PC-Compounds ::= {
{
id {
id cid 57524086
},
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
},
element {
cl,
cl,
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,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
20,
21,
21,
21,
23,
24,
24,
25,
25,
25,
26,
27,
27,
28,
28,
28
},
aid2 {
20,
20,
14,
22,
17,
41,
19,
43,
22,
23,
26,
13,
23,
36,
24,
26,
47,
27,
52,
53,
13,
15,
16,
29,
14,
30,
20,
21,
17,
31,
32,
19,
22,
18,
33,
19,
34,
35,
37,
38,
39,
40,
24,
25,
42,
44,
45,
46,
27,
28,
48,
49,
50,
51
},
order {
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,
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 12,
above 13,
top 15,
bottom 16,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 14,
bottom 12,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 13,
bottom 20,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 15,
bottom 18,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 25,
bottom 23,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 11,
top 26,
bottom 28,
below 48,
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
},
conformers {
{
x {
{ 84343, 10, -4 },
{ 84343, 10, -4 },
{ 69343, 10, -4 },
{ 25381, 10, -4 },
{ 43198, 10, -4 },
{ 60682, 10, -4 },
{ 43362, 10, -4 },
{ 52022, 10, -4 },
{ 60682, 10, -4 },
{ 43362, 10, -4 },
{ 34702, 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 },
{ 52022, 10, -4 },
{ 52022, 10, -4 },
{ 60682, 10, -4 },
{ 43362, 10, -4 },
{ 34702, 10, -4 },
{ 26042, 10, -4 },
{ 52088, 10, -4 },
{ 66052, 10, -4 },
{ 47129, 10, -4 },
{ 39147, 10, -4 },
{ 28647, 10, -4 },
{ 27914, 10, -4 },
{ 31932, 10, -4 },
{ 66052, 10, -4 },
{ 85543, 10, -4 },
{ 79712, 10, -4 },
{ 77443, 10, -4 },
{ 68973, 10, -4 },
{ 2, 10, 0 },
{ 52022, 10, -4 },
{ 37865, 10, -4 },
{ 63783, 10, -4 },
{ 66052, 10, -4 },
{ 57582, 10, -4 },
{ 37993, 10, -4 },
{ 40071, 10, -4 },
{ 22942, 10, -4 },
{ 20672, 10, -4 },
{ 29141, 10, -4 },
{ 29332, 10, -4 },
{ 40071, 10, -4 }
},
y {
{ -25956, 10, -4 },
{ -8636, 10, -4 },
{ -27296, 10, -4 },
{ -12055, 10, -4 },
{ -42642, 10, -4 },
{ -42296, 10, -4 },
{ -2296, 10, -4 },
{ 32704, 10, -4 },
{ -2296, 10, -4 },
{ 17704, 10, -4 },
{ 42704, 10, -4 },
{ -17296, 10, -4 },
{ -12296, 10, -4 },
{ -17296, 10, -4 },
{ -1195, 10, -3 },
{ -27296, 10, -4 },
{ -17088, 10, -4 },
{ -27504, 10, -4 },
{ -32643, 10, -4 },
{ -17296, 10, -4 },
{ -8636, 10, -4 },
{ -32296, 10, -4 },
{ 2704, 10, -4 },
{ 12704, 10, -4 },
{ 17704, 10, -4 },
{ 27704, 10, -4 },
{ 32704, 10, -4 },
{ 27704, 10, -4 },
{ -8796, 10, -4 },
{ -9196, 10, -4 },
{ -7252, 10, -4 },
{ -7159, 10, -4 },
{ -20178, 10, -4 },
{ -26443, 10, -4 },
{ -33341, 10, -4 },
{ 804, 10, -4 },
{ -17296, 10, -4 },
{ -11736, 10, -4 },
{ -3266, 10, -4 },
{ -5536, 10, -4 },
{ -15134, 10, -4 },
{ 18904, 10, -4 },
{ -45804, 10, -4 },
{ 12335, 10, -4 },
{ 20804, 10, -4 },
{ 23073, 10, -4 },
{ 14604, 10, -4 },
{ 35804, 10, -4 },
{ 33073, 10, -4 },
{ 24604, 10, -4 },
{ 22335, 10, -4 },
{ 45804, 10, -4 },
{ 45804, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wavy
},
aid1 {
12,
13,
14,
17,
24,
27
},
aid2 {
29,
9,
21,
4,
10,
11
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 7, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B38000600000000000000000000000000000000002440
00000000000000800000001E02100800000D7FE180C6020802C00600880201D018000000002020
0000088188034802541201A02017500005D600982103BCECFCCE00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(1S)-2-[[(3S,4R,4aS,6S)-3-(dichloromethyl)-6,8-dihydrox
y-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-methyl-2-oxo-
ethyl]-2-amino-propanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S)-1-[[(3S,4R,4aS,6S)-3-(dichloromethyl)-6,8-dihydrox
y-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]amino]-1-oxopropan-2
-yl]-2-aminopropanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S)-1-[[(3S,4R,4aS,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,
6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropa
namide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S)-1-[[(3S,4R,4aS,6S)-3-(dichloromethyl)-6,8-dihydrox
y-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-y
l]-2-aminopropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S)-1-[[(3S,4R,4aS,6S)-3-[bis(chloranyl)methyl]-3-meth
yl-6,8-bis(oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]am
ino]-1-oxidanylidene-propan-2-yl]-2-azanyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(1S)-2-[[(3S,4R,4aS,6S)-3-(dichloromethyl)-6,8-dihydrox
y-1-keto-3-methyl-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-2-keto-1-methy
l-ethyl]-2-amino-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H25Cl2N3O6/c1-6(20)13(25)21-7(2)14(26)22-12-9-
4-8(23)5-10(24)11(9)15(27)28-17(12,3)16(18)19/h6-9,12,16,23-24H,4-5,20H2,1-3H3
,(H,21,25)(H,22,26)/t6?,7-,8-,9-,12+,17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KHGMZWVYYCQZEC-FDKKBYLKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 4, 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 "437.1120409"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H25Cl2N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "438.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)NC(C)C(=O)NC1C2CC(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H](C(=O)N[C@@H]1[C@H]2C[C@@H](CC(=C2C(=O)O[C@]1(C)C(C
l)Cl)O)O)NC(=O)C(C)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 151, 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 "437.1120409"
}
},
count {
heavy-atom 28,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}