PC-Compounds ::= {
{
id {
id cid 70679358
},
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
},
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,
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,
3,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
18,
19,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
10,
14,
12,
38,
17,
40,
17,
18,
21,
43,
21,
10,
12,
13,
11,
18,
31,
11,
27,
12,
28,
29,
14,
17,
30,
15,
16,
32,
33,
34,
35,
36,
37,
19,
20,
21,
39,
22,
23,
24,
41,
25,
42,
26,
44,
26,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
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,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 8,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 10,
bottom 12,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 8,
bottom 11,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 17,
bottom 14,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 20,
bottom 21,
below 39,
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
},
conformers {
{
x {
{ 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 },
{ 72771, 10, -4 },
{ 72771, 10, -4 },
{ 92365, 10, -4 },
{ 98242, 10, -4 },
{ 106333, 10, -4 },
{ 106333, 10, -4 },
{ 95455, 10, -4 },
{ 5605, 10, -3 },
{ 48994, 10, -4 },
{ 39329, 10, -4 },
{ 51602, 10, -4 },
{ 32273, 10, -4 },
{ 36721, 10, -4 },
{ 22608, 10, -4 },
{ 27056, 10, -4 },
{ 2, 10, 0 },
{ 81542, 10, -4 },
{ 67041, 10, -4 },
{ 67041, 10, -4 },
{ 87981, 10, -4 },
{ 67332, 10, -4 },
{ 109977, 10, -4 },
{ 111349, 10, -4 },
{ 102688, 10, -4 },
{ 102688, 10, -4 },
{ 111349, 10, -4 },
{ 109977, 10, -4 },
{ 59723, 10, -4 },
{ 44619, 10, -4 },
{ 90679, 10, -4 },
{ 3389, 10, -3 },
{ 41096, 10, -4 },
{ 46162, 10, -4 },
{ 18233, 10, -4 },
{ 2544, 10, -3 },
{ 14008, 10, -4 }
},
y {
{ 387, 10, -3 },
{ -16347, 10, -4 },
{ -29252, 10, -4 },
{ -239, 10, -2 },
{ -4315, 10, -4 },
{ 29164, 10, -4 },
{ 24646, 10, -4 },
{ -922, 10, -3 },
{ 7907, 10, -4 },
{ 78, 10, -3 },
{ 821, 10, -4 },
{ -9262, 10, -4 },
{ -1231, 10, -3 },
{ -422, 10, -3 },
{ 1658, 10, -4 },
{ -10098, 10, -4 },
{ -21821, 10, -4 },
{ 5338, 10, -4 },
{ 12424, 10, -4 },
{ 9856, 10, -4 },
{ 22078, 10, -4 },
{ 16941, 10, -4 },
{ 202, 10, -4 },
{ 14373, 10, -4 },
{ -2367, 10, -4 },
{ 4719, 10, -4 },
{ 9178, 10, -4 },
{ -1546, 10, -4 },
{ -6895, 10, -4 },
{ -16694, 10, -4 },
{ 13892, 10, -4 },
{ -3358, 10, -4 },
{ 5302, 10, -4 },
{ 6674, 10, -4 },
{ -15114, 10, -4 },
{ -13742, 10, -4 },
{ -5082, 10, -4 },
{ -14755, 10, -4 },
{ 16817, 10, -4 },
{ -35149, 10, -4 },
{ 22927, 10, -4 },
{ -4191, 10, -4 },
{ 35149, 10, -4 },
{ 18766, 10, -4 },
{ -8352, 10, -4 },
{ 3127, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
13,
19,
20,
20,
22,
23,
24,
25
},
aid2 {
27,
9,
2,
17,
21,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 606, 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 8
},
{
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 4
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B38004000000000000000000000005801600000003000
00000580000000010000001E04100800000D28E5D806B20883C00208880221D218000200006000
100888818800880A703EA8953194600026F601B8880798C8E08E80000000000000000000000000
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,6R,7R)-6-[[(2R)-2-carboxy-2-phenyl-acetyl]amino]-7-
hydroxy-3,3-dimethyl-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,6R,7R)-6-[[(2R)-2-carboxy-1-oxo-2-phenylethyl]amino
]-7-hydroxy-3,3-dimethyl-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,6R,7R)-6-[[(2R)-
2-carboxy-2-phenylacetyl]amino]-7-hydroxy-3,3-dimethyl-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,6R,7R)-6-[[(2R)-2-carboxy-2-phenylacetyl]amino]-7-h
ydroxy-3,3-dimethyl-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,6R,7R)-3,3-dimethyl-7-oxidanyl-6-[[(2R)-3-oxidanyl-
3-oxidanylidene-2-phenyl-propanoyl]amino]-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,6R,7R)-6-[[(2R)-2-carboxy-2-phenyl-acetyl]amino]-7-
hydroxy-3,3-dimethyl-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/C17H20N2O6S/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/h3-7,9-11,13-14,21H,1-2H3,(H,18,20)(H
,22,23)(H,24,25)/t9-,10-,11+,13-,14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ASNJKAXIMWOZDG-KHQUWSPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -6, 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 "380.10420754"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H20N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "380.4"
},
{
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(C(C2S1)NC(=O)C(C3=CC=CC=C3)C(=O)O)O)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]([C@H]([C@H]2S1)NC(=O)[C@@H](C3=CC=CC=C
3)C(=O)O)O)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 { 153, 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 "380.10420754"
}
},
count {
heavy-atom 26,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}