PC-Compounds ::= {
{
id {
id cid 68718
},
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,
s,
o,
o,
o,
o,
o,
o,
n,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
4,
5,
5,
6,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
17,
17,
17,
18,
19,
20,
20,
20,
21,
21,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
29,
29,
29
},
aid2 {
13,
17,
7,
8,
12,
29,
15,
19,
22,
43,
22,
13,
15,
16,
14,
19,
32,
21,
39,
40,
26,
46,
14,
30,
15,
31,
18,
22,
18,
33,
34,
20,
21,
36,
37,
38,
23,
35,
24,
25,
26,
41,
27,
42,
28,
28,
44,
45,
47,
48,
49
},
order {
single,
single,
double,
double,
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 9,
bottom 14,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 13,
bottom 15,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 11,
top 19,
bottom 23,
below 35,
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,
48,
49
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 122948, 10, -4 },
{ 6312, 10, -3 },
{ 75393, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 125516, 10, -4 },
{ 12038, 10, -3 },
{ 45981, 10, -4 },
{ 6312, 10, -3 },
{ 77233, 10, -4 },
{ 113283, 10, -4 },
{ 45981, 10, -4 },
{ 56064, 10, -4 },
{ 56064, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 72785, 10, -4 },
{ 2, 10, 0 },
{ 79841, 10, -4 },
{ 3732, 10, -3 },
{ 89506, 10, -4 },
{ 96562, 10, -4 },
{ 92114, 10, -4 },
{ 106227, 10, -4 },
{ 101778, 10, -4 },
{ 108835, 10, -4 },
{ 132612, 10, -4 },
{ 48164, 10, -4 },
{ 53673, 10, -4 },
{ 61503, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 73849, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 81608, 10, -4 },
{ 71241, 10, -4 },
{ 94945, 10, -4 },
{ 87739, 10, -4 },
{ 2866, 10, -3 },
{ 103395, 10, -4 },
{ 114827, 10, -4 },
{ 111666, 10, -4 },
{ 134205, 10, -4 },
{ 138604, 10, -4 },
{ 13102, 10, -3 }
},
y {
{ -9212, 10, -4 },
{ -22323, 10, -4 },
{ 12914, 10, -4 },
{ 883, 10, -4 },
{ 25788, 10, -4 },
{ 25788, 10, -4 },
{ -31988, 10, -4 },
{ -12658, 10, -4 },
{ 5788, 10, -4 },
{ -1134, 10, -3 },
{ -25511, 10, -4 },
{ -24891, 10, -4 },
{ -4212, 10, -4 },
{ -4254, 10, -4 },
{ 5829, 10, -4 },
{ 10788, 10, -4 },
{ -4212, 10, -4 },
{ 5788, 10, -4 },
{ -8771, 10, -4 },
{ 10788, 10, -4 },
{ -15857, 10, -4 },
{ 20788, 10, -4 },
{ -13288, 10, -4 },
{ -20374, 10, -4 },
{ -3635, 10, -4 },
{ -17806, 10, -4 },
{ -1066, 10, -4 },
{ -8152, 10, -4 },
{ -19755, 10, -4 },
{ -12427, 10, -4 },
{ -9975, 10, -4 },
{ -17325, 10, -4 },
{ -3136, 10, -4 },
{ -10039, 10, -4 },
{ -17449, 10, -4 },
{ 16157, 10, -4 },
{ 13888, 10, -4 },
{ 5418, 10, -4 },
{ -29904, 10, -4 },
{ -27103, 10, -4 },
{ -26359, 10, -4 },
{ 759, 10, -4 },
{ 31988, 10, -4 },
{ 4919, 10, -4 },
{ -6559, 10, -4 },
{ -30877, 10, -4 },
{ -25747, 10, -4 },
{ -18162, 10, -4 },
{ -13763, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
21,
23,
23,
24,
25,
26,
27
},
aid2 {
30,
10,
11,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 853, 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 9
},
{
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 4
},
{
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 6
},
{
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 '00000371E07BB8006000000000000000000000005800000000003040
00000000100000010000001E04104800000C28C5D804B2C883C0020A880225D258708200006002
100888818864C80A643AA095B1943000609600B8D9071889809E00000040000000000000008000
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)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]a
cetyl]amino]-3-methyl-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)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]-
1-oxoethyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxy
lic 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)-7-[[(2R)-2-amino-2-[3-(methan
esulfonamido)phenyl]acetyl]amino]-3-methyl-8-oxo-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 "2021.10.14"
},
value sval "(6R,7R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]a
cetyl]amino]-3-methyl-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)-7-[[(2R)-2-azanyl-2-[3-(methylsulfonylamino)phenyl
]ethanoyl]amino]-3-methyl-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)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]a
cetyl]amino]-8-keto-3-methyl-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/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(
24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2
H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OFKRKCHCYWQZLY-XHBSWPGZSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -4, 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 "440.08242672"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H20N4O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "440.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC(=CC=C3)NS(=O)(=O)C)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 "CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC(=CC=C3)NS(=O
)(=O)C)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 { 193, 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 "440.08242672"
}
},
count {
heavy-atom 29,
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
}
}
}