PC-Compounds ::= {
{
id {
id cid 44216236
},
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
},
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,
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,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
28,
29,
30,
30,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41
},
aid2 {
37,
31,
31,
31,
32,
32,
32,
16,
35,
68,
36,
69,
16,
21,
26,
27,
33,
34,
27,
29,
15,
16,
17,
18,
19,
20,
42,
43,
44,
45,
46,
47,
22,
48,
23,
49,
24,
29,
25,
32,
25,
31,
28,
30,
50,
51,
52,
53,
28,
54,
55,
37,
38,
35,
56,
57,
36,
58,
59,
60,
61,
62,
63,
39,
40,
64,
41,
65,
41,
66,
67
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 71962, 10, -4 },
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 55981, 10, -4 },
{ 62181, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 29781, 10, -4 },
{ 35981, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 }
},
y {
{ 1873, 10, -3 },
{ -5627, 10, -3 },
{ -5993, 10, -3 },
{ -4261, 10, -3 },
{ -5627, 10, -3 },
{ -5993, 10, -3 },
{ -4261, 10, -3 },
{ -627, 10, -3 },
{ 5373, 10, -3 },
{ 5373, 10, -3 },
{ -627, 10, -3 },
{ 3373, 10, -3 },
{ 1873, 10, -3 },
{ -2127, 10, -3 },
{ -3127, 10, -3 },
{ -1127, 10, -3 },
{ -2127, 10, -3 },
{ -2127, 10, -3 },
{ -3627, 10, -3 },
{ -3627, 10, -3 },
{ 373, 10, -3 },
{ -4627, 10, -3 },
{ -4627, 10, -3 },
{ 873, 10, -3 },
{ -5127, 10, -3 },
{ -1127, 10, -3 },
{ 2373, 10, -3 },
{ 1873, 10, -3 },
{ 873, 10, -3 },
{ 373, 10, -3 },
{ -5127, 10, -3 },
{ -5127, 10, -3 },
{ 3873, 10, -3 },
{ 3873, 10, -3 },
{ 4873, 10, -3 },
{ 4873, 10, -3 },
{ 873, 10, -3 },
{ -627, 10, -3 },
{ 373, 10, -3 },
{ -1127, 10, -3 },
{ -627, 10, -3 },
{ -2747, 10, -3 },
{ -2127, 10, -3 },
{ -1507, 10, -3 },
{ -1507, 10, -3 },
{ -2127, 10, -3 },
{ -2747, 10, -3 },
{ -3317, 10, -3 },
{ -3317, 10, -3 },
{ -5747, 10, -3 },
{ -16639, 10, -4 },
{ -1437, 10, -3 },
{ -5901, 10, -4 },
{ 2183, 10, -3 },
{ 563, 10, -3 },
{ 39807, 10, -4 },
{ 32904, 10, -4 },
{ 32904, 10, -4 },
{ 39807, 10, -4 },
{ 47654, 10, -4 },
{ 54556, 10, -4 },
{ 54556, 10, -4 },
{ 47654, 10, -4 },
{ -937, 10, -3 },
{ 683, 10, -3 },
{ -1747, 10, -3 },
{ -937, 10, -3 },
{ 5993, 10, -3 },
{ 5993, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
15,
15,
19,
20,
21,
21,
22,
23,
24,
27,
30,
30,
37,
38,
39,
40
},
aid2 {
27,
29,
19,
20,
22,
23,
24,
29,
25,
25,
28,
28,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 833, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B31C00400000000000000000000000000000000003C60
8000000000000001D000001F02000800000E0AE19A363FF093081200A802377774008280293117
2009D8213876988A7072C19F91942008688602D8C8271888C08F80000200000100000000040000
020000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)-3-pyrid
yl]-2-[3,5-bis(trifluoromethyl)phenyl]-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 "2021.10.14"
},
value sval "N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)-3-pyrid
inyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)p
yridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)pyridin-
3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)pyridin-
3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)-3-pyrid
yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H28ClF6N3O3/c1-26(2,17-12-18(27(30,31)32)14-19
(13-17)28(33,34)35)25(41)37(3)23-16-36-24(38(8-10-39)9-11-40)15-21(23)20-6-4-5
-7-22(20)29/h4-7,12-16,39-40H,8-11H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YWZQUYZSHQQYRQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 58, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "603.1723384"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H28ClF6N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "604.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
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)N(CCO)CCO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
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)N(CCO)CCO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 769, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "603.1723384"
}
},
count {
heavy-atom 41,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}