PC-Compounds ::= {
{
id {
id cid 24871448
},
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,
63,
64,
65
},
element {
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
8,
10,
8,
13,
19,
29,
30,
26,
29,
30,
31,
14,
16,
12,
15,
20,
21,
11,
17,
38,
13,
19,
13,
39,
40,
18,
41,
42,
19,
43,
44,
22,
45,
46,
18,
23,
25,
47,
48,
49,
50,
51,
52,
24,
53,
54,
28,
55,
26,
56,
57,
27,
58,
59,
60,
28,
31,
61,
32,
33,
33,
34,
35,
36,
62,
37,
63,
37,
64,
65
},
order {
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
triple,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 2,
bottom 14,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 11,
bottom 17,
below 38,
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,
63,
64,
65
},
conformers {
{
x {
{ 55934, 10, -4 },
{ 42967, 10, -4 },
{ 5629, 10, -3 },
{ 74135, 10, -4 },
{ 108044, 10, -4 },
{ 90383, 10, -4 },
{ 111389, 10, -4 },
{ 633, 10, -2 },
{ 29973, 10, -4 },
{ 60712, 10, -4 },
{ 48501, 10, -4 },
{ 3078, 10, -3 },
{ 40211, 10, -4 },
{ 77616, 10, -4 },
{ 38608, 10, -4 },
{ 65888, 10, -4 },
{ 73428, 10, -4 },
{ 812, 10, -2 },
{ 47935, 10, -4 },
{ 24349, 10, -4 },
{ 2, 10, 0 },
{ 75547, 10, -4 },
{ 74899, 10, -4 },
{ 78135, 10, -4 },
{ 90981, 10, -4 },
{ 87795, 10, -4 },
{ 9269, 10, -3 },
{ 84594, 10, -4 },
{ 8412, 10, -3 },
{ 99666, 10, -4 },
{ 102039, 10, -4 },
{ 89513, 10, -4 },
{ 99172, 10, -4 },
{ 86924, 10, -4 },
{ 106243, 10, -4 },
{ 93996, 10, -4 },
{ 103655, 10, -4 },
{ 65735, 10, -4 },
{ 29147, 10, -4 },
{ 24607, 10, -4 },
{ 83694, 10, -4 },
{ 77426, 10, -4 },
{ 34313, 10, -4 },
{ 42278, 10, -4 },
{ 65348, 10, -4 },
{ 59712, 10, -4 },
{ 19222, 10, -4 },
{ 20862, 10, -4 },
{ 29476, 10, -4 },
{ 20456, 10, -4 },
{ 13817, 10, -4 },
{ 19544, 10, -4 },
{ 76088, 10, -4 },
{ 81724, 10, -4 },
{ 70036, 10, -4 },
{ 77595, 10, -4 },
{ 71959, 10, -4 },
{ 95754, 10, -4 },
{ 88335, 10, -4 },
{ 93971, 10, -4 },
{ 85541, 10, -4 },
{ 80936, 10, -4 },
{ 112232, 10, -4 },
{ 92391, 10, -4 },
{ 108039, 10, -4 }
},
y {
{ -5752, 10, -4 },
{ -1869, 10, -3 },
{ -49791, 10, -4 },
{ 25755, 10, -4 },
{ 16669, 10, -4 },
{ 18576, 10, -4 },
{ -47844, 10, -4 },
{ -15578, 10, -4 },
{ -43109, 10, -4 },
{ -25238, 10, -4 },
{ -33894, 10, -4 },
{ -32724, 10, -4 },
{ -28302, 10, -4 },
{ -17555, 10, -4 },
{ -48933, 10, -4 },
{ -5919, 10, -4 },
{ -33184, 10, -4 },
{ -26891, 10, -4 },
{ -44295, 10, -4 },
{ -51377, 10, -4 },
{ -42373, 10, -4 },
{ -3331, 10, -4 },
{ -43496, 10, -4 },
{ 6328, 10, -4 },
{ -30473, 10, -4 },
{ 8917, 10, -4 },
{ -40748, 10, -4 },
{ -47304, 10, -4 },
{ 26296, 10, -4 },
{ 2213, 10, -3 },
{ -44296, 10, -4 },
{ 34647, 10, -4 },
{ 32059, 10, -4 },
{ 44306, 10, -4 },
{ 3913, 10, -3 },
{ 51377, 10, -4 },
{ 48789, 10, -4 },
{ -21603, 10, -4 },
{ -26742, 10, -4 },
{ -33308, 10, -4 },
{ -16332, 10, -4 },
{ -11358, 10, -4 },
{ -53404, 10, -4 },
{ -5393, 10, -3 },
{ 257, 10, -4 },
{ -5379, 10, -4 },
{ -4789, 10, -3 },
{ -56504, 10, -4 },
{ -54864, 10, -4 },
{ -36189, 10, -4 },
{ -41916, 10, -4 },
{ -48556, 10, -4 },
{ -9507, 10, -4 },
{ -3871, 10, -4 },
{ -47342, 10, -4 },
{ 12505, 10, -4 },
{ 6869, 10, -4 },
{ -26516, 10, -4 },
{ 274, 10, -3 },
{ 8376, 10, -4 },
{ -53431, 10, -4 },
{ 45911, 10, -4 },
{ 37525, 10, -4 },
{ 57366, 10, -4 },
{ 53173, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
10,
17,
17,
18,
23,
25,
27,
32,
32,
33,
34,
35,
36
},
aid2 {
16,
1,
18,
23,
25,
28,
27,
28,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 106, 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 6
},
{
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 0
},
{
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 5
},
{
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 '00000371E07B38000000000000000000000000000001600000003460
81020000100058914000001E00000000000E14E198063208830004009806A1521000A208002420
00088801080CC818A63680B519A6310864E6218CA98F9DFCFE8FC0000200001000008000040000
200000000000000000'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 "(9S)-9-[4-(1,3-dioxoisoindolin-2-yl)butyl]-5,5-dimethyl-3-
oxo-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen
e-13-carbonitrile"
},
{
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 "(9S)-9-[4-(1,3-dioxo-2-isoindolyl)butyl]-5,5-dimethyl-3-ox
o-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraene-
13-carbonitrile"
},
{
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 "(9S)-9-[4-(1,3-dioxoisoindol-2-yl)butyl]-5,5-dimeth
yl-3-oxo-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadec
a-2(7),11(16),12,14-tetraene-13-carbonitrile"
},
{
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 "(9S)-9-[4-(1,3-dioxoisoindol-2-yl)butyl]-5,5-dimethyl-3-ox
o-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraene-
13-carbonitrile"
},
{
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 "(9S)-9-[4-[1,3-bis(oxidanylidene)isoindol-2-yl]butyl]-5,5-
dimethyl-3-oxidanylidene-8,17-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7)
,11(16),12,14-tetraene-13-carbonitrile"
},
{
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 "(9S)-3-keto-5,5-dimethyl-9-(4-phthalimidobutyl)-8,17-dioxa
tetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraene-13-carbonitr
ile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H28N2O5/c1-29(2)15-23(33)25-24(16-29)36-30(14-
19-13-18(17-31)9-10-20(19)26(25)37-30)11-5-6-12-32-27(34)21-7-3-4-8-22(21)28(3
2)35/h3-4,7-10,13,26H,5-6,11-12,14-16H2,1-2H3/t26?,30-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XVMTVJUJKAHFEC-NPRFROTHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 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 "496.19982200"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H28N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "496.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC2=C(C3C4=C(CC(O3)(O2)CCCCN5C(=O)C6=CC=CC=C6C5=O)C=C(
C=C4)C#N)C(=O)C1)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC2=C(C3C4=C(C[C@@](O3)(O2)CCCCN5C(=O)C6=CC=CC=C6C5=O)
C=C(C=C4)C#N)C(=O)C1)C"
},
{
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 { 967, 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 "496.19982200"
}
},
count {
heavy-atom 37,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}