### SMILES Notation Examples Source: https://github.com/cvignac/digress/blob/main/generated_samples/final_smiles_qm9_noH.txt This section provides examples of various chemical structures encoded using the Simplified Molecular Input Line Entry System (SMILES). SMILES is a line notation for describing the structure of chemical molecules. It is widely used in cheminformatics and drug discovery. ```SMILES CN1C2COCOCC21 ``` ```SMILES CNCOC(C)CC=O ``` ```SMILES COCC(=O)COCN ``` ```SMILES CCC1N(C)CC1(C)O ``` ```SMILES OC12CC3C=CCC31C2 ``` ```SMILES CC#CC(O)C(C)CC ``` ```SMILES CC1CC=C(CO)CO1 ``` ```SMILES C#CC12CC(CC1O)O2 ``` ```SMILES Cc1cc(C2CN2)no1 ``` ```SMILES CC(C)Oc1nnon1 ``` ```SMILES O=C1NC2COC1C2O ``` ```SMILES NC(=O)C1CN1CC=O ``` ```SMILES CNC1C=CCCC1=O ``` ```SMILES CC1C2C(=O)NC12CO ``` ```SMILES CC(CO)c1ccoc1 ``` ```SMILES CC12CC=CC(=O)C1O2 ``` ```SMILES CC(N)CN=C(N)CO ``` ```SMILES N#CC1=CC(=O)CC1 ``` ```SMILES C#CCC1NC1CCC ``` ```SMILES CNC(=O)CC1CN1 ``` ```SMILES CC(C)C1C=CNCO1 ``` ```SMILES OCC12CN3CC1CC32 ``` ```SMILES OCC1C2C=CC3C2C31 ``` ```SMILES CCC1C(C(C)O)N1C ``` ```SMILES Cc1oc(=O)oc1CO ``` ```SMILES CC1=CC2C(C1)N2C=O ``` ```SMILES CCNC1C(N)NC1N ``` ```SMILES CC(C)n1nncc1N ``` ```SMILES OCCC1C2CNC1O2 ``` ```SMILES N#CC12CCC(CC1)O2 ``` ```SMILES CC1=CC(=O)C=CC1O ``` ```SMILES C#CCCOC(=O)C#C ``` ```SMILES O=CC(CO)C1CO1 ``` ```SMILES O=CC12CC1C1CC1O2 ``` ```SMILES C1OC1C1C2C3CC2N31 ``` ```SMILES CC(C)CC(=O)C1CO1 ``` ```SMILES C1=CCc2onnc2C1 ``` ```SMILES Cn1c(N)cc(O)c1N ``` ```SMILES COC1C2CCC1O2 ``` ```SMILES CC12NC1CC(=O)C2=O ``` ```SMILES CC(=O)CCCN1CC1 ``` ```SMILES NC1CC=CN1 ``` ```SMILES CC1=CCC(O)=C(O)O1 ``` ```SMILES O=CC12CCCCC1C2 ``` ```SMILES C1C2OC23CC2C(C3)N12 ``` ```SMILES NC1CC2C=CC(C2)O1 ``` ```SMILES C1CC23OC(C4OC42)C13 ``` ```SMILES CCC1CN(C)C1C#N ``` ```SMILES Cc1cc(=O)c(N)c[nH]1 ``` ```SMILES C#CC(C=O)C(O)CO ``` ```SMILES C#CC#CC(O)C#C ``` ```SMILES COC1C23OC12C3(C)C ``` ```SMILES CCC1CN2C3CC1C32 ``` ```SMILES NC(=O)CC(=O)C1CN1 ``` ```SMILES CCC1OC(N)C1CC ``` ```SMILES OC12C3CC4OC1C4C32 ``` ```SMILES N#CCCC1CNC1=O ``` ```SMILES O=C1CC2CC(O)C1O2 ``` ```SMILES CC1C2C=CC(C)(C)C12 ``` ```SMILES C#CC1CC(=O)CO1 ``` ```SMILES CNc1cncc(O)c1 ``` ```SMILES OC1CC2OC2C1O ``` ```SMILES CC1=CC2OC2C1=O ``` ```SMILES CC1=CCC2CC3C1N23 ``` ```SMILES CC12CC1C1C3OC3C12 ``` ```SMILES CC1C(=O)N2CC2C1C ``` ```SMILES C#CCOC(=O)C(N)=O ``` ```SMILES OCCC1COCO1 ``` ```SMILES OC12COCC1OC2 ``` ```SMILES CCC1(C)CC(O)C1 ``` ```SMILES CC1(C)OCC12CC2 ``` ```SMILES CC1(C#N)CNCOC1 ``` ```SMILES CC1(C#N)C2NC3C2C31 ``` ```SMILES C#CC1(CO)CC2OC21 ``` ```SMILES NCOC1CC=CC1O ``` ```SMILES O=Cc1c[nH]nc1O ``` ```SMILES C#CCc1ncc(N)o1 ``` ```SMILES c1cc2c(nn1)COC2 ``` ```SMILES O=c1occ2n1CCC2 ``` ```SMILES CC1CC=CC1(C)O ``` ```SMILES c1cn2cc[nH]c2n1 ``` ```SMILES NC(=O)c1ccnnn1 ``` ```SMILES CC1(C)CC2CC1(C)C2 ``` ```SMILES COC1CC1C(N)=O ``` ```SMILES C#CC#CC(=O)CC=O ``` ```SMILES CC1CC2(CO2)C2CC12 ``` ```SMILES CC1COC12CC2(C)O ``` ```SMILES CC12CC=CC(C1)C2 ``` ```SMILES CC1(C(=O)OCN)CN1 ``` ```SMILES CC12CNC1(C#N)C2 ``` ```SMILES CCOC1COCC1C ``` ```SMILES CNCOCC1CC1O ``` ```SMILES CC(=O)C1COCN1 ``` ```SMILES CCC12OC1CC1CC12 ``` ```SMILES CN=C1NC(=O)C=C1C ``` ```SMILES COC12CNCOC1C2 ``` ```SMILES CC1CC=CC(CO)C1 ``` ```SMILES N#CCOC1CC(=O)C1 ``` ```SMILES CCN1C2CCC21C=O ``` ```SMILES CCC1(C#N)CCO1 ``` ```SMILES O=COCc1cnco1 ``` ```SMILES CC12CCC3C(O)C1N32 ``` ```SMILES C#CC(C)(O)C#CC=O ``` ```SMILES CC1(C)OC1CC1CO1 ``` ```SMILES NC1C(=O)OCC2OC21 ``` ```SMILES CCn1cc(O)cc1O ``` ```SMILES COCc1nccn1C ``` ```SMILES C#CCC12CCN1C2 ``` ```SMILES COCCC=CC1CN1 ``` ```SMILES CCCCC(C=O)=NO ``` ```SMILES CC#Cc1cc[nH]n1 ``` ```SMILES CC(C)C1C(O)C1CO ``` ```SMILES Cn1nc(C=O)oc1=O ``` ```SMILES CC(C)C1CC=CC1O ``` ```SMILES C#CC(=O)CC1(C)CC1 ``` ```SMILES CC12CCCC(O1)C2=O ``` ```SMILES CC1OC2C3CC1OC32 ``` ```SMILES Cc1nncc(=O)o1 ``` ```SMILES C#CC(=O)C1CC=CC1 ``` ```SMILES N#CC1C2C(=O)C3C1C23 ``` ```SMILES OCC(CO)C1COC1 ``` ```SMILES CC#CC#CC1CCO1 ``` ```SMILES CCC1(C)CCC2CN21 ``` ```SMILES CC1OCC=CC(N)O1 ``` ```SMILES CCC1NCCNC1=O ``` ```SMILES CC(C)OC1CC2OC12 ``` ```SMILES C1NC1C1CC2CN21 ``` ```SMILES C1CC2CNC(C1)OC2 ``` ```SMILES C#CC12CC1C(CC)O2 ``` ```SMILES CC(=O)C1NC1C(N)=O ``` ```SMILES CC1OC2(C(N)=O)CC12 ``` ```SMILES C1=CC2(CC1)CCCO2 ``` ```SMILES C1=CC2C3CC2C(C1)O3 ``` ```SMILES O=CNc1nc(O)c[nH]1 ``` ```SMILES CC1CC=CC2CC1O2 ``` ```SMILES N#CC1=CCCCCO1 ``` ```SMILES C#CC(=O)C(C)C#CC ``` ```SMILES Oc1nc(N2CC2)co1 ``` ```SMILES CC1OCCC(=O)O1 ``` ```SMILES Cc1ncnc(C#N)n1 ``` ```SMILES N#CC(=O)CCC(N)=O ``` ```SMILES C#CCC12CCC1O2 ``` ```SMILES CNc1occc1CO ``` ```SMILES CC1C(=O)CC2OC21C ``` ```SMILES O=C1NCC(C2CO2)N1 ``` ```SMILES N#CCOC=O ``` ```SMILES CCOC1C2NC(N)C21 ``` ```SMILES CC1CC2(O)C(=O)NC12 ``` ```SMILES C1=CCC2(C1)C1CCN12 ``` ```SMILES Cc1cc(NO)ccn1 ``` ```SMILES C1CC1C1(C2CO2)CC1 ``` ```SMILES CC(C)OC(C)CCO ``` ```SMILES CCC12OC3(C)CC1C32 ``` ```SMILES O=C1CNC(CO)C1 ``` ```SMILES C#CC1(C)CC1C=O ``` ```SMILES CC#CC#CC(N)=NO ``` ```SMILES N#CC1=NCCN=CO1 ``` ```SMILES OC12COC3CC1(O)C32 ``` ```SMILES C#Cc1cnc(C=O)o1 ``` ```SMILES C1C2Oc3onnc3C12 ``` ```SMILES C#CC(=O)OCC ``` ```SMILES COCC1NC1CC#N ``` ```SMILES C#CCCC(O)C#CC ``` ```SMILES CC1C2CC(CO)CN12 ``` ```SMILES Cc1cnnc(C=O)n1 ``` ```SMILES C1OC2C1C1N3CC21C3 ``` ```SMILES CC(CC1CN1)N1CC1 ``` ```SMILES COc1c[nH]c(O)c1N ``` ```SMILES N#CC1CN2CC(C2)N1 ``` ```SMILES CCC(C)N(C=O)CC ``` ```SMILES C#CC(CCC)OCC ``` ```SMILES COC1(CO)CC2OC21 ``` ```SMILES Cc1occc1O ``` ```SMILES CC(C=O)C(CO)CO ``` ```SMILES C=CN(C=N)C(=O)NC ``` ```SMILES CC1OC1C12CC(C1)C2 ``` ```SMILES CC1(C)OC2C=CCC21 ``` ```SMILES CC12CN3C1COCC32 ``` ```SMILES CC1CCOC(=O)NC1 ``` ```SMILES CC12OC=CC(N)=C1O2 ``` ```SMILES O1C2C3OC3C3OC3C12 ``` ```SMILES CN(C=O)C1CC1C=O ``` ```SMILES OC1CC=CC1 ``` ```SMILES Cc1nccc(N)c1O ``` ```SMILES CC1C(N)OC(=O)N1C ``` ```SMILES CC12CC1(C#N)N1CC12 ``` ```SMILES O=C1NC2CC2(O)CO1 ``` ```SMILES CC1C(=O)NCC2OC21 ``` ```SMILES COc1cc(N)[nH]c1N ``` ```SMILES CC(=O)C(CO)C1CO1 ``` ```SMILES CN(CC=O)C(=O)C#N ``` ```SMILES COC1COC12CC2C ``` ```SMILES O=CNC(=O)CC1CO1 ``` ```SMILES C#CC1=C(C)CCC1 ``` ```SMILES OC1C=CC2CC3C1C23 ``` ```SMILES NC(=O)C1CC(=O)C1O ``` ```SMILES COC12COC1C2CO ``` ```SMILES OC1C2CC2C2OC12 ``` ```SMILES CC1NCCCC(N)O1 ``` ```SMILES NC1OCC1C1CCO1 ``` ```SMILES CC12C=CCOCC1O2 ``` ```SMILES CCC(C)(C)OC1CC1 ``` ```SMILES CCC(C)c1ncn[nH]1 ``` ```SMILES COCC(C)(C)C(N)=O ``` ```SMILES N#CC1OC2CCC12N ``` ```SMILES CC1=CCC(N)OC1=O ``` ```SMILES CC12OC3C4CC1N4C32 ``` ```SMILES NC(=O)OC(N)C=O ``` ```SMILES CC12OC1CC2CCO ``` ```SMILES OCC1CCC2OCC12 ``` ```SMILES Cc1ccnnc1 ``` ```SMILES CC1(CO)OC1C1CO1 ``` ```SMILES CCCC12C3CC1C2C3 ``` ```SMILES CC1(C)OCC12CCO2 ``` ```SMILES CC(C)OC1C2CC1O2 ``` ```SMILES COCCC1NC1CO ``` ```SMILES C1CC2CC3(CO1)CC23 ``` ```SMILES C#CC1=C(C)COC1 ``` ```SMILES OC12COC3(CNC13)C2 ``` ```SMILES O=CNC1C=CCC1O ``` ```SMILES COC(CCO)C(C)C ``` ```SMILES Cc1nn[nH]c1N=CO ``` ```SMILES CC(C)(=O)C(C)(C)C ``` ```SMILES COc1c(C)c[nH]c1O ``` ```SMILES CN1C2CC=CC(=O)C21 ``` ```SMILES CC(C)C1CC(C=O)C1 ``` ```SMILES CCN(C=O)C1CC1O ``` ```SMILES CC12COC(=O)CC1N2 ``` ```SMILES CC1C=CNC(C)C1N ``` ```SMILES C#CC1(CO)CC(O)C1 ``` ```SMILES Cc ``` -------------------------------- ### Project Digress - Another Sample Matrix E (N=9) Source: https://github.com/cvignac/digress/blob/main/generated_samples/samples_qm9_no_h.txt This snippet shows another 9x9 matrix labeled 'E'. It contains numerical data ranging from 0 to 3, similar to previous examples, and might represent a different state or aspect of the project. ```text E: 0 3 0 0 0 0 0 1 0 3 0 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 1 0 1 0 0 0 0 1 0 0 0 0 0 0 ```