PC-Compounds ::= {
{
id {
id cid 2020
},
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
},
element {
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,
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,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
15,
15,
16,
16,
16,
17,
17,
17,
17,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
27,
27,
27
},
aid2 {
15,
53,
14,
18,
26,
8,
62,
9,
11,
14,
13,
18,
39,
26,
61,
10,
15,
28,
12,
29,
30,
12,
31,
32,
33,
34,
14,
16,
35,
36,
37,
20,
21,
38,
18,
19,
23,
40,
22,
41,
42,
43,
44,
45,
46,
47,
48,
24,
49,
50,
26,
51,
52,
25,
54,
55,
27,
56,
57,
58,
59,
60
},
order {
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 15,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 14,
bottom 16,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 18,
top 19,
bottom 23,
below 40,
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
},
conformers {
{
x {
{ 85043, 10, -4 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 681, 10, -2 },
{ 6501, 10, -3 },
{ 5192, 10, -3 },
{ 5501, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 77611, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 6907, 10, -3 },
{ 71075, 10, -4 },
{ 64362, 10, -4 },
{ 46256, 10, -4 },
{ 4882, 10, -3 },
{ 55658, 10, -4 },
{ 48946, 10, -4 },
{ 5672, 10, -3 },
{ 747, 10, -2 },
{ 82497, 10, -4 },
{ 4269, 10, -3 },
{ 5672, 10, -3 },
{ 4269, 10, -3 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 3093, 10, -3 },
{ 2866, 10, -3 },
{ 3713, 10, -3 },
{ 4889, 10, -3 },
{ 4269, 10, -3 },
{ 3649, 10, -3 },
{ 45244, 10, -4 },
{ 4923, 10, -3 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 90939, 10, -4 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 65571, 10, -4 },
{ 7404, 10, -3 },
{ 71771, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 }
},
y {
{ 39285, 10, -4 },
{ 14806, 10, -4 },
{ 4806, 10, -4 },
{ -30194, 10, -4 },
{ -40194, 10, -4 },
{ 29806, 10, -4 },
{ 4806, 10, -4 },
{ -30194, 10, -4 },
{ 35684, 10, -4 },
{ 45194, 10, -4 },
{ 35684, 10, -4 },
{ 45194, 10, -4 },
{ 14806, 10, -4 },
{ 19806, 10, -4 },
{ 32594, 10, -4 },
{ 19806, 10, -4 },
{ -10194, 10, -4 },
{ -194, 10, -4 },
{ -15194, 10, -4 },
{ 14806, 10, -4 },
{ 29806, 10, -4 },
{ -25194, 10, -4 },
{ -15194, 10, -4 },
{ -30194, 10, -4 },
{ -40194, 10, -4 },
{ -25194, 10, -4 },
{ -45194, 10, -4 },
{ 2956, 10, -3 },
{ 46483, 10, -4 },
{ 5136, 10, -3 },
{ 38205, 10, -4 },
{ 30314, 10, -4 },
{ 5136, 10, -3 },
{ 46483, 10, -4 },
{ 11706, 10, -4 },
{ 27119, 10, -4 },
{ 28776, 10, -4 },
{ 13606, 10, -4 },
{ 1706, 10, -4 },
{ -16394, 10, -4 },
{ -16271, 10, -4 },
{ -9368, 10, -4 },
{ 20175, 10, -4 },
{ 11706, 10, -4 },
{ 9436, 10, -4 },
{ 29806, 10, -4 },
{ 36006, 10, -4 },
{ 29806, 10, -4 },
{ -24118, 10, -4 },
{ -3102, 10, -3 },
{ -9368, 10, -4 },
{ -16271, 10, -4 },
{ 37369, 10, -4 },
{ -31271, 10, -4 },
{ -24368, 10, -4 },
{ -39118, 10, -4 },
{ -4602, 10, -3 },
{ -50564, 10, -4 },
{ -48294, 10, -4 },
{ -39825, 10, -4 },
{ -27094, 10, -4 },
{ -43294, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy
},
aid1 {
9,
13,
17
},
aid2 {
15,
16,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 498, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371F07B38000000000000000000000000000001600000000000
00000000000000000000001E00140800000D28E18006020003D002000800011010000000000000
002000818800000250120080201440000416009000019D98C28E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[2-(hydroxyamino)-2-oxo-ethyl]-N-[1-[2-(hydroxymethyl)py
rrolidine-1-carbonyl]-2-methyl-propyl]heptanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N
'-hydroxy-N-[1-[2-(hydroxymethyl)-1-pyrrolidinyl]-3-methyl-1-oxobutan-2-yl]-2-
pentylbutanediamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N'-hydroxy-N-[1-[2-(hydroxymethyl)pyrro
lidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N
'-hydroxy-N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-
pentylbutanediamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxidany
lidene-butan-2-yl]-N'-oxidanyl-2-pentyl-butanediamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[2-(hydroxyamino)-2-keto-ethyl]-N-[2-methyl-1-(2-methylo
lpyrrolidine-1-carbonyl)propyl]enanthamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-
17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(
H,21,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XJLATMLVMSFZBN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "385.25767123"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H35N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "385.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 119, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "385.25767123"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}