PC-Compounds ::= {
{
id {
id cid 70447050
},
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
},
element {
s,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
13,
13,
14,
14,
14,
15,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26
},
aid2 {
10,
14,
12,
16,
17,
38,
17,
27,
46,
10,
12,
13,
11,
16,
30,
18,
36,
37,
11,
28,
12,
29,
15,
17,
15,
31,
32,
19,
18,
20,
33,
21,
34,
22,
23,
24,
35,
25,
39,
26,
40,
41,
42,
43,
27,
44,
27,
45
},
order {
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 11,
bottom 7,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 10,
bottom 12,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 9,
top 16,
bottom 20,
below 33,
parity any,
type tetrahedral
},
planar {
left 19,
ltop 15,
lbottom 34,
right 21,
rtop 35,
rbottom 24,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 80441, 10, -4 },
{ 92713, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 13582, 10, -3 },
{ 63301, 10, -4 },
{ 80441, 10, -4 },
{ 94554, 10, -4 },
{ 63301, 10, -4 },
{ 73384, 10, -4 },
{ 73384, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 90105, 10, -4 },
{ 54641, 10, -4 },
{ 97162, 10, -4 },
{ 3732, 10, -3 },
{ 106826, 10, -4 },
{ 2866, 10, -3 },
{ 109434, 10, -4 },
{ 113883, 10, -4 },
{ 2, 10, 0 },
{ 119099, 10, -4 },
{ 123547, 10, -4 },
{ 126155, 10, -4 },
{ 65484, 10, -4 },
{ 79115, 10, -4 },
{ 78824, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 101537, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 98929, 10, -4 },
{ 88562, 10, -4 },
{ 63301, 10, -4 },
{ 105059, 10, -4 },
{ 112266, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 120716, 10, -4 },
{ 127922, 10, -4 },
{ 140195, 10, -4 }
},
y {
{ -10254, 10, -4 },
{ 11873, 10, -4 },
{ -159, 10, -4 },
{ 24746, 10, -4 },
{ 24746, 10, -4 },
{ -6625, 10, -4 },
{ 4746, 10, -4 },
{ -12381, 10, -4 },
{ -26553, 10, -4 },
{ -5254, 10, -4 },
{ -5296, 10, -4 },
{ 4787, 10, -4 },
{ 9746, 10, -4 },
{ -5254, 10, -4 },
{ 4746, 10, -4 },
{ -9813, 10, -4 },
{ 19746, 10, -4 },
{ -16899, 10, -4 },
{ 9746, 10, -4 },
{ -1433, 10, -3 },
{ 4746, 10, -4 },
{ -4676, 10, -4 },
{ -21416, 10, -4 },
{ 9746, 10, -4 },
{ -2108, 10, -4 },
{ -18848, 10, -4 },
{ -9194, 10, -4 },
{ -13469, 10, -4 },
{ -2929, 10, -4 },
{ -18367, 10, -4 },
{ -4178, 10, -4 },
{ -1108, 10, -3 },
{ -21292, 10, -4 },
{ 15946, 10, -4 },
{ -1454, 10, -4 },
{ -30946, 10, -4 },
{ -28145, 10, -4 },
{ 30946, 10, -4 },
{ -283, 10, -4 },
{ -27401, 10, -4 },
{ 15115, 10, -4 },
{ 12846, 10, -4 },
{ 4376, 10, -4 },
{ 3877, 10, -4 },
{ -23241, 10, -4 },
{ -11018, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
18,
20,
20,
22,
23,
25,
26
},
aid2 {
28,
8,
9,
22,
23,
25,
26,
27,
27
}
}
}
}
}
},
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 { 699, 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 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 4
},
{
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 '00000371E07B38004000000000000000000000005800000000003040
00000000100000010000001E04100800000C2CC5D804B20E83C00208880225D258008200006020
100888818E0CC80A663AA2953394700064D611B8990798D8818E20000000000000004000000000
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 "(6S,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo
-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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 "(6S,7R)-7-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-
8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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 "(6S,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acety
l]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-
2-carboxylic 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 "(6S,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo
-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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 "(6S,7R)-7-[[2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-8-
oxidanylidene-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbox
ylic 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 "(6S,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-ket
o-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(1
0)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20
,23)(H,25,26)/b3-2+/t12?,13-,17+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WDLWHQDACQUCJR-QUUGHMLKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -14, 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 "389.10454189"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H19N3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C=C/C1=C(N2[C@H]([C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC
1)C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 158, 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 "389.10454189"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}