PC-Compounds ::= {
{
id {
id cid 70035511
},
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
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
27,
28,
28,
30,
31,
32,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
26,
17,
18,
13,
31,
20,
27,
35,
29,
60,
30,
36,
29,
31,
12,
14,
20,
12,
13,
15,
16,
37,
38,
39,
40,
19,
23,
42,
43,
44,
45,
46,
47,
19,
21,
41,
20,
22,
48,
24,
27,
28,
29,
49,
50,
25,
51,
26,
52,
26,
53,
30,
32,
54,
33,
34,
33,
55,
56,
57,
58,
59,
61,
62,
63,
64,
65,
66
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 2,
top 21,
bottom 19,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 22,
bottom 20,
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
},
conformers {
{
x {
{ 96647, 10, -4 },
{ 52439, 10, -4 },
{ 6532, 10, -3 },
{ 4313, 10, -3 },
{ 813, 10, -2 },
{ 231, 10, -2 },
{ 8575, 10, -3 },
{ 381, 10, -2 },
{ 52623, 10, -4 },
{ 62188, 10, -4 },
{ 61466, 10, -4 },
{ 64413, 10, -4 },
{ 58518, 10, -4 },
{ 70006, 10, -4 },
{ 71022, 10, -4 },
{ 5191, 10, -3 },
{ 62188, 10, -4 },
{ 481, 10, -2 },
{ 70006, 10, -4 },
{ 52439, 10, -4 },
{ 64413, 10, -4 },
{ 381, 10, -2 },
{ 78946, 10, -4 },
{ 78946, 10, -4 },
{ 88006, 10, -4 },
{ 88006, 10, -4 },
{ 73969, 10, -4 },
{ 57083, 10, -4 },
{ 331, 10, -2 },
{ 76194, 10, -4 },
{ 62373, 10, -4 },
{ 59308, 10, -4 },
{ 68864, 10, -4 },
{ 69175, 10, -4 },
{ 90855, 10, -4 },
{ 87975, 10, -4 },
{ 69356, 10, -4 },
{ 58218, 10, -4 },
{ 53001, 10, -4 },
{ 54775, 10, -4 },
{ 56178, 10, -4 },
{ 69195, 10, -4 },
{ 76947, 10, -4 },
{ 72849, 10, -4 },
{ 53738, 10, -4 },
{ 45986, 10, -4 },
{ 50083, 10, -4 },
{ 44801, 10, -4 },
{ 32274, 10, -4 },
{ 39177, 10, -4 },
{ 78874, 10, -4 },
{ 78874, 10, -4 },
{ 93364, 10, -4 },
{ 51158, 10, -4 },
{ 54763, 10, -4 },
{ 70243, 10, -4 },
{ 6463, 10, -3 },
{ 73392, 10, -4 },
{ 7372, 10, -3 },
{ 2, 10, 0 },
{ 92683, 10, -4 },
{ 9678, 10, -3 },
{ 89028, 10, -4 },
{ 9402, 10, -3 },
{ 89355, 10, -4 },
{ 81931, 10, -4 }
},
y {
{ 19209, 10, -4 },
{ 17977, 10, -4 },
{ -38459, 10, -4 },
{ -3696, 10, -4 },
{ 26097, 10, -4 },
{ 17628, 10, -4 },
{ 45596, 10, -4 },
{ 26288, 10, -4 },
{ -5024, 10, -3 },
{ -2268, 10, -4 },
{ -21573, 10, -4 },
{ -12017, 10, -4 },
{ -31128, 10, -4 },
{ 3967, 10, -4 },
{ -2452, 10, -3 },
{ -18625, 10, -4 },
{ 20202, 10, -4 },
{ 8967, 10, -4 },
{ 13967, 10, -4 },
{ -42, 10, -4 },
{ 29951, 10, -4 },
{ 8967, 10, -4 },
{ -1379, 10, -4 },
{ 19314, 10, -4 },
{ 3759, 10, -4 },
{ 14175, 10, -4 },
{ 32899, 10, -4 },
{ 36753, 10, -4 },
{ 17628, 10, -4 },
{ 42648, 10, -4 },
{ -48015, 10, -4 },
{ 46502, 10, -4 },
{ 4945, 10, -3 },
{ -55345, 10, -4 },
{ 29045, 10, -4 },
{ 55345, 10, -4 },
{ -1576, 10, -3 },
{ -11785, 10, -4 },
{ -283, 10, -2 },
{ -36071, 10, -4 },
{ 26213, 10, -4 },
{ -30444, 10, -4 },
{ -26347, 10, -4 },
{ -18595, 10, -4 },
{ -12701, 10, -4 },
{ -16798, 10, -4 },
{ -2455, 10, -3 },
{ 14217, 10, -4 },
{ 6847, 10, -4 },
{ 2861, 10, -4 },
{ -7579, 10, -4 },
{ 25513, 10, -4 },
{ 638, 10, -4 },
{ 34926, 10, -4 },
{ 5072, 10, -3 },
{ 55494, 10, -4 },
{ -59562, 10, -4 },
{ -5989, 10, -3 },
{ -51128, 10, -4 },
{ 22997, 10, -4 },
{ 2312, 10, -3 },
{ 30872, 10, -4 },
{ 34969, 10, -4 },
{ 53966, 10, -4 },
{ 6139, 10, -3 },
{ 56725, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
17,
18,
19,
21,
21,
23,
24,
25,
27,
28,
30,
32
},
aid2 {
19,
23,
41,
22,
24,
27,
28,
25,
26,
26,
30,
32,
33,
33
}
}
}
}
}
},
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 { 792, 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 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 10
},
{
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 '00000371E07A3C000400000000000000000000000000000000003060
00000580000000014000001E02000800000E1EE1982632CE83000600880225D258028208002127
000888014EEE880F2736C5B39F87702A67E611DAE807F7D0F30E00004120000A40000000824000
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 "2-[(3S,5R)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2
,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic 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 "2-[(3S,5R)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(
2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic 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 "2-[(3S,5R)-1-(3-acetyloxy-2,2-dimethylpropyl
)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]aceti
c 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 "2-[(3S,5R)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(
2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic 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 "2-[(3S,5R)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl
-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoic 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 "2-[(3S,5R)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2
,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetic 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/C26H30ClNO8/c1-15(29)35-14-26(2,3)13-28-19-10-9-1
6(27)11-18(19)23(36-21(25(28)32)12-22(30)31)17-7-6-8-20(33-4)24(17)34-5/h6-11,
21,23H,12-14H2,1-5H3,(H,30,31)/t21-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XDYXHEVDYHBTIF-GMAHTHKFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "519.1659946"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H30ClNO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "520.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)O)C3=C(
C(=CC=C3)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@H](C1=O)CC(=
O)O)C3=C(C(=CC=C3)OC)OC"
},
{
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 { 112, 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 "519.1659946"
}
},
count {
heavy-atom 36,
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
}
}
}