PC-Compounds ::= {
{
id {
id cid 70898485
},
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
},
element {
i,
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,
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,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
14,
14,
14,
15,
15,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
26,
26,
27,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
20,
22,
25,
16,
20,
41,
27,
48,
25,
10,
11,
16,
13,
21,
24,
29,
30,
13,
17,
12,
31,
32,
13,
18,
15,
17,
20,
16,
22,
33,
19,
34,
21,
23,
25,
26,
35,
36,
24,
27,
37,
38,
28,
39,
28,
40,
42,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 1,
top 14,
bottom 4,
below 25,
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
},
conformers {
{
x {
{ 81632, 10, -4 },
{ 67792, 10, -4 },
{ 41652, 10, -4 },
{ 86732, 10, -4 },
{ 4625, 10, -3 },
{ 85492, 10, -4 },
{ 50312, 10, -4 },
{ 63088, 10, -4 },
{ 29957, 10, -4 },
{ 58972, 10, -4 },
{ 42942, 10, -4 },
{ 46993, 10, -4 },
{ 5688, 10, -3 },
{ 67633, 10, -4 },
{ 58972, 10, -4 },
{ 50312, 10, -4 },
{ 67633, 10, -4 },
{ 42628, 10, -4 },
{ 48642, 10, -4 },
{ 76733, 10, -4 },
{ 58941, 10, -4 },
{ 58812, 10, -4 },
{ 44096, 10, -4 },
{ 34138, 10, -4 },
{ 76813, 10, -4 },
{ 65407, 10, -4 },
{ 5036, 10, -3 },
{ 61088, 10, -4 },
{ 2, 10, 0 },
{ 35734, 10, -4 },
{ 39288, 10, -4 },
{ 37577, 10, -4 },
{ 73002, 10, -4 },
{ 36454, 10, -4 },
{ 56632, 10, -4 },
{ 5272, 10, -3 },
{ 34647, 10, -4 },
{ 28141, 10, -4 },
{ 71566, 10, -4 },
{ 64747, 10, -4 },
{ 8977, 10, -3 },
{ 19429, 10, -4 },
{ 13826, 10, -4 },
{ 20571, 10, -4 },
{ 30673, 10, -4 },
{ 39316, 10, -4 },
{ 40795, 10, -4 },
{ 4987, 10, -3 }
},
y {
{ 24143, 10, -4 },
{ 48485, 10, -4 },
{ 32792, 10, -4 },
{ 32745, 10, -4 },
{ -43452, 10, -4 },
{ 48243, 10, -4 },
{ 17792, 10, -4 },
{ -5214, 10, -4 },
{ -35562, 10, -4 },
{ 12792, 10, -4 },
{ 11121, 10, -4 },
{ 2043, 10, -4 },
{ 3074, 10, -4 },
{ 27792, 10, -4 },
{ 32792, 10, -4 },
{ 27792, 10, -4 },
{ 17792, 10, -4 },
{ -7346, 10, -4 },
{ -15775, 10, -4 },
{ 32861, 10, -4 },
{ -14702, 10, -4 },
{ 43207, 10, -4 },
{ -25556, 10, -4 },
{ -26477, 10, -4 },
{ 43277, 10, -4 },
{ -23334, 10, -4 },
{ -34336, 10, -4 },
{ -33217, 10, -4 },
{ -36483, 10, -4 },
{ -43724, 10, -4 },
{ 1613, 10, -3 },
{ 8014, 10, -4 },
{ 14692, 10, -4 },
{ -7918, 10, -4 },
{ 49011, 10, -4 },
{ 42052, 10, -4 },
{ -20298, 10, -4 },
{ -24903, 10, -4 },
{ -2262, 10, -3 },
{ -38222, 10, -4 },
{ 2734, 10, -3 },
{ -30309, 10, -4 },
{ -37054, 10, -4 },
{ -42657, 10, -4 },
{ -47306, 10, -4 },
{ -48785, 10, -4 },
{ -40142, 10, -4 },
{ -48485, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
10,
12,
12,
14,
14,
15,
18,
19,
19,
20,
21,
23,
26,
27
},
aid2 {
10,
16,
13,
21,
17,
13,
18,
15,
17,
16,
19,
21,
23,
4,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 858, 10, 0 }
},
{
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 7
},
{
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 2
},
{
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
81000000000058B1F000001E00200800000C0CE39E0632CEF3081600A80325F25C028280202122
200898217E6CD80966F6C2F19396700866E611CBF907B0C0F00E80400140001A00000080028000
340000000000000000'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)-8-[(dimethylamino)methyl]-7,19-dihydroxy-19-iodo-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)-heptaene-14,18-dione"
},
{
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 "(19R)-8-[(dimethylamino)methyl]-7,19-dihydroxy-19-iodo-17-
oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,1
0,15(20)-heptaene-14,18-dione"
},
{
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)-8-[(dimethylamino)methyl]-7,19-dihydroxy-19-i
odo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.0
15,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione"
},
{
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)-8-[(dimethylamino)methyl]-7,19-dihydroxy-19-iodo-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)-heptaene-14,18-dione"
},
{
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)-8-[(dimethylamino)methyl]-19-iodanyl-7,19-bis(oxidan
yl)-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)-heptaene-14,18-dione"
},
{
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 "(19R)-8-[(dimethylamino)methyl]-7,19-dihydroxy-19-iodo-17-
oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,1
0,15(20)-heptaene-14,18-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H18IN3O5/c1-24(2)8-12-11-5-10-7-25-16(18(10)23
-15(11)3-4-17(12)26)6-14-13(19(25)27)9-30-20(28)21(14,22)29/h3-6,26,29H,7-9H2,
1-2H3/t21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QNRBWQQQJKNKBB-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "519.02912"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H18IN3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "519.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CC1=C(C=CC2=C1C=C3CN4C(=CC5=C(C4=O)COC(=O)C5(O)I)C3=N
2)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CC1=C(C=CC2=C1C=C3CN4C(=CC5=C(C4=O)COC(=O)[C@]5(O)I)C
3=N2)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 { 103, 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 "519.02912"
}
},
count {
heavy-atom 30,
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
}
}
}