PC-Compounds ::= {
{
id {
id cid 70523659
},
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,
59,
60
},
element {
i,
s,
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
16,
17,
17,
17,
19,
20,
20,
20,
21,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
34,
11,
12,
15,
18,
21,
18,
19,
23,
34,
23,
11,
13,
15,
14,
19,
45,
14,
36,
13,
16,
17,
18,
37,
15,
38,
39,
40,
41,
42,
43,
44,
20,
22,
23,
46,
24,
47,
48,
25,
26,
27,
28,
29,
49,
30,
50,
32,
51,
33,
52,
31,
53,
31,
54,
55,
35,
56,
35,
57,
58,
59,
60
},
order {
single,
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 9,
bottom 14,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 18,
bottom 12,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 11,
bottom 15,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 22,
bottom 23,
below 46,
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,
59,
60
},
conformers {
{
x {
{ 40097, 10, -4 },
{ 92365, 10, -4 },
{ 65715, 10, -4 },
{ 88764, 10, -4 },
{ 105236, 10, -4 },
{ 53442, 10, -4 },
{ 44545, 10, -4 },
{ 61266, 10, -4 },
{ 82854, 10, -4 },
{ 65715, 10, -4 },
{ 82854, 10, -4 },
{ 98242, 10, -4 },
{ 92365, 10, -4 },
{ 72771, 10, -4 },
{ 72771, 10, -4 },
{ 106333, 10, -4 },
{ 106333, 10, -4 },
{ 95455, 10, -4 },
{ 5605, 10, -3 },
{ 48994, 10, -4 },
{ 91854, 10, -4 },
{ 39329, 10, -4 },
{ 51602, 10, -4 },
{ 85162, 10, -4 },
{ 32273, 10, -4 },
{ 36721, 10, -4 },
{ 88252, 10, -4 },
{ 75381, 10, -4 },
{ 22608, 10, -4 },
{ 27056, 10, -4 },
{ 2, 10, 0 },
{ 81561, 10, -4 },
{ 6869, 10, -3 },
{ 47153, 10, -4 },
{ 7178, 10, -3 },
{ 81542, 10, -4 },
{ 87981, 10, -4 },
{ 67041, 10, -4 },
{ 109977, 10, -4 },
{ 111349, 10, -4 },
{ 102688, 10, -4 },
{ 102688, 10, -4 },
{ 111349, 10, -4 },
{ 109977, 10, -4 },
{ 67332, 10, -4 },
{ 47377, 10, -4 },
{ 95671, 10, -4 },
{ 97328, 10, -4 },
{ 3389, 10, -3 },
{ 41096, 10, -4 },
{ 94317, 10, -4 },
{ 73465, 10, -4 },
{ 18233, 10, -4 },
{ 2544, 10, -3 },
{ 14008, 10, -4 },
{ 83477, 10, -4 },
{ 62625, 10, -4 },
{ 52767, 10, -4 },
{ 5072, 10, -3 },
{ 67631, 10, -4 }
},
y {
{ 5452, 10, -3 },
{ 12487, 10, -4 },
{ -7731, 10, -4 },
{ -20636, 10, -4 },
{ -15283, 10, -4 },
{ 4301, 10, -4 },
{ 3778, 10, -3 },
{ 33263, 10, -4 },
{ -604, 10, -4 },
{ 16524, 10, -4 },
{ 9396, 10, -4 },
{ 4396, 10, -4 },
{ -3694, 10, -4 },
{ 9438, 10, -4 },
{ -645, 10, -4 },
{ 10274, 10, -4 },
{ -1481, 10, -4 },
{ -13204, 10, -4 },
{ 13955, 10, -4 },
{ 21041, 10, -4 },
{ -30146, 10, -4 },
{ 18472, 10, -4 },
{ 30695, 10, -4 },
{ -37578, 10, -4 },
{ 25558, 10, -4 },
{ 8818, 10, -4 },
{ -47088, 10, -4 },
{ -35499, 10, -4 },
{ 2299, 10, -3 },
{ 625, 10, -3 },
{ 13336, 10, -4 },
{ -5452, 10, -3 },
{ -4293, 10, -3 },
{ 47434, 10, -4 },
{ -52441, 10, -4 },
{ 17794, 10, -4 },
{ -8078, 10, -4 },
{ 7071, 10, -4 },
{ 5258, 10, -4 },
{ 13919, 10, -4 },
{ 1529, 10, -3 },
{ -6497, 10, -4 },
{ -5126, 10, -4 },
{ 3535, 10, -4 },
{ 22509, 10, -4 },
{ 15055, 10, -4 },
{ -35032, 10, -4 },
{ -27236, 10, -4 },
{ 31543, 10, -4 },
{ 4425, 10, -4 },
{ -48377, 10, -4 },
{ -29602, 10, -4 },
{ 27383, 10, -4 },
{ 265, 10, -4 },
{ 11743, 10, -4 },
{ -60416, 10, -4 },
{ -41641, 10, -4 },
{ 44802, 10, -4 },
{ 52506, 10, -4 },
{ -57048, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
13,
14,
20,
22,
22,
24,
24,
25,
26,
27,
28,
29,
30,
32,
33
},
aid2 {
36,
18,
10,
23,
25,
26,
27,
28,
29,
30,
32,
33,
31,
31,
35,
35
}
}
}
}
}
},
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 { 827, 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 7
},
{
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 10
},
{
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 '00000371E07B38004002000000000000000000005801600000003060
00000580000000014000001E04300000000D28E5D806B20883C00408880221D218000200006000
100888818808880A663EA8B53997300026F601B8A80798C8E08E80000000000000000000000000
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)-6-[[3-(iodomethoxy)-3-oxo-2-phenyl-propanoyl]amino]-3,3-dimethyl-7-ox
o-4-thia-1-azabicyclo[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)-6-[[3-(iodomethoxy)-1,3-dioxo-2-phenylpropyl]amino
]-3,3-dimethyl-7-oxo-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)-6-[[3-(iodomethoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-
dimethyl-7-oxo-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)-6-[[3-(iodomethoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo
-4-thia-1-azabicyclo[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)-6-[[3-(iodanylmethoxy)-3-oxidanylidene-2-phenyl-propanoyl]amino]-3,3-
dimethyl-7-oxidanylidene-4-thia-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)-6-[[3-(iodomethoxy)-3-keto-2-phenyl-propanoyl]amin
o]-7-keto-3,3-dimethyl-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/C25H25IN2O6S/c1-25(2)19(24(32)33-13-15-9-5-3-6-10
-15)28-21(30)18(22(28)35-25)27-20(29)17(23(31)34-14-26)16-11-7-4-8-12-16/h3-12
,17-19,22H,13-14H2,1-2H3,(H,27,29)/t17?,18?,19-,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FIXOOXXYVMVRSR-UEWYOLLUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 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 "608.04781"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H25IN2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "608.4"
},
{
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)C(C3=CC=CC=C3)C(=O)OCI)C(=O)OCC4
=CC=CC=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@@H](N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCI)
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 { 127, 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 "608.04781"
}
},
count {
heavy-atom 35,
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
}
}
}