PC-Compounds ::= {
{
id {
id cid 60184504
},
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,
82,
83
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
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,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42
},
aid2 {
9,
17,
15,
22,
75,
24,
10,
12,
15,
11,
24,
25,
14,
20,
27,
9,
10,
13,
43,
11,
44,
45,
46,
47,
48,
22,
23,
49,
50,
51,
52,
15,
16,
18,
19,
21,
53,
54,
20,
28,
21,
29,
30,
31,
55,
56,
57,
58,
59,
26,
60,
61,
62,
36,
37,
63,
64,
65,
66,
32,
67,
33,
68,
34,
69,
35,
70,
34,
71,
35,
72,
73,
74,
38,
39,
76,
77,
78,
40,
79,
41,
80,
42,
81,
42,
82,
83
},
order {
single,
single,
double,
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,
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,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 13,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 11,
bottom 8,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 23,
bottom 22,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 24,
top 37,
bottom 36,
below 63,
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,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 66115, 10, -4 },
{ 68186, 10, -4 },
{ 86774, 10, -4 },
{ 87596, 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 },
{ 36425, 10, -4 },
{ 43795, 10, -4 },
{ 40476, 10, -4 },
{ 52455, 10, -4 },
{ 84185, 10, -4 },
{ 67455, 10, -4 },
{ 93683, 10, -4 },
{ 95944, 10, -4 },
{ 103598, 10, -4 },
{ 57041, 10, -4 },
{ 26144, 10, -4 },
{ 34695, 10, -4 },
{ 34527, 10, -4 },
{ 52616, 10, -4 },
{ 2, 10, 0 },
{ 34614, 10, -4 },
{ 2422, 10, -3 },
{ 43635, 10, -4 },
{ 107425, 10, -4 },
{ 109685, 10, -4 },
{ 117339, 10, -4 },
{ 101337, 10, -4 },
{ 121166, 10, -4 },
{ 105164, 10, -4 },
{ 115078, 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 },
{ 91025, 10, -4 },
{ 99718, 10, -4 },
{ 100863, 10, -4 },
{ 101225, 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 },
{ 104767, 10, -4 },
{ 11346, 10, -3 },
{ 114604, 10, -4 },
{ 121113, 10, -4 },
{ 9519, 10, -3 },
{ 127313, 10, -4 },
{ 10139, 10, -3 },
{ 117451, 10, -4 }
},
y {
{ -1781, 10, -4 },
{ -13371, 10, -4 },
{ -45418, 10, -4 },
{ 25935, 10, -4 },
{ -23512, 10, -4 },
{ 8763, 10, -4 },
{ -3516, 10, -3 },
{ -8852, 10, -4 },
{ -1781, 10, -4 },
{ -18512, 10, -4 },
{ 7457, 10, -4 },
{ -33171, 10, -4 },
{ -6264, 10, -4 },
{ -25442, 10, -4 },
{ -20442, 10, -4 },
{ -20442, 10, -4 },
{ -10442, 10, -4 },
{ -27112, 10, -4 },
{ -10442, 10, -4 },
{ -3619, 10, -3 },
{ -5442, 10, -4 },
{ -35759, 10, -4 },
{ -40242, 10, -4 },
{ 18002, 10, -4 },
{ 829, 10, -4 },
{ 19307, 10, -4 },
{ -42603, 10, -4 },
{ -2588, 10, -3 },
{ -5373, 10, -4 },
{ -44665, 10, -4 },
{ 4973, 10, -4 },
{ -34216, 10, -4 },
{ 5043, 10, -4 },
{ -43671, 10, -4 },
{ 10251, 10, -4 },
{ 28546, 10, -4 },
{ 11373, 10, -4 },
{ 29851, 10, -4 },
{ 36479, 10, -4 },
{ 3909, 10, -3 },
{ 45718, 10, -4 },
{ 47023, 10, -4 },
{ -2864, 10, -4 },
{ 3374, 10, -4 },
{ -245, 10, -2 },
{ -18512, 10, -4 },
{ 13652, 10, -4 },
{ 8799, 10, -4 },
{ -31566, 10, -4 },
{ -12253, 10, -4 },
{ -466, 10, -3 },
{ -276, 10, -4 },
{ -15811, 10, -4 },
{ -13542, 10, -4 },
{ -35219, 10, -4 },
{ -29583, 10, -4 },
{ -35858, 10, -4 },
{ -44626, 10, -4 },
{ -44626, 10, -4 },
{ -2945, 10, -4 },
{ -409, 10, -3 },
{ 4603, 10, -4 },
{ 13579, 10, -4 },
{ -46743, 10, -4 },
{ -47218, 10, -4 },
{ -38462, 10, -4 },
{ -2019, 10, -3 },
{ -8535, 10, -4 },
{ -50298, 10, -4 },
{ 8011, 10, -4 },
{ -33549, 10, -4 },
{ 8122, 10, -4 },
{ -48704, 10, -4 },
{ 16451, 10, -4 },
{ -47023, 10, -4 },
{ 7599, 10, -4 },
{ 6454, 10, -4 },
{ 15148, 10, -4 },
{ 24932, 10, -4 },
{ 3567, 10, -3 },
{ 39899, 10, -4 },
{ 50637, 10, -4 },
{ 52751, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
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,
26,
28,
29,
30,
31,
32,
33,
36,
36,
38,
39,
40,
41
},
aid2 {
14,
20,
13,
11,
23,
16,
18,
20,
28,
21,
29,
30,
31,
37,
32,
33,
34,
35,
34,
35,
38,
39,
40,
41,
42,
42
}
}
}
}
}
},
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 { 909, 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 '00000371F07F38000000000000000000000000000001600000003060
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 "(2S)-N-[[(10R,11R)-13-[(1S)-2-hydroxy-1-methyl-ethyl]-11,1
6-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),
2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenyl-propanamide"
},
{
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 "(2S)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-di
methyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,
6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylpropanamide"
},
{
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 "(2S)-N-[[(10R,11R)-13-[(2S<
/I>)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[1
3.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10
-yl]methyl]-N-methyl-2-phenylpropanamide"
},
{
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 "(2S)-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-di
methyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,
6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylpropanamide"
},
{
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 "(2S)-N-[[(10R,11R)-11,16-dimethyl-14-oxidanylidene-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-10-yl]methyl]-N-methyl-2-phenyl-propanamide"
},
{
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 "(2S)-N-[[(10R,11R)-13-[(1S)-2-hydroxy-1-methyl-ethyl]-14-k
eto-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-10-yl]methyl]-N-methyl-2-phenyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C35H41N3O4/c1-23-19-38(24(2)21-39)35(41)33-32(29-
17-11-12-18-30(29)37(33)5)28-16-10-9-15-27(28)22-42-31(23)20-36(4)34(40)25(3)2
6-13-7-6-8-14-26/h6-18,23-25,31,39H,19-22H2,1-5H3/t23-,24+,25+,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 "ZRNCNNBGZGRNEO-HSFWNXDSSA-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 "567.30970680"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H41N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "567.7"
},
{
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)C(=O)C(C)C4=CC=CC=C4)C
5=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)C(=O)[C@@H](C
)C4=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 { 75, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "567.30970680"
}
},
count {
heavy-atom 42,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}