PC-Compounds ::= {
{
id {
id cid 23684326
},
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
},
element {
k,
s,
o,
o,
o,
o,
o,
o,
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
},
charge {
{
aid 1,
value 1
},
{
aid 7,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
16,
17,
17,
17,
19,
20,
20,
20,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
7,
11,
12,
15,
18,
39,
18,
19,
22,
22,
11,
13,
15,
14,
19,
37,
14,
28,
13,
16,
17,
18,
29,
15,
30,
31,
32,
33,
34,
35,
36,
20,
21,
22,
38,
23,
24,
25,
40,
26,
41,
27,
42,
27,
43,
44
},
order {
ionic,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 9,
bottom 14,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 18,
bottom 12,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 11,
bottom 15,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 21,
bottom 22,
below 38,
parity any,
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
},
conformers {
{
x {
{ 47153, 10, -4 },
{ 92365, 10, -4 },
{ 65715, 10, -4 },
{ 88764, 10, -4 },
{ 105236, 10, -4 },
{ 53442, 10, -4 },
{ 44545, 10, -4 },
{ 61266, 10, -4 },
{ 82854, 10, -4 },
{ 65715, 10, -4 },
{ 82854, 10, -4 },
{ 98242, 10, -4 },
{ 92365, 10, -4 },
{ 72771, 10, -4 },
{ 72771, 10, -4 },
{ 106333, 10, -4 },
{ 106333, 10, -4 },
{ 95455, 10, -4 },
{ 5605, 10, -3 },
{ 48994, 10, -4 },
{ 39329, 10, -4 },
{ 51602, 10, -4 },
{ 36721, 10, -4 },
{ 32273, 10, -4 },
{ 27056, 10, -4 },
{ 22608, 10, -4 },
{ 2, 10, 0 },
{ 81542, 10, -4 },
{ 87981, 10, -4 },
{ 67041, 10, -4 },
{ 109977, 10, -4 },
{ 111349, 10, -4 },
{ 102688, 10, -4 },
{ 102688, 10, -4 },
{ 111349, 10, -4 },
{ 109977, 10, -4 },
{ 67332, 10, -4 },
{ 44619, 10, -4 },
{ 90679, 10, -4 },
{ 41096, 10, -4 },
{ 3389, 10, -3 },
{ 2544, 10, -3 },
{ 18233, 10, -4 },
{ 14008, 10, -4 }
},
y {
{ 36983, 10, -4 },
{ 2036, 10, -4 },
{ -18182, 10, -4 },
{ -31087, 10, -4 },
{ -25734, 10, -4 },
{ -615, 10, -3 },
{ 27329, 10, -4 },
{ 22812, 10, -4 },
{ -11054, 10, -4 },
{ 6073, 10, -4 },
{ -1054, 10, -4 },
{ -6054, 10, -4 },
{ -14145, 10, -4 },
{ -1013, 10, -4 },
{ -11096, 10, -4 },
{ -177, 10, -4 },
{ -11932, 10, -4 },
{ -23655, 10, -4 },
{ 3504, 10, -4 },
{ 1059, 10, -3 },
{ 8021, 10, -4 },
{ 20244, 10, -4 },
{ -1632, 10, -4 },
{ 15107, 10, -4 },
{ -4201, 10, -4 },
{ 12539, 10, -4 },
{ 2885, 10, -4 },
{ 7344, 10, -4 },
{ -18529, 10, -4 },
{ -338, 10, -3 },
{ -5193, 10, -4 },
{ 3468, 10, -4 },
{ 4839, 10, -4 },
{ -16948, 10, -4 },
{ -15577, 10, -4 },
{ -6916, 10, -4 },
{ 12058, 10, -4 },
{ 14983, 10, -4 },
{ -36983, 10, -4 },
{ -6026, 10, -4 },
{ 21092, 10, -4 },
{ -10186, 10, -4 },
{ 16932, 10, -4 },
{ 1292, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
13,
14,
20,
21,
21,
23,
24,
25,
26
},
aid2 {
28,
18,
10,
19,
23,
24,
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 { 651, 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 7
},
{
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 2
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B38004040000000000000000000005801600000003000
00000580000000010000001E04100800000D28C5D804B20883C00208880221D218000200006000
100888818800880A603EA8953194600026F601B8880798C8E08E80000000000000000000000000
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 "potassium;3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-th
ia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenyl-propanoate"
},
{
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 "potassium;3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-th
ia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate"
},
{
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 "potassium;3-[[(2S,5R,6R)-2-carboxy-3,
3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpr
opanoate"
},
{
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 "potassium;3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-th
ia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate"
},
{
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 "potassium;3-[[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxidanyl
idene-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxidanylidene-2-phenyl-pr
opanoate"
},
{
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 "potassium;3-[[(2S,5R,6R)-2-carboxy-7-keto-3,3-dimethyl-4-t
hia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-keto-2-phenyl-propionate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H18N2O6S.K/c1-17(2)11(16(24)25)19-13(21)10(14(
19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22
,23)(H,24,25);/q;+1/p-1/t9?,10-,11+,14-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DNAXYSPCMDEAQB-GJUCOGTPSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "416.04443892"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H17KN2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "416.5"
},
{
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(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)O)C
.[K+]"
},
{
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@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O
)[O-])C(=O)O)C.[K+]"
},
{
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 { 152, 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 "416.04443892"
}
},
count {
heavy-atom 27,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}