PC-Compounds ::= {
{
id {
id cid 54111606
},
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
},
element {
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,
c,
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,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
15,
15,
15,
16,
16,
16,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
10,
13,
14,
17,
21,
18,
37,
17,
18,
19,
10,
12,
14,
11,
19,
36,
11,
28,
14,
17,
13,
18,
29,
15,
16,
30,
31,
32,
33,
34,
35,
20,
22,
38,
39,
40,
41,
42,
23,
24,
25,
43,
26,
44,
27,
45,
27,
46,
47
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 8,
bottom 11,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 10,
bottom 14,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 18,
bottom 13,
below 29,
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
},
conformers {
{
x {
{ 94856, 10, -4 },
{ 74412, 10, -4 },
{ 83954, 10, -4 },
{ 91255, 10, -4 },
{ 66634, 10, -4 },
{ 107728, 10, -4 },
{ 54103, 10, -4 },
{ 85346, 10, -4 },
{ 65263, 10, -4 },
{ 85346, 10, -4 },
{ 75263, 10, -4 },
{ 94856, 10, -4 },
{ 100734, 10, -4 },
{ 75263, 10, -4 },
{ 108824, 10, -4 },
{ 108824, 10, -4 },
{ 75284, 10, -4 },
{ 97947, 10, -4 },
{ 55859, 10, -4 },
{ 48212, 10, -4 },
{ 83974, 10, -4 },
{ 38808, 10, -4 },
{ 31161, 10, -4 },
{ 37051, 10, -4 },
{ 21757, 10, -4 },
{ 27647, 10, -4 },
{ 2, 10, 0 },
{ 84033, 10, -4 },
{ 90472, 10, -4 },
{ 112469, 10, -4 },
{ 11384, 10, -3 },
{ 10518, 10, -3 },
{ 10518, 10, -3 },
{ 11384, 10, -3 },
{ 112469, 10, -4 },
{ 62174, 10, -4 },
{ 93171, 10, -4 },
{ 5297, 10, -3 },
{ 45123, 10, -4 },
{ 90174, 10, -4 },
{ 83987, 10, -4 },
{ 77774, 10, -4 },
{ 3225, 10, -3 },
{ 41793, 10, -4 },
{ 17015, 10, -4 },
{ 26558, 10, -4 },
{ 1417, 10, -3 }
},
y {
{ 8543, 10, -4 },
{ -14553, 10, -4 },
{ 20476, 10, -4 },
{ -2458, 10, -3 },
{ 20512, 10, -4 },
{ -19227, 10, -4 },
{ -7731, 10, -4 },
{ -4547, 10, -4 },
{ 5515, 10, -4 },
{ 5453, 10, -4 },
{ 5494, 10, -4 },
{ -7638, 10, -4 },
{ 453, 10, -4 },
{ -4589, 10, -4 },
{ 633, 10, -3 },
{ -5425, 10, -4 },
{ 15494, 10, -4 },
{ -17148, 10, -4 },
{ 2113, 10, -4 },
{ 8558, 10, -4 },
{ 30476, 10, -4 },
{ 5157, 10, -4 },
{ 116, 10, -2 },
{ -4688, 10, -4 },
{ 8199, 10, -4 },
{ -8089, 10, -4 },
{ -1645, 10, -4 },
{ 13851, 10, -4 },
{ -12022, 10, -4 },
{ 1315, 10, -4 },
{ 9975, 10, -4 },
{ 11346, 10, -4 },
{ -10441, 10, -4 },
{ -907, 10, -3 },
{ -409, 10, -4 },
{ 1089, 10, -3 },
{ -30476, 10, -4 },
{ 12533, 10, -4 },
{ 13933, 10, -4 },
{ 30463, 10, -4 },
{ 36676, 10, -4 },
{ 30489, 10, -4 },
{ 17704, 10, -4 },
{ -8683, 10, -4 },
{ 12194, 10, -4 },
{ -14193, 10, -4 },
{ -3754, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
22,
22,
23,
24,
25,
26
},
aid2 {
28,
17,
18,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 675, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 6
},
{
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 '00000371E07B38004000000000000000000000005801600000003000
00000580000000010000001E04100800000CA8C5D806B20883C00608880221D218000200006000
100888018800880A603EA8953195600026B600B888071888808E00000000000000000000000000
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 "(2S,5R)-6-methoxycarbonyl-3,3-dimethyl-7-oxo-6-[(2-phenyla
cetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-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 "(2S,5R)-6-methoxycarbonyl-3,3-dimethyl-7-oxo-6-[(1-oxo-2-p
henylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-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 "(2S,5R)-6-methoxycarbonyl-3,3-dimethyl-7-oxo
-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-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 "(2S,5R)-6-methoxycarbonyl-3,3-dimethyl-7-oxo-6-[(2-phenyla
cetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-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 "(2S,5R)-6-methoxycarbonyl-3,3-dimethyl-7-oxidanylidene-6-(
2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-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 "(2S,5R)-6-carbomethoxy-7-keto-3,3-dimethyl-6-[(2-phenylace
tyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-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/C18H20N2O6S/c1-17(2)12(13(22)23)20-14(24)18(15(20
)27-17,16(25)26-3)19-11(21)9-10-7-5-4-6-8-10/h4-8,12,15H,9H2,1-3H3,(H,19,21)(H
,22,23)/t12-,15+,18?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NHMVWFKFCQZLGW-LYLHDHRRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 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 "392.10420754"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H20N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.4"
},
{
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(=O)OC)NC(=O)CC3=CC=CC=C3)C(=O)O)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)(C(=O)OC)NC(=O)CC3=CC=CC=C3)C
(=O)O)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 { 138, 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 "392.10420754"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}