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PDBeChem : Molecule Descriptors
Molecule : 99S
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C24H21N5O3S/c1-12(2)24(17(11-26)21(27)32-22-20(24)13(3)28-29-22)16-8-14(10-25)7-15(9-16)18-5-6-19(33-18)23(30)31-4/h5-9,12H,27H2,1-4H3,(H,28,29)/t24-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
CTJJXDPGSNOYMV-DEOSSOPVSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
N#CC2=C(Oc1nnc(c1C2(c4cc(C#N)cc(c3sc(C(=O)OC)cc3)c4)C(C)C)C)N |
4 |
SMILES
|
CACTVS |
3.385 |
COC(=O)c1sc(cc1)c2cc(cc(c2)[C]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc(s4)C(=O)OC)C#N)C(C)C)C#N)N |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
COC(=O)c1sc(cc1)c2cc(cc(c2)[C@@]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4)C(=O)OC)C#N)C(C)C)C#N)N |
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