PC-Compounds ::= {
{
id {
id cid 69684128
},
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
},
element {
s,
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
15,
15,
15,
16,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27
},
aid2 {
11,
15,
13,
17,
18,
39,
18,
28,
47,
48,
49,
11,
13,
14,
12,
17,
31,
19,
37,
38,
12,
29,
13,
30,
16,
18,
16,
32,
33,
20,
19,
21,
34,
22,
35,
23,
24,
25,
36,
26,
40,
27,
41,
42,
43,
44,
28,
45,
28,
46
},
order {
single,
single,
double,
double,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 8,
bottom 12,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 11,
bottom 13,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 10,
top 17,
bottom 21,
below 34,
parity any,
type tetrahedral
},
planar {
left 20,
ltop 16,
lbottom 35,
right 22,
rtop 25,
rbottom 36,
parity same,
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,
47,
48,
49
},
conformers {
{
x {
{ 32181, 10, -4 },
{ 5798, 10, -3 },
{ 70253, 10, -4 },
{ 40841, 10, -4 },
{ 23521, 10, -4 },
{ 11336, 10, -3 },
{ 58867, 10, -4 },
{ 40841, 10, -4 },
{ 5798, 10, -3 },
{ 72093, 10, -4 },
{ 40841, 10, -4 },
{ 50924, 10, -4 },
{ 50924, 10, -4 },
{ 32181, 10, -4 },
{ 23521, 10, -4 },
{ 23521, 10, -4 },
{ 67645, 10, -4 },
{ 32181, 10, -4 },
{ 74701, 10, -4 },
{ 1486, 10, -3 },
{ 84366, 10, -4 },
{ 62, 10, -2 },
{ 86974, 10, -4 },
{ 91422, 10, -4 },
{ 62, 10, -2 },
{ 96639, 10, -4 },
{ 101087, 10, -4 },
{ 103695, 10, -4 },
{ 43024, 10, -4 },
{ 48534, 10, -4 },
{ 56363, 10, -4 },
{ 17415, 10, -4 },
{ 214, 10, -2 },
{ 68709, 10, -4 },
{ 1486, 10, -3 },
{ 831, 10, -4 },
{ 76468, 10, -4 },
{ 66101, 10, -4 },
{ 40841, 10, -4 },
{ 82599, 10, -4 },
{ 89805, 10, -4 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 124, 10, -2 },
{ 98256, 10, -4 },
{ 105462, 10, -4 },
{ 117735, 10, -4 },
{ 64237, 10, -4 },
{ 53498, 10, -4 }
},
y {
{ 20691, 10, -4 },
{ 42818, 10, -4 },
{ 30786, 10, -4 },
{ 55691, 10, -4 },
{ 55691, 10, -4 },
{ 2432, 10, -3 },
{ 81908, 10, -4 },
{ 35691, 10, -4 },
{ 18564, 10, -4 },
{ 4393, 10, -4 },
{ 25691, 10, -4 },
{ 2565, 10, -3 },
{ 35733, 10, -4 },
{ 40691, 10, -4 },
{ 25691, 10, -4 },
{ 35691, 10, -4 },
{ 21133, 10, -4 },
{ 50691, 10, -4 },
{ 14047, 10, -4 },
{ 40691, 10, -4 },
{ 16615, 10, -4 },
{ 35691, 10, -4 },
{ 26269, 10, -4 },
{ 953, 10, -3 },
{ 25691, 10, -4 },
{ 28838, 10, -4 },
{ 12098, 10, -4 },
{ 21752, 10, -4 },
{ 17476, 10, -4 },
{ 19929, 10, -4 },
{ 12579, 10, -4 },
{ 26768, 10, -4 },
{ 19865, 10, -4 },
{ 12455, 10, -4 },
{ 46891, 10, -4 },
{ 38791, 10, -4 },
{ 0, 10, 0 },
{ 2801, 10, -4 },
{ 61891, 10, -4 },
{ 30662, 10, -4 },
{ 3544, 10, -4 },
{ 25691, 10, -4 },
{ 19491, 10, -4 },
{ 25691, 10, -4 },
{ 34823, 10, -4 },
{ 7705, 10, -4 },
{ 19927, 10, -4 },
{ 85008, 10, -4 },
{ 85008, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
19,
21,
21,
23,
24,
26,
27
},
aid2 {
29,
9,
10,
23,
24,
26,
27,
28,
28
}
}
}
}
}
},
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 8
},
{
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 5
},
{
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 "(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo
-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic
acid;hydrate"
},
{
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 "(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-
8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic
acid;hydrate"
},
{
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 "(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acety
l]amino]-8-oxo-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-
2-carboxylic acid;hydrate"
},
{
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 "(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo
-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic
acid;hydrate"
},
{
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 "(6R,7R)-7-[[2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-8-
oxidanylidene-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbox
ylic acid;hydrate"
},
{
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 "(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-ket
o-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic
acid;hydrate"
},
{
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.H2O/c1-2-3-10-8-27-17-13(16(24)21(17)
14(10)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);1H2/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 "ALYUMNAHLSSTOU-DDKRIPSCSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.11510657"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H21N3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.4"
},
{
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.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)S
C1)C(=O)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 { 159, 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 "407.11510657"
}
},
count {
heavy-atom 28,
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 2,
tautomers -1
}
}
}