PC-Compounds ::= {
{
id {
id cid 69571705
},
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
},
element {
s,
o,
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,
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,
1,
2,
2,
3,
3,
4,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
17,
18,
18,
19,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39
},
aid2 {
5,
6,
9,
30,
12,
48,
14,
50,
20,
10,
13,
15,
15,
21,
19,
20,
11,
14,
40,
12,
41,
42,
13,
43,
44,
45,
46,
47,
16,
18,
49,
20,
22,
24,
25,
19,
23,
21,
51,
26,
27,
28,
29,
52,
53,
54,
55,
56,
57,
31,
58,
32,
59,
34,
35,
36,
60,
61,
62,
63,
33,
37,
33,
38,
64,
39,
65,
66,
67,
68,
39,
69,
70,
71,
72,
73,
74,
75,
76
},
order {
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 11,
bottom 14,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 11,
bottom 13,
below 43,
parity any,
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
},
conformers {
{
x {
{ 5, 10, 0 },
{ 47782, 10, -4 },
{ 83692, 10, -4 },
{ 6732, 10, -3 },
{ 4134, 10, -3 },
{ 4134, 10, -3 },
{ 5866, 10, -3 },
{ 6732, 10, -3 },
{ 5866, 10, -3 },
{ 6675, 10, -3 },
{ 6366, 10, -3 },
{ 5366, 10, -3 },
{ 5057, 10, -3 },
{ 76261, 10, -4 },
{ 5866, 10, -3 },
{ 5, 10, 0 },
{ 75981, 10, -4 },
{ 5, 10, 0 },
{ 5866, 10, -3 },
{ 6732, 10, -3 },
{ 6732, 10, -3 },
{ 84641, 10, -4 },
{ 4, 10, 0 },
{ 80981, 10, -4 },
{ 70981, 10, -4 },
{ 93301, 10, -4 },
{ 84641, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 55, 10, -1 },
{ 101962, 10, -4 },
{ 93301, 10, -4 },
{ 101962, 10, -4 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 110622, 10, -4 },
{ 93301, 10, -4 },
{ 2, 10, 0 },
{ 6772, 10, -3 },
{ 63012, 10, -4 },
{ 69725, 10, -4 },
{ 47537, 10, -4 },
{ 4747, 10, -3 },
{ 44906, 10, -4 },
{ 81147, 10, -4 },
{ 7335, 10, -3 },
{ 50304, 10, -4 },
{ 44631, 10, -4 },
{ 89589, 10, -4 },
{ 7269, 10, -3 },
{ 8635, 10, -3 },
{ 84081, 10, -4 },
{ 75611, 10, -4 },
{ 65611, 10, -4 },
{ 67881, 10, -4 },
{ 7635, 10, -3 },
{ 93301, 10, -4 },
{ 79272, 10, -4 },
{ 381, 10, -2 },
{ 60369, 10, -4 },
{ 581, 10, -2 },
{ 49631, 10, -4 },
{ 107331, 10, -4 },
{ 219, 10, -2 },
{ 3463, 10, -3 },
{ 431, 10, -2 },
{ 45369, 10, -4 },
{ 219, 10, -2 },
{ 113722, 10, -4 },
{ 115991, 10, -4 },
{ 107522, 10, -4 },
{ 87101, 10, -4 },
{ 93301, 10, -4 },
{ 99501, 10, -4 },
{ 138, 10, -2 }
},
y {
{ 32071, 10, -4 },
{ -36407, 10, -4 },
{ -22408, 10, -4 },
{ 42071, 10, -4 },
{ 37071, 10, -4 },
{ 27071, 10, -4 },
{ -12929, 10, -4 },
{ 2071, 10, -4 },
{ 27071, 10, -4 },
{ -18807, 10, -4 },
{ -28317, 10, -4 },
{ -28317, 10, -4 },
{ -18807, 10, -4 },
{ -15716, 10, -4 },
{ -2929, 10, -4 },
{ 2071, 10, -4 },
{ 27071, 10, -4 },
{ 12071, 10, -4 },
{ 17071, 10, -4 },
{ 32071, 10, -4 },
{ 12071, 10, -4 },
{ 22071, 10, -4 },
{ 12071, 10, -4 },
{ 35732, 10, -4 },
{ 18411, 10, -4 },
{ 27071, 10, -4 },
{ 12071, 10, -4 },
{ 3412, 10, -4 },
{ 20732, 10, -4 },
{ 40732, 10, -4 },
{ 22071, 10, -4 },
{ 7071, 10, -4 },
{ 12071, 10, -4 },
{ 3411, 10, -4 },
{ -5249, 10, -4 },
{ 20732, 10, -4 },
{ 27071, 10, -4 },
{ -2929, 10, -4 },
{ 12071, 10, -4 },
{ -12683, 10, -4 },
{ -34483, 10, -4 },
{ -29606, 10, -4 },
{ -27347, 10, -4 },
{ -13437, 10, -4 },
{ -21328, 10, -4 },
{ -11899, 10, -4 },
{ -10242, 10, -4 },
{ -42071, 10, -4 },
{ -1029, 10, -4 },
{ -20492, 10, -4 },
{ 15171, 10, -4 },
{ 32632, 10, -4 },
{ 41101, 10, -4 },
{ 38832, 10, -4 },
{ 21511, 10, -4 },
{ 13042, 10, -4 },
{ 15311, 10, -4 },
{ 33271, 10, -4 },
{ 8971, 10, -4 },
{ 26101, 10, -4 },
{ 37632, 10, -4 },
{ 46101, 10, -4 },
{ 43832, 10, -4 },
{ 8971, 10, -4 },
{ -1958, 10, -4 },
{ -8349, 10, -4 },
{ -10618, 10, -4 },
{ -2149, 10, -4 },
{ 26101, 10, -4 },
{ 21702, 10, -4 },
{ 30171, 10, -4 },
{ 32441, 10, -4 },
{ -2929, 10, -4 },
{ -9129, 10, -4 },
{ -2929, 10, -4 },
{ 12071, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
12,
15,
16,
18,
19,
22,
22,
23,
23,
26,
27,
28,
29,
31,
32,
34,
36
},
aid2 {
15,
21,
14,
2,
16,
18,
19,
21,
26,
27,
28,
29,
31,
32,
34,
36,
33,
33,
39,
39
}
}
}
}
}
},
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 { 943, 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 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 '00000371F07B38004000000000000000000000000001600000003C60
8000000000000001D000001E04004800000E3CE19A06BFF093081202A802377774708280293112
2009D8213874988A7072C09D919460086E8402D8C827D898C28F80000200001000000000040000
200000000000000000'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 "2-(3,5-dimethylphenyl)-N-[6-[4-hydroxy-2-(hydroxymethyl)py
rrolidin-1-yl]-4-(o-tolyl)-3-pyridyl]-2-methyl-N-methylsulfonyl-propanamide"
},
{
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 "2-(3,5-dimethylphenyl)-N-[6-[4-hydroxy-2-(hydroxymethyl)-1
-pyrrolidinyl]-4-(2-methylphenyl)-3-pyridinyl]-2-methyl-N-methylsulfonylpropan
amide"
},
{
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 "2-(3,5-dimethylphenyl)-N-[6-[4-hydroxy-2-(hydroxyme
thyl)pyrrolidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-2-methyl-N-methyl
sulfonylpropanamide"
},
{
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 "2-(3,5-dimethylphenyl)-N-[6-[4-hydroxy-2-(hydroxymethyl)py
rrolidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-2-methyl-N-methylsulfonylpropan
amide"
},
{
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 "2-(3,5-dimethylphenyl)-N-[6-[2-(hydroxymethyl)-4-oxidanyl-
pyrrolidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-2-methyl-N-methylsulfonyl-pro
panamide"
},
{
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 "2-(3,5-dimethylphenyl)-N-[6-(4-hydroxy-2-methylol-pyrrolid
ino)-4-(o-tolyl)-3-pyridyl]-N-mesyl-2-methyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H37N3O5S/c1-19-11-20(2)13-22(12-19)30(4,5)29(3
6)33(39(6,37)38)27-16-31-28(32-17-24(35)14-23(32)18-34)15-26(27)25-10-8-7-9-21
(25)3/h7-13,15-16,23-24,34-35H,14,17-18H2,1-6H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SNDDGMHUGCXAKP-UHFFFAOYSA-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 "551.24539246"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H37N3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "551.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1C2=CC(=NC=C2N(C(=O)C(C)(C)C3=CC(=CC(=C3)C)C)S(
=O)(=O)C)N4CC(CC4CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1C2=CC(=NC=C2N(C(=O)C(C)(C)C3=CC(=CC(=C3)C)C)S(
=O)(=O)C)N4CC(CC4CO)O"
},
{
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 { 119, 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 "551.24539246"
}
},
count {
heavy-atom 39,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}