PC-Compounds ::= {
{
id {
id cid 60185657
},
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,
91,
92,
93,
94,
95
},
element {
s,
o,
o,
o,
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,
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,
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,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
43,
43,
44,
45,
45,
46,
46,
47
},
aid2 {
2,
5,
23,
29,
88,
30,
9,
13,
18,
21,
27,
12,
30,
72,
24,
28,
11,
22,
48,
15,
16,
25,
49,
14,
24,
17,
18,
50,
14,
51,
52,
26,
19,
53,
54,
20,
55,
56,
21,
57,
58,
59,
60,
20,
61,
62,
63,
64,
65,
66,
29,
67,
68,
32,
33,
34,
31,
36,
69,
70,
28,
71,
35,
73,
74,
30,
75,
76,
37,
38,
77,
78,
79,
80,
81,
82,
83,
84,
85,
40,
41,
42,
39,
86,
43,
87,
42,
44,
45,
89,
46,
90,
44,
91,
92,
47,
93,
47,
94,
95
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
triple,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 5,
bottom 23,
below -1,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 11,
bottom 22,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 18,
bottom 17,
below 50,
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,
91,
92,
93,
94,
95
},
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 },
{ 108833, 10, -4 },
{ 5607, 10, -3 },
{ 99371, 10, -4 },
{ 6473, 10, -3 },
{ 108833, 10, -4 },
{ 99371, 10, -4 },
{ 47979, 10, -4 },
{ 6416, 10, -3 },
{ 55594, 10, -4 },
{ 63684, 10, -4 },
{ 5107, 10, -3 },
{ 6107, 10, -3 },
{ 48903, 10, -4 },
{ 11194, 10, -3 },
{ 129669, 10, -4 },
{ 9071, 10, -3 },
{ 5607, 10, -3 },
{ 9071, 10, -3 },
{ 49836, 10, -4 },
{ 8205, 10, -3 },
{ 121725, 10, -4 },
{ 7339, 10, -3 },
{ 9071, 10, -3 },
{ 134669, 10, -4 },
{ 138329, 10, -4 },
{ 121009, 10, -4 },
{ 3989, 10, -3 },
{ 6473, 10, -3 },
{ 8205, 10, -3 },
{ 99371, 10, -4 },
{ 8205, 10, -3 },
{ 34013, 10, -4 },
{ 35823, 10, -4 },
{ 7339, 10, -3 },
{ 99371, 10, -4 },
{ 9071, 10, -3 },
{ 24067, 10, -4 },
{ 25878, 10, -4 },
{ 2, 10, 0 },
{ 114958, 10, -4 },
{ 61594, 10, -4 },
{ 6993, 10, -3 },
{ 114207, 10, -4 },
{ 106323, 10, -4 },
{ 44879, 10, -4 },
{ 42315, 10, -4 },
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{ 6726, 10, -3 },
{ 50578, 10, -4 },
{ 58694, 10, -4 },
{ 69884, 10, -4 },
{ 64333, 10, -4 },
{ 45005, 10, -4 },
{ 51718, 10, -4 },
{ 60422, 10, -4 },
{ 67134, 10, -4 },
{ 43887, 10, -4 },
{ 44754, 10, -4 },
{ 105801, 10, -4 },
{ 111734, 10, -4 },
{ 53949, 10, -4 },
{ 49964, 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 },
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{ 141429, 10, -4 },
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{ 36534, 10, -4 },
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{ 10474, 10, -3 },
{ 9071, 10, -3 },
{ 20423, 10, -4 },
{ 23356, 10, -4 },
{ 13834, 10, -4 }
},
y {
{ 9001, 10, -4 },
{ 341, 10, -4 },
{ -20119, 10, -4 },
{ 14001, 10, -4 },
{ 9001, 10, -4 },
{ 46026, 10, -4 },
{ 29001, 10, -4 },
{ 4001, 10, -4 },
{ 954, 10, -4 },
{ -50999, 10, -4 },
{ 4001, 10, -4 },
{ 34001, 10, -4 },
{ 17049, 10, -4 },
{ 14001, 10, -4 },
{ -56876, 10, -4 },
{ -56876, 10, -4 },
{ 29934, 10, -4 },
{ 43947, 10, -4 },
{ -66387, 10, -4 },
{ -66387, 10, -4 },
{ 37365, 10, -4 },
{ -8551, 10, -4 },
{ 17662, 10, -4 },
{ -999, 10, -4 },
{ -40999, 10, -4 },
{ 19001, 10, -4 },
{ 55161, 10, -4 },
{ 14001, 10, -4 },
{ -10613, 10, -4 },
{ 19001, 10, -4 },
{ -10999, 10, -4 },
{ 26322, 10, -4 },
{ 12662, 10, -4 },
{ 22662, 10, -4 },
{ 56206, 10, -4 },
{ -35999, 10, -4 },
{ -15999, 10, -4 },
{ -15999, 10, -4 },
{ -25999, 10, -4 },
{ 48116, 10, -4 },
{ 65342, 10, -4 },
{ -30999, 10, -4 },
{ -25999, 10, -4 },
{ -30999, 10, -4 },
{ 49162, 10, -4 },
{ 66387, 10, -4 },
{ 58297, 10, -4 },
{ -8, 10, -4 },
{ -48184, 10, -4 },
{ 37378, 10, -4 },
{ 20141, 10, -4 },
{ 22718, 10, -4 },
{ -51507, 10, -4 },
{ -59398, 10, -4 },
{ -59398, 10, -4 },
{ -51507, 10, -4 },
{ 2629, 10, -3 },
{ 24565, 10, -4 },
{ 43947, 10, -4 },
{ 50113, 10, -4 },
{ -67676, 10, -4 },
{ -72553, 10, -4 },
{ -72553, 10, -4 },
{ -67676, 10, -4 },
{ 4101, 10, -3 },
{ 32758, 10, -4 },
{ -9425, 10, -4 },
{ -14748, 10, -4 },
{ -35173, 10, -4 },
{ -42075, 10, -4 },
{ 25201, 10, -4 },
{ 32101, 10, -4 },
{ 56661, 10, -4 },
{ 61346, 10, -4 },
{ -974, 10, -3 },
{ -4417, 10, -4 },
{ 23222, 10, -4 },
{ 31691, 10, -4 },
{ 29422, 10, -4 },
{ 7292, 10, -4 },
{ 9562, 10, -4 },
{ 18031, 10, -4 },
{ 28031, 10, -4 },
{ 25762, 10, -4 },
{ 17292, 10, -4 },
{ -12899, 10, -4 },
{ -12899, 10, -4 },
{ -21397, 10, -4 },
{ 42452, 10, -4 },
{ 70358, 10, -4 },
{ -29099, 10, -4 },
{ -37199, 10, -4 },
{ 44146, 10, -4 },
{ 72051, 10, -4 },
{ 58945, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
8,
8,
9,
11,
11,
12,
14,
26,
31,
31,
35,
35,
37,
38,
39,
40,
41,
43,
45,
46
},
aid2 {
23,
24,
28,
22,
14,
24,
7,
26,
28,
37,
38,
40,
41,
39,
43,
44,
45,
46,
44,
47,
47
}
}
}
}
}
},
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 { 113, 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 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 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 '00000371F07FB0004000000000000000000000000001E2C400003C60
8000000000005801D000001E04104800000D28E1DE06328093C81202E81325725448C280202702
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 "(3R)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl
-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-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 "(3R)-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)p
henyl]-3-(2-hydroxyethyl)-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]-1,3-dihydro
pyrrolo[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 "(3R)-N-[(3R)-1-benzylpyrrolidin-3-yl]
-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydro
xyethyl)-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 "(3R)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl
-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-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 "(3R)-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)p
henyl]-3-(2-hydroxyethyl)-N-[(3R)-1-(phenylmethyl)pyrrolidin-3-yl]-1,3-dihydro
pyrrolo[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 "(3R)-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-tert-butylsulfinyl
-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-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/C39H48N4O3S/c1-39(2,3)47(46)43-26-32-24-34(38(45)
40-33-19-21-42(27-33)25-30-13-5-4-6-14-30)41-37(36(32)35(43)20-22-44)31-18-10-
17-29(23-31)16-9-15-28-11-7-8-12-28/h4-6,10,13-14,17-18,23-24,28,33,35,44H,7-8
,11-12,15,19-22,25-27H2,1-3H3,(H,40,45)/t33-,35-,47?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VUKKQKWUKXUOKX-WFOBDJQNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 64, 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 "652.34471258"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H48N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "652.9"
},
{
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#CCC4CCCC
4)C(=O)NC5CCN(C5)CC6=CC=CC=C6"
},
{
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#CCC4
CCCC4)C(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6"
},
{
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 { 105, 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 "652.34471258"
}
},
count {
heavy-atom 47,
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
}
}
}