PC-Compounds ::= {
{
id {
id cid 70034501
},
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 {
cl,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
28,
30,
30,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
43,
43,
43
},
aid2 {
27,
15,
16,
17,
62,
21,
28,
36,
29,
31,
40,
44,
81,
44,
13,
14,
21,
29,
34,
65,
13,
17,
19,
20,
45,
46,
18,
24,
21,
22,
47,
18,
23,
48,
49,
50,
25,
51,
52,
53,
54,
55,
56,
29,
57,
58,
28,
30,
26,
59,
27,
60,
27,
61,
31,
32,
63,
33,
33,
64,
66,
35,
37,
38,
67,
68,
69,
70,
41,
71,
39,
42,
43,
72,
73,
74,
75,
76,
42,
77,
78,
44,
79,
80
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 2,
top 22,
bottom 21,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 23,
bottom 18,
below 48,
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 {
{ 113547, 10, -4 },
{ 69339, 10, -4 },
{ 8222, 10, -3 },
{ 63104, 10, -4 },
{ 982, 10, -2 },
{ 55, 10, -1 },
{ 10265, 10, -3 },
{ 35, 10, -1 },
{ 5, 10, 0 },
{ 79088, 10, -4 },
{ 4, 10, 0 },
{ 78366, 10, -4 },
{ 81313, 10, -4 },
{ 86906, 10, -4 },
{ 65, 10, -1 },
{ 79088, 10, -4 },
{ 75418, 10, -4 },
{ 86906, 10, -4 },
{ 87922, 10, -4 },
{ 6881, 10, -3 },
{ 69339, 10, -4 },
{ 55, 10, -1 },
{ 81313, 10, -4 },
{ 95846, 10, -4 },
{ 95846, 10, -4 },
{ 104907, 10, -4 },
{ 104907, 10, -4 },
{ 90869, 10, -4 },
{ 5, 10, 0 },
{ 73983, 10, -4 },
{ 93094, 10, -4 },
{ 76208, 10, -4 },
{ 85764, 10, -4 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 107755, 10, -4 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 104875, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 86256, 10, -4 },
{ 75118, 10, -4 },
{ 61701, 10, -4 },
{ 73078, 10, -4 },
{ 69901, 10, -4 },
{ 71675, 10, -4 },
{ 86095, 10, -4 },
{ 93847, 10, -4 },
{ 89749, 10, -4 },
{ 70638, 10, -4 },
{ 62886, 10, -4 },
{ 66983, 10, -4 },
{ 49174, 10, -4 },
{ 56077, 10, -4 },
{ 95774, 10, -4 },
{ 95774, 10, -4 },
{ 110264, 10, -4 },
{ 80393, 10, -4 },
{ 68058, 10, -4 },
{ 71663, 10, -4 },
{ 369, 10, -2 },
{ 87143, 10, -4 },
{ 462, 10, -2 },
{ 109583, 10, -4 },
{ 11368, 10, -3 },
{ 105928, 10, -4 },
{ 219, 10, -2 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 11092, 10, -3 },
{ 106255, 10, -4 },
{ 98831, 10, -4 },
{ 138, 10, -2 },
{ 219, 10, -2 },
{ 3025, 10, -3 },
{ 3025, 10, -3 },
{ 381, 10, -2 }
},
y {
{ -409, 10, -4 },
{ -1641, 10, -4 },
{ -58076, 10, -4 },
{ -27478, 10, -4 },
{ 648, 10, -3 },
{ 667, 10, -3 },
{ 25978, 10, -4 },
{ 58632, 10, -4 },
{ 49971, 10, -4 },
{ -21885, 10, -4 },
{ -199, 10, -3 },
{ -4119, 10, -3 },
{ -31634, 10, -4 },
{ -1565, 10, -3 },
{ -1065, 10, -3 },
{ 585, 10, -4 },
{ -50746, 10, -4 },
{ -565, 10, -3 },
{ -44137, 10, -4 },
{ -38243, 10, -4 },
{ -1966, 10, -3 },
{ -1065, 10, -3 },
{ 10334, 10, -4 },
{ -20997, 10, -4 },
{ -304, 10, -4 },
{ -15858, 10, -4 },
{ -5442, 10, -4 },
{ 13281, 10, -4 },
{ -199, 10, -3 },
{ 17136, 10, -4 },
{ 23031, 10, -4 },
{ 26885, 10, -4 },
{ 29832, 10, -4 },
{ 667, 10, -3 },
{ 1533, 10, -3 },
{ 9427, 10, -4 },
{ 667, 10, -3 },
{ 23991, 10, -4 },
{ 32651, 10, -4 },
{ 35728, 10, -4 },
{ 1533, 10, -3 },
{ 23991, 10, -4 },
{ 41311, 10, -4 },
{ 49971, 10, -4 },
{ -35378, 10, -4 },
{ -31403, 10, -4 },
{ -5401, 10, -4 },
{ 6595, 10, -4 },
{ -47918, 10, -4 },
{ -55688, 10, -4 },
{ -50062, 10, -4 },
{ -45964, 10, -4 },
{ -38213, 10, -4 },
{ -32318, 10, -4 },
{ -36415, 10, -4 },
{ -44167, 10, -4 },
{ -12771, 10, -4 },
{ -16756, 10, -4 },
{ -27196, 10, -4 },
{ 5896, 10, -4 },
{ -18979, 10, -4 },
{ -64001, 10, -4 },
{ 15308, 10, -4 },
{ 31102, 10, -4 },
{ -7359, 10, -4 },
{ 35877, 10, -4 },
{ 1533, 10, -3 },
{ 3503, 10, -4 },
{ 11255, 10, -4 },
{ 15352, 10, -4 },
{ 1301, 10, -4 },
{ 28666, 10, -4 },
{ 36636, 10, -4 },
{ 34348, 10, -4 },
{ 41772, 10, -4 },
{ 37107, 10, -4 },
{ 1533, 10, -3 },
{ 2936, 10, -3 },
{ 45296, 10, -4 },
{ 37326, 10, -4 },
{ 64001, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
16,
18,
23,
23,
24,
25,
26,
28,
30,
31,
32,
34,
34,
35,
37,
38,
41
},
aid2 {
18,
24,
22,
48,
25,
28,
30,
26,
27,
27,
31,
32,
33,
33,
35,
37,
38,
41,
42,
42
}
}
}
}
}
},
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 { 981, 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 8
},
{
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 3
},
{
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 12
},
{
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 '00000371F07F3C000400000000000000000000000000000000003060
C0000580000000015000001E02100800000E1EE1982632CE83C00600880225D258028208002127
000888014EEE880F3736C5B39F87702A67F611DAE807DDD8F38E00004160000A4000000082C000
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 "3-[3-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hy
droxy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]
propanoic 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 "3-[3-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hy
droxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]phe
nyl]propanoic 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 "3-[3-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyp
henyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]
acetyl]amino]phenyl]propanoic 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 "3-[3-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hy
droxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]p
ropanoic 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 "3-[3-[2-[(3S,5R)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,
2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoy
lamino]phenyl]propanoic 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 "3-[3-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hy
droxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl
]propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H37ClN2O8/c1-33(2,19-37)18-36-25-13-12-21(34)1
6-24(25)30(23-9-6-10-26(42-3)31(23)43-4)44-27(32(36)41)17-28(38)35-22-8-5-7-20
(15-22)11-14-29(39)40/h5-10,12-13,15-16,27,30,37H,11,14,17-19H2,1-4H3,(H,35,38
)(H,39,40)/t27-,30-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BCWUODOBUQIOHK-FIBWVYCGSA-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 "624.2238438"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H37ClN2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "625.1"
},
{
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)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NC3=CC=CC(=C3)CC
C(=O)O)C4=C(C(=CC=C4)OC)OC)CO"
},
{
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)(CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@H](C1=O)CC(=O)NC3=CC=
CC(=C3)CCC(=O)O)C4=C(C(=CC=C4)OC)OC)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 { 135, 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 "624.2238438"
}
},
count {
heavy-atom 44,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}