PC-Compounds ::= {
{
id {
id cid 70878788
},
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,
72,
73,
74,
75,
76,
77,
78
},
element {
o,
o,
o,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
40,
41,
41,
42
},
aid2 {
13,
16,
23,
33,
40,
11,
12,
13,
9,
15,
16,
14,
23,
55,
35,
37,
10,
11,
43,
12,
44,
45,
46,
47,
48,
49,
14,
17,
50,
19,
20,
18,
21,
51,
52,
22,
53,
54,
24,
56,
25,
57,
28,
29,
27,
58,
59,
30,
26,
60,
26,
61,
62,
65,
66,
67,
31,
63,
32,
64,
34,
35,
33,
68,
33,
69,
36,
70,
71,
37,
38,
39,
41,
72,
42,
73,
74,
75,
76,
42,
77,
78
},
order {
double,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 11,
bottom 10,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 13,
bottom 17,
below 50,
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
conformers {
{
x {
{ 98622, 10, -4 },
{ 86827, 10, -4 },
{ 63981, 10, -4 },
{ 115942, 10, -4 },
{ 89962, 10, -4 },
{ 100839, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 94962, 10, -4 },
{ 84962, 10, -4 },
{ 98052, 10, -4 },
{ 81871, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 110785, 10, -4 },
{ 96772, 10, -4 },
{ 81301, 10, -4 },
{ 10265, 10, -3 },
{ 116663, 10, -4 },
{ 114852, 10, -4 },
{ 89962, 10, -4 },
{ 98583, 10, -4 },
{ 63981, 10, -4 },
{ 126608, 10, -4 },
{ 124797, 10, -4 },
{ 130675, 10, -4 },
{ 10446, 10, -3 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 115942, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 101085, 10, -4 },
{ 78897, 10, -4 },
{ 8561, 10, -3 },
{ 103716, 10, -4 },
{ 101152, 10, -4 },
{ 78771, 10, -4 },
{ 76208, 10, -4 },
{ 75932, 10, -4 },
{ 79181, 10, -4 },
{ 75196, 10, -4 },
{ 10779, 10, -3 },
{ 106957, 10, -4 },
{ 72641, 10, -4 },
{ 114141, 10, -4 },
{ 111208, 10, -4 },
{ 93442, 10, -4 },
{ 94276, 10, -4 },
{ 130252, 10, -4 },
{ 127319, 10, -4 },
{ 136841, 10, -4 },
{ 98622, 10, -4 },
{ 84592, 10, -4 },
{ 99444, 10, -4 },
{ 108105, 10, -4 },
{ 109476, 10, -4 },
{ 112651, 10, -4 },
{ 98622, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 122142, 10, -4 },
{ 115942, 10, -4 },
{ 109742, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 16465, 10, -4 },
{ -32194, 10, -4 },
{ 26465, 10, -4 },
{ 46465, 10, -4 },
{ 1465, 10, -4 },
{ -22014, 10, -4 },
{ 11465, 10, -4 },
{ -3535, 10, -4 },
{ -13924, 10, -4 },
{ -13924, 10, -4 },
{ -4413, 10, -4 },
{ -4413, 10, -4 },
{ 11465, 10, -4 },
{ 16465, 10, -4 },
{ -20968, 10, -4 },
{ -31149, 10, -4 },
{ 26465, 10, -4 },
{ -39239, 10, -4 },
{ -29059, 10, -4 },
{ -11833, 10, -4 },
{ 31465, 10, -4 },
{ -48375, 10, -4 },
{ 16465, 10, -4 },
{ -28013, 10, -4 },
{ -10788, 10, -4 },
{ -18878, 10, -4 },
{ -56465, 10, -4 },
{ 26465, 10, -4 },
{ 41465, 10, -4 },
{ 11465, 10, -4 },
{ 31465, 10, -4 },
{ 46465, 10, -4 },
{ 41465, 10, -4 },
{ 16465, 10, -4 },
{ 1465, 10, -4 },
{ 11465, 10, -4 },
{ 1465, 10, -4 },
{ 16812, 10, -4 },
{ -3882, 10, -4 },
{ 56465, 10, -4 },
{ 11673, 10, -4 },
{ 1257, 10, -4 },
{ -12954, 10, -4 },
{ -15213, 10, -4 },
{ -2009, 10, -3 },
{ -6935, 10, -4 },
{ 956, 10, -4 },
{ 956, 10, -4 },
{ -6935, 10, -4 },
{ 19565, 10, -4 },
{ 32291, 10, -4 },
{ 25388, 10, -4 },
{ -42706, 10, -4 },
{ -34779, 10, -4 },
{ 5265, 10, -4 },
{ -34722, 10, -4 },
{ -6817, 10, -4 },
{ -44908, 10, -4 },
{ -52835, 10, -4 },
{ -33029, 10, -4 },
{ -5124, 10, -4 },
{ -1823, 10, -3 },
{ 20265, 10, -4 },
{ 44565, 10, -4 },
{ -60109, 10, -4 },
{ -61481, 10, -4 },
{ -52821, 10, -4 },
{ 28365, 10, -4 },
{ 52665, 10, -4 },
{ 22665, 10, -4 },
{ -1635, 10, -4 },
{ 23011, 10, -4 },
{ -10081, 10, -4 },
{ 56465, 10, -4 },
{ 62665, 10, -4 },
{ 56465, 10, -4 },
{ 14794, 10, -4 },
{ -1864, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
14,
15,
15,
19,
20,
21,
21,
24,
25,
28,
29,
30,
30,
31,
32,
34,
36,
36,
37,
38,
39,
41
},
aid2 {
35,
37,
6,
7,
19,
20,
24,
25,
28,
29,
26,
26,
31,
32,
34,
35,
33,
33,
36,
37,
38,
39,
41,
42,
42
}
}
}
}
}
},
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 { 9, 10, 2 }
},
{
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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
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 '00000371F07FB8000000000000000000000000000001600000003C60
C1000000000000B1F400001E00100000000C2CC19E063EC6F3C81400A803357754008288203522
2008D8A1BE6CD80C66FAC4F5BB9431A864D611C8E9C798C9E09E20000000000200004000000000
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 "N-[(1R)-2-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-1-[(
4-methoxyphenyl)methyl]-2-oxo-ethyl]quinoline-3-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 "N-[(2R)-3-(4-methoxyphenyl)-1-oxo-1-[(3R)-3-[N-(1-oxobutyl
)anilino]-1-pyrrolidinyl]propan-2-yl]-3-quinolinecarboxamide"
},
{
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 "N-[(2R)-1-[(3R)-3-(N-butanoyla
nilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]quinoline-3-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 "N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4
-methoxyphenyl)-1-oxopropan-2-yl]quinoline-3-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 "N-[(2R)-1-[(3R)-3-[butanoyl(phenyl)amino]pyrrolidin-1-yl]-
3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]quinoline-3-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 "N-[(1R)-2-[(3R)-3-(N-butyrylanilino)pyrrolidino]-2-keto-1-
p-anisyl-ethyl]quinoline-3-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/C34H36N4O4/c1-3-9-32(39)38(27-11-5-4-6-12-27)28-1
8-19-37(23-28)34(41)31(20-24-14-16-29(42-2)17-15-24)36-33(40)26-21-25-10-7-8-1
3-30(25)35-22-26/h4-8,10-17,21-22,28,31H,3,9,18-20,23H2,1-2H3,(H,36,40)/t28-,3
1-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UIXLGZMHEAXXAI-GRKNLSHJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "564.27365564"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H36N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "564.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)N(C1CCN(C1)C(=O)C(CC2=CC=C(C=C2)OC)NC(=O)C3=CC4=CC
=CC=C4N=C3)C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)N([C@@H]1CCN(C1)C(=O)[C@@H](CC2=CC=C(C=C2)OC)NC(=O
)C3=CC4=CC=CC=C4N=C3)C5=CC=CC=C5"
},
{
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 { 918, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "564.27365564"
}
},
count {
heavy-atom 42,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}