PC-Compounds ::= {
{
id {
id cid 67927935
},
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
},
element {
cl,
s,
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,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
24,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
61,
12,
13,
25,
7,
9,
10,
8,
14,
17,
25,
26,
53,
8,
11,
30,
31,
32,
12,
15,
13,
16,
33,
34,
35,
19,
20,
22,
36,
37,
18,
38,
23,
39,
40,
41,
42,
21,
25,
21,
43,
24,
44,
45,
46,
47,
48,
24,
49,
50,
27,
51,
52,
28,
54,
55,
29,
56,
57,
58,
59,
60
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 11,
below 30,
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
},
conformers {
{
x {
{ 5301, 10, -3 },
{ 32018, 10, -4 },
{ 6728, 10, -3 },
{ 32018, 10, -4 },
{ 23358, 10, -4 },
{ 75998, 10, -4 },
{ 32018, 10, -4 },
{ 23358, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 40678, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 14697, 10, -4 },
{ 49617, 10, -4 },
{ 14418, 10, -4 },
{ 32018, 10, -4 },
{ 58678, 10, -4 },
{ 49617, 10, -4 },
{ 14418, 10, -4 },
{ 58678, 10, -4 },
{ 14697, 10, -4 },
{ 5357, 10, -4 },
{ 5357, 10, -4 },
{ 67319, 10, -4 },
{ 84639, 10, -4 },
{ 93319, 10, -4 },
{ 10196, 10, -3 },
{ 110639, 10, -4 },
{ 37387, 10, -4 },
{ 17252, 10, -4 },
{ 21237, 10, -4 },
{ 43778, 10, -4 },
{ 46047, 10, -4 },
{ 37578, 10, -4 },
{ 8591, 10, -4 },
{ 12577, 10, -4 },
{ 49546, 10, -4 },
{ 1449, 10, -3 },
{ 35118, 10, -4 },
{ 37387, 10, -4 },
{ 28918, 10, -4 },
{ 49546, 10, -4 },
{ 1449, 10, -3 },
{ 64035, 10, -4 },
{ 20897, 10, -4 },
{ 14697, 10, -4 },
{ 8497, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 88606, 10, -4 },
{ 80636, 10, -4 },
{ 76022, 10, -4 },
{ 89352, 10, -4 },
{ 97322, 10, -4 },
{ 105927, 10, -4 },
{ 97956, 10, -4 },
{ 10756, 10, -3 },
{ 11602, 10, -3 },
{ 113718, 10, -4 },
{ 6301, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 31893, 10, -4 },
{ 62134, 10, -4 },
{ 51893, 10, -4 },
{ 76893, 10, -4 },
{ 47168, 10, -4 },
{ 61893, 10, -4 },
{ 66893, 10, -4 },
{ 46893, 10, -4 },
{ 46893, 10, -4 },
{ 66893, 10, -4 },
{ 36893, 10, -4 },
{ 36893, 10, -4 },
{ 81893, 10, -4 },
{ 5224, 10, -3 },
{ 5224, 10, -3 },
{ 81893, 10, -4 },
{ 47101, 10, -4 },
{ 31546, 10, -4 },
{ 31546, 10, -4 },
{ 36685, 10, -4 },
{ 91893, 10, -4 },
{ 47101, 10, -4 },
{ 36685, 10, -4 },
{ 52135, 10, -4 },
{ 52201, 10, -4 },
{ 47235, 10, -4 },
{ 52268, 10, -4 },
{ 47302, 10, -4 },
{ 58793, 10, -4 },
{ 6797, 10, -3 },
{ 61067, 10, -4 },
{ 61524, 10, -4 },
{ 69993, 10, -4 },
{ 72262, 10, -4 },
{ 8297, 10, -3 },
{ 76067, 10, -4 },
{ 58439, 10, -4 },
{ 58439, 10, -4 },
{ 76524, 10, -4 },
{ 84993, 10, -4 },
{ 87262, 10, -4 },
{ 25347, 10, -4 },
{ 25347, 10, -4 },
{ 33564, 10, -4 },
{ 91893, 10, -4 },
{ 98093, 10, -4 },
{ 91893, 10, -4 },
{ 50222, 10, -4 },
{ 33564, 10, -4 },
{ 56966, 10, -4 },
{ 56936, 10, -4 },
{ 40968, 10, -4 },
{ 4247, 10, -3 },
{ 42501, 10, -4 },
{ 57033, 10, -4 },
{ 57002, 10, -4 },
{ 4192, 10, -3 },
{ 44222, 10, -4 },
{ 52683, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
9,
9,
10,
10,
12,
13,
15,
16,
18,
19,
20,
23
},
aid2 {
11,
12,
15,
13,
16,
19,
20,
18,
23,
21,
21,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 502, 10, 0 }
},
{
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 4
},
{
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 2
},
{
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 8
},
{
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 '00000371F07B20004400000000000000000000000000000000003C60
80000000000000B14000001E04100000000C28C1D80432C183C00008880225525000820000250A
1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000
000200000000000000'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-butyl-10-[(1R)-2-[ethyl(methyl)amino]-1-methyl-ethyl]phe
nothiazine-2-carboxamide;hydrochloride"
},
{
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-butyl-10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-2-phen
othiazinecarboxamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-butyl-10-[(2R)-1-[ethyl(methyl)amino]propa
n-2-yl]phenothiazine-2-carboxamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-butyl-10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]phenoth
iazine-2-carboxamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-butyl-10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]phenoth
iazine-2-carboxamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-butyl-10-[(1R)-2-[ethyl(methyl)amino]-1-methyl-ethyl]phe
nothiazine-2-carboxamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H31N3OS.ClH/c1-5-7-14-24-23(27)18-12-13-22-20(
15-18)26(17(3)16-25(4)6-2)19-10-8-9-11-21(19)28-22;/h8-13,15,17H,5-7,14,16H2,1
-4H3,(H,24,27);1H/t17-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HXJVYKKTLVFRNT-UNTBIKODSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "433.1954615"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H32ClN3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "434.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN(C)CC.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2[C@H](C)CN(C)CC.Cl"
},
{
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 { 609, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "433.1954615"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}