PC-Compounds ::= {
{
id {
id cid 60192564
},
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
},
element {
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39
},
aid2 {
8,
16,
14,
21,
73,
9,
11,
14,
10,
23,
24,
13,
20,
25,
8,
9,
12,
40,
10,
41,
42,
43,
44,
45,
21,
22,
46,
47,
48,
49,
14,
15,
17,
18,
19,
50,
51,
19,
27,
20,
26,
28,
29,
52,
53,
54,
55,
56,
30,
57,
58,
59,
60,
61,
62,
63,
64,
31,
65,
32,
66,
34,
68,
33,
67,
35,
36,
33,
69,
34,
70,
71,
72,
37,
74,
38,
75,
39,
76,
39,
77,
78
},
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,
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 7,
above 8,
top 12,
bottom 9,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 7,
bottom 10,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 22,
bottom 21,
below 46,
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
conformers {
{
x {
{ 66115, 10, -4 },
{ 68186, 10, -4 },
{ 86774, 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 },
{ 26144, 10, -4 },
{ 34695, 10, -4 },
{ 52616, 10, -4 },
{ 34527, 10, -4 },
{ 103598, 10, -4 },
{ 2, 10, 0 },
{ 34614, 10, -4 },
{ 2422, 10, -3 },
{ 43635, 10, -4 },
{ 109685, 10, -4 },
{ 107425, 10, -4 },
{ 1196, 10, -2 },
{ 117339, 10, -4 },
{ 123427, 10, -4 },
{ 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 },
{ 23683, 10, -4 },
{ 29362, 10, -4 },
{ 37119, 10, -4 },
{ 5802, 10, -3 },
{ 13836, 10, -4 },
{ 29233, 10, -4 },
{ 20599, 10, -4 },
{ 43659, 10, -4 },
{ 92762, 10, -4 },
{ 107313, 10, -4 },
{ 10365, 10, -3 },
{ 123374, 10, -4 },
{ 119712, 10, -4 },
{ 129574, 10, -4 }
},
y {
{ 6805, 10, -4 },
{ -4784, 10, -4 },
{ -36832, 10, -4 },
{ -14926, 10, -4 },
{ 17349, 10, -4 },
{ -26574, 10, -4 },
{ -266, 10, -4 },
{ 6805, 10, -4 },
{ -9926, 10, -4 },
{ 16044, 10, -4 },
{ -24585, 10, -4 },
{ 2322, 10, -4 },
{ -16856, 10, -4 },
{ -11856, 10, -4 },
{ -11856, 10, -4 },
{ -1855, 10, -4 },
{ -1855, 10, -4 },
{ -18526, 10, -4 },
{ 3145, 10, -4 },
{ -27604, 10, -4 },
{ -27173, 10, -4 },
{ -31656, 10, -4 },
{ 26588, 10, -4 },
{ 9415, 10, -4 },
{ -34017, 10, -4 },
{ -17294, 10, -4 },
{ 3213, 10, -4 },
{ 1356, 10, -3 },
{ -36079, 10, -4 },
{ 27893, 10, -4 },
{ -2563, 10, -3 },
{ 13629, 10, -4 },
{ -35085, 10, -4 },
{ 18837, 10, -4 },
{ 19959, 10, -4 },
{ 37132, 10, -4 },
{ 21265, 10, -4 },
{ 38437, 10, -4 },
{ 30503, 10, -4 },
{ 5722, 10, -4 },
{ 1196, 10, -3 },
{ -15914, 10, -4 },
{ -9926, 10, -4 },
{ 22238, 10, -4 },
{ 17386, 10, -4 },
{ -2298, 10, -3 },
{ -3667, 10, -4 },
{ 3927, 10, -4 },
{ 8311, 10, -4 },
{ -7225, 10, -4 },
{ -4955, 10, -4 },
{ -26633, 10, -4 },
{ -20997, 10, -4 },
{ -27272, 10, -4 },
{ -3604, 10, -3 },
{ -3604, 10, -3 },
{ 32782, 10, -4 },
{ 2793, 10, -3 },
{ 5641, 10, -4 },
{ 4496, 10, -4 },
{ 1319, 10, -3 },
{ -38157, 10, -4 },
{ -38631, 10, -4 },
{ -29876, 10, -4 },
{ -11604, 10, -4 },
{ 51, 10, -4 },
{ -41712, 10, -4 },
{ 16597, 10, -4 },
{ -24963, 10, -4 },
{ 16708, 10, -4 },
{ -40118, 10, -4 },
{ 25037, 10, -4 },
{ -38437, 10, -4 },
{ 14231, 10, -4 },
{ 4205, 10, -3 },
{ 16346, 10, -4 },
{ 44165, 10, -4 },
{ 31313, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
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 {
6,
6,
7,
8,
11,
13,
15,
17,
17,
18,
18,
19,
20,
26,
27,
28,
29,
30,
30,
31,
32,
35,
36,
37,
38
},
aid2 {
13,
20,
12,
10,
22,
15,
18,
19,
27,
20,
26,
28,
29,
31,
32,
34,
33,
35,
36,
33,
34,
37,
38,
39,
39
}
}
}
}
}
},
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 { 788, 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 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 '00000371F07F30000000000000000000000000000001600000003060
C000000000005801F400001E00000800000D3CE19E0632C0F30C1600A803257254008280202702
2008D821B86CD80A76F2C0B5B997710866C601D8E90798D9F39E80000000001200000000000000
240000000000000000'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,11S)-10-[[benzyl(methyl)amino]methyl]-13-[(1S)-2-hydr
oxy-1-methyl-ethyl]-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 "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-10
-[[methyl-(phenylmethyl)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 "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(10S,11S)-10-[[benzyl(methyl)amino]methyl]-1
3-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-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 "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(10S,11S)-10-[[benzyl(methyl)amino]methyl]-13-[(2S)-1-hydr
oxypropan-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,11S)-11,16-dimethyl-10-[[methyl-(phenylmethyl)amino]m
ethyl]-13-[(2S)-1-oxidanylpropan-2-yl]-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 "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(10S,11S)-10-[[benzyl(methyl)amino]methyl]-13-[(1S)-2-hydr
oxy-1-methyl-ethyl]-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 "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H39N3O3/c1-23-18-36(24(2)21-37)33(38)32-31(28-
16-10-11-17-29(28)35(32)4)27-15-9-8-14-26(27)22-39-30(23)20-34(3)19-25-12-6-5-
7-13-25/h5-17,23-24,30,37H,18-22H2,1-4H3/t23-,24-,30+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JGXAZWMUHRDECC-FOUYOVOOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "525.29914211"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H39N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "525.7"
},
{
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=CC=CC=C4)C5=CC=CC=
C5N2C)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=CC=CC=C4)
C5=CC=CC=C5N2C)[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 { 579, 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 "525.29914211"
}
},
count {
heavy-atom 39,
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
}
}
}