PC-Compounds ::= {
{
id {
id cid 70507909
},
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
},
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,
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,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
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,
28,
29,
29,
30,
31
},
aid2 {
9,
11,
12,
41,
13,
16,
19,
16,
17,
9,
10,
13,
12,
17,
40,
12,
32,
11,
16,
33,
14,
15,
13,
34,
35,
36,
37,
38,
39,
18,
20,
42,
43,
21,
44,
45,
22,
23,
24,
25,
26,
46,
27,
47,
28,
48,
29,
49,
30,
50,
30,
51,
31,
52,
31,
53,
54,
55
},
order {
single,
single,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 7,
bottom 12,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 16,
bottom 11,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 9,
bottom 8,
below 13,
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
},
conformers {
{
x {
{ 8454, 10, -3 },
{ 64967, 10, -4 },
{ 5789, 10, -3 },
{ 80939, 10, -4 },
{ 97412, 10, -4 },
{ 54982, 10, -4 },
{ 75029, 10, -4 },
{ 54946, 10, -4 },
{ 75029, 10, -4 },
{ 8454, 10, -3 },
{ 90418, 10, -4 },
{ 64946, 10, -4 },
{ 64946, 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 },
{ 60865, 10, -4 },
{ 73736, 10, -4 },
{ 25018, 10, -4 },
{ 63955, 10, -4 },
{ 73717, 10, -4 },
{ 80156, 10, -4 },
{ 102152, 10, -4 },
{ 103524, 10, -4 },
{ 94864, 10, -4 },
{ 94864, 10, -4 },
{ 103524, 10, -4 },
{ 102152, 10, -4 },
{ 51836, 10, -4 },
{ 70343, 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 },
{ 548, 10, -2 },
{ 75652, 10, -4 },
{ 21929, 10, -4 },
{ 59806, 10, -4 }
},
y {
{ 17666, 10, -4 },
{ 24617, 10, -4 },
{ -2551, 10, -4 },
{ -15456, 10, -4 },
{ -10104, 10, -4 },
{ 31958, 10, -4 },
{ 4576, 10, -4 },
{ 14638, 10, -4 },
{ 14576, 10, -4 },
{ 1486, 10, -4 },
{ 9576, 10, -4 },
{ 14617, 10, -4 },
{ 4534, 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 },
{ -37751, 10, -4 },
{ -4934, 10, -3 },
{ 4934, 10, -3 },
{ -47261, 10, -4 },
{ 22974, 10, -4 },
{ -2898, 10, -4 },
{ 10438, 10, -4 },
{ 19098, 10, -4 },
{ 2047, 10, -3 },
{ -1318, 10, -4 },
{ 54, 10, -4 },
{ 8714, 10, -4 },
{ 9275, 10, -4 },
{ 27706, 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 },
{ -36462, 10, -4 },
{ -55237, 10, -4 },
{ 54716, 10, -4 },
{ -51869, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
12,
20,
20,
21,
21,
22,
23,
24,
25,
26,
27,
28,
29
},
aid2 {
32,
16,
2,
22,
23,
24,
25,
26,
27,
28,
29,
30,
30,
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 { 717, 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 2
},
{
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
00000580000000014000001E04100800000C2CE5D806B20883C00608880221D218020200006000
10088801C808890A663AA0B53997300024D601B8A80798C8A08E00000000000000000000000000
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,6S)-6-hydroxy-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-az
abicyclo[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,6S)-6-hydroxy-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenyl
ethyl)amino]-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,6S)-6-hydroxy-3,3-dimethyl-7-oxo-6-[(2-phenylacet
yl)amino]-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,6S)-6-hydroxy-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-az
abicyclo[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,6S)-3,3-dimethyl-6-oxidanyl-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,6S)-6-hydroxy-7-keto-3,3-dimethyl-6-[(2-phenylacety
l)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/C23H24N2O5S/c1-22(2)18(19(27)30-14-16-11-7-4-8-12
-16)25-20(28)23(29,21(25)31-22)24-17(26)13-15-9-5-3-6-10-15/h3-12,18,21,29H,13
-14H2,1-2H3,(H,24,26)/t18-,21+,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DQJDESVLBRLUAN-ZEYPLWLESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "440.14059304"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H24N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "440.5"
},
{
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)(NC(=O)CC3=CC=CC=C3)O)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 "CC1([C@@H](N2[C@H](S1)[C@@](C2=O)(NC(=O)CC3=CC=CC=C3)O)C(=
O)OCC4=CC=CC=C4)C"
},
{
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 { 121, 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 "440.14059304"
}
},
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
}
}
}