PC-Compounds ::= {
{
id {
id cid 70290533
},
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
},
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,
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
}
},
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,
21,
21,
22,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
14,
17,
23,
11,
13,
44,
10,
17,
45,
14,
15,
16,
19,
58,
59,
23,
28,
62,
31,
33,
12,
13,
38,
12,
14,
39,
40,
41,
42,
43,
18,
46,
47,
20,
48,
49,
19,
21,
50,
51,
22,
52,
23,
53,
54,
24,
25,
55,
56,
57,
26,
60,
27,
61,
29,
63,
29,
64,
30,
31,
65,
32,
66,
67,
33,
34,
35,
36,
68,
37,
69,
37,
70,
71
},
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,
single,
single,
single,
single,
single,
double,
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 12,
bottom 13,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 12,
bottom 14,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 7,
top 17,
bottom 22,
below 52,
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
},
conformers {
{
x {
{ 107282, 10, -4 },
{ 143525, 10, -4 },
{ 72641, 10, -4 },
{ 116988, 10, -4 },
{ 141714, 10, -4 },
{ 98622, 10, -4 },
{ 163415, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 131769, 10, -4 },
{ 115942, 10, -4 },
{ 125078, 10, -4 },
{ 126769, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 147592, 10, -4 },
{ 89962, 10, -4 },
{ 157537, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 161605, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 55321, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 135146, 10, -4 },
{ 110743, 10, -4 },
{ 121978, 10, -4 },
{ 130094, 10, -4 },
{ 132433, 10, -4 },
{ 124853, 10, -4 },
{ 11238, 10, -3 },
{ 144236, 10, -4 },
{ 104728, 10, -4 },
{ 100742, 10, -4 },
{ 85976, 10, -4 },
{ 93947, 10, -4 },
{ 83856, 10, -4 },
{ 87841, 10, -4 },
{ 155016, 10, -4 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 155941, 10, -4 },
{ 164127, 10, -4 },
{ 167269, 10, -4 },
{ 169581, 10, -4 },
{ 160894, 10, -4 },
{ 75932, 10, -4 },
{ 103991, 10, -4 },
{ 63981, 10, -4 },
{ 75932, 10, -4 },
{ 103991, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -27327, 10, -4 },
{ 7218, 10, -4 },
{ -27327, 10, -4 },
{ -2381, 10, -4 },
{ -10008, 10, -4 },
{ -12327, 10, -4 },
{ 5127, 10, -4 },
{ -12327, 10, -4 },
{ -32327, 10, -4 },
{ -8963, 10, -4 },
{ -12327, 10, -4 },
{ -16394, 10, -4 },
{ -302, 10, -4 },
{ -17327, 10, -4 },
{ -2327, 10, -4 },
{ -17327, 10, -4 },
{ -1918, 10, -4 },
{ 2673, 10, -4 },
{ -2963, 10, -4 },
{ -12327, 10, -4 },
{ 12673, 10, -4 },
{ -12099, 10, -4 },
{ -17327, 10, -4 },
{ 17673, 10, -4 },
{ 17673, 10, -4 },
{ 27673, 10, -4 },
{ 27673, 10, -4 },
{ -17327, 10, -4 },
{ 32673, 10, -4 },
{ -12327, 10, -4 },
{ -27327, 10, -4 },
{ -17327, 10, -4 },
{ -27327, 10, -4 },
{ -1198, 10, -3 },
{ -32673, 10, -4 },
{ -17118, 10, -4 },
{ -27535, 10, -4 },
{ -3763, 10, -4 },
{ -895, 10, -3 },
{ -21763, 10, -4 },
{ -20038, 10, -4 },
{ 2219, 10, -4 },
{ 5594, 10, -4 },
{ 1767, 10, -4 },
{ -15672, 10, -4 },
{ -3403, 10, -4 },
{ 3499, 10, -4 },
{ -22076, 10, -4 },
{ -22076, 10, -4 },
{ 375, 10, -3 },
{ -3153, 10, -4 },
{ 2701, 10, -4 },
{ -7577, 10, -4 },
{ -7577, 10, -4 },
{ -1462, 10, -3 },
{ -17762, 10, -4 },
{ -9577, 10, -4 },
{ 4479, 10, -4 },
{ 10791, 10, -4 },
{ 14573, 10, -4 },
{ 14573, 10, -4 },
{ -6127, 10, -4 },
{ 30773, 10, -4 },
{ 30773, 10, -4 },
{ 38873, 10, -4 },
{ -6127, 10, -4 },
{ -30427, 10, -4 },
{ -578, 10, -3 },
{ -38873, 10, -4 },
{ -13998, 10, -4 },
{ -30656, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
19,
21,
21,
24,
25,
26,
27,
28,
28,
30,
32,
32,
33,
34,
35,
36
},
aid2 {
31,
33,
5,
14,
7,
24,
25,
26,
27,
29,
29,
30,
31,
32,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 773, 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 10
},
{
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
2008D8A1B874980860FAC0D1B1942008609600C8C8071C81800E00000000000200000000000000
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 "4-(2-aminopropanoylamino)-N-[3-oxo-3-(3-quinolylamino)prop
yl]-N-(2-phenylethyl)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 "4-[(2-amino-1-oxopropyl)amino]-N-[3-oxo-3-(3-quinolinylami
no)propyl]-N-(2-phenylethyl)-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 "4-(2-aminopropanoylamino)-N-[3-oxo-3-(quinolin-3-yl
amino)propyl]-N-(2-phenylethyl)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 "4-(2-aminopropanoylamino)-N-[3-oxo-3-(quinolin-3-ylamino)p
ropyl]-N-(2-phenylethyl)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 "4-(2-azanylpropanoylamino)-N-[3-oxidanylidene-3-(quinolin-
3-ylamino)propyl]-N-(2-phenylethyl)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 "4-(alanylamino)-N-[3-keto-3-(3-quinolylamino)propyl]-N-phe
nethyl-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/C28H34N6O3/c1-19(29)27(36)33-23-16-25(31-18-23)28
(37)34(13-11-20-7-3-2-4-8-20)14-12-26(35)32-22-15-21-9-5-6-10-24(21)30-17-22/h
2-10,15,17,19,23,25,31H,11-14,16,18,29H2,1H3,(H,32,35)(H,33,36)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VOAXPDITGZLKQW-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 { 14, 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 "502.26923897"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H34N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "502.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)NC1CC(NC1)C(=O)N(CCC2=CC=CC=C2)CCC(=O)NC3=CC4=CC=C
C=C4N=C3)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)NC1CC(NC1)C(=O)N(CCC2=CC=CC=C2)CCC(=O)NC3=CC4=CC=C
C=C4N=C3)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "502.26923897"
}
},
count {
heavy-atom 37,
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
}
}
}