PC-Compounds ::= {
{
id {
id cid 59000454
},
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
element {
s,
s,
p,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
5,
5,
6,
7,
8,
8,
9,
10,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
20,
20,
21,
21,
21,
22,
24,
25,
25,
26,
27,
27,
28,
29,
31,
31,
31,
32,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38
},
aid2 {
17,
21,
29,
30,
9,
10,
11,
31,
19,
23,
47,
23,
24,
14,
32,
35,
36,
17,
19,
20,
18,
24,
43,
26,
28,
30,
30,
59,
60,
18,
39,
19,
40,
22,
23,
22,
41,
42,
25,
26,
27,
44,
28,
45,
46,
29,
48,
33,
49,
50,
34,
51,
52,
34,
53,
54,
37,
55,
56,
38,
57,
58,
61,
62,
63,
64,
65,
66
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 1,
top 12,
bottom 18,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 13,
top 17,
bottom 19,
below 40,
parity clockwise,
type tetrahedral
},
planar {
left 14,
ltop -1,
lbottom 8,
right 26,
rtop 28,
rbottom 24,
parity opposite,
type planar
},
planar {
left 33,
ltop 31,
lbottom 53,
right 34,
rtop 54,
rbottom 32,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 114322, 10, -4 },
{ 82518, 10, -4 },
{ 7178, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 84053, 10, -4 },
{ 76229, 10, -4 },
{ 7991, 10, -3 },
{ 92172, 10, -4 },
{ 72864, 10, -4 },
{ 54641, 10, -4 },
{ 7178, 10, -3 },
{ 85893, 10, -4 },
{ 101769, 10, -4 },
{ 118063, 10, -4 },
{ 54641, 10, -4 },
{ 64724, 10, -4 },
{ 64724, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 81445, 10, -4 },
{ 2866, 10, -3 },
{ 88501, 10, -4 },
{ 2, 10, 0 },
{ 98166, 10, -4 },
{ 105924, 10, -4 },
{ 111754, 10, -4 },
{ 85126, 10, -4 },
{ 73621, 10, -4 },
{ 78069, 10, -4 },
{ 80677, 10, -4 },
{ 86966, 10, -4 },
{ 99257, 10, -4 },
{ 84358, 10, -4 },
{ 108911, 10, -4 },
{ 56824, 10, -4 },
{ 70454, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 70163, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 105587, 10, -4 },
{ 9074, 10, -3 },
{ 88692, 10, -4 },
{ 68007, 10, -4 },
{ 70054, 10, -4 },
{ 72077, 10, -4 },
{ 86669, 10, -4 },
{ 9258, 10, -3 },
{ 90533, 10, -4 },
{ 101889, 10, -4 },
{ 94186, 10, -4 },
{ 124185, 10, -4 },
{ 115853, 10, -4 },
{ 78373, 10, -4 },
{ 82741, 10, -4 },
{ 90344, 10, -4 },
{ 107294, 10, -4 },
{ 114897, 10, -4 },
{ 110528, 10, -4 }
},
y {
{ 23596, 10, -4 },
{ 1864, 10, -3 },
{ -38403, 10, -4 },
{ 45724, 10, -4 },
{ 58596, 10, -4 },
{ 58596, 10, -4 },
{ 33692, 10, -4 },
{ 473, 10, -3 },
{ -48057, 10, -4 },
{ -41011, 10, -4 },
{ -35795, 10, -4 },
{ 38596, 10, -4 },
{ 21469, 10, -4 },
{ 7298, 10, -4 },
{ 28849, 10, -4 },
{ 36064, 10, -4 },
{ 28596, 10, -4 },
{ 28555, 10, -4 },
{ 38638, 10, -4 },
{ 43596, 10, -4 },
{ 28596, 10, -4 },
{ 38596, 10, -4 },
{ 53596, 10, -4 },
{ 24038, 10, -4 },
{ 43596, 10, -4 },
{ 16952, 10, -4 },
{ 38596, 10, -4 },
{ 1952, 10, -3 },
{ 13211, 10, -4 },
{ 28305, 10, -4 },
{ -28749, 10, -4 },
{ -4924, 10, -4 },
{ -21664, 10, -4 },
{ -1201, 10, -3 },
{ -55142, 10, -4 },
{ -33954, 10, -4 },
{ -64796, 10, -4 },
{ -36563, 10, -4 },
{ 20382, 10, -4 },
{ 30922, 10, -4 },
{ 29673, 10, -4 },
{ 2277, 10, -3 },
{ 15484, 10, -4 },
{ 49796, 10, -4 },
{ 41696, 10, -4 },
{ 32396, 10, -4 },
{ 64796, 10, -4 },
{ 7021, 10, -4 },
{ -31381, 10, -4 },
{ -23678, 10, -4 },
{ -2292, 10, -4 },
{ -9995, 10, -4 },
{ -23256, 10, -4 },
{ -10417, 10, -4 },
{ -57774, 10, -4 },
{ -50071, 10, -4 },
{ -28341, 10, -4 },
{ -30388, 10, -4 },
{ 35081, 10, -4 },
{ 41856, 10, -4 },
{ -6318, 10, -3 },
{ -70782, 10, -4 },
{ -66413, 10, -4 },
{ -42548, 10, -4 },
{ -3818, 10, -3 },
{ -30577, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic
},
aid1 {
2,
2,
15,
15,
17,
18,
28
},
aid2 {
29,
30,
28,
30,
39,
13,
29
}
}
}
}
}
},
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 { 107, 10, 1 }
},
{
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 13
},
{
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 3
},
{
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 14
},
{
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 '00000371E07BBC026000000000000000000000005801600000002000
00000000100000018000001E0C140820000C28EDD606A39913D81318AC4325F27C8000F0A9610A
39080895B820588A649820C521141000001602B091200000000000000000000000000000000000
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-[[(2Z)-2-(2-aminothiazol-4-yl)-2-[(E)-4-diethoxy
phosphorylbut-2-enoxy]imino-acetyl]amino]-8-oxo-3-vinyl-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 "(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[(E)-4-diethoxy
phosphorylbut-2-enoxy]imino-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicy
clo[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 "(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiaz
ol-4-yl)-2-[(E)-4-diethoxyphosphorylbut-2-enoxy]iminoacetyl]amino]-3-et
henyl-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 "2021.05.07"
},
value sval "(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(E)-4-die
thoxyphosphorylbut-2-enoxy]iminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicy
clo[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 "(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-[(E)-4-di
ethoxyphosphorylbut-2-enoxy]imino-ethanoyl]amino]-3-ethenyl-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 "2021.05.07"
},
value sval "(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-[(E)-4-diethoxy
phosphorylbut-2-enyl]oximino-acetyl]amino]-8-keto-3-vinyl-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/C22H28N5O8PS2/c1-4-13-11-37-20-16(19(29)27(20)17(
13)21(30)31)25-18(28)15(14-12-38-22(23)24-14)26-33-9-7-8-10-36(32,34-5-2)35-6-
3/h4,7-8,12,16,20H,1,5-6,9-11H2,2-3H3,(H2,23,24)(H,25,28)(H,30,31)/b8-7+,26-15
-/t16-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XCBRBYQUXUCNAQ-BFSBWMGKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "585.11169221"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H28N5O8PS2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "585.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOP(=O)(CC=CCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)
C=C)C(=O)O)OCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOP(=O)(C/C=C/CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(
C2=O)C(=C(CS3)C=C)C(=O)O)OCC"
},
{
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 { 236, 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 "585.11169221"
}
},
count {
heavy-atom 38,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}