-
generates In
ChI and
InChIKeys for
drawn structures or
opened files the
Chemistry Development Kit uses JNI-In
ChI to
generate In
ChIs, can
convert In
ChIs into...
-
Isaac "
Ikey"
Solomon (c. 1787 – 1850) was a
British criminal who
acted as a
receiver of
stolen property. His well-publicised crimes,
escape from arrest...
- of
chemicals based on
Chemical Name CASRN, In
ChIKey,
DSSTox Substance ID,
DSSTox Compound ID, In
ChIKey Skeleton, MS-Ready Formula,
Exact Formula, or...
- SD
files (SDF) from
chemical names, CAS
Registry Numbers, SMILES, In
ChI, In
ChIKey, ....
KNIME free
software to mani****te data and do datamining, can...
- Key: NMRPBPVERJPACX-UHFFFAOYSA-N (+): In
ChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m0/s1 Key: In
ChIKey=NMRPBPVERJPACX-QMMMGPOBSA-N
SMILES CCCCCC(CC)O...
- targets, dose, side effects,
Canonical SMILES,
Standard In
ChI,
Standard In
ChIKey, DrugBank,
ChEMBL, DrugCentral, KEGG, PubChem,
CASRN SD "SuperDRUG2". 4...
-
Dashboard (EPA) DTXSID1042077 In
ChI In
ChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) Key: In
ChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N...
- 20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17?,18+,19-,20+,21+,23+,24-/m1/s1 In
ChIKey = RPKLZQLYODPWTM-KBMWBBLPSA-N
SMILES C[C@@]12[C@]([C@]3([C@](CC1)([C@]4...
- 558521
CompTox Dashboard (EPA) DTXSID00339766 In
ChI In
ChI=1S/C3H4N2O/c4-3-5-1-2-6-3/h1-2H,(H2,4,5) In
ChIKey = ACTKAGSPIFDCMF-UHFFFAOYSA-N
SMILES C1=COC(=N1)N...
- 14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3 Key: In
ChIKey=VNQNXQYZMPJLQX-UHFFFAOYSA-N
SMILES C(N1C(=O)N(CC2=CC(C(C)(C)C)=C(O)C(C(...