PC-Compounds ::= {
{
id {
id cid 22817954
},
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
},
element {
s,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
12,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21
},
aid2 {
8,
9,
11,
15,
34,
15,
7,
9,
11,
10,
32,
33,
8,
12,
15,
13,
14,
10,
22,
11,
23,
16,
24,
25,
26,
27,
28,
29,
30,
31,
17,
18,
19,
35,
20,
36,
21,
37,
21,
38,
39
},
order {
single,
single,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 8,
bottom 12,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 5,
bottom 10,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 9,
bottom 11,
below 23,
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
},
conformers {
{
x {
{ 52642, 10, -4 },
{ 25992, 10, -4 },
{ 70708, 10, -4 },
{ 648, 10, -2 },
{ 43131, 10, -4 },
{ 25992, 10, -4 },
{ 52642, 10, -4 },
{ 5852, 10, -3 },
{ 43131, 10, -4 },
{ 33048, 10, -4 },
{ 33048, 10, -4 },
{ 49552, 10, -4 },
{ 6661, 10, -3 },
{ 68132, 10, -4 },
{ 60732, 10, -4 },
{ 51631, 10, -4 },
{ 44199, 10, -4 },
{ 61141, 10, -4 },
{ 46278, 10, -4 },
{ 6322, 10, -3 },
{ 55789, 10, -4 },
{ 41819, 10, -4 },
{ 27318, 10, -4 },
{ 44666, 10, -4 },
{ 55743, 10, -4 },
{ 70254, 10, -4 },
{ 71626, 10, -4 },
{ 62966, 10, -4 },
{ 66423, 10, -4 },
{ 74092, 10, -4 },
{ 69841, 10, -4 },
{ 2, 10, 0 },
{ 27609, 10, -4 },
{ 74175, 10, -4 },
{ 38303, 10, -4 },
{ 65749, 10, -4 },
{ 41671, 10, -4 },
{ 69117, 10, -4 },
{ 57078, 10, -4 }
},
y {
{ 22506, 10, -4 },
{ 2289, 10, -4 },
{ 1146, 10, -4 },
{ -8687, 10, -4 },
{ 9416, 10, -4 },
{ 26543, 10, -4 },
{ 6326, 10, -4 },
{ 14416, 10, -4 },
{ 19416, 10, -4 },
{ 19458, 10, -4 },
{ 9375, 10, -4 },
{ -3184, 10, -4 },
{ 20294, 10, -4 },
{ 1166, 10, -3 },
{ 448, 10, -4 },
{ -12966, 10, -4 },
{ -19657, 10, -4 },
{ -16056, 10, -4 },
{ -29439, 10, -4 },
{ -25838, 10, -4 },
{ -32529, 10, -4 },
{ 27814, 10, -4 },
{ 17091, 10, -4 },
{ 633, 10, -4 },
{ -3509, 10, -4 },
{ 15278, 10, -4 },
{ 23938, 10, -4 },
{ 2531, 10, -3 },
{ 57, 10, -2 },
{ 9951, 10, -4 },
{ 1762, 10, -3 },
{ 24951, 10, -4 },
{ 32529, 10, -4 },
{ -3994, 10, -4 },
{ -17741, 10, -4 },
{ -11907, 10, -4 },
{ -33587, 10, -4 },
{ -27753, 10, -4 },
{ -38593, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
9,
10,
16,
16,
17,
18,
19,
20
},
aid2 {
15,
22,
6,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 476, 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 5
},
{
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 3
},
{
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 '00000371E07330004000000000000000000000005801600000003000
00000580000000010000001E04100800000CA8C5D804B20883400208880221D218000200006000
100888818800880A603AA09131946000249600B8880798C8E08E80000000000000000000000000
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)-6-amino-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-az
abicyclo[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)-6-amino-3,3-dimethyl-7-oxo-2-(phenylmethyl)-4-t
hia-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)-6-amino-2-benzyl-3,3-dimet
hyl-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,6R)-6-amino-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-az
abicyclo[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)-6-azanyl-3,3-dimethyl-7-oxidanylidene-2-(phenyl
methyl)-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)-6-amino-2-benzyl-7-keto-3,3-dimethyl-4-thia-1-a
zabicyclo[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/C15H18N2O3S/c1-14(2)15(13(19)20,8-9-6-4-3-5-7-9)1
7-11(18)10(16)12(17)21-14/h3-7,10,12H,8,16H2,1-2H3,(H,19,20)/t10-,12-,15+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MBIPSPUYLPJHOD-HCKVZZMMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "306.10381361"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H18N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "306.4"
},
{
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)N)(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)N)(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 { 109, 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 "306.10381361"
}
},
count {
heavy-atom 21,
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
}
}
}