PC-Compounds ::= {
{
id {
id cid 70174990
},
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
},
element {
o,
o,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
15,
15,
16,
16,
16,
17,
17,
17,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
14,
18,
10,
11,
43,
14,
16,
46,
15,
54,
55,
18,
21,
56,
27,
30,
9,
11,
12,
35,
10,
36,
37,
14,
38,
39,
40,
13,
41,
42,
15,
44,
45,
47,
48,
17,
18,
49,
19,
50,
51,
20,
52,
53,
22,
23,
24,
27,
25,
57,
26,
58,
29,
59,
28,
60,
28,
61,
62,
63,
30,
31,
32,
33,
64,
34,
65,
34,
66,
67
},
order {
double,
double,
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,
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 8,
above 9,
top 11,
bottom 12,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 9,
bottom 14,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 18,
bottom 17,
below 49,
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
},
conformers {
{
x {
{ 98622, 10, -4 },
{ 72641, 10, -4 },
{ 116418, 10, -4 },
{ 89962, 10, -4 },
{ 146134, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 118109, 10, -4 },
{ 108327, 10, -4 },
{ 107282, 10, -4 },
{ 123109, 10, -4 },
{ 122176, 10, -4 },
{ 132121, 10, -4 },
{ 98622, 10, -4 },
{ 136189, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 98622, 10, -4 },
{ 81301, 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 },
{ 1243, 10, -2 },
{ 102127, 10, -4 },
{ 107679, 10, -4 },
{ 107607, 10, -4 },
{ 128125, 10, -4 },
{ 127257, 10, -4 },
{ 11616, 10, -3 },
{ 122609, 10, -4 },
{ 117707, 10, -4 },
{ 138137, 10, -4 },
{ 131689, 10, -4 },
{ 89962, 10, -4 },
{ 130173, 10, -4 },
{ 136621, 10, -4 },
{ 81301, 10, -4 },
{ 79181, 10, -4 },
{ 75196, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 148656, 10, -4 },
{ 149778, 10, -4 },
{ 63981, 10, -4 },
{ 103991, 10, -4 },
{ 75932, 10, -4 },
{ 4666, 10, -3 },
{ 103991, 10, -4 },
{ 75932, 10, -4 },
{ 6069, 10, -3 },
{ 89962, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 9025, 10, -4 },
{ -15975, 10, -4 },
{ -1908, 10, -4 },
{ -5975, 10, -4 },
{ -38361, 10, -4 },
{ -975, 10, -4 },
{ -20975, 10, -4 },
{ -17999, 10, -4 },
{ -1592, 10, -3 },
{ -5975, 10, -4 },
{ -9339, 10, -4 },
{ -27135, 10, -4 },
{ -2818, 10, -3 },
{ -975, 10, -4 },
{ -37316, 10, -4 },
{ -975, 10, -4 },
{ 9025, 10, -4 },
{ -5975, 10, -4 },
{ 14025, 10, -4 },
{ 24025, 10, -4 },
{ -5975, 10, -4 },
{ 29025, 10, -4 },
{ 29025, 10, -4 },
{ -975, 10, -4 },
{ 39025, 10, -4 },
{ 39025, 10, -4 },
{ -15975, 10, -4 },
{ 44025, 10, -4 },
{ -5975, 10, -4 },
{ -15975, 10, -4 },
{ -628, 10, -4 },
{ -21322, 10, -4 },
{ -5767, 10, -4 },
{ -16183, 10, -4 },
{ -18324, 10, -4 },
{ -1592, 10, -3 },
{ -22086, 10, -4 },
{ 216, 10, -4 },
{ -12983, 10, -4 },
{ -4732, 10, -4 },
{ -28635, 10, -4 },
{ -3332, 10, -3 },
{ 4157, 10, -4 },
{ -2668, 10, -3 },
{ -21995, 10, -4 },
{ -12175, 10, -4 },
{ -38816, 10, -4 },
{ -43501, 10, -4 },
{ -7175, 10, -4 },
{ 14851, 10, -4 },
{ 7948, 10, -4 },
{ 8199, 10, -4 },
{ 15102, 10, -4 },
{ -44025, 10, -4 },
{ -33345, 10, -4 },
{ 5225, 10, -4 },
{ 25925, 10, -4 },
{ 25925, 10, -4 },
{ 5225, 10, -4 },
{ 42125, 10, -4 },
{ 42125, 10, -4 },
{ -19075, 10, -4 },
{ 50225, 10, -4 },
{ 5571, 10, -4 },
{ -27521, 10, -4 },
{ -2646, 10, -4 },
{ -19304, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
10,
16,
20,
20,
21,
21,
22,
23,
24,
25,
26,
29,
29,
30,
31,
32,
33
},
aid2 {
27,
30,
12,
14,
4,
22,
23,
24,
27,
25,
26,
29,
28,
28,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 653, 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 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 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
80000000000000B1F400001E00100000000D28C19E043CC0F2C81000A803357754008280203112
2008D8A1B874980860F2C091B1942008609600C8C8071889808E00000000000200000000000000
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,4S)-4-(3-aminopropyl)-N-[(1R)-3-phenyl-1-(3-quinolylca
rbamoyl)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,4S)-4-(3-aminopropyl)-N-[(2R)-1-oxo-4-phenyl-1-(3-quin
olinylamino)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,4S)-4-(3-aminopropyl)-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,4S)-4-(3-aminopropyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinol
in-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,4S)-4-(3-azanylpropyl)-N-[(2R)-1-oxidanylidene-4-pheny
l-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,4S)-4-(3-aminopropyl)-N-[(1R)-3-phenyl-1-(3-quinolylca
rbamoyl)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/C27H33N5O2/c28-14-6-9-20-15-25(29-17-20)27(34)32-
24(13-12-19-7-2-1-3-8-19)26(33)31-22-16-21-10-4-5-11-23(21)30-18-22/h1-5,7-8,1
0-11,16,18,20,24-25,29H,6,9,12-15,17,28H2,(H,31,33)(H,32,34)/t20-,24+,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GHISTTQGCWUFJD-AMDXRBSFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "459.26342531"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H33N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.6"
},
{
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)CC
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=C
C=CC=C4N=C3)CCCN"
},
{
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 { 109, 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 "459.26342531"
}
},
count {
heavy-atom 34,
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
}
}
}