text stringlengths 7 1.26k | source stringclasses 1
value | num_tokens int64 5 682 |
|---|---|---|
COc1cc(C(=O)OC(C)C(O)=NC2CCCCC2C)cc(OC)c1OC | unichem_smiles | 32 |
CCCC1N=C(O)C(C)N(c2cccc(COC)c2)C1=O | unichem_smiles | 28 |
COc1ccccc1S(=O)(=O)C(C)C(O)c1ccccc1 | unichem_smiles | 27 |
O=C(c1c[nH]nc1C1CCOC1)N1CCCC(OCCO)C1 | unichem_smiles | 29 |
CC(CCN(C)C)NCCC(C)(C)C(=N)NO | unichem_smiles | 22 |
CC(C)n1c(SCC(=O)N2CCCc3ccccc32)n[nH]c1=N | unichem_smiles | 32 |
C/C=C/N1CCc2c(cc(OC(C)=O)c(OC(C)=O)c2Cl)C(c2ccccc2)C1.Cl | unichem_smiles | 45 |
CCNC(C)c1ccc(N(C)CCc2ccccn2)cc1 | unichem_smiles | 22 |
CN(C(=O)Cc1c[nH]c2ccc(F)cc12)C1CCc2ccccc2C1 | unichem_smiles | 34 |
CN1C(=O)C(Cc2ccccc2)(C2CCNCC2)N=C1O | unichem_smiles | 28 |
CCCN=C(O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 | unichem_smiles | 53 |
CC(Nc1cnns1)c1cc(Cl)ccc1Cl | unichem_smiles | 18 |
COc1ccc2sc(C(=O)N=c3nc(C4CCNCC4)[nH]n3C)c(C)c2c1.Cl | unichem_smiles | 42 |
Cc1cc(C(=O)NCC(C)C)ccc1NN=C(C#N)C#N | unichem_smiles | 30 |
COc1cccc(Br)c1NC(=N)O | unichem_smiles | 15 |
OC(=Nc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1)C1CCCC1 | unichem_smiles | 37 |
CCc1ccc2c(=O)c3c(C)cccc3sc2c1 | unichem_smiles | 22 |
CC/C(=C(\c1ccccc1)c1ccc(ONN)cc1)c1ccccc1 | unichem_smiles | 28 |
CCc1cc(C(O)=NCc2cccc(COC(C)(C)C)c2)cc(O)n1 | unichem_smiles | 32 |
CN(C)C(=O)c1cc(=NCC2CC3CCC2C3)cc[nH]1 | unichem_smiles | 30 |
O=C(NCc1ccc(F)cc1)C(=O)Nc1ncc(Cc2ccccc2)s1 | unichem_smiles | 34 |
OC(Nc1cccc(Cl)c1)=[NH+]CCN1CCN(c2ccccc2F)CC1 | unichem_smiles | 31 |
CN(C)[C@@H]1CCc2ccc(OC(=O)C(C)(C)C)cc21 | unichem_smiles | 29 |
CCC(CC)N(CCO)C(=O)C1Cc2ccccc2CN1 | unichem_smiles | 24 |
Cc1cc(C(N)=O)ccc1NC(=O)CN1CCC(C(=O)N2CCCC2C(O)=Nc2ccc(Cl)c(C(O)=NC3CCCCC3)c2)CC1 | unichem_smiles | 59 |
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3c[nH]c4ccccc34)cc2)C1 | unichem_smiles | 58 |
CN=C(O)CNC(C)COC | unichem_smiles | 13 |
c1ccc(CNCn2cccc2)cc1 | unichem_smiles | 13 |
CC(C)Cn1nccc1[C@H]1C[C@@H]1C(=O)O | unichem_smiles | 29 |
COc1cc(F)cc(NN=C(O)C2CC2(Cl)Cl)c1 | unichem_smiles | 26 |
CCCN1C(=O)C(Cc2nc3ccccc3c(=O)n2-c2cccc(C)c2)c2cc(C)ccc21 | unichem_smiles | 43 |
CC[C@H](C)C(=O)N1CCC[C@H](C(O)=NCCCc2nc(C)no2)C1 | unichem_smiles | 38 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N=C(O)C(CC(C)C)N=C(O)C(N)CC(C)C)C(O)C(C)O1 | unichem_smiles | 89 |
C[C@@H]1[C@@H](c2ccccc2)C(C#N)(C#N)[C@@]2(C#N)C(O)=N[C@@]1(N)[C@@H]2C | unichem_smiles | 56 |
Clc1ccc(Nc2cnnc(N3CCN(c4ccccc4)CC3)n2)cc1 | unichem_smiles | 30 |
CC(c1ccccc1Cl)N(C)CCOCCN.Cl | unichem_smiles | 19 |
C1=CC=C2[N-]C=S=C2C=1.[CH3-].[K+] | unichem_smiles | 28 |
C[C@H](N=C(O)c1ccc2c(c1)CNC2)C(=O)O | unichem_smiles | 31 |
[N-]=[N+]=NOC(Cl)(OCc1ccccc1)c1ccccc1O | unichem_smiles | 26 |
Cc1sc(NN/C=C2/C=CC(=O)C([N+](=O)[O-])=C2)nc1-c1ccccc1 | unichem_smiles | 42 |
CC1(C)CCN(C(=O)c2cccn2CC(=O)O)CCS1 | unichem_smiles | 28 |
COc1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)c2ccccc12 | unichem_smiles | 38 |
CC#CCOc1ccc2c(c1)C(=O)N(C[C@]1(c3ccc(-c4cc(C)ccn4)cc3)C(=O)N(COCC[Si](C)(C)C)C(=O)N1CC#CC)C2 | unichem_smiles | 75 |
CN=C(O)c1ccc(C)c(N=C(O)CCN=C(O)C2CCN(CC(O)=Nc3cccc(C(O)=Nc4ccc(F)c(F)c4)c3C)CC2)c1 | unichem_smiles | 68 |
Cc1ccncc1N=C(O)CC[C@H]1CCCCN1 | unichem_smiles | 23 |
COc1ccc(N2CCN(c3nc(N=C(C)O)c(C(=O)c4ccccc4)s3)CC2=O)cc1 | unichem_smiles | 45 |
NCCC1=CC(=O)C(=O)C=C1 | unichem_smiles | 18 |
CCCCCCCC(O)=NC(CCC)c1nn[nH]n1 | unichem_smiles | 18 |
CC(=O)Oc1ccc(C=CCl)cc1 | unichem_smiles | 17 |
CC1COCC(C)N1C(=O)C1CN(Cc2ccccc2)CCO1 | unichem_smiles | 28 |
CCO[Si](CCCNC(CC[Si](OC)(OC)OC)OCC1CO1)(OCC)OCC.CO[Si](OC)(OC)C(CCN)CCN | unichem_smiles | 45 |
C=CC=N/C=C(\C)c1ccc(CN)cc1 | unichem_smiles | 20 |
Cc1nccc(-c2cccc(NCC(=O)N3CC(O)=Nc4ccccc43)c2)n1 | unichem_smiles | 34 |
CCN(CC)C(=O)c1oc2ccccc2c1N=C(O)[C@@H](C)Oc1ccccc1 | unichem_smiles | 37 |
O=C([O-])[C@H]1Nc2c(cccc2[N+](=O)[O-])[C@@H]2[C@@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@H]21 | unichem_smiles | 69 |
CC(C)(C)OC(O)=Nc1cnn(-c2cc(B3OC(C)(C)C(C)(C)O3)cn3ncc(C#N)c23)c1 | unichem_smiles | 51 |
COC(=O)/C=C1\S/C(=N\Cc2ccc(F)cc2)N(Cc2ccc(F)cc2)C1=O | unichem_smiles | 44 |
Cc1ccc(N2C3CCC2CN(C(=O)C2CC(Nc4cccc5ncccc45)C2)C3)nc1 | unichem_smiles | 39 |
CC(C)(c1ccc(OCC(O)CN2CCOCC2)cc1)c1ccc(OCC(O)CCl)c(I)c1 | unichem_smiles | 41 |
CNC(c1cccc(Br)c1)c1c(C)cc[nH]c1=N | unichem_smiles | 27 |
Cn1nc(C2CCCC2)cc1NC(=O)c1sccc1-n1cnnn1 | unichem_smiles | 29 |
C[C@H]1Cc2ccccc2N1Cc1ccoc1C(=O)Nc1ccc(N=C(O)c2cccs2)cc1 | unichem_smiles | 45 |
C[C@@](O)(CC(=O)O)Cc1ccncc1 | unichem_smiles | 21 |
O=C1CN(C(=O)c2cccc(C(F)F)c2)CCN1Cc1ccc(Cl)cc1 | unichem_smiles | 36 |
CC[C@@H]1C[C@H](C(O)=NCc2ccc(C(=N)N)cc2)N2C(=O)[C@](N)(Cc3ccccc3)C[C@@H](OC)[C@H]12 | unichem_smiles | 64 |
CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C | unichem_smiles | 86 |
O=C(O)[C@@H]1CC=CC[C@H]1C([O-])=Nc1cccc(C2SCCCS2)c1 | unichem_smiles | 40 |
CN(CCCN=C(O)N1CCCN(S(C)(=O)=O)CC1)CC(F)(F)F | unichem_smiles | 33 |
OCc1cc(F)c(Cl)nc1Nc1ccc(Cl)cc1 | unichem_smiles | 22 |
COc1cc(C=NNc2ccccc2)ccc1OCC(O)=Nc1ccccc1C | unichem_smiles | 28 |
C=CCOC(=O)N1CC(n2ncc(C(=O)O)n2)C1 | unichem_smiles | 29 |
CC(C)(C)C1=CC=C=C[CH-]1.CC(C)(C)C1=CC=C=C[CH-]1.[F-].[F-].[F-].[Ru+3] | unichem_smiles | 53 |
N#CCCc1cc(CC(=O)O)ccc1/C=C/C(=O)O | unichem_smiles | 27 |
COCc1csc(N=C(O)c2csc(-c3ccc(F)c(F)c3)n2)n1 | unichem_smiles | 36 |
CCCC(CNC1CC1)N1CCSC(C)(C)C1 | unichem_smiles | 19 |
CCCc1ccc(C2COC(CCc3ccc(Cl)cc3)OC2)cc1 | unichem_smiles | 25 |
[C-]#[N+]c1c(-c2ccnc(NCCO)c2)sc(-c2nc[nH]n2)c1-c1ccc(Cl)cc1Cl | unichem_smiles | 49 |
C[C@H](N[C@H](C)c1ccco1)c1ccc(Cl)c(Cl)c1Cl | unichem_smiles | 33 |
CCCCN(CCN=[N+]=[N-])C(C)CC | unichem_smiles | 18 |
O=C1C(Cl)C(c2ccccc2[N+](=O)[O-])N1c1nnc(CN2c3ccccc3Sc3ccc(Cl)cc32)s1 | unichem_smiles | 50 |
NCCCc1cc2n(c1)CCCCO2 | unichem_smiles | 14 |
CN=C(O)Cc1ccc(C)[nH]1 | unichem_smiles | 17 |
C[C@@H]1COC[C@H](c2ccc3c(c2)CCCO3)N1 | unichem_smiles | 29 |
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN | unichem_smiles | 42 |
CC(N)C(O)=NC(CC(=N)O)C(O)=NC(CC(=N)O)C(O)=NC(CO)C(=O)O | unichem_smiles | 44 |
CCc1ccc(O[C@@H](C)CCO)cc1 | unichem_smiles | 18 |
COc1cc(/C=N\NC(=O)C(=O)NCc2ccco2)cc(I)c1OCC(O)=Nc1ccc(Cl)c(Cl)c1 | unichem_smiles | 50 |
CC(CCO)N=c1nc2ccccn2[nH]1 | unichem_smiles | 19 |
C[C@H](CC(C)(C)c1ccccc1)NC(O)=NCc1ccncc1 | unichem_smiles | 29 |
O=Cc1c(Cl)nc[nH]c1=NCCCCn1ccnc1 | unichem_smiles | 24 |
COc1ccc(OC)c([C@@H](C)N=C(O)CN2C(=O)[C@H](c3ccccc3)N(Cc3ccccc3)C2=O)c1 | unichem_smiles | 54 |
Cc1cc(N2CCN(C(=O)Cc3ccccc3)CC2)c(C#N)c(C)n1 | unichem_smiles | 37 |
Cc1cccc(C)c1-n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F | unichem_smiles | 42 |
CCCCC/C=C\C[C@@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCC(=O)O | unichem_smiles | 43 |
CCC[C@H](O)[C@@H]1C(=O)OC[C@H]1Cc1ccc2c(c1)OCO2 | unichem_smiles | 38 |
CCNCc1c(Cl)cccc1N1CCN(C2CC2)CC1 | unichem_smiles | 22 |
CCOC(=O)C1=C(CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccco2)NC(O)=NC1 | unichem_smiles | 47 |
COc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)CCO3)cc1F | unichem_smiles | 33 |
c1ccc(-c2nnc(-c3nnc(-c4ccc5c(c4)OCCO5)o3)o2)cc1 | unichem_smiles | 36 |
Cc1cc(C)n(C[C@H](C)CN=C(O)[C@@H]2CCCO2)n1 | unichem_smiles | 34 |
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