PC-Compounds ::= {
{
id {
id cid 46903291
},
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
},
element {
cl,
s,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
5,
5,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41
},
aid2 {
42,
6,
7,
9,
33,
12,
20,
18,
25,
74,
13,
15,
18,
14,
27,
17,
24,
28,
12,
13,
16,
43,
14,
44,
45,
46,
47,
48,
25,
26,
49,
50,
51,
52,
18,
19,
21,
22,
23,
53,
54,
23,
29,
24,
30,
31,
32,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
34,
66,
35,
67,
36,
68,
37,
69,
38,
39,
36,
70,
37,
71,
72,
73,
40,
75,
41,
76,
42,
77,
42,
78
},
order {
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 16,
bottom 13,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 14,
bottom 11,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 25,
bottom 26,
below 49,
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
},
conformers {
{
x {
{ 108991, 10, -4 },
{ 93683, 10, -4 },
{ 66115, 10, -4 },
{ 68186, 10, -4 },
{ 86774, 10, -4 },
{ 102922, 10, -4 },
{ 84445, 10, -4 },
{ 71938, 10, -4 },
{ 89856, 10, -4 },
{ 50363, 10, -4 },
{ 83186, 10, -4 },
{ 76115, 10, -4 },
{ 80598, 10, -4 },
{ 79942, 10, -4 },
{ 74526, 10, -4 },
{ 92846, 10, -4 },
{ 52455, 10, -4 },
{ 61115, 10, -4 },
{ 43795, 10, -4 },
{ 61115, 10, -4 },
{ 43795, 10, -4 },
{ 36425, 10, -4 },
{ 52455, 10, -4 },
{ 40476, 10, -4 },
{ 84185, 10, -4 },
{ 67455, 10, -4 },
{ 95944, 10, -4 },
{ 57041, 10, -4 },
{ 34695, 10, -4 },
{ 26144, 10, -4 },
{ 52616, 10, -4 },
{ 34527, 10, -4 },
{ 9751, 10, -3 },
{ 34614, 10, -4 },
{ 2, 10, 0 },
{ 43635, 10, -4 },
{ 2422, 10, -3 },
{ 91423, 10, -4 },
{ 107425, 10, -4 },
{ 95249, 10, -4 },
{ 111251, 10, -4 },
{ 105164, 10, -4 },
{ 84791, 10, -4 },
{ 72671, 10, -4 },
{ 82203, 10, -4 },
{ 86798, 10, -4 },
{ 80212, 10, -4 },
{ 73889, 10, -4 },
{ 68537, 10, -4 },
{ 9445, 10, -3 },
{ 98834, 10, -4 },
{ 91241, 10, -4 },
{ 58015, 10, -4 },
{ 66485, 10, -4 },
{ 90362, 10, -4 },
{ 84726, 10, -4 },
{ 63071, 10, -4 },
{ 63071, 10, -4 },
{ 71839, 10, -4 },
{ 91025, 10, -4 },
{ 99718, 10, -4 },
{ 100863, 10, -4 },
{ 52427, 10, -4 },
{ 61182, 10, -4 },
{ 61656, 10, -4 },
{ 29362, 10, -4 },
{ 23683, 10, -4 },
{ 5802, 10, -3 },
{ 37119, 10, -4 },
{ 29233, 10, -4 },
{ 13836, 10, -4 },
{ 43659, 10, -4 },
{ 20599, 10, -4 },
{ 92762, 10, -4 },
{ 85276, 10, -4 },
{ 111199, 10, -4 },
{ 91475, 10, -4 },
{ 117398, 10, -4 }
},
y {
{ 5099, 10, -3 },
{ 14035, 10, -4 },
{ -5748, 10, -4 },
{ -17337, 10, -4 },
{ -49385, 10, -4 },
{ 10208, 10, -4 },
{ 17862, 10, -4 },
{ -27478, 10, -4 },
{ 4796, 10, -4 },
{ -39127, 10, -4 },
{ -12819, 10, -4 },
{ -5748, 10, -4 },
{ -22478, 10, -4 },
{ 3491, 10, -4 },
{ -37138, 10, -4 },
{ -10231, 10, -4 },
{ -29408, 10, -4 },
{ -24408, 10, -4 },
{ -24408, 10, -4 },
{ -14408, 10, -4 },
{ -14408, 10, -4 },
{ -31079, 10, -4 },
{ -9408, 10, -4 },
{ -40157, 10, -4 },
{ -39726, 10, -4 },
{ -44209, 10, -4 },
{ -3138, 10, -4 },
{ -4657, 10, -3 },
{ -934, 10, -3 },
{ -29847, 10, -4 },
{ 1007, 10, -4 },
{ -48632, 10, -4 },
{ 23274, 10, -4 },
{ 1076, 10, -4 },
{ -38182, 10, -4 },
{ 6284, 10, -4 },
{ -47638, 10, -4 },
{ 31207, 10, -4 },
{ 24579, 10, -4 },
{ 40446, 10, -4 },
{ 33818, 10, -4 },
{ 41751, 10, -4 },
{ -683, 10, -3 },
{ -593, 10, -4 },
{ -28467, 10, -4 },
{ -22478, 10, -4 },
{ 9685, 10, -4 },
{ 4833, 10, -4 },
{ -35533, 10, -4 },
{ -1622, 10, -3 },
{ -8626, 10, -4 },
{ -4242, 10, -4 },
{ -19778, 10, -4 },
{ -17508, 10, -4 },
{ -39186, 10, -4 },
{ -3355, 10, -3 },
{ -39825, 10, -4 },
{ -48593, 10, -4 },
{ -48593, 10, -4 },
{ -6912, 10, -4 },
{ -8056, 10, -4 },
{ 637, 10, -4 },
{ -5071, 10, -3 },
{ -51184, 10, -4 },
{ -42429, 10, -4 },
{ -12502, 10, -4 },
{ -24156, 10, -4 },
{ 4044, 10, -4 },
{ -54264, 10, -4 },
{ 4155, 10, -4 },
{ -37516, 10, -4 },
{ 12484, 10, -4 },
{ -52671, 10, -4 },
{ -5099, 10, -3 },
{ 30398, 10, -4 },
{ 1966, 10, -3 },
{ 45365, 10, -4 },
{ 34627, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
12,
15,
17,
19,
21,
21,
22,
22,
23,
24,
29,
30,
31,
32,
33,
33,
34,
35,
38,
39,
40,
41
},
aid2 {
17,
24,
16,
14,
26,
19,
22,
23,
29,
24,
30,
31,
32,
34,
35,
36,
37,
38,
39,
36,
37,
40,
41,
42,
42
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 102, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
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 "2021.05.07"
},
value binary '00000371F07F38004400000000000000000000000001600000003060
C000000000005801F400001E06004800000D3EE1DE2632C1F30C1602A80325725470C280302707
2008D839B86ED80A76F2C1B7B997710866C601D8E90798D9F39E80020000001200000004000000
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-chloro-N-[[(10R,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-
11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(
15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-chloro-N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,1
6-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),
2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylbenzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-chloro-N-[[(10R,11S)-13-[(2R
)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7
.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl
]methyl]-N-methylbenzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-chloro-N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,1
6-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),
2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylbenzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-chloranyl-N-[[(10R,11S)-11,16-dimethyl-14-oxidanylidene-
13-[(2R)-1-oxidanylpropan-2-yl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22
]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-chloro-N-[[(10R,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-
14-keto-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1
(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H36ClN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(
27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-1
5-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22+,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VJARKWPJXPJMID-KERYWQKISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "609.2064201"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H36ClN3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "610.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(C(=O)C2=C(C3=CC=CC=C3COC1CN(C)S(=O)(=O)C4=CC=C(C=C4)
Cl)C5=CC=CC=C5N2C)C(C)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC
=C(C=C4)Cl)C5=CC=CC=C5N2C)[C@H](C)CO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 101, 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 "609.2064201"
}
},
count {
heavy-atom 42,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}