PC-Compounds ::= {
{
id {
id cid 56846647
},
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,
84
},
element {
o,
o,
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,
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,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
38,
38,
39,
39,
40,
41,
43,
43,
43,
44,
44,
45,
45
},
aid2 {
12,
20,
17,
27,
42,
23,
78,
37,
43,
37,
42,
13,
15,
17,
14,
33,
37,
30,
42,
79,
12,
13,
16,
46,
14,
47,
48,
49,
50,
51,
23,
24,
52,
53,
54,
55,
19,
21,
22,
27,
56,
20,
28,
29,
25,
31,
26,
32,
57,
58,
59,
60,
61,
26,
34,
35,
62,
63,
30,
64,
36,
65,
36,
38,
66,
39,
67,
68,
69,
70,
40,
71,
41,
72,
73,
40,
74,
41,
75,
76,
77,
44,
80,
81,
45,
82,
83,
84
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 16,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 14,
bottom 11,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 23,
bottom 24,
below 52,
parity clockwise,
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,
84
},
conformers {
{
x {
{ 68953, 10, -4 },
{ 95871, 10, -4 },
{ 62604, 10, -4 },
{ 120784, 10, -4 },
{ 42033, 10, -4 },
{ 55815, 10, -4 },
{ 53944, 10, -4 },
{ 94847, 10, -4 },
{ 5801, 10, -3 },
{ 71264, 10, -4 },
{ 83655, 10, -4 },
{ 73986, 10, -4 },
{ 92296, 10, -4 },
{ 67929, 10, -4 },
{ 104757, 10, -4 },
{ 84999, 10, -4 },
{ 89814, 10, -4 },
{ 53944, 10, -4 },
{ 80145, 10, -4 },
{ 71504, 10, -4 },
{ 62034, 10, -4 },
{ 45854, 10, -4 },
{ 110875, 10, -4 },
{ 108548, 10, -4 },
{ 58944, 10, -4 },
{ 48944, 10, -4 },
{ 53944, 10, -4 },
{ 80265, 10, -4 },
{ 62384, 10, -4 },
{ 71264, 10, -4 },
{ 72188, 10, -4 },
{ 357, 10, -2 },
{ 54147, 10, -4 },
{ 65794, 10, -4 },
{ 42094, 10, -4 },
{ 62264, 10, -4 },
{ 51953, 10, -4 },
{ 79218, 10, -4 },
{ 2867, 10, -3 },
{ 75999, 10, -4 },
{ 31889, 10, -4 },
{ 62604, 10, -4 },
{ 35976, 10, -4 },
{ 26057, 10, -4 },
{ 2, 10, 0 },
{ 7901, 10, -3 },
{ 67798, 10, -4 },
{ 98496, 10, -4 },
{ 93924, 10, -4 },
{ 7344, 10, -3 },
{ 66088, 10, -4 },
{ 100963, 10, -4 },
{ 91143, 10, -4 },
{ 85832, 10, -4 },
{ 78855, 10, -4 },
{ 59468, 10, -4 },
{ 112762, 10, -4 },
{ 105386, 10, -4 },
{ 102811, 10, -4 },
{ 110898, 10, -4 },
{ 114285, 10, -4 },
{ 51823, 10, -4 },
{ 47838, 10, -4 },
{ 85658, 10, -4 },
{ 57063, 10, -4 },
{ 74036, 10, -4 },
{ 33852, 10, -4 },
{ 48428, 10, -4 },
{ 51753, 10, -4 },
{ 59866, 10, -4 },
{ 6381, 10, -3 },
{ 44078, 10, -4 },
{ 56871, 10, -4 },
{ 85277, 10, -4 },
{ 22611, 10, -4 },
{ 8013, 10, -3 },
{ 27758, 10, -4 },
{ 124577, 10, -4 },
{ 76634, 10, -4 },
{ 41487, 10, -4 },
{ 34135, 10, -4 },
{ 23662, 10, -4 },
{ 22395, 10, -4 },
{ 1385, 10, -3 }
},
y {
{ 28465, 10, -4 },
{ 8356, 10, -4 },
{ -26896, 10, -4 },
{ 30177, 10, -4 },
{ 50485, 10, -4 },
{ 60976, 10, -4 },
{ -11896, 10, -4 },
{ 24954, 10, -4 },
{ 43795, 10, -4 },
{ -11896, 10, -4 },
{ 39656, 10, -4 },
{ 37106, 10, -4 },
{ 34623, 10, -4 },
{ 45062, 10, -4 },
{ 2361, 10, -3 },
{ 49566, 10, -4 },
{ 16313, 10, -4 },
{ -41896, 10, -4 },
{ 13762, 10, -4 },
{ 18795, 10, -4 },
{ -47774, 10, -4 },
{ -47774, 10, -4 },
{ 3152, 10, -3 },
{ 14357, 10, -4 },
{ -57285, 10, -4 },
{ -57285, 10, -4 },
{ -31896, 10, -4 },
{ 3346, 10, -4 },
{ 13762, 10, -4 },
{ -1896, 10, -4 },
{ -45452, 10, -4 },
{ -45452, 10, -4 },
{ 34572, 10, -4 },
{ -65132, 10, -4 },
{ -65132, 10, -4 },
{ 3346, 10, -4 },
{ 51752, 10, -4 },
{ -53139, 10, -4 },
{ -53139, 10, -4 },
{ -63045, 10, -4 },
{ -63045, 10, -4 },
{ -16896, 10, -4 },
{ 58442, 10, -4 },
{ 57175, 10, -4 },
{ 65132, 10, -4 },
{ 43762, 10, -4 },
{ 36724, 10, -4 },
{ 34599, 10, -4 },
{ 40606, 10, -4 },
{ 47904, 10, -4 },
{ 50983, 10, -4 },
{ 18706, 10, -4 },
{ 48733, 10, -4 },
{ 5571, 10, -3 },
{ 50399, 10, -4 },
{ -39082, 10, -4 },
{ 37426, 10, -4 },
{ 34404, 10, -4 },
{ 12006, 10, -4 },
{ 862, 10, -3 },
{ 16708, 10, -4 },
{ -2607, 10, -3 },
{ -32973, 10, -4 },
{ 288, 10, -4 },
{ 16944, 10, -4 },
{ -39533, 10, -4 },
{ -39533, 10, -4 },
{ 36966, 10, -4 },
{ 28853, 10, -4 },
{ 32177, 10, -4 },
{ -71006, 10, -4 },
{ -71006, 10, -4 },
{ 288, 10, -4 },
{ -51826, 10, -4 },
{ -51826, 10, -4 },
{ -67669, 10, -4 },
{ -67669, 10, -4 },
{ 35081, 10, -4 },
{ -14996, 10, -4 },
{ 61284, 10, -4 },
{ 64362, 10, -4 },
{ 51456, 10, -4 },
{ 70851, 10, -4 },
{ 64347, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
15,
19,
19,
20,
21,
21,
22,
22,
25,
26,
28,
29,
30,
31,
32,
34,
35,
38,
39
},
aid2 {
16,
14,
24,
20,
28,
29,
25,
31,
26,
32,
34,
35,
30,
36,
36,
38,
39,
40,
41,
40,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 102, 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 "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 11
},
{
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 "2021.10.14"
},
value binary '00000371F07F38000000000000000000000000000001800000003060
C0000000160060015000001E00100800000D3CE1980632CE83C006008802255258008208002522
000888010E6CC90E3636C4B59B8F7968E6F611D8E987BCC8F08E80400040001800000080008000
300001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "allyl
N-[[(2R,3R)-8-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(1R)-2-hydroxy-1-methy
l-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-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 "2021.10.14"
},
value sval "N-[[(2R,3R)-8-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-5
-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-
yl]methyl]-N-methylcarbamic acid prop-2-enyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "prop-2-enyl
N-[[(2R,3R)-8-(9H-fluoren-9-ylmethoxycarbonylamin
o)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1
,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "prop-2-enyl
N-[[(2R,3R)-8-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2R)-1-hydroxypropan-2
-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarba
mate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "prop-2-enyl
N-[[(2R,3R)-8-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-6-oxidanylidene-
5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-2-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 "2021.10.14"
},
value sval "N-[[(2R,3R)-8-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(1R
)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-2-
yl]methyl]-N-methyl-carbamic acid allyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C35H39N3O7/c1-5-16-43-35(42)37(4)19-32-22(2)18-38
(23(3)20-39)33(40)29-17-24(14-15-31(29)45-32)36-34(41)44-21-30-27-12-8-6-10-25
(27)26-11-7-9-13-28(26)30/h5-15,17,22-23,30,32,39H,1,16,18-21H2,2-4H3,(H,36,41
)/t22-,23-,32+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SIBTVNJDIHZMAN-PQDHALMWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "613.27880059"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H39N3O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "613.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
)OC1CN(C)C(=O)OCC=C)C(C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=C
C=C35)O[C@H]1CN(C)C(=O)OCC=C)[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 "2021.10.14"
},
value fval { 118, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "613.27880059"
}
},
count {
heavy-atom 45,
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
}
}
}