text stringlengths 3 2.21k | source stringclasses 1
value | num_tokens int64 1 939 |
|---|---|---|
[C-]#[N+]C1=C(C)C(=Nc2nc3sc4c(c3s2)OC(C)(C)c2c-4sc3nc(N=C4C(=O)N(C)C(=O)C(C#N)=C4C)sc23)C(=O)N(C)C1=O | unichem_smiles | 92 |
CC(C)c1ccc(CN(C(=O)c2ccccc2Cl)C2CCS(=O)(=O)C2)cc1 | unichem_smiles | 38 |
Nc1c(Br)cccc1-c1nc(-c2ccc(Cl)cn2)no1 | unichem_smiles | 25 |
Cc1csc(CN2CCc3[nH]c(-c4cccs4)nc(=O)c3C2)n1 | unichem_smiles | 35 |
CC(Oc1ccc2ccccc2c1C=O)C(=O)N1CCc2ccccc21 | unichem_smiles | 29 |
COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC.N=C(O)c1ccccc1 | unichem_smiles | 40 |
CC1(C)OB(c2cnn(Cc3ccc4ccccc4n3)c2)OC1(C)C | unichem_smiles | 32 |
COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(O)=Nc2ccccc2F)cc1 | unichem_smiles | 40 |
N#Cc1c(-c2cccc(C(O)=NC3CCNC3)c2)cc(-c2ccccc2N)nc1N=C(O)c1ccc(Cl)cc1 | unichem_smiles | 49 |
CN=C(O)c1ccc(Cl)c(N=C(O)CCc2nc(C(C)(C)C)no2)c1 | unichem_smiles | 38 |
c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)nc(-c4ccccc4)n3)cc2)cc1 | unichem_smiles | 202 |
C[C@@H]1CCCCN1C(=O)c1ccc([NH2+]C(=O)N2CCC(N3CCCC3)CC2)cc1 | unichem_smiles | 42 |
N#Cc1nccnc1N1CCC(c2ccc3cc(Cl)cnc3n2)CC1 | unichem_smiles | 29 |
O=C(OCC(O)=Nc1ccccc1Sc1ccc(Cl)cc1)C12CC3CC(CC(O)(C3)C1)C2 | unichem_smiles | 42 |
CC(C)C[C@](C)(CN)N=C(O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 | unichem_smiles | 47 |
Cc1ccccc1CN=C(O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F | unichem_smiles | 45 |
CCCCn1c[n+](C)c2c1c(=O)n(C)c(=O)n2C.[I-] | unichem_smiles | 35 |
CCNC(=O)c1ccc(N=C(O)C(=O)N[C@H]2CCc3cc(Cl)ccc32)c(C)c1 | unichem_smiles | 44 |
CCCSc1nc(N)c(N)c(=NC2C=CC(O)C2O)[nH]1 | unichem_smiles | 30 |
CN=C(O)CCN1Cc2ccccc2C1=N | unichem_smiles | 19 |
CC(=O)c1cccc(OC[C@H](O)CN2C(=O)[C@](C)(c3ccccc3)N=C2O)c1 | unichem_smiles | 43 |
CCc1ccc(N=c2scc(-c3ccc([N+](=O)[O-])cc3)n2C(C)CC)cc1 | unichem_smiles | 38 |
O=C(COc1ccccc1Br)N1CCCC1Cn1ccnc1 | unichem_smiles | 22 |
O=C(CNC(c1ccc(F)cc1)C1CCC1)N1CC(O)=Nc2ccccc21 | unichem_smiles | 33 |
CC1Cc2ccccc2N1Cc1cc(C(=O)O)co1 | unichem_smiles | 24 |
c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5c4oc4ccccc45)cc3)nc(-c3ccccc3-c3ccccn3)n2)cc1 | unichem_smiles | 60 |
CCN(CC)CCN=C(O)Nc1ccc(C(=N)O)c(F)c1 | unichem_smiles | 30 |
Cc1nsnc1C(=O)N(CCO)Cc1ncc[nH]1 | unichem_smiles | 26 |
CN(Cc1ccsc1)C(=O)CC1C(O)=[NH+]CCN1Cc1ccoc1 | unichem_smiles | 33 |
CCc1cc(N2CCC[C@H]2C(=O)O)nc(-n2nc(C)cc2C)n1 | unichem_smiles | 35 |
[N-]=[N+]=NC(=N)OOS(=O)(O)=S | unichem_smiles | 22 |
COc1cccc([NH+]=C(O)CC[C@H]2C[NH+](Cc3ccc(Cl)cc3)CC[C@H]2N2CCOCC2)c1 | unichem_smiles | 50 |
Cc1cccc(COc2c(Cl)cc(C=Nc3ccc(N4CCOCC4)cc3)cc2Cl)c1 | unichem_smiles | 37 |
CCC(Pc1ccccc1CN(c1ccccc1)c1ccccc1)c1cc(OC)cc(OC)c1O | unichem_smiles | 35 |
CN1CCN(C(=O)c2cccc3c[nH]nc23)c2ccccc2C1 | unichem_smiles | 29 |
CNC(C(=N)N)C([O-])=NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | unichem_smiles | 67 |
CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CCN(C(=O)CCn1cnc3ccccc3c1=O)C2 | unichem_smiles | 47 |
CSCC[C@@H](N=C(O)COc1ccccc1)C(O)=Nc1cccc(C)c1 | unichem_smiles | 33 |
COc1ccc(-c2nc(COC(=O)CC(C)c3ccccc3)no2)cc1 | unichem_smiles | 30 |
O=C1[C@H](c2cccnc2)N(CC2CCCCC2)C(=O)CN1c1ccccc1 | unichem_smiles | 35 |
CC(C)COc1ccc(N=C(O)NN=C(O)c2cccn2C)cn1 | unichem_smiles | 30 |
O=[N+]([O-])c1cc2c(cc1N1CCN(c3ncnc4sccc34)CC1)N=C(O)CC2 | unichem_smiles | 42 |
O=C(O)c1nnn(CCc2cccs2)c1-c1cccs1 | unichem_smiles | 26 |
COc1ccc(S(=O)(=O)N(CC(O)=N/N=C/c2ccccn2)Cc2ccccc2)cc1C | unichem_smiles | 41 |
CCOCCOCc1cccc(-c2nc(CCl)cs2)c1 | unichem_smiles | 20 |
CCOC1CC1C(O)=Nc1cccc(C(=O)N2CCSCC2)c1C | unichem_smiles | 29 |
O=C(/C=C/N1CCN(/C=C/C(=O)N(c2ccccc2)C(C(O)=NC2CCCCC2)c2cccs2)CC1)N(c1ccccc1)C(C(O)=NC1CCCCC1)c1cccs1 | unichem_smiles | 76 |
COc1cc(C=CC(O)=Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc(OC)c1OC | unichem_smiles | 40 |
CO[C@@H]1[C@@H](C)[C@H](NC(O)=N[C@@H]2C=C[C@H](CO)C2)C1(C)C | unichem_smiles | 48 |
CC(=O)c1cc(Cl)ccc1OCC(O)CCl | unichem_smiles | 20 |
NN1C(c2cc(S(=O)(=O)O)ccc2C(=O)O)=NC(F)=NC1F | unichem_smiles | 34 |
C#CCN(C)C(=O)C=C(C(=O)OCC)C(=O)OCC | unichem_smiles | 31 |
C[C@H](NC(O)=NC[C@@H](c1cccs1)N1CCCC1)c1ccc2c(c1)OCCO2 | unichem_smiles | 40 |
COc1ccc2ccccc2c1CN=C(O)CCC1Cc2ccccc2N=C1O | unichem_smiles | 29 |
CC(C)(C)OC(O)=NCC(C(=O)O)c1ccccc1.CC(C)(C)OC(O)=NCC(C(O)=NN)c1ccccc1.CCC(c1ccccc1)c1nnc(C(F)F)o1.II(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I... | unichem_smiles | 467 |
O=C(C1CNCCO1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 | unichem_smiles | 35 |
O=S(=O)(O)CCCSC[C@@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@H]9CSCCCS(=O)(=O)O)O[C@@H]8CSCCCS(=O)(=O)O)O[C@... | unichem_smiles | 345 |
Cc1ccccc1CN=C(O)NC(C)c1ccc(F)c(F)c1 | unichem_smiles | 28 |
Cc1cc(C)c(C23CC2CN(C)C3)cc1Cl | unichem_smiles | 23 |
CCOc1ccc(OCC)c(N=C(O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc3nc(C)sc3c2)c1 | unichem_smiles | 50 |
CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(O)=Nc1ncccn1 | unichem_smiles | 65 |
CC(C)OC(=O)CC1CCCN(c2cc(NCC3CC3)ncn2)C1 | unichem_smiles | 30 |
OC(CSc1ccc(Cl)cc1)=NCC(N1CCNCC1)C(F)(F)F | unichem_smiles | 29 |
Cc1occc1C(O)=Nc1nc(CC(O)=NCC2(c3ccccn3)CC2)cs1 | unichem_smiles | 34 |
Cc1cc(C(=O)N2CC(N=C(O)c3[nH]nnc3C3CC3)(c3ccccc3)C2)nc(O)n1 | unichem_smiles | 49 |
O=C(O)CNCCS.[O].[Tc] | unichem_smiles | 14 |
CCCS(=O)(=O)c1ccccc1SC(C)C(O)=NC1(C(=O)O)CCCC1 | unichem_smiles | 34 |
CC(=N)NC(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(CO)N(Cc1cc2ccccc2c2ccccc12)c1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1)NC(=N)N)NC(=N)N)C(O)=NC(NC(=N)N)C(=N)O | unichem_smiles | 130 |
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCC(O)=NC3CCC4N=C(O)NC4N3)CC2)cc1 | unichem_smiles | 50 |
CCCn1nnnc1CN(C)C1CCCCC1 | unichem_smiles | 15 |
C=CC(=O)C1CCN(N=[N+]=[N-])C(C)(C)C1(C)C | unichem_smiles | 33 |
COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nnc(O)n2[C@@H]1c1ccc(C#N)cc1OC | unichem_smiles | 56 |
CN(Cc1cccc(C(=N)NC#N)c1)C(=O)c1cccc(Cl)c1 | unichem_smiles | 32 |
CC(C)CCCC(C)[C@H]1CCC2C3CC[C@H]4CC(NCCCNCCCCN)CC[C@]4(C)C3CC[C@@]21C | unichem_smiles | 50 |
Fc1ccc(F)c(-c2c(Cl)nc3ncnn3c2Cl)c1F | unichem_smiles | 26 |
Cc1ccnc(Br)c1C(=O)[O-] | unichem_smiles | 18 |
CC(C)(C)OC(=O)N1CCC(CN=C(O)c2cc(F)cc(Cl)c2)CC1 | unichem_smiles | 36 |
CCN(CC(=O)N(C)C)CC(O)=[NH+]C[C@H]1CCN(CC(F)(F)F)C1 | unichem_smiles | 42 |
CC(c1ccccc1)N1CC(C(=O)N2CCCC(n3cncn3)C2)CC1=O | unichem_smiles | 35 |
CC(C)c1ccccc1OCCn1c(CCCN=C(O)CCc2ccccc2)nc2ccccc21 | unichem_smiles | 34 |
CCc1cccc2c(C(=O)COC(=O)[C@H]3CS[C@@]4(c5ccc(F)cc5)CCC(=O)N34)c[nH]c12 | unichem_smiles | 54 |
COC(=O)c1c(N=C(O)C(C)Sc2nnc(CSc3ccc(C)cc3)n2C)sc(C)c1C | unichem_smiles | 46 |
CCCC(N[C@@H](C)c1ccc(Cl)cc1)C(=O)O | unichem_smiles | 25 |
CCCCOC(=O)CN(CC1CCCO1)C(C)(C)C(=O)O | unichem_smiles | 26 |
CO/C(=C/N(C)C)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 | unichem_smiles | 39 |
N#CCSCC(=O)N1CCc2cc(Br)ccc21 | unichem_smiles | 20 |
COc1ccc(-n2ccc(C(=O)OCc3ncnn3CC(C)C)n2)cc1 | unichem_smiles | 31 |
CC(CCN1CCN(C)CC1)NC(O)=NCC(C)(C)C1CCCC1 | unichem_smiles | 28 |
CCCO.CCCO.CCC[O-].F[Si](F)F.[C-]1=CC=CC1.[Zr+2] | unichem_smiles | 34 |
CCN(CC)C(=O)c1ccc(Cl)cc1N=C(O)CN=C(O)C1CCN(CC(=O)Nc2ccc(C(=O)N3CCCC(C)C3)cc2C)CC1 | unichem_smiles | 65 |
O=S(=O)(NC1(C(F)(F)F)CCOCC1)c1ccc(Cl)s1 | unichem_smiles | 31 |
Cc1nc(CN(C)Cc2ccc(C(=N)S)cc2Cl)cs1 | unichem_smiles | 27 |
CC(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(NC(=O)C3=CC4=CC(=NC(=O)[C@@H](N=C(O)COc5ccc(C(C)NN=C(O)CCN6C(=O)CC(SCC(N=C(O)[C@@H](CC(=O)O)N=C(O)[C@@H](CCCNC(=N)N)N=C(O)[C@H](CC(=O)O)[N-]C(=O)CC[C@H](NC(O)=C7C=CC(=NCC8=CNc9[nH]c(=N)nc(O)c9N8)C=C7)C(=O)O)C(=O)O)C6=O)cc5)C(C)C)C=CC4=N3)ccc2[nH]1 | unichem_smiles | 243 |
CCC(CC)c1ccc(C(P)(CC)CC)cc1 | unichem_smiles | 18 |
[C-]#[N+]c1cc(Cl)cnc1N1CCC(N2CC[C@H](Cc3ccc(S(C)(=O)=O)cc3F)C2=O)CC1 | unichem_smiles | 55 |
[C-]#[N+]c1c(N2CCC(NC(C)C)CC2)nc(SCc2ccc(N(C)S(C)(=O)=O)cc2)c(C#N)c1CC | unichem_smiles | 58 |
CC=C(C)C=CC(Cl)=CCCC | unichem_smiles | 13 |
O=C(O)c1ccc([C@H]2CC(O)=Nc3c2c(O)nn3C2CCCCCCC2)cc1 | unichem_smiles | 38 |
OCc1cnc(SCC(O)=Nc2ccccc2C(F)(F)F)n1Cc1ccc(Cl)cc1 | unichem_smiles | 36 |
C=CCn1c(C)nnc1SCc1c(C)noc1C | unichem_smiles | 23 |
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