PC-Compounds ::= {
{
id {
id cid 11343137
},
atoms {
aid {
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2,
3,
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5,
6,
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84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98
},
element {
cl,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
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c,
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c,
c,
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h,
h,
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h,
h,
h,
h,
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h,
h,
h,
h,
h,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
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1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
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17,
17,
18,
18,
18,
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19,
20,
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21,
21,
22,
22,
22,
23,
23,
23,
24,
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24,
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26,
29,
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32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
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36,
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37,
38,
39,
39,
39,
40,
41,
41,
42,
42,
43,
43,
43,
44,
45,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
50
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aid2 {
38,
49,
98,
16,
17,
19,
29,
20,
28,
25,
67,
26,
36,
27,
28,
29,
40,
45,
50,
25,
28,
66,
27,
32,
33,
30,
39,
40,
17,
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21,
18,
51,
20,
22,
52,
24,
53,
23,
54,
55,
56,
57,
58,
59,
60,
25,
61,
62,
27,
63,
64,
26,
31,
65,
30,
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68,
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38,
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41,
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45,
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48,
46,
87,
49,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97
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order {
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
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,
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single,
single,
single,
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single,
single,
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single,
single,
single,
single,
single,
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single,
single,
single,
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single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 3,
top 19,
bottom 17,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 18,
bottom 16,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 17,
top 20,
bottom 22,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 24,
bottom 16,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 23,
bottom 18,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 13,
bottom 23,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 7,
top 25,
bottom 31,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 15,
top 34,
bottom 29,
below 68,
parity counterclockwise,
type tetrahedral
},
planar {
left 31,
ltop 26,
lbottom 69,
right 35,
rtop 76,
rbottom 41,
parity opposite,
type planar
},
planar {
left 41,
ltop 35,
lbottom 84,
right 44,
rtop 48,
rbottom 43,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
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4,
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84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98
},
conformers {
{
x {
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{ -63613, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
18,
19,
20,
25,
26,
30,
32,
32,
37,
38,
42,
45
},
aid2 {
21,
51,
22,
4,
54,
6,
7,
15,
37,
38,
42,
45,
46,
46
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 134, 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 "2021.10.14"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371F07F3C004400000000000000000012000000000000003C40
00000000000000010000001E06100800000D7EE5D826B2CE83C00604880225D258008208002126
400888018E6F890F2637C5B3BBCF702867F619DBE807FAFCFFCE04000142000008100800028400
001020000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,
20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[1
9.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]
(2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[(3-mercapto-1-oxopropyl)-methylamino]propanoic
acid
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,
16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]h
exacosa-10,12,14(26),16,18-pentaen-6-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1S,2R,3S,5S,6S,16E
,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,
5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,
14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]
(2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,
20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[1
9.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]
(2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloranyl-12,20-dimet
hoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-
diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]
(2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-[3-mercaptopropanoyl(methyl)amino]propionic acid
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-8,23-diketo-12,20-dime
thoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]
hexacosa-10,12,14(26),16,18-pentaen-6-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(
47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(4
1)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12
-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ANZJBCHSOXCCRQ-FKUXLPTCSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "737.2748936"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H48ClN3O10S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "738.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C
)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)C
l)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\C)OC)(NC(=O)O2
)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 158, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "737.2748936"
}
},
count {
heavy-atom 50,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}