PC-Compounds ::= {
{
id {
id cid 70508243
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
14,
15,
15,
15,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32
},
aid2 {
9,
11,
13,
16,
20,
16,
18,
9,
10,
13,
12,
18,
41,
17,
12,
33,
11,
16,
17,
14,
15,
13,
34,
35,
36,
37,
38,
39,
40,
19,
21,
42,
43,
22,
44,
45,
23,
24,
25,
26,
27,
46,
28,
47,
29,
48,
30,
49,
31,
50,
31,
51,
32,
52,
32,
53,
54,
55
},
order {
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 6,
bottom 12,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 16,
bottom 11,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 13,
bottom 9,
below 34,
parity counterclockwise,
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
},
conformers {
{
x {
{ 92365, 10, -4 },
{ 65715, 10, -4 },
{ 9941, 10, -3 },
{ 11043, 10, -3 },
{ 53442, 10, -4 },
{ 82854, 10, -4 },
{ 65715, 10, -4 },
{ 86184, 10, -4 },
{ 82854, 10, -4 },
{ 92365, 10, -4 },
{ 98242, 10, -4 },
{ 72771, 10, -4 },
{ 72771, 10, -4 },
{ 106333, 10, -4 },
{ 107855, 10, -4 },
{ 100455, 10, -4 },
{ 89274, 10, -4 },
{ 5605, 10, -3 },
{ 48994, 10, -4 },
{ 1075, 10, -2 },
{ 39329, 10, -4 },
{ 106454, 10, -4 },
{ 32273, 10, -4 },
{ 36721, 10, -4 },
{ 97319, 10, -4 },
{ 114545, 10, -4 },
{ 22608, 10, -4 },
{ 27056, 10, -4 },
{ 96274, 10, -4 },
{ 113499, 10, -4 },
{ 2, 10, 0 },
{ 104364, 10, -4 },
{ 81542, 10, -4 },
{ 67041, 10, -4 },
{ 109977, 10, -4 },
{ 111349, 10, -4 },
{ 102688, 10, -4 },
{ 106146, 10, -4 },
{ 113815, 10, -4 },
{ 109564, 10, -4 },
{ 67332, 10, -4 },
{ 5408, 10, -3 },
{ 46385, 10, -4 },
{ 11346, 10, -3 },
{ 110218, 10, -4 },
{ 3389, 10, -3 },
{ 41096, 10, -4 },
{ 92303, 10, -4 },
{ 120209, 10, -4 },
{ 18233, 10, -4 },
{ 2544, 10, -3 },
{ 9061, 10, -3 },
{ 118515, 10, -4 },
{ 14008, 10, -4 },
{ 103716, 10, -4 }
},
y {
{ 27323, 10, -4 },
{ 7106, 10, -4 },
{ -4681, 10, -4 },
{ 5962, 10, -4 },
{ 19137, 10, -4 },
{ 14233, 10, -4 },
{ 3136, 10, -3 },
{ -7879, 10, -4 },
{ 24233, 10, -4 },
{ 11142, 10, -4 },
{ 19233, 10, -4 },
{ 24274, 10, -4 },
{ 14191, 10, -4 },
{ 2511, 10, -3 },
{ 16476, 10, -4 },
{ 5265, 10, -4 },
{ 1632, 10, -4 },
{ 28791, 10, -4 },
{ 35877, 10, -4 },
{ -10558, 10, -4 },
{ 33309, 10, -4 },
{ -20504, 10, -4 },
{ 40394, 10, -4 },
{ 23655, 10, -4 },
{ -24571, 10, -4 },
{ -26382, 10, -4 },
{ 37826, 10, -4 },
{ 21086, 10, -4 },
{ -34516, 10, -4 },
{ -36327, 10, -4 },
{ 28172, 10, -4 },
{ -40394, 10, -4 },
{ 32631, 10, -4 },
{ 21907, 10, -4 },
{ 20095, 10, -4 },
{ 28755, 10, -4 },
{ 30126, 10, -4 },
{ 10516, 10, -4 },
{ 14767, 10, -4 },
{ 22436, 10, -4 },
{ 37345, 10, -4 },
{ 39423, 10, -4 },
{ 41501, 10, -4 },
{ -12267, 10, -4 },
{ -4986, 10, -4 },
{ 4638, 10, -3 },
{ 19262, 10, -4 },
{ -20927, 10, -4 },
{ -2386, 10, -3 },
{ 42219, 10, -4 },
{ 15101, 10, -4 },
{ -37038, 10, -4 },
{ -39971, 10, -4 },
{ 2658, 10, -3 },
{ -4656, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
12,
21,
21,
22,
22,
23,
24,
25,
26,
27,
28,
29,
30
},
aid2 {
33,
17,
7,
23,
24,
25,
26,
27,
28,
29,
30,
31,
31,
32,
32
}
}
}
}
}
},
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 { 809, 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 1
},
{
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 '00000371E07B38004000000000000000000000005801600000003060
00000580000000014000001E04100000000CA8E5D806B20883C00408980621D218000200006000
100888818808880AE63AA0B53997300024D601B8A80F98C8A08E80000000000000000000000000
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 "benzyl
(2S,5R,6S)-2-cyano-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azab
icyclo[3.2.0]heptane-2-carboxylate"
},
{
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)-2-cyano-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenylet
hyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (phenylmethyl)
ester"
},
{
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 "benzyl
(2S,5R,6S)-2-cyano-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl
)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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 "benzyl
(2S,5R,6S)-2-cyano-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azab
icyclo[3.2.0]heptane-2-carboxylate"
},
{
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 "(phenylmethyl)
(2S,5R,6S)-2-cyano-3,3-dimethyl-7-oxidanylidene-6-(2-phenylethanoylamino)-4-t
hia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
},
{
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)-2-cyano-7-keto-3,3-dimethyl-6-[(2-phenylacetyl)
amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid benzyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H23N3O4S/c1-23(2)24(15-25,22(30)31-14-17-11-7-
4-8-12-17)27-20(29)19(21(27)32-23)26-18(28)13-16-9-5-3-6-10-16/h3-12,19,21H,13
-14H2,1-2H3,(H,26,28)/t19-,21+,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DGZIITBQKGOYIO-LEEZEASISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "449.14092740"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H23N3O4S"
},
{
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 "CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)(C#N)C(=O)OCC4=CC=C
C=C4)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)CC3=CC=CC=C3)(C#N)C(=
O)OCC4=CC=CC=C4)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 { 125, 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 "449.14092740"
}
},
count {
heavy-atom 32,
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
}
}
}