PC-Compounds ::= {
{
id {
id cid 60187455
},
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
},
element {
br,
s,
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,
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,
2,
2,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
22,
23,
23,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33
},
aid2 {
31,
3,
6,
19,
23,
63,
24,
9,
12,
11,
24,
49,
20,
22,
10,
18,
34,
13,
20,
14,
15,
35,
13,
36,
37,
21,
16,
38,
39,
17,
40,
41,
17,
42,
43,
44,
45,
23,
46,
47,
25,
26,
27,
28,
22,
48,
24,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
29,
30,
31,
61,
32,
62,
33,
33,
64,
65
},
order {
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 6,
bottom 19,
below -1,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 10,
bottom 18,
below 34,
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
},
conformers {
{
x {
{ 44487, 10, -4 },
{ 95766, 10, -4 },
{ 100766, 10, -4 },
{ 95928, 10, -4 },
{ 35827, 10, -4 },
{ 85766, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 7993, 10, -3 },
{ 70468, 10, -4 },
{ 35827, 10, -4 },
{ 7993, 10, -3 },
{ 70468, 10, -4 },
{ 34782, 10, -4 },
{ 26691, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 83037, 10, -4 },
{ 100766, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 92822, 10, -4 },
{ 44487, 10, -4 },
{ 105766, 10, -4 },
{ 109426, 10, -4 },
{ 92106, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 86055, 10, -4 },
{ 41026, 10, -4 },
{ 85304, 10, -4 },
{ 7742, 10, -3 },
{ 40982, 10, -4 },
{ 3543, 10, -3 },
{ 21675, 10, -4 },
{ 29791, 10, -4 },
{ 26916, 10, -4 },
{ 19336, 10, -4 },
{ 14984, 10, -4 },
{ 15851, 10, -4 },
{ 76898, 10, -4 },
{ 82831, 10, -4 },
{ 61808, 10, -4 },
{ 49856, 10, -4 },
{ 9896, 10, -3 },
{ 93027, 10, -4 },
{ 111135, 10, -4 },
{ 108866, 10, -4 },
{ 100397, 10, -4 },
{ 106326, 10, -4 },
{ 114796, 10, -4 },
{ 112526, 10, -4 },
{ 95206, 10, -4 },
{ 86736, 10, -4 },
{ 89006, 10, -4 },
{ 47778, 10, -4 },
{ 75837, 10, -4 },
{ 101995, 10, -4 },
{ 75837, 10, -4 },
{ 61808, 10, -4 }
},
y {
{ -38512, 10, -4 },
{ 1488, 10, -4 },
{ -7172, 10, -4 },
{ -27632, 10, -4 },
{ 6488, 10, -4 },
{ 1488, 10, -4 },
{ 21488, 10, -4 },
{ -3512, 10, -4 },
{ -6559, 10, -4 },
{ -3512, 10, -4 },
{ 26488, 10, -4 },
{ 9535, 10, -4 },
{ 6488, 10, -4 },
{ 36433, 10, -4 },
{ 2242, 10, -3 },
{ 38512, 10, -4 },
{ 29852, 10, -4 },
{ -16065, 10, -4 },
{ 10148, 10, -4 },
{ -8512, 10, -4 },
{ 11488, 10, -4 },
{ 6488, 10, -4 },
{ -18127, 10, -4 },
{ 11488, 10, -4 },
{ 18808, 10, -4 },
{ 5148, 10, -4 },
{ 15148, 10, -4 },
{ -18512, 10, -4 },
{ -23512, 10, -4 },
{ -23512, 10, -4 },
{ -33512, 10, -4 },
{ -33512, 10, -4 },
{ -38512, 10, -4 },
{ -7521, 10, -4 },
{ 29865, 10, -4 },
{ 12627, 10, -4 },
{ 15204, 10, -4 },
{ 36433, 10, -4 },
{ 42599, 10, -4 },
{ 18776, 10, -4 },
{ 17051, 10, -4 },
{ 44409, 10, -4 },
{ 41034, 10, -4 },
{ 33496, 10, -4 },
{ 25244, 10, -4 },
{ -16938, 10, -4 },
{ -22261, 10, -4 },
{ 17688, 10, -4 },
{ 24588, 10, -4 },
{ -17253, 10, -4 },
{ -1193, 10, -3 },
{ 15708, 10, -4 },
{ 24178, 10, -4 },
{ 21908, 10, -4 },
{ -221, 10, -4 },
{ 2048, 10, -4 },
{ 10517, 10, -4 },
{ 20517, 10, -4 },
{ 18248, 10, -4 },
{ 9779, 10, -4 },
{ -20412, 10, -4 },
{ -20412, 10, -4 },
{ -28911, 10, -4 },
{ -36612, 10, -4 },
{ -44712, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
8,
8,
9,
10,
10,
13,
21,
28,
28,
29,
30,
31,
32
},
aid2 {
6,
20,
22,
18,
13,
20,
21,
22,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 712, 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 6
},
{
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 7
},
{
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 '00000371F07B30004010000000000000000000000001E20000003C40
0000000000005801C000001E0450480001AC28E1DE06328092C81202A80325725440C280202702
240898A1B864F80870F2C0D5B1946108669600C8CB9798D9F38E80000010000000000000002000
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)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclop
entyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide"
},
{
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)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclop
entyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide"
},
{
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)-4-(3-bromophenyl)-2-[(R)-tert-bu
tylsulfinyl]-N-cyclopentyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[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)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclop
entyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide"
},
{
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)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclop
entyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-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)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclop
entyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H32BrN3O3S/c1-25(2,3)33(32)29-15-17-14-20(24(3
1)27-19-9-4-5-10-19)28-23(22(17)21(29)11-12-30)16-7-6-8-18(26)13-16/h6-8,13-14
,19,21,30H,4-5,9-12,15H2,1-3H3,(H,27,31)/t21-,33-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OXGACFFOLTUNRH-GSTQUKTASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "533.13478"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H32BrN3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "534.5"
},
{
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)Br)C(=O)NC
4CCCC4"
},
{
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)Br
)C(=O)NC4CCCC4"
},
{
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 "533.13478"
}
},
count {
heavy-atom 33,
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
}
}
}