text stringlengths 7 1.26k | source stringclasses 1
value | num_tokens int64 5 682 |
|---|---|---|
CCOC(=O)C1(C#N)C(c2cccc(OCc3ccc(Cl)cc3)c2)C1(Cl)Cl | unichem_smiles | 38 |
CCN(CC)C1CCN(c2cncc(N)n2)C1 | unichem_smiles | 22 |
COC(=O)c1cc(OC)c(OC)cc1N=C(O)N1CCc2nc[nH]c2[C@@H]1c1cccc[nH+]1 | unichem_smiles | 51 |
CN1C(=O)C2=NC(Cc3cccs3)=NC2=[N+](C)C1=O | unichem_smiles | 31 |
CC(n1cnnc1-c1nc(N=C(O)c2cc(-n3cnc(C4CC4)c3)c(N3CCC(C(F)(F)F)CC3)cn2)cs1)C(F)(F)F | unichem_smiles | 65 |
N=c1nc(O)c2nc(NN=C3C(=O)Nc4ccccc43)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | unichem_smiles | 63 |
CCN(C(O)=NCc1csc(-c2ccccc2)n1)C(C)c1cccc(OC)c1 | unichem_smiles | 34 |
O=C([C@H]1CCC(O)=N1)N1CCC(CN2CCOCC2)CC1 | unichem_smiles | 29 |
CC1CN(C2CC(F)C(COC(=O)CCC(N=C(O)OCC3c4ccccc4-c4ccccc43)C(=O)OC(C)(C)C)O2)C(=O)N=C1O | unichem_smiles | 67 |
O=C(N/N=C\c1ccc(-c2ccccc2)cc1)C(=O)Nc1ccccc1-c1ccccc1 | unichem_smiles | 40 |
CC1(C)CC(=O)c2cc(OCC(O)=NC3CCCC3)ccc2O1 | unichem_smiles | 28 |
CC(C)c1cc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)n(-c2ncccn2)n1 | unichem_smiles | 43 |
O=C(O)CN(Cc1cccc(CN=C(O)c2ccc(F)c(B(O)O)c2)c1)C(=O)c1ccc(F)c(B(O)O)c1 | unichem_smiles | 60 |
CCC(O)CC(C)(CC)N=[N+]=[N-] | unichem_smiles | 19 |
Cc1cc(C(C)Nc2cccnc2C(=O)O)c2oc(-c3ccccc3F)c(C)c(=O)c2c1 | unichem_smiles | 46 |
CCN(CC(C)C)C(O)=Nc1ccccc1S(=O)(=O)NC(C)(C)C | unichem_smiles | 34 |
C[C@]12C[C@H](F)[C@H](C[C@@H](Oc3cnc(-c4ccc(-n5ccnc5)cc4O)nn3)[C@@H]1F)N2 | unichem_smiles | 56 |
O=C(O)c1cc(N=C(O)CCC2CCCC2)c(F)cc1F | unichem_smiles | 28 |
CCN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OC(F)F)C(C)(C)C1=O | unichem_smiles | 42 |
COc1ccc(NC(=O)COc2ccc([C@H]3c4sc(O)nc4S[C@H]4[C@@H]5C[C@@H]([C@H]6C(=O)N(c7ccccc7C(F)(F)F)C(=O)[C@H]56)[C@H]34)cc2OC)cc1 | unichem_smiles | 96 |
CC(C)COC(=O)c1ccc(NC(=O)CCC(=O)OCC(O)=N[C@H](C)c2ccccc2)cc1 | unichem_smiles | 45 |
C[C@@H](N)c1cccc(N=C(O)Nc2cnoc2)c1 | unichem_smiles | 27 |
CN(C)Cc1cc(CN=C(O)Cn2cnc(-c3ccccc3)n2)ccc1F | unichem_smiles | 33 |
CCC(C)(CCO)N=C(O)C1CC12CCCc1ccccc12 | unichem_smiles | 23 |
CCC(C)(C)N=C(O)CN1CCN(CC(O)=NC(C)C)CC1 | unichem_smiles | 29 |
CC1(C)CN(c2cccc(Br)c2)C(=O)O1 | unichem_smiles | 23 |
C=CCN=C(O)C1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1 | unichem_smiles | 38 |
CNC(C(O)=NC(C(=O)N(C)C(C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(C(F)(F)F)c1 | unichem_smiles | 67 |
CC1c2cc(-c3ccccc3)ccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)cc3)c3ccc(-c4ccc5ccccc5c4)cc3)cc21 | unichem_smiles | 69 |
CN(C)c1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3S[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)cc1 | unichem_smiles | 71 |
Cc1ccc(-c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 | unichem_smiles | 31 |
Cc1ccc(NC(C)c2ccc(Br)o2)cc1C | unichem_smiles | 21 |
COC(OC)c1cccc(C(OC)OC)c1Br | unichem_smiles | 18 |
CCCCN(C)c1ccc(N=C(O)C(=O)NCC(=O)N2CCCC2)cc1 | unichem_smiles | 33 |
CN1CCN([C@@H]2C[C@H](CN)Cc3n[nH]cc32)CC1 | unichem_smiles | 31 |
COC(=O)[C@@H]1O[C@@]23C[C@H](OC(C)=O)[C@H]4C(C)(C)CCC[C@@]4(C)[C@H]2CC[C@H]1O3 | unichem_smiles | 63 |
CC1(C)CC(CCCC(=O)N2CCCCCCC2=O)CC(C)(CN2C(=O)N(CC3(C)CC(CCCC(=O)N4CCCCCCC4=O)CC(C)(C)C3)C2=O)C1 | unichem_smiles | 69 |
O=C(CN=C(O)C1CNC1)N1CCCCC1 | unichem_smiles | 21 |
COC1(CN=C(O)N2CCC(N3CC=CC3)C2)CCCCC1 | unichem_smiles | 27 |
CCC(C)(C)N=C(O)[C@H](C)Sc1nnc(N(C(C)=O)C2CC2)s1 | unichem_smiles | 38 |
COC(=O)c1sccc1CN(C)C(C)CS(C)(=O)=O | unichem_smiles | 27 |
Cc1ccc(S(C)(=O)=O)cc1C(=O)N(C[C@H]1CCOC1)C1CC1 | unichem_smiles | 38 |
O=C=C1C=NN2C=CC(N3CCC[C@@H]3c3cc(F)ccc3F)=C[C]12 | unichem_smiles | 38 |
C=C(C)C(O)=NCCC(Cl)N=C(C)O | unichem_smiles | 22 |
COc1cc(C(=O)/C=C/c2ccc(OC)c(OC)c2)ccc1C | unichem_smiles | 30 |
Cc1cc(N2CCC(OCC3CCCO3)CC2)ncc1Br | unichem_smiles | 23 |
Cc1ccc(CCc2ccc3ncsc3c2C)cc1 | unichem_smiles | 19 |
CC(C)CN(C)C(O)=NCCCN1CCN(c2ccccc2)CC1 | unichem_smiles | 27 |
c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(Sc4ccccc4-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6c(-c7ccccc7)cccc65)n4)cc3)n2)cc1 | unichem_smiles | 69 |
CCCOC(=O)c1cccc(C2CC2)c1COc1ccn(C)n1 | unichem_smiles | 27 |
COc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)ccc1OCCO | unichem_smiles | 33 |
O=C(Nc1ccc(CCl)cc1)c1cc(Cl)ccc1I | unichem_smiles | 24 |
CC(C)C(O)=NCCCNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1 | unichem_smiles | 35 |
CCCC1=C(C)C2=C(NC1c1c[nH]nc1C(F)(F)F)C(OCCN(C)CCOC)=CC1NN=CC21 | unichem_smiles | 48 |
C[C@H](N=C(O)[C@H]1CCCN1C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1 | unichem_smiles | 45 |
CN(C)CCOc1ccccc1C(O)=NC1CCN(c2ccccn2)C1 | unichem_smiles | 28 |
CC1(C(CCCN=[N+]=[N-])CC2CS2)CS1 | unichem_smiles | 22 |
Cc1ccc(N2CCC(C(O)=NCc3cccnc3OCC(F)F)CC2)nc1 | unichem_smiles | 31 |
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(S)CC1 | unichem_smiles | 33 |
CN(C)CCN=C(O)CN1C(=O)CSc2ccc(C(=O)N3CCCCC3)cc21 | unichem_smiles | 36 |
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)c1nc2nc(Cl)c[nH]c-2n1 | unichem_smiles | 58 |
N#CC1=C(N)ONC1c1ccc(Cl)c(OC(F)(F)F)c1 | unichem_smiles | 30 |
OC(Nc1ccc(Cn2cccn2)cc1)=[NH+]C[C@H](c1ccccc1)N1CCCC1 | unichem_smiles | 37 |
C/C=C(/C)OC(O)=N/N=C/c1ccccc1 | unichem_smiles | 23 |
Cc1cccc(-c2nnc(CN(C)Cc3ccccc3Br)o2)c1 | unichem_smiles | 27 |
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(CC(=O)N=c3cc(C)o[nH]3)CC2)cc1 | unichem_smiles | 56 |
CC1CCC(C(O)=NC2=N/C(=C3/C=CC=CN3)C(=O)C(=O)N2)CC1 | unichem_smiles | 41 |
CCCCCCCCc1cccc(OC(C)C(O)=Nc2cc(Cl)c(C)c(Cl)c2O)c1 | unichem_smiles | 35 |
CC1(C)OC(=O)c2ccc(-c3ccc4c(c3)CC[C@@H](CN(CC(COc3ccccc3)O[Si](C)(C)C(C)(C)C)C(=O)O)O4)cc2O1 | unichem_smiles | 70 |
CCOC(=O)CN=C(O)CCOc1ccccc1F | unichem_smiles | 20 |
CCn1nc(C)c(C(C)Nc2cc(F)cc(F)c2F)c1C | unichem_smiles | 31 |
C=C(Cl)COc1c(C=CC(=O)O)cccc1OC | unichem_smiles | 23 |
CCC(COC)N=C(O)c1cccc(C(F)(F)F)c1F | unichem_smiles | 26 |
Cc1c(CS)cc(N=[N+]=[N-])cc1B1OC(C)(C)C(C)(C)O1 | unichem_smiles | 36 |
COc1ccc(OCc2nc(CNCC(O)=NCC3CC3)cs2)cc1 | unichem_smiles | 26 |
Cc1nc2cc3c(cc2[nH]1)OC[C@H](NC(=O)C(=N)N(C)N)C(=O)N3C | unichem_smiles | 47 |
OCCOCCNc1ccccc1CC12C=CC(CC1)C2 | unichem_smiles | 21 |
N=c1ccnc(-c2cccc(-c3nn[nH]n3)c2)[nH]1 | unichem_smiles | 28 |
CC.N=C(N)/N=C1/c2ccccc2NC(c2cccc(OCc3ccccc3)c2)c2cc[nH]c21 | unichem_smiles | 43 |
Cc1noc(C)c1COc1ccccc1C(=O)N(C)CC(=O)Nc1ccc(F)cc1 | unichem_smiles | 39 |
Cc1cc([C@H](C#N)C(=O)c2nn(-c3ccc(F)c(F)c3)c3c2CCC3)nc(C)n1 | unichem_smiles | 48 |
CC(O)CC(C)(C)CNC(O)=NCc1cc(F)cc(Br)c1 | unichem_smiles | 28 |
OCC1O[C@@H](N2CC[N-]CCN([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)CC[N-]CC2)C(O)[C@@H](O)[C@@H]1O.[Cu] | unichem_smiles | 71 |
CCn1c(SCC(O)=NC[C@@H]2COc3ccccc3O2)nc2ccccc2c1=O | unichem_smiles | 35 |
CON(C)C(=O)c1csc(-c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1 | unichem_smiles | 41 |
CCN(/C=C(/C#N)C(=O)Nc1ccc(OC)cc1)c1ccccc1 | unichem_smiles | 31 |
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(O)c(OCC)c2)c(C)c1 | unichem_smiles | 54 |
CC(C)(C)OC(O)=N[C@H]1CCOCCC=C[C@@H]2C[C@@]2(C(O)=NS(=O)(=O)C2CC2)N=C(O)[C@@H]2CC(Oc3nccc4ccccc34)CN2C1=O | unichem_smiles | 81 |
CCN(C(=O)C1CCC(C(=O)O)CC1)c1ccncc1 | unichem_smiles | 28 |
CO/N=C(/C(=O)OC)c1cccc(C2CC2)c1CO/N=C(\C)c1cccc(C(F)(F)F)c1 | unichem_smiles | 46 |
COc1cccc(CCC(=O)N2CCC(N)CC2)c1.Cl | unichem_smiles | 23 |
Cc1cc(Br)cc(C)c1OCC(O)=Nc1cccc(OCc2ccccc2)c1 | unichem_smiles | 32 |
Cc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1cccs1 | unichem_smiles | 48 |
Cc1cc(C)c(Sc2c(Cc3ccccc3)cccc2[N+](=O)[O-])c(C)c1 | unichem_smiles | 38 |
Cc1cc(CCN=C=O)n(C)n1 | unichem_smiles | 18 |
C#CCN(C)C(=O)N=C(O)CC1(CC(=O)O)CCCC1 | unichem_smiles | 30 |
COCCOc1cccc(NS(=O)(=O)c2sccc2Br)c1 | unichem_smiles | 24 |
COc1ccc(-c2nc(C)c(C(O)=NCCN=C(O)c3ccc(C)c(F)c3)s2)cc1OC | unichem_smiles | 44 |
CC1(C(=O)O)CC2(C#N)c3ccccc3C1c1ccccc12.CCOC(=O)c1c[nH]c(=N)[nH]1.CCOC(=O)c1cnc(N=C(O)C2(C)CC3(C#N)c4ccccc4C2c2ccccc23)[nH]1 | unichem_smiles | 99 |
Cc1ccc2c(c1)CC1(CCC1)C2 | unichem_smiles | 18 |
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