PC-Compounds ::= {
{
id {
id cid 60185629
},
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90
},
element {
s,
o,
o,
o,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
22,
23,
24,
24,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
41,
42,
43,
43,
44,
44,
44,
45,
45,
45
},
aid2 {
2,
5,
19,
24,
75,
25,
10,
13,
16,
17,
22,
12,
25,
59,
20,
23,
43,
44,
45,
11,
18,
46,
14,
20,
15,
16,
47,
14,
48,
49,
21,
17,
50,
51,
52,
53,
54,
55,
24,
56,
57,
26,
27,
28,
29,
23,
58,
30,
60,
61,
25,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
31,
32,
33,
34,
35,
73,
36,
74,
37,
76,
38,
77,
39,
41,
39,
78,
40,
79,
40,
80,
81,
82,
42,
43,
83,
84,
85,
86,
87,
88,
89,
90
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 5,
bottom 19,
below -1,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 18,
bottom 11,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 16,
bottom 15,
below 47,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90
},
conformers {
{
x {
{ 124669, 10, -4 },
{ 129669, 10, -4 },
{ 124831, 10, -4 },
{ 6473, 10, -3 },
{ 114669, 10, -4 },
{ 53903, 10, -4 },
{ 7339, 10, -3 },
{ 8205, 10, -3 },
{ 5607, 10, -3 },
{ 108833, 10, -4 },
{ 99371, 10, -4 },
{ 6473, 10, -3 },
{ 108833, 10, -4 },
{ 99371, 10, -4 },
{ 55594, 10, -4 },
{ 63684, 10, -4 },
{ 48903, 10, -4 },
{ 11194, 10, -3 },
{ 129669, 10, -4 },
{ 9071, 10, -3 },
{ 9071, 10, -3 },
{ 49836, 10, -4 },
{ 8205, 10, -3 },
{ 121725, 10, -4 },
{ 7339, 10, -3 },
{ 134669, 10, -4 },
{ 138329, 10, -4 },
{ 121009, 10, -4 },
{ 9071, 10, -3 },
{ 3989, 10, -3 },
{ 8205, 10, -3 },
{ 99371, 10, -4 },
{ 34013, 10, -4 },
{ 35823, 10, -4 },
{ 8205, 10, -3 },
{ 99371, 10, -4 },
{ 24067, 10, -4 },
{ 25878, 10, -4 },
{ 9071, 10, -3 },
{ 2, 10, 0 },
{ 7339, 10, -3 },
{ 6473, 10, -3 },
{ 5607, 10, -3 },
{ 47409, 10, -4 },
{ 6473, 10, -3 },
{ 114958, 10, -4 },
{ 6993, 10, -3 },
{ 114207, 10, -4 },
{ 106323, 10, -4 },
{ 50578, 10, -4 },
{ 58694, 10, -4 },
{ 69884, 10, -4 },
{ 64333, 10, -4 },
{ 43887, 10, -4 },
{ 44754, 10, -4 },
{ 105801, 10, -4 },
{ 111734, 10, -4 },
{ 9071, 10, -3 },
{ 78759, 10, -4 },
{ 55851, 10, -4 },
{ 49403, 10, -4 },
{ 127863, 10, -4 },
{ 12193, 10, -3 },
{ 140038, 10, -4 },
{ 137769, 10, -4 },
{ 1293, 10, -2 },
{ 135229, 10, -4 },
{ 143699, 10, -4 },
{ 141429, 10, -4 },
{ 124109, 10, -4 },
{ 115639, 10, -4 },
{ 117909, 10, -4 },
{ 76681, 10, -4 },
{ 10474, 10, -3 },
{ 130898, 10, -4 },
{ 36534, 10, -4 },
{ 39467, 10, -4 },
{ 10474, 10, -3 },
{ 20423, 10, -4 },
{ 23356, 10, -4 },
{ 9071, 10, -3 },
{ 13834, 10, -4 },
{ 53949, 10, -4 },
{ 49964, 10, -4 },
{ 44309, 10, -4 },
{ 4204, 10, -3 },
{ 50509, 10, -4 },
{ 6163, 10, -3 },
{ 70099, 10, -4 },
{ 6783, 10, -3 }
},
y {
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{ -4853, 10, -4 },
{ -25313, 10, -4 },
{ 8807, 10, -4 },
{ 3807, 10, -4 },
{ 40831, 10, -4 },
{ 23807, 10, -4 },
{ -1193, 10, -4 },
{ -56193, 10, -4 },
{ -424, 10, -3 },
{ -1193, 10, -4 },
{ 28807, 10, -4 },
{ 11854, 10, -4 },
{ 8807, 10, -4 },
{ 2474, 10, -3 },
{ 38752, 10, -4 },
{ 32171, 10, -4 },
{ -13745, 10, -4 },
{ 12467, 10, -4 },
{ -6193, 10, -4 },
{ 13807, 10, -4 },
{ 49967, 10, -4 },
{ 8807, 10, -4 },
{ -15808, 10, -4 },
{ 13807, 10, -4 },
{ 21128, 10, -4 },
{ 7467, 10, -4 },
{ 17467, 10, -4 },
{ -16193, 10, -4 },
{ 51012, 10, -4 },
{ -21193, 10, -4 },
{ -21193, 10, -4 },
{ 42922, 10, -4 },
{ 60148, 10, -4 },
{ -31193, 10, -4 },
{ -31193, 10, -4 },
{ 43967, 10, -4 },
{ 61193, 10, -4 },
{ -36193, 10, -4 },
{ 53103, 10, -4 },
{ -36193, 10, -4 },
{ -41193, 10, -4 },
{ -46193, 10, -4 },
{ -61193, 10, -4 },
{ -61193, 10, -4 },
{ -5202, 10, -4 },
{ 32184, 10, -4 },
{ 14947, 10, -4 },
{ 17524, 10, -4 },
{ 21096, 10, -4 },
{ 1937, 10, -3 },
{ 38752, 10, -4 },
{ 44918, 10, -4 },
{ 35815, 10, -4 },
{ 27564, 10, -4 },
{ -14619, 10, -4 },
{ -19942, 10, -4 },
{ 20007, 10, -4 },
{ 26907, 10, -4 },
{ 51467, 10, -4 },
{ 56152, 10, -4 },
{ -14934, 10, -4 },
{ -9611, 10, -4 },
{ 18028, 10, -4 },
{ 26497, 10, -4 },
{ 24228, 10, -4 },
{ 2098, 10, -4 },
{ 4367, 10, -4 },
{ 12837, 10, -4 },
{ 22837, 10, -4 },
{ 20567, 10, -4 },
{ 12098, 10, -4 },
{ -18093, 10, -4 },
{ -18093, 10, -4 },
{ -26591, 10, -4 },
{ 37258, 10, -4 },
{ 65164, 10, -4 },
{ -34293, 10, -4 },
{ 38951, 10, -4 },
{ 66857, 10, -4 },
{ -42393, 10, -4 },
{ 53751, 10, -4 },
{ -40367, 10, -4 },
{ -4727, 10, -3 },
{ -55824, 10, -4 },
{ -64293, 10, -4 },
{ -66562, 10, -4 },
{ -66562, 10, -4 },
{ -64293, 10, -4 },
{ -55824, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
8,
8,
10,
11,
11,
12,
14,
21,
29,
29,
30,
30,
31,
32,
33,
34,
35,
36,
37,
38
},
aid2 {
19,
20,
23,
18,
14,
20,
7,
21,
23,
31,
32,
33,
34,
35,
36,
37,
38,
39,
39,
40,
40
}
}
}
}
}
},
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 { 108, 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 8
},
{
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 11
},
{
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 '00000371F07FB000400000000000000000000000000162C000003C60
8000000000005801D000001E04104800000C28E1DE06328093C81202E81325725448C280202702
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)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl
-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrr
olo[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-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-yn
yl]phenyl]-3-(2-hydroxyethyl)-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]-1,3-dih
ydropyrrolo[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)-N-[(3R)-1-benzylpyrrolidin-3-yl]
-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-h
ydroxyethyl)-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)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl
-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrr
olo[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-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-yn
yl]phenyl]-3-(2-hydroxyethyl)-N-[(3R)-1-(phenylmethyl)pyrrolidin-3-yl]-1,3-dih
ydropyrrolo[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)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl
-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrr
olo[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/C36H45N5O3S/c1-36(2,3)45(44)41-24-29-22-31(35(43)
37-30-16-19-40(25-30)23-27-11-7-6-8-12-27)38-34(33(29)32(41)17-20-42)28-15-9-1
3-26(21-28)14-10-18-39(4)5/h6-9,11-13,15,21-22,30,32,42H,16-20,23-25H2,1-5H3,(
H,37,43)/t30-,32+,45?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CDJDWUSDSOHWNB-YWJWNIMOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "627.32431149"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H45N5O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "627.8"
},
{
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)C#CCN(C)C)
C(=O)NC4CCN(C4)CC5=CC=CC=C5"
},
{
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)C#CCN
(C)C)C(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5"
},
{
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 { 108, 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 "627.32431149"
}
},
count {
heavy-atom 45,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}