PC-Compounds ::= {
{
id {
id cid 638678
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
17,
17,
17,
19,
19,
19,
20,
20,
20,
22,
22,
22,
24,
25,
26
},
aid2 {
16,
18,
21,
23,
11,
13,
16,
15,
21,
40,
17,
23,
43,
18,
44,
45,
24,
26,
46,
25,
26,
12,
18,
27,
14,
28,
29,
14,
30,
31,
32,
33,
16,
19,
34,
20,
21,
35,
24,
36,
37,
22,
38,
39,
23,
41,
42,
25,
47,
48
},
order {
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 5,
top 12,
bottom 18,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 6,
top 19,
bottom 16,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 20,
bottom 21,
below 35,
parity clockwise,
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
},
conformers {
{
x {
{ 70468, 10, -4 },
{ 81487, 10, -4 },
{ 70468, 10, -4 },
{ 72685, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 69898, 10, -4 },
{ 8684, 10, -3 },
{ 34782, 10, -4 },
{ 2, 10, 0 },
{ 69898, 10, -4 },
{ 66808, 10, -4 },
{ 53717, 10, -4 },
{ 56808, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 79408, 10, -4 },
{ 44487, 10, -4 },
{ 53717, 10, -4 },
{ 61808, 10, -4 },
{ 56808, 10, -4 },
{ 66808, 10, -4 },
{ 35827, 10, -4 },
{ 26691, 10, -4 },
{ 25, 10, -1 },
{ 70868, 10, -4 },
{ 72872, 10, -4 },
{ 66159, 10, -4 },
{ 48053, 10, -4 },
{ 50617, 10, -4 },
{ 57456, 10, -4 },
{ 50743, 10, -4 },
{ 58517, 10, -4 },
{ 67332, 10, -4 },
{ 48472, 10, -4 },
{ 40502, 10, -4 },
{ 50617, 10, -4 },
{ 48053, 10, -4 },
{ 47778, 10, -4 },
{ 50743, 10, -4 },
{ 57456, 10, -4 },
{ 75794, 10, -4 },
{ 92736, 10, -4 },
{ 85551, 10, -4 },
{ 39389, 10, -4 },
{ 25402, 10, -4 },
{ 22478, 10, -4 }
},
y {
{ 8968, 10, -4 },
{ 16974, 10, -4 },
{ -1032, 10, -4 },
{ -39511, 10, -4 },
{ 23968, 10, -4 },
{ -1032, 10, -4 },
{ -2191, 10, -3 },
{ 33446, 10, -4 },
{ -978, 10, -4 },
{ 5603, 10, -4 },
{ 29845, 10, -4 },
{ 39356, 10, -4 },
{ 29845, 10, -4 },
{ 39356, 10, -4 },
{ 8968, 10, -4 },
{ 13968, 10, -4 },
{ -16032, 10, -4 },
{ 26755, 10, -4 },
{ 13968, 10, -4 },
{ -2191, 10, -3 },
{ -6032, 10, -4 },
{ -31421, 10, -4 },
{ -31421, 10, -4 },
{ 8968, 10, -4 },
{ 13035, 10, -4 },
{ -3057, 10, -4 },
{ 23722, 10, -4 },
{ 40645, 10, -4 },
{ 45522, 10, -4 },
{ 32367, 10, -4 },
{ 24476, 10, -4 },
{ 45522, 10, -4 },
{ 40645, 10, -4 },
{ 5868, 10, -4 },
{ -13218, 10, -4 },
{ 18717, 10, -4 },
{ 18717, 10, -4 },
{ -16541, 10, -4 },
{ -24432, 10, -4 },
{ -4132, 10, -4 },
{ -3271, 10, -3 },
{ -37587, 10, -4 },
{ -19994, 10, -4 },
{ 31531, 10, -4 },
{ 39511, 10, -4 },
{ -5126, 10, -4 },
{ 19099, 10, -4 },
{ -8721, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
15,
17,
24
},
aid2 {
24,
26,
25,
26,
18,
6,
21,
25
}
}
}
}
}
},
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 { 597, 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 6
},
{
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 '00000371E07BB800000000000000000000000000000162C580000000
00000000000000018000001E00100000000828C196042D9017C99000A8011577740000802DB112
A0015181B8700880681240D921940000089602C040201C03000000000000000000000000000000
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 "(2S)-N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-(1H-imi
dazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide"
},
{
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 "(2S)-N-[(2S)-1-[(2S)-2-carbamoyl-1-pyrrolidinyl]-3-(1H-imi
dazol-5-yl)-1-oxopropan-2-yl]-5-oxo-2-pyrrolidinecarboxamide"
},
{
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 "(2S)-N-[(2S)-1-[(2S)-2-carbamo
ylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolid
ine-2-carboxamide"
},
{
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 "(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imi
dazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide"
},
{
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 "(2S)-N-[(2S)-1-[(2S)-2-aminocarbonylpyrrolidin-1-yl]-3-(1H
-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]-5-oxidanylidene-pyrrolidine-2-car
boxamide"
},
{
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 "(2S)-N-[(1S)-2-[(2S)-2-carbamoylpyrrolidino]-1-(1H-imidazo
l-5-ylmethyl)-2-keto-ethyl]-5-keto-pyrrolidine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-
7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(
H,20,23)(H,21,25)/t10-,11-,12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XNSAINXGIQZQOO-SRVKXCTJSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -25, 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 "362.17025320"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H22N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "362.38"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3
)C(=O)N"
},
{
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 { 15, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "362.17025320"
}
},
count {
heavy-atom 26,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}