text stringlengths 3 2.21k | source stringclasses 1
value | num_tokens int64 1 939 |
|---|---|---|
CNCc1cccc(-c2cncc(C)c2)c1 | unichem_smiles | 18 |
COc1c(C)c(C(=O)Oc2ccccc2)c(OCc2ccccc2)c2c1CNC2 | unichem_smiles | 37 |
Nc1ccc(/N=N/c2ccccc2C2(/N=N/c3ccc(N)c4ccccc34)C=CC(C(=O)O)C=C2)c2ccccc12 | unichem_smiles | 54 |
ICC1[O+]=C(CCc2ccccc2)N2CCCC12.[I-] | unichem_smiles | 23 |
CC(CN)CC(O)=NC(C)c1ccc(Cl)s1 | unichem_smiles | 20 |
CC(C)(C)c1ccc([S+](c2ccccc2)C2CC=CCC2)cc1 | unichem_smiles | 28 |
CC(CN1CCN(C)CC1)NC(O)=NCC1(CO)CCCC1 | unichem_smiles | 24 |
CCCCCC[PH](CCC)(CCC)CCCCC | unichem_smiles | 11 |
CCOc1ccc(/C=C/C(O)=NC[C@H](C)O)cc1OC | unichem_smiles | 27 |
CN(Cc1nc(C(F)(F)F)cs1)S(=O)(=O)c1ccc(Cl)nc1 | unichem_smiles | 34 |
COC(=O)c1coc(-c2nc3oc2[C@@]24c5cc(F)ccc5N[C@@H]2Oc2ccc(cc24)C[C@H](N=C(O)[C@@H](O)C(C)C)C(O)=N[C@H]3C(C)C)n1 | unichem_smiles | 87 |
Cc1c(Cl)cccc1N1C(=O)C[C@@H]([NH2+]CCc2c[nH]c3ccccc23)C1=O | unichem_smiles | 45 |
C/C=C1/CN(Cc2ccc(OC)cc2)CC[C@H]1C(=O)c1cc2cc(Cl)ccc2[nH]1 | unichem_smiles | 46 |
Cc1csc(CN=C(O)C(C)Oc2ccccc2C#N)n1 | unichem_smiles | 28 |
CNS(=O)(=O)c1cc(N=C(O)C2=COCCO2)ccc1C | unichem_smiles | 30 |
CCCCCCC(C(=O)O)N(c1cncs1)C(CC)c1ccccc1 | unichem_smiles | 27 |
C[C@@H]1CC(O)=NC1c1ccccc1 | unichem_smiles | 18 |
C[C@@H]1[C@H](C)N(C(O)=NC(C2CCCC2)C2CCCC2)CC[S@@]1=O | unichem_smiles | 40 |
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C[n+]4ccn(CC(=N)O)c4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@](C)(Cc3ccc([N+](=O)[O-])cc3)[C@H]12 | unichem_smiles | 117 |
C[C@H]1[C@H](C)CCC[C@@H]1N=C(O)CN1C(=O)N(C)C2(CCCCC2)C1=O | unichem_smiles | 49 |
CC(C)(C)n1nc(C(F)(F)F)cc1OC(=O)c1ccc(Cl)cc1 | unichem_smiles | 33 |
CCOC(=O)COc1cc(Br)c(/C=C(/C#N)C(=O)OC(C)(C)C)cc1OCC | unichem_smiles | 40 |
CCOC(=O)[C@@H](OS(C)(=O)=O)[C@@H]1CC(C)=NO1 | unichem_smiles | 30 |
OC(CC1C(O)=Nc2ccccc21)=NNc1ccc(Cl)cc1 | unichem_smiles | 24 |
COc1cc2c(cc1OC)NC1=C(C2)N=CC=C(Cl)N1 | unichem_smiles | 29 |
CC(C)C(N=C(O)c1cccc(OC(F)(F)F)c1)C(=O)N1CCC(C)(NCc2ccc(S(C)(=O)=O)cc2)CC1 | unichem_smiles | 57 |
C=Cc1cccc2c1CN(C(=O)O)C2[C@@H]1C[C@@H](C(=O)OC)N(C(=O)[C@@H](N)C2CCCCC2)C1 | unichem_smiles | 60 |
CCc1csc(C2CCCN(c3cc(C(C)=O)ccc3C#N)C2)n1 | unichem_smiles | 32 |
COc1ccc(C)cc1N=C(O)CN1CCNC[C@@H]1C | unichem_smiles | 26 |
C[C@H](c1ccc(OC(F)F)cc1)S(=O)(=O)Cc1cccc(F)c1 | unichem_smiles | 36 |
C#CCOc1ccc(Nc2nc(Nc3ccc(C(C)C)c(S(N)(=O)=O)c3)ncc2F)cc1 | unichem_smiles | 45 |
CCN(CC)C(=O)CC(=O)C=C(Cl)Cl | unichem_smiles | 22 |
CC(C)(C)OC(=O)N1[C@@H](C[C@H](O)c2cnc(Cl)s2)COC1(C)C | unichem_smiles | 43 |
C=C1C=C(N=c2[nH]c(C#N)cn(C(COC)C3CC3)c2=O)C(C)=NC1=O | unichem_smiles | 47 |
O=C(CO)c1ccc(Br)cc1[N+](=O)[O-] | unichem_smiles | 24 |
N=C(O)C1CCC(CN=C(O)c2cnc(-c3ccncc3)s2)O1 | unichem_smiles | 33 |
Cl.N#Cc1ccccc1OCC1CCC2CN(c3ncc(F)cn3)CCN2C1 | unichem_smiles | 32 |
CC(C)(C)N/N=C(\C(O)=NC1=C(Cl)C(=O)c2ccccc2C1=O)C1C=CCS1(=O)=O | unichem_smiles | 50 |
CSc1nc(NN)cc(NCCc2ccc(F)cc2C)n1 | unichem_smiles | 23 |
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(O)=Nc1cc(Cl)ccc1C | unichem_smiles | 35 |
Cc1cccc(COc2ccc([N+](=O)[O-])cc2C=C2SC(=O)N=C2O)c1 | unichem_smiles | 38 |
CC(C)(C)C[C@H](Cn1cnc2cc(Cl)c(Cl)cc21)N(C(=O)O)[C@@H](CO)CN1CCc2cc(F)ccc21 | unichem_smiles | 55 |
CC(C)(C)N=C(O)N1CCC(CN=C(O)CCS(=O)(=O)c2ccccc2)CC1 | unichem_smiles | 39 |
CN(C)c1cc(N=C(O)OC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=N)O)=C(O)[C@@]3(O)C(=O)C1=C2O | unichem_smiles | 91 |
Cc1c(ON2CCC2)ccc(N=[N+]=[N-])c1OCC1CCCCO1 | unichem_smiles | 29 |
Fc1cc(C(F)(F)F)cnc1C(F)F | unichem_smiles | 20 |
COC1=C(C#N)C(=O)N(C)C1=Cc1ccccc1 | unichem_smiles | 28 |
N=C(O)N(Cc1ccccc1)c1cccnc1Cl | unichem_smiles | 21 |
Cc1ccc([NH+]=C(O)CN2CCC[C@H]2c2cccs2)c(Br)c1 | unichem_smiles | 33 |
[CH2-][NH2+]C(=O)CCC1CCCCC1 | unichem_smiles | 19 |
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C/C(=N\NC(=N)O)CC[C@]4(C)[C@@H]3CC[C@@]21C | unichem_smiles | 74 |
COc1ccc(-n2cc(C(O)=Nc3cc(F)ccc3F)nn2)cc1 | unichem_smiles | 29 |
C=C(C)/C=C(\C#N)C(=N)O | unichem_smiles | 20 |
COC(=O)c1c(N=C(O)COC(=O)c2ccncc2)sc2c1CC[C@H](C)C2 | unichem_smiles | 43 |
CCN(CC)C(=S)Oc1cc(Br)c(OC)cc1C(=O)c1ccccc1 | unichem_smiles | 33 |
CCCCc1cccc([C@H]2C3Sc4ccccc4C3[C@@H](C)C2C)c1 | unichem_smiles | 32 |
Cc1ccccc1OCC(O)=Nc1cccc(CN2CCC[C@@H]2C(=[NH2+])O)c1 | unichem_smiles | 36 |
COC(=O)C12C=CC=CC1=NC=C2 | unichem_smiles | 19 |
CC(C)c1c(-n2cn[n+](C)n2)ccc(Cl)c1I | unichem_smiles | 27 |
COCCOc1ccc2cc(C3(c4ccc5c(C)c(OCCOC)ccc5c4)c4ccccc4C(=O)c4ccccc43)ccc2c1C | unichem_smiles | 52 |
COc1cc2c(cc1OC)C(C)(c1ccccc1)N(C(=O)OCc1ccccc1)CC2 | unichem_smiles | 37 |
COC(=O)[C@]1(C)CC[C@H](N)C1 | unichem_smiles | 23 |
CCOC(=O)Cc1cc(C)nc2nncn12 | unichem_smiles | 19 |
Clc1cccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccncc2)c1 | unichem_smiles | 39 |
CCN(Cc1nc(O)c2ccccc2n1)C(=O)C1CCCNC1.Cl | unichem_smiles | 30 |
CN=C(NCCCc1nc2ccccc2[nH]1)NCc1ccc(F)cc1C(F)(F)F | unichem_smiles | 35 |
Cc1nc(C2(CO)CC2)[nH]c1-c1ccccc1Br | unichem_smiles | 25 |
COc1ccc(NC(O)=NCCCOC2CCCCC2)cc1 | unichem_smiles | 19 |
CN1CCN(Cc2ccc(N=C(O)c3cncc(C#CC([NH3+])=C4CCC(C(F)(F)F)=CC4=N)c3)cc2C(F)(F)F)CC1 | unichem_smiles | 62 |
N#Cc1cccnc1-n1cc(N=C(O)c2cc(C(N)=O)n(-c3ccccc3)n2)cn1 | unichem_smiles | 42 |
NC1CCC(F)(c2cc(Br)ccc2F)C1 | unichem_smiles | 18 |
Cc1ccc(F)cc1C(=Cc1ccc(-c2ccc(C(=O)NCCN3CCCC3)cc2)o1)C([NH3+])=O | unichem_smiles | 47 |
CCN=C(O)C1CCN(C(=O)Cc2cccc(OC(C)C)c2)CC1 | unichem_smiles | 33 |
CCCCN=C(O)C(c1ccc(O)cc1)N(C(=O)CCCC)c1ccccc1Cl | unichem_smiles | 33 |
COc1cccc(OC)c1OC[C@@H](O)CN=C(O)Nc1ccc(F)c(F)c1 | unichem_smiles | 36 |
CN=C(NCCCOCC1CCOC1)NCc1cn2ccsc2n1.I | unichem_smiles | 25 |
CC=Cc1cc(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc(OC)c1OC | unichem_smiles | 39 |
CCc1nc[nH]c(=NCCc2ccns2)c1F | unichem_smiles | 22 |
c1ccc(N(c2ccccc2)c2ccc3sc4cc(N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc6c5sc5ccccc56)ccc4c3c2)cc1.c1ccc(N(c2ccccc2)c2ccc3sc4cc(N(c5ccccc5)c5cc6c(cc5N(c5ccccc5)c5ccccc5)sc5ccccc56)ccc4c3c2)cc1.c1ccc(N(c2ccccc2)c2ccc3sc4cc(N(c5ccccc5)c5cc6sc7ccccc7c6cc5N(c5ccccc5)c5ccccc5)ccc4c3c2)cc1 | unichem_smiles | 196 |
COC(=O)C1NCCCc2cccc(Br)c21 | unichem_smiles | 18 |
CC1=NC(CCc2ccc(OCCCc3cccc(F)c3)c(C(F)(F)F)c2)(COP(=O)(C(C)(C)C)C(C)(C)C)CO1 | unichem_smiles | 57 |
CCOC(=O)CN(CC(=N)O)C(=O)c1ccc(F)cc1C | unichem_smiles | 29 |
CCCN(c1ccc([N+](=O)[O-])cc1Cl)S(C)(=O)=O | unichem_smiles | 28 |
CN1CCN(C(=O)Cc2cccc(Br)c2)C(CN)C1 | unichem_smiles | 26 |
COc1ccc(SN)cc1 | unichem_smiles | 9 |
CCCCCCCCOC(=O)[C@@H]1C(C)=Nc2nnnn2[C@@H]1c1cccs1 | unichem_smiles | 33 |
CCN(CC)Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(O)=N2)O4 | unichem_smiles | 94 |
C[NH+]1C=CC2=C(O)C(=O)C(SF)=CC2=C1 | unichem_smiles | 29 |
Cc1ccc(S[C@@H](CC(=O)O)C(F)(F)F)cc1 | unichem_smiles | 28 |
Cc1ccccc1C1CCN(C(O)=Nc2ccc(C(N)=O)nc2)CC1 | unichem_smiles | 31 |
CC(C)CCN=C(O)C(C)n1ccc2c(Cl)cccc21 | unichem_smiles | 25 |
O=C(c1nnc(C(O)=Nc2ccc(F)cc2)s1)N1CCC(C(O)=[NH+]CCCN2CCCC2)CC1 | unichem_smiles | 46 |
CC(N=C(O)C(CCC(=N)O)N=C(O)C(N)CC(=O)O)C(O)=NC(CCCCN)C(=O)O | unichem_smiles | 49 |
CSCCC1(c2ccc3ccccc3c2)N=C(O)N=C1O | unichem_smiles | 25 |
CC(C)(O)C1CCN(Cc2ccc(CC(=O)O)cc2)C1 | unichem_smiles | 28 |
CC1=C(C(O)=NC[C@@H]2C[C@H](F)CN2Cc2cnoc2C)CCC1 | unichem_smiles | 36 |
CC(N=C(O)N1CCC2CCC(C1)N2C)c1ccc(Cl)c(Cl)c1 | unichem_smiles | 33 |
CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(O)=NC1C(O)=N[C@@H]1CN)c1csc(N=C(O)OC(C)(C)C)n1 | unichem_smiles | 63 |
CCN(CC)CCOc1cccc(CNC(C)(C)C)n1 | unichem_smiles | 22 |
C=CS(=O)(=O)C1=CC(=NNC(=NNc2cc(SOO[O-])ccc2C(=O)[O-])c2ccccc2)C(=O)C(S(=O)(=O)[O-])=C1.[Cu+].[Na+].[Na+] | unichem_smiles | 78 |
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