PC-Compounds ::= {
{
id {
id cid 68118822
},
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,
o,
n,
n,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
16,
16,
16,
17,
17,
17,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
11,
14,
15,
18,
23,
19,
42,
18,
19,
20,
11,
13,
15,
12,
20,
40,
21,
46,
47,
12,
32,
15,
18,
14,
19,
33,
16,
17,
34,
35,
36,
37,
38,
39,
21,
22,
41,
24,
25,
43,
44,
45,
27,
48,
28,
49,
27,
28,
29,
50,
51,
30,
31,
52,
53,
54,
55,
56,
57,
58
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 8,
bottom 12,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 11,
bottom 15,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 19,
bottom 14,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 10,
top 20,
bottom 22,
below 41,
parity any,
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 {
{ 106741, 10, -4 },
{ 8294, 10, -3 },
{ 95839, 10, -4 },
{ 10314, 10, -3 },
{ 78518, 10, -4 },
{ 119613, 10, -4 },
{ 71192, 10, -4 },
{ 97231, 10, -4 },
{ 77148, 10, -4 },
{ 58368, 10, -4 },
{ 97231, 10, -4 },
{ 87148, 10, -4 },
{ 106741, 10, -4 },
{ 112619, 10, -4 },
{ 87148, 10, -4 },
{ 120709, 10, -4 },
{ 120709, 10, -4 },
{ 87169, 10, -4 },
{ 109831, 10, -4 },
{ 69475, 10, -4 },
{ 60084, 10, -4 },
{ 52411, 10, -4 },
{ 9586, 10, -3 },
{ 43021, 10, -4 },
{ 54127, 10, -4 },
{ 37064, 10, -4 },
{ 35347, 10, -4 },
{ 46454, 10, -4 },
{ 2939, 10, -3 },
{ 2, 10, 0 },
{ 31106, 10, -4 },
{ 95918, 10, -4 },
{ 102357, 10, -4 },
{ 124354, 10, -4 },
{ 125725, 10, -4 },
{ 117065, 10, -4 },
{ 117065, 10, -4 },
{ 125725, 10, -4 },
{ 124354, 10, -4 },
{ 74059, 10, -4 },
{ 64842, 10, -4 },
{ 105056, 10, -4 },
{ 10206, 10, -3 },
{ 95872, 10, -4 },
{ 8966, 10, -3 },
{ 52546, 10, -4 },
{ 63126, 10, -4 },
{ 41957, 10, -4 },
{ 59949, 10, -4 },
{ 29526, 10, -4 },
{ 47518, 10, -4 },
{ 24632, 10, -4 },
{ 22133, 10, -4 },
{ 14178, 10, -4 },
{ 17867, 10, -4 },
{ 24998, 10, -4 },
{ 3217, 10, -3 },
{ 37214, 10, -4 }
},
y {
{ 9784, 10, -4 },
{ -1242, 10, -3 },
{ 21717, 10, -4 },
{ -23338, 10, -4 },
{ 21753, 10, -4 },
{ -17986, 10, -4 },
{ -9508, 10, -4 },
{ -3306, 10, -4 },
{ 6756, 10, -4 },
{ 13635, 10, -4 },
{ 6694, 10, -4 },
{ 6735, 10, -4 },
{ -6396, 10, -4 },
{ 1694, 10, -4 },
{ -3348, 10, -4 },
{ 7572, 10, -4 },
{ -4184, 10, -4 },
{ 16735, 10, -4 },
{ -15907, 10, -4 },
{ 343, 10, -4 },
{ 3783, 10, -4 },
{ -2629, 10, -4 },
{ 31717, 10, -4 },
{ 811, 10, -4 },
{ -12481, 10, -4 },
{ -15453, 10, -4 },
{ -5601, 10, -4 },
{ -18893, 10, -4 },
{ -21866, 10, -4 },
{ -18426, 10, -4 },
{ -31717, 10, -4 },
{ 15092, 10, -4 },
{ -1078, 10, -3 },
{ 2556, 10, -4 },
{ 11216, 10, -4 },
{ 12588, 10, -4 },
{ -92, 10, -2 },
{ -7828, 10, -4 },
{ 832, 10, -4 },
{ 12131, 10, -4 },
{ 7759, 10, -4 },
{ -29235, 10, -4 },
{ 31705, 10, -4 },
{ 37917, 10, -4 },
{ 3173, 10, -3 },
{ 15767, 10, -4 },
{ 1761, 10, -3 },
{ 6919, 10, -4 },
{ -14613, 10, -4 },
{ -3469, 10, -4 },
{ -25001, 10, -4 },
{ -25841, 10, -4 },
{ -12604, 10, -4 },
{ -16293, 10, -4 },
{ -24248, 10, -4 },
{ -32781, 10, -4 },
{ -37825, 10, -4 },
{ -30653, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
21,
22,
22,
24,
25,
26,
26
},
aid2 {
32,
18,
19,
10,
24,
25,
27,
28,
27,
28
}
}
}
}
}
},
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 { 779, 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 3
},
{
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 '00000371E07B38004000000000000000000000005801600000003000
00000580000000010000001E04100800000DA8C5D806B20883C00608880221D218008200006000
100888818804880A603EA8953195600066B600B888071888C08EC0000000000000008000000000
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-[[2-amino-2-(4-isopropylphenyl)acetyl]amino]-6-m
ethoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyl
ic 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-[[2-amino-1-oxo-2-(4-propan-2-ylphenyl)ethyl]ami
no]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-c
arboxylic 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-[[2-amino-2-(4-propan-2-ylphenyl)a
cetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]he
ptane-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-[[2-amino-2-(4-propan-2-ylphenyl)acetyl]amino]-6
-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbox
ylic 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-[[2-azanyl-2-(4-propan-2-ylphenyl)ethanoyl]amino
]-6-methoxycarbonyl-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]hep
tane-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-[(2-amino-2-p-cumenyl-acetyl)amino]-6-carbometho
xy-7-keto-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/C21H27N3O6S/c1-10(2)11-6-8-12(9-7-11)13(22)15(25)
23-21(19(29)30-5)17(28)24-14(16(26)27)20(3,4)31-18(21)24/h6-10,13-14,18H,22H2,
1-5H3,(H,23,25)(H,26,27)/t13?,14-,18+,21?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PBYPIWJUKLVXSD-JASLPKBKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -7, 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 "449.16205676"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H27N3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "449.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=CC=C(C=C1)C(C(=O)NC2(C3N(C2=O)C(C(S3)(C)C)C(=O)O)C
(=O)OC)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=CC=C(C=C1)C(C(=O)NC2([C@@H]3N(C2=O)[C@H](C(S3)(C)C
)C(=O)O)C(=O)OC)N"
},
{
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 { 164, 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 "449.16205676"
}
},
count {
heavy-atom 31,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}