text stringlengths 7 1.26k | source stringclasses 1
value | num_tokens int64 5 682 |
|---|---|---|
CCCCCCCN(Cc1ccc(C(C)(C)C)cc1)C1C(=O)OC(C)(C=C(N)c2cc(OC)c(OC)c(OC)c2)OC1=O | unichem_smiles | 58 |
C[C@@H]1Cc2cc3c(c(O)c2C(=O)O1)C(=O)C(C1=C(O)C(=O)c2cc4c(c(O)c2C1=O)C(=O)O[C@H](C)C4)=C(N)C3=O | unichem_smiles | 88 |
Cc1ccccc1C(O)CNC1CCN(CC(F)(F)F)CC1 | unichem_smiles | 26 |
Cc1ccc(NC(=O)COc2cccc(/C=N\N=C(O)c3cccc(-n4cccc4)c3)c2)cc1C | unichem_smiles | 43 |
CN(C)C(=O)c1cccc(N=C(O)CNc2ccc(F)c(C(F)(F)F)c2)c1 | unichem_smiles | 41 |
CCOCC1CCCN(C(=O)C=Cc2ccc3ccccc3c2)C1 | unichem_smiles | 27 |
O=C(c1c[nH]c2ncc(Br)cc12)C1CCCCO1 | unichem_smiles | 26 |
Cc1nc(Cl)ccc1C(O)=Nc1cccc(CS(C)=O)c1C | unichem_smiles | 27 |
COc1ccccc1N=C(O)c1c(C)nn(C)c1C | unichem_smiles | 25 |
CC1(C)CN(C2CCCCCC2C#N)CC(C)(C)O1 | unichem_smiles | 24 |
CSCc1nc([C@@H](C)Cl)n[nH]1 | unichem_smiles | 20 |
CCOc1cc(-c2nc(S)nc(S)n2)cc(Br)c1C | unichem_smiles | 26 |
O=C(Cn1c(CCN=C(O)c2ccccn2)nc2ccccc21)N(Cc1ccccc1)C1CCCCC1 | unichem_smiles | 42 |
O=C(COc1ccc(-c2ccccc2)cc1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1 | unichem_smiles | 42 |
Cc1ccc(-c2c(Cl)cnn2CCN)cc1 | unichem_smiles | 19 |
COc1ccc(OC)c(C(O)=NC2CN(C(C)C)CC2C)c1 | unichem_smiles | 29 |
CC(O)=NCCCCO/N=C1/C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@H](C)[C@@]4(OCOC45COCO5)[C@@]3(C)C[C@H](O)[C@@]12F | unichem_smiles | 90 |
CCOc1cc([C@@H]2C(C(O)=Nc3ccccc3)=C(C)N=C3N=NNN32)cc(Br)c1OCc1ccc(C)cc1 | unichem_smiles | 53 |
C#CCOCCC(=O)N(Cc1cccs1)Cc1cccs1 | unichem_smiles | 24 |
Cl.Fc1cc2c(cc1Br)-c1nc(I)cn1CCO2.N=C([O-])c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2.[Cl-].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1 | unichem_smiles | 84 |
COCCOC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 | unichem_smiles | 35 |
C[C@H](N)C(=O)C[C@@H]1C[C@H](C(F)(F)F)CN(c2ccc(C(F)(F)F)c3ncccc23)C1 | unichem_smiles | 56 |
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN=C([O-])CCCCCCCCC | unichem_smiles | 69 |
CC1(C)CCc2c(C(O)=NC3CN4C(=N)N[C@@H](CN5C(=O)CCC5=O)[C@@H]5NC(=[NH2+])NC54C3(O)O)cccc21 | unichem_smiles | 64 |
CC(C)C1CN(C(O)=N[C@@H]2CCC(O)=N[C@H]2C(C)(C)C)CCO1 | unichem_smiles | 41 |
O=C(N=C(O)CNCCO)OCc1ccccc1 | unichem_smiles | 20 |
C1CC1.CC(=O)OCC1CC(N)C(OC(C)=O)C(Oc2ccc(C3CCCN3C)cn2)O1 | unichem_smiles | 44 |
CCC(C)(C)N(C)C(C)(C)CCC1CCNCC1 | unichem_smiles | 22 |
[N-]=[N+]=Nc1ncc(-c2ccco2)[nH]1 | unichem_smiles | 24 |
NCCCC(N=C(O)c1ccc2nccn2c1)C(O)=NC1CCCC1C(=O)O | unichem_smiles | 34 |
C.C.Cc1ccc2[nH]nc(Cl)c2c1Br.Cc1ccc2c(c(Cl)nn2C2CCCCO2)c1Br | unichem_smiles | 45 |
CCCCCC=CC1C2C=C(N3CCCC3)CC12 | unichem_smiles | 18 |
CC(C)(CN=C(O)c1ccccc1)NCC(=O)N1C[C@@H](F)CC1C#N | unichem_smiles | 37 |
COc1cc(C2N=C(O)N=C(C)C2C(=O)OCC(F)(F)F)ccc1O | unichem_smiles | 38 |
NC1CN=C(O)CC(O)=NCCC(C(=O)S)NCC1=O | unichem_smiles | 27 |
C[C@H](NC(O)=NCCN1CCCS1(=O)=O)[C@@H]1CCCO1 | unichem_smiles | 31 |
CCC(C)(CO)CNCc1nc(C)no1 | unichem_smiles | 16 |
CC[C@](C)(N=C(O)[C@@H]1CC(=O)N(c2cc(OC)ccc2OC)C1)C(=O)OC | unichem_smiles | 44 |
NC1CN(c2cncc(-c3cnc4c(c3)/C(=C3\C=c5c(-c6cccnc6)nccc5=N3)NN4)n2)C1 | unichem_smiles | 52 |
[N-]=[N+]=N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1 | unichem_smiles | 43 |
C[C@@H]1C[C@@H](N(C)S(=O)(=O)c2cc(C(F)(F)F)ccc2O)CCN1C | unichem_smiles | 45 |
CN=C(O)N[C@@H]1CCN(C(=O)[C@H]2CC(=O)N(C)C2)C1 | unichem_smiles | 40 |
COc1ccc2c(c1)C=C(C(=O)N1CC34COCC3(CN(C)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(O)=NS(=O)(=O)N(C)C)cc21 | unichem_smiles | 75 |
N=c1cc(Cc2cccc3nn(Cc4ccccc4)cc23)c2nn[nH]c2[nH]1 | unichem_smiles | 37 |
N#CCC(N)COc1ccccc1 | unichem_smiles | 12 |
CCCCN(C(=O)c1ccc(S(N)(=O)=O)o1)C(C)c1ccccc1 | unichem_smiles | 33 |
CCOCCCC(O)=Nc1cccc(Cl)c1S(C)(=O)=O | unichem_smiles | 23 |
CCCCCN(CCC(O)=NO)S(=O)(=O)c1ccc(C)cc1 | unichem_smiles | 25 |
CN1C(=Nc2ccc(CCN=c3[nH]c4ccccc4s3)cc2)SC2CCC[C@H]21 | unichem_smiles | 39 |
Cc1ccc(C#N)cc1C1(C)N=C(S)NC(N)=C1C#N | unichem_smiles | 31 |
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)N1 | unichem_smiles | 57 |
O[C@@H]1CC[C@H]1O[C@H]1CCCNC1 | unichem_smiles | 24 |
O=C1C=Cc2ccccc2C1=NNc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | unichem_smiles | 56 |
CCNC(C)c1ccc(N(CC)CC(F)(F)F)cc1Cl | unichem_smiles | 24 |
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/CCCCCC)COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | unichem_smiles | 112 |
CCC1CN(C(=O)c2cccc(OC)c2)CCC1N | unichem_smiles | 21 |
CCN(C)c1nc(-n2cc(C(=O)O)cn2)nc2ccc(N3CCCCC3)cc12 | unichem_smiles | 35 |
O=C(c1ccc(Br)cc1Cc1ccccc1Cl)c1ccc(Br)cc1Cc1ccccc1Cl | unichem_smiles | 35 |
O=P(O)(O)CN=c1ccc2cccc(-c3cccc4ccccc34)c2[nH]1 | unichem_smiles | 31 |
COC(=O)C1(CN=C(O)C2(CN=C(O)OC(C)(C)C)Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)C2)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1 | unichem_smiles | 79 |
CCN1C(=CC=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(CCCC(=O)On2c(O)ccc2O)c2ccccc21 | unichem_smiles | 52 |
O=C(OC1CCOC1=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2 | unichem_smiles | 37 |
Cc1cccc(Cc2cnc(N=C(O)CNC(=O)c3ccc(N4CCCC4=O)cc3)s2)c1Cl | unichem_smiles | 43 |
CCOc1cc(C(=O)N(C)[C@@H](C)c2cccc(N=C(O)c3ccccc3)c2)ccc1OC | unichem_smiles | 43 |
Cc1ccc(CSC2N=C(O)C(C)C(CN3CCCc4ccccc43)N2)cc1 | unichem_smiles | 34 |
Cc1csc(C(C)CN=C(O)C2CCCCN2S(C)(=O)=O)n1 | unichem_smiles | 32 |
Cc1ccc(OC(C)C)c(-c2c(C)sc3c(C(N)C(N)Cc4ccccc4)nc(-c4ccncc4)nc23)c1 | unichem_smiles | 52 |
O=C(O)c1cccc(C(=O)O)c1Nc1ccccc1Cl | unichem_smiles | 26 |
CC(O)=Nc1ccc(C(=O)N(CCCOC(C)C)CCC(=O)N2CC[NH2+]CC2)cc1 | unichem_smiles | 41 |
CCOC(=O)CNC(O)=NCCC(O)C(=O)O | unichem_smiles | 22 |
Cc1nn(C)c(=O)c(C(=O)N2CC=C(c3ccc4c(c3)OCCO4)CC2)c1C | unichem_smiles | 45 |
CCCC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)CC)C(=O)O)cc1OC(=O)CCC | unichem_smiles | 48 |
COC(=O)c1ccc(Cl)c(CN2CCC[C@@H](Cn3cncn3)C2)c1 | unichem_smiles | 35 |
C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1C(=O)O | unichem_smiles | 39 |
COc1ccc(-n2c(C(O)=NCc3cnccn3)c3n(c2=O)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)cc1 | unichem_smiles | 56 |
CC(C)(C)OCCOc1ccc(C(O)=NOCc2ccccc2)cn1 | unichem_smiles | 27 |
CC1CN(C)CCc2cc(Cl)sc21 | unichem_smiles | 15 |
COc1ccc([C@@H]2CC(=O)C3=C(C2)N=C(C)[C@H](C(=O)OCCOc2ccccc2)[C@H]3c2cccc(O)c2)cc1 | unichem_smiles | 63 |
C=C(CNCCc1[nH]c(I2C=CC=C(C)C2)nc1C)C1=CCC(C)(F)C=C1 | unichem_smiles | 44 |
OC(=N[C@@H]1C[C@H]1c1c(F)cccc1Cl)N1CCOCC1C1CCCO1 | unichem_smiles | 38 |
CC1CCCCC1OC(=O)CNCC(=N)O | unichem_smiles | 17 |
CCS(=O)(=O)CC(C)NCC(C)(C)c1ccc(OCC(C)C)cc1 | unichem_smiles | 33 |
CCCc1nc(NC)cc(=NCc2ccc(C)nc2)[nH]1 | unichem_smiles | 24 |
Cc1ccc(C)c(C(=O)c2snnc2C)c1 | unichem_smiles | 23 |
CF.CN1C=CC=C2C1=NC(=CC=C1C[N+](C)(C)CC(C=CC3=Nc4c(ccc[n+]4C)C3(C)C)=C1Cl)C2(C)C.CN1C=CC=C2C1=NC(=CC=C1C[N+](C)(C)CC(C=CC3=Nc4c(ccc[n+]4C)C3(C)C)=C1Sc1ccc(N)cc1)C2(C)C.I.Nc1ccc([S-])cc1.[I-] | unichem_smiles | 155 |
COC(=O)/C=C/C[C@@H](N=C(O)c1cc(C)cc(C)c1)C(=O)OC | unichem_smiles | 41 |
Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(O)=N[C@@](C)(C#N)C1CC1 | unichem_smiles | 41 |
CC(Sc1nc2ccccc2c(=O)n1C1CCCC1)C(O)=NC(C)c1ccc(F)cc1 | unichem_smiles | 37 |
CC1(C)OC2(CCCC2)c2ccc(-c3cccc(N(c4ccc(Br)cc4)c4ccc(Br)cc4)c3)cc21 | unichem_smiles | 44 |
CCc1ccc(-c2ccc(C(=O)N3CCN(CC(O)CC)CC3)o2)cc1 | unichem_smiles | 33 |
C[C@H](NC(=O)C(O)=Nc1ccc(-n2cncn2)cc1)c1ccc2c(c1)OCO2 | unichem_smiles | 42 |
CCCCCCCN1C(=O)C(OCCCc2cccc(OC(C)(C)C(=O)O)c2)N=[N+](C)C1=O | unichem_smiles | 44 |
CC(C)c1ccc(C(C)(F)F)c(F)c1 | unichem_smiles | 22 |
CC[C@]1(c2ccc(F)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 | unichem_smiles | 85 |
CCOC(=O)C=CCSc1ccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1 | unichem_smiles | 40 |
CCN=C(O)CN(CC)C(=O)C=Cc1ccc(OCC#N)cc1 | unichem_smiles | 30 |
COCC[C@@H]1C(=O)N2CCCc3[nH]c(=NCc4ccc(Oc5ccc(C(F)(F)F)nc5)nc4)nc(c32)N1C | unichem_smiles | 57 |
OC(=NCCCNc1ccccn1)NCC1C2Cc3ccccc3C12 | unichem_smiles | 25 |
O=C(c1cc(-c2ccncc2)on1)N1CCSCC1c1ccccc1 | unichem_smiles | 29 |
CNCC1(CN(C)Cc2ccccc2Cl)CCCC1 | unichem_smiles | 18 |
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