PC-Compounds ::= {
{
id {
id cid 46903283
},
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 {
f,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
37,
37,
38,
39,
39,
40
},
aid2 {
38,
9,
17,
15,
22,
74,
10,
12,
15,
11,
24,
25,
14,
21,
26,
9,
10,
13,
41,
11,
42,
43,
44,
45,
46,
22,
23,
47,
48,
49,
50,
15,
16,
18,
19,
20,
51,
52,
20,
27,
21,
28,
29,
30,
53,
54,
55,
56,
57,
31,
58,
59,
60,
61,
62,
63,
64,
65,
33,
67,
32,
66,
34,
68,
35,
69,
36,
37,
35,
70,
34,
71,
73,
72,
38,
75,
39,
76,
40,
40,
77,
78
},
order {
single,
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
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 13,
bottom 10,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 11,
bottom 8,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 23,
bottom 22,
below 47,
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 {
{ 121166, 10, -4 },
{ 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 },
{ 34695, 10, -4 },
{ 26144, 10, -4 },
{ 52616, 10, -4 },
{ 34527, 10, -4 },
{ 103598, 10, -4 },
{ 2, 10, 0 },
{ 34614, 10, -4 },
{ 43635, 10, -4 },
{ 2422, 10, -3 },
{ 107425, 10, -4 },
{ 109685, 10, -4 },
{ 117339, 10, -4 },
{ 1196, 10, -2 },
{ 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 },
{ 5802, 10, -3 },
{ 37119, 10, -4 },
{ 13836, 10, -4 },
{ 29233, 10, -4 },
{ 20599, 10, -4 },
{ 43659, 10, -4 },
{ 92762, 10, -4 },
{ 10365, 10, -3 },
{ 107313, 10, -4 },
{ 123374, 10, -4 },
{ 129574, 10, -4 }
},
y {
{ 43056, 10, -4 },
{ 2185, 10, -4 },
{ -9404, 10, -4 },
{ -41452, 10, -4 },
{ -19545, 10, -4 },
{ 12729, 10, -4 },
{ -31193, 10, -4 },
{ -4886, 10, -4 },
{ 2185, 10, -4 },
{ -14545, 10, -4 },
{ 11424, 10, -4 },
{ -29204, 10, -4 },
{ -2298, 10, -4 },
{ -21475, 10, -4 },
{ -16475, 10, -4 },
{ -16475, 10, -4 },
{ -6475, 10, -4 },
{ -6475, 10, -4 },
{ -23146, 10, -4 },
{ -1475, 10, -4 },
{ -32224, 10, -4 },
{ -31792, 10, -4 },
{ -36275, 10, -4 },
{ 21968, 10, -4 },
{ 4796, 10, -4 },
{ -38636, 10, -4 },
{ -1406, 10, -4 },
{ -21914, 10, -4 },
{ 894, 10, -3 },
{ -40699, 10, -4 },
{ 23274, 10, -4 },
{ -30249, 10, -4 },
{ 901, 10, -3 },
{ 14218, 10, -4 },
{ -39705, 10, -4 },
{ 32512, 10, -4 },
{ 1534, 10, -3 },
{ 33818, 10, -4 },
{ 16645, 10, -4 },
{ 25884, 10, -4 },
{ 1103, 10, -4 },
{ 734, 10, -3 },
{ -20534, 10, -4 },
{ -14545, 10, -4 },
{ 17618, 10, -4 },
{ 12766, 10, -4 },
{ -276, 10, -2 },
{ -8286, 10, -4 },
{ -693, 10, -4 },
{ 3691, 10, -4 },
{ -11844, 10, -4 },
{ -9575, 10, -4 },
{ -31252, 10, -4 },
{ -25616, 10, -4 },
{ -31891, 10, -4 },
{ -40659, 10, -4 },
{ -40659, 10, -4 },
{ 28162, 10, -4 },
{ 2331, 10, -3 },
{ 1022, 10, -4 },
{ -123, 10, -4 },
{ 857, 10, -3 },
{ -42777, 10, -4 },
{ -43251, 10, -4 },
{ -34495, 10, -4 },
{ -16223, 10, -4 },
{ -4568, 10, -4 },
{ 11978, 10, -4 },
{ -46331, 10, -4 },
{ -29582, 10, -4 },
{ 12089, 10, -4 },
{ -44738, 10, -4 },
{ 20418, 10, -4 },
{ -43056, 10, -4 },
{ 37431, 10, -4 },
{ 9612, 10, -4 },
{ 11726, 10, -4 },
{ 26693, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
12,
14,
16,
18,
18,
19,
19,
20,
21,
27,
28,
29,
30,
31,
31,
32,
33,
36,
37,
38,
39
},
aid2 {
14,
21,
13,
11,
23,
16,
19,
20,
27,
21,
28,
29,
30,
33,
32,
34,
35,
36,
37,
35,
34,
38,
39,
40,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 831, 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 5
},
{
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 '00000371F07F31000000000000000000000000000001600000003060
C000000000005801F400001F00000800000D3CE19E0E32C0F30C1600A803257254008280202702
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 "(10R,11S)-10-[[(3-fluorophenyl)methyl-methyl-amino]methyl]
-13-[(1S)-2-hydroxy-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 "(10R,11S)-10-[[(3-fluorophenyl)methyl-methylamino]methyl]-
13-[(2S)-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 "(10R,11S)-10-[[(3-fluorophenyl)methyl-methyl
amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16
-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,1
7,19,21-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 "(10R,11S)-10-[[(3-fluorophenyl)methyl-methylamino]methyl]-
13-[(2S)-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 "(10R,11S)-10-[[(3-fluorophenyl)methyl-methyl-amino]methyl]
-11,16-dimethyl-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 "(10R,11S)-10-[[(3-fluorobenzyl)-methyl-amino]methyl]-13-[(
1S)-2-hydroxy-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/C33H38FN3O3/c1-22-17-37(23(2)20-38)33(39)32-31(28
-14-7-8-15-29(28)36(32)4)27-13-6-5-11-25(27)21-40-30(22)19-35(3)18-24-10-9-12-
26(34)16-24/h5-16,22-23,30,38H,17-21H2,1-4H3/t22-,23-,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 "GFQKDUOYURHVMT-ZRLASMASSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 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 "543.28972024"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H38FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "543.7"
},
{
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)F)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)
F)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 "543.28972024"
}
},
count {
heavy-atom 40,
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
}
}
}