PC-Compounds ::= {
{
id {
id cid 70888564
},
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
},
element {
i,
o,
o,
o,
o,
o,
o,
o,
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,
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,
3,
4,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
17,
17,
17,
18,
18,
19,
21,
22,
22,
23,
23,
23,
24,
24,
25,
27,
27,
28,
28,
28,
29,
29,
30,
31,
32,
33,
33,
34,
35,
35,
35
},
aid2 {
21,
24,
26,
21,
32,
20,
26,
30,
51,
32,
34,
13,
14,
20,
15,
25,
33,
34,
52,
13,
15,
16,
36,
37,
15,
19,
22,
23,
18,
19,
21,
20,
24,
38,
26,
25,
27,
28,
39,
40,
41,
42,
29,
30,
43,
44,
45,
46,
31,
47,
31,
48,
33,
49,
50,
35,
53,
54,
55
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 1,
top 17,
bottom 3,
below 26,
parity counterclockwise,
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
},
conformers {
{
x {
{ 73142, 10, -4 },
{ 59302, 10, -4 },
{ 78242, 10, -4 },
{ 33162, 10, -4 },
{ 77002, 10, -4 },
{ 3776, 10, -3 },
{ 78042, 10, -4 },
{ 113139, 10, -4 },
{ 41822, 10, -4 },
{ 54598, 10, -4 },
{ 9804, 10, -3 },
{ 38503, 10, -4 },
{ 34452, 10, -4 },
{ 50482, 10, -4 },
{ 4839, 10, -3 },
{ 34138, 10, -4 },
{ 59143, 10, -4 },
{ 50482, 10, -4 },
{ 59143, 10, -4 },
{ 41822, 10, -4 },
{ 68243, 10, -4 },
{ 40152, 10, -4 },
{ 24181, 10, -4 },
{ 50322, 10, -4 },
{ 50451, 10, -4 },
{ 68323, 10, -4 },
{ 35606, 10, -4 },
{ 2, 10, 0 },
{ 56917, 10, -4 },
{ 4187, 10, -3 },
{ 52598, 10, -4 },
{ 83142, 10, -4 },
{ 93141, 10, -4 },
{ 10804, 10, -3 },
{ 112939, 10, -4 },
{ 30798, 10, -4 },
{ 29087, 10, -4 },
{ 64512, 10, -4 },
{ 2469, 10, -3 },
{ 18184, 10, -4 },
{ 48142, 10, -4 },
{ 4423, 10, -3 },
{ 29432, 10, -4 },
{ 14368, 10, -4 },
{ 17408, 10, -4 },
{ 25632, 10, -4 },
{ 63076, 10, -4 },
{ 56257, 10, -4 },
{ 98991, 10, -4 },
{ 92135, 10, -4 },
{ 4138, 10, -3 },
{ 94878, 10, -4 },
{ 107534, 10, -4 },
{ 115977, 10, -4 },
{ 118344, 10, -4 }
},
y {
{ 24143, 10, -4 },
{ 48485, 10, -4 },
{ 32745, 10, -4 },
{ 32792, 10, -4 },
{ 48243, 10, -4 },
{ -43452, 10, -4 },
{ 15426, 10, -4 },
{ 23681, 10, -4 },
{ 17792, 10, -4 },
{ -5214, 10, -4 },
{ 15194, 10, -4 },
{ 2043, 10, -4 },
{ 11121, 10, -4 },
{ 12792, 10, -4 },
{ 3074, 10, -4 },
{ -7346, 10, -4 },
{ 27792, 10, -4 },
{ 32792, 10, -4 },
{ 17792, 10, -4 },
{ 27792, 10, -4 },
{ 32861, 10, -4 },
{ -15775, 10, -4 },
{ -8268, 10, -4 },
{ 43207, 10, -4 },
{ -14702, 10, -4 },
{ 43277, 10, -4 },
{ -25556, 10, -4 },
{ -17352, 10, -4 },
{ -23334, 10, -4 },
{ -34336, 10, -4 },
{ -33217, 10, -4 },
{ 24027, 10, -4 },
{ 23912, 10, -4 },
{ 15079, 10, -4 },
{ 6361, 10, -4 },
{ 1613, 10, -3 },
{ 8014, 10, -4 },
{ 14692, 10, -4 },
{ -2089, 10, -4 },
{ -6693, 10, -4 },
{ 49011, 10, -4 },
{ 42052, 10, -4 },
{ -26127, 10, -4 },
{ -1476, 10, -3 },
{ -22984, 10, -4 },
{ -19944, 10, -4 },
{ -2262, 10, -3 },
{ -38222, 10, -4 },
{ 25965, 10, -4 },
{ 3003, 10, -3 },
{ -48485, 10, -4 },
{ 9861, 10, -4 },
{ 3323, 10, -4 },
{ 956, 10, -4 },
{ 9399, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
12,
12,
14,
16,
17,
17,
18,
21,
22,
22,
25,
27,
29,
30
},
aid2 {
14,
20,
15,
25,
15,
16,
19,
22,
18,
19,
20,
1,
25,
27,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 104, 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 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 '00000371E07B38000002000000000000000000000001600000003C40
81000000000058B1F000001E00300800000C0CE39E0632CEF3C81600A80325F25C028280202122
200898A1FE6CD80B66F6C2F1B797700866F611DAF907B0C0F00E80400100000200000080020000
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 "[(19R)-10-ethyl-7-hydroxy-19-iodo-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)-h
eptaen-19-yl] 2-acetamidoacetate"
},
{
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 "2-acetamidoacetic acid
[(19R)-10-ethyl-7-hydroxy-19-iodo-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(20)-heptaen-19-yl] 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 "[(19R)-10-ethyl-7-hydroxy-19-iodo-14,18-dioxo-17-ox
a-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-acetamidoacetate"
},
{
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 "[(19R)-10-ethyl-7-hydroxy-19-iodo-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)-h
eptaen-19-yl] 2-acetamidoacetate"
},
{
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 "[(19R)-10-ethyl-19-iodanyl-7-oxidanyl-14,18-bis(oxidanylid
ene)-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-19-yl] 2-acetamidoethanoate"
},
{
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 "2-acetamidoacetic acid
[(19R)-10-ethyl-7-hydroxy-19-iodo-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-19-yl]
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/C24H20IN3O7/c1-3-13-14-6-12(30)4-5-18(14)27-21-15
(13)9-28-19(21)7-17-16(22(28)32)10-34-23(33)24(17,25)35-20(31)8-26-11(2)29/h4-
7,30H,3,8-10H2,1-2H3,(H,26,29)/t24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XCTCDUQTOCQIPP-DEOSSOPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 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 "589.03460"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H20IN3O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "589.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(OC(=O)CNC(=O)C)I)C2=NC5=
C1C=C(C=C5)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@]4(OC(=O)CNC(=O)C)I)C2=N
C5=C1C=C(C=C5)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 { 135, 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 "589.03460"
}
},
count {
heavy-atom 35,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}