PC-Compounds ::= {
{
id {
id cid 70928633
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
19,
19,
19,
20,
20,
21,
21,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39
},
aid2 {
20,
22,
10,
50,
18,
22,
29,
56,
32,
33,
32,
12,
13,
18,
16,
24,
11,
19,
22,
14,
17,
16,
17,
15,
40,
41,
18,
20,
16,
21,
42,
25,
43,
44,
45,
46,
23,
26,
24,
27,
28,
47,
48,
49,
31,
51,
29,
52,
30,
53,
30,
54,
32,
55,
34,
57,
58,
35,
36,
37,
59,
38,
60,
39,
61,
39,
62,
63
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 19,
bottom 11,
below 22,
parity counterclockwise,
type tetrahedral
},
planar {
left 26,
ltop 21,
lbottom 51,
right 31,
rtop 55,
rbottom 32,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 101716, 10, -4 },
{ 120656, 10, -4 },
{ 75576, 10, -4 },
{ 119417, 10, -4 },
{ 80174, 10, -4 },
{ 48276, 10, -4 },
{ 4668, 10, -3 },
{ 84236, 10, -4 },
{ 97012, 10, -4 },
{ 110657, 10, -4 },
{ 101557, 10, -4 },
{ 92896, 10, -4 },
{ 76866, 10, -4 },
{ 92896, 10, -4 },
{ 80917, 10, -4 },
{ 90804, 10, -4 },
{ 101557, 10, -4 },
{ 84236, 10, -4 },
{ 115556, 10, -4 },
{ 92736, 10, -4 },
{ 76552, 10, -4 },
{ 110737, 10, -4 },
{ 82566, 10, -4 },
{ 92865, 10, -4 },
{ 110456, 10, -4 },
{ 66595, 10, -4 },
{ 7802, 10, -3 },
{ 99331, 10, -4 },
{ 84284, 10, -4 },
{ 95012, 10, -4 },
{ 62414, 10, -4 },
{ 52457, 10, -4 },
{ 38319, 10, -4 },
{ 34138, 10, -4 },
{ 39915, 10, -4 },
{ 24181, 10, -4 },
{ 35734, 10, -4 },
{ 2, 10, 0 },
{ 25777, 10, -4 },
{ 73212, 10, -4 },
{ 71501, 10, -4 },
{ 106926, 10, -4 },
{ 120259, 10, -4 },
{ 120352, 10, -4 },
{ 90556, 10, -4 },
{ 86644, 10, -4 },
{ 105123, 10, -4 },
{ 107295, 10, -4 },
{ 11579, 10, -3 },
{ 123694, 10, -4 },
{ 63013, 10, -4 },
{ 71846, 10, -4 },
{ 10549, 10, -3 },
{ 98671, 10, -4 },
{ 65996, 10, -4 },
{ 83794, 10, -4 },
{ 38828, 10, -4 },
{ 32322, 10, -4 },
{ 46088, 10, -4 },
{ 20599, 10, -4 },
{ 39316, 10, -4 },
{ 13826, 10, -4 },
{ 23185, 10, -4 }
},
y {
{ 52008, 10, -4 },
{ 36269, 10, -4 },
{ 36316, 10, -4 },
{ 51767, 10, -4 },
{ -39928, 10, -4 },
{ -23834, 10, -4 },
{ -6587, 10, -4 },
{ 21316, 10, -4 },
{ -169, 10, -3 },
{ 36384, 10, -4 },
{ 31316, 10, -4 },
{ 16316, 10, -4 },
{ 14645, 10, -4 },
{ 36316, 10, -4 },
{ 5567, 10, -4 },
{ 6598, 10, -4 },
{ 21316, 10, -4 },
{ 31316, 10, -4 },
{ 27667, 10, -4 },
{ 46731, 10, -4 },
{ -3823, 10, -4 },
{ 468, 10, -2 },
{ -12252, 10, -4 },
{ -11178, 10, -4 },
{ 19065, 10, -4 },
{ -4744, 10, -4 },
{ -22032, 10, -4 },
{ -19811, 10, -4 },
{ -30812, 10, -4 },
{ -29694, 10, -4 },
{ -13828, 10, -4 },
{ -1475, 10, -3 },
{ -24756, 10, -4 },
{ -3384, 10, -3 },
{ -42003, 10, -4 },
{ -34762, 10, -4 },
{ -51087, 10, -4 },
{ -43846, 10, -4 },
{ -52008, 10, -4 },
{ 19653, 10, -4 },
{ 11537, 10, -4 },
{ 18216, 10, -4 },
{ 23627, 10, -4 },
{ 31597, 10, -4 },
{ 52535, 10, -4 },
{ 45576, 10, -4 },
{ 22227, 10, -4 },
{ 13732, 10, -4 },
{ 15903, 10, -4 },
{ 30864, 10, -4 },
{ 317, 10, -4 },
{ -22603, 10, -4 },
{ -19097, 10, -4 },
{ -34699, 10, -4 },
{ -18889, 10, -4 },
{ -44961, 10, -4 },
{ -18577, 10, -4 },
{ -23181, 10, -4 },
{ -41431, 10, -4 },
{ -29701, 10, -4 },
{ -56148, 10, -4 },
{ -44417, 10, -4 },
{ -57641, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
11,
11,
12,
14,
15,
15,
21,
23,
23,
24,
27,
28,
29,
34,
34,
35,
36,
37,
38
},
aid2 {
12,
18,
16,
24,
2,
14,
17,
17,
18,
16,
21,
23,
24,
27,
28,
29,
30,
30,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 { 112, 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 8
},
{
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 6
},
{
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 '00000371E07B38000000000000000000000000000001600000003C60
81020000000058B1F400001E00000800000C4CE19E0632CEF3081600A80325F25C028280202122
200898217E6CD80966F6C2F19B96700866E611CBF987B0C0F00E80400100000200000080020000
040000000000000000'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 "benzyl
(E)-3-[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[
11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]pro
p-2-enoate"
},
{
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 "(E)-3-[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,
13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(2
0)-heptaen-10-yl]-2-propenoic acid (phenylmethyl) 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 "benzyl
(E)-3-[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-di
azapentacyclo[11.8.0.02,11.04,9.015,20]henico
sa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]prop-2-enoate"
},
{
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 "benzyl
(E)-3-[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[
11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]pro
p-2-enoate"
},
{
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 "(phenylmethyl)
(E)-3-[(19S)-19-ethyl-7,19-bis(oxidanyl)-14,18-bis(oxidanylidene)-17-oxa-3,13
-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-
heptaen-10-yl]prop-2-enoate"
},
{
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 "(E)-3-[(19S)-19-ethyl-7,19-dihydroxy-14,18-diketo-17-oxa-3
,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(
20)-heptaen-10-yl]acrylic acid benzyl 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/C30H24N2O7/c1-2-30(37)23-13-25-27-21(14-32(25)28(
35)22(23)16-39-29(30)36)19(20-12-18(33)8-10-24(20)31-27)9-11-26(34)38-15-17-6-
4-3-5-7-17/h3-13,33,37H,2,14-16H2,1H3/b11-9+/t30-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IXMASYZNCGAROO-BBVWPUJJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "524.15835111"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H24N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C2)C=
CC(=O)OCC6=CC=CC=C6)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C
2)/C=C/C(=O)OCC6=CC=CC=C6)O"
},
{
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 { 126, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.15835111"
}
},
count {
heavy-atom 39,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}