PC-Compounds ::= {
{
id {
id cid 54649442
},
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,
69,
70,
71,
72
},
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,
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,
22,
22,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
2,
5,
13,
16,
57,
23,
8,
10,
14,
20,
23,
28,
59,
9,
12,
38,
11,
14,
11,
39,
40,
15,
16,
41,
42,
17,
18,
19,
21,
20,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
23,
22,
24,
25,
55,
26,
56,
27,
29,
27,
58,
60,
30,
61,
62,
31,
63,
32,
33,
34,
64,
35,
65,
36,
66,
67,
68,
69,
37,
70,
37,
71,
72
},
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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 38,
parity counterclockwise,
type tetrahedral
},
planar {
left 29,
ltop 25,
lbottom 63,
right 31,
rtop 64,
rbottom 34,
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,
69,
70,
71,
72
},
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 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 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 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 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 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 }
},
y {
{ -0, 10, 0 },
{ -866, 10, -3 },
{ -2912, 10, -3 },
{ 5, 10, -1 },
{ -0, 10, 0 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ -8047, 10, -4 },
{ -5, 10, -1 },
{ 8047, 10, -4 },
{ 5, 10, -1 },
{ -17552, 10, -4 },
{ 866, 10, -3 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -19615, 10, -4 },
{ 1732, 10, -3 },
{ 366, 10, -3 },
{ 1366, 10, -3 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ -4, 10, 0 },
{ 35, 10, -1 },
{ -5, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -55, 10, -1 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ -9009, 10, -4 },
{ 1114, 10, -3 },
{ 13716, 10, -4 },
{ -18426, 10, -4 },
{ -23749, 10, -4 },
{ 162, 10, -2 },
{ -18741, 10, -4 },
{ -13418, 10, -4 },
{ 1422, 10, -3 },
{ 2269, 10, -3 },
{ 2042, 10, -3 },
{ -1709, 10, -4 },
{ 56, 10, -3 },
{ 903, 10, -3 },
{ 1903, 10, -3 },
{ 1676, 10, -3 },
{ 8291, 10, -4 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ -30398, 10, -4 },
{ -381, 10, -2 },
{ 231, 10, -2 },
{ -462, 10, -2 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ -369, 10, -2 },
{ -531, 10, -2 },
{ 369, 10, -2 },
{ 369, 10, -2 },
{ -49631, 10, -4 },
{ -581, 10, -2 },
{ -60369, 10, -4 },
{ 531, 10, -2 },
{ 531, 10, -2 },
{ 612, 10, -2 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
6,
6,
8,
9,
9,
11,
15,
21,
21,
22,
24,
25,
26,
30,
30,
32,
33,
35,
36
},
aid2 {
5,
14,
20,
12,
11,
14,
15,
20,
22,
24,
25,
26,
27,
27,
32,
33,
35,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 806, 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 '00000371F07B30004000000000000000000000000001600000003C60
8000000000005801D000001E04104800000C28E1DE06328092C81202A80325725440C280202702
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 "(3S)-N-benzyl-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl
)-4-[3-[(E)-prop-1-enyl]phenyl]-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)-N-(phen
ylmethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-ca
rboxamide"
},
{
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)-N-benzyl-2-[(S)-tert-buty
lsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-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)-N-benzyl-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl
)-4-[3-[(E)-prop-1-enyl]phenyl]-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)-N-(phen
ylmethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-ca
rboxamide"
},
{
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)-N-benzyl-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl
)-4-[3-[(E)-prop-1-enyl]phenyl]-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/C30H35N3O3S/c1-5-10-21-13-9-14-23(17-21)28-27-24(
20-33(26(27)15-16-34)37(36)30(2,3)4)18-25(32-28)29(35)31-19-22-11-7-6-8-12-22/
h5-14,17-18,26,34H,15-16,19-20H2,1-4H3,(H,31,35)/b10-5+/t26-,37-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RNIGAGNWOYTJAX-SDNWWYRDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "517.23991316"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H35N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "517.7"
},
{
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)NCC4=CC=CC=C4)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)NCC4=CC=C
C=C4)[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 { 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 "517.23991316"
}
},
count {
heavy-atom 37,
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
}
}
}