PC-Compounds ::= {
{
id {
id cid 70587984
},
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
},
element {
s,
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,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
13,
13,
13,
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
},
aid2 {
8,
11,
12,
16,
19,
16,
17,
8,
10,
12,
9,
17,
37,
9,
32,
12,
13,
11,
16,
33,
14,
15,
34,
35,
36,
38,
39,
40,
41,
42,
43,
18,
20,
44,
45,
21,
46,
47,
22,
23,
24,
25,
26,
48,
27,
49,
29,
50,
30,
51,
28,
52,
28,
53,
54,
31,
55,
31,
56,
57
},
order {
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,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 6,
bottom 9,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 8,
bottom 12,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 16,
bottom 11,
below 33,
parity counterclockwise,
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
},
conformers {
{
x {
{ 8454, 10, -3 },
{ 5789, 10, -3 },
{ 80939, 10, -4 },
{ 97412, 10, -4 },
{ 54982, 10, -4 },
{ 75029, 10, -4 },
{ 54946, 10, -4 },
{ 75029, 10, -4 },
{ 64946, 10, -4 },
{ 8454, 10, -3 },
{ 90418, 10, -4 },
{ 64946, 10, -4 },
{ 64967, 10, -4 },
{ 98508, 10, -4 },
{ 98508, 10, -4 },
{ 8763, 10, -3 },
{ 49964, 10, -4 },
{ 39964, 10, -4 },
{ 84029, 10, -4 },
{ 34982, 10, -4 },
{ 77338, 10, -4 },
{ 4, 10, 0 },
{ 24982, 10, -4 },
{ 67556, 10, -4 },
{ 80428, 10, -4 },
{ 35018, 10, -4 },
{ 2, 10, 0 },
{ 25018, 10, -4 },
{ 60865, 10, -4 },
{ 73736, 10, -4 },
{ 63955, 10, -4 },
{ 73717, 10, -4 },
{ 80156, 10, -4 },
{ 71167, 10, -4 },
{ 6498, 10, -3 },
{ 58767, 10, -4 },
{ 51836, 10, -4 },
{ 102152, 10, -4 },
{ 103524, 10, -4 },
{ 94864, 10, -4 },
{ 94864, 10, -4 },
{ 103524, 10, -4 },
{ 102152, 10, -4 },
{ 34134, 10, -4 },
{ 41028, 10, -4 },
{ 87846, 10, -4 },
{ 89503, 10, -4 },
{ 462, 10, -2 },
{ 21871, 10, -4 },
{ 6564, 10, -3 },
{ 86492, 10, -4 },
{ 38129, 10, -4 },
{ 138, 10, -2 },
{ 21929, 10, -4 },
{ 548, 10, -2 },
{ 75652, 10, -4 },
{ 59806, 10, -4 }
},
y {
{ 17666, 10, -4 },
{ -2551, 10, -4 },
{ -15456, 10, -4 },
{ -10104, 10, -4 },
{ 31958, 10, -4 },
{ 4576, 10, -4 },
{ 14638, 10, -4 },
{ 14576, 10, -4 },
{ 14617, 10, -4 },
{ 1486, 10, -4 },
{ 9576, 10, -4 },
{ 4534, 10, -4 },
{ 24617, 10, -4 },
{ 15454, 10, -4 },
{ 3698, 10, -4 },
{ -8025, 10, -4 },
{ 23308, 10, -4 },
{ 23329, 10, -4 },
{ -24967, 10, -4 },
{ 31999, 10, -4 },
{ -32398, 10, -4 },
{ 40649, 10, -4 },
{ 3202, 10, -3 },
{ -30319, 10, -4 },
{ -41909, 10, -4 },
{ 4932, 10, -3 },
{ 4069, 10, -3 },
{ 4934, 10, -3 },
{ -37751, 10, -4 },
{ -4934, 10, -3 },
{ -47261, 10, -4 },
{ 22974, 10, -4 },
{ -2898, 10, -4 },
{ 24604, 10, -4 },
{ 30817, 10, -4 },
{ 2463, 10, -3 },
{ 9275, 10, -4 },
{ 10438, 10, -4 },
{ 19098, 10, -4 },
{ 2047, 10, -3 },
{ -1318, 10, -4 },
{ 54, 10, -4 },
{ 8714, 10, -4 },
{ 2122, 10, -3 },
{ 17221, 10, -4 },
{ -29853, 10, -4 },
{ -22056, 10, -4 },
{ 40637, 10, -4 },
{ 26657, 10, -4 },
{ -24423, 10, -4 },
{ -43198, 10, -4 },
{ 54683, 10, -4 },
{ 40703, 10, -4 },
{ 54716, 10, -4 },
{ -36462, 10, -4 },
{ -55237, 10, -4 },
{ -51869, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
20,
20,
21,
21,
22,
23,
24,
25,
26,
27,
29,
30
},
aid2 {
32,
7,
16,
22,
23,
24,
25,
26,
27,
29,
30,
28,
28,
31,
31
}
}
}
}
}
},
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 { 714, 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 5
},
{
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
00000580000000014000001E04100000000CA8E5D806B20883C00408880221D218000200006000
100888018808880A663AA0B53997300024D601B8A80798C8A08E00000000000000000000000000
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,5R,6R)-3,3,6-trimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicycl
o[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,5R,6R)-3,3,6-trimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)a
mino]-4-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,5R,6R)-3,3,6-trimethyl-7-oxo-6-[(2-phenylacetyl)amin
o]-4-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,5R,6R)-3,3,6-trimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicycl
o[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,5R,6R)-3,3,6-trimethyl-7-oxidanylidene-6-(2-phenylethanoylamino)-4-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,5R,6R)-7-keto-3,3,6-trimethyl-6-[(2-phenylacetyl)amino
]-4-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/C24H26N2O4S/c1-23(2)19(20(28)30-15-17-12-8-5-9-13
-17)26-21(29)24(3,22(26)31-23)25-18(27)14-16-10-6-4-7-11-16/h4-13,19,22H,14-15
H2,1-3H3,(H,25,27)/t19-,22+,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CFAZTCDOZUPAEB-BPUDTRNYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "438.16132849"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H26N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "438.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C(N2C(S1)C(C2=O)(C)NC(=O)CC3=CC=CC=C3)C(=O)OCC4=CC=CC=
C4)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@]1([C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)OCC3=CC=CC=C3)N
C(=O)CC4=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 { 101, 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 "438.16132849"
}
},
count {
heavy-atom 31,
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
}
}
}