PC-Compounds ::= {
{
id {
id cid 60193604
},
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
},
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,
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,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32
},
aid2 {
30,
3,
6,
18,
23,
60,
22,
9,
15,
10,
22,
45,
19,
21,
11,
17,
33,
12,
13,
34,
16,
19,
14,
35,
36,
14,
37,
38,
41,
42,
16,
39,
40,
20,
23,
43,
44,
24,
25,
26,
27,
21,
46,
22,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
28,
29,
30,
58,
31,
59,
32,
32,
61,
62
},
order {
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 6,
bottom 18,
below -1,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 11,
bottom 17,
below 33,
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
},
conformers {
{
x {
{ 40908, 10, -4 },
{ 92187, 10, -4 },
{ 97187, 10, -4 },
{ 92349, 10, -4 },
{ 32247, 10, -4 },
{ 82187, 10, -4 },
{ 40908, 10, -4 },
{ 49568, 10, -4 },
{ 76351, 10, -4 },
{ 32247, 10, -4 },
{ 66888, 10, -4 },
{ 29659, 10, -4 },
{ 22588, 10, -4 },
{ 2, 10, 0 },
{ 76351, 10, -4 },
{ 66888, 10, -4 },
{ 79457, 10, -4 },
{ 97187, 10, -4 },
{ 58228, 10, -4 },
{ 58228, 10, -4 },
{ 49568, 10, -4 },
{ 40908, 10, -4 },
{ 89242, 10, -4 },
{ 102187, 10, -4 },
{ 105847, 10, -4 },
{ 88526, 10, -4 },
{ 58228, 10, -4 },
{ 49568, 10, -4 },
{ 66888, 10, -4 },
{ 49568, 10, -4 },
{ 66888, 10, -4 },
{ 58228, 10, -4 },
{ 82476, 10, -4 },
{ 31438, 10, -4 },
{ 35648, 10, -4 },
{ 28055, 10, -4 },
{ 166, 10, -2 },
{ 24193, 10, -4 },
{ 81724, 10, -4 },
{ 7384, 10, -3 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 73319, 10, -4 },
{ 79252, 10, -4 },
{ 46277, 10, -4 },
{ 58228, 10, -4 },
{ 9538, 10, -3 },
{ 89448, 10, -4 },
{ 107556, 10, -4 },
{ 105287, 10, -4 },
{ 96817, 10, -4 },
{ 102747, 10, -4 },
{ 111216, 10, -4 },
{ 108947, 10, -4 },
{ 91626, 10, -4 },
{ 83157, 10, -4 },
{ 85426, 10, -4 },
{ 44199, 10, -4 },
{ 72258, 10, -4 },
{ 98416, 10, -4 },
{ 72258, 10, -4 },
{ 58228, 10, -4 }
},
y {
{ -3733, 10, -3 },
{ 267, 10, -3 },
{ -599, 10, -3 },
{ -2645, 10, -3 },
{ 767, 10, -3 },
{ 267, 10, -3 },
{ 2267, 10, -3 },
{ -233, 10, -3 },
{ -5377, 10, -4 },
{ 2767, 10, -3 },
{ -233, 10, -3 },
{ 3733, 10, -3 },
{ 25082, 10, -4 },
{ 34741, 10, -4 },
{ 10718, 10, -4 },
{ 767, 10, -3 },
{ -14882, 10, -4 },
{ 11331, 10, -4 },
{ -733, 10, -3 },
{ 1267, 10, -3 },
{ 767, 10, -3 },
{ 1267, 10, -3 },
{ -16944, 10, -4 },
{ 19991, 10, -4 },
{ 6331, 10, -4 },
{ 16331, 10, -4 },
{ -1733, 10, -3 },
{ -2233, 10, -3 },
{ -2233, 10, -3 },
{ -3233, 10, -3 },
{ -3233, 10, -3 },
{ -3733, 10, -3 },
{ -6339, 10, -4 },
{ 21523, 10, -4 },
{ 38934, 10, -4 },
{ 43318, 10, -4 },
{ 23478, 10, -4 },
{ 19093, 10, -4 },
{ 1381, 10, -3 },
{ 16387, 10, -4 },
{ 4073, 10, -3 },
{ 33137, 10, -4 },
{ -15756, 10, -4 },
{ -21079, 10, -4 },
{ 2577, 10, -3 },
{ 1887, 10, -3 },
{ -16071, 10, -4 },
{ -10748, 10, -4 },
{ 16891, 10, -4 },
{ 2536, 10, -3 },
{ 23091, 10, -4 },
{ 961, 10, -4 },
{ 3231, 10, -4 },
{ 117, 10, -2 },
{ 217, 10, -2 },
{ 19431, 10, -4 },
{ 10961, 10, -4 },
{ -1923, 10, -3 },
{ -1923, 10, -3 },
{ -27728, 10, -4 },
{ -3543, 10, -3 },
{ -4353, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
8,
8,
9,
11,
11,
16,
20,
27,
27,
28,
29,
30,
31
},
aid2 {
6,
19,
21,
17,
16,
19,
20,
21,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 699, 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 '00000371E07B30004010000000000000000000006001600000003C40
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-cyclob
utyl-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-cyclob
utyl-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-cyclobutyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]p
yridine-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-cyclob
utyl-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-cyclob
utyl-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-cyclob
utyl-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/C24H30BrN3O3S/c1-24(2,3)32(31)28-14-16-13-19(23(3
0)26-18-8-5-9-18)27-22(21(16)20(28)10-11-29)15-6-4-7-17(25)12-15/h4,6-7,12-13,
18,20,29H,5,8-11,14H2,1-3H3,(H,26,30)/t20-,32-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YENQDHLDSDIPOQ-QTYPKTMWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "519.11913"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H30BrN3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "520.5"
},
{
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
4CCC4"
},
{
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)NC4CCC4"
},
{
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 "519.11913"
}
},
count {
heavy-atom 32,
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
}
}
}