PC-Compounds ::= {
{
id {
id cid 46889698
},
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 {
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,
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,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
21,
21,
22,
22,
23,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
40,
40,
41,
41,
42
},
aid2 {
35,
38,
38,
38,
39,
39,
39,
15,
51,
18,
53,
24,
14,
17,
19,
19,
25,
23,
24,
30,
15,
18,
43,
16,
44,
17,
45,
46,
47,
48,
49,
50,
20,
22,
52,
24,
26,
27,
28,
23,
29,
25,
54,
31,
32,
55,
56,
57,
58,
59,
60,
35,
36,
61,
62,
63,
33,
64,
34,
65,
37,
39,
37,
38,
40,
41,
66,
67,
42,
68,
42,
69,
70
},
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,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 11,
top 15,
bottom 18,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 16,
bottom 14,
below 44,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 71962, 10, -4 },
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 43763, 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 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 45581, 10, -4 },
{ 52456, 10, -4 },
{ 65706, 10, -4 },
{ 58993, 10, -4 },
{ 65831, 10, -4 },
{ 68395, 10, -4 },
{ 32155, 10, -4 },
{ 39951, 10, -4 },
{ 46285, 10, -4 },
{ 68671, 10, -4 },
{ 23712, 10, -4 },
{ 40611, 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 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 66592, 10, -4 },
{ 45981, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ 17259, 10, -4 },
{ -57741, 10, -4 },
{ -61401, 10, -4 },
{ -44081, 10, -4 },
{ -57741, 10, -4 },
{ -61401, 10, -4 },
{ -44081, 10, -4 },
{ 55737, 10, -4 },
{ 41738, 10, -4 },
{ -7741, 10, -4 },
{ 32259, 10, -4 },
{ 17259, 10, -4 },
{ -7741, 10, -4 },
{ 38137, 10, -4 },
{ 47647, 10, -4 },
{ 47647, 10, -4 },
{ 38137, 10, -4 },
{ 35046, 10, -4 },
{ 22259, 10, -4 },
{ 17259, 10, -4 },
{ -22741, 10, -4 },
{ 7259, 10, -4 },
{ 2259, 10, -4 },
{ -12741, 10, -4 },
{ 7259, 10, -4 },
{ -32741, 10, -4 },
{ -22741, 10, -4 },
{ -22741, 10, -4 },
{ 2259, 10, -4 },
{ -12741, 10, -4 },
{ -37741, 10, -4 },
{ -37741, 10, -4 },
{ -47741, 10, -4 },
{ -47741, 10, -4 },
{ 7259, 10, -4 },
{ -7741, 10, -4 },
{ -52741, 10, -4 },
{ -52741, 10, -4 },
{ -52741, 10, -4 },
{ 2259, 10, -4 },
{ -12741, 10, -4 },
{ -7741, 10, -4 },
{ 32013, 10, -4 },
{ 53172, 10, -4 },
{ 48936, 10, -4 },
{ 53813, 10, -4 },
{ 32767, 10, -4 },
{ 40658, 10, -4 },
{ 31229, 10, -4 },
{ 29572, 10, -4 },
{ 61401, 10, -4 },
{ 20359, 10, -4 },
{ 39822, 10, -4 },
{ 4159, 10, -4 },
{ -28941, 10, -4 },
{ -22741, 10, -4 },
{ -16541, 10, -4 },
{ -16541, 10, -4 },
{ -22741, 10, -4 },
{ -28941, 10, -4 },
{ -1811, 10, -3 },
{ -15841, 10, -4 },
{ -7372, 10, -4 },
{ -34641, 10, -4 },
{ -34641, 10, -4 },
{ -10841, 10, -4 },
{ -58941, 10, -4 },
{ 5359, 10, -4 },
{ -18941, 10, -4 },
{ -10841, 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,
15,
19,
20,
22,
23,
26,
26,
29,
29,
31,
32,
33,
34,
35,
36,
40,
41
},
aid2 {
19,
25,
18,
8,
20,
22,
23,
25,
31,
32,
35,
36,
33,
34,
37,
37,
40,
41,
42,
42
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 915, 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 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 '00000371E07B31C00400000000000000000000000001600000003C60
8000000000000001D000001F02000800000E3EE19A363FF093081200A802377774008280293117
2009D8213876988A7072C19F919460086F8602D8C8279898C28F80000200000100000000040000
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
-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)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
-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-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-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)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
-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)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
-[(2R,3S)-2-(hydroxymethyl)-3-oxidanyl-pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimet
hyl-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
-[(2R,3S)-3-hydroxy-2-methylol-pyrrolidino]-3-pyridyl]-N,2-dimethyl-propionami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H28ClF6N3O3/c1-27(2,16-10-17(28(31,32)33)12-18
(11-16)29(34,35)36)26(42)38(3)22-14-37-25(39-9-8-24(41)23(39)15-40)13-20(22)19
-6-4-5-7-21(19)30/h4-7,10-14,23-24,40-41H,8-9,15H2,1-3H3/t23-,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HATNRBQJMSRMEP-RPWUZVMVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 67, 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 "615.1723384"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H28ClF6N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "616.0"
},
{
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)N4CCC(C4CO)O"
},
{
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)N4CC[C@@H]([C@H]4CO)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 "615.1723384"
}
},
count {
heavy-atom 42,
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
}
}
}