PC-Compounds ::= {
{
id {
id cid 54649334
},
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 {
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,
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,
29,
30,
30,
31,
31,
32,
32,
32
},
aid2 {
2,
5,
13,
16,
52,
22,
8,
10,
14,
20,
22,
28,
29,
9,
12,
33,
11,
14,
11,
34,
35,
15,
16,
36,
37,
17,
18,
19,
21,
20,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
22,
23,
24,
25,
50,
26,
51,
27,
30,
27,
53,
54,
55,
56,
57,
58,
59,
60,
31,
61,
32,
62,
63,
64,
65
},
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,
single,
single,
single,
double,
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 33,
parity counterclockwise,
type tetrahedral
},
planar {
left 30,
ltop 25,
lbottom 61,
right 31,
rtop 62,
rbottom 32,
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
},
conformers {
{
x {
{ 79939, 10, -4 },
{ 84939, 10, -4 },
{ 80102, 10, -4 },
{ 2, 10, 0 },
{ 69939, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 6721, 10, -3 },
{ 84939, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 76995, 10, -4 },
{ 89939, 10, -4 },
{ 936, 10, -2 },
{ 76279, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 70228, 10, -4 },
{ 69477, 10, -4 },
{ 61593, 10, -4 },
{ 61072, 10, -4 },
{ 67004, 10, -4 },
{ 45981, 10, -4 },
{ 83133, 10, -4 },
{ 77201, 10, -4 },
{ 95309, 10, -4 },
{ 93039, 10, -4 },
{ 8457, 10, -3 },
{ 905, 10, -2 },
{ 98969, 10, -4 },
{ 967, 10, -2 },
{ 79379, 10, -4 },
{ 7091, 10, -3 },
{ 73179, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 86168, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 4042, 10, -3 },
{ 4269, 10, -3 },
{ 3422, 10, -3 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 15, 10, -1 },
{ 634, 10, -3 },
{ -1412, 10, -3 },
{ 2, 10, 0 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 35, 10, -1 },
{ 6953, 10, -4 },
{ 1, 10, 0 },
{ 23047, 10, -4 },
{ 2, 10, 0 },
{ -2553, 10, -4 },
{ 2366, 10, -3 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ -4615, 10, -4 },
{ 3232, 10, -3 },
{ 1866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ 5991, 10, -4 },
{ 2614, 10, -3 },
{ 28716, 10, -4 },
{ -3426, 10, -4 },
{ -8749, 10, -4 },
{ 312, 10, -2 },
{ -3741, 10, -4 },
{ 1582, 10, -4 },
{ 2922, 10, -3 },
{ 3769, 10, -3 },
{ 3542, 10, -3 },
{ 13291, 10, -4 },
{ 1556, 10, -3 },
{ 2403, 10, -3 },
{ 3403, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ -69, 10, -2 },
{ -69, 10, -2 },
{ -15398, 10, -4 },
{ -231, 10, -2 },
{ -312, 10, -2 },
{ 45369, 10, -4 },
{ 431, 10, -2 },
{ 34631, 10, -4 },
{ 34631, 10, -4 },
{ 431, 10, -2 },
{ 45369, 10, -4 },
{ -219, 10, -2 },
{ -381, 10, -2 },
{ -34631, 10, -4 },
{ -431, 10, -2 },
{ -45369, 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 { 705, 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 1
},
{
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 '00000371F07B30004000000000000000000000000001600000003C40
0000000000005801C000001E04004800000C28E1DE06328093081202A80325725440C280202702
20089821B864D80870F2C0D5B1946108668200C8C98798D9F38E80000200000000000000040000
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)-N,N-dim
ethyl-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbox
amide"
},
{
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)-N,N-dim
ethyl-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbox
amide"
},
{
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)-N,N-dimethyl-4-[3-[(E)-prop-1-enyl]phenyl]-
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 "(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dim
ethyl-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbox
amide"
},
{
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)-N,N-dim
ethyl-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbox
amide"
},
{
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)-N,N-dim
ethyl-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbox
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H33N3O3S/c1-7-9-17-10-8-11-18(14-17)23-22-19(1
5-20(26-23)24(30)27(5)6)16-28(21(22)12-13-29)32(31)25(2,3)4/h7-11,14-15,21,29H
,12-13,16H2,1-6H3/b9-7+/t21-,32-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RNMVFZAVZZIVNY-IMZODUIDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.22426310"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H33N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CC1=CC(=CC=C1)C2=C3C(N(CC3=CC(=N2)C(=O)N(C)C)S(=O)C(C)(
C)C)CCO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C=C/C1=CC(=CC=C1)C2=C3[C@@H](N(CC3=CC(=N2)C(=O)N(C)C)[S@
@](=O)C(C)(C)C)CCO"
},
{
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 { 93, 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 "455.22426310"
}
},
count {
heavy-atom 32,
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
}
}
}