PC-Compounds ::= {
{
id {
id cid 60193724
},
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,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
32,
32,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42,
42,
42
},
aid2 {
10,
19,
16,
23,
74,
31,
36,
31,
11,
12,
16,
15,
21,
25,
13,
30,
31,
10,
11,
14,
43,
13,
44,
45,
46,
23,
24,
47,
48,
49,
50,
51,
52,
16,
17,
18,
20,
21,
26,
22,
53,
54,
22,
27,
28,
29,
55,
56,
57,
58,
59,
60,
61,
62,
32,
63,
34,
64,
33,
65,
35,
66,
67,
68,
69,
33,
70,
71,
35,
72,
73,
37,
38,
39,
75,
40,
76,
41,
77,
41,
78,
42,
79,
80,
81
},
order {
single,
single,
double,
single,
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,
double,
single,
single,
single,
double,
single,
single,
single,
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,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
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 13,
bottom 9,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 24,
bottom 23,
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,
79,
80,
81
},
conformers {
{
x {
{ 66115, 10, -4 },
{ 68186, 10, -4 },
{ 86774, 10, -4 },
{ 103598, 10, -4 },
{ 87596, 10, -4 },
{ 71938, 10, -4 },
{ 50363, 10, -4 },
{ 89856, 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 },
{ 36425, 10, -4 },
{ 61115, 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 },
{ 2422, 10, -3 },
{ 34614, 10, -4 },
{ 43635, 10, -4 },
{ 107425, 10, -4 },
{ 101337, 10, -4 },
{ 117339, 10, -4 },
{ 105164, 10, -4 },
{ 121166, 10, -4 },
{ 115078, 10, -4 },
{ 118905, 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 },
{ 9519, 10, -3 },
{ 121113, 10, -4 },
{ 10139, 10, -3 },
{ 127313, 10, -4 },
{ 124633, 10, -4 },
{ 121278, 10, -4 },
{ 113177, 10, -4 }
},
y {
{ -6401, 10, -4 },
{ -1799, 10, -3 },
{ -50038, 10, -4 },
{ 14687, 10, -4 },
{ 21316, 10, -4 },
{ -28131, 10, -4 },
{ -39779, 10, -4 },
{ 4143, 10, -4 },
{ -13472, 10, -4 },
{ -6401, 10, -4 },
{ -23131, 10, -4 },
{ -3779, 10, -3 },
{ 2838, 10, -4 },
{ -10884, 10, -4 },
{ -30061, 10, -4 },
{ -25061, 10, -4 },
{ -25061, 10, -4 },
{ -31732, 10, -4 },
{ -15061, 10, -4 },
{ -15061, 10, -4 },
{ -4081, 10, -3 },
{ -10061, 10, -4 },
{ -40379, 10, -4 },
{ -44861, 10, -4 },
{ -47222, 10, -4 },
{ -305, 10, -2 },
{ -9993, 10, -4 },
{ -49285, 10, -4 },
{ 354, 10, -4 },
{ -379, 10, -3 },
{ 13382, 10, -4 },
{ -38835, 10, -4 },
{ -48291, 10, -4 },
{ 423, 10, -4 },
{ 5632, 10, -4 },
{ 23926, 10, -4 },
{ 3186, 10, -3 },
{ 25231, 10, -4 },
{ 41098, 10, -4 },
{ 3447, 10, -3 },
{ 42404, 10, -4 },
{ 51642, 10, -4 },
{ -7483, 10, -4 },
{ -1246, 10, -4 },
{ -2912, 10, -3 },
{ -23131, 10, -4 },
{ -36186, 10, -4 },
{ 9032, 10, -4 },
{ 418, 10, -3 },
{ -16872, 10, -4 },
{ -9279, 10, -4 },
{ -4895, 10, -4 },
{ -2043, 10, -3 },
{ -18161, 10, -4 },
{ -39838, 10, -4 },
{ -34202, 10, -4 },
{ -40477, 10, -4 },
{ -49246, 10, -4 },
{ -49246, 10, -4 },
{ -51363, 10, -4 },
{ -51837, 10, -4 },
{ -43082, 10, -4 },
{ -24809, 10, -4 },
{ -13154, 10, -4 },
{ -54917, 10, -4 },
{ 3392, 10, -4 },
{ -7565, 10, -4 },
{ -8709, 10, -4 },
{ -16, 10, -4 },
{ -38168, 10, -4 },
{ -53324, 10, -4 },
{ 3503, 10, -4 },
{ 11832, 10, -4 },
{ -51642, 10, -4 },
{ 3105, 10, -3 },
{ 20313, 10, -4 },
{ 46017, 10, -4 },
{ 35279, 10, -4 },
{ 4927, 10, -3 },
{ 57371, 10, -4 },
{ 54015, 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 {
7,
7,
9,
10,
12,
15,
17,
18,
18,
20,
20,
21,
22,
26,
27,
28,
29,
32,
34,
36,
36,
37,
38,
39,
40
},
aid2 {
15,
21,
14,
13,
24,
17,
18,
21,
26,
22,
27,
28,
29,
32,
34,
33,
35,
33,
35,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
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 { 91, 10, 1 }
},
{
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 '00000371F07F38000000000000000000000000000001600000003060
C000000000005801F400001E00000800000D3CE19E0632CEF30C1600A80325725C008288202722
2008D821BE6CD80E76F2C4B5BB9F732866C611D8E90798D9F39EA0000000001200004000000000
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 "p-tolyl
N-[[(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-1
0-yl]methyl]-N-methyl-carbamate"
},
{
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 "N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethy
l-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-methylcarbamic acid (4-methylphenyl) ester"
},
{
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 "(4-methylphenyl)
N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-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-methylcarb
amate"
},
{
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 "(4-methylphenyl)
N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,1
6-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl
]methyl]-N-methylcarbamate"
},
{
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 "(4-methylphenyl)
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-he
ptaen-10-yl]methyl]-N-methyl-carbamate"
},
{
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 "N-[[(10R,11R)-13-[(1S)-2-hydroxy-1-methyl-ethyl]-14-keto-1
1,16-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-carbamic acid p-tolyl ester"
},
{
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/c1-22-14-16-26(17-15-22)42-34(40)35(4)
19-30-23(2)18-37(24(3)20-38)33(39)32-31(27-11-7-6-10-25(27)21-41-30)28-12-8-9-
13-29(28)36(32)5/h6-17,23-24,30,38H,18-21H2,1-5H3/t23-,24+,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 "QTCNHWMCPMTVQP-QEGDFHJFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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)C(=O)OC4=CC=C(C=C4)C)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)OC4=CC=C
(C=C4)C)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 { 842, 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
}
}
}