text stringlengths 7 1.26k | source stringclasses 1
value | num_tokens int64 5 682 |
|---|---|---|
CCn1c(=[NH2+])c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3ccccc3nc21 | unichem_smiles | 43 |
CCOC(=O)C1=C(CN2CCC[C@H]2C(=O)N(CC)CC)NC(O)=NC1 | unichem_smiles | 37 |
C[N+](C)=C1C=CC(=CC=C2C=CN(CCCC[N+](C)(C)C)C=C2)C=C1 | unichem_smiles | 42 |
O=[N+]([O-])c1ccc(S(=O)(=O)Oc2cc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c([N+](=O)[O-])c(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1 | unichem_smiles | 100 |
O=C(OCc1ccccc1)C1C2CCC(C2)C1N=C(O)CCOCC(F)(F)F | unichem_smiles | 37 |
N=C(O)CNC1Cc2ccccc21 | unichem_smiles | 15 |
CC(C)N=C(O)C1CCC(=O)N(C)C1c1cccc(F)c1 | unichem_smiles | 31 |
C[C@@H]1CO[C@@H](C)CN1C(=O)Cn1cc(C(F)(F)F)ccc1=O | unichem_smiles | 39 |
CS(=O)(=O)c1ccc(Oc2ccc(Br)c(F)c2)c(N)c1 | unichem_smiles | 32 |
O=C(O)c1cnc(N(CCO)C2CCCC2)c([N+](=O)[O-])c1 | unichem_smiles | 34 |
CC(C)(C)c1cc(NC(O)=NCCCC(O)=NC2CC2)n(Cc2ccccc2)n1 | unichem_smiles | 35 |
CC[C@H](C)[C@@H]1N=C(O)CCCN(S(=O)(=O)c2ccc(OC)c(C(O)=NC)c2)CCCN=C(O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)N=C1O | unichem_smiles | 87 |
CCC1(C(=O)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(O)=Nc3ncccc32)Cc2ccccc2CNC)CCN(C(=O)COCCOCCOCCOCCOCCOCCOC)CC1 | unichem_smiles | 79 |
C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCCC[C@H]1C(=O)O | unichem_smiles | 43 |
CC.CN=C(O)CCC1CN(C)CCO1 | unichem_smiles | 17 |
CS(=O)CC(NCc1cc(F)ccc1O)c1ccccc1 | unichem_smiles | 23 |
CCCCOCC(O)CC1=NC(C)(O)N=C1 | unichem_smiles | 19 |
COc1cccnc1N(C)C(=O)C1CCOc2ccccc21 | unichem_smiles | 24 |
CCCCCCCCc1c2ccccc2nc2ccccc12 | unichem_smiles | 14 |
CSC1(CC=O)CCCCO1 | unichem_smiles | 11 |
COc1c(C(F)F)ccc(C#N)c1CC(=O)O | unichem_smiles | 25 |
O=C(CN1C(=O)COc2ccccc2C1=O)c1ccc2c(c1)OCCO2 | unichem_smiles | 35 |
C=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCO.CC(C)(O)C(=O)c1ccc(OCCOC(=O)CC(O)=NCCN=C(O)CC=O)cc1 | unichem_smiles | 64 |
CN=C(O)Nc1ccc(NC(=O)CN=C(O)CN)cc1 | unichem_smiles | 26 |
C=CCn1c(SCC(O)=Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1C(C)Oc1ccc(Cl)cc1Cl | unichem_smiles | 47 |
COc1ccccc1-c1ncc(Br)cc1Br | unichem_smiles | 17 |
c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)cc1 | unichem_smiles | 60 |
Cn1nc(-c2ccccc2)c(-c2ccc(O)cc2)c1-c1ccccc1 | unichem_smiles | 30 |
CCCC(C)N1C(=O)C(CC)(CC)N=C(O)C1CC | unichem_smiles | 26 |
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)[O-])[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3N=C(C)O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)[O-])[C@H]([C@H]... | unichem_smiles | 305 |
Cc1cccc(OC(=O)CN=C(O)c2cc(C(C)(C)C)ccc2C)c1 | unichem_smiles | 34 |
COc1ccccc1C(=O)Nc1ccc(NC(=O)CCN=C(O)C2CCN(C(C)C(O)=Nc3ccc(Cl)c(C(=O)N4CCOCC4)c3)CC2)cc1 | unichem_smiles | 70 |
CS[C@H](C)c1cccc(N=C(O)N(Cc2ccncc2)C2CC2)c1 | unichem_smiles | 35 |
CCCc1ccc(-c2cccc3c(OC)c(CC4=CCCC(C(=O)CC(C)C5CCOCC5)CC4)cnc23)cc1 | unichem_smiles | 45 |
CN(C(=O)c1csc(CCN)n1)C(C1CC1)C1CC1 | unichem_smiles | 29 |
CCN(CCO)C(=O)C1CC2CCCCC2N1 | unichem_smiles | 20 |
CCCCCCN=C(O)C(C#N)C(=O)c1cccc(-c2nnc(C)o2)c1 | unichem_smiles | 35 |
C1=CC(c2cc[n+](Cc3cc(C[n+]4ccc(C5=CC=[N+]=C[CH+]5)cc4)cc(C[n+]4ccc(-c5ccncc5)cc4)c3)cc2)=CC=[N+]1 | unichem_smiles | 75 |
CC(C)[C@H](N=C(O)COc1ccccc1)C(O)=NC[C@@H]1COc2ccccc2C1 | unichem_smiles | 40 |
OCCC(OCc1ccccc1)[C@@H](O)COCc1ccccc1 | unichem_smiles | 23 |
OC(=NC(CCCCN=C(O)c1ccccc1)C1OCCO1)OCc1ccccc1 | unichem_smiles | 31 |
CC1CCN(c2cncc(-c3c[nH]c4ccc(-c5c(F)cccc5Cl)cc34)n2)CC1 | unichem_smiles | 39 |
CCC(O[Si](C)(C)C(C)(C)C)c1coc(C)c1 | unichem_smiles | 26 |
O=C(OCCn1ccccc1=O)c1ccccc1OCC1CCCO1 | unichem_smiles | 25 |
CCc1cccc2c1[NH2+]C=C2[C@H](CC(=O)N1CCN(CC)CC1)c1ccccc1OC | unichem_smiles | 42 |
C[C@H](CC(=O)O)C1OCCO1 | unichem_smiles | 19 |
C[C@H](N=C(O)[C@@H](c1cncc(F)c1)N(C(=O)[C@H]1C[C@@](C)(O)CN1C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)cc1)c1ccccc1 | unichem_smiles | 80 |
CCN(CC)Cc1ccc(C(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1 | unichem_smiles | 39 |
CNC1C(n2ccnc2-c2cccs2)CCC1(C)C | unichem_smiles | 23 |
COc1cc(CN(Cc2ccccn2)Cc2cc([N+](=O)O)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 | unichem_smiles | 57 |
CCOc1ccc2nc(N3CCCC(C(O)=NC4CCCCCC4)C3)sc2c1 | unichem_smiles | 29 |
CCC(C)/C(F)=C/F.[Sn+2] | unichem_smiles | 16 |
COc1ccc2cc(C(N)c3ccccc3Cl)oc2c1 | unichem_smiles | 22 |
C[C@@H]1CNC[C@H]1C(O)=NCc1ccc(S(N)(=O)=O)cc1 | unichem_smiles | 35 |
O=C(O)C1=CSC(C2CCCCC2)(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C(F)(F)F)CC2)N1 | unichem_smiles | 56 |
CCCCOc1ccc(C(C)(C)C)cc1C(O)(c1cc(C(C)(C)C)ccc1OCCCC)[C@@H](Cc1ccccc1)N/C=C1\C=CC=C(F)C1=O | unichem_smiles | 67 |
CCCCc1ccc(-c2nc3cc4c(cc3s2)[nH]c2cc3sc(-c5ccc(CCCC)cc5)nc3cc24)cc1 | unichem_smiles | 43 |
O=[N+]([O-])c1cccc(-n2cc(C(O)=Nc3ccc(F)cc3Cl)nn2)c1 | unichem_smiles | 37 |
O=C(O)[C@@H]1CN(C(=O)c2csc(-c3cnn(-c4ccccc4)c3)n2)CCO1 | unichem_smiles | 43 |
Cc1ccnc(Oc2cc(NC(=O)c3ccc(CN)cc3)ccc2C)c1 | unichem_smiles | 31 |
CN1CCNCC[C@H]1c1csc(Br)c1 | unichem_smiles | 20 |
Cn1ccs/c1=N/C(=O)c1ccc(S(C)(=O)=O)cc1 | unichem_smiles | 31 |
CCC(C(=N)S)C(O)=Nc1cc(F)c(F)cc1F | unichem_smiles | 27 |
COc1c(Cl)cc(C=NNc2ccc(Cl)c(Cl)c2)cc1Cl | unichem_smiles | 28 |
O=C(Cc1cccnc1)c1ccc([C@@H]2C[C@H]2C(=O)Cc2ccc3cnccc3c2)cc1 | unichem_smiles | 45 |
C=CCOC(=O)/C(C=NC1CC1)=C(/O)c1cc(F)c(F)c(OC)c1F | unichem_smiles | 38 |
COc1cc(C(O)=NC2CCN(CCCC(=O)N3CCCC3)CC2OC)c(N)c(OC)c1OC.Cl.Cl.O | unichem_smiles | 45 |
O=C(c1ccco1)N1CCC[C@]2(C[C@H](OCc3cccnc3)CO2)C1 | unichem_smiles | 37 |
OC1=NCC(NC2CCCC2Cc2ccccc2)CC1 | unichem_smiles | 19 |
CCN=C(O)Cc1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(O)=NC3)n1.CN1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(O)=NC4)n2)CC1.CN1CCN(c2ccn(-c3cc(-c4c(F)cccc4F)nc4c3C(O)=NC4)n2)CC1.OC1=NCc2nc(-c3c(F)cccc3F)cc(-n3ccc(N4CCC(O)CC4)n3)c21 | unichem_smiles | 165 |
CC1=N[C-]2C3=C=CC=c4oc5cccc(c5c43)=C2C=C1.[Ir] | unichem_smiles | 36 |
CSc1nc(NN)cc(NCCc2ccc(F)cc2C)n1 | unichem_smiles | 23 |
COc1ccccc1C1=NOC(CN(Cc2ccccc2F)C(O)=NCc2ccccc2)C1 | unichem_smiles | 35 |
CCC(C(O)=Nc1ncc(Cc2ccccc2F)s1)N(C)C | unichem_smiles | 28 |
Cc1ccc(NC(=O)[C@@H]2CCc3ccccc3N2C(=O)CCN=C(O)/C=C/c2ccco2)cc1 | unichem_smiles | 47 |
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)C(=O)O | unichem_smiles | 87 |
CCCCCCCC/C=C\CCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN=C([O-])CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC | unichem_smiles | 50 |
CCc1cccc2c(CC(=O)Nc3ccc(OC)c(CO)c3)c[nH]c12 | unichem_smiles | 33 |
COc1cccc(OCCn2c(CCc3ccccc3)nc3ccccc32)c1 | unichem_smiles | 26 |
COC(O)=N[C@@H](CCC(=N)O)C(=O)OC(C)(C)C | unichem_smiles | 30 |
Cc1ccc(-c2cc(C(O)=NNC(O)=NCC(C)c3cccc(C)c3)n[nH]2)cc1 | unichem_smiles | 41 |
CCCN=C(O)CCC(O)=NCc1ncc(CC)s1 | unichem_smiles | 21 |
NC1(Cc2nncs2)CC1 | unichem_smiles | 12 |
CC1=CC(=O)C(=CNOCc2ccc(C)cc2)C(=O)O1 | unichem_smiles | 29 |
COOC/C=C/c1cnc2c(c1)c(/C=C/C(=O)OC)cn2-c1ccc([N+](=O)[O-])cc1C | unichem_smiles | 49 |
CC1(F)OC(C(F)F)OC1(C)F | unichem_smiles | 19 |
COc1cc([C@H]2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC | unichem_smiles | 55 |
Cc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)N(CCCCC(F)(F)F)C(=O)C(C)(C)O2 | unichem_smiles | 70 |
CCCc1ccc(S(=O)(=O)N[C@@H]2CCCc3c2cnn3C)cc1 | unichem_smiles | 32 |
CCC(C)CN(CC)Cc1ccc(OC)c(C(=N)S)c1 | unichem_smiles | 26 |
Cn1c2c(c(=O)n(C)c1=O)CN(CCc1ccc(Cl)cc1)C[NH2+]2 | unichem_smiles | 40 |
CC(=O)OC12COC1CCC1(C)C(=O)CC3=C(C)C(OC(=O)C(O)C(N=C(C)O)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C12)C3(C)C | unichem_smiles | 80 |
CCOc1ccc([C@@H]2CCCN2C(=O)CCc2c(C)nn(CC(C)C)c2C)cc1 | unichem_smiles | 40 |
NCC(O)(CN1CCc2ccccc21)C1CC1 | unichem_smiles | 18 |
O=C(Nc1ccc(N=C(O)c2cccs2)cc1)c1ccccc1 | unichem_smiles | 29 |
CC(O)=N[C@H](CC(=O)OCc1nc2ccccc2[nH]1)c1c(F)cccc1F | unichem_smiles | 38 |
Oc1cc(Cl)cn2c(Cl)cnc12 | unichem_smiles | 16 |
CCNc1cc(Nc2ccc(Cl)cc2)ncn1 | unichem_smiles | 19 |
COc1cc(OCc2cccc3c2CCN3C(=O)c2ccnnc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 | unichem_smiles | 48 |
CC1CCc2c(C(O)=Nc3cc(C(=N)O)ccc3N3CCCC3)csc2C1 | unichem_smiles | 35 |
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