PC-Compounds ::= {
{
id {
id cid 70290662
},
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
},
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,
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,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
13,
19,
10,
11,
40,
13,
14,
15,
12,
47,
48,
19,
24,
55,
27,
29,
9,
11,
12,
34,
10,
35,
36,
13,
37,
38,
39,
41,
42,
16,
43,
44,
17,
45,
46,
18,
49,
50,
19,
51,
52,
20,
21,
22,
53,
23,
54,
25,
56,
25,
57,
26,
27,
58,
28,
59,
60,
29,
30,
31,
32,
61,
33,
62,
33,
63,
64
},
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,
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 34,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 9,
bottom 13,
below 37,
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
},
conformers {
{
x {
{ 107282, 10, -4 },
{ 72641, 10, -4 },
{ 116988, 10, -4 },
{ 98622, 10, -4 },
{ 147592, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 131769, 10, -4 },
{ 125078, 10, -4 },
{ 115942, 10, -4 },
{ 126769, 10, -4 },
{ 141714, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 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 },
{ 121978, 10, -4 },
{ 130094, 10, -4 },
{ 110743, 10, -4 },
{ 132433, 10, -4 },
{ 124853, 10, -4 },
{ 11238, 10, -3 },
{ 140005, 10, -4 },
{ 147287, 10, -4 },
{ 104728, 10, -4 },
{ 100742, 10, -4 },
{ 85976, 10, -4 },
{ 93947, 10, -4 },
{ 153758, 10, -4 },
{ 14507, 10, -3 },
{ 83856, 10, -4 },
{ 87841, 10, -4 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 103991, 10, -4 },
{ 75932, 10, -4 },
{ 63981, 10, -4 },
{ 103991, 10, -4 },
{ 75932, 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 },
{ -27327, 10, -4 },
{ -2381, 10, -4 },
{ -12327, 10, -4 },
{ -1918, 10, -4 },
{ -12327, 10, -4 },
{ -32327, 10, -4 },
{ -8963, 10, -4 },
{ -16394, 10, -4 },
{ -12327, 10, -4 },
{ -302, 10, -4 },
{ -10008, 10, -4 },
{ -17327, 10, -4 },
{ -2327, 10, -4 },
{ -17327, 10, -4 },
{ 2673, 10, -4 },
{ -12327, 10, -4 },
{ 12673, 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 },
{ -21763, 10, -4 },
{ -20038, 10, -4 },
{ -895, 10, -3 },
{ 2219, 10, -4 },
{ 5594, 10, -4 },
{ 1767, 10, -4 },
{ -15968, 10, -4 },
{ -12726, 10, -4 },
{ -3403, 10, -4 },
{ 3499, 10, -4 },
{ -22076, 10, -4 },
{ -22076, 10, -4 },
{ -2566, 10, -4 },
{ 3746, 10, -4 },
{ 375, 10, -3 },
{ -3153, 10, -4 },
{ -7577, 10, -4 },
{ -7577, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
10,
18,
18,
20,
21,
22,
23,
24,
24,
26,
28,
28,
29,
30,
31,
32
},
aid2 {
27,
29,
12,
13,
20,
21,
22,
23,
25,
25,
26,
27,
28,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 638, 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 3
},
{
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
80000000000000B1F400001E00100000000D28C19E043CC0F3C81000A803357754008280203112
2008D8A1B874980860FAC0D1B1942008609600C8C8071881800E00000000000200000000000000
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-(aminomethyl)-N-[3-oxo-3-(3-quinolylamino)propyl]-N-(2-p
henylethyl)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-(aminomethyl)-N-[3-oxo-3-(3-quinolinylamino)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-(aminomethyl)-N-[3-oxo-3-(quinolin-3-ylamino)prop
yl]-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-(aminomethyl)-N-[3-oxo-3-(quinolin-3-ylamino)propyl]-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-(aminomethyl)-N-[3-oxidanylidene-3-(quinolin-3-ylamino)p
ropyl]-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-(aminomethyl)-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/C26H31N5O2/c27-16-20-14-24(28-17-20)26(33)31(12-1
0-19-6-2-1-3-7-19)13-11-25(32)30-22-15-21-8-4-5-9-23(21)29-18-22/h1-9,15,18,20
,24,28H,10-14,16-17,27H2,(H,30,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JJYFGKUABHRBQU-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 { 18, 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 "445.24777525"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H31N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.6"
},
{
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)N(CCC2=CC=CC=C2)CCC(=O)NC3=CC4=CC=CC=C4N=C3)CN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(CNC1C(=O)N(CCC2=CC=CC=C2)CCC(=O)NC3=CC4=CC=CC=C4N=C3)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 { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.24777525"
}
},
count {
heavy-atom 33,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}