PC-Compounds ::= {
{
id {
id cid 60193600
},
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
37,
37,
38,
38,
39,
40,
40,
42,
42
},
aid2 {
10,
18,
16,
23,
76,
39,
42,
41,
42,
11,
13,
16,
12,
25,
26,
15,
22,
27,
10,
11,
14,
43,
12,
44,
45,
46,
47,
48,
23,
24,
49,
50,
51,
52,
16,
17,
19,
20,
21,
53,
54,
21,
28,
22,
29,
30,
31,
55,
56,
57,
58,
59,
32,
60,
61,
62,
63,
64,
65,
66,
67,
33,
68,
34,
69,
35,
70,
36,
71,
37,
38,
35,
72,
36,
73,
74,
75,
39,
77,
40,
78,
41,
41,
79,
80,
81
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 14,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 9,
bottom 12,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 23,
bottom 24,
below 49,
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 66115, 10, -4 },
{ 68186, 10, -4 },
{ 86774, 10, -4 },
{ 122991, 10, -4 },
{ 132789, 10, -4 },
{ 71938, 10, -4 },
{ 89856, 10, -4 },
{ 50363, 10, -4 },
{ 83186, 10, -4 },
{ 76115, 10, -4 },
{ 80598, 10, -4 },
{ 79942, 10, -4 },
{ 74526, 10, -4 },
{ 92846, 10, -4 },
{ 52455, 10, -4 },
{ 61115, 10, -4 },
{ 43795, 10, -4 },
{ 61115, 10, -4 },
{ 43795, 10, -4 },
{ 36425, 10, -4 },
{ 52455, 10, -4 },
{ 40476, 10, -4 },
{ 84185, 10, -4 },
{ 67455, 10, -4 },
{ 93683, 10, -4 },
{ 95944, 10, -4 },
{ 57041, 10, -4 },
{ 34695, 10, -4 },
{ 26144, 10, -4 },
{ 52616, 10, -4 },
{ 34527, 10, -4 },
{ 103598, 10, -4 },
{ 34614, 10, -4 },
{ 2, 10, 0 },
{ 43635, 10, -4 },
{ 2422, 10, -3 },
{ 107425, 10, -4 },
{ 109685, 10, -4 },
{ 117339, 10, -4 },
{ 1196, 10, -2 },
{ 123427, 10, -4 },
{ 13252, 10, -3 },
{ 84791, 10, -4 },
{ 72671, 10, -4 },
{ 82203, 10, -4 },
{ 86798, 10, -4 },
{ 80212, 10, -4 },
{ 73889, 10, -4 },
{ 68537, 10, -4 },
{ 9445, 10, -3 },
{ 98834, 10, -4 },
{ 91241, 10, -4 },
{ 58015, 10, -4 },
{ 66485, 10, -4 },
{ 90362, 10, -4 },
{ 84726, 10, -4 },
{ 63071, 10, -4 },
{ 63071, 10, -4 },
{ 71839, 10, -4 },
{ 93954, 10, -4 },
{ 8763, 10, -3 },
{ 91025, 10, -4 },
{ 99718, 10, -4 },
{ 100863, 10, -4 },
{ 52427, 10, -4 },
{ 61182, 10, -4 },
{ 61656, 10, -4 },
{ 29362, 10, -4 },
{ 23683, 10, -4 },
{ 5802, 10, -3 },
{ 37119, 10, -4 },
{ 29233, 10, -4 },
{ 13836, 10, -4 },
{ 43659, 10, -4 },
{ 20599, 10, -4 },
{ 92762, 10, -4 },
{ 10365, 10, -3 },
{ 107313, 10, -4 },
{ 123374, 10, -4 },
{ 138701, 10, -4 },
{ 133651, 10, -4 }
},
y {
{ 2716, 10, -4 },
{ -8873, 10, -4 },
{ -40921, 10, -4 },
{ 42526, 10, -4 },
{ 29757, 10, -4 },
{ -19014, 10, -4 },
{ 1326, 10, -3 },
{ -30663, 10, -4 },
{ -4355, 10, -4 },
{ 2716, 10, -4 },
{ -14014, 10, -4 },
{ 11955, 10, -4 },
{ -28674, 10, -4 },
{ -1767, 10, -4 },
{ -20944, 10, -4 },
{ -15944, 10, -4 },
{ -15944, 10, -4 },
{ -5944, 10, -4 },
{ -5944, 10, -4 },
{ -22615, 10, -4 },
{ -944, 10, -4 },
{ -31693, 10, -4 },
{ -31262, 10, -4 },
{ -35745, 10, -4 },
{ 22499, 10, -4 },
{ 5326, 10, -4 },
{ -38106, 10, -4 },
{ -876, 10, -4 },
{ -21383, 10, -4 },
{ 9471, 10, -4 },
{ -40168, 10, -4 },
{ 23804, 10, -4 },
{ 954, 10, -3 },
{ -29718, 10, -4 },
{ 14748, 10, -4 },
{ -39174, 10, -4 },
{ 33043, 10, -4 },
{ 1587, 10, -3 },
{ 34348, 10, -4 },
{ 17176, 10, -4 },
{ 26414, 10, -4 },
{ 39694, 10, -4 },
{ 1634, 10, -4 },
{ 7871, 10, -4 },
{ -20003, 10, -4 },
{ -14014, 10, -4 },
{ 18149, 10, -4 },
{ 13297, 10, -4 },
{ -27069, 10, -4 },
{ -7756, 10, -4 },
{ -162, 10, -4 },
{ 4222, 10, -4 },
{ -11314, 10, -4 },
{ -9044, 10, -4 },
{ -30722, 10, -4 },
{ -25086, 10, -4 },
{ -31361, 10, -4 },
{ -40129, 10, -4 },
{ -40129, 10, -4 },
{ 28693, 10, -4 },
{ 23841, 10, -4 },
{ 1552, 10, -4 },
{ 408, 10, -4 },
{ 9101, 10, -4 },
{ -42246, 10, -4 },
{ -4272, 10, -3 },
{ -33965, 10, -4 },
{ -4038, 10, -4 },
{ -15692, 10, -4 },
{ 12508, 10, -4 },
{ -458, 10, -2 },
{ 12619, 10, -4 },
{ -29052, 10, -4 },
{ 20948, 10, -4 },
{ -44207, 10, -4 },
{ -42526, 10, -4 },
{ 37962, 10, -4 },
{ 10142, 10, -4 },
{ 12257, 10, -4 },
{ 3921, 10, -3 },
{ 4579, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
13,
15,
17,
19,
19,
20,
20,
21,
22,
28,
29,
30,
31,
32,
32,
33,
34,
37,
38,
39,
40
},
aid2 {
15,
22,
14,
12,
24,
17,
20,
21,
28,
22,
29,
30,
31,
33,
34,
35,
36,
37,
38,
35,
36,
39,
40,
41,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 906, 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 6
},
{
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 1
},
{
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 '00000371F07F38000000000000000000000000000001624000003060
C000000000005801F400001E00000800000D3CE19E0732CEF30C1600A803257254008288202722
2008D821BEECD81F76F2C4B5BBB7712A66C611DEE907B8D9F39EA0000100001240004000020000
248000000000000000'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 "(10S,11R)-10-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]met
hyl]-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-9-oxa-13,16-diazatetrac
yclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-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 "(10S,11R)-10-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]met
hyl]-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo
[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-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 "(10S,11R)-10-[[1,3-benzodioxol-5-ylmethyl(me
thyl)amino]methyl]-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-
13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,
4,6,17,19,21-heptaen-14-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 "(10S,11R)-10-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]met
hyl]-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo
[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-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 "(10S,11R)-10-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]met
hyl]-11,16-dimethyl-13-[(2R)-1-oxidanylpropan-2-yl]-9-oxa-13,16-diazatetracycl
o[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-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 "(10S,11R)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethy
l-10-[[methyl(piperonyl)amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.
017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-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/C34H39N3O5/c1-22-16-37(23(2)19-38)34(39)33-32(27-
11-7-8-12-28(27)36(33)4)26-10-6-5-9-25(26)20-40-31(22)18-35(3)17-24-13-14-29-3
0(15-24)42-21-41-29/h5-15,22-23,31,38H,16-21H2,1-4H3/t22-,23-,31-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RQFWHIVKBRAAON-CEFNRUSXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "569.28897135"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H39N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "569.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(C(=O)C2=C(C3=CC=CC=C3COC1CN(C)CC4=CC5=C(C=C4)OCO5)C6
=CC=CC=C6N2C)C(C)CO"
},
{
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@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC5=C(C=
C4)OCO5)C6=CC=CC=C6N2C)[C@H](C)CO"
},
{
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 { 764, 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 "569.28897135"
}
},
count {
heavy-atom 42,
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
}
}
}