PC-Compounds ::= {
{
id {
id cid 66842822
},
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
},
element {
o,
o,
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,
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,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
22,
24,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29
},
aid2 {
14,
23,
14,
15,
39,
13,
16,
40,
22,
23,
49,
27,
29,
8,
9,
30,
31,
10,
32,
33,
11,
34,
35,
12,
36,
37,
12,
13,
14,
15,
38,
17,
18,
19,
41,
20,
42,
21,
23,
21,
43,
44,
24,
45,
46,
25,
47,
48,
26,
27,
28,
50,
51,
29,
52,
53
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 133263, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 115942, 10, -4 },
{ 124603, 10, -4 },
{ 124603, 10, -4 },
{ 133263, 10, -4 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 },
{ 33107, 10, -4 },
{ 25124, 10, -4 },
{ 25124, 10, -4 },
{ 33107, 10, -4 },
{ 6069, 10, -3 },
{ 6069, 10, -3 },
{ 41291, 10, -4 },
{ 63981, 10, -4 },
{ 49951, 10, -4 },
{ 63981, 10, -4 },
{ 7801, 10, -3 },
{ 94637, 10, -4 },
{ 102607, 10, -4 },
{ 111267, 10, -4 },
{ 103297, 10, -4 },
{ 89962, 10, -4 },
{ 110573, 10, -4 },
{ 124603, 10, -4 },
{ 124603, 10, -4 },
{ 138632, 10, -4 }
},
y {
{ -3, 10, 0 },
{ -0, 10, 0 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ -4792, 10, -4 },
{ -15208, 10, -4 },
{ 347, 10, -4 },
{ -20347, 10, -4 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ 0, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ -5, 10, -1 },
{ -0, 10, 0 },
{ 1045, 10, -4 },
{ -5853, 10, -4 },
{ -14147, 10, -4 },
{ -21045, 10, -4 },
{ 5044, 10, -4 },
{ 5137, 10, -4 },
{ -25137, 10, -4 },
{ -25044, 10, -4 },
{ -19, 10, -2 },
{ -181, 10, -2 },
{ 131, 10, -2 },
{ 38, 10, -2 },
{ 281, 10, -2 },
{ 362, 10, -2 },
{ 281, 10, -2 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 212, 10, -2 },
{ -31, 10, -2 },
{ 212, 10, -2 },
{ -112, 10, -2 },
{ -31, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
6,
6,
11,
11,
12,
13,
16,
16,
17,
18,
19,
20,
25,
25,
26,
28
},
aid2 {
14,
15,
27,
29,
12,
13,
14,
15,
17,
18,
19,
20,
21,
21,
26,
27,
28,
29
}
}
}
}
}
},
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 { 684, 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 4
},
{
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 3
},
{
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 6
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C40
8100000000000081C000001E00100000000C08C19A043CC092C81000A802357754008280203502
2008D8A13864D80820F2C09591842108609600C8C9871C88808E00000040000000000000008000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N-
[2-(3-pyridyl)ethyl]benzamide"
},
{
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 "3-[(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N-
[2-(3-pyridinyl)ethyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)am
ino]-N-(2-pyridin-3-ylethyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N-
(2-pyridin-3-ylethyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(1-oxidanylidene-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl
)amino]-N-(2-pyridin-3-ylethyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(1-keto-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N
-[2-(3-pyridyl)ethyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H24N4O2/c28-22(25-12-10-16-5-4-11-24-14-16)17-
6-3-7-18(13-17)27-21-15-26-23(29)20-9-2-1-8-19(20)21/h3-7,11,13-15,27H,1-2,8-1
0,12H2,(H,25,28)(H,26,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XFDFILJOHPTWNF-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 { 26, 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 "388.18992602"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H24N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC2=C(C1)C(=CNC2=O)NC3=CC=CC(=C3)C(=O)NCCC4=CN=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC2=C(C1)C(=CNC2=O)NC3=CC=CC(=C3)C(=O)NCCC4=CN=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 { 831, 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 "388.18992602"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}