PC-Compounds ::= {
{
id {
id cid 51361581
},
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
},
element {
s,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
3,
4,
5,
7,
7,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
27,
27,
29,
29,
30,
30,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
37,
38,
38,
39
},
aid2 {
6,
9,
17,
36,
36,
36,
37,
20,
59,
28,
12,
14,
18,
24,
28,
33,
62,
13,
16,
40,
15,
18,
15,
41,
42,
19,
20,
43,
44,
21,
22,
23,
25,
24,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
28,
26,
27,
29,
57,
30,
58,
31,
32,
31,
60,
61,
34,
35,
36,
63,
64,
37,
65,
38,
66,
39,
39,
67,
68
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 6,
top 9,
bottom 17,
below -1,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 13,
bottom 16,
below 40,
parity clockwise,
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
},
conformers {
{
x {
{ 9726, 10, -3 },
{ 3732, 10, -3 },
{ 2732, 10, -3 },
{ 4732, 10, -3 },
{ 2, 10, 0 },
{ 10226, 10, -3 },
{ 97422, 10, -4 },
{ 3732, 10, -3 },
{ 8726, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 81424, 10, -4 },
{ 71962, 10, -4 },
{ 81424, 10, -4 },
{ 71962, 10, -4 },
{ 8453, 10, -3 },
{ 10226, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 94315, 10, -4 },
{ 10726, 10, -3 },
{ 11092, 10, -3 },
{ 936, 10, -2 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 87549, 10, -4 },
{ 86798, 10, -4 },
{ 78913, 10, -4 },
{ 78392, 10, -4 },
{ 84325, 10, -4 },
{ 63301, 10, -4 },
{ 100454, 10, -4 },
{ 94521, 10, -4 },
{ 112629, 10, -4 },
{ 11036, 10, -3 },
{ 10189, 10, -3 },
{ 10782, 10, -3 },
{ 116289, 10, -4 },
{ 11402, 10, -3 },
{ 967, 10, -2 },
{ 8823, 10, -3 },
{ 905, 10, -2 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 103489, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 5135, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 5, 10, -1 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -3, 10, 0 },
{ -366, 10, -3 },
{ -2412, 10, -3 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -0, 10, 0 },
{ 25, 10, -1 },
{ -3047, 10, -4 },
{ -0, 10, 0 },
{ 13047, 10, -4 },
{ 1, 10, 0 },
{ -12552, 10, -4 },
{ 1366, 10, -3 },
{ -5, 10, -1 },
{ 15, 10, -1 },
{ -14615, 10, -4 },
{ 2232, 10, -3 },
{ 866, 10, -3 },
{ 1866, 10, -3 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ 15, 10, -1 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ -45, 10, -1 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ -5, 10, 0 },
{ -45, 10, -1 },
{ -4009, 10, -4 },
{ 1614, 10, -3 },
{ 18716, 10, -4 },
{ -13426, 10, -4 },
{ -18749, 10, -4 },
{ 212, 10, -2 },
{ -13741, 10, -4 },
{ -8418, 10, -4 },
{ 1922, 10, -3 },
{ 2769, 10, -3 },
{ 2542, 10, -3 },
{ 3291, 10, -4 },
{ 556, 10, -3 },
{ 1403, 10, -3 },
{ 2403, 10, -3 },
{ 2176, 10, -3 },
{ 13291, 10, -4 },
{ -169, 10, -2 },
{ -169, 10, -2 },
{ -25398, 10, -4 },
{ -331, 10, -2 },
{ -412, 10, -2 },
{ 281, 10, -2 },
{ 31077, 10, -4 },
{ 24174, 10, -4 },
{ -238, 10, -2 },
{ -481, 10, -2 },
{ -562, 10, -2 },
{ -481, 10, -2 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
10,
10,
12,
13,
13,
15,
19,
25,
25,
26,
27,
29,
30,
32,
32,
34,
35,
37,
38
},
aid2 {
17,
18,
24,
16,
15,
18,
19,
24,
26,
27,
29,
30,
31,
31,
34,
35,
37,
38,
39,
39
}
}
}
}
}
},
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 { 87, 10, 1 }
},
{
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 10
},
{
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 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 '00000371E07B31C04000000000000000000000000001600000003C60
8000000000005801D000001F04104800000C28E1DE1E328092C81202A80325725440C280202702
200898A1B864D80870F2C0D5B1946108668600C8C98798D9F38E80000200000000000000040000
000000000000000000'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 "(3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(
2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-c
arboxamide"
},
{
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 "(3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(
2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-c
arboxamide"
},
{
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 "(3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophen
yl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrro
lo[3,4-c]pyridine-6-carboxamide"
},
{
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 "(3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(
2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-c
arboxamide"
},
{
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 "(3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(
2-hydroxyethyl)-N-[2,2,2-tris(fluoranyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridi
ne-6-carboxamide"
},
{
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 "(3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(
2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-c
arboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H29F4N3O3S/c1-27(2,3)39(38)35-15-20-14-22(26(3
7)33-16-28(30,31)32)34-25(24(20)23(35)10-11-36)19-8-4-6-17(12-19)18-7-5-9-21(2
9)13-18/h4-9,12-14,23,36H,10-11,15-16H2,1-3H3,(H,33,37)/t23-,39?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WZDAFVZLMKVKDS-YBXHNAATSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "563.18657562"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H29F4N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "563.6"
},
{
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)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C4=CC(=CC=
C4)F)C(=O)NCC(F)(F)F"
},
{
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)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(
=CC=C4)F)C(=O)NCC(F)(F)F"
},
{
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 { 102, 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 "563.18657562"
}
},
count {
heavy-atom 39,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}