PC-Compounds ::= {
{
id {
id cid 60189706
},
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,
73,
74
},
element {
s,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
34,
35,
36,
36,
37,
37
},
aid2 {
2,
6,
14,
17,
67,
36,
37,
23,
9,
11,
15,
18,
23,
30,
31,
10,
13,
38,
12,
15,
12,
39,
40,
16,
17,
41,
42,
20,
21,
22,
19,
18,
43,
44,
45,
23,
24,
26,
46,
47,
48,
49,
50,
51,
52,
53,
54,
25,
55,
27,
34,
35,
56,
28,
33,
29,
57,
58,
32,
59,
60,
36,
61,
62,
37,
63,
64,
33,
65,
66,
68,
35,
69,
70,
71,
72,
73,
74
},
order {
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 14,
bottom 6,
below -1,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 13,
bottom 10,
below 38,
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,
70,
71,
72,
73,
74
},
conformers {
{
x {
{ 87106, 10, -4 },
{ 92106, 10, -4 },
{ 87268, 10, -4 },
{ 35827, 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 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 97106, 10, -4 },
{ 100766, 10, -4 },
{ 83446, 10, -4 },
{ 35827, 10, -4 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 35827, 10, -4 },
{ 34782, 10, -4 },
{ 25, 10, -1 },
{ 27166, 10, -4 },
{ 44487, 10, -4 },
{ 2, 10, 0 },
{ 26691, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 27166, 10, -4 },
{ 44487, 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 },
{ 21061, 10, -4 },
{ 25046, 10, -4 },
{ 46608, 10, -4 },
{ 50593, 10, -4 },
{ 15851, 10, -4 },
{ 14984, 10, -4 },
{ 93335, 10, -4 },
{ 25402, 10, -4 },
{ 53147, 10, -4 },
{ 67177, 10, -4 },
{ 25046, 10, -4 },
{ 21061, 10, -4 },
{ 50593, 10, -4 },
{ 46608, 10, -4 }
},
y {
{ 6012, 10, -4 },
{ -2648, 10, -4 },
{ -23108, 10, -4 },
{ 46012, 10, -4 },
{ 11012, 10, -4 },
{ 6012, 10, -4 },
{ 1012, 10, -4 },
{ 26012, 10, -4 },
{ -2035, 10, -4 },
{ 1012, 10, -4 },
{ 1406, 10, -3 },
{ 11012, 10, -4 },
{ -1154, 10, -3 },
{ 14672, 10, -4 },
{ -3988, 10, -4 },
{ 16012, 10, -4 },
{ -13602, 10, -4 },
{ 11012, 10, -4 },
{ -13988, 10, -4 },
{ 23333, 10, -4 },
{ 9672, 10, -4 },
{ 19672, 10, -4 },
{ 16012, 10, -4 },
{ -18988, 10, -4 },
{ -28988, 10, -4 },
{ -18988, 10, -4 },
{ -33988, 10, -4 },
{ -43933, 10, -4 },
{ -46012, 10, -4 },
{ 31012, 10, -4 },
{ 31012, 10, -4 },
{ -37352, 10, -4 },
{ -2992, 10, -3 },
{ -33988, 10, -4 },
{ -28988, 10, -4 },
{ 41012, 10, -4 },
{ 41012, 10, -4 },
{ -2997, 10, -4 },
{ 17152, 10, -4 },
{ 19729, 10, -4 },
{ -12414, 10, -4 },
{ -17737, 10, -4 },
{ 22212, 10, -4 },
{ -12729, 10, -4 },
{ -7406, 10, -4 },
{ 20233, 10, -4 },
{ 28702, 10, -4 },
{ 26433, 10, -4 },
{ 4303, 10, -4 },
{ 6572, 10, -4 },
{ 15042, 10, -4 },
{ 25042, 10, -4 },
{ 22772, 10, -4 },
{ 14303, 10, -4 },
{ -15888, 10, -4 },
{ -15888, 10, -4 },
{ -50099, 10, -4 },
{ -43933, 10, -4 },
{ -48534, 10, -4 },
{ -51909, 10, -4 },
{ 32089, 10, -4 },
{ 25186, 10, -4 },
{ 25186, 10, -4 },
{ 32089, 10, -4 },
{ -32744, 10, -4 },
{ -40996, 10, -4 },
{ -24386, 10, -4 },
{ -23856, 10, -4 },
{ -40188, 10, -4 },
{ -32088, 10, -4 },
{ 46838, 10, -4 },
{ 39936, 10, -4 },
{ 39936, 10, -4 },
{ 46838, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
7,
7,
9,
10,
10,
12,
16,
19,
19,
24,
25,
26,
34
},
aid2 {
6,
15,
18,
13,
12,
15,
16,
18,
24,
26,
25,
34,
35,
35
}
}
}
}
}
},
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 { 868, 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 7
},
{
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 '00000371F07B38004000000000000000000000000001620000003C58
8000000000005801C000001E04004800000C28E1DE06328093081602A80325725440C280202702
20089821B864D80A70F2C0D5B1976108668600D8C98798D9F38E80000200000000000000040000
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)ph
enyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-morpholino-met
hanone"
},
{
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)phe
nyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-morpholinyl)
methanone"
},
{
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]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin
-6-yl]-morpholin-4-ylmethanone"
},
{
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)ph
enyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-morpholin-4-yl
methanone"
},
{
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)ph
enyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-morpholin-4-yl
-methanone"
},
{
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)ph
enyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-morpholino-met
hanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H37N3O4S/c1-29(2,3)37(35)32-19-23-18-24(28(34)
31-12-15-36-16-13-31)30-27(26(23)25(32)11-14-33)22-10-6-9-21(17-22)20-7-4-5-8-
20/h6-7,9-10,17-18,25,33H,4-5,8,11-16,19H2,1-3H3/t25-,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 "CYXAIFIEFWJSJY-RSUXDYMJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "523.25047784"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H37N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "523.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)C4=CCCC4)C
(=O)N5CCOCC5"
},
{
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)C4
=CCCC4)C(=O)N5CCOCC5"
},
{
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 "523.25047784"
}
},
count {
heavy-atom 37,
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
}
}
}