PC-Compounds ::= {
{
id {
id cid 70176416
},
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,
18,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
14,
20,
10,
11,
43,
14,
16,
48,
15,
54,
55,
20,
25,
58,
28,
30,
9,
11,
12,
35,
10,
36,
37,
14,
38,
39,
40,
13,
41,
42,
15,
44,
45,
46,
47,
17,
49,
50,
18,
51,
52,
19,
20,
53,
21,
22,
23,
56,
24,
57,
26,
59,
26,
60,
27,
28,
61,
29,
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,
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 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 18,
above 17,
top 19,
bottom 20,
below 53,
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
},
conformers {
{
x {
{ 107282, 10, -4 },
{ 72641, 10, -4 },
{ 90532, 10, -4 },
{ 89962, 10, -4 },
{ 107243, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 103622, 10, -4 },
{ 106712, 10, -4 },
{ 98622, 10, -4 },
{ 93622, 10, -4 },
{ 1095, 10, -2 },
{ 105432, 10, -4 },
{ 98622, 10, -4 },
{ 11131, 10, -3 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 55321, 10, -4 },
{ 107282, 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 },
{ 100807, 10, -4 },
{ 109812, 10, -4 },
{ 112376, 10, -4 },
{ 93098, 10, -4 },
{ 9427, 10, -3 },
{ 87557, 10, -4 },
{ 113807, 10, -4 },
{ 11464, 10, -3 },
{ 84635, 10, -4 },
{ 101125, 10, -4 },
{ 100292, 10, -4 },
{ 115617, 10, -4 },
{ 11645, 10, -3 },
{ 84592, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 79181, 10, -4 },
{ 75196, 10, -4 },
{ 75932, 10, -4 },
{ 110887, 10, -4 },
{ 101077, 10, -4 },
{ 84592, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 112651, 10, -4 },
{ 112651, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -12254, 10, -4 },
{ -52255, 10, -4 },
{ 8623, 10, -4 },
{ -12254, 10, -4 },
{ 52585, 10, -4 },
{ -37254, 10, -4 },
{ -57255, 10, -4 },
{ 18134, 10, -4 },
{ 8623, 10, -4 },
{ 2746, 10, -4 },
{ 18134, 10, -4 },
{ 26224, 10, -4 },
{ 3536, 10, -3 },
{ -7254, 10, -4 },
{ 4345, 10, -3 },
{ -22254, 10, -4 },
{ -27254, 10, -4 },
{ -37254, 10, -4 },
{ -42255, 10, -4 },
{ -42255, 10, -4 },
{ -52255, 10, -4 },
{ -37254, 10, -4 },
{ -57255, 10, -4 },
{ -42255, 10, -4 },
{ -42255, 10, -4 },
{ -52255, 10, -4 },
{ -37254, 10, -4 },
{ -52255, 10, -4 },
{ -42255, 10, -4 },
{ -52255, 10, -4 },
{ -36908, 10, -4 },
{ -57601, 10, -4 },
{ -42046, 10, -4 },
{ -52463, 10, -4 },
{ 23658, 10, -4 },
{ 3254, 10, -4 },
{ 11145, 10, -4 },
{ -69, 10, -4 },
{ 243, 10, -2 },
{ 19423, 10, -4 },
{ 21764, 10, -4 },
{ 29691, 10, -4 },
{ 6707, 10, -4 },
{ 3982, 10, -3 },
{ 31893, 10, -4 },
{ 3899, 10, -3 },
{ 46917, 10, -4 },
{ -9154, 10, -4 },
{ -28081, 10, -4 },
{ -21178, 10, -4 },
{ -21428, 10, -4 },
{ -28331, 10, -4 },
{ -34154, 10, -4 },
{ 57601, 10, -4 },
{ 53233, 10, -4 },
{ -55354, 10, -4 },
{ -31054, 10, -4 },
{ -31054, 10, -4 },
{ -63454, 10, -4 },
{ -39154, 10, -4 },
{ -55354, 10, -4 },
{ -31054, 10, -4 },
{ -55354, 10, -4 },
{ -30708, 10, -4 },
{ -63801, 10, -4 },
{ -38926, 10, -4 },
{ -55583, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
10,
18,
19,
19,
21,
22,
23,
24,
25,
25,
27,
29,
29,
30,
31,
32,
33
},
aid2 {
28,
30,
12,
14,
17,
21,
22,
23,
24,
26,
26,
27,
28,
29,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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
2008D8A1B874980860F2C095B1942008609600C8C8071C89C08E80000000000200000000000000
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-[4-oxo-3-phenyl-4-(3-quinolyla
mino)butyl]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-[4-oxo-3-phenyl-4-(3-quinoliny
lamino)butyl]-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-[4-oxo-3-
phenyl-4-(quinolin-3-ylamino)butyl]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-[4-oxo-3-phenyl-4-(quinolin-3-
ylamino)butyl]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-[4-oxidanylidene-3-phenyl-4-(
quinolin-3-ylamino)butyl]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-[4-keto-3-phenyl-4-(3-quinolyl
amino)butyl]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/c28-13-6-7-19-15-25(30-17-19)27(34)29-
14-12-23(20-8-2-1-3-9-20)26(33)32-22-16-21-10-4-5-11-24(21)31-18-22/h1-5,8-11,
16,18-19,23,25,30H,6-7,12-15,17,28H2,(H,29,34)(H,32,33)/t19-,23?,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 "WKBRXRCBDALLSQ-ZSTBOYNDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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)NCCC(C2=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)NCCC(C2=CC=CC=C2)C(=O)NC3=CC4=CC=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 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}