PC-Compounds ::= {
{
id {
id cid 54649391
},
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
},
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,
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,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
29,
29,
29,
30,
31,
31,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
2,
5,
13,
16,
61,
28,
8,
10,
14,
21,
28,
33,
64,
9,
12,
35,
11,
14,
11,
36,
37,
15,
16,
38,
39,
17,
18,
19,
20,
21,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
22,
25,
28,
23,
52,
24,
31,
26,
30,
32,
53,
27,
54,
55,
29,
56,
57,
30,
58,
59,
60,
32,
62,
63,
34,
65,
66,
67,
68,
69
},
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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 35,
parity counterclockwise,
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,
66,
67,
68,
69
},
conformers {
{
x {
{ 87106, 10, -4 },
{ 92106, 10, -4 },
{ 87268, 10, -4 },
{ 27166, 10, -4 },
{ 77106, 10, -4 },
{ 44487, 10, -4 },
{ 35827, 10, -4 },
{ 7127, 10, -3 },
{ 61808, 10, -4 },
{ 7127, 10, -3 },
{ 61808, 10, -4 },
{ 74376, 10, -4 },
{ 92106, 10, -4 },
{ 53147, 10, -4 },
{ 53147, 10, -4 },
{ 84161, 10, -4 },
{ 97106, 10, -4 },
{ 100766, 10, -4 },
{ 83446, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 35827, 10, -4 },
{ 61808, 10, -4 },
{ 34782, 10, -4 },
{ 25, 10, -1 },
{ 35827, 10, -4 },
{ 2, 10, 0 },
{ 26691, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 27166, 10, -4 },
{ 27166, 10, -4 },
{ 77395, 10, -4 },
{ 76644, 10, -4 },
{ 68759, 10, -4 },
{ 68238, 10, -4 },
{ 74171, 10, -4 },
{ 53147, 10, -4 },
{ 903, 10, -2 },
{ 84367, 10, -4 },
{ 102475, 10, -4 },
{ 100206, 10, -4 },
{ 91736, 10, -4 },
{ 97666, 10, -4 },
{ 106135, 10, -4 },
{ 103866, 10, -4 },
{ 86546, 10, -4 },
{ 78076, 10, -4 },
{ 80346, 10, -4 },
{ 39118, 10, -4 },
{ 67177, 10, -4 },
{ 3543, 10, -3 },
{ 40982, 10, -4 },
{ 19336, 10, -4 },
{ 26916, 10, -4 },
{ 15851, 10, -4 },
{ 14984, 10, -4 },
{ 25402, 10, -4 },
{ 93335, 10, -4 },
{ 53147, 10, -4 },
{ 67177, 10, -4 },
{ 41196, 10, -4 },
{ 21061, 10, -4 },
{ 25046, 10, -4 },
{ 33366, 10, -4 },
{ 27166, 10, -4 },
{ 20966, 10, -4 }
},
y {
{ 8512, 10, -4 },
{ -148, 10, -4 },
{ -20608, 10, -4 },
{ 13512, 10, -4 },
{ 8512, 10, -4 },
{ 3512, 10, -4 },
{ 28512, 10, -4 },
{ 465, 10, -4 },
{ 3512, 10, -4 },
{ 1656, 10, -3 },
{ 13512, 10, -4 },
{ -904, 10, -3 },
{ 17172, 10, -4 },
{ -1488, 10, -4 },
{ 18512, 10, -4 },
{ -11102, 10, -4 },
{ 25833, 10, -4 },
{ 12172, 10, -4 },
{ 22172, 10, -4 },
{ -11488, 10, -4 },
{ 13512, 10, -4 },
{ -16488, 10, -4 },
{ -26488, 10, -4 },
{ -31488, 10, -4 },
{ -16488, 10, -4 },
{ -41433, 10, -4 },
{ -43512, 10, -4 },
{ 18512, 10, -4 },
{ -34852, 10, -4 },
{ -2742, 10, -3 },
{ -31488, 10, -4 },
{ -26488, 10, -4 },
{ 33512, 10, -4 },
{ 43512, 10, -4 },
{ -497, 10, -4 },
{ 19652, 10, -4 },
{ 22229, 10, -4 },
{ -9914, 10, -4 },
{ -15237, 10, -4 },
{ 24712, 10, -4 },
{ -10229, 10, -4 },
{ -4906, 10, -4 },
{ 22733, 10, -4 },
{ 31202, 10, -4 },
{ 28933, 10, -4 },
{ 6803, 10, -4 },
{ 9072, 10, -4 },
{ 17542, 10, -4 },
{ 27542, 10, -4 },
{ 25272, 10, -4 },
{ 16803, 10, -4 },
{ -13388, 10, -4 },
{ -13388, 10, -4 },
{ -47599, 10, -4 },
{ -41433, 10, -4 },
{ -46034, 10, -4 },
{ -49409, 10, -4 },
{ -30244, 10, -4 },
{ -38496, 10, -4 },
{ -21356, 10, -4 },
{ -21886, 10, -4 },
{ -37688, 10, -4 },
{ -29588, 10, -4 },
{ 31612, 10, -4 },
{ 34589, 10, -4 },
{ 27686, 10, -4 },
{ 43512, 10, -4 },
{ 49712, 10, -4 },
{ 43512, 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,
20,
20,
22,
23,
25,
31
},
aid2 {
5,
14,
21,
12,
11,
14,
15,
21,
22,
25,
23,
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 { 78, 10, 1 }
},
{
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 8
},
{
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 '00000371F07B30004000000000000000000000000001620000003C40
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]-4-[3-(cyclopenten-1-yl)phe
nyl]-N-ethyl-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 "(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(1-cyclopentenyl)phen
yl]-N-ethyl-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 "(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-
(cyclopenten-1-yl)phenyl]-N-ethyl-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 "(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)phe
nyl]-N-ethyl-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 "(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)phe
nyl]-N-ethyl-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 "(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)phe
nyl]-N-ethyl-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/C27H35N3O3S/c1-5-28-26(32)22-16-21-17-30(34(33)27
(2,3)4)23(13-14-31)24(21)25(29-22)20-12-8-11-19(15-20)18-9-6-7-10-18/h8-9,11-1
2,15-16,23,31H,5-7,10,13-14,17H2,1-4H3,(H,28,32)/t23-,34-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YCIQMCUMVSMOGA-HUBRWUETSA-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 "481.23991316"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H35N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "481.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)C1=NC(=C2C(N(CC2=C1)S(=O)C(C)(C)C)CCO)C3=CC(=CC=C3
)C4=CCCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)C1=NC(=C2[C@@H](N(CC2=C1)[S@@](=O)C(C)(C)C)CCO)C3=
CC(=CC=C3)C4=CCCC4"
},
{
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 "481.23991316"
}
},
count {
heavy-atom 34,
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
}
}
}