PC-Compounds ::= {
{
id {
id cid 9574101
},
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
},
element {
o,
o,
o,
o,
o,
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,
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,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
23,
23,
23,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
33,
33,
33
},
aid2 {
21,
22,
24,
29,
24,
10,
69,
17,
19,
21,
12,
23,
52,
22,
25,
55,
34,
67,
68,
34,
12,
13,
14,
35,
21,
36,
15,
37,
38,
16,
39,
40,
18,
42,
43,
18,
44,
45,
20,
22,
41,
46,
47,
20,
48,
49,
50,
51,
24,
53,
54,
26,
56,
57,
27,
28,
30,
58,
31,
59,
33,
60,
61,
32,
62,
32,
63,
34,
64,
65,
66
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 7,
top 21,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 20,
bottom 22,
below 41,
parity clockwise,
type tetrahedral
},
planar {
left 10,
ltop -1,
lbottom 5,
right 34,
rtop 32,
rbottom 9,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 8, 10, 0 },
{ 84909, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 76248, 10, -4 },
{ 65, 10, -1 },
{ 55, 10, -1 },
{ 76248, 10, -4 },
{ 93569, 10, -4 },
{ 76248, 10, -4 },
{ 7, 10, 0 },
{ 65, 10, -1 },
{ 65, 10, -1 },
{ 8, 10, 0 },
{ 7, 10, 0 },
{ 85, 10, -1 },
{ 67588, 10, -4 },
{ 8, 10, 0 },
{ 55341, 10, -4 },
{ 57929, 10, -4 },
{ 7, 10, 0 },
{ 76248, 10, -4 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 84909, 10, -4 },
{ 84909, 10, -4 },
{ 76248, 10, -4 },
{ 93569, 10, -4 },
{ 25, 10, -1 },
{ 76248, 10, -4 },
{ 93569, 10, -4 },
{ 84909, 10, -4 },
{ 2, 10, 0 },
{ 84909, 10, -4 },
{ 638, 10, -2 },
{ 619, 10, -2 },
{ 6025, 10, -3 },
{ 6025, 10, -3 },
{ 85826, 10, -4 },
{ 78923, 10, -4 },
{ 72507, 10, -4 },
{ 64174, 10, -4 },
{ 71077, 10, -4 },
{ 8975, 10, -3 },
{ 8975, 10, -3 },
{ 78923, 10, -4 },
{ 85826, 10, -4 },
{ 49352, 10, -4 },
{ 53736, 10, -4 },
{ 59534, 10, -4 },
{ 5194, 10, -3 },
{ 519, 10, -2 },
{ 48923, 10, -4 },
{ 55826, 10, -4 },
{ 70879, 10, -4 },
{ 87029, 10, -4 },
{ 91014, 10, -4 },
{ 70879, 10, -4 },
{ 98938, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 70879, 10, -4 },
{ 98938, 10, -4 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 25369, 10, -4 },
{ 93569, 10, -4 },
{ 98938, 10, -4 },
{ 70879, 10, -4 }
},
y {
{ -30889, 10, -4 },
{ -1257, 10, -3 },
{ -5687, 10, -3 },
{ -3955, 10, -3 },
{ 6243, 10, -3 },
{ -22229, 10, -4 },
{ -3955, 10, -3 },
{ 243, 10, -3 },
{ 5243, 10, -3 },
{ 5243, 10, -3 },
{ -4821, 10, -3 },
{ -3955, 10, -3 },
{ -5687, 10, -3 },
{ -4821, 10, -3 },
{ -6553, 10, -3 },
{ -5687, 10, -3 },
{ -1257, 10, -3 },
{ -6553, 10, -3 },
{ -19641, 10, -4 },
{ -9982, 10, -4 },
{ -30889, 10, -4 },
{ -757, 10, -3 },
{ -4821, 10, -3 },
{ -4821, 10, -3 },
{ 743, 10, -3 },
{ 1743, 10, -3 },
{ 2243, 10, -3 },
{ 2243, 10, -3 },
{ -5687, 10, -3 },
{ 3243, 10, -3 },
{ 3243, 10, -3 },
{ 3743, 10, -3 },
{ -6553, 10, -3 },
{ 4743, 10, -3 },
{ -4821, 10, -3 },
{ -3418, 10, -3 },
{ -52885, 10, -4 },
{ -60855, 10, -4 },
{ -46089, 10, -4 },
{ -42104, 10, -4 },
{ -16344, 10, -4 },
{ -67651, 10, -4 },
{ -71636, 10, -4 },
{ -60855, 10, -4 },
{ -52885, 10, -4 },
{ -71636, 10, -4 },
{ -67651, 10, -4 },
{ -18036, 10, -4 },
{ -2563, 10, -3 },
{ -3993, 10, -4 },
{ -8377, 10, -4 },
{ -3418, 10, -3 },
{ -54316, 10, -4 },
{ -5033, 10, -3 },
{ 553, 10, -3 },
{ 1604, 10, -4 },
{ 8507, 10, -4 },
{ 1933, 10, -3 },
{ 1933, 10, -3 },
{ -50764, 10, -4 },
{ -5475, 10, -3 },
{ 3553, 10, -3 },
{ 3553, 10, -3 },
{ -6243, 10, -3 },
{ -709, 10, -2 },
{ -6863, 10, -3 },
{ 5863, 10, -3 },
{ 4933, 10, -3 },
{ 6553, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
17,
26,
26,
27,
28,
30,
31
},
aid2 {
7,
22,
27,
28,
30,
31,
32,
32
}
}
}
}
}
},
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 { 731, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
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 11
},
{
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 '00000371F07BB8000000000000000000000000005800000000003060
00000000000000010000001E00140800000D28E19806330883D00400A80223F238008200002000
00088881A804980A60B28091319720086096009888071C88808E40000000000000008000000000
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 "ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N
'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxo-ethyl]amino
]acetate"
},
{
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 "2-[[(1R)-2-[(2S)-2-[[[4-[(Z)-amino(hydroxyimino)methyl]phe
nyl]methylamino]-oxomethyl]-1-azetidinyl]-1-cyclohexyl-2-oxoethyl]amino]acetic
acid ethyl ester"
},
{
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 "ethyl
2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-
hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]ac
etate"
},
{
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 "ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N
'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]
acetate"
},
{
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 "ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N
'-oxidanylcarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxidanylidene-
ethyl]amino]ethanoate"
},
{
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 "2-[[(1R)-2-[(2S)-2-[[4-[(Z)-aminocarbohydroximoyl]benzyl]c
arbamoyl]azetidin-1-yl]-1-cyclohexyl-2-keto-ethyl]amino]acetic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17
)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,2
1,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZXIBCJHYVWYIKI-PZJWPPBQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "473.26381923"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H35N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "473.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=NO)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C
3)/C(=N/O)/N"
},
{
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 { 146, 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 "473.26381923"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}