PC-Compounds ::= {
{
id {
id cid 60580344
},
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
},
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,
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,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
21,
21,
21,
22,
22,
23,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
20,
24,
7,
8,
11,
9,
10,
12,
16,
20,
46,
19,
24,
48,
9,
29,
30,
10,
31,
32,
33,
34,
35,
36,
13,
37,
38,
39,
40,
41,
14,
15,
16,
42,
17,
43,
18,
18,
44,
45,
20,
23,
22,
23,
25,
24,
26,
47,
27,
49,
28,
50,
28,
51,
52
},
order {
double,
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,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 107282, 10, -4 },
{ 124603, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 124603, 10, -4 },
{ 115942, 10, -4 },
{ 98622, 10, -4 },
{ 133263, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 111957, 10, -4 },
{ 119928, 10, -4 },
{ 105162, 10, -4 },
{ 101176, 10, -4 },
{ 126723, 10, -4 },
{ 130708, 10, -4 },
{ 119928, 10, -4 },
{ 111957, 10, -4 },
{ 94637, 10, -4 },
{ 102607, 10, -4 },
{ 136363, 10, -4 },
{ 138632, 10, -4 },
{ 130163, 10, -4 },
{ 81301, 10, -4 },
{ 95331, 10, -4 },
{ 81301, 10, -4 },
{ 67272, 10, -4 },
{ 58612, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -5, 10, -1 },
{ -3, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 1, 10, 0 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ 0, 10, 0 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ -0, 10, 0 },
{ -2, 10, 0 },
{ 347, 10, -4 },
{ -20347, 10, -4 },
{ -4792, 10, -4 },
{ -15208, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 9174, 10, -4 },
{ 16077, 10, -4 },
{ 3475, 10, -3 },
{ 3475, 10, -3 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 24631, 10, -4 },
{ 331, 10, -2 },
{ 35369, 10, -4 },
{ 38, 10, -2 },
{ 281, 10, -2 },
{ 362, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 62, 10, -2 },
{ -181, 10, -2 },
{ 6546, 10, -4 },
{ -26546, 10, -4 },
{ -1671, 10, -4 },
{ -18329, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
13,
13,
14,
15,
16,
17,
19,
21,
21,
21,
22,
22,
25,
26,
27
},
aid2 {
19,
24,
14,
15,
16,
17,
18,
18,
23,
22,
23,
25,
24,
26,
27,
28,
28
}
}
}
}
}
},
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 { 612, 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 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 4
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C60
81000000000000814000001E00100000000C08C1980432C083C000008802255250008200002502
000888018864C8086032C095B1942108609400C8C9871888808E80000040001000000000008000
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-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoq
uinoline-3-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-[3-[(4-methyl-1-piperazinyl)methyl]phenyl]-1-oxo-2H-isoq
uinoline-3-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-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-
2H-isoquinoline-3-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-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoq
uinoline-3-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-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxidanylide
ne-2H-isoquinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-keto-N-[3-[(4-methylpiperazino)methyl]phenyl]-2H-isoquin
oline-3-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/C22H24N4O2/c1-25-9-11-26(12-10-25)15-16-5-4-7-18(
13-16)23-22(28)20-14-17-6-2-3-8-19(17)21(27)24-20/h2-8,13-14H,9-12,15H2,1H3,(H
,23,28)(H,24,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XKMLRMKRWQZLDI-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 { 2, 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 "376.18992602"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H24N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CCN(CC1)CC2=CC(=CC=C2)NC(=O)C3=CC4=CC=CC=C4C(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CCN(CC1)CC2=CC(=CC=C2)NC(=O)C3=CC4=CC=CC=C4C(=O)N3"
},
{
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 { 647, 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 "376.18992602"
}
},
count {
heavy-atom 28,
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
}
}
}