PC-Compounds ::= {
{
id {
id cid 70177952
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
14,
17,
21,
12,
13,
43,
10,
15,
17,
14,
16,
44,
21,
23,
55,
19,
56,
57,
29,
32,
11,
13,
37,
12,
38,
39,
14,
40,
41,
42,
45,
46,
47,
18,
21,
48,
19,
20,
49,
50,
51,
52,
22,
53,
54,
24,
25,
26,
29,
27,
58,
28,
59,
31,
60,
30,
61,
30,
62,
63,
64,
32,
33,
34,
35,
65,
36,
66,
36,
67,
68
},
order {
double,
double,
double,
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,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 13,
bottom 11,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 11,
bottom 14,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 21,
bottom 18,
below 48,
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
},
conformers {
{
x {
{ 98622, 10, -4 },
{ 134865, 10, -4 },
{ 72641, 10, -4 },
{ 108327, 10, -4 },
{ 133054, 10, -4 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 154755, 10, -4 },
{ 4666, 10, -3 },
{ 123109, 10, -4 },
{ 116418, 10, -4 },
{ 107282, 10, -4 },
{ 118109, 10, -4 },
{ 98622, 10, -4 },
{ 137121, 10, -4 },
{ 81301, 10, -4 },
{ 138932, 10, -4 },
{ 81301, 10, -4 },
{ 148877, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 55321, 10, -4 },
{ 89962, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 126486, 10, -4 },
{ 121433, 10, -4 },
{ 113318, 10, -4 },
{ 102082, 10, -4 },
{ 116193, 10, -4 },
{ 123773, 10, -4 },
{ 10372, 10, -3 },
{ 89962, 10, -4 },
{ 142785, 10, -4 },
{ 139643, 10, -4 },
{ 131457, 10, -4 },
{ 81301, 10, -4 },
{ 79181, 10, -4 },
{ 75196, 10, -4 },
{ 15445, 10, -3 },
{ 147168, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 63981, 10, -4 },
{ 160921, 10, -4 },
{ 152233, 10, -4 },
{ 75932, 10, -4 },
{ 103991, 10, -4 },
{ 4666, 10, -3 },
{ 75932, 10, -4 },
{ 103991, 10, -4 },
{ 6069, 10, -3 },
{ 89962, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 1559, 10, -4 },
{ -32986, 10, -4 },
{ -23441, 10, -4 },
{ -23386, 10, -4 },
{ -1576, 10, -3 },
{ -13441, 10, -4 },
{ -8441, 10, -4 },
{ -30895, 10, -4 },
{ -28441, 10, -4 },
{ -16805, 10, -4 },
{ -9374, 10, -4 },
{ -13441, 10, -4 },
{ -25465, 10, -4 },
{ -8441, 10, -4 },
{ -6624, 10, -4 },
{ -8441, 10, -4 },
{ -2385, 10, -3 },
{ 1559, 10, -4 },
{ -22805, 10, -4 },
{ 6559, 10, -4 },
{ -13441, 10, -4 },
{ 16559, 10, -4 },
{ -13441, 10, -4 },
{ 21559, 10, -4 },
{ 21559, 10, -4 },
{ -8441, 10, -4 },
{ 31559, 10, -4 },
{ 31559, 10, -4 },
{ -23441, 10, -4 },
{ 36559, 10, -4 },
{ -13441, 10, -4 },
{ -23441, 10, -4 },
{ -8094, 10, -4 },
{ -28788, 10, -4 },
{ -13233, 10, -4 },
{ -23649, 10, -4 },
{ -22005, 10, -4 },
{ -5729, 10, -4 },
{ -4004, 10, -4 },
{ -16818, 10, -4 },
{ -31362, 10, -4 },
{ -27987, 10, -4 },
{ -27535, 10, -4 },
{ -19641, 10, -4 },
{ -9146, 10, -4 },
{ -96, 10, -3 },
{ -4103, 10, -4 },
{ -14641, 10, -4 },
{ 7385, 10, -4 },
{ 482, 10, -4 },
{ -20087, 10, -4 },
{ -16845, 10, -4 },
{ 733, 10, -4 },
{ 7636, 10, -4 },
{ -2241, 10, -4 },
{ -30247, 10, -4 },
{ -36559, 10, -4 },
{ 18459, 10, -4 },
{ 18459, 10, -4 },
{ -2241, 10, -4 },
{ 34659, 10, -4 },
{ 34659, 10, -4 },
{ -26541, 10, -4 },
{ 42759, 10, -4 },
{ -1895, 10, -4 },
{ -34987, 10, -4 },
{ -10112, 10, -4 },
{ -2677, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
12,
16,
22,
22,
23,
23,
24,
25,
26,
27,
28,
31,
31,
32,
33,
34,
35
},
aid2 {
29,
32,
5,
14,
6,
24,
25,
26,
29,
27,
28,
31,
30,
30,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 758, 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 6
},
{
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 4
},
{
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 '00000371F07BB0000000000000000000000000000001600000003C60
80000000000000B1F400001E00100000000C28C19E043EC0F3C81000A803357754008280203112
2008D8A1B874980860F2C0D1B1942008609600C8C8071C89808E00000000000200000000000000
040000000000000000'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 "(2S,4R)-4-[(2-aminoacetyl)-methyl-amino]-N-[(1R)-3-phenyl-
1-(3-quinolylcarbamoyl)propyl]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 "2021.05.07"
},
value sval "(2S,4R)-4-[(2-amino-1-oxoethyl)-methylamino]-N-[(2R)-1-oxo
-4-phenyl-1-(3-quinolinylamino)butan-2-yl]-2-pyrrolidinecarboxamide"
},
{
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 "(2S,4R)-4-[(2-aminoacetyl)-methylamino]-N
-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-
2-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 "(2S,4R)-4-[(2-aminoacetyl)-methylamino]-N-[(2R)-1-oxo-4-ph
enyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-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 "(2S,4R)-4-[2-azanylethanoyl(methyl)amino]-N-[(2R)-1-oxidan
ylidene-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-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 "(2S,4R)-4-[glycyl(methyl)amino]-N-[(1R)-3-phenyl-1-(3-quin
olylcarbamoyl)propyl]pyrrolidine-2-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/C27H32N6O3/c1-33(25(34)15-28)21-14-24(30-17-21)27
(36)32-23(12-11-18-7-3-2-4-8-18)26(35)31-20-13-19-9-5-6-10-22(19)29-16-20/h2-1
0,13,16,21,23-24,30H,11-12,14-15,17,28H2,1H3,(H,31,35)(H,32,36)/t21-,23-,24+/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RVIXWQMVVHJPNF-JRFVFWCSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "488.25358890"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H32N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "488.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1CC(NC1)C(=O)NC(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C
3)C(=O)CN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN([C@@H]1C[C@H](NC1)C(=O)N[C@H](CCC2=CC=CC=C2)C(=O)NC3=CC
4=CC=CC=C4N=C3)C(=O)CN"
},
{
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 { 129, 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 "488.25358890"
}
},
count {
heavy-atom 36,
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
}
}
}