PC-Compounds ::= {
{
id {
id cid 16745759
},
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
},
element {
br,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
2,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
18,
19,
20,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
31,
31,
33,
33,
33,
35,
35,
35,
36,
36,
36
},
aid2 {
21,
12,
28,
17,
22,
51,
23,
52,
20,
28,
32,
35,
34,
36,
34,
13,
16,
18,
17,
20,
24,
22,
23,
37,
15,
17,
18,
19,
21,
19,
25,
38,
39,
21,
40,
41,
42,
43,
44,
45,
46,
26,
27,
30,
47,
31,
48,
29,
33,
49,
50,
32,
53,
32,
54,
34,
55,
56,
57,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 2,
top 17,
bottom 20,
below 24,
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,
61,
62
},
conformers {
{
x {
{ 8366, 10, -3 },
{ 65, 10, -1 },
{ 8366, 10, -3 },
{ 127564, 10, -4 },
{ 136282, 10, -4 },
{ 6634, 10, -3 },
{ 65, 10, -1 },
{ 144884, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 110321, 10, -4 },
{ 75, 10, -1 },
{ 118962, 10, -4 },
{ 9232, 10, -3 },
{ 9232, 10, -3 },
{ 110321, 10, -4 },
{ 8366, 10, -3 },
{ 10126, 10, -3 },
{ 10126, 10, -3 },
{ 75, 10, -1 },
{ 8366, 10, -3 },
{ 118923, 10, -4 },
{ 127641, 10, -4 },
{ 7, 10, 0 },
{ 118962, 10, -4 },
{ 127641, 10, -4 },
{ 118923, 10, -4 },
{ 6, 10, 0 },
{ 5, 10, 0 },
{ 136282, 10, -4 },
{ 127564, 10, -4 },
{ 136243, 10, -4 },
{ 45, 10, -1 },
{ 35, 10, -1 },
{ 144846, 10, -4 },
{ 2, 10, 0 },
{ 124319, 10, -4 },
{ 101188, 10, -4 },
{ 101188, 10, -4 },
{ 112821, 10, -4 },
{ 11678, 10, -3 },
{ 131645, 10, -4 },
{ 123674, 10, -4 },
{ 64631, 10, -4 },
{ 669, 10, -2 },
{ 75369, 10, -4 },
{ 127665, 10, -4 },
{ 113542, 10, -4 },
{ 51077, 10, -4 },
{ 44174, 10, -4 },
{ 12754, 10, -3 },
{ 141663, 10, -4 },
{ 141663, 10, -4 },
{ 12754, 10, -3 },
{ 43923, 10, -4 },
{ 50826, 10, -4 },
{ 151046, 10, -4 },
{ 144822, 10, -4 },
{ 138646, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 18067, 10, -4 },
{ -6933, 10, -4 },
{ -21933, 10, -4 },
{ -27208, 10, -4 },
{ -12242, 10, -4 },
{ 8067, 10, -4 },
{ -24254, 10, -4 },
{ 23408, 10, -4 },
{ -32914, 10, -4 },
{ -15594, 10, -4 },
{ -7142, 10, -4 },
{ -6933, 10, -4 },
{ -12175, 10, -4 },
{ -6933, 10, -4 },
{ 3067, 10, -4 },
{ 3275, 10, -4 },
{ -11933, 10, -4 },
{ -1228, 10, -3 },
{ 8413, 10, -4 },
{ 3067, 10, -4 },
{ 8067, 10, -4 },
{ -22175, 10, -4 },
{ -7208, 10, -4 },
{ -15594, 10, -4 },
{ 8308, 10, -4 },
{ 3342, 10, -4 },
{ 18308, 10, -4 },
{ -15594, 10, -4 },
{ -15594, 10, -4 },
{ 8375, 10, -4 },
{ 23341, 10, -4 },
{ 18375, 10, -4 },
{ -24254, 10, -4 },
{ -24254, 10, -4 },
{ 33408, 10, -4 },
{ -32914, 10, -4 },
{ -15296, 10, -4 },
{ -1848, 10, -3 },
{ 14613, 10, -4 },
{ -21075, 10, -4 },
{ -27993, 10, -4 },
{ -2474, 10, -4 },
{ -2443, 10, -4 },
{ -12494, 10, -4 },
{ -20963, 10, -4 },
{ -18694, 10, -4 },
{ -2858, 10, -4 },
{ 21387, 10, -4 },
{ -9488, 10, -4 },
{ -13473, 10, -4 },
{ -33408, 10, -4 },
{ -9162, 10, -4 },
{ 5296, 10, -4 },
{ 29541, 10, -4 },
{ -3036, 10, -3 },
{ -26374, 10, -4 },
{ 33432, 10, -4 },
{ 39608, 10, -4 },
{ 33384, 10, -4 },
{ -26714, 10, -4 },
{ -32914, 10, -4 },
{ -39114, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
25,
25,
26,
27,
30,
31
},
aid2 {
24,
26,
27,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 101, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 11
},
{
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 "2021.05.07"
},
value binary '00000371E07A3C000010000000000000000000000000000000003040
80000000000000810000001E00400800018C6CE19806320E830006008802A4D648028208002022
000888014E0CE82E36328CB11F86702865C01198A9C7DBD8020E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "O4-[5-bromo-2-[2-hydroxy-1-(hydroxymethyl)ethyl]-3-(4-meth
oxyphenyl)-7-methyl-6,8-dioxo-7-isoquinolyl] O1-methyl butanedioate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "butanedioic acid
O4-[5-bromo-2-(1,3-dihydroxypropan-2-yl)-3-(4-methoxyphenyl)-7-methyl-6,8-dio
xo-7-isoquinolinyl] ester O1-methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-O-[5-bromo-2-(1,3-dihydroxypropan-2-yl)-3-(4-meth
oxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] 1-O-methyl butanedioate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-O-[5-bromo-2-(1,3-dihydroxypropan-2-yl)-3-(4-methoxyphen
yl)-7-methyl-6,8-dioxoisoquinolin-7-yl] 1-O-methyl butanedioate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "O4-[2-[1,3-bis(oxidanyl)propan-2-yl]-5-bromanyl-3-(4-metho
xyphenyl)-7-methyl-6,8-bis(oxidanylidene)isoquinolin-7-yl] O1-methyl
butanedioate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "succinic acid
O4-[5-bromo-2-(2-hydroxy-1-methylol-ethyl)-6,8-diketo-3-(4-methoxyphenyl)-7-m
ethyl-7-isoquinolyl] ester O1-methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H26BrNO9/c1-25(36-21(31)9-8-20(30)35-3)23(32)1
8-11-27(15(12-28)13-29)19(10-17(18)22(26)24(25)33)14-4-6-16(34-2)7-5-14/h4-7,1
0-11,15,28-29H,8-9,12-13H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QHERDWIYONWBOM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "563.07909"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H26BrNO9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "564.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C(=O)C2=CN(C(=CC2=C(C1=O)Br)C3=CC=C(C=C3)OC)C(CO)CO)OC
(=O)CCC(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C(=O)C2=CN(C(=CC2=C(C1=O)Br)C3=CC=C(C=C3)OC)C(CO)CO)OC
(=O)CCC(=O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 14, 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 "563.07909"
}
},
count {
heavy-atom 36,
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
}
}
}