{ 29609, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 46551, 10, -4 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 62731, 10, -4 },
{ 3704, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 61452, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 20098, 10, -4 },
{ 71962, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 45581, 10, -4 },
{ 50289, 10, -4 },
{ 43576, 10, -4 },
{ 65765, 10, -4 },
{ 65831, 10, -4 },
{ 68395, 10, -4 },
{ 32155, 10, -4 },
{ 39951, 10, -4 },
{ 68671, 10, -4 },
{ 67116, 10, -4 },
{ 5893, 10, -3 },
{ 55788, 10, -4 },
{ 40611, 10, -4 },
{ 18182, 10, -4 },
{ 14202, 10, -4 },
{ 22014, 10, -4 },
{ 55981, 10, -4 },
{ 62181, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 29781, 10, -4 },
{ 35981, 10, -4 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 66592, 10, -4 },
{ 45981, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ 15523, 10, -4 },
{ -59477, 10, -4 },
{ -63137, 10, -4 },
{ -45817, 10, -4 },
{ -59477, 10, -4 },
{ -63137, 10, -4 },
{ -45817, 10, -4 },
{ 54002, 10, -4 },
{ 40002, 10, -4 },
{ -9477, 10, -4 },
{ 30523, 10, -4 },
{ 15523, 10, -4 },
{ -9477, 10, -4 },
{ 36401, 10, -4 },
{ 45912, 10, -4 },
{ 45912, 10, -4 },
{ 36401, 10, -4 },
{ 33311, 10, -4 },
{ 20523, 10, -4 },
{ 15523, 10, -4 },
{ 5523, 10, -4 },
{ 523, 10, -4 },
{ -24477, 10, -4 },
{ 63137, 10, -4 },
{ 5523, 10, -4 },
{ -14477, 10, -4 },
{ -34477, 10, -4 },
{ 36912, 10, -4 },
{ 523, 10, -4 },
{ -24477, 10, -4 },
{ -24477, 10, -4 },
{ -14477, 10, -4 },
{ -39477, 10, -4 },
{ -39477, 10, -4 },
{ 5523, 10, -4 },
{ -9477, 10, -4 },
{ -49477, 10, -4 },
{ -49477, 10, -4 },
{ -54477, 10, -4 },
{ 523, 10, -4 },
{ -14477, 10, -4 },
{ -54477, 10, -4 },
{ -54477, 10, -4 },
{ -9477, 10, -4 },
{ 30277, 10, -4 },
{ 52078, 10, -4 },
{ 47201, 10, -4 },
{ 44942, 10, -4 },
{ 31032, 10, -4 },
{ 38923, 10, -4 },
{ 29494, 10, -4 },
{ 27836, 10, -4 },
{ 18623, 10, -4 },
{ 65659, 10, -4 },
{ 68801, 10, -4 },
{ 60615, 10, -4 },
{ 2423, 10, -4 },
{ 42808, 10, -4 },
{ 34996, 10, -4 },
{ 31015, 10, -4 },
{ -30677, 10, -4 },
{ -24477, 10, -4 },
{ -18277, 10, -4 },
{ -18277, 10, -4 },
{ -24477, 10, -4 },
{ -30677, 10, -4 },
{ -19846, 10, -4 },
{ -17577, 10, -4 },
{ -9108, 10, -4 },
{ -36377, 10, -4 },
{ -36377, 10, -4 },
{ -12577, 10, -4 },
{ -60677, 10, -4 },
{ 3623, 10, -4 },
{ -20677, 10, -4 },
{ -12577, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
14,
16,
19,
20,
21,
22,
27,
27,
29,
29,
33,
34,
35,
36,
37,
38,
40,
41
},
aid2 {
19,
25,
18,
8,
20,
21,
22,
25,
33,
34,
35,
36,
37,
38,
40,
41,
39,
39,
44,
44
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 947, 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 11
},
{
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 0
},
{
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 8
},
{
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 '00000371F07B31C00400000000000000000000000001600000003C60
8000000000000001D000001F02000000000E3EE19A363FF093081400A802377774008280293117
2009D8213876988A6072C19F919520086E8602D8C827D898C28F80000200000100000000040000
020000000000000000'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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6
-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-pyridyl]-N,2-dimethyl-
propanamide"
},
{
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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6
-[(2S,4R)-4-methoxy-2-(methoxymethyl)-1-pyrrolidinyl]-3-pyridinyl]-N,2-dimethy
lpropanamide"
},
{
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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chloroph
enyl)-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyri
din-3-yl]-N,2-dimethylpropanamide"
},
{
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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6
-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethy
lpropanamide"
},
{
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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6
-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethy
l-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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6
-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidino]-3-pyridyl]-N,2-dimethyl-prop
ionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H32ClF6N3O3/c1-29(2,18-10-19(30(33,34)35)12-20
(11-18)31(36,37)38)28(42)40(3)26-15-39-27(14-24(26)23-8-6-7-9-25(23)32)41-16-2
2(44-5)13-21(41)17-43-4/h6-12,14-15,21-22H,13,16-17H2,1-5H3/t21-,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NBVJDXUVAJKVDC-FCHUYYIVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 72, 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 "643.2036386"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H32ClF6N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "644.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C
2C3=CC=CC=C3Cl)N4CC(CC4COC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C
2C3=CC=CC=C3Cl)N4C[C@@H](C[C@H]4COC)OC"
},
{
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 { 549, 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 "643.2036386"
}
},
count {
heavy-atom 44,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}