PC-Compounds ::= {
{
id {
id cid 27452
},
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
},
element {
cl,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24
},
aid2 {
18,
4,
39,
9,
10,
11,
12,
10,
14,
7,
8,
9,
25,
8,
26,
27,
28,
29,
30,
31,
11,
32,
33,
13,
15,
14,
16,
17,
19,
20,
18,
34,
21,
35,
21,
22,
36,
23,
37,
38,
24,
40,
24,
41,
42
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 82334, 10, -4 },
{ 3189, 10, -3 },
{ 3189, 10, -3 },
{ 38125, 10, -4 },
{ 47874, 10, -4 },
{ 29309, 10, -4 },
{ 2, 10, 0 },
{ 27818, 10, -4 },
{ 35544, 10, -4 },
{ 38125, 10, -4 },
{ 33786, 10, -4 },
{ 47874, 10, -4 },
{ 55693, 10, -4 },
{ 55693, 10, -4 },
{ 501, 10, -2 },
{ 64632, 10, -4 },
{ 64632, 10, -4 },
{ 73693, 10, -4 },
{ 59655, 10, -4 },
{ 42769, 10, -4 },
{ 73693, 10, -4 },
{ 61881, 10, -4 },
{ 44994, 10, -4 },
{ 5455, 10, -3 },
{ 25627, 10, -4 },
{ 16767, 10, -4 },
{ 15351, 10, -4 },
{ 24853, 10, -4 },
{ 33696, 10, -4 },
{ 39646, 10, -4 },
{ 40834, 10, -4 },
{ 28939, 10, -4 },
{ 28939, 10, -4 },
{ 6456, 10, -3 },
{ 6456, 10, -3 },
{ 642, 10, -2 },
{ 36844, 10, -4 },
{ 7905, 10, -3 },
{ 2576, 10, -3 },
{ 67805, 10, -4 },
{ 40449, 10, -4 },
{ 5593, 10, -3 }
},
y {
{ 11922, 10, -4 },
{ 18508, 10, -4 },
{ -15148, 10, -4 },
{ 1069, 10, -3 },
{ -9555, 10, -4 },
{ -32275, 10, -4 },
{ -35928, 10, -4 },
{ -42163, 10, -4 },
{ -24456, 10, -4 },
{ -7329, 10, -4 },
{ 168, 10, -3 },
{ 12915, 10, -4 },
{ 668, 10, -3 },
{ -332, 10, -3 },
{ 22664, 10, -4 },
{ 12027, 10, -4 },
{ -8666, 10, -4 },
{ 6888, 10, -4 },
{ 25612, 10, -4 },
{ 29466, 10, -4 },
{ -3528, 10, -4 },
{ 35361, 10, -4 },
{ 39216, 10, -4 },
{ 42163, 10, -4 },
{ -27286, 10, -4 },
{ -30638, 10, -4 },
{ -40031, 10, -4 },
{ -47608, 10, -4 },
{ -44138, 10, -4 },
{ -29105, 10, -4 },
{ -21224, 10, -4 },
{ 5546, 10, -4 },
{ -2185, 10, -4 },
{ 18226, 10, -4 },
{ -14866, 10, -4 },
{ 21395, 10, -4 },
{ 27639, 10, -4 },
{ -6649, 10, -4 },
{ 17584, 10, -4 },
{ 37189, 10, -4 },
{ 43433, 10, -4 },
{ 48208, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
15,
15,
16,
17,
18,
19,
20,
22,
23
},
aid2 {
14,
16,
17,
19,
20,
18,
21,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 664, 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 3
},
{
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 1
},
{
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 3
},
{
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 '00000371E07B20000400000000000000000018000000000000003040
00000400000000010000001C02040800000D0AC11804310082100000A003266264008200012000
002888003804980860228091119420086080008888071080000E00000000000000000000000000
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 "7-chloro-N-(cyclopropylmethyl)-4-hydroxy-5-phenyl-3H-1,4-b
enzodiazepin-2-imine"
},
{
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 "7-chloro-N-(cyclopropylmethyl)-4-hydroxy-5-phenyl-3H-1,4-b
enzodiazepin-2-imine"
},
{
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 "7-chloro-N-(cyclopropylmethyl)-4-hydroxy-5-phenyl-3
H-1,4-benzodiazepin-2-imine"
},
{
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 "7-chloro-N-(cyclopropylmethyl)-4-hydroxy-5-phenyl-3H-1,4-b
enzodiazepin-2-imine"
},
{
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 "7-chloranyl-N-(cyclopropylmethyl)-4-oxidanyl-5-phenyl-3H-1
,4-benzodiazepin-2-imine"
},
{
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 "(7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-yliden
e)-(cyclopropylmethyl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H18ClN3O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-
5-14)23(24)12-18(22-17)21-11-13-6-7-13/h1-5,8-10,13,24H,6-7,11-12H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CDAZYPQZWWYWDX-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 31, 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 "339.1138399"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H18ClN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "339.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC1CN=C2CN(C(=C3C=C(C=CC3=N2)Cl)C4=CC=CC=C4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC1CN=C2CN(C(=C3C=C(C=CC3=N2)Cl)C4=CC=CC=C4)O"
},
{
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 { 482, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "339.1138399"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}