PC-Compounds ::= {
{
id {
id cid 71717270
},
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
},
element {
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,
c,
c,
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,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33
},
aid2 {
8,
10,
9,
42,
16,
50,
26,
8,
12,
18,
10,
13,
19,
24,
26,
49,
9,
15,
11,
16,
11,
34,
35,
36,
13,
14,
17,
20,
21,
37,
38,
39,
40,
41,
22,
23,
20,
25,
23,
27,
28,
22,
24,
26,
29,
43,
44,
30,
45,
32,
46,
31,
47,
33,
48,
31,
51,
52,
33,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 5,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 11,
bottom 8,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 11,
bottom 6,
below 34,
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
},
conformers {
{
x {
{ 75253, 10, -4 },
{ 92975, 10, -4 },
{ 111246, 10, -4 },
{ 22501, 10, -4 },
{ 69273, 10, -4 },
{ 62433, 10, -4 },
{ 25826, 10, -4 },
{ 80031, 10, -4 },
{ 9402, 10, -3 },
{ 82619, 10, -4 },
{ 96609, 10, -4 },
{ 59425, 10, -4 },
{ 56005, 10, -4 },
{ 52853, 10, -4 },
{ 77443, 10, -4 },
{ 103156, 10, -4 },
{ 45776, 10, -4 },
{ 69003, 10, -4 },
{ 5584, 10, -3 },
{ 59733, 10, -4 },
{ 42582, 10, -4 },
{ 39019, 10, -4 },
{ 46436, 10, -4 },
{ 34406, 10, -4 },
{ 77162, 10, -4 },
{ 28672, 10, -4 },
{ 57995, 10, -4 },
{ 57979, 10, -4 },
{ 38535, 10, -4 },
{ 75644, 10, -4 },
{ 65988, 10, -4 },
{ 5025, 10, -3 },
{ 40454, 10, -4 },
{ 84819, 10, -4 },
{ 102548, 10, -4 },
{ 98558, 10, -4 },
{ 71454, 10, -4 },
{ 75838, 10, -4 },
{ 83432, 10, -4 },
{ 99689, 10, -4 },
{ 107616, 10, -4 },
{ 97991, 10, -4 },
{ 30413, 10, -4 },
{ 38703, 10, -4 },
{ 82919, 10, -4 },
{ 63884, 10, -4 },
{ 52171, 10, -4 },
{ 32692, 10, -4 },
{ 2, 10, 0 },
{ 11691, 10, -3 },
{ 80486, 10, -4 },
{ 65009, 10, -4 },
{ 5147, 10, -3 },
{ 35769, 10, -4 }
},
y {
{ 23172, 10, -4 },
{ -11347, 10, -4 },
{ 409, 10, -4 },
{ 618, 10, -3 },
{ -6474, 10, -4 },
{ 1232, 10, -3 },
{ -11645, 10, -4 },
{ 3687, 10, -4 },
{ -1401, 10, -4 },
{ 13346, 10, -4 },
{ 8258, 10, -4 },
{ -4737, 10, -4 },
{ 466, 10, -3 },
{ -12819, 10, -4 },
{ -5972, 10, -4 },
{ -5469, 10, -4 },
{ 6626, 10, -4 },
{ -16408, 10, -4 },
{ 19757, 10, -4 },
{ -1999, 10, -3 },
{ -11089, 10, -4 },
{ -1301, 10, -4 },
{ 16543, 10, -4 },
{ -17443, 10, -4 },
{ -2278, 10, -3 },
{ -1689, 10, -4 },
{ 29882, 10, -4 },
{ -30193, 10, -4 },
{ 23231, 10, -4 },
{ -3302, 10, -3 },
{ -36751, 10, -4 },
{ 36751, 10, -4 },
{ 33403, 10, -4 },
{ 21556, 10, -4 },
{ 648, 10, -3 },
{ 14143, 10, -4 },
{ -4368, 10, -4 },
{ -11961, 10, -4 },
{ -7577, 10, -4 },
{ -10609, 10, -4 },
{ -9776, 10, -4 },
{ -14991, 10, -4 },
{ -22187, 10, -4 },
{ -21912, 10, -4 },
{ -20478, 10, -4 },
{ 3182, 10, -3 },
{ -3236, 10, -3 },
{ 21157, 10, -4 },
{ -13766, 10, -4 },
{ -2113, 10, -4 },
{ -36892, 10, -4 },
{ -42873, 10, -4 },
{ 4283, 10, -3 },
{ 37463, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
8,
9,
10,
12,
12,
13,
14,
14,
17,
17,
18,
18,
19,
19,
20,
21,
23,
25,
27,
28,
29,
30,
32
},
aid2 {
12,
18,
13,
19,
15,
2,
34,
13,
14,
17,
20,
21,
22,
23,
20,
25,
23,
27,
28,
22,
29,
30,
32,
31,
33,
31,
33
}
}
}
}
}
},
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 { 886, 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 4
},
{
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 3
},
{
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 1
},
{
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 '00000371E07B3800000000000000000000000000000162C589003060
C0000580160058B1FE00001E00100800000C4CE19E0632C0F3CC1600A803257254008280242512
2008D8A13874D80B70F2C095919E6108678600DBC907FC89C09EC8000240001200209000048000
240040000000000000'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 "(15S,16R,18S)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-o
xa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octac
osa-1,6,8,10,12,20,22,24,26-nonaen-3-one"
},
{
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 "(15S,16R,18S)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-o
xa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octac
osa-1,6,8,10,12,20,22,24,26-nonaen-3-one"
},
{
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 "(15S,16R,18S)-16-hydroxy-16-(hydroxym
ethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one"
},
{
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 "(15S,16R,18S)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-o
xa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octac
osa-1,6,8,10,12,20,22,24,26-nonaen-3-one"
},
{
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 "(15S,16R,18S)-16-(hydroxymethyl)-15-methyl-16-oxidanyl-28-
oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octa
cosa-1,6,8,10,12,20,22,24,26-nonaen-3-one"
},
{
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 "(15S,16R,18S)-16-hydroxy-15-methyl-16-methylol-28-oxa-4,14
,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6
,8,10,12,20,22,24,26-nonaen-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-
4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h
2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25-,26+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UIARLYUEJFELEN-LGIRGXTLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "439.15320616"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H21N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "439.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC
6=O)(CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@]12[C@@](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8
N2C7=C53)CNC6=O)(CO)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 { 886, 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 "439.15320616"
}
},
count {
heavy-atom 33,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}