PC-Compounds ::= {
{
id {
id cid 60184634
},
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
},
element {
f,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
29,
29,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37
},
aid2 {
35,
16,
60,
15,
28,
8,
10,
15,
13,
18,
28,
31,
61,
9,
12,
38,
11,
13,
11,
39,
40,
14,
16,
41,
42,
17,
18,
43,
24,
44,
45,
20,
26,
28,
21,
22,
27,
21,
46,
29,
23,
47,
48,
25,
49,
50,
51,
52,
53,
27,
54,
55,
30,
56,
57,
30,
58,
59,
32,
62,
63,
33,
34,
35,
64,
36,
65,
37,
37,
66,
67
},
order {
single,
single,
single,
double,
double,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 12,
bottom 9,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 88762, 10, -4 },
{ 936, 10, -2 },
{ 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 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 886, 10, -2 },
{ 85655, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 36275, 10, -4 },
{ 26494, 10, -4 },
{ 936, 10, -2 },
{ 21494, 10, -4 },
{ 63301, 10, -4 },
{ 28185, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 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 },
{ 40611, 10, -4 },
{ 36923, 10, -4 },
{ 42475, 10, -4 },
{ 2083, 10, -3 },
{ 2841, 10, -3 },
{ 98969, 10, -4 },
{ 967, 10, -2 },
{ 8823, 10, -3 },
{ 17345, 10, -4 },
{ 16478, 10, -4 },
{ 68671, 10, -4 },
{ 26896, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 94828, 10, -4 },
{ 4269, 10, -3 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 53512, 10, -4 },
{ -30608, 10, -4 },
{ -10148, 10, -4 },
{ 3512, 10, -4 },
{ -1488, 10, -4 },
{ -6488, 10, -4 },
{ 18512, 10, -4 },
{ -9535, 10, -4 },
{ -6488, 10, -4 },
{ 6559, 10, -4 },
{ 3512, 10, -4 },
{ -1904, 10, -3 },
{ -11488, 10, -4 },
{ 8512, 10, -4 },
{ -1488, 10, -4 },
{ -21102, 10, -4 },
{ -21488, 10, -4 },
{ 3512, 10, -4 },
{ -41488, 10, -4 },
{ -26488, 10, -4 },
{ -36488, 10, -4 },
{ -51433, 10, -4 },
{ -53512, 10, -4 },
{ 7172, 10, -4 },
{ -44852, 10, -4 },
{ -26488, 10, -4 },
{ -3742, 10, -3 },
{ 8512, 10, -4 },
{ -41488, 10, -4 },
{ -36488, 10, -4 },
{ 23512, 10, -4 },
{ 33512, 10, -4 },
{ 38512, 10, -4 },
{ 38512, 10, -4 },
{ 48512, 10, -4 },
{ 48512, 10, -4 },
{ 53512, 10, -4 },
{ -10497, 10, -4 },
{ 9652, 10, -4 },
{ 12229, 10, -4 },
{ -19914, 10, -4 },
{ -25237, 10, -4 },
{ 14712, 10, -4 },
{ -20229, 10, -4 },
{ -14906, 10, -4 },
{ -23388, 10, -4 },
{ -57599, 10, -4 },
{ -51433, 10, -4 },
{ -56034, 10, -4 },
{ -59409, 10, -4 },
{ 4072, 10, -4 },
{ 12542, 10, -4 },
{ 10272, 10, -4 },
{ -40244, 10, -4 },
{ -48496, 10, -4 },
{ -23388, 10, -4 },
{ -31356, 10, -4 },
{ -47688, 10, -4 },
{ -39588, 10, -4 },
{ -31886, 10, -4 },
{ 21612, 10, -4 },
{ 24589, 10, -4 },
{ 17686, 10, -4 },
{ 35412, 10, -4 },
{ 35412, 10, -4 },
{ 51612, 10, -4 },
{ 59712, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
9,
11,
14,
17,
17,
20,
21,
26,
29,
32,
32,
33,
34,
35,
36
},
aid2 {
13,
18,
12,
11,
13,
14,
18,
20,
26,
21,
29,
30,
30,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 85, 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 5
},
{
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 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 '00000371E07B31000000000000000000000000000001620000003C60
8000000000005801D000001F00100800000C28E19E0E328093C81200A803257254008280202702
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)-2-acetyl-4-[3-(cyclopenten-1-yl)phenyl]-N-[(3-fluorop
henyl)methyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxami
de"
},
{
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-acetyl-4-[3-(1-cyclopentenyl)phenyl]-N-[(3-fluoroph
enyl)methyl]-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-acetyl-4-[3-(cyclopenten-1-yl)phenyl]-N-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridi
ne-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-acetyl-4-[3-(cyclopenten-1-yl)phenyl]-N-[(3-fluorop
henyl)methyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxami
de"
},
{
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)-4-[3-(cyclopenten-1-yl)phenyl]-2-ethanoyl-N-[(3-fluor
ophenyl)methyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxa
mide"
},
{
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-acetyl-4-[3-(cyclopenten-1-yl)phenyl]-N-(3-fluorobe
nzyl)-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/C30H30FN3O3/c1-19(36)34-18-24-16-26(30(37)32-17-2
0-6-4-11-25(31)14-20)33-29(28(24)27(34)12-13-35)23-10-5-9-22(15-23)21-7-2-3-8-
21/h4-7,9-11,14-16,27,35H,2-3,8,12-13,17-18H2,1H3,(H,32,37)/t27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IJJSLRKXFDIUGW-MHZLTWQESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "499.22711999"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H30FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "499.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC(=CC=C3)C4=CCCC4)C(=O)NCC
5=CC(=CC=C5)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)C4=CCCC4)C(=
O)NCC5=CC(=CC=C5)F"
},
{
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 { 825, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "499.22711999"
}
},
count {
heavy-atom 37,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}