text stringlengths 3 2.21k | source stringclasses 1
value | num_tokens int64 1 939 |
|---|---|---|
COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3Cl)N(C)C(C)(C)C[C@H]4C)C2=O)cc1 | unichem_smiles | 60 |
CC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 | unichem_smiles | 46 |
CC.CC.Cc1sc2c(c1Cc1ccccc1)CN(CC1CC1)[C@@H](C)c1nnc(C)n1-2 | unichem_smiles | 44 |
COc1cccc(C2OC(CC(=O)O)c3nnc(C(C)(C)F)n3-c3ccc(Cl)cc32)c1Cl | unichem_smiles | 44 |
O=C1C=C2C(O)Oc3ccccc3C2N=N1 | unichem_smiles | 24 |
C=CCN(Cc1ccccc1)C(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12O3 | unichem_smiles | 66 |
C=NC(C)=N/C(=C\Cc1ccccc1)c1ccccc1 | unichem_smiles | 25 |
O=C(O)CCCNCc1ccc(C2CCCC2)cc1 | unichem_smiles | 19 |
CC(C)c1nc2n(n1)C[C@@H](N=C(O)C[C@@H]1OCCc3ccccc31)CC2 | unichem_smiles | 42 |
CCOc1ccccc1N(CC(O)=N/N=C\c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 | unichem_smiles | 49 |
CC(=O)c1c(N2CC3CCC(C2)N3C(=O)[C@@H](C)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N | unichem_smiles | 56 |
CCN(CC1=Cc2ccccc2OC1)CC(C)C#N | unichem_smiles | 22 |
O=S1(=O)CCC(N=C(O)CCc2ccc3[nH]ccc3c2)c2ccccc21 | unichem_smiles | 35 |
OC(CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12)=NCC1CCCO1 | unichem_smiles | 31 |
COCc1nc(OC)c2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)sc2n1 | unichem_smiles | 40 |
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 | unichem_smiles | 63 |
COC(=O)c1ccc(Cl)c(C(C)NS(C)(=O)=O)c1F | unichem_smiles | 30 |
CC(C)(N=C(O)CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)C(F)(F)F | unichem_smiles | 47 |
C[C@@H]1CNCCC1(F)F.Cl | unichem_smiles | 16 |
CC1(O)CN(S(=O)(=O)c2csc3ccc(Cl)cc23)C1 | unichem_smiles | 29 |
C=CCOc1ccc(/C=C(/C(=O)OCC)c2nccn2C)cc1Cl | unichem_smiles | 31 |
O=P([O-])([O-])[O-].[Fe+3].[Fe+3].[O-2].[OH-] | unichem_smiles | 31 |
Cc1[nH]nc(CCl)c1S(=O)(=O)N1CC(C)CC(C)C1C | unichem_smiles | 35 |
COCCN(CC1CCCN1)C(=O)Cc1ccccc1F | unichem_smiles | 22 |
CC1=C(c2ccc(-c3nccc4sc5ccc(-c6cc(-c7ccc8c(c7)C(Cc7ccccc7)c7ccccc7-8)c7ccccc7c6)cc5c34)cc2)N=C(c2ccccc2)CC=C1c1ccccc1 | unichem_smiles | 83 |
CC(C)(C)OC(O)=N[C@@H](CCN(Cc1ccccc1)c1ccc(Br)cc1)C(=O)O | unichem_smiles | 41 |
OC(=NCc1nnc2n1CCCC2)c1cccnc1N1CCCCC1 | unichem_smiles | 24 |
O=C1N2C[C@@H](CC[C@H]2c2nnc(CC3CCNC3)o2)N1OS(=O)(=O)O | unichem_smiles | 44 |
CCCOC(=O)CN(C(=O)COC)C1CCN(C(=O)OC(C)(C)C)C1 | unichem_smiles | 36 |
CN(C(=O)c1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1)c1ccccc1 | unichem_smiles | 47 |
CCOc1cc(COCC(=O)CC#N)cc(OCC)c1 | unichem_smiles | 23 |
C=C(CCCOCCCOc1ccccc1)C(=O)O | unichem_smiles | 20 |
Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3c(C)nn(C)c3Cl)CC2)cc1 | unichem_smiles | 46 |
c1ccc2cc(-c3nc(-n4c5ccccc5c5cc6c7c8ccc9ccccc9c8ccc7n(-c7ccc8ccccc8c7)c6cc54)nc4ccccc34)ccc2c1 | unichem_smiles | 61 |
CC(O)=Nc1cc(Cl)ccc1N=C(O)c1cnc(OCC2CC2)c(Cl)c1 | unichem_smiles | 36 |
CCC(c1nn2cccc2c(=O)n1Cc1cccc(F)c1)N(CCCN=C(O)OC(C)(C)C)C(=O)c1ccc(C)cc1 | unichem_smiles | 55 |
CC(C)(C)NCC(=O)N1CCn2ccnc2C1 | unichem_smiles | 22 |
COc1cc(/C=C/C(=O)c2ccc(C(=O)O)s2)cc(OC)c1[O-] | unichem_smiles | 38 |
CCCCCCCCCC(=O)O[C@@H](COCOCCCCCCCCCN=C(C)O)COP(=O)(O)O | unichem_smiles | 34 |
CC(N=C(O)COc1ccccc1C=O)c1cccc(N2CCCC2=O)c1 | unichem_smiles | 31 |
Clc1ccc(C2=NN=C(c3cccs3)c3cc(Cl)ccc3N2)cc1 | unichem_smiles | 31 |
CC(C)Oc1ccc2c(O)nnc(O)c2c1 | unichem_smiles | 22 |
COc1ccc(CN([C@@H](C)C2CC2)S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1 | unichem_smiles | 44 |
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(F)cc1)([C@H](C)Cl)O2 | unichem_smiles | 44 |
CN1CCN(C(=O)Cc2cccc(C3CC3(NS(=O)(=O)c3ccc(-c4cc(C(C)(F)F)on4)s3)C(=O)O)c2)CC1 | unichem_smiles | 62 |
OC[C@H]1OC(O)([C@@]2(OC3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O | unichem_smiles | 88 |
CC(C)COc1ccc(Cl)cc1CNC1CC1 | unichem_smiles | 18 |
CCCCCCCCCCCCCCCC(=O)OCC(O)CC(F)P(=O)(O)O | unichem_smiles | 25 |
Cc1c(CN2CCC[C@H](c3cc[nH]n3)C2)cc(C#N)n1C | unichem_smiles | 35 |
CC(NC(O)=NCC1(c2ccccc2)CC1)c1ccc2c(c1)CC(O)=N2 | unichem_smiles | 34 |
CC(C)[C@H]1N=C(O)C(C)(C)N=C(O)C[C@@H](C(O)=NCC2(c3cccc(F)c3)CCOCC2)N=C(O)c2ccccc2OCCN=C1O | unichem_smiles | 73 |
O=C1C(N=C(O)c2ccc(-c3ccccc3)nc2O)CCCN1c1cccnc1 | unichem_smiles | 34 |
CC1CCN(C(=O)c2coc3c2C(=O)CCC3)CC1(F)F | unichem_smiles | 30 |
C=C(C)NCC(OC(CC)CO)c1cccc(C)c1/C=C\C | unichem_smiles | 29 |
Nc1cc(N2CCOC2=O)ccc1N1CCN(C(=O)CO)CC1 | unichem_smiles | 29 |
C[C@H](Oc1ccc(OCc2ccccc2)cc1)C(O)=N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1 | unichem_smiles | 51 |
C=CCCN=C(O)NCc1ccccc1 | unichem_smiles | 15 |
Cc1nc(C)c(-c2c(C(=O)O)nnn2CC(=O)N(C)C)s1 | unichem_smiles | 36 |
CCCCC#CC(CC#N)(C(=O)OC)C(=O)OC | unichem_smiles | 22 |
Cn1c(C(Cc2ccccc2)N=C(O)OC(C)(C)C)nc2c1c(O)nc(=O)n2C | unichem_smiles | 44 |
CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCC)CCOC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-] | unichem_smiles | 43 |
CN(C)C(=O)Sc1cc2c(c3c1OC(C)(C)C3)C(c1ccccc1)=NC(C)(C)C2 | unichem_smiles | 44 |
CCCCCCCCNCCC(O)=NC(C)C | unichem_smiles | 12 |
CCC(C)C(=O)N1CCCC(C(O)=NCCc2cccc(OC)c2)C1 | unichem_smiles | 30 |
CCOCCOc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC[C@@H](O)COC(C)(C)C)cc2)n1 | unichem_smiles | 49 |
Cn1cccc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 | unichem_smiles | 29 |
CCN(CC)c1ccc(N=[N+]=[N-])c(Cl)c1-c1ccc(N(C)C)cc1 | unichem_smiles | 37 |
CC(=O)OC1C(=O)C2(C)CCC3SCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C | unichem_smiles | 65 |
Cc1nc(-c2ccc(S(=O)(=O)NCCCOCC3CC3)s2)cs1 | unichem_smiles | 30 |
CNC(=N)c1ccc2c(c1)ncn2C(COc1ccc(OC2CCN(C(C)=N)CC2)cc1)C(O)=NCC1CCC(C(=O)O)CC1 | unichem_smiles | 60 |
CCOC(=O)C1C(=O)Oc2c(C)c(C)c(OC(C)=O)c(C)c21 | unichem_smiles | 38 |
CC(O)=N/N=C(\C)Cc1cc(N)n(-c2ccccc2)n1 | unichem_smiles | 29 |
CS(=O)(=O)N[C@H]1C[C@@]2(CCN(C(=O)c3ccnnc3)C2)C1 | unichem_smiles | 42 |
CC1CCN(CC(O)Cn2cc(CO)c3ccccc32)CC1 | unichem_smiles | 24 |
CCc1cc(=N[C@H](C)[C@@H](C)N2CCOCC2)[nH]c(-c2ccccn2)n1 | unichem_smiles | 40 |
CCC(C)C(O)=Nc1cc(N=C(O)C(N=C(O)C2CCN(CC(=O)Nc3ccc(C(=O)N4CCC(C)CC4)cc3C)CC2)C(C)C)ccc1OC | unichem_smiles | 72 |
CCOc1ccc(NC(=O)CC(C)=NN=C(O)c2cc(OC)cc(OC)c2)cc1 | unichem_smiles | 36 |
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)cc1 | unichem_smiles | 49 |
C=c1[nH]c(-c2ccc([N+](=O)[O-])c(C)c2)n/c1=C/C(=NC)N=C(O)c1ccccn1 | unichem_smiles | 53 |
CCC(=O)N1CCC(C(=O)N(CC(=O)N2CCCC2)CC2CCCO2)C1 | unichem_smiles | 34 |
Cc1ccc(-c2noc(-c3cc(N)ccc3Cl)n2)cc1 | unichem_smiles | 25 |
CC(Nc1ccc2c(c1)nc(C1CC1)n2C)c1nccs1 | unichem_smiles | 29 |
Cc1cc(Br)c(C)c(O)c1C(N)CC#N | unichem_smiles | 24 |
C=C1C(=O)c2ccccc2N=C1CCCCCCCCCC | unichem_smiles | 21 |
CCCC[C@H](CC)C(=O)N1CCCC[C@@H]1CC(=O)O | unichem_smiles | 28 |
COc1ccc(N[C@@H](C)CC(=O)N2CCOC2=O)cc1 | unichem_smiles | 28 |
N#CCCCCN=Cc1cc2ccccc2nc1O | unichem_smiles | 16 |
N#C[C@H](Cl)C1CCCCC1 | unichem_smiles | 15 |
Cc1cc(C)c(NC([O-])=C2C=CC(=NS(=O)(=O)c3ccccc3)C=C2)c(C)c1 | unichem_smiles | 47 |
C#CC[C@@H]1CCC(COC(C)=S)O1 | unichem_smiles | 20 |
Cc1ccc(-n2nccn2)c(C(O)=N[C@@H](C)CCNCc2ccccc2)c1 | unichem_smiles | 36 |
C=C([C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@]1(C)F)N1/C(=C\C)C(=N)NC2C=[N+]21 | unichem_smiles | 72 |
C=CCn1c[nH+]c2c(c1=O)c1nc3ccccc3nc1n2N=Cc1cc(OC)c(OC)c(OC)c1 | unichem_smiles | 50 |
CC(/C=C/C=O)Cc1ccc(NC(=O)C(C)C)cc1 | unichem_smiles | 28 |
CC(C)(C)OC(=O)C1(N=C(O)OCc2ccccc2)CCCC1 | unichem_smiles | 29 |
CC1(C)Cc2occc2C(NCc2ccc(N=C(O)c3ccco3)cc2)C1 | unichem_smiles | 35 |
CCOc1ccccc1/C=C1\Oc2c(ccc3c2CN(Cc2ccccc2Cl)CO3)C1=O | unichem_smiles | 39 |
CN1CCN(C(CNCc2cc(Cl)c3c(c2)OCCCO3)c2cccs2)CC1 | unichem_smiles | 35 |
CCN1CCN(C2CCN(C(=O)Nc3ccc(OCCC(C)C)cc3)C2)CC1 | unichem_smiles | 36 |
COc1ccc(Cl)cc1N=C(O)CN(C)[C@@H](C)c1ccccc1Cl | unichem_smiles | 31 |
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