PC-Compounds ::= {
{
id {
id cid 70175686
},
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
},
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,
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,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
14,
17,
19,
11,
13,
42,
10,
17,
43,
14,
15,
45,
19,
22,
52,
20,
55,
56,
28,
31,
12,
13,
36,
12,
14,
37,
38,
39,
40,
41,
16,
19,
44,
18,
46,
47,
20,
21,
48,
49,
50,
51,
23,
24,
25,
28,
26,
53,
27,
54,
29,
57,
30,
58,
30,
59,
60,
31,
32,
61,
33,
34,
62,
35,
63,
35,
64,
65
},
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 12,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 14,
bottom 12,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 6,
top 19,
bottom 16,
below 44,
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
},
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 },
{ 107282, 10, -4 },
{ 116418, 10, -4 },
{ 118109, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 138932, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 148877, 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 },
{ 38, 10, -1 },
{ 89962, 10, -4 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 126486, 10, -4 },
{ 102082, 10, -4 },
{ 121433, 10, -4 },
{ 113318, 10, -4 },
{ 116193, 10, -4 },
{ 123773, 10, -4 },
{ 10372, 10, -3 },
{ 135576, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 79181, 10, -4 },
{ 75196, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 15445, 10, -3 },
{ 147168, 10, -4 },
{ 63981, 10, -4 },
{ 75932, 10, -4 },
{ 103991, 10, -4 },
{ 160921, 10, -4 },
{ 152233, 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 },
{ -13441, 10, -4 },
{ -9374, 10, -4 },
{ -25465, 10, -4 },
{ -8441, 10, -4 },
{ -8441, 10, -4 },
{ 1559, 10, -4 },
{ -2385, 10, -3 },
{ 6559, 10, -4 },
{ -13441, 10, -4 },
{ -22805, 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 },
{ -13441, 10, -4 },
{ 36559, 10, -4 },
{ -23441, 10, -4 },
{ -8094, 10, -4 },
{ -28788, 10, -4 },
{ -13233, 10, -4 },
{ -23649, 10, -4 },
{ -22005, 10, -4 },
{ -16818, 10, -4 },
{ -5729, 10, -4 },
{ -4004, 10, -4 },
{ -31362, 10, -4 },
{ -27987, 10, -4 },
{ -27535, 10, -4 },
{ -10096, 10, -4 },
{ -14641, 10, -4 },
{ -19641, 10, -4 },
{ 7385, 10, -4 },
{ 482, 10, -4 },
{ 733, 10, -4 },
{ 7636, 10, -4 },
{ -20087, 10, -4 },
{ -16845, 10, -4 },
{ -2241, 10, -4 },
{ 18459, 10, -4 },
{ 18459, 10, -4 },
{ -30247, 10, -4 },
{ -36559, 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-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
15,
21,
21,
22,
22,
23,
24,
25,
26,
27,
29,
29,
31,
32,
33,
34
},
aid2 {
28,
31,
5,
14,
6,
23,
24,
25,
28,
26,
27,
29,
30,
30,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
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 { 728, 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 5
},
{
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 '00000371E07BB0000000000000000000000000000001600000003C60
80000000000000B1F400001E00100000000C28C19E043CC0F2C81000A803357754008280203112
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 "(2R,4S)-4-[(2-aminoacetyl)amino]-N-[(1R)-3-phenyl-1-(3-qui
nolylcarbamoyl)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 "(2R,4S)-4-[(2-amino-1-oxoethyl)amino]-N-[(2R)-1-oxo-4-phen
yl-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 "(2R,4S)-4-[(2-aminoacetyl)amino]-N-[(
2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carbo
xamide"
},
{
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 "(2R,4S)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-oxo-4-phenyl-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 "(2R,4S)-4-(2-azanylethanoylamino)-N-[(2R)-1-oxidanylidene-
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 "(2R,4S)-4-(glycylamino)-N-[(1R)-3-phenyl-1-(3-quinolylcarb
amoyl)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/C26H30N6O3/c27-14-24(33)30-20-13-23(29-16-20)26(3
5)32-22(11-10-17-6-2-1-3-7-17)25(34)31-19-12-18-8-4-5-9-21(18)28-15-19/h1-9,12
,15,20,22-23,29H,10-11,13-14,16,27H2,(H,30,33)(H,31,34)(H,32,35)/t20-,22+,23+/
m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OAHQJSOLFLOJIS-MDNUFGMLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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 "474.23793884"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H30N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "474.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(CNC1C(=O)NC(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3)NC
(=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 "C1[C@@H](CN[C@H]1C(=O)N[C@H](CCC2=CC=CC=C2)C(=O)NC3=CC4=CC
=CC=C4N=C3)NC(=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 { 138, 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 "474.23793884"
}
},
count {
heavy-atom 35,
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
}
}
}