PC-Compounds ::= {
{
id {
id cid 64725
},
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
8,
9,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
35,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
51,
51,
51,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
64,
65,
66
},
aid2 {
19,
21,
20,
22,
27,
28,
33,
87,
34,
88,
33,
34,
35,
36,
37,
39,
38,
40,
19,
23,
27,
20,
24,
28,
25,
35,
85,
26,
36,
86,
51,
53,
107,
52,
54,
108,
25,
67,
26,
68,
23,
29,
30,
24,
31,
32,
33,
69,
34,
70,
27,
71,
28,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
37,
38,
89,
90,
91,
92,
41,
43,
42,
44,
45,
93,
46,
94,
47,
95,
48,
96,
49,
97,
50,
98,
49,
99,
50,
100,
101,
102,
52,
103,
104,
105,
106,
55,
109,
110,
56,
111,
112,
57,
59,
58,
60,
61,
113,
62,
114,
63,
115,
64,
116,
65,
117,
66,
118,
65,
119,
66,
120,
121,
122
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
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,
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,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
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,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 1,
top 13,
bottom 25,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 14,
bottom 26,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 13,
top 33,
bottom 21,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 14,
top 34,
bottom 22,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 15,
top 19,
bottom 27,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 16,
top 20,
bottom 28,
below 72,
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122
},
conformers {
{
x {
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{ 156859, 10, -4 },
{ 130209, 10, -4 },
{ 130209, 10, -4 },
{ 153258, 10, -4 },
{ 153258, 10, -4 },
{ 169731, 10, -4 },
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{ 117937, 10, -4 },
{ 117937, 10, -4 },
{ 103824, 10, -4 },
{ 103824, 10, -4 },
{ 147349, 10, -4 },
{ 147349, 10, -4 },
{ 130209, 10, -4 },
{ 130209, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 147349, 10, -4 },
{ 147349, 10, -4 },
{ 162737, 10, -4 },
{ 162737, 10, -4 },
{ 156859, 10, -4 },
{ 156859, 10, -4 },
{ 137266, 10, -4 },
{ 137266, 10, -4 },
{ 137266, 10, -4 },
{ 137266, 10, -4 },
{ 170827, 10, -4 },
{ 170827, 10, -4 },
{ 170827, 10, -4 },
{ 170827, 10, -4 },
{ 159949, 10, -4 },
{ 159949, 10, -4 },
{ 120545, 10, -4 },
{ 120545, 10, -4 },
{ 113488, 10, -4 },
{ 113488, 10, -4 },
{ 96767, 10, -4 },
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{ 3135, 10, -3 },
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{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 146036, 10, -4 },
{ 146036, 10, -4 },
{ 152475, 10, -4 },
{ 152475, 10, -4 },
{ 131535, 10, -4 },
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{ 174471, 10, -4 },
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{ 167183, 10, -4 },
{ 167183, 10, -4 },
{ 175843, 10, -4 },
{ 174471, 10, -4 },
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{ 131826, 10, -4 },
{ 155174, 10, -4 },
{ 155174, 10, -4 },
{ 118574, 10, -4 },
{ 110879, 10, -4 },
{ 118574, 10, -4 },
{ 110879, 10, -4 },
{ 85486, 10, -4 },
{ 105367, 10, -4 },
{ 105367, 10, -4 },
{ 85486, 10, -4 },
{ 74054, 10, -4 },
{ 93936, 10, -4 },
{ 93936, 10, -4 },
{ 74054, 10, -4 },
{ 78279, 10, -4 },
{ 78279, 10, -4 },
{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 20569, 10, -4 },
{ 16584, 10, -4 },
{ 25981, 10, -4 },
{ 28059, 10, -4 },
{ 42131, 10, -4 },
{ 46116, 10, -4 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 25981, 10, -4 },
{ 28059, 10, -4 },
{ 5404, 10, -3 },
{ 0, 10, 0 },
{ 25981, 10, -4 },
{ 28059, 10, -4 },
{ 5404, 10, -3 },
{ 0, 10, 0 },
{ 4001, 10, -3 },
{ 1403, 10, -3 }
},
y {
{ 133848, 10, -4 },
{ 39019, 10, -4 },
{ 113631, 10, -4 },
{ 18802, 10, -4 },
{ 100726, 10, -4 },
{ 5897, 10, -4 },
{ 106078, 10, -4 },
{ 11249, 10, -4 },
{ 125663, 10, -4 },
{ 30833, 10, -4 },
{ 139834, 10, -4 },
{ 45005, 10, -4 },
{ 120758, 10, -4 },
{ 25929, 10, -4 },
{ 137885, 10, -4 },
{ 43056, 10, -4 },
{ 97322, 10, -4 },
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{ 130758, 10, -4 },
{ 35929, 10, -4 },
{ 125758, 10, -4 },
{ 30929, 10, -4 },
{ 117668, 10, -4 },
{ 22839, 10, -4 },
{ 130799, 10, -4 },
{ 3597, 10, -3 },
{ 120716, 10, -4 },
{ 25887, 10, -4 },
{ 131636, 10, -4 },
{ 11988, 10, -3 },
{ 36807, 10, -4 },
{ 25051, 10, -4 },
{ 108157, 10, -4 },
{ 13328, 10, -4 },
{ 135317, 10, -4 },
{ 40487, 10, -4 },
{ 142402, 10, -4 },
{ 47573, 10, -4 },
{ 146919, 10, -4 },
{ 5209, 10, -3 },
{ 144351, 10, -4 },
{ 61744, 10, -4 },
{ 156573, 10, -4 },
{ 49522, 10, -4 },
{ 151437, 10, -4 },
{ 6883, 10, -3 },
{ 163659, 10, -4 },
{ 56608, 10, -4 },
{ 161091, 10, -4 },
{ 66261, 10, -4 },
{ 87322, 10, -4 },
{ 82322, 10, -4 },
{ 102322, 10, -4 },
{ 67322, 10, -4 },
{ 112322, 10, -4 },
{ 57322, 10, -4 },
{ 117322, 10, -4 },
{ 52322, 10, -4 },
{ 117322, 10, -4 },
{ 52322, 10, -4 },
{ 127322, 10, -4 },
{ 42322, 10, -4 },
{ 127322, 10, -4 },
{ 42322, 10, -4 },
{ 132322, 10, -4 },
{ 37322, 10, -4 },
{ 139156, 10, -4 },
{ 44327, 10, -4 },
{ 113284, 10, -4 },
{ 18454, 10, -4 },
{ 128433, 10, -4 },
{ 33603, 10, -4 },
{ 12662, 10, -3 },
{ 13528, 10, -3 },
{ 136652, 10, -4 },
{ 114864, 10, -4 },
{ 116236, 10, -4 },
{ 124896, 10, -4 },
{ 31791, 10, -4 },
{ 40451, 10, -4 },
{ 41822, 10, -4 },
{ 20035, 10, -4 },
{ 21407, 10, -4 },
{ 30067, 10, -4 },
{ 14387, 10, -3 },
{ 49041, 10, -4 },
{ 94829, 10, -4 },
{ 0, 10, 0 },
{ 145948, 10, -4 },
{ 148027, 10, -4 },
{ 51119, 10, -4 },
{ 53198, 10, -4 },
{ 138366, 10, -4 },
{ 63336, 10, -4 },
{ 158166, 10, -4 },
{ 43536, 10, -4 },
{ 149844, 10, -4 },
{ 74815, 10, -4 },
{ 169644, 10, -4 },
{ 55015, 10, -4 },
{ 165484, 10, -4 },
{ 70654, 10, -4 },
{ 81496, 10, -4 },
{ 88399, 10, -4 },
{ 88148, 10, -4 },
{ 81246, 10, -4 },
{ 100422, 10, -4 },
{ 69222, 10, -4 },
{ 96496, 10, -4 },
{ 103399, 10, -4 },
{ 73148, 10, -4 },
{ 66246, 10, -4 },
{ 114222, 10, -4 },
{ 55422, 10, -4 },
{ 114222, 10, -4 },
{ 55422, 10, -4 },
{ 130422, 10, -4 },
{ 39222, 10, -4 },
{ 130422, 10, -4 },
{ 39222, 10, -4 },
{ 138522, 10, -4 },
{ 31122, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
20,
23,
24,
25,
26,
39,
39,
40,
40,
41,
42,
43,
44,
45,
46,
47,
48,
55,
55,
56,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
aid2 {
67,
68,
33,
34,
15,
16,
41,
43,
42,
44,
45,
46,
47,
48,
49,
50,
49,
50,
57,
59,
58,
60,
61,
62,
63,
64,
65,
66,
65,
66
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 718, 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 "2021.10.14"
},
value ival 14
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 17
},
{
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 "2021.10.14"
},
value binary '00000371F07FBC0060000000000000000000000058B162C000003060
C180058B000000015400001E04100800000C2CE5D806B20E83C00608880221D218028208006020
10088881CE0C880E663AA4B13F977828E4D611B8A80790C0000E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N
'-dibenzylethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl
)amino]-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 "2021.10.14"
},
value sval "N,N
'-bis(phenylmethyl)ethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(1-oxo-
2-phenoxyethyl)amino]-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 "2021.10.14"
},
value sval "N,N'-dibenzylethane-1,2-diamine;(2S<
/I>,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-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 "2021.10.14"
},
value sval "N,N
'-dibenzylethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl
)amino]-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 "2021.10.14"
},
value sval "N,N
'-bis(phenylmethyl)ethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-7-oxidanylidene-
6-(2-phenoxyethanoylamino)-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 "2021.10.14"
},
value sval "benzyl-[2-(benzylamino)ethyl]amine;(2S,5R,6R)-7-keto-3,3-d
imethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxy
lic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13
(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-1
4-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,1
1-14H2/t2*11-,12+,14-;/m11./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BBTOYUUSUQNIIY-ANPZCEIESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "940.34993435"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C48H56N6O10S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "941.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.CC1(C(N2C
(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O
)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=
C1)CNCCNCC2=CC=CC=C2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 267, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "940.34993435"
}
},
count {
heavy-atom 66,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}