PC-Compounds ::= {
{
id {
id cid 56835304
},
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
},
element {
o,
o,
o,
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,
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,
1,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
34,
34,
35,
35,
36,
37,
38,
38,
39,
39,
40,
40,
41,
42,
43,
44,
44
},
aid2 {
12,
20,
18,
25,
76,
33,
41,
44,
42,
44,
13,
14,
18,
17,
23,
27,
15,
32,
33,
33,
38,
77,
12,
13,
16,
45,
15,
46,
47,
48,
25,
26,
49,
50,
51,
52,
53,
54,
18,
19,
21,
22,
24,
55,
56,
23,
28,
24,
29,
30,
31,
57,
58,
59,
60,
61,
62,
63,
64,
34,
65,
35,
66,
36,
67,
37,
68,
69,
70,
71,
36,
72,
37,
74,
73,
75,
39,
40,
41,
78,
43,
79,
42,
43,
80,
81,
82
},
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,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 16,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 15,
bottom 11,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 26,
bottom 25,
below 49,
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
},
conformers {
{
x {
{ 66115, 10, -4 },
{ 68186, 10, -4 },
{ 86774, 10, -4 },
{ 87596, 10, -4 },
{ 130528, 10, -4 },
{ 12073, 10, -3 },
{ 71938, 10, -4 },
{ 50363, 10, -4 },
{ 89856, 10, -4 },
{ 103598, 10, -4 },
{ 83186, 10, -4 },
{ 76115, 10, -4 },
{ 80598, 10, -4 },
{ 74526, 10, -4 },
{ 79942, 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 },
{ 57041, 10, -4 },
{ 26144, 10, -4 },
{ 34695, 10, -4 },
{ 34527, 10, -4 },
{ 52616, 10, -4 },
{ 95944, 10, -4 },
{ 93683, 10, -4 },
{ 2, 10, 0 },
{ 34614, 10, -4 },
{ 2422, 10, -3 },
{ 43635, 10, -4 },
{ 107425, 10, -4 },
{ 117339, 10, -4 },
{ 101337, 10, -4 },
{ 121166, 10, -4 },
{ 115078, 10, -4 },
{ 105164, 10, -4 },
{ 130259, 10, -4 },
{ 84791, 10, -4 },
{ 72671, 10, -4 },
{ 82203, 10, -4 },
{ 86798, 10, -4 },
{ 68537, 10, -4 },
{ 80212, 10, -4 },
{ 73889, 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 },
{ 52427, 10, -4 },
{ 61182, 10, -4 },
{ 61656, 10, -4 },
{ 23683, 10, -4 },
{ 29362, 10, -4 },
{ 37119, 10, -4 },
{ 5802, 10, -3 },
{ 91025, 10, -4 },
{ 99718, 10, -4 },
{ 100863, 10, -4 },
{ 13836, 10, -4 },
{ 20599, 10, -4 },
{ 29233, 10, -4 },
{ 43659, 10, -4 },
{ 92762, 10, -4 },
{ 107372, 10, -4 },
{ 121113, 10, -4 },
{ 9519, 10, -3 },
{ 10139, 10, -3 },
{ 13644, 10, -3 },
{ 131391, 10, -4 }
},
y {
{ -587, 10, -3 },
{ -1746, 10, -3 },
{ -49507, 10, -4 },
{ 21846, 10, -4 },
{ 38343, 10, -4 },
{ 51112, 10, -4 },
{ -27601, 10, -4 },
{ -39249, 10, -4 },
{ 4674, 10, -4 },
{ 15218, 10, -4 },
{ -12941, 10, -4 },
{ -587, 10, -3 },
{ -22601, 10, -4 },
{ -3726, 10, -3 },
{ 3368, 10, -4 },
{ -10353, 10, -4 },
{ -29531, 10, -4 },
{ -24531, 10, -4 },
{ -24531, 10, -4 },
{ -14531, 10, -4 },
{ -31201, 10, -4 },
{ -14531, 10, -4 },
{ -40279, 10, -4 },
{ -9531, 10, -4 },
{ -39848, 10, -4 },
{ -44331, 10, -4 },
{ -46692, 10, -4 },
{ -29969, 10, -4 },
{ -9462, 10, -4 },
{ -48754, 10, -4 },
{ 885, 10, -4 },
{ -326, 10, -3 },
{ 13913, 10, -4 },
{ -38304, 10, -4 },
{ 954, 10, -4 },
{ -4776, 10, -3 },
{ 6162, 10, -4 },
{ 24457, 10, -4 },
{ 25762, 10, -4 },
{ 3239, 10, -3 },
{ 35001, 10, -4 },
{ 42934, 10, -4 },
{ 41629, 10, -4 },
{ 4828, 10, -3 },
{ -6953, 10, -4 },
{ -715, 10, -4 },
{ -28589, 10, -4 },
{ -22601, 10, -4 },
{ -35655, 10, -4 },
{ 9563, 10, -4 },
{ 471, 10, -3 },
{ -16342, 10, -4 },
{ -8749, 10, -4 },
{ -4364, 10, -4 },
{ -199, 10, -2 },
{ -17631, 10, -4 },
{ -39308, 10, -4 },
{ -33672, 10, -4 },
{ -39947, 10, -4 },
{ -48715, 10, -4 },
{ -48715, 10, -4 },
{ -50832, 10, -4 },
{ -51306, 10, -4 },
{ -42551, 10, -4 },
{ -24279, 10, -4 },
{ -12624, 10, -4 },
{ -54386, 10, -4 },
{ 3922, 10, -4 },
{ -7034, 10, -4 },
{ -8179, 10, -4 },
{ 515, 10, -4 },
{ -37638, 10, -4 },
{ -52793, 10, -4 },
{ 4033, 10, -4 },
{ 12362, 10, -4 },
{ -51112, 10, -4 },
{ 10299, 10, -4 },
{ 20843, 10, -4 },
{ 31581, 10, -4 },
{ 46548, 10, -4 },
{ 47796, 10, -4 },
{ 54376, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
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 {
8,
8,
11,
12,
14,
17,
19,
21,
21,
22,
22,
23,
24,
28,
29,
30,
31,
34,
35,
38,
38,
39,
40,
41,
42
},
aid2 {
17,
23,
16,
15,
26,
19,
21,
23,
28,
24,
29,
30,
31,
34,
35,
36,
37,
36,
37,
39,
40,
41,
43,
42,
43
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 1, 10, 3 }
},
{
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 2
},
{
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 5
},
{
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 '00000371F07FB8000000000000000000000000000001624000003060
C000000000005801F400001E00100800000D3CE19E0733CEF3CC1600A803257254008288202722
2008D821BEECD89F76F2C4B5BBB7712A6ED61BDEE927B8D9F39E80400002001240000080000400
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 "3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(1S)-2-hydroxy-
1-methyl-ethyl]-11,16-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]-1-methyl-urea"
},
{
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 "3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2S)-1-hydroxyp
ropan-2-yl]-11,16-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]-1-methylurea"
},
{
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 "3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(
2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetrac
yclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-hept
aen-10-yl]methyl]-1-methylurea"
},
{
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 "3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(2S)-1-hydroxyp
ropan-2-yl]-11,16-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]-1-methylurea"
},
{
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 "3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-11,16-dimethyl-14-o
xidanylidene-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]-1-methyl-urea"
},
{
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 "3-(1,3-benzodioxol-5-yl)-1-[[(10R,11R)-13-[(1S)-2-hydroxy-
1-methyl-ethyl]-14-keto-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]-1-methyl-urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H38N4O6/c1-21-16-38(22(2)18-39)33(40)32-31(26-
11-7-8-12-27(26)37(32)4)25-10-6-5-9-23(25)19-42-30(21)17-36(3)34(41)35-24-13-1
4-28-29(15-24)44-20-43-28/h5-15,21-22,30,39H,16-20H2,1-4H3,(H,35,41)/t21-,22+,
30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KFLLAZWDLYDTFJ-DGIFUFQNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "598.27913494"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H38N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "598.7"
},
{
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)NC4=CC5=C(C=C4)OC
O5)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)C(=O)NC4=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 { 106, 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 "598.27913494"
}
},
count {
heavy-atom 44,
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
}
}
}