PC-Compounds ::= {
{
id {
id cid 153999
},
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,
n,
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,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35
},
aid2 {
8,
22,
24,
26,
10,
12,
17,
19,
21,
23,
15,
32,
33,
24,
26,
51,
9,
15,
36,
10,
37,
38,
39,
40,
13,
14,
17,
13,
25,
27,
18,
24,
41,
42,
18,
20,
23,
43,
26,
22,
44,
45,
21,
28,
29,
46,
47,
48,
30,
49,
31,
50,
34,
52,
35,
53,
31,
54,
55,
56,
57,
58,
59,
60,
61,
35,
62,
63
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 15,
below 36,
parity clockwise,
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
},
conformers {
{
x {
{ 50123, 10, -4 },
{ 73688, 10, -4 },
{ 38586, 10, -4 },
{ 64395, 10, -4 },
{ 4788, 10, -3 },
{ 57669, 10, -4 },
{ 56137, 10, -4 },
{ 62152, 10, -4 },
{ 66194, 10, -4 },
{ 60353, 10, -4 },
{ 66076, 10, -4 },
{ 74116, 10, -4 },
{ 75155, 10, -4 },
{ 61107, 10, -4 },
{ 6474, 10, -3 },
{ 46199, 10, -4 },
{ 59426, 10, -4 },
{ 51168, 10, -4 },
{ 51922, 10, -4 },
{ 3712, 10, -3 },
{ 38159, 10, -4 },
{ 46081, 10, -4 },
{ 52849, 10, -4 },
{ 64178, 10, -4 },
{ 82157, 10, -4 },
{ 48097, 10, -4 },
{ 84235, 10, -4 },
{ 2804, 10, -3 },
{ 30118, 10, -4 },
{ 91236, 10, -4 },
{ 92275, 10, -4 },
{ 60257, 10, -4 },
{ 4801, 10, -3 },
{ 2, 10, 0 },
{ 21039, 10, -4 },
{ 68141, 10, -4 },
{ 70501, 10, -4 },
{ 71334, 10, -4 },
{ 56046, 10, -4 },
{ 55213, 10, -4 },
{ 70359, 10, -4 },
{ 68296, 10, -4 },
{ 5326, 10, -3 },
{ 57062, 10, -4 },
{ 56229, 10, -4 },
{ 40941, 10, -4 },
{ 41774, 10, -4 },
{ 59015, 10, -4 },
{ 81509, 10, -4 },
{ 84883, 10, -4 },
{ 56137, 10, -4 },
{ 27392, 10, -4 },
{ 30766, 10, -4 },
{ 96252, 10, -4 },
{ 97939, 10, -4 },
{ 66246, 10, -4 },
{ 61862, 10, -4 },
{ 54269, 10, -4 },
{ 46405, 10, -4 },
{ 42021, 10, -4 },
{ 49615, 10, -4 },
{ 14336, 10, -4 },
{ 16023, 10, -4 }
},
y {
{ 22952, 10, -4 },
{ -4039, 10, -3 },
{ -4039, 10, -3 },
{ -3247, 10, -4 },
{ -3247, 10, -4 },
{ 39682, 10, -4 },
{ -43141, 10, -4 },
{ 22952, 10, -4 },
{ 13872, 10, -4 },
{ 5832, 10, -4 },
{ -1924, 10, -3 },
{ -5314, 10, -4 },
{ -15198, 10, -4 },
{ -27847, 10, -4 },
{ 32611, 10, -4 },
{ -1924, 10, -3 },
{ -11854, 10, -4 },
{ -27847, 10, -4 },
{ 5832, 10, -4 },
{ -15198, 10, -4 },
{ -5314, 10, -4 },
{ 13872, 10, -4 },
{ -11854, 10, -4 },
{ -37299, 10, -4 },
{ 528, 10, -4 },
{ -37299, 10, -4 },
{ -1924, 10, -3 },
{ -1924, 10, -3 },
{ 528, 10, -4 },
{ -3514, 10, -4 },
{ -13398, 10, -4 },
{ 49341, 10, -4 },
{ 37094, 10, -4 },
{ -13398, 10, -4 },
{ -3514, 10, -4 },
{ 24556, 10, -4 },
{ 9412, 10, -4 },
{ 17339, 10, -4 },
{ 10292, 10, -4 },
{ 2365, 10, -4 },
{ 2999, 10, -3 },
{ 3769, 10, -3 },
{ -12503, 10, -4 },
{ 2365, 10, -4 },
{ 10292, 10, -4 },
{ 17339, 10, -4 },
{ 9412, 10, -4 },
{ -12503, 10, -4 },
{ 6694, 10, -4 },
{ -25406, 10, -4 },
{ -49341, 10, -4 },
{ -25406, 10, -4 },
{ 6694, 10, -4 },
{ 13, 10, -3 },
{ -1592, 10, -3 },
{ 47736, 10, -4 },
{ 5533, 10, -3 },
{ 50946, 10, -4 },
{ 43082, 10, -4 },
{ 35489, 10, -4 },
{ 31105, 10, -4 },
{ -1592, 10, -3 },
{ 13, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
8,
11,
11,
12,
12,
13,
16,
16,
20,
20,
21,
25,
27,
28,
29,
30,
34
},
aid2 {
12,
17,
21,
23,
15,
13,
17,
13,
25,
27,
20,
23,
21,
28,
29,
30,
31,
34,
35,
31,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 872, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BB000000000000000000000000000000162C400003060
0000000000005801FE00001E00100000000C1CE19E063EC0F3CC1400A803357754008280203102
2008D8213864D80A20F2C09591872008628420D8C9071C89C09E80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexa
cyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,2
6-nonaene-3,5-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexa
cyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,2
6-nonaene-3,5-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-tri
azahexacyclo[19.6.1.17,14.02,6.08,13.022
,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexa
cyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,2
6-nonaene-3,5-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexa
cyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,2
6-nonaene-3,5-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexa
cyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,2
6-nonaene-3,5-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-
9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h
3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZCBUQCWBWNUWSU-SFHVURJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "468.21614077"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H28N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "468.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CC1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)
C(=O)NC4=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C[C@@H]1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC
=C65)C(=O)NC4=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 685, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "468.21614077"
}
},
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
}
}
}