PC-Compounds ::= {
{
id {
id cid 70547373
},
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
},
element {
s,
o,
o,
o,
o,
n,
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,
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29
},
aid2 {
8,
9,
12,
13,
43,
16,
44,
16,
7,
8,
12,
9,
11,
16,
10,
30,
14,
15,
12,
13,
31,
17,
18,
32,
19,
33,
34,
35,
36,
37,
38,
39,
20,
22,
21,
23,
40,
41,
42,
24,
45,
25,
46,
26,
47,
27,
48,
28,
49,
29,
50,
28,
51,
29,
52,
53,
54
},
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 9,
bottom 11,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 6,
bottom 10,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 12,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 10,
bottom 19,
below 33,
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
},
conformers {
{
x {
{ 6069, 10, -3 },
{ 3404, 10, -3 },
{ 24375, 10, -4 },
{ 47818, 10, -4 },
{ 59678, 10, -4 },
{ 51179, 10, -4 },
{ 6069, 10, -3 },
{ 51179, 10, -4 },
{ 66567, 10, -4 },
{ 41096, 10, -4 },
{ 6878, 10, -3 },
{ 41096, 10, -4 },
{ 3404, 10, -3 },
{ 74658, 10, -4 },
{ 74658, 10, -4 },
{ 57599, 10, -4 },
{ 72848, 10, -4 },
{ 78483, 10, -4 },
{ 36648, 10, -4 },
{ 66969, 10, -4 },
{ 81239, 10, -4 },
{ 82792, 10, -4 },
{ 85429, 10, -4 },
{ 71037, 10, -4 },
{ 90942, 10, -4 },
{ 8686, 10, -3 },
{ 95132, 10, -4 },
{ 80983, 10, -4 },
{ 97888, 10, -4 },
{ 49866, 10, -4 },
{ 35366, 10, -4 },
{ 63961, 10, -4 },
{ 32423, 10, -4 },
{ 78302, 10, -4 },
{ 79673, 10, -4 },
{ 71013, 10, -4 },
{ 71013, 10, -4 },
{ 79673, 10, -4 },
{ 78302, 10, -4 },
{ 42633, 10, -4 },
{ 38265, 10, -4 },
{ 30662, 10, -4 },
{ 2, 10, 0 },
{ 45902, 10, -4 },
{ 60803, 10, -4 },
{ 76932, 10, -4 },
{ 86437, 10, -4 },
{ 8372, 10, -3 },
{ 67393, 10, -4 },
{ 92651, 10, -4 },
{ 93026, 10, -4 },
{ 99439, 10, -4 },
{ 83505, 10, -4 },
{ 103904, 10, -4 }
},
y {
{ 17887, 10, -4 },
{ -233, 10, -3 },
{ 19355, 10, -4 },
{ -9883, 10, -4 },
{ -17586, 10, -4 },
{ 4797, 10, -4 },
{ 1706, 10, -4 },
{ 14796, 10, -4 },
{ 9797, 10, -4 },
{ 14838, 10, -4 },
{ -4171, 10, -4 },
{ 4755, 10, -4 },
{ 21924, 10, -4 },
{ 15674, 10, -4 },
{ 3919, 10, -4 },
{ -7804, 10, -4 },
{ -13307, 10, -4 },
{ -1752, 10, -4 },
{ 31578, 10, -4 },
{ -21397, 10, -4 },
{ 786, 10, -3 },
{ -14352, 10, -4 },
{ -8946, 10, -4 },
{ -30532, 10, -4 },
{ 1028, 10, -3 },
{ -23488, 10, -4 },
{ -6526, 10, -4 },
{ -31578, 10, -4 },
{ 3086, 10, -4 },
{ 23195, 10, -4 },
{ 12471, 10, -4 },
{ -8073, 10, -4 },
{ 15938, 10, -4 },
{ 10658, 10, -4 },
{ 19319, 10, -4 },
{ 2069, 10, -3 },
{ -1097, 10, -4 },
{ 274, 10, -4 },
{ 8935, 10, -4 },
{ 2996, 10, -3 },
{ 37563, 10, -4 },
{ 33194, 10, -4 },
{ 23748, 10, -4 },
{ -1578, 10, -3 },
{ -20749, 10, -4 },
{ 1232, 10, -3 },
{ -9336, 10, -4 },
{ -14906, 10, -4 },
{ -35548, 10, -4 },
{ 16239, 10, -4 },
{ -24136, 10, -4 },
{ -10986, 10, -4 },
{ -37241, 10, -4 },
{ 4586, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
10,
13,
17,
17,
18,
18,
20,
21,
22,
23,
24,
25,
26,
27
},
aid2 {
16,
30,
13,
3,
20,
22,
21,
23,
24,
25,
26,
27,
28,
29,
28,
29
}
}
}
}
}
},
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 { 637, 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 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 '00000371E07A38004000000000000000000000005801600000003060
00000580000000014000001E04000800000D9CE5D806B20883000208880221D218000200006000
100888018800880A303EA0913184600026A600B8880798C8E08E80000000000000000000000000
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-benzhydryl-6-(1-hydroxyethyl)-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,6R)-2-(diphenylmethyl)-6-(1-hydroxyethyl)-3,3-dimet
hyl-7-oxo-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-benzhydryl-6-(1-hydroxye
thyl)-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-benzhydryl-6-(1-hydroxyethyl)-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)-2-(diphenylmethyl)-6-(1-hydroxyethyl)-3,3-dimet
hyl-7-oxidanylidene-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-benzhydryl-6-(1-hydroxyethyl)-7-keto-3,3-dime
thyl-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/C23H25NO4S/c1-14(25)17-19(26)24-20(17)29-22(2,3)2
3(24,21(27)28)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,17-18,20,25H,1-3H3,
(H,27,28)/t14?,17-,20-,23+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XDRVBDLQDQYIPE-BBJNBGLSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "411.15042945"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H25NO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1C2N(C1=O)C(C(S2)(C)C)(C(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)
O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC([C@H]1[C@@H]2N(C1=O)[C@@](C(S2)(C)C)(C(C3=CC=CC=C3)C4=C
C=CC=C4)C(=O)O)O"
},
{
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 { 103, 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 "411.15042945"
}
},
count {
heavy-atom 29,
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
}
}
}