PC-Compounds ::= {
{
id {
id cid 69249309
},
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
},
element {
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,
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,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
13,
13,
13,
14,
14,
15,
15,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
30,
30,
31
},
aid2 {
16,
7,
13,
39,
11,
17,
16,
18,
20,
19,
21,
50,
29,
31,
8,
11,
32,
9,
33,
34,
10,
35,
36,
12,
37,
38,
12,
14,
16,
40,
41,
15,
42,
17,
43,
44,
19,
22,
24,
45,
46,
47,
23,
48,
49,
25,
51,
27,
52,
53,
26,
54,
26,
55,
56,
28,
29,
30,
57,
58,
31,
59,
60
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 8,
bottom 11,
below 32,
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
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 115542, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 115542, 10, -4 },
{ 124603, 10, -4 },
{ 89282, 10, -4 },
{ 124603, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 92573, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 103312, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 11547, 10, -3 },
{ 12996, 10, -3 },
{ 12996, 10, -3 },
{ 75062, 10, -4 },
{ 66592, 10, -4 },
{ 68862, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 63301, 10, -4 },
{ 94651, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -10173, 10, -4 },
{ 9827, 10, -4 },
{ 1948, 10, -3 },
{ -10173, 10, -4 },
{ -20173, 10, -4 },
{ -40173, 10, -4 },
{ 19827, 10, -4 },
{ 24827, 10, -4 },
{ 34827, 10, -4 },
{ 39827, 10, -4 },
{ 24827, 10, -4 },
{ 34827, 10, -4 },
{ 4827, 10, -4 },
{ 40173, 10, -4 },
{ 35035, 10, -4 },
{ -5173, 10, -4 },
{ 24618, 10, -4 },
{ -20173, 10, -4 },
{ -25173, 10, -4 },
{ -5173, 10, -4 },
{ -25173, 10, -4 },
{ -25173, 10, -4 },
{ -20173, 10, -4 },
{ -35173, 10, -4 },
{ -35173, 10, -4 },
{ -40173, 10, -4 },
{ -25173, 10, -4 },
{ -20173, 10, -4 },
{ -35173, 10, -4 },
{ -25173, 10, -4 },
{ -35173, 10, -4 },
{ 16727, 10, -4 },
{ 25903, 10, -4 },
{ 19001, 10, -4 },
{ 40653, 10, -4 },
{ 3375, 10, -3 },
{ 44576, 10, -4 },
{ 44576, 10, -4 },
{ 6727, 10, -4 },
{ 10653, 10, -4 },
{ 375, 10, -3 },
{ 46373, 10, -4 },
{ 38156, 10, -4 },
{ 21498, 10, -4 },
{ 196, 10, -4 },
{ -2073, 10, -4 },
{ -10543, 10, -4 },
{ -29923, 10, -4 },
{ -29923, 10, -4 },
{ -13973, 10, -4 },
{ -22073, 10, -4 },
{ -15424, 10, -4 },
{ -15424, 10, -4 },
{ -38273, 10, -4 },
{ -38273, 10, -4 },
{ -46373, 10, -4 },
{ -13973, 10, -4 },
{ -38273, 10, -4 },
{ -22073, 10, -4 },
{ -38273, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
6,
6,
7,
11,
12,
14,
15,
18,
18,
19,
22,
24,
25,
27,
27,
28,
30
},
aid2 {
11,
17,
29,
31,
2,
12,
14,
15,
17,
19,
22,
24,
25,
26,
26,
28,
29,
30,
31
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 558, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BA0000000000000000000000000000000000000003C78
81000000000000B1F000001E00100000000C28C19E043EC093C81000A803357754008280203102
2008D8A0B874980860E2C091B1942008609600C8C8071080800E00000000000000200000008000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methyl-N-[2-[2-(3-pyridyl)ethylamino]phenyl]-2-(5,6,7,8-
tetrahydroquinolin-8-ylamino)acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methyl-N-[2-[2-(3-pyridinyl)ethylamino]phenyl]-2-(5,6,7,
8-tetrahydroquinolin-8-ylamino)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methyl-N-[2-(2-pyridin-3-ylethylamino)phen
yl]-2-(5,6,7,8-tetrahydroquinolin-8-ylamino)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methyl-N-[2-(2-pyridin-3-ylethylamino)phenyl]-2-(5,6,7,8
-tetrahydroquinolin-8-ylamino)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methyl-N-[2-(2-pyridin-3-ylethylamino)phenyl]-2-(5,6,7,8
-tetrahydroquinolin-8-ylamino)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methyl-N-[2-[2-(3-pyridyl)ethylamino]phenyl]-2-(5,6,7,8-
tetrahydroquinolin-8-ylamino)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C25H29N5O/c1-30(24(31)18-29-22-11-4-8-20-9-6-15-2
8-25(20)22)23-12-3-2-10-21(23)27-16-13-19-7-5-14-26-17-19/h2-3,5-7,9-10,12,14-
15,17,22,27,29H,4,8,11,13,16,18H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ICYXORNWPGUPJX-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 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 "415.23721057"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H29N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "415.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C1=CC=CC=C1NCCC2=CN=CC=C2)C(=O)CNC3CCCC4=C3N=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C1=CC=CC=C1NCCC2=CN=CC=C2)C(=O)CNC3CCCC4=C3N=CC=C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 702, 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 "415.23721057"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}