PC-Compounds ::= {
{
id {
id cid 19150
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
11,
16,
13,
17,
24,
19,
39,
18,
19,
24,
11,
13,
14,
12,
18,
31,
20,
37,
38,
12,
29,
13,
30,
15,
19,
16,
17,
32,
33,
34,
35,
20,
21,
36,
22,
23,
25,
40,
26,
41,
28,
27,
42,
27,
43,
44,
45,
46,
47
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
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 20,
above 10,
top 18,
bottom 21,
below 36,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 89101, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 101373, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 89101, 10, -4 },
{ 103214, 10, -4 },
{ 71962, 10, -4 },
{ 82044, 10, -4 },
{ 82044, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 98765, 10, -4 },
{ 63301, 10, -4 },
{ 105822, 10, -4 },
{ 115486, 10, -4 },
{ 118095, 10, -4 },
{ 122543, 10, -4 },
{ 2866, 10, -3 },
{ 127759, 10, -4 },
{ 132208, 10, -4 },
{ 134816, 10, -4 },
{ 2, 10, 0 },
{ 74145, 10, -4 },
{ 79654, 10, -4 },
{ 87484, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 9983, 10, -3 },
{ 107589, 10, -4 },
{ 97222, 10, -4 },
{ 54641, 10, -4 },
{ 113719, 10, -4 },
{ 120926, 10, -4 },
{ 129376, 10, -4 },
{ 136583, 10, -4 },
{ 140808, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -10254, 10, -4 },
{ 11873, 10, -4 },
{ 4746, 10, -4 },
{ 24746, 10, -4 },
{ -159, 10, -4 },
{ 24746, 10, -4 },
{ 19746, 10, -4 },
{ 4746, 10, -4 },
{ -12381, 10, -4 },
{ -26553, 10, -4 },
{ -5254, 10, -4 },
{ -5296, 10, -4 },
{ 4787, 10, -4 },
{ 9746, 10, -4 },
{ 4746, 10, -4 },
{ -5254, 10, -4 },
{ 9746, 10, -4 },
{ -9813, 10, -4 },
{ 19746, 10, -4 },
{ -16899, 10, -4 },
{ -1433, 10, -3 },
{ -4676, 10, -4 },
{ -21416, 10, -4 },
{ 9746, 10, -4 },
{ -2108, 10, -4 },
{ -18848, 10, -4 },
{ -9194, 10, -4 },
{ 4746, 10, -4 },
{ -13469, 10, -4 },
{ -11016, 10, -4 },
{ -18367, 10, -4 },
{ -4178, 10, -4 },
{ -1108, 10, -3 },
{ 14495, 10, -4 },
{ 14495, 10, -4 },
{ -18491, 10, -4 },
{ -30946, 10, -4 },
{ -28145, 10, -4 },
{ 30946, 10, -4 },
{ -283, 10, -4 },
{ -27401, 10, -4 },
{ 3877, 10, -4 },
{ -23241, 10, -4 },
{ -7601, 10, -4 },
{ 10115, 10, -4 },
{ 1646, 10, -4 },
{ -624, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
20,
21,
21,
22,
23,
25,
26
},
aid2 {
29,
9,
10,
22,
23,
25,
26,
27,
27
}
}
}
}
}
},
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 { 718, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 7
},
{
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 '00000371E07B38004000000000000000000000005800000000003040
00000000100000010000001E04100800000C28E5D806B20883C00608880225D258008200006000
100888818804C80A643AA0B531963000609600B8B9071888808E00000000000000000000000000
000000000000000000'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 "(6R,7R)-3-(acetoxymethyl)-7-[[(2R)-2-amino-2-phenyl-acetyl
]amino]-8-oxo-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 "2021.10.14"
},
value sval "(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-amino-1-oxo-2-pheny
lethyl]amino]-8-oxo-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 "2021.10.14"
},
value sval "(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-
2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carb
oxylic acid"
},
{
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 "(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-amino-2-phenylacety
l]amino]-8-oxo-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 "2021.10.14"
},
value sval "(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-azanyl-2-phenyl-eth
anoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic
acid"
},
{
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 "(6R,7R)-3-(acetoxymethyl)-7-[[(2R)-2-amino-2-phenyl-acetyl
]amino]-8-keto-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 "2021.10.14"
},
value sval "InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(1
7)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H
,20,23)(H,25,26)/t12-,13-,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FUBBGQLTSCSAON-PBFPGSCMSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "405.09945651"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H19N3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "405.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3
)N)SC1)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 "2021.10.14"
},
value fval { 164, 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 "405.09945651"
}
},
count {
heavy-atom 28,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}