PC-Compounds ::= {
{
id {
id cid 70029204
},
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
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
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,
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,
5,
5,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
20,
20,
20,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
35,
36,
36,
37,
38,
38,
38,
39,
39
},
aid2 {
34,
16,
20,
19,
21,
27,
66,
27,
31,
38,
35,
39,
11,
13,
19,
17,
21,
22,
12,
27,
40,
14,
41,
42,
14,
43,
44,
45,
46,
17,
24,
25,
26,
18,
21,
47,
48,
49,
19,
50,
51,
23,
28,
52,
23,
29,
30,
53,
54,
55,
56,
57,
58,
59,
60,
61,
31,
32,
33,
62,
34,
63,
35,
36,
64,
34,
65,
37,
37,
67,
68,
39,
69,
70,
71,
72
},
order {
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 9,
top 12,
bottom 27,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 18,
bottom 21,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 28,
bottom 23,
below 52,
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
},
conformers {
{
x {
{ 109091, 10, -4 },
{ 64882, 10, -4 },
{ 50544, 10, -4 },
{ 58647, 10, -4 },
{ 26064, 10, -4 },
{ 42537, 10, -4 },
{ 59621, 10, -4 },
{ 64226, 10, -4 },
{ 35544, 10, -4 },
{ 74632, 10, -4 },
{ 29666, 10, -4 },
{ 20155, 10, -4 },
{ 29666, 10, -4 },
{ 20155, 10, -4 },
{ 73909, 10, -4 },
{ 60544, 10, -4 },
{ 76857, 10, -4 },
{ 50544, 10, -4 },
{ 45544, 10, -4 },
{ 74632, 10, -4 },
{ 64882, 10, -4 },
{ 8245, 10, -3 },
{ 8245, 10, -3 },
{ 83466, 10, -4 },
{ 70962, 10, -4 },
{ 64354, 10, -4 },
{ 32756, 10, -4 },
{ 76857, 10, -4 },
{ 91389, 10, -4 },
{ 91389, 10, -4 },
{ 69526, 10, -4 },
{ 86413, 10, -4 },
{ 10045, 10, -3 },
{ 10045, 10, -3 },
{ 71752, 10, -4 },
{ 88638, 10, -4 },
{ 81307, 10, -4 },
{ 51931, 10, -4 },
{ 54249, 10, -4 },
{ 35789, 10, -4 },
{ 18866, 10, -4 },
{ 13989, 10, -4 },
{ 27144, 10, -4 },
{ 35035, 10, -4 },
{ 13989, 10, -4 },
{ 18866, 10, -4 },
{ 57245, 10, -4 },
{ 81799, 10, -4 },
{ 70661, 10, -4 },
{ 5162, 10, -3 },
{ 44717, 10, -4 },
{ 68621, 10, -4 },
{ 81639, 10, -4 },
{ 8939, 10, -3 },
{ 85293, 10, -4 },
{ 65037, 10, -4 },
{ 69134, 10, -4 },
{ 76886, 10, -4 },
{ 66181, 10, -4 },
{ 58429, 10, -4 },
{ 62526, 10, -4 },
{ 91318, 10, -4 },
{ 91318, 10, -4 },
{ 90958, 10, -4 },
{ 105807, 10, -4 },
{ 2, 10, 0 },
{ 94562, 10, -4 },
{ 82687, 10, -4 },
{ 46212, 10, -4 },
{ 48594, 10, -4 },
{ 5351, 10, -3 },
{ 48058, 10, -4 }
},
y {
{ 7921, 10, -4 },
{ 6689, 10, -4 },
{ -19641, 10, -4 },
{ -19149, 10, -4 },
{ 14051, 10, -4 },
{ 8699, 10, -4 },
{ 22242, 10, -4 },
{ 42416, 10, -4 },
{ -10981, 10, -4 },
{ -13556, 10, -4 },
{ -2891, 10, -4 },
{ -5981, 10, -4 },
{ -19071, 10, -4 },
{ -15981, 10, -4 },
{ -32861, 10, -4 },
{ -2321, 10, -4 },
{ -23305, 10, -4 },
{ -2321, 10, -4 },
{ -10981, 10, -4 },
{ 8914, 10, -4 },
{ -1133, 10, -3 },
{ -7321, 10, -4 },
{ 2679, 10, -4 },
{ -35808, 10, -4 },
{ -42416, 10, -4 },
{ -29913, 10, -4 },
{ 662, 10, -3 },
{ 18664, 10, -4 },
{ -12667, 10, -4 },
{ 8026, 10, -4 },
{ 25465, 10, -4 },
{ 21611, 10, -4 },
{ -7529, 10, -4 },
{ 2887, 10, -4 },
{ 35214, 10, -4 },
{ 3136, 10, -3 },
{ 38162, 10, -4 },
{ 29268, 10, -4 },
{ 39423, 10, -4 },
{ -1921, 10, -4 },
{ 84, 10, -4 },
{ -6629, 10, -4 },
{ -24735, 10, -4 },
{ -22171, 10, -4 },
{ -15333, 10, -4 },
{ -22045, 10, -4 },
{ 2929, 10, -4 },
{ -27048, 10, -4 },
{ -23073, 10, -4 },
{ 3785, 10, -4 },
{ -2, 10, -2 },
{ 14925, 10, -4 },
{ -41732, 10, -4 },
{ -37635, 10, -4 },
{ -29883, 10, -4 },
{ -40589, 10, -4 },
{ -48341, 10, -4 },
{ -44244, 10, -4 },
{ -23988, 10, -4 },
{ -28086, 10, -4 },
{ -35838, 10, -4 },
{ -18867, 10, -4 },
{ 14226, 10, -4 },
{ 17394, 10, -4 },
{ -1065, 10, -3 },
{ 12762, 10, -4 },
{ 33188, 10, -4 },
{ 44207, 10, -4 },
{ 31661, 10, -4 },
{ 24042, 10, -4 },
{ 45579, 10, -4 },
{ 39748, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
16,
20,
22,
22,
23,
28,
28,
29,
30,
31,
32,
33,
35,
36
},
aid2 {
27,
18,
52,
23,
29,
30,
31,
32,
33,
34,
35,
36,
34,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 926, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371F07B38000400000000000000000000000001600000003460
80000580000000914000001E02000800000E3EE1982632CE83000600880225D258028208002127
00088801CEEE880F2736C5B3BF87782AE7E611DAE807DDD1F30E00004120000A40000000824000
148000000000000000'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)-1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin
-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]pyrrolidin
e-2-carboxylic acid"
},
{
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)-1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin
-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-2-py
rrolidinecarboxylic acid"
},
{
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)-1-[2-[(3S,5R)-7-chloro-5-(2,3-di
hydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxa
zepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid"
},
{
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)-1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin
-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]pyrrolidin
e-2-carboxylic acid"
},
{
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)-1-[2-[(3S,5R)-7-chloranyl-5-(2,3-dihydro-1,4-benzodio
xin-5-yl)-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]etha
noyl]pyrrolidine-2-carboxylic acid"
},
{
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)-1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin
-5-yl)-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]proline"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H33ClN2O7/c1-29(2,3)16-32-20-10-9-17(30)14-19(
20)25(18-6-4-8-22-26(18)38-13-12-37-22)39-23(27(32)34)15-24(33)31-11-5-7-21(31
)28(35)36/h4,6,8-10,14,21,23,25H,5,7,11-13,15-16H2,1-3H3,(H,35,36)/t21-,23-,25
-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZNMFONXZPYUCRB-RSEQLOHWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "556.1976291"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H33ClN2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "557.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCCC3C(=O)O)
C4=C5C(=CC=C4)OCCO5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@H](C1=O)CC(=O)N3CCC
[C@H]3C(=O)O)C4=C5C(=CC=C4)OCCO5"
},
{
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 "556.1976291"
}
},
count {
heavy-atom 39,
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
}
}
}