PC-Compounds ::= {
{
id {
id cid 54731487
},
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 {
cl,
cl,
o,
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,
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,
4,
5,
5,
6,
6,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25,
27,
28,
28,
29,
29,
29
},
aid2 {
21,
21,
15,
23,
16,
42,
18,
45,
20,
46,
23,
26,
27,
14,
24,
34,
26,
48,
49,
28,
53,
54,
14,
16,
17,
30,
15,
31,
21,
22,
18,
32,
20,
23,
19,
33,
20,
35,
36,
37,
38,
39,
40,
25,
26,
41,
27,
43,
44,
28,
29,
47,
50,
51,
52
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 16,
bottom 17,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 13,
bottom 15,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 14,
bottom 21,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 13,
bottom 18,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 16,
bottom 19,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 25,
bottom 26,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 12,
top 27,
bottom 29,
below 47,
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 {
{ 84343, 10, -4 },
{ 84343, 10, -4 },
{ 69343, 10, -4 },
{ 43198, 10, -4 },
{ 25381, 10, -4 },
{ 43198, 10, -4 },
{ 60682, 10, -4 },
{ 78003, 10, -4 },
{ 86663, 10, -4 },
{ 60682, 10, -4 },
{ 60682, 10, -4 },
{ 103984, 10, -4 },
{ 52022, 10, -4 },
{ 60682, 10, -4 },
{ 69343, 10, -4 },
{ 43083, 10, -4 },
{ 52022, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 43083, 10, -4 },
{ 79343, 10, -4 },
{ 74343, 10, -4 },
{ 60682, 10, -4 },
{ 69343, 10, -4 },
{ 78003, 10, -4 },
{ 69343, 10, -4 },
{ 86663, 10, -4 },
{ 95323, 10, -4 },
{ 95323, 10, -4 },
{ 5207, 10, -3 },
{ 66052, 10, -4 },
{ 37744, 10, -4 },
{ 28647, 10, -4 },
{ 55313, 10, -4 },
{ 27914, 10, -4 },
{ 31932, 10, -4 },
{ 85543, 10, -4 },
{ 79712, 10, -4 },
{ 77443, 10, -4 },
{ 68973, 10, -4 },
{ 63973, 10, -4 },
{ 37865, 10, -4 },
{ 74018, 10, -4 },
{ 81988, 10, -4 },
{ 2, 10, 0 },
{ 37865, 10, -4 },
{ 100693, 10, -4 },
{ 60682, 10, -4 },
{ 55313, 10, -4 },
{ 89124, 10, -4 },
{ 95323, 10, -4 },
{ 101524, 10, -4 },
{ 109353, 10, -4 },
{ 103984, 10, -4 }
},
y {
{ -15006, 10, -4 },
{ 2314, 10, -4 },
{ -16346, 10, -4 },
{ 9, 10, -1 },
{ -1105, 10, -4 },
{ -31692, 10, -4 },
{ -31346, 10, -4 },
{ 28654, 10, -4 },
{ 23654, 10, -4 },
{ 8654, 10, -4 },
{ 28654, 10, -4 },
{ 13654, 10, -4 },
{ -6346, 10, -4 },
{ -1346, 10, -4 },
{ -6346, 10, -4 },
{ -999, 10, -4 },
{ -16346, 10, -4 },
{ -6138, 10, -4 },
{ -16554, 10, -4 },
{ -21693, 10, -4 },
{ -6346, 10, -4 },
{ 2314, 10, -4 },
{ -21346, 10, -4 },
{ 13654, 10, -4 },
{ 8654, 10, -4 },
{ 23654, 10, -4 },
{ 13654, 10, -4 },
{ 8654, 10, -4 },
{ -1346, 10, -4 },
{ -146, 10, -4 },
{ 1754, 10, -4 },
{ 2152, 10, -4 },
{ -9228, 10, -4 },
{ 11754, 10, -4 },
{ -15493, 10, -4 },
{ -22391, 10, -4 },
{ -6346, 10, -4 },
{ -786, 10, -4 },
{ 7684, 10, -4 },
{ 5414, 10, -4 },
{ 16754, 10, -4 },
{ 12162, 10, -4 },
{ 3904, 10, -4 },
{ 3904, 10, -4 },
{ -4184, 10, -4 },
{ -34854, 10, -4 },
{ 5554, 10, -4 },
{ 34854, 10, -4 },
{ 25554, 10, -4 },
{ -1346, 10, -4 },
{ -7546, 10, -4 },
{ -1346, 10, -4 },
{ 10554, 10, -4 },
{ 19854, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
13,
14,
15,
16,
18,
24,
28
},
aid2 {
17,
10,
22,
4,
5,
25,
12
}
}
}
}
}
},
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 { 732, 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 9
},
{
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 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 '00000371E07B38000600000000000000000000000000000000002440
00000000000000800000001E02100800000D7FE180C6020802C00600880281D018000000002020
0000088188034803541A01A02017500007D000992103FFEDFCDE00000000000000000000000000
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 "5-amino-2-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1
-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-4-oxo-hexanamide"
},
{
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-amino-2-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1
-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]amino]-4-oxohexanamide"
},
{
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-amino-2-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1
-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-4-oxohexanami
de"
},
{
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-amino-2-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1
-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-4-oxohexanamide"
},
{
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-azanyl-2-[[3-[bis(chloranyl)methyl]-3-methyl-5,6,8-tris(
oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-4-oxid
anylidene-hexanamide"
},
{
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 "5-amino-2-[[3-(dichloromethyl)-5,6,8-trihydroxy-1-keto-3-m
ethyl-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-4-keto-hexanamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H25Cl2N3O7/c1-5(20)7(23)3-6(14(21)27)22-13-11-
10(8(24)4-9(25)12(11)26)15(28)29-17(13,2)16(18)19/h5-6,9,11-13,16,22,24-26H,3-
4,20H2,1-2H3,(H2,21,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MVQRHIQTRCXASG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -9, 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 "453.1069555"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H25Cl2N3O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "454.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C(=O)CC(C(=O)N)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C(=O)CC(C(=O)N)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)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 { 185, 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 "453.1069555"
}
},
count {
heavy-atom 29,
atom-chiral 7,
atom-chiral-def 0,
atom-chiral-undef 7,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}