PC-Compounds ::= {
{
id {
id cid 70483059
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
9,
10,
12,
14,
21,
17,
38,
17,
8,
9,
12,
14,
36,
37,
10,
13,
17,
11,
25,
15,
16,
12,
14,
26,
18,
27,
28,
29,
30,
31,
32,
33,
34,
35,
19,
20,
22,
39,
23,
40,
41,
42,
43,
24,
44,
24,
45,
46
},
order {
single,
single,
double,
single,
single,
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,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 10,
bottom 13,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 6,
bottom 11,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 14,
bottom 12,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 7,
bottom 11,
below 29,
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
},
conformers {
{
x {
{ 6069, 10, -3 },
{ 3404, 10, -3 },
{ 36648, 10, -4 },
{ 78755, 10, -4 },
{ 72848, 10, -4 },
{ 51179, 10, -4 },
{ 24375, 10, -4 },
{ 6069, 10, -3 },
{ 51179, 10, -4 },
{ 66567, 10, -4 },
{ 41096, 10, -4 },
{ 41096, 10, -4 },
{ 57599, 10, -4 },
{ 3404, 10, -3 },
{ 74658, 10, -4 },
{ 7618, 10, -3 },
{ 6878, 10, -3 },
{ 59678, 10, -4 },
{ 69189, 10, -4 },
{ 52247, 10, -4 },
{ 29591, 10, -4 },
{ 71268, 10, -4 },
{ 54326, 10, -4 },
{ 63837, 10, -4 },
{ 49866, 10, -4 },
{ 35366, 10, -4 },
{ 52714, 10, -4 },
{ 63791, 10, -4 },
{ 29665, 10, -4 },
{ 78302, 10, -4 },
{ 79673, 10, -4 },
{ 71013, 10, -4 },
{ 74471, 10, -4 },
{ 8214, 10, -3 },
{ 77889, 10, -4 },
{ 2, 10, 0 },
{ 22758, 10, -4 },
{ 82222, 10, -4 },
{ 73796, 10, -4 },
{ 4635, 10, -3 },
{ 33984, 10, -4 },
{ 25216, 10, -4 },
{ 25198, 10, -4 },
{ 77165, 10, -4 },
{ 49719, 10, -4 },
{ 65126, 10, -4 }
},
y {
{ 1713, 10, -3 },
{ -3088, 10, -4 },
{ 3082, 10, -3 },
{ -4231, 10, -4 },
{ -14064, 10, -4 },
{ 4039, 10, -4 },
{ 18598, 10, -4 },
{ 949, 10, -4 },
{ 14039, 10, -4 },
{ 9039, 10, -4 },
{ 14081, 10, -4 },
{ 3998, 10, -4 },
{ -8561, 10, -4 },
{ 21166, 10, -4 },
{ 14917, 10, -4 },
{ 6283, 10, -4 },
{ -4929, 10, -4 },
{ -18343, 10, -4 },
{ -21433, 10, -4 },
{ -25034, 10, -4 },
{ 37906, 10, -4 },
{ -31214, 10, -4 },
{ -34816, 10, -4 },
{ -37906, 10, -4 },
{ 22437, 10, -4 },
{ 11714, 10, -4 },
{ -4744, 10, -4 },
{ -8886, 10, -4 },
{ 25559, 10, -4 },
{ 9901, 10, -4 },
{ 18561, 10, -4 },
{ 19933, 10, -4 },
{ 323, 10, -4 },
{ 4574, 10, -4 },
{ 12243, 10, -4 },
{ 22991, 10, -4 },
{ 12613, 10, -4 },
{ -9371, 10, -4 },
{ -17284, 10, -4 },
{ -23118, 10, -4 },
{ 42281, 10, -4 },
{ 42299, 10, -4 },
{ 33531, 10, -4 },
{ -3313, 10, -3 },
{ -38964, 10, -4 },
{ -4397, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
11,
14,
18,
18,
19,
20,
22,
23
},
aid2 {
17,
25,
14,
7,
19,
20,
22,
23,
24,
24
}
}
}
}
}
},
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 { 535, 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 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
00000580000000010000001E04100800000D88E5D806B20883400608880221D218000200006000
100888818800890A203EA0D13184600026B600B8880798C8E08E80000000000000000000000000
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,6S)-6-[amino(methoxy)methyl]-2-benzyl-3,3-dimethyl-
7-oxo-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,6S)-6-[amino(methoxy)methyl]-3,3-dimethyl-7-oxo-2-(
phenylmethyl)-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,6S)-6-[amino(methoxy)methyl]-2
-benzyl-3,3-dimethyl-7-oxo-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,6S)-6-[amino(methoxy)methyl]-2-benzyl-3,3-dimethyl-
7-oxo-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,6S)-6-[azanyl(methoxy)methyl]-3,3-dimethyl-7-oxidan
ylidene-2-(phenylmethyl)-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,6S)-6-[amino(methoxy)methyl]-2-benzyl-7-keto-3,3-di
methyl-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/C17H22N2O4S/c1-16(2)17(15(21)22,9-10-7-5-4-6-8-10
)19-13(20)11(12(18)23-3)14(19)24-16/h4-8,11-12,14H,9,18H2,1-3H3,(H,21,22)/t11-
,12?,14+,17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZRVPWCUDAGIYLT-AGTJRCRZSA-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 "350.13002836"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H22N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "350.4"
},
{
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(N)OC)(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@](N2[C@H](S1)[C@H](C2=O)C(N)OC)(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 { 118, 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 "350.13002836"
}
},
count {
heavy-atom 24,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}