Datasets:
fabikru
/
half-of-chembl-2025-randomized-smiles-cleaned

Dataset card Data Studio Files
xet
Community
1
smiles
stringlengths
1
540
O(CCN(CC)CC)C(=O)CC(c1ccccc1)(O)c1ccccc1
O1C(O[C@@H]2[C@@H](COP3(=O)OC(CCO3)c3cc(Cl)c(cc3)Cl)O[C@H]([C@@]21C)n1c2c(nc1)c(ncn2)N)=O
c1(c(onc1-c1cc(on1)C)C)C(Nc1ccc(cc1)N(CC)CC)=O
c1ccc(cc1OC(C(=O)NCc1ccc(cc1)S(=O)(=O)N)C)Cl
c1ccc2C(c3ccccc3F)=N[C@@H](C(=Nc2c1)NC#N)Cc1c2c([nH]c1)cccc2
c1cc2c(nc1CN(CCCCN)C[C@H]1Cc3ccccc3CN1)cccc2
O=S1(N(C(C)C)C[C@]2(N1c1cccc(F)c1)C[C@@H](N(CC2)Cc1cc(OC(C)C)ccc1)C)=O
C1N(C(c2c(NC(=O)CC(=O)N(C)C)ccc(c2)Br)=O)C[C@H](C)C[C@@H]1C
s1c(nnc1-c1ccc(cc1)OC)CSc1nc(SCc2sc(nn2)-c2ccc(OC)cc2)nc(c1)C
C(C)c1nn([C@H]2C[C@H](O)[C@H](COS(=O)(=O)N)O2)c2ncnc(c12)N
C1C[C@@]2(C(c3c(cccc3OC)N2Cc2ccccc2)=O)[C@@H]2C[C@@H]([C@H](CC)CN12)/C(=C\OC)C(OC)=O
O(CCOC(c1ccc(cc1)S(=O)(/N=c1\n(nc(S(=O)(N)=O)s1)C)=O)=O)C
c1ccc(C(Nc2[nH]cc(-c3ccccn3)n2)=O)cc1
c1cncn1CCC(=O)Nc1c(OC)ccc(OC)c1
c1ccc(c(C(=O)O/N=C(\N)c2ccncc2)c1OC)OC
CC1(C)[C@@H]2CC[C@]3(C)[C@@H]([C@]2(CC[C@@H]1O)C)CC=C1[C@@]3(C)CC[C@]2(CC[C@H]([C@H](C)[C@@H]12)C)C(OCCCC)=O
CC(OC(N1CCC(N(C(c2ccc(cc2)COC)=O)c2ccccc2F)CC1)=O)(C)C
c1(ccccc1)CO[C@H]1CO[C@@H]2[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3c4ccccc4[nH]c3)CO[C@H]12
c1c(N(C)C)ccc(c1)C(=O)N(CC(NCCCC)=O)Cc1ccc(cc1)C(NO)=O
c1cccc2c1c(=O)oc(Br)c2
c1(C(=O)O)c(NCc2occc2)cc(cc1)Cl
C1CC2(N(C(=O)C)N=C(O2)c2c3c(ccc2)cccc3)CC1
c1c(C(=O)c2ccccc2)c(ccc1NC(/C=C/c1ccc(-c2ccc([N+]([O-])=O)cc2)o1)=O)NC([C@H](CCSC)N)=O
[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(NCC)=O)(NC([C@H](NC([C@@H](NC([C@H](CO)NC(=O)[C@H]1N(C(CCc2ccc(F)cc2)=O)CCC1)=O)Cc1ccc(O)cc1)=O)Cc1c2c([nH]c1)cccc2)=O)CC(C)C
o1cc(nc1-c1ccc(cc1)OCC)CN(CC)c1cccc(C)c1
OC(c1cc2ccc(c(CN3C([C@H](COc4c3cccc4)NC([C@@H](NC)C)=O)=O)c2cc1)OC)=O
c1(c(oc(n1)-c1occc1)SCC(c1ccccc1)=O)S(=O)(c1ccc(cc1)Br)=O
c1(c(ccc(-c2nc3c(cccc3)o2)c1)C)NC(=O)Cc1ccc(Cl)cc1
c1(c(CO)c(ccc1)-n1ccc2c(c(F)cc(C3CC3)c2)c1=O)-c1nc(nc2c1cc(C1CCCCC=1)[nH]2)N
FCCn1nnc(-c2cccc(c2)Nc2ncnc3c2cc(OCCOC)c(OCCOC)c3)c1
c1c2NC(=O)/C(c2cc(OC)c1)=C\c1cc2c([nH]1)CCN(C(=O)N1CCN(CC1)C)C2
s1c(cc2sccc21)C(=O)NN
c1(ccccc1)CN1CC(C(C)NS(=O)(=O)NC(C)C)CC1
c1ccccc1CCNC(=O)CCS(=O)(=O)c1c(cc2NC(=O)COc2c1)C
c1c(C)n(-c2ccccc2)c(c1C(=O)OCC(=O)NC1CCCCCCC1)C
c1cc(c(cc1C(F)(F)F)N)NC(=O)Nc1cccc(c1)S(=O)(NCc1cc(ccc1)C(=O)O)=O
C(CC(NCCCNCCCCNCCCN)=O)CCCCC(NCCCNCCCCNCCCN)=O
c1(c2ccccc2ncn1NC(c1ccc(c([N+]([O-])=O)c1)Cl)=O)=O
c1(OCC)c(NC(c2cc(c3c(cccc3)o2)=O)=O)cccc1
n1cc(F)cnc1N1CC2(CCC1)OCCO2
N1(C(c2ccc(OC)cc2)=O)CCc2ccc(C(=O)NCc3cc4c(cc3)OCO4)cc12
c1n2-c3c(cc(Cl)cc3)C(N(Cc2c(n1)C(OCC)=O)C)=O
Clc1cc2c(cc1)nc(SCC#N)n1c2nc(C)n1
c1(Br)ccc(cc1)NC(=S)N/N=C/c1ccc(cc1)Oc1ccc(C)cc1
c1(ccccc1)NC([C@H](CCCCCS)NC([C@H]1C(=O)NC[C@H]1c1ccccc1)=O)=O
c1c(cc2C(=O)c3cc([N+]([O-])=O)ccc3-c2c1)[N+]([O-])=O
O(C)c1c(c(cc(-c2c(c(-c3ccccc3)nc(NC)n2)C#N)c1)OC)OC
c1cc2c([n+]([O-])n(c2C(=O)c2ccc(cc2)OC)CCCC(=O)N)cc1[N+](=O)[O-]
O=C(c1ccc(cc1)C1N2C(SC(CC)C2=O)=NC(=C1C(=O)OC)C)OC
c1(Cl)c(c(Cl)c[n+]([O-])c1)C[C@H](OC(=O)[C@H]1N(S(=O)(c2ccccc2)=O)CCS1)c1cc(OCC2CC2)c(OC(F)F)cc1
c1cc(nc2c1cccc2C(Nc1c(-c2nc3c([nH]2)cccc3)cnn1C)=O)C
c1cc(cc(c1OCCCC(N/N=C\C1CCCCC1)=O)Cl)Cl
C1CCCc2c1c1-c(c(CCC)c2=O)[nH]c2c(cccc2)n1
c1c(cccc1OC)N1CCN(CC1)c1c2cc(c(OC)cc2nc(n1)-c1ccccc1)OCC
c1ccccc1C1(CCN(CCCNC(=O)C(O)(c2ccc(cc2)C)c2ccc(C)cc2)CC1)C#N
c1cc(oc1/C=C/C(c1c(c2c(c(CN3CCN(CC3)C)c1O)occ2)OC)=O)C
c12nc(Nc3ccccc3)c(cc2cccc1-c1[nH]c2c(C(NCC2)=O)c1)C
c1c(cc2nc(c(C)nc2c1)C)C(N1CCN(CC1)C(c1cccc(c1)OC)=O)=O
O=[N+](c1sc(C(=O)OCC(=O)C)cc1)[O-]
c1c(C(CN)=C)ccc(c1)Cl
C1(C=C(C(c2c(O)ccc(O)c12)=O)[C@H](OC(=O)c1cc2c(ccc(c2)F)o1)CC=C(C)C)=O
c1ccc(NC)c(c1)C[S+]([O-])c1nccn1-c1ccccn1
O=C(OC)COc1nonc1-c1ccccc1
c1(ccccc1)C[C@H](C(=O)N[C@@H](C(=O)N1[C@@H]2[C@H](C[C@H]1C(=O)NCCC1CN(C(=N)N)CC=1)CC[C@@H](O)C2)CC(C)C)O
[C@@H]1(OC)[C@@H](NC(=O)c2cc(NC)ncc2)COC1
c1ccc2c(nc3-c(ccc(Br)c3=O)n2CC2CCC(CC=2C)(C)C)c1
n1(C)c(C(=O)N(Cc2cscc2)[C@@H](C)CC)cc(Cl)c1
COc1cc(ccc1)CCNC(C)=O
N1(CCCC(C)C1)C(SCC(Cn1c(C)nc(c1)[N+](=O)[O-])O)=S
N(C(C(C(/C=C/c1ccc(c(c1)OC)O)=O)C(=O)/C=C/c1cc(OC)c(cc1)O)=O)c1ccccc1
N(c1ccc(Oc2ccc(cc2)CS(=O)(=O)C)cc1)C(C)=O
C1C[C@@H]2C[C@H](c3ncccc3)C[C@H]1N2C(c1ccccc1Cl)c1ccccc1Cl
c1cc2ncsc2cc1C(=O)Nc1nnc(s1)SCc1ccccc1
C1(=O)N(CC(=O)NC2CCCCCCC2)C(=O)C2(CCCCCC2)N1
N[C@H](Cc1ccccc1F)CC(N1[C@@H](CNCC1)Cc1ncsc1)=O
c1cc(C(NC(=S)N2c3ccccc3CC2)=O)cnc1C#Cc1ccccc1
c1c(COC2CCCC2)cc2c(-c3cc(nc(n3CC2)=O)OCC2OCCOC2)c1
c1ccc(cc1)S(=O)(=O)Nc1cc(ccc1)-c1nnc(cc1)OCCC
C(c1ccc(c2c1nccc2)Cl)NC[C@@H]1CC(=O)N(CC1)C
Fc1cc(cc(F)c1-c1c(F)ccc(C(=O)Nc2cnccc2N2C[C@@H](N)[C@H]([C@@H](C)C2)NC(OC)=O)n1)OCCOC
[O-][N+](=O)c1ccc(C=C2C(=O)N(C(=O)N(C)C2=O)C)cc1
CC(c1[nH]nc(c1)Nc1nc(N2CCC3(CCN(C3)C(=O)C=C)CC2)nc(N2CCN(C)CC2)c1)C
c1cc(ccc1/C=N/NC(=O)c1cc(ccc1)COCC(C(F)F)(F)F)OC
N1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]([C@@H]1CC)O
N([C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)[C@@H](NC(=O)OC(C)(c1cc(ccc1)Cl)C)CC1CCCCC1
c1c(OC)c2C3[C@@H](CC(CC3)c2c(c1)OC)N
[O-][N+](c1cc(c(-c2nc3n(c2/C=N/N=C(N)N)c(c(s3)C)C)cc1OC)OC)=O
c1c(cc2c(c1)cc1c(n2)c(C(=O)NCCN(C)C)ccc1)Br
c1nc2ccc(cc2c(Nc2c(c(ccc2)Cl)F)n1)F
C1CN=C(CCC1)N
[C@]12(Cc3c(cc(cc3)-c3cc(C(F)(F)F)cnc3)C13N=C(N(C3=O)C(C)C)N)CC[C@H](CC2)OC(F)F
c1(ccc(cc1)NC(CCC(=O)OC)=O)S(Nc1sc(CC)nn1)(=O)=O
c1c(ccc(c1)-c1nnc(o1)COC(=O)C1=NNC(CC1)=O)Br
c1nc(c2c(csc2n1)-c1ccccc1C#N)Sc1n(C)nnn1
n1cc2c(C=C3CCC[C@H]([C@@H](O)c4cc(sc4Cl)Cl)[C@@]3(C)C2)n1-c1ccc(cc1)F
N(Cc1nc2n(c1)CCN(C2)C(=O)C)C(=O)c1n(C)ccc1
C1CCCN1Cc1nc(-c2ccc(C3CC3)cc2)n(n1)C
N(\NC(=O)CC#N)=C(/CCCC(=O)Nc1ccc(C)cc1)CC(c1ccc(cc1)Br)=O
C(F)(c1c(ccc2ccc([C@@H](N3C4CCC3CC(C(O)=O)C4)C)cc12)O[C@H]1CC[C@@H](C)CC1)(F)F
n1(-c2ccccc2)ncc(N2CCN(CC2)S(Cc2ccccc2)(=O)=O)c(OCCOCC)c1=O