PC-Compounds ::= {
{
id {
id cid 60187679
},
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,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
3,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
2,
5,
13,
16,
53,
22,
8,
10,
14,
20,
22,
28,
55,
9,
12,
34,
11,
14,
11,
35,
36,
15,
16,
37,
38,
17,
18,
19,
21,
20,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
22,
23,
24,
25,
51,
26,
52,
27,
29,
27,
54,
56,
30,
57,
58,
31,
59,
32,
60,
61,
33,
62,
63,
64,
65,
66,
67,
68
},
order {
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 13,
bottom 5,
below -1,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 12,
bottom 9,
below 34,
parity counterclockwise,
type tetrahedral
},
planar {
left 29,
ltop 25,
lbottom 59,
right 31,
rtop 62,
rbottom 33,
parity opposite,
type planar
}
},
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 {
{ 886, 10, -2 },
{ 936, 10, -2 },
{ 88762, 10, -4 },
{ 2866, 10, -3 },
{ 786, 10, -2 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 72764, 10, -4 },
{ 63301, 10, -4 },
{ 72764, 10, -4 },
{ 63301, 10, -4 },
{ 7587, 10, -3 },
{ 936, 10, -2 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 85655, 10, -4 },
{ 986, 10, -2 },
{ 10226, 10, -3 },
{ 84939, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 78888, 10, -4 },
{ 78137, 10, -4 },
{ 70253, 10, -4 },
{ 69732, 10, -4 },
{ 75664, 10, -4 },
{ 54641, 10, -4 },
{ 91793, 10, -4 },
{ 85861, 10, -4 },
{ 103969, 10, -4 },
{ 1017, 10, -2 },
{ 9323, 10, -3 },
{ 9916, 10, -3 },
{ 107629, 10, -4 },
{ 10536, 10, -3 },
{ 88039, 10, -4 },
{ 7957, 10, -3 },
{ 81839, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 94828, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 54641, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 31951, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 4269, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 }
},
y {
{ 75, 10, -2 },
{ -116, 10, -3 },
{ -2162, 10, -3 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ -547, 10, -4 },
{ 25, 10, -2 },
{ 15547, 10, -4 },
{ 125, 10, -2 },
{ -10052, 10, -4 },
{ 1616, 10, -3 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -12115, 10, -4 },
{ 2482, 10, -3 },
{ 1116, 10, -3 },
{ 2116, 10, -3 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ 425, 10, -2 },
{ -425, 10, -2 },
{ 475, 10, -2 },
{ -475, 10, -2 },
{ -1509, 10, -4 },
{ 1864, 10, -3 },
{ 21216, 10, -4 },
{ -10926, 10, -4 },
{ -16249, 10, -4 },
{ 237, 10, -2 },
{ -11241, 10, -4 },
{ -5918, 10, -4 },
{ 2172, 10, -3 },
{ 3019, 10, -3 },
{ 2792, 10, -3 },
{ 5791, 10, -4 },
{ 806, 10, -3 },
{ 1653, 10, -3 },
{ 2653, 10, -3 },
{ 2426, 10, -3 },
{ 15791, 10, -4 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ -22898, 10, -4 },
{ -306, 10, -2 },
{ 306, 10, -2 },
{ -387, 10, -2 },
{ 33577, 10, -4 },
{ 26674, 10, -4 },
{ -294, 10, -2 },
{ 41423, 10, -4 },
{ 48326, 10, -4 },
{ -456, 10, -2 },
{ 52869, 10, -4 },
{ 506, 10, -2 },
{ 42131, 10, -4 },
{ -42131, 10, -4 },
{ -506, 10, -2 },
{ -52869, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
6,
6,
8,
9,
9,
11,
15,
21,
21,
23,
24,
25,
26
},
aid2 {
5,
14,
20,
12,
11,
14,
15,
20,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 707, 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 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 "2021.05.07"
},
value binary '00000371F07B30004000000000000000000000000001600000003C40
0000000000005801C000001E04104800000C28E1DE06328092C81202A80325725440C280202702
200898A1B864D80870F2C0D5B1946108669600C8C98798D9F38E80000200000000000000040000
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 "(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(
E)-prop-1-enyl]phenyl]-N-propyl-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 "(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(
E)-prop-1-enyl]phenyl]-N-propyl-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 "(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-
hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-N-propyl-1,3-dihydro
pyrrolo[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 "(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(
E)-prop-1-enyl]phenyl]-N-propyl-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 "(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(
E)-prop-1-enyl]phenyl]-N-propyl-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 "(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(
E)-prop-1-enyl]phenyl]-N-propyl-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/C26H35N3O3S/c1-6-9-18-10-8-11-19(15-18)24-23-20(1
6-21(28-24)25(31)27-13-7-2)17-29(22(23)12-14-30)33(32)26(3,4)5/h6,8-11,15-16,2
2,30H,7,12-14,17H2,1-5H3,(H,27,31)/b9-6+/t22-,33-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AESLDUZSDOCEOD-FWRJFUHLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "469.23991316"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H35N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "469.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)C1=NC(=C2C(N(CC2=C1)S(=O)C(C)(C)C)CCO)C3=CC=CC(=C
3)C=CC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)C1=NC(=C2[C@@H](N(CC2=C1)[S@@](=O)C(C)(C)C)CCO)C3
=CC=CC(=C3)/C=C/C"
},
{
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 "469.23991316"
}
},
count {
heavy-atom 33,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}