PC-Compounds ::= {
{
id {
id cid 70176698
},
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,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
13,
18,
10,
11,
40,
13,
14,
16,
12,
46,
47,
18,
20,
53,
26,
29,
9,
11,
12,
34,
10,
35,
36,
13,
37,
38,
39,
41,
42,
15,
18,
43,
17,
44,
45,
48,
49,
50,
19,
51,
52,
21,
22,
23,
26,
24,
54,
25,
55,
28,
56,
27,
57,
27,
58,
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,
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 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 9,
bottom 13,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 18,
bottom 15,
below 43,
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
},
conformers {
{
x {
{ 98622, 10, -4 },
{ 72641, 10, -4 },
{ 108327, 10, -4 },
{ 89962, 10, -4 },
{ 138932, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 123109, 10, -4 },
{ 116418, 10, -4 },
{ 107282, 10, -4 },
{ 118109, 10, -4 },
{ 133054, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 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 },
{ 125331, 10, -4 },
{ 121433, 10, -4 },
{ 113318, 10, -4 },
{ 102082, 10, -4 },
{ 116193, 10, -4 },
{ 123773, 10, -4 },
{ 10372, 10, -3 },
{ 138627, 10, -4 },
{ 131345, 10, -4 },
{ 81301, 10, -4 },
{ 79181, 10, -4 },
{ 75196, 10, -4 },
{ 145098, 10, -4 },
{ 13641, 10, -3 },
{ 83762, 10, -4 },
{ 89962, 10, -4 },
{ 96162, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 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 {
{ -1964, 10, -4 },
{ -26963, 10, -4 },
{ -26909, 10, -4 },
{ -16964, 10, -4 },
{ -27372, 10, -4 },
{ -11964, 10, -4 },
{ -31963, 10, -4 },
{ -20328, 10, -4 },
{ -12896, 10, -4 },
{ -16964, 10, -4 },
{ -28988, 10, -4 },
{ -19282, 10, -4 },
{ -11964, 10, -4 },
{ -11964, 10, -4 },
{ -1964, 10, -4 },
{ -26963, 10, -4 },
{ 3036, 10, -4 },
{ -16964, 10, -4 },
{ 13036, 10, -4 },
{ -16964, 10, -4 },
{ 18036, 10, -4 },
{ 18036, 10, -4 },
{ -11964, 10, -4 },
{ 28037, 10, -4 },
{ 28037, 10, -4 },
{ -26963, 10, -4 },
{ 33036, 10, -4 },
{ -16964, 10, -4 },
{ -26963, 10, -4 },
{ -11617, 10, -4 },
{ -3231, 10, -3 },
{ -16755, 10, -4 },
{ -27172, 10, -4 },
{ -14539, 10, -4 },
{ -9252, 10, -4 },
{ -7527, 10, -4 },
{ -2034, 10, -3 },
{ -34884, 10, -4 },
{ -3151, 10, -3 },
{ -31057, 10, -4 },
{ -16564, 10, -4 },
{ -13322, 10, -4 },
{ -18164, 10, -4 },
{ 3863, 10, -4 },
{ -304, 10, -3 },
{ -26724, 10, -4 },
{ -33036, 10, -4 },
{ -26963, 10, -4 },
{ -33164, 10, -4 },
{ -26963, 10, -4 },
{ -279, 10, -3 },
{ 4113, 10, -4 },
{ -5764, 10, -4 },
{ 14936, 10, -4 },
{ 14936, 10, -4 },
{ -5764, 10, -4 },
{ 31136, 10, -4 },
{ 31136, 10, -4 },
{ -30064, 10, -4 },
{ 39236, 10, -4 },
{ -5417, 10, -4 },
{ -3851, 10, -3 },
{ -13635, 10, -4 },
{ -30292, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
10,
14,
19,
19,
20,
20,
21,
22,
23,
24,
25,
28,
28,
29,
30,
31,
32
},
aid2 {
26,
29,
12,
13,
4,
21,
22,
23,
26,
24,
25,
28,
27,
27,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 8
},
{
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 "2021.10.14"
},
value binary '00000371E07BB0000000000000000000000000000001600000003C60
80000000000000B1F400001E00100000000D28C19E043EC0F3C81000A803357754008280203112
2008D8A1B874980860F2C0D1B1942008609600C8C8071889808E00000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,4R)-4-(aminomethyl)-N-methyl-N-[(1R)-3-phenyl-1-(3-qui
nolylcarbamoyl)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 "2021.10.14"
},
value sval "(2S,4R)-4-(aminomethyl)-N-methyl-N-[(2R)-1-oxo-4-phenyl-1-
(3-quinolinylamino)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 "2021.10.14"
},
value sval "(2S,4R)-4-(aminomethyl)-N-methyl-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 "2021.10.14"
},
value sval "(2S,4R)-4-(aminomethyl)-N-methyl-N-[(2R)-1-oxo-4-phenyl-1-
(quinolin-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 "2021.10.14"
},
value sval "(2S,4R)-4-(aminomethyl)-N-methyl-N-[(2R)-1-oxidanylidene-4
-phenyl-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 "2021.10.14"
},
value sval "(2S,4R)-4-(aminomethyl)-N-methyl-N-[(1R)-3-phenyl-1-(3-qui
nolylcarbamoyl)propyl]pyrrolidine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H31N5O2/c1-31(26(33)23-13-19(15-27)16-28-23)24
(12-11-18-7-3-2-4-8-18)25(32)30-21-14-20-9-5-6-10-22(20)29-17-21/h2-10,14,17,1
9,23-24,28H,11-13,15-16,27H2,1H3,(H,30,32)/t19-,23+,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RJMMOJMJDMQRNW-VEXUSMLFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "445.24777525"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H31N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "445.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C(CCC1=CC=CC=C1)C(=O)NC2=CC3=CC=CC=C3N=C2)C(=O)C4CC(CN4
)CN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN([C@H](CCC1=CC=CC=C1)C(=O)NC2=CC3=CC=CC=C3N=C2)C(=O)[C@@
H]4C[C@@H](CN4)CN"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "445.24777525"
}
},
count {
heavy-atom 33,
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
}
}
}