PC-Compounds ::= {
{
id {
id cid 70036666
},
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
},
element {
cl,
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,
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,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
26,
27,
27,
29,
30,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
25,
13,
14,
15,
51,
19,
26,
32,
29,
33,
28,
55,
28,
11,
12,
19,
11,
15,
17,
18,
34,
35,
16,
22,
16,
20,
36,
19,
21,
37,
38,
39,
23,
40,
41,
42,
43,
44,
45,
26,
27,
28,
46,
47,
24,
48,
25,
49,
25,
50,
29,
30,
52,
31,
31,
53,
54,
56,
57,
58,
59,
60,
61
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 2,
top 20,
bottom 16,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 21,
bottom 19,
below 37,
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
},
conformers {
{
x {
{ 96647, 10, -4 },
{ 52439, 10, -4 },
{ 6532, 10, -3 },
{ 4313, 10, -3 },
{ 813, 10, -2 },
{ 8575, 10, -3 },
{ 231, 10, -2 },
{ 381, 10, -2 },
{ 62188, 10, -4 },
{ 61466, 10, -4 },
{ 64413, 10, -4 },
{ 70006, 10, -4 },
{ 62188, 10, -4 },
{ 481, 10, -2 },
{ 58518, 10, -4 },
{ 70006, 10, -4 },
{ 71022, 10, -4 },
{ 5191, 10, -3 },
{ 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 },
{ 59308, 10, -4 },
{ 68864, 10, -4 },
{ 90855, 10, -4 },
{ 87975, 10, -4 },
{ 69356, 10, -4 },
{ 58218, 10, -4 },
{ 56178, 10, -4 },
{ 44801, 10, -4 },
{ 53001, 10, -4 },
{ 54775, 10, -4 },
{ 69195, 10, -4 },
{ 76947, 10, -4 },
{ 72849, 10, -4 },
{ 53738, 10, -4 },
{ 45986, 10, -4 },
{ 50083, 10, -4 },
{ 32274, 10, -4 },
{ 39177, 10, -4 },
{ 78874, 10, -4 },
{ 78874, 10, -4 },
{ 93364, 10, -4 },
{ 63493, 10, -4 },
{ 51158, 10, -4 },
{ 54763, 10, -4 },
{ 70243, 10, -4 },
{ 2, 10, 0 },
{ 92683, 10, -4 },
{ 9678, 10, -3 },
{ 89028, 10, -4 },
{ 9402, 10, -3 },
{ 89355, 10, -4 },
{ 81931, 10, -4 }
},
y {
{ 13728, 10, -4 },
{ 12496, 10, -4 },
{ -4394, 10, -3 },
{ -9177, 10, -4 },
{ 20616, 10, -4 },
{ 40115, 10, -4 },
{ 12147, 10, -4 },
{ 20807, 10, -4 },
{ -7748, 10, -4 },
{ -27054, 10, -4 },
{ -17498, 10, -4 },
{ -1514, 10, -4 },
{ 14721, 10, -4 },
{ 3486, 10, -4 },
{ -36609, 10, -4 },
{ 8486, 10, -4 },
{ -30001, 10, -4 },
{ -24106, 10, -4 },
{ -5523, 10, -4 },
{ 24471, 10, -4 },
{ 3486, 10, -4 },
{ -686, 10, -3 },
{ 13833, 10, -4 },
{ -1722, 10, -4 },
{ 8695, 10, -4 },
{ 27418, 10, -4 },
{ 31272, 10, -4 },
{ 12147, 10, -4 },
{ 37167, 10, -4 },
{ 41022, 10, -4 },
{ 43969, 10, -4 },
{ 23564, 10, -4 },
{ 49864, 10, -4 },
{ -21241, 10, -4 },
{ -17266, 10, -4 },
{ 20732, 10, -4 },
{ 8736, 10, -4 },
{ -33781, 10, -4 },
{ -41552, 10, -4 },
{ -35925, 10, -4 },
{ -31828, 10, -4 },
{ -24076, 10, -4 },
{ -18181, 10, -4 },
{ -22278, 10, -4 },
{ -3003, 10, -3 },
{ 1366, 10, -4 },
{ -2619, 10, -4 },
{ -1306, 10, -3 },
{ 20033, 10, -4 },
{ -4842, 10, -4 },
{ -49864, 10, -4 },
{ 29445, 10, -4 },
{ 45239, 10, -4 },
{ 50014, 10, -4 },
{ 17516, 10, -4 },
{ 17639, 10, -4 },
{ 25391, 10, -4 },
{ 29489, 10, -4 },
{ 48485, 10, -4 },
{ 55909, 10, -4 },
{ 51244, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
14,
16,
20,
20,
22,
23,
24,
26,
27,
29,
30
},
aid2 {
16,
22,
36,
21,
23,
26,
27,
24,
25,
25,
29,
30,
31,
31
}
}
}
}
}
},
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 { 69, 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 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 2
},
{
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 8
},
{
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 '00000371E07A38000400000000000000000000000000000000003060
00000580000000014000001E02000800000E1EE1982632CE83000600880225D258028208002127
000888014EEE880F3736C5B39F87702A67E611DAE807F7D0F30E00004120000A40000000824000
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)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2
,2-dimethyl-propyl)-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)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2
,2-dimethylpropyl)-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)-7-chloro-5-(2,3-dimethoxyphenyl)-
1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic
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)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2
,2-dimethylpropyl)-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)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dime
thyl-3-oxidanyl-propyl)-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)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2
,2-dimethyl-propyl)-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/C24H28ClNO7/c1-24(2,13-27)12-26-17-9-8-14(25)10-1
6(17)21(33-19(23(26)30)11-20(28)29)15-6-5-7-18(31-3)22(15)32-4/h5-10,19,21,27H
,11-13H2,1-4H3,(H,28,29)/t19-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JIGKRELXCKTDLL-FPOVZHCZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.1554299"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H28ClNO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.9"
},
{
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)O)C3=C(C(=CC=C3)
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)O)C3=C(
C(=CC=C3)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 { 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 "477.1554299"
}
},
count {
heavy-atom 33,
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
}
}
}