PC-Compounds ::= {
{
id {
id cid 57309516
},
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
},
element {
s,
s,
s,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22,
24,
25,
27,
27,
27,
28,
28,
28,
29,
29,
30,
31,
33,
33,
33
},
aid2 {
16,
21,
22,
26,
31,
32,
18,
23,
41,
23,
24,
13,
33,
16,
18,
19,
17,
24,
38,
26,
27,
46,
26,
29,
25,
30,
32,
32,
53,
54,
17,
34,
18,
35,
20,
23,
21,
22,
36,
37,
39,
40,
25,
30,
28,
42,
43,
29,
44,
45,
47,
48,
31,
49,
50,
51,
52
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 16,
above 1,
top 17,
bottom 9,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 10,
top 16,
bottom 18,
below 35,
parity clockwise,
type tetrahedral
},
planar {
left 13,
ltop -1,
lbottom 8,
right 25,
rtop 24,
rbottom 30,
parity any,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 140303, 10, -4 },
{ 97761, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 110034, 10, -4 },
{ 118931, 10, -4 },
{ 80622, 10, -4 },
{ 97761, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 111874, 10, -4 },
{ 12775, 10, -3 },
{ 144044, 10, -4 },
{ 80622, 10, -4 },
{ 90705, 10, -4 },
{ 90705, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 107426, 10, -4 },
{ 114482, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 124147, 10, -4 },
{ 131905, 10, -4 },
{ 137735, 10, -4 },
{ 116323, 10, -4 },
{ 82805, 10, -4 },
{ 96435, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 96144, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 63301, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 2866, 10, -3 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 131568, 10, -4 },
{ 110337, 10, -4 },
{ 114706, 10, -4 },
{ 122308, 10, -4 },
{ 150166, 10, -4 },
{ 141834, 10, -4 }
},
y {
{ -4081, 10, -4 },
{ 10919, 10, -4 },
{ -9037, 10, -4 },
{ 18046, 10, -4 },
{ 30919, 10, -4 },
{ 30919, 10, -4 },
{ 6014, 10, -4 },
{ -27465, 10, -4 },
{ 10919, 10, -4 },
{ -6208, 10, -4 },
{ 10919, 10, -4 },
{ 25919, 10, -4 },
{ -20379, 10, -4 },
{ 1171, 10, -4 },
{ 8386, 10, -4 },
{ 919, 10, -4 },
{ 877, 10, -4 },
{ 1096, 10, -3 },
{ 15919, 10, -4 },
{ 10919, 10, -4 },
{ 919, 10, -4 },
{ 15919, 10, -4 },
{ 25919, 10, -4 },
{ -364, 10, -3 },
{ -10725, 10, -4 },
{ 15919, 10, -4 },
{ 15919, 10, -4 },
{ 25919, 10, -4 },
{ 30919, 10, -4 },
{ -8157, 10, -4 },
{ -14466, 10, -4 },
{ 627, 10, -4 },
{ -37119, 10, -4 },
{ -7296, 10, -4 },
{ 3244, 10, -4 },
{ 1995, 10, -4 },
{ -4907, 10, -4 },
{ -12194, 10, -4 },
{ 20668, 10, -4 },
{ 20668, 10, -4 },
{ 37119, 10, -4 },
{ 16996, 10, -4 },
{ 10093, 10, -4 },
{ 31745, 10, -4 },
{ 24842, 10, -4 },
{ 4719, 10, -4 },
{ 35668, 10, -4 },
{ 35668, 10, -4 },
{ -20657, 10, -4 },
{ -35502, 10, -4 },
{ -43104, 10, -4 },
{ -38736, 10, -4 },
{ 7403, 10, -4 },
{ 14179, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic
},
aid1 {
3,
3,
13,
14,
14,
16,
17,
30
},
aid2 {
31,
32,
25,
30,
32,
34,
10,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 927, 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 12
},
{
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 8
},
{
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 '00000371E07BB8006000000000000000000000005801600000002040
00000000100000018000001E04140800000C28C5D606A39913D81208AC0305F27C0000F0A9610A
39010895B8205882649820CC21141000001602B011200000000000000000000000000000000000
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-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]
amino]-8-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-5-thia-1-azabi
cyclo[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-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoet
hyl]amino]-8-oxo-3-[(1,4,5,6-tetrahydropyrimidin-2-ylthio)methyl]-5-thia-1-aza
bicyclo[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-(2-amino-1,3-thiazol-4-yl)-2-m
ethoxyiminoacetyl]amino]-8-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmeth
yl)-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-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoace
tyl]amino]-8-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-5-thia-1-a
zabicyclo[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-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-e
thanoyl]amino]-8-oxidanylidene-3-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmeth
yl)-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 "(6S,7R)-7-[[2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl
]amino]-8-keto-3-[(1,4,5,6-tetrahydropyrimidin-2-ylthio)methyl]-5-thia-1-azabi
cyclo[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/C18H21N7O5S3/c1-30-24-10(9-7-32-17(19)22-9)13(26)
23-11-14(27)25-12(16(28)29)8(5-31-15(11)25)6-33-18-20-3-2-4-21-18/h7,11,15H,2-
6H2,1H3,(H2,19,22)(H,20,21)(H,23,26)(H,28,29)/t11-,15+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GCNIWCPEEQHFPL-ABAIWWIYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 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 "511.07663032"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H21N7O5S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "511.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NCCCN4)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 "CON=C(C1=CSC(=N1)N)C(=O)N[C@H]2[C@H]3N(C2=O)C(=C(CS3)CSC4=
NCCCN4)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 { 25, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "511.07663032"
}
},
count {
heavy-atom 33,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}