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yzimmermann
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pubchem-dump

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train · 10M rows

Pubchem CID int64 28.3M 56.5M	SMILES stringlengths 3 1.87k
28,303,180	C1CCN(CC1)CCSC2=NN=C3N2C=C(C=C3)N
28,303,182	CN(C)CCCSC1=NN=C2N1C=C(C=C2)N
28,303,183	C1COCCN1CCSC2=NN=C3N2C=C(C=C3)N
28,303,184	C1=CC=C2C(=C1)C(=CN2)C(=O)CSC3=NN=C4N3C=C(C=C4)N
28,303,185	C1=CC=C(C(=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)Cl
28,303,186	C1=CC=C(C=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,187	C1=CC(=CC=C1NC(=O)CSC2=NN=C3N2C=C(C=C3)N)Cl
28,303,188	CC1=CC=C(C=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,189	CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,190	CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)C
28,303,191	CC1=C(C=CC(=C1)Cl)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,192	CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)C
28,303,193	C1=CC(=CC=C1NC(=O)CSC2=NN=C3N2C=C(C=C3)N)F
28,303,194	CCOC1=CC=CC=C1NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,195	CCC1=C(C(=CC=C1)CC)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,196	CC(C)C1=CC=CC=C1NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,197	CCC1=CC=CC=C1NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,198	COC1=CC(=C(C=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)OC
28,303,199	C1=CC(=CC(=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)C(F)(F)F
28,303,200	C1=CC=C(C(=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)F
28,303,201	CCCCC1=CC=C(C=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,202	CC1=C(C(=CC=C1)C)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,203	CC1=CC(=CC=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,204	CC1=C(C=CC=C1Cl)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,206	C1=CC(=CC=C1C(=O)O)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,207	COC1=CC=C(C=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,208	COC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,209	C1=CC(=C(C=C1Cl)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)Cl
28,303,210	C1=CC=C2C(=C1)C=CC=C2NC(=O)CSC3=NN=C4N3C=C(C=C4)N
28,303,211	COC1=CC=CC=C1NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,212	C1=CC(=C(C=C1NC(=O)CSC2=NN=C3N2C=C(C=C3)N)Cl)F
28,303,213	CC1=CC=CC=C1NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,214	C1CC2=CC=CC=C2N(C1)C(=O)CSC3=NN=C4N3C=C(C=C4)N
28,303,215	C1=CC=C(C(=C1)C(F)(F)F)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,216	C1=CC2=NN=C(N2C=C1N)SCC(=O)NC3=CC(=CC(=C3)Cl)Cl
28,303,217	CC1=CC(=C(C=C1)C)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,218	COC1=C(C=C(C=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)Cl
28,303,219	CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)C
28,303,220	CCOC1=CC=C(C=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,221	CC1=CC(=CC(=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)C
28,303,222	CC1=C(C=C(C=C1)Cl)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,223	COC1=C(C=C(C=C1)Cl)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,224	C1=CC(=C(C(=C1)Cl)Cl)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,225	C1=CC(=C(C=C1NC(=O)CSC2=NN=C3N2C=C(C=C3)N)Cl)Cl
28,303,226	CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)Cl
28,303,227	C1=CC(=CC(=C1)Cl)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,228	CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)C
28,303,229	COC(=O)C1=CC=CC=C1NC(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,271	C1=CC2=NN=C(N2C=C1N)SCC(=O)O
28,303,276	C1=CC=C(C=C1)CSC2=NN=C3N2C=C(C=C3)N
28,303,277	C1=CC(=CC=C1CSC2=NN=C3N2C=C(C=C3)N)F
28,303,278	C1=CC(=CC=C1CSC2=NN=C3N2C=C(C=C3)N)Br
28,303,279	C1=CC(=CC(=C1)Cl)CSC2=NN=C3N2C=C(C=C3)N
28,303,280	COC(=O)C1=CC=C(C=C1)CSC2=NN=C3N2C=C(C=C3)N
28,303,282	C1=CC(=CC=C1CSC2=NN=C3N2C=C(C=C3)N)C(=O)O
28,303,283	CC(C)OC(=O)C1=CC=C(C=C1)CSC2=NN=C3N2C=C(C=C3)N
28,303,284	CC(C)C1=CC=C(C=C1)CSC2=NN=C3N2C=C(C=C3)N
28,303,285	CC(C)(C)C1=CC=C(C=C1)CSC2=NN=C3N2C=C(C=C3)N
28,303,286	CCOC(=O)C1=CC=C(C=C1)CSC2=NN=C3N2C=C(C=C3)N
28,303,287	CCCOC(=O)C1=CC=C(C=C1)CSC2=NN=C3N2C=C(C=C3)N
28,303,289	C1=CC(=CC(=C1)C(=O)O)CSC2=NN=C3N2C=C(C=C3)N
28,303,290	COC(=O)C1=CC=CC(=C1)CSC2=NN=C3N2C=C(C=C3)N
28,303,291	CCOC(=O)C1=CC=CC(=C1)CSC2=NN=C3N2C=C(C=C3)N
28,303,292	CC(C)OC(=O)C1=CC=CC(=C1)CSC2=NN=C3N2C=C(C=C3)N
28,303,293	CCCOC(=O)C1=CC=CC(=C1)CSC2=NN=C3N2C=C(C=C3)N
28,303,294	C=CCSC1=NN=C2N1C=C(C=C2)N
28,303,295	C1=CC2=NN=C(N2C=C1N)SCC#N
28,303,296	C1=CC2=NN=C(N2C=C1N)SCCO
28,303,297	CC(=C)CSC1=NN=C2N1C=C(C=C2)N
28,303,299	CN1C(=O)COC2=C1C=C(C=C2)C(=O)CSC3=NN=C4N3C=C(C=C4)N
28,303,302	C1=CC=C(C=C1)C(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,303	CC1=CC=C(C=C1)C(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,304	C1=CC(=CC=C1C(=O)CSC2=NN=C3N2C=C(C=C3)N)Cl
28,303,305	C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CSC3=NN=C4N3C=C(C=C4)N
28,303,306	COC1=CC=CC(=C1)C(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,307	COC1=CC(=C(C=C1)C(=O)CSC2=NN=C3N2C=C(C=C3)N)OC
28,303,308	C1=CC(=CC=C1C(=O)CSC2=NN=C3N2C=C(C=C3)N)Br
28,303,310	C1CCN(C1)CCSC2=NN=C3N2C=C(C=C3)N
28,303,311	C1CN(CC2=CC=CC=C21)C(=O)CSC3=NN=C4N3C=C(C=C4)N
28,303,312	C1=CC(=CC=C1CSC2=NN=C3N2C=C(C=C3)N)C#N
28,303,313	C1=CC=C2C(=C1)C(=O)N(C2=O)CSC3=NN=C4N3C=C(C=C4)N
28,303,315	CN(C)CCSC1=NN=C2N1C=C(C=C2)N
28,303,316	CC(=O)NC1=CC=C(C=C1)C(=O)CSC2=NN=C3N2C=C(C=C3)N
28,303,317	CC1=C(SC(=N1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)C(=O)C
28,303,319	CC(=O)NC1=CN=C(C=C1)S(=O)(=O)CC(=O)O
28,303,321	CC1=CC2=C(C=C1C)N(N=N2)CC3=CC=C(C=C3)C(=O)O
28,303,323	CC1=CC2=C(C=C1C)N(N=N2)CC3=CC=C(O3)C(=O)O
28,303,325	CC1=CC2=C(C=C1C)N(N=N2)CC3=CC(=CC=C3)C(=O)O
28,303,326	CC1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N
28,303,327	CC1=C(C=C(C=C1)C2=CN3C=CC=C(C3=N2)N)C
28,303,328	CCC1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N
28,303,329	CC(C)C1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N
28,303,330	C1CCC2=C(C1)C=CC(=C2)C3=CN4C=CC=C(C4=N3)N
28,303,331	C1=CN2C=C(N=C2C(=C1)N)C3=CC=C(C=C3)Br
28,303,332	C1=CN2C=C(N=C2C(=C1)N)C3=CC=C(C=C3)F
28,303,333	C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CN4C=CC=C(C4=N3)N
28,303,334	C1=CN2C=C(N=C2C(=C1)N)C3=C(C=C(C=C3)Cl)Cl
28,303,335	C1=CC=C2C=C(C=CC2=C1)C3=CN4C=CC=C(C4=N3)N
28,303,336	CC1=CC(=C(C=C1)C2=CN3C=CC=C(C3=N2)N)C
28,303,337	C1COC2=C(O1)C=CC(=C2)C3=CN4C=CC=C(C4=N3)N

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Size of downloaded dataset files:

246 MB

Size of the auto-converted Parquet files:

246 MB

Number of rows:

10,000,000