image
imagewidth (px) 512
512
| smiles
stringlengths 7
40
| selfies
stringlengths 19
211
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|---|---|---|
O=C1C=2C=CC=CC2CC1=CC=3SC=C(Br)C3 | [O][=C][C][C][=C][C][=C][C][=Ring1][=Branch1][C][C][Ring1][=Branch2][=C][C][S][C][=C][Branch1][C][Br][C][=Ring1][=Branch1] |
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N#CC1=CC=C(OCC2=CC=C(Cl)N=C2Cl)C=C1 | [N][#C][C][=C][C][=C][Branch1][#C][O][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][Cl][C][=C][Ring1][S] |
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C=1C=C(C=CC1C=CCNC(C)C)C | [C][C][=C][Branch1][#C][C][=C][C][=Ring1][=Branch1][C][=C][C][N][C][Branch1][C][C][C][C] |
|
O(C1=CC(=C(OC)C=C1C)CNCN)C | [O][Branch2][Ring1][Ring2][C][=C][C][=Branch1][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][N][C][N][C] |
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O=C(OCC)CCCNC(=O)CSC1=NC=2C=C(Cl)C=CC2S1 | [O][=C][Branch1][Ring2][O][C][C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][C][=C][Branch1][C][Cl][C][=C][C][=Ring1][#Branch1][S][Ring1][#Branch2] |
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ClC=1C=NN(C1)C(C)C(C)CNC | [Cl][C][C][=N][N][Branch1][Ring2][C][=Ring1][Branch1][C][Branch1][C][C][C][Branch1][C][C][C][N][C] |
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ClCC(OCC)CC=C | [Cl][C][C][Branch1][Ring2][O][C][C][C][C][=C] |
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O=C(OC(C(=O)NCC)C)CSC1=CC=C2OCCOC2=C1 | [O][=C][Branch1][=N][O][C][Branch1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][S][C][=C][C][=C][O][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
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ClC1=NC(=NC=2SC(=CC12)C)SCC(=C)C | [Cl][C][=N][C][=Branch1][=C][=N][C][S][C][=Branch1][#Branch1][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][S][C][C][=Branch1][C][=C][C] |
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O=C(O)C(C)CCNC(=O)C1=CC=2C=C(Br)C=CC2OC1 | [O][=C][Branch1][C][O][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=C][Branch1][C][Br][C][=C][C][=Ring1][#Branch1][O][C][Ring1][O] |
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NC(C=1C=CC=CC1C)(CC)CC | [N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][C][Branch1][Ring1][C][C][C][C] |
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FC1=CC(Br)=CC=C1C(NC)C2=CC=C3OCCC3=C2 | [F][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][Branch1][Ring1][N][C][C][=C][C][=C][O][C][C][C][Ring1][Branch1][=C][Ring1][=Branch2] |
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O=C(N)C1(NCCC)CCCC(SC2=NC=CN2)C1 | [O][=C][Branch1][C][N][C][Branch1][Branch1][N][C][C][C][C][C][C][C][Branch1][=Branch2][S][C][=N][C][=C][N][Ring1][Branch1][C][Ring1][S] |
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O(CC)CCN1CCN(C=2C=CC=C(N)C2)CC1 | [O][Branch1][Ring1][C][C][C][C][N][C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][N][C][=Ring1][#Branch1][C][C][Ring1][=N] |
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N#CC(C(=O)OC)(C1=CC=C(OC)C(OC)=C1)CCCBr | [N][#C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][C][Br] |
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O=S(C=1C=CC=C(F)C1)CC2=CC=C(F)C(=C2)CN | [O][=S][Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][N] |
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N=1C=CC=C(OC)C1OC2CC(CN)C2 | [N][C][=C][C][=C][Branch1][Ring1][O][C][C][=Ring1][Branch2][O][C][C][C][Branch1][Ring1][C][N][C][Ring1][=Branch1] |
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O=C(N1CCCC1)CN(C2=CC=C(C=C2Br)C(O)C)C | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][C][Branch1][C][O][C][C] |
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O=C(O)C1=CC=C(I)C(OCC=2C=CN=CC2Cl)=C1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][I][C][Branch1][N][O][C][C][C][=C][N][=C][C][=Ring1][=Branch1][Cl][=C][Ring1][S] |
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O=C(OC)C1N(C(=O)C(N)C(C)C)CSC1 | [O][=C][Branch1][Ring1][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][Branch1][C][N][C][Branch1][C][C][C][C][S][C][Ring1][N] |
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O=S(C)C(C)CNS(=O)(=O)CCSC1=CC=CC(N)=C1 | [O][=S][Branch1][C][C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] |
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FC1=CC=C(Br)C=C1C2(C)COC2 | [F][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][O][C][Ring1][Branch1] |
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IC=1N=CN(C1I)C=2C=CN=CC2C | [I][C][N][=C][N][Branch1][Branch1][C][=Ring1][Branch1][I][C][C][=C][N][=C][C][=Ring1][=Branch1][C] |
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O=C(C=1N=NN(C1)C2CNC2)N(C)C3CCOC3C | [O][=C][Branch1][S][C][N][=N][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][N][C][Ring1][Ring2][N][Branch1][C][C][C][C][C][O][C][Ring1][Branch1][C] |
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O=C(OC)C(N(C(=O)C)C(C)CCC)CC=1C=CC=CC1 | [O][=C][Branch1][Ring1][O][C][C][Branch1][S][N][Branch1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C][C][C][=C][C][=C][C][=Ring1][=Branch1] |
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N=1C=CC(=CC1)CCC(NC)C2=CC(=C(C=C2C)C)C | [N][C][=C][C][=Branch1][Branch1][=C][C][=Ring1][=Branch1][C][C][C][Branch1][Ring1][N][C][C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][C] |
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FC(F)(F)C1CCCC(NC2CCCC(CCC)CC2)C1 | [F][C][Branch1][C][F][Branch1][C][F][C][C][C][C][C][Branch1][S][N][C][C][C][C][C][Branch1][Ring2][C][C][C][C][C][Ring1][#Branch2][C][Ring1][P] |
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N=1N=C(C=2C=C(N)C=C(N)C2)N(C1)C(C)C | [N][N][=C][Branch1][#C][C][C][=C][Branch1][C][N][C][=C][Branch1][C][N][C][=Ring1][Branch2][N][Branch1][Ring2][C][=Ring1][=N][C][Branch1][C][C][C] |
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O=S(=O)(NC(C)(C)CNC1=NC=C(F)C=C1F)C | [O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch1][N][C][Branch1][C][C][Branch1][C][C][C][N][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C] |
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OC1(CSCC1)CC2=NC=NN2CC(C)C | [O][C][Branch1][#Branch1][C][S][C][C][Ring1][Branch1][C][C][=N][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C] |
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ClC1CC(OCC2OCCC2)C1OCCOC | [Cl][C][C][C][Branch1][#Branch2][O][C][C][O][C][C][C][Ring1][Branch1][C][Ring1][O][O][C][C][O][C] |
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FC1=CC=CC(=C1)C(NCC=2OC=CC2C)C | [F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][O][N][C][C][O][C][=C][C][=Ring1][Branch1][C][C] |
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N1=NC(=CC=C1OCCCCC)C2=CC=C(OCC(C)CC)C=C2 | [N][=N][C][=Branch1][N][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][Branch1][C][C][C][C][C][=C][Ring1][N] |
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ClC1=NC=C(N=C1)CN2CCNCC2C | [Cl][C][=N][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][N][C][C][N][C][C][Ring1][=Branch1][C] |
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O=C(NC1=NN(C=C1)C2CN(C3=NC=CC=N3)CC2)C | [O][=C][Branch2][Ring1][N][N][C][=N][N][Branch1][Branch1][C][=C][Ring1][Branch1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][O][C] |
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O=C(N1CCN(C=2C=CN=C(Cl)C2)CC1)CC | [O][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][C][=C][N][=C][Branch1][C][Cl][C][=Ring1][#Branch1][C][C][Ring1][=N][C][C] |
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O=S(=O)(C=1C=NC=CC1NN)N2CCCC(C2)CC | [O][=S][=Branch1][C][=O][Branch1][O][C][C][=N][C][=C][C][=Ring1][=Branch1][N][N][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C] |
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O=C(C1=CC=C(C=C1)CC)C(SCCCC)C | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][Branch1][=Branch1][S][C][C][C][C][C] |
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O=C(C=1C=CC=2C=NNC2C1)N(CC)C3CCCC3 | [O][=C][Branch1][=C][C][C][=C][C][C][=N][N][C][=Ring1][Branch1][C][=Ring1][=Branch2][N][Branch1][Ring1][C][C][C][C][C][C][C][Ring1][Branch1] |
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O=C(NCC1CCCC(O)C1)NC2CCN(CCN(C)C)CC2 | [O][=C][Branch1][=C][N][C][C][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][N][C][C][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][Ring1][O] |
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O=C(N)CN1CC2CC2(CO)C1 | [O][=C][Branch1][C][N][C][N][C][C][C][C][Ring1][Ring1][Branch1][Ring1][C][O][C][Ring1][Branch2] |
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BrC(C1=CC=C(C=C1)C(C)(C)C)C2CCC(C)CC2 | [Br][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] |
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N=1C=C(C=CC1NC2(C)CCCC2)C(C)(C)C | [N][C][=C][Branch1][P][C][=C][C][=Ring1][=Branch1][N][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] |
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O=C(NCCOCCOCCNC(=O)CCCC)C | [O][=C][Branch2][Ring1][Ring1][N][C][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][C][C][C][C][C] |
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ClC1=CC=C(C=C1)CCNCC=2OC=NC2 | [Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][N][C][C][O][C][=N][C][=Ring1][Branch1] |
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O=C(O)C1CC(C)CC1C(=O)NC(C=2C=CC=CC2Br)C | [O][=C][Branch1][C][O][C][C][C][Branch1][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][Br][C] |
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O=C(N1C=CC=C1)CC(NOC)CC(C)C | [O][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][Branch1][Ring2][N][O][C][C][C][Branch1][C][C][C] |
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O(C)C1COC2OC3OCCC3C21 | [O][Branch1][C][C][C][C][O][C][O][C][O][C][C][C][Ring1][Branch1][C][Ring1][Branch2][Ring1][O] |
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O=C(O)C(NC(=O)CSC=1C=CC=CC1)C(O)C | [O][=C][Branch1][C][O][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][C][=Ring1][=Branch1][C][Branch1][C][O][C] |
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O=C(NCC(=O)NCC)N(CC)C(C(=O)O)(C)C | [O][=C][Branch1][#Branch2][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][C][C][C] |
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OCC(NC1CCCCC1)C2CCC2 | [O][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] |
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OC1=CC=C(C=C1)N2N=NN=C2SC | [O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C] |
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O=C(O)CC1(C2=CC=C3OCOC3=C2SC)CC1 | [O][=C][Branch1][C][O][C][C][Branch1][S][C][=C][C][=C][O][C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][S][C][C][C][Ring1][=C] |
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O=C(OC)C(C)C(S(=O)C=1C=CC=C(OC)C1)C | [O][=C][Branch1][Ring1][O][C][C][Branch1][C][C][C][Branch1][P][S][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=Ring1][Branch2][C] |
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O1C=CC(=C1)CNC2CCN(CCC2)C(C)C | [O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch1][C][N][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C] |
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O1CC(N(CCNC2CCCC2)CC1C)C | [O][C][C][Branch2][Ring1][Ring1][N][Branch1][O][C][C][N][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][C][C] |
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O=S(=O)(NC1=CC=C(C=C1O)C)C(C)(C)C | [O][=S][=Branch1][C][=O][Branch1][=C][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][Branch1][C][C][C] |
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O=C(NC1=NC=C(Cl)C=C1)C2SC=3C=CC=CC3C2Cl | [O][=C][Branch1][=N][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][S][C][C][=C][C][=C][C][=Ring1][=Branch1][C][Ring1][=Branch2][Cl] |
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O=C(O)C1=CC=CC(=C1NC(=O)NCCOCC2CC2)C | [O][=C][Branch1][C][O][C][=C][C][=C][C][=Branch2][Ring1][Ring1][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][Ring1][Ring1][C] |
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O=C(O)C1=NNC=2C=C3C(OCC3)=CC12 | [O][=C][Branch1][C][O][C][=N][N][C][C][=C][C][Branch1][=Branch1][O][C][C][Ring1][Branch1][=C][C][Ring1][N][=Ring1][=Branch2] |
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O=C(NC(C)(C)CCO)C=1C=NNC1 | [O][=C][Branch1][N][N][C][Branch1][C][C][Branch1][C][C][C][C][O][C][C][=N][N][C][=Ring1][Branch1] |
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O=C(NCCOC=1C=CC=CC1)CN2CCC(CN)CC2 | [O][=C][Branch1][=N][N][C][C][O][C][C][=C][C][=C][C][=Ring1][=Branch1][C][N][C][C][C][Branch1][Ring1][C][N][C][C][Ring1][Branch2] |
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O=C(NN=CC=1C=CC=C(OCC=C)C1)C(O)C | [O][=C][Branch2][Ring1][C][N][N][=C][C][C][=C][C][=C][Branch1][Branch1][O][C][C][=C][C][=Ring1][#Branch2][C][Branch1][C][O][C] |
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FC1=CC=C(C=C1)CN2C(=NC=3C=C(N)C=CC32)CC | [F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][#C][=N][C][C][=C][Branch1][C][N][C][=C][C][=Ring1][#Branch1][Ring1][#Branch2][C][C] |
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O=C(NC1CCCCC1SC)C2(CNCC2)C(C)C | [O][=C][Branch1][N][N][C][C][C][C][C][C][Ring1][=Branch1][S][C][C][Branch1][#Branch1][C][N][C][C][Ring1][Branch1][C][Branch1][C][C][C] |
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O=C(N)C(NC(=O)C(N)CC=1C=CC=CC1)(C)C | [O][=C][Branch1][C][N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][N][C][C][C][=C][C][=C][C][=Ring1][=Branch1][Branch1][C][C][C] |
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O=C1C=2C=CC=C(O)C2C(=O)C=3C1=CC(OC)=CC3C | [O][=C][C][C][=C][C][=C][Branch1][C][O][C][=Ring1][#Branch1][C][=Branch1][C][=O][C][C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][C][=Ring1][Branch2][C] |
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O=C(NCC(=O)N1CCSCC1C2CC2)NC3CCCCC3 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1] |
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O=C(O)C=1SC(=CC1)CNC(C)CCSC | [O][=C][Branch1][C][O][C][S][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][N][C][Branch1][C][C][C][C][S][C] |
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O=C(NC1=CC(=CC=C1OCC)CCCO)C | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=Branch1][=Branch2][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][O][C] |
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ClC=1C=C(C(OCC)=CC1C)C(CC=CCC)CCC | [Cl][C][C][=C][Branch1][N][C][Branch1][Ring2][O][C][C][=C][C][=Ring1][=Branch2][C][C][Branch1][=Branch1][C][C][=C][C][C][C][C][C] |
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N#CCCN1CCN(C(=O)C2=NC=C(N)C=C2)CC1 | [N][#C][C][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Ring1][#C] |
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O=C(OC)C=1C(=NSC1N2CCSCC2)N | [O][=C][Branch1][Ring1][O][C][C][C][=Branch1][=C][=N][S][C][=Ring1][Branch1][N][C][C][S][C][C][Ring1][=Branch1][N] |
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O1C=CC(=C1CNCC(C)C)CN(CC(=C)C)CC | [O][C][=C][C][=Branch1][N][=C][Ring1][Branch1][C][N][C][C][Branch1][C][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=C][C][C][C] |
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O=C(N1CCN(C(=O)C2CCCC2)CC1)CCCC=3SC=CC3 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][C][C][C][C][S][C][=C][C][=Ring1][Branch1] |
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O=C1OC2CCCCC2(C(=O)OCC)CC1P(=O)(OCC)OCC | [O][=C][O][C][C][C][C][C][C][Ring1][=Branch1][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][Ring1][#C][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C] |
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N#CC(=O)NCC1=CC=C2SCCCC2=C1 | [N][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][C][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
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FC1=CC=C(C=C1)CSC2=CC=C(OC)C=C2 | [F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][S][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
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O=C(N(C)C1CNCC1)COC2=CC=C(C=C2OC)C | [O][=C][Branch1][N][N][Branch1][C][C][C][C][N][C][C][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C] |
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N(=C(N)NCCCN(C=1C=CC=CC1)C)CC(=C)C | [N][=Branch2][Ring1][Branch1][=C][Branch1][C][N][N][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][C][C][C][=Branch1][C][=C][C] |
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O=C1C=NC=2C(=CC(=CC2C=3C=CC(OC)=CC3)C)N1 | [O][=C][C][=N][C][C][=Branch2][Ring1][=Branch1][=C][C][=Branch1][P][=C][C][=Ring1][=Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=Ring1][Branch2][C][N][Ring2][Ring1][Ring1] |
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O=C(NCC1=CC=C2N=CC=CC2=C1)NCCCOC | [O][=C][Branch1][P][N][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][O][C] |
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S1C=CC(=C1)CN(CCCCCCNC2CC2)C3CC3 | [S][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch1][C][N][Branch1][=N][C][C][C][C][C][C][N][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
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O=C(NNC(=O)CN1C=2C=CC=C(N)C2N=C1C3CC3)C | [O][=C][Branch2][Ring1][=N][N][N][C][=Branch1][C][=O][C][N][C][C][=C][C][=C][Branch1][C][N][C][=Ring1][#Branch1][N][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1][C] |
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O=C(N)C=1OC(=CC1)C(N(CCC)CCC)C | [O][=C][Branch1][C][N][C][O][C][=Branch1][Branch1][=C][C][=Ring1][Branch1][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][C][C][C][C][C] |
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O=C1NNC(C=2C=CC=CC2)CC1=O | [O][=C][N][N][C][Branch1][=Branch2][C][C][=C][C][=C][C][=Ring1][=Branch1][C][C][Ring1][N][=O] |
|
O=C(O)C1(NC(C)C)CCC(N(C)CCCCC)C1 | [O][=C][Branch1][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][C][C][C][C][Branch1][#Branch2][N][Branch1][C][C][C][C][C][C][C][C][Ring1][S] |
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O=C(NC1=CC=C(N)C=C1C)CSC=2N=C(N)C=C(N2)N | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][S][C][N][=C][Branch1][C][N][C][=C][Branch1][Ring2][N][=Ring1][#Branch1][N] |
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ON=CC(CC=CCCC=CCC(N)C=1C=CC=CC1)(CC)CC | [O][N][=C][C][Branch2][Ring1][Branch1][C][C][=C][C][C][C][=C][C][C][Branch1][C][N][C][C][=C][C][=C][C][=Ring1][=Branch1][Branch1][Ring1][C][C][C][C] |
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BrC=1C=CC=CC1C=2N=C3C=CC=C(OC)N3C2 | [Br][C][C][=C][C][=C][C][=Ring1][=Branch1][C][N][=C][C][=C][C][=C][Branch1][Ring1][O][C][N][Ring1][Branch2][C][=Ring1][O] |
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ClC=1C=C(Cl)C=2OCCCC(NN)C2C1 | [Cl][C][C][=C][Branch1][C][Cl][C][O][C][C][C][C][Branch1][Ring1][N][N][C][=Ring1][=Branch2][C][=Ring1][=C] |
|
ClCCC1=NN=C(S1)C=2C=C(C=CC2OC)C | [Cl][C][C][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][=C][Branch1][Branch2][C][=C][C][=Ring1][=Branch1][O][C][C] |
|
O=C(O)CC1=NN=C(C=2C=NC=CC2)N1C | [O][=C][Branch1][C][O][C][C][=N][N][=C][Branch1][=Branch2][C][C][=N][C][=C][C][=Ring1][=Branch1][N][Ring1][O][C] |
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FC=1C=C(Br)C=C(C1)C(OC)CN | [F][C][C][=C][Branch1][C][Br][C][=C][Branch1][Ring2][C][=Ring1][#Branch1][C][Branch1][Ring1][O][C][C][N] |
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O=C(NC=1C=CC=CC1N(C)C)C2=NNN=C2 | [O][=C][Branch1][#C][N][C][C][=C][C][=C][C][=Ring1][=Branch1][N][Branch1][C][C][C][C][=N][N][N][=C][Ring1][Branch1] |
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ClC1=CC=C(C=C1)CC(NCCC)C2=CC=CN=C2C | [Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][Branch1][N][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C] |
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O=C(O)C1CN(C(=O)NC2=NC=C(OC)C=N2)CC(C)C1 | [O][=C][Branch1][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring1][O][C][C][=N][Ring1][Branch2][C][C][Branch1][C][C][C][Ring2][Ring1][C] |
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N=1C(=NC(=CC1NN)N2CCC(N(C)C)C2)COC | [N][C][=Branch2][Ring1][=Branch2][=N][C][=Branch1][#Branch1][=C][C][=Ring1][=Branch1][N][N][N][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][Branch2][C][O][C] |
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N=1OC(=NC1CC(C)(C)C)C(N)C(C)C | [N][O][C][=Branch1][=C][=N][C][=Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][C][Branch1][C][C][C] |
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O=C(NC1=NN=C(S1)C2CCOCC2)NCC3(O)CCCC3 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1][N][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1] |
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Molecules in this set
- have a molecular weight of fewer than 1500 Daltons,
- not possess counter ions,
- only contain the elements C, H, O, N, P, S, F, Cl, Br, I, Se and B,
- not contain isotopes of Hydrogens (D, T),
- have 3–40 bonds,
- not contain any charged groups including zwitterionic forms,
- only contain implicit hydrogens, except in functional groups,
- have less than 40 SMILES characters,
- no stereochemistry is allowed.
The original dataset from Decimer was imported and randomly sampled. 516x516 sized images were generated using RDKit.
Reference
Rajan, Kohulan; Zielesny, Achim; Steinbeck, Christoph (2021): DECIMER 1.0: Deep Learning for Chemical Image Recognition using Transformers. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.14479287.v1
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