PC-Compounds ::= {
{
id {
id cid 70604828
},
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
},
element {
s,
na,
o,
o,
o,
o,
o,
n,
n,
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
},
charge {
{
aid 2,
value 1
},
{
aid 5,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
15,
15,
15,
16,
16,
16,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
10,
13,
5,
11,
19,
14,
17,
17,
18,
10,
12,
14,
11,
18,
35,
11,
27,
14,
13,
17,
28,
15,
16,
29,
30,
31,
32,
33,
34,
20,
36,
37,
38,
21,
39,
40,
22,
23,
24,
41,
25,
42,
26,
43,
26,
44,
45
},
order {
single,
single,
ionic,
single,
single,
double,
single,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 8,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 9,
bottom 10,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 17,
bottom 13,
below 28,
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
},
conformers {
{
x {
{ 8454, 10, -3 },
{ 84029, 10, -4 },
{ 64967, 10, -4 },
{ 5789, 10, -3 },
{ 80939, 10, -4 },
{ 97412, 10, -4 },
{ 54982, 10, -4 },
{ 75029, 10, -4 },
{ 54946, 10, -4 },
{ 75029, 10, -4 },
{ 64946, 10, -4 },
{ 8454, 10, -3 },
{ 90418, 10, -4 },
{ 64946, 10, -4 },
{ 98508, 10, -4 },
{ 98508, 10, -4 },
{ 8763, 10, -3 },
{ 49964, 10, -4 },
{ 73638, 10, -4 },
{ 39964, 10, -4 },
{ 34982, 10, -4 },
{ 24982, 10, -4 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 35018, 10, -4 },
{ 25018, 10, -4 },
{ 73717, 10, -4 },
{ 80156, 10, -4 },
{ 102152, 10, -4 },
{ 103524, 10, -4 },
{ 94864, 10, -4 },
{ 94864, 10, -4 },
{ 103524, 10, -4 },
{ 102152, 10, -4 },
{ 51836, 10, -4 },
{ 76726, 10, -4 },
{ 79013, 10, -4 },
{ 70549, 10, -4 },
{ 34134, 10, -4 },
{ 41028, 10, -4 },
{ 21871, 10, -4 },
{ 462, 10, -2 },
{ 138, 10, -2 },
{ 38129, 10, -4 },
{ 21929, 10, -4 }
},
y {
{ 5479, 10, -4 },
{ -37154, 10, -4 },
{ 1243, 10, -3 },
{ -14738, 10, -4 },
{ -27643, 10, -4 },
{ -22291, 10, -4 },
{ 19772, 10, -4 },
{ -7611, 10, -4 },
{ 2451, 10, -4 },
{ 2389, 10, -4 },
{ 2431, 10, -4 },
{ -10701, 10, -4 },
{ -2611, 10, -4 },
{ -7652, 10, -4 },
{ 3267, 10, -4 },
{ -8489, 10, -4 },
{ -20212, 10, -4 },
{ 11122, 10, -4 },
{ 17413, 10, -4 },
{ 11142, 10, -4 },
{ 19813, 10, -4 },
{ 19833, 10, -4 },
{ 28463, 10, -4 },
{ 28504, 10, -4 },
{ 37133, 10, -4 },
{ 37154, 10, -4 },
{ 10787, 10, -4 },
{ -15085, 10, -4 },
{ -1749, 10, -4 },
{ 6911, 10, -4 },
{ 8283, 10, -4 },
{ -13505, 10, -4 },
{ -12133, 10, -4 },
{ -3473, 10, -4 },
{ -2912, 10, -4 },
{ 12037, 10, -4 },
{ 20502, 10, -4 },
{ 22788, 10, -4 },
{ 9034, 10, -4 },
{ 5034, 10, -4 },
{ 1447, 10, -3 },
{ 2845, 10, -3 },
{ 28516, 10, -4 },
{ 42496, 10, -4 },
{ 42529, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
21,
21,
22,
23,
24,
25
},
aid2 {
27,
9,
17,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 596, 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 6
},
{
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 5
},
{
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 '00000371E07B38204000000000000000000000005801600000003000
00000580000000010000001E04100000000C2CC5D806B20883C00408880221D218020200006000
10088801C800890A603AA09535952000249600B888071888808E00000000000000000000000000
000000000000000000'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 "sodium;(2S,5R)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenylac
etyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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 "sodium;(2S,5R)-6-methoxy-3,3-dimethyl-7-oxo-6-[(1-oxo-2-ph
enylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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 "sodium;(2S,5R)-6-methoxy-3,3-dimethyl-7-oxo-
6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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 "sodium;(2S,5R)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenylac
etyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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 "sodium;(2S,5R)-6-methoxy-3,3-dimethyl-7-oxidanylidene-6-(2
-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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 "sodium;(2S,5R)-7-keto-6-methoxy-3,3-dimethyl-6-[(2-phenyla
cetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H20N2O5S.Na/c1-16(2)12(13(21)22)19-14(23)17(24
-3,15(19)25-16)18-11(20)9-10-7-5-4-6-8-10;/h4-8,12,15H,9H2,1-3H3,(H,18,20)(H,2
1,22);/q;+1/p-1/t12-,15+,17?;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ILGFBVARPUOXQO-NNJKYZOVSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "386.09123717"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H19N2NaO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "386.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C(N2C(S1)C(C2=O)(NC(=O)CC3=CC=CC=C3)OC)C(=O)[O-])C.[Na
+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1([C@@H](N2[C@H](S1)C(C2=O)(NC(=O)CC3=CC=CC=C3)OC)C(=O)[
O-])C.[Na+]"
},
{
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 { 124, 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 "386.09123717"
}
},
count {
heavy-atom 26,
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 2,
tautomers -1
}
}
}