PC-Compounds ::= {
{
id {
id cid 11957499
},
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
},
element {
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
27,
28,
28,
29,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
36,
38,
38,
38
},
aid2 {
10,
15,
10,
18,
26,
30,
25,
37,
75,
37,
26,
29,
27,
31,
65,
35,
38,
71,
11,
14,
13,
20,
39,
13,
15,
21,
40,
41,
42,
17,
43,
44,
19,
45,
17,
18,
23,
46,
47,
48,
22,
49,
24,
25,
50,
51,
52,
53,
54,
55,
56,
26,
57,
58,
59,
60,
61,
62,
63,
64,
27,
28,
32,
66,
30,
33,
34,
32,
67,
68,
35,
37,
36,
69,
36,
70,
72,
73,
74
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 11,
bottom 2,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 13,
bottom 20,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 13,
top 21,
bottom 15,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 12,
bottom 19,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 17,
top 23,
bottom 18,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 16,
bottom 22,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 15,
top 25,
bottom 24,
below 50,
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 46594, 10, -4 },
{ 45981, 10, -4 },
{ 79641, 10, -4 },
{ 79641, 10, -4 },
{ 62688, 10, -4 },
{ 64347, 10, -4 },
{ 64641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 72437, 10, -4 },
{ 59641, 10, -4 },
{ 49641, 10, -4 },
{ 74128, 10, -4 },
{ 79128, 10, -4 },
{ 64641, 10, -4 },
{ 44641, 10, -4 },
{ 59641, 10, -4 },
{ 49641, 10, -4 },
{ 74641, 10, -4 },
{ 59641, 10, -4 },
{ 23291, 10, -4 },
{ 4269, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 53342, 10, -4 },
{ 4269, 10, -3 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 5135, 10, -3 },
{ 54641, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 59739, 10, -4 },
{ 73726, 10, -4 },
{ 7665, 10, -3 },
{ 85294, 10, -4 },
{ 38441, 10, -4 },
{ 46541, 10, -4 },
{ 70841, 10, -4 },
{ 54272, 10, -4 },
{ 56541, 10, -4 },
{ 6501, 10, -3 },
{ 85841, 10, -4 }
},
y {
{ 20423, 10, -4 },
{ 10423, 10, -4 },
{ -20413, 10, -4 },
{ 50423, 10, -4 },
{ -47196, 10, -4 },
{ -29876, 10, -4 },
{ -20413, 10, -4 },
{ 60368, 10, -4 },
{ -55856, 10, -4 },
{ 15423, 10, -4 },
{ 20423, 10, -4 },
{ 35423, 10, -4 },
{ 30423, 10, -4 },
{ 10423, 10, -4 },
{ 30423, 10, -4 },
{ -4577, 10, -4 },
{ 423, 10, -4 },
{ 423, 10, -4 },
{ 35423, 10, -4 },
{ 15423, 10, -4 },
{ 45423, 10, -4 },
{ -4577, 10, -4 },
{ -14577, 10, -4 },
{ 30423, 10, -4 },
{ 45423, 10, -4 },
{ -14577, 10, -4 },
{ 50423, 10, -4 },
{ 46355, 10, -4 },
{ -29876, 10, -4 },
{ -29876, 10, -4 },
{ 62447, 10, -4 },
{ 53787, 10, -4 },
{ -38536, 10, -4 },
{ -38536, 10, -4 },
{ -47196, 10, -4 },
{ -47196, 10, -4 },
{ -38536, 10, -4 },
{ -64517, 10, -4 },
{ 23523, 10, -4 },
{ 38523, 10, -4 },
{ 36249, 10, -4 },
{ 29346, 10, -4 },
{ 16249, 10, -4 },
{ 9346, 10, -4 },
{ 26173, 10, -4 },
{ -7677, 10, -4 },
{ 1499, 10, -4 },
{ -5403, 10, -4 },
{ 3523, 10, -4 },
{ 29223, 10, -4 },
{ 20792, 10, -4 },
{ 12323, 10, -4 },
{ 10053, 10, -4 },
{ 45423, 10, -4 },
{ 51623, 10, -4 },
{ 45423, 10, -4 },
{ -5654, 10, -4 },
{ 1249, 10, -4 },
{ -14577, 10, -4 },
{ -20777, 10, -4 },
{ -14577, 10, -4 },
{ 25053, 10, -4 },
{ 27323, 10, -4 },
{ 35792, 10, -4 },
{ 64517, 10, -4 },
{ 40291, 10, -4 },
{ 68111, 10, -4 },
{ 53139, 10, -4 },
{ -38536, 10, -4 },
{ -52565, 10, -4 },
{ -55856, 10, -4 },
{ -61417, 10, -4 },
{ -69886, 10, -4 },
{ -67617, 10, -4 },
{ -47196, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
7,
7,
8,
8,
10,
11,
12,
15,
16,
18,
19,
27,
28,
29,
29,
30,
31,
33,
34,
35
},
aid2 {
26,
30,
26,
29,
27,
31,
1,
20,
21,
45,
23,
22,
24,
28,
32,
30,
33,
34,
32,
35,
36,
36
}
}
}
}
}
},
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 { 873, 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 8
},
{
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 3
},
{
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 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 "2021.10.14"
},
value binary '00000371F07B3800000000000000000000000000000162C000003448
8000000000005801FC00001E00100800000D1CE19E063ECEB2C99640A803B5F75C048288203F62
2008D9A1BF6CD81E26FEC4F5FBAF7DA8E7F411DCF9C7FFE9FC8E00400100040210000080020008
042000000000000000'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 "5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-
[(1S)-1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]
methyl]-1,3-benzoxazole-4-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 "5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-
[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]met
hyl]-1,3-benzoxazole-4-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 "5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrr
ol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4
-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 "5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-
[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]met
hyl]-1,3-benzoxazole-4-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 "5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-
[(2S)-1-oxidanylidene-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undeca
n-8-yl]methyl]-1,3-benzoxazole-4-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 "2-[[(2S,3R,5R,6S,8R,9R)-2-[(1S)-2-keto-1-methyl-2-(1H-pyrr
ol-2-yl)ethyl]-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-(meth
ylamino)-1,3-benzoxazole-4-carboxylic 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/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)1
8(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(3
4)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-
,22-,27+,29+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HIYAVKIYRIFSCZ-CYEMHPAKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 59, 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 "523.26823591"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H37N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "523.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C
=CC(=C5C(=O)O)NC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC=
CN3)C)C)O[C@@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC"
},
{
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 { 127, 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 "523.26823591"
}
},
count {
heavy-atom 38,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}