PC-Compounds ::= {
{
id {
id cid 70035105
},
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
},
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,
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,
4,
5,
6,
6,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
30,
30,
31,
33,
33,
34,
35,
35,
36,
37,
37,
37,
38,
38,
38
},
aid2 {
32,
12,
17,
16,
21,
62,
24,
31,
37,
29,
65,
29,
34,
38,
15,
16,
18,
14,
53,
54,
14,
16,
39,
15,
21,
22,
23,
20,
24,
40,
41,
19,
25,
42,
19,
26,
27,
29,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
28,
31,
33,
30,
55,
32,
56,
57,
58,
59,
32,
60,
34,
35,
61,
36,
36,
63,
64,
66,
67,
68,
69,
70,
71
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 2,
top 16,
bottom 14,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 12,
bottom 20,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 19,
bottom 25,
below 42,
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
},
conformers {
{
x {
{ 95868, 10, -4 },
{ 51659, 10, -4 },
{ 45424, 10, -4 },
{ 72468, 10, -4 },
{ 45981, 10, -4 },
{ 8052, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 8497, 10, -3 },
{ 61409, 10, -4 },
{ 2732, 10, -3 },
{ 4732, 10, -3 },
{ 60686, 10, -4 },
{ 3732, 10, -3 },
{ 63634, 10, -4 },
{ 51659, 10, -4 },
{ 61409, 10, -4 },
{ 69227, 10, -4 },
{ 69227, 10, -4 },
{ 3732, 10, -3 },
{ 70243, 10, -4 },
{ 57739, 10, -4 },
{ 51131, 10, -4 },
{ 3732, 10, -3 },
{ 63634, 10, -4 },
{ 78166, 10, -4 },
{ 78166, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 87227, 10, -4 },
{ 7319, 10, -3 },
{ 87227, 10, -4 },
{ 56303, 10, -4 },
{ 75415, 10, -4 },
{ 58528, 10, -4 },
{ 68084, 10, -4 },
{ 90076, 10, -4 },
{ 87196, 10, -4 },
{ 42798, 10, -4 },
{ 68576, 10, -4 },
{ 57438, 10, -4 },
{ 55398, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 76435, 10, -4 },
{ 71014, 10, -4 },
{ 51814, 10, -4 },
{ 55911, 10, -4 },
{ 63663, 10, -4 },
{ 52958, 10, -4 },
{ 45206, 10, -4 },
{ 49303, 10, -4 },
{ 2422, 10, -3 },
{ 2422, 10, -3 },
{ 78095, 10, -4 },
{ 78095, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 92584, 10, -4 },
{ 50379, 10, -4 },
{ 78392, 10, -4 },
{ 53984, 10, -4 },
{ 69464, 10, -4 },
{ 23291, 10, -4 },
{ 91903, 10, -4 },
{ 96, 10, -1 },
{ 88248, 10, -4 },
{ 9324, 10, -3 },
{ 88575, 10, -4 },
{ 81151, 10, -4 }
},
y {
{ 9585, 10, -4 },
{ 8353, 10, -4 },
{ -17485, 10, -4 },
{ -43893, 10, -4 },
{ 14343, 10, -4 },
{ 16473, 10, -4 },
{ -25657, 10, -4 },
{ -10657, 10, -4 },
{ 35972, 10, -4 },
{ -11892, 10, -4 },
{ -657, 10, -4 },
{ -657, 10, -4 },
{ -31197, 10, -4 },
{ -657, 10, -4 },
{ -21641, 10, -4 },
{ -9666, 10, -4 },
{ 10578, 10, -4 },
{ -5657, 10, -4 },
{ 4343, 10, -4 },
{ -10657, 10, -4 },
{ -34144, 10, -4 },
{ -40752, 10, -4 },
{ -28249, 10, -4 },
{ 9343, 10, -4 },
{ 20327, 10, -4 },
{ -11003, 10, -4 },
{ 969, 10, -3 },
{ 14343, 10, -4 },
{ -15657, 10, -4 },
{ -5865, 10, -4 },
{ 23275, 10, -4 },
{ 4551, 10, -4 },
{ 27129, 10, -4 },
{ 33024, 10, -4 },
{ 36878, 10, -4 },
{ 39826, 10, -4 },
{ 19421, 10, -4 },
{ 45721, 10, -4 },
{ 654, 10, -3 },
{ -25385, 10, -4 },
{ -21409, 10, -4 },
{ 16588, 10, -4 },
{ -16483, 10, -4 },
{ -958, 10, -3 },
{ -33835, 10, -4 },
{ -27992, 10, -4 },
{ -38925, 10, -4 },
{ -46677, 10, -4 },
{ -4258, 10, -3 },
{ -22325, 10, -4 },
{ -26422, 10, -4 },
{ -34174, 10, -4 },
{ 4713, 10, -4 },
{ -6026, 10, -4 },
{ -17203, 10, -4 },
{ 15889, 10, -4 },
{ 19712, 10, -4 },
{ 17443, 10, -4 },
{ 8974, 10, -4 },
{ -8986, 10, -4 },
{ 25302, 10, -4 },
{ -45721, 10, -4 },
{ 41095, 10, -4 },
{ 4587, 10, -3 },
{ -28757, 10, -4 },
{ 13496, 10, -4 },
{ 21248, 10, -4 },
{ 25345, 10, -4 },
{ 44341, 10, -4 },
{ 51766, 10, -4 },
{ 47101, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
14,
17,
18,
18,
19,
25,
25,
26,
27,
30,
31,
33,
34,
35
},
aid2 {
39,
11,
42,
19,
26,
27,
31,
33,
30,
32,
32,
34,
35,
36,
36
}
}
}
}
}
},
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 { 872, 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 9
},
{
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 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 '00000371F07B3C000400000000000000000000000000000000003060
00000580000000014000001E02100800000E9EE1982632CE834006008802A5D258028208002127
00088801CEEE880F373EC5F39F87702A67F611DAE807DFD7F30E00004120000A40000000824000
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-amino-3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-h
ydroxy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-4-oxo-pentanoic
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-amino-3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-h
ydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-4-oxopentanoic 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-amino-3-[(3R,5S)-7-chloro-5-(2,3-dimethoxy
phenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl
]-4-oxopentanoic 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-amino-3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-h
ydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-4-oxopentanoic 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-azanyl-3-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-
(2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]-4-o
xidanylidene-pentanoic 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-amino-3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-h
ydroxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]-4-keto-valeric
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/C27H33ClN2O8/c1-15(32)27(29,12-21(33)34)24-25(35)
30(13-26(2,3)14-31)19-10-9-16(28)11-18(19)22(38-24)17-7-6-8-20(36-4)23(17)37-5
/h6-11,22,24,31H,12-14,29H2,1-5H3,(H,33,34)/t22-,24+,27?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GICBMBDXEIBHOH-TUWWEXQZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -0, 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 "548.1925437"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H33ClN2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "549.0"
},
{
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)C(CC(=O)O)(C1C(=O)N(C2=C(C=C(C=C2)Cl)C(O1)C3=C(C(=CC
=C3)OC)OC)CC(C)(C)CO)N"
},
{
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)C(CC(=O)O)([C@@H]1C(=O)N(C2=C(C=C(C=C2)Cl)[C@H](O1)C
3=C(C(=CC=C3)OC)OC)CC(C)(C)CO)N"
},
{
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 { 149, 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 "548.1925437"
}
},
count {
heavy-atom 38,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}