PC-Compounds ::= {
{
id {
id cid 70553819
},
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
},
element {
s,
o,
o,
o,
o,
o,
n,
n,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
1,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
14,
15,
15,
15,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
31,
32
},
aid2 {
2,
9,
10,
13,
16,
19,
16,
17,
9,
11,
13,
12,
17,
42,
12,
33,
11,
14,
15,
16,
34,
13,
35,
36,
37,
38,
39,
40,
41,
18,
20,
43,
44,
21,
45,
46,
22,
23,
24,
25,
26,
47,
27,
48,
29,
49,
30,
50,
28,
31,
28,
51,
52,
32,
53,
32,
54,
55,
56,
57,
58
},
order {
double,
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 10,
bottom 9,
below -1,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 12,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 16,
bottom 10,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 9,
bottom 13,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 96813, 10, -4 },
{ 99903, 10, -4 },
{ 70163, 10, -4 },
{ 93212, 10, -4 },
{ 109685, 10, -4 },
{ 57891, 10, -4 },
{ 87303, 10, -4 },
{ 70163, 10, -4 },
{ 87303, 10, -4 },
{ 102691, 10, -4 },
{ 96813, 10, -4 },
{ 7722, 10, -3 },
{ 7722, 10, -3 },
{ 110781, 10, -4 },
{ 110781, 10, -4 },
{ 99903, 10, -4 },
{ 60499, 10, -4 },
{ 53442, 10, -4 },
{ 96302, 10, -4 },
{ 43778, 10, -4 },
{ 89611, 10, -4 },
{ 36721, 10, -4 },
{ 4117, 10, -3 },
{ 92701, 10, -4 },
{ 79829, 10, -4 },
{ 27056, 10, -4 },
{ 31505, 10, -4 },
{ 24449, 10, -4 },
{ 8601, 10, -3 },
{ 73138, 10, -4 },
{ 2, 10, 0 },
{ 76228, 10, -4 },
{ 8599, 10, -3 },
{ 92429, 10, -4 },
{ 71489, 10, -4 },
{ 114425, 10, -4 },
{ 115797, 10, -4 },
{ 107137, 10, -4 },
{ 107137, 10, -4 },
{ 115797, 10, -4 },
{ 114425, 10, -4 },
{ 7178, 10, -3 },
{ 58528, 10, -4 },
{ 50834, 10, -4 },
{ 100119, 10, -4 },
{ 101776, 10, -4 },
{ 38338, 10, -4 },
{ 45545, 10, -4 },
{ 98766, 10, -4 },
{ 77914, 10, -4 },
{ 29888, 10, -4 },
{ 18456, 10, -4 },
{ 87926, 10, -4 },
{ 67074, 10, -4 },
{ 24393, 10, -4 },
{ 15625, 10, -4 },
{ 15607, 10, -4 },
{ 7208, 10, -3 }
},
y {
{ 24709, 10, -4 },
{ 3422, 10, -3 },
{ 4492, 10, -4 },
{ -8413, 10, -4 },
{ -3061, 10, -4 },
{ 16524, 10, -4 },
{ 11619, 10, -4 },
{ 28746, 10, -4 },
{ 21619, 10, -4 },
{ 16619, 10, -4 },
{ 8529, 10, -4 },
{ 2166, 10, -3 },
{ 11577, 10, -4 },
{ 22497, 10, -4 },
{ 10741, 10, -4 },
{ -982, 10, -4 },
{ 26177, 10, -4 },
{ 33263, 10, -4 },
{ -17924, 10, -4 },
{ 30695, 10, -4 },
{ -25356, 10, -4 },
{ 3778, 10, -3 },
{ 21041, 10, -4 },
{ -34866, 10, -4 },
{ -23276, 10, -4 },
{ 35212, 10, -4 },
{ 18472, 10, -4 },
{ 25558, 10, -4 },
{ -42298, 10, -4 },
{ -30708, 10, -4 },
{ 42298, 10, -4 },
{ -40218, 10, -4 },
{ 30017, 10, -4 },
{ 4144, 10, -4 },
{ 19293, 10, -4 },
{ 17481, 10, -4 },
{ 26141, 10, -4 },
{ 27513, 10, -4 },
{ 5725, 10, -4 },
{ 7097, 10, -4 },
{ 15757, 10, -4 },
{ 34731, 10, -4 },
{ 36809, 10, -4 },
{ 38888, 10, -4 },
{ -2281, 10, -3 },
{ -15013, 10, -4 },
{ 43766, 10, -4 },
{ 16648, 10, -4 },
{ -36155, 10, -4 },
{ -1738, 10, -3 },
{ 12487, 10, -4 },
{ 23966, 10, -4 },
{ -48194, 10, -4 },
{ -29419, 10, -4 },
{ 46672, 10, -4 },
{ 46691, 10, -4 },
{ 37922, 10, -4 },
{ -44826, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
9,
11,
12,
20,
20,
21,
21,
22,
23,
24,
25,
26,
27,
29,
30
},
aid2 {
10,
33,
16,
8,
22,
23,
24,
25,
26,
27,
29,
30,
28,
28,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 778, 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 6
},
{
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 1
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B38004000000000000000000000005801600000003060
00000580000000014000001E04100000000C28E5D806B20883C0040A880221D218404A00006000
100888818808880A663AA0B53997300024D601B8A80798C8E08E00000200000000000000040000
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 "benzyl
(2S,4S,5R,6R)-3,3-dimethyl-6-[[2-(m-tolyl)acetyl]amino]-4,7-dioxo-4lambda4-th
ia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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 "(2S,4S,5R,6R)-3,3-dimethyl-6-[[2-(3-methylphenyl)-1-oxoeth
yl]amino]-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
(phenylmethyl) ester"
},
{
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 "benzyl
(2S,4S,5R,6R)-3,3-dimethyl-6-[[2-(3-methylphenyl)
acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-
2-carboxylate"
},
{
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 "benzyl
(2S,4S,5R,6R)-3,3-dimethyl-6-[[2-(3-methylphenyl)acetyl]amino]-4,7-dioxo-4lam
bda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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 "(phenylmethyl)
(2S,4S,5R,6R)-3,3-dimethyl-6-[2-(3-methylphenyl)ethanoylamino]-4,7-bis(oxidan
ylidene)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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 "(2S,4S,5R,6R)-4,7-diketo-3,3-dimethyl-6-[[2-(m-tolyl)acety
l]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid benzyl
ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H26N2O5S/c1-15-8-7-11-17(12-15)13-18(27)25-19-
21(28)26-20(24(2,3)32(30)22(19)26)23(29)31-14-16-9-5-4-6-10-16/h4-12,19-20,22H
,13-14H2,1-3H3,(H,25,27)/t19-,20+,22-,32-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RNWVYQGZBKDUOH-QDPLVMMJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "454.15624311"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H26N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "454.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=CC=C1)CC(=O)NC2C3N(C2=O)C(C(S3=O)(C)C)C(=O)OCC4=CC
=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=CC=C1)CC(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C([S@@]3=O)
(C)C)C(=O)OCC4=CC=CC=C4"
},
{
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 { 112, 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 "454.15624311"
}
},
count {
heavy-atom 32,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}