PC-Compounds ::= {
{
id {
id cid 70511206
},
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
},
element {
s,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
10,
11,
13,
17,
36,
17,
19,
9,
11,
13,
12,
19,
35,
19,
41,
42,
10,
14,
17,
15,
16,
12,
25,
13,
26,
18,
27,
28,
29,
30,
31,
32,
33,
34,
20,
21,
22,
37,
23,
38,
24,
39,
24,
40,
43
},
order {
single,
single,
double,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 14,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 6,
bottom 12,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 11,
bottom 13,
below 26,
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
},
conformers {
{
x {
{ 69363, 10, -4 },
{ 42713, 10, -4 },
{ 87429, 10, -4 },
{ 81521, 10, -4 },
{ 3044, 10, -3 },
{ 59852, 10, -4 },
{ 42713, 10, -4 },
{ 25992, 10, -4 },
{ 69363, 10, -4 },
{ 75241, 10, -4 },
{ 59852, 10, -4 },
{ 4977, 10, -3 },
{ 4977, 10, -3 },
{ 66273, 10, -4 },
{ 83331, 10, -4 },
{ 84854, 10, -4 },
{ 77453, 10, -4 },
{ 68352, 10, -4 },
{ 33048, 10, -4 },
{ 77862, 10, -4 },
{ 60921, 10, -4 },
{ 79942, 10, -4 },
{ 63, 10, -1 },
{ 7251, 10, -3 },
{ 5854, 10, -3 },
{ 5216, 10, -3 },
{ 61387, 10, -4 },
{ 72464, 10, -4 },
{ 86975, 10, -4 },
{ 88347, 10, -4 },
{ 79687, 10, -4 },
{ 83145, 10, -4 },
{ 90813, 10, -4 },
{ 86562, 10, -4 },
{ 4433, 10, -3 },
{ 90896, 10, -4 },
{ 8247, 10, -3 },
{ 55024, 10, -4 },
{ 85838, 10, -4 },
{ 58392, 10, -4 },
{ 2, 10, 0 },
{ 27609, 10, -4 },
{ 73799, 10, -4 }
},
y {
{ 20248, 10, -4 },
{ 31, 10, -4 },
{ -1113, 10, -4 },
{ -10945, 10, -4 },
{ 12062, 10, -4 },
{ 7158, 10, -4 },
{ 24285, 10, -4 },
{ 28802, 10, -4 },
{ 4068, 10, -4 },
{ 12158, 10, -4 },
{ 17158, 10, -4 },
{ 17199, 10, -4 },
{ 7116, 10, -4 },
{ -5443, 10, -4 },
{ 18036, 10, -4 },
{ 9401, 10, -4 },
{ -181, 10, -3 },
{ -15224, 10, -4 },
{ 21716, 10, -4 },
{ -18315, 10, -4 },
{ -21916, 10, -4 },
{ -28096, 10, -4 },
{ -31697, 10, -4 },
{ -34787, 10, -4 },
{ 25556, 10, -4 },
{ 2292, 10, -3 },
{ -1626, 10, -4 },
{ -5767, 10, -4 },
{ 1302, 10, -3 },
{ 2168, 10, -3 },
{ 23051, 10, -4 },
{ 3442, 10, -4 },
{ 7692, 10, -4 },
{ 15361, 10, -4 },
{ 3027, 10, -3 },
{ -6253, 10, -4 },
{ -14166, 10, -4 },
{ -2, 10, 0 },
{ -30012, 10, -4 },
{ -35846, 10, -4 },
{ 2721, 10, -3 },
{ 34787, 10, -4 },
{ -40852, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
11,
12,
18,
18,
20,
21,
22,
23
},
aid2 {
17,
25,
7,
20,
21,
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 { 576, 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 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 4
},
{
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
00000580000000010000001E04100800000CA8C5D804B30883C00208880221D218000200006000
100888818800888A603AA09131946000249602B8880798C8E08E80000000000000000000000000
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)-2-benzyl-3,3-dimethyl-7-oxo-6-ureido-4-thia-1-a
zabicyclo[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-(carbamoylamino)-3,3-dimethyl-7-oxo-2-(phenyl
methyl)-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)-2-benzyl-6-(carbamoylamino
)-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,6R)-2-benzyl-6-(carbamoylamino)-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,6R)-6-(aminocarbonylamino)-3,3-dimethyl-7-oxidanyli
dene-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,6R)-2-benzyl-7-keto-3,3-dimethyl-6-ureido-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/C16H19N3O4S/c1-15(2)16(13(21)22,8-9-6-4-3-5-7-9)1
9-11(20)10(12(19)24-15)18-14(17)23/h3-7,10,12H,8H2,1-2H3,(H,21,22)(H3,17,18,23
)/t10-,12-,16+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UNZMKJKXVFAGFA-SIVJFFJCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 9, 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 "349.10962727"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H19N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "349.4"
},
{
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)NC(=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)NC(=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 { 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 "349.10962727"
}
},
count {
heavy-atom 24,
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
}
}
}