PC-Compounds ::= {
{
id {
id cid 68750236
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
13,
13,
15,
15,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
23,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31
},
aid2 {
14,
24,
8,
9,
14,
14,
20,
42,
19,
24,
49,
20,
28,
8,
10,
32,
33,
34,
35,
11,
36,
37,
11,
12,
13,
15,
38,
16,
39,
16,
40,
41,
18,
19,
43,
44,
21,
45,
46,
47,
48,
22,
26,
27,
25,
50,
24,
25,
28,
53,
29,
51,
30,
52,
54,
31,
55,
31,
56,
57
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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,
double,
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,
54,
55,
56,
57
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 107282, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 115942, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 133263, 10, -4 },
{ 141923, 10, -4 },
{ 124603, 10, -4 },
{ 81301, 10, -4 },
{ 150583, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 89962, 10, -4 },
{ 159244, 10, -4 },
{ 150583, 10, -4 },
{ 98622, 10, -4 },
{ 167904, 10, -4 },
{ 159244, 10, -4 },
{ 167904, 10, -4 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 42675, 10, -4 },
{ 50646, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 72641, 10, -4 },
{ 137248, 10, -4 },
{ 129278, 10, -4 },
{ 137938, 10, -4 },
{ 145908, 10, -4 },
{ 120617, 10, -4 },
{ 128588, 10, -4 },
{ 115942, 10, -4 },
{ 75932, 10, -4 },
{ 159244, 10, -4 },
{ 145214, 10, -4 },
{ 89962, 10, -4 },
{ 103991, 10, -4 },
{ 173273, 10, -4 },
{ 159244, 10, -4 },
{ 173273, 10, -4 }
},
y {
{ -7673, 10, -4 },
{ -22673, 10, -4 },
{ 7327, 10, -4 },
{ 7327, 10, -4 },
{ -7673, 10, -4 },
{ 7327, 10, -4 },
{ 22327, 10, -4 },
{ 17327, 10, -4 },
{ 2327, 10, -4 },
{ 17327, 10, -4 },
{ 7327, 10, -4 },
{ 22673, 10, -4 },
{ 198, 10, -3 },
{ 2327, 10, -4 },
{ 17535, 10, -4 },
{ 7119, 10, -4 },
{ -7673, 10, -4 },
{ -12673, 10, -4 },
{ -12673, 10, -4 },
{ 2327, 10, -4 },
{ -7673, 10, -4 },
{ -7673, 10, -4 },
{ -7673, 10, -4 },
{ -12673, 10, -4 },
{ -12673, 10, -4 },
{ -12673, 10, -4 },
{ 2327, 10, -4 },
{ 2327, 10, -4 },
{ -7673, 10, -4 },
{ 7327, 10, -4 },
{ 2327, 10, -4 },
{ 27076, 10, -4 },
{ 27076, 10, -4 },
{ 1625, 10, -3 },
{ 23153, 10, -4 },
{ -2423, 10, -4 },
{ -2423, 10, -4 },
{ 28873, 10, -4 },
{ -422, 10, -3 },
{ 20656, 10, -4 },
{ 3998, 10, -4 },
{ 13527, 10, -4 },
{ -2924, 10, -4 },
{ -2924, 10, -4 },
{ -17423, 10, -4 },
{ -17423, 10, -4 },
{ -17423, 10, -4 },
{ -17423, 10, -4 },
{ -1473, 10, -4 },
{ -10773, 10, -4 },
{ -18873, 10, -4 },
{ 5427, 10, -4 },
{ -18873, 10, -4 },
{ 5427, 10, -4 },
{ -10773, 10, -4 },
{ 13527, 10, -4 },
{ 5427, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
10,
10,
11,
12,
13,
15,
20,
21,
21,
22,
23,
23,
26,
27,
29,
30
},
aid2 {
20,
28,
11,
12,
13,
15,
16,
16,
22,
26,
27,
25,
25,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 592, 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 3
},
{
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 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 '00000371E07BB0000000000000000000000000000000000000003C78
81000000000000B1D000001E00100000000C00C19A043DB093C81000A802337774008280293502
2009D8A13864D88820FAC0D591842188689702C8C9E71881800E80000000001000000000000000
200000000000000000'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-[5-(3-phenylpropylcarbamoyl)-2-pyridyl]-3,4-dihydro-1H-i
soquinoline-2-carboxamide"
},
{
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-[5-[oxo-(3-phenylpropylamino)methyl]-2-pyridinyl]-3,4-di
hydro-1H-isoquinoline-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[5-(3-phenylpropylcarbamoyl)pyridin-2-yl]-3,4-dih
ydro-1H-isoquinoline-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[5-(3-phenylpropylcarbamoyl)pyridin-2-yl]-3,4-dihydro-1H
-isoquinoline-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[5-(3-phenylpropylcarbamoyl)pyridin-2-yl]-3,4-dihydro-1H
-isoquinoline-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[5-(3-phenylpropylcarbamoyl)-2-pyridyl]-3,4-dihydro-1H-i
soquinoline-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C25H26N4O2/c30-24(26-15-6-9-19-7-2-1-3-8-19)21-12
-13-23(27-17-21)28-25(31)29-16-14-20-10-4-5-11-22(20)18-29/h1-5,7-8,10-13,17H,
6,9,14-16,18H2,(H,26,30)(H,27,28,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NVCMEEIWUKJCLD-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 { 35, 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 "414.20557608"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H26N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "414.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CN(CC2=CC=CC=C21)C(=O)NC3=NC=C(C=C3)C(=O)NCCCC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CN(CC2=CC=CC=C21)C(=O)NC3=NC=C(C=C3)C(=O)NCCCC4=CC=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 { 743, 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 "414.20557608"
}
},
count {
heavy-atom 31,
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
}
}
}