PC-Compounds ::= {
{
id {
id cid 54649448
},
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
},
element {
s,
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,
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,
2,
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,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
36,
36,
37
},
aid2 {
3,
6,
14,
35,
17,
57,
24,
9,
11,
15,
21,
24,
30,
59,
10,
13,
38,
12,
15,
12,
39,
40,
16,
17,
41,
42,
18,
19,
20,
22,
21,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
24,
23,
25,
26,
55,
27,
56,
28,
29,
28,
58,
60,
32,
33,
31,
61,
62,
34,
63,
64,
35,
65,
36,
66,
67,
68,
69,
37,
37,
70,
71
},
order {
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 3,
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
},
conformers {
{
x {
{ 9726, 10, -3 },
{ 2, 10, 0 },
{ 10226, 10, -3 },
{ 97422, 10, -4 },
{ 3732, 10, -3 },
{ 8726, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 81424, 10, -4 },
{ 71962, 10, -4 },
{ 81424, 10, -4 },
{ 71962, 10, -4 },
{ 8453, 10, -3 },
{ 10226, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 94315, 10, -4 },
{ 10726, 10, -3 },
{ 11092, 10, -3 },
{ 936, 10, -2 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 87549, 10, -4 },
{ 86798, 10, -4 },
{ 78913, 10, -4 },
{ 78392, 10, -4 },
{ 84325, 10, -4 },
{ 63301, 10, -4 },
{ 100454, 10, -4 },
{ 94521, 10, -4 },
{ 112629, 10, -4 },
{ 11036, 10, -3 },
{ 10189, 10, -3 },
{ 10782, 10, -3 },
{ 116289, 10, -4 },
{ 11402, 10, -3 },
{ 967, 10, -2 },
{ 8823, 10, -3 },
{ 905, 10, -2 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 103489, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 63301, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 75, 10, -2 },
{ -275, 10, -2 },
{ -116, 10, -3 },
{ -2162, 10, -3 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ -547, 10, -4 },
{ 25, 10, -2 },
{ 15547, 10, -4 },
{ 125, 10, -2 },
{ -10052, 10, -4 },
{ 1616, 10, -3 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -12115, 10, -4 },
{ 2482, 10, -3 },
{ 1116, 10, -3 },
{ 2116, 10, -3 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ 475, 10, -2 },
{ -325, 10, -2 },
{ -475, 10, -2 },
{ -425, 10, -2 },
{ -1509, 10, -4 },
{ 1864, 10, -3 },
{ 21216, 10, -4 },
{ -10926, 10, -4 },
{ -16249, 10, -4 },
{ 237, 10, -2 },
{ -11241, 10, -4 },
{ -5918, 10, -4 },
{ 2172, 10, -3 },
{ 3019, 10, -3 },
{ 2792, 10, -3 },
{ 5791, 10, -4 },
{ 806, 10, -3 },
{ 1653, 10, -3 },
{ 2653, 10, -3 },
{ 2426, 10, -3 },
{ 15791, 10, -4 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ -22898, 10, -4 },
{ -306, 10, -2 },
{ 306, 10, -2 },
{ -387, 10, -2 },
{ 33577, 10, -4 },
{ 26674, 10, -4 },
{ 41423, 10, -4 },
{ 48326, 10, -4 },
{ -213, 10, -2 },
{ -456, 10, -2 },
{ 52869, 10, -4 },
{ 506, 10, -2 },
{ 42131, 10, -4 },
{ -537, 10, -2 },
{ -456, 10, -2 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
7,
7,
9,
10,
10,
12,
16,
22,
22,
23,
25,
26,
27,
29,
29,
32,
33,
35,
36
},
aid2 {
6,
15,
21,
13,
12,
15,
16,
21,
23,
25,
26,
27,
28,
28,
32,
33,
35,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 793, 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 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 9
},
{
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 '00000371F07B31004000000000000000000000000001600000003C60
8000000000005801D000001F04104800000C28E1DE0E328092C81202A80325725440C280202702
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-(3-fluorophenyl)pheny
l]-3-(2-hydroxyethyl)-N-propyl-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-(3-fluorophenyl)pheny
l]-3-(2-hydroxyethyl)-N-propyl-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-
(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-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-(3-fluorophenyl)pheny
l]-3-(2-hydroxyethyl)-N-propyl-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-(3-fluorophenyl)pheny
l]-3-(2-hydroxyethyl)-N-propyl-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-(3-fluorophenyl)pheny
l]-3-(2-hydroxyethyl)-N-propyl-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/C29H34FN3O3S/c1-5-13-31-28(35)24-17-22-18-33(37(3
6)29(2,3)4)25(12-14-34)26(22)27(32-24)21-10-6-8-19(15-21)20-9-7-11-23(30)16-20
/h6-11,15-17,25,34H,5,12-14,18H2,1-4H3,(H,31,35)/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 "FSCHPCZBUZXFPL-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 { 44, 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 "523.23049129"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H34FN3O3S"
},
{
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 "CCCNC(=O)C1=NC(=C2C(N(CC2=C1)S(=O)C(C)(C)C)CCO)C3=CC=CC(=C
3)C4=CC(=CC=C4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)C1=NC(=C2[C@@H](N(CC2=C1)[S@@](=O)C(C)(C)C)CCO)C3
=CC=CC(=C3)C4=CC(=CC=C4)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 { 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 "523.23049129"
}
},
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
}
}
}