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half-of-chembl-2025-randomized-smiles-cleaned

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train · 1.16M rows

smiles stringlengths 1 540
O=C1N(c2ccccc2N(C(N1CC(=O)Nc1cccc(c1)-c1nc(C)sc1)=O)CC(C(C)(C)C)=O)C1CCCCC1
c1(C)ccc(cc1)/C=C/C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2)CC1
Cc1ccc(cc1)N1C([C@@H]2[C@@H]3O[C@H]([C@@H]2C1=O)[C@H]1ON=C(c2ccccc2Cl)[C@H]13)=O
[C@H]([C@@H](NC(=O)O[C@H](C)CCC(C)=O)Cc1ccccc1)(CN(S(=O)(=O)c1ccc(cc1)OC)C[C@@H](C)CC)O
c1(Cl)ccc(NS(C(F)(F)F)(=O)=O)c(c1)/C(C)=N/OCC=C
c1c(-c2ccccc2)ccc(c1)NC(=O)c1n(ncc1[N+]([O-])=O)C
c1(ccc(-c2nc3cc(OC)c(OC)cc3c(OC)n2)cc1)CP(=O)(OC(C)C)OC(C)C
C(N(CCCNCCCN(S(c1ccccc1)(=O)=O)Cc1ccccc1)S(=O)(c1ccccc1)=O)c1ccccc1
c1cccc(c1)C(Cl)Cn1ncc2c(NCCC)nc(nc12)SC
c1cc(C2NC(SCCCC3OCCCO3)=NC2c2ccccc2)ccc1
o1c2c(Cl)ccc(c2nc1CNc1cc(c(nc1O)C)C=C)Cl
C1c2cc(Cl)ccc2C(c2ncc(Br)cc2C1)N1CCN(C(C1)C(=O)NCc1cnccc1)C(=O)NC1CC1
c1c(-c2ccccc2)ccc(c1)Cn1c(=O)c2n(C)c3c(c2cn1)sc(c3)C
c1([N+](=O)[O-])cnc(n1CCOc1ccc(cc1)/C=N/NC(c1ccc(O)cc1)=O)C
c1(cc2OCCCOc2cc1NC(=O)c1occc1)Cl
C1C(CN(CC1)CCCSC)(CO)CCOC
CC(=O)N/C(C(=O)O)=C\C
n1c(C)nn2c1nc(C)cc2Nc1ccc(C)cc1C
c1(nc(SCc2ccc(cc2)F)[nH]c(n1)=O)SCc1ccccc1
O=C(OCC(c1ccc(OC)cc1OC)=O)CNC(c1sc(C)cc1)=O
C1N(C(=O)c2cnn(c2C)-c2nn3c(ccc3)c([nH]2)=O)CCn2c1ccc2
CC(C)CCNCCN(c1ccc(cc1)-c1ccccc1)C([C@H]1[C@@H](C1)c1ccccc1)=O
c1cccc(c1Cl)CC(Nc1ccc(CCCCc2sc(NC(=O)Cc3ccccc3Cl)nn2)nn1)=O
c1cc(C(C(C)C)n2cncc2)c(OC)c2c1OC(C=C2)(C)C
O=S(=O)(N)c1cccc[n+]1[O-]
c1cncc(C(=O)C2C(c3ccc(cc3)C(=O)OCC)N(CCc3c[nH]c4ccccc43)C(C=2O)=O)c1
c1(cc(Cl)c(N2C(=O)CC3(CCCCC3)C2)cc1)NC(c1ncccc1N)=O
COCC(=O)Nc1cc(C(O)=O)c(O)cc1
CN(CC(Nc1ccccc1)=O)S(c1cc2c(N(CCC2)C(C)=O)cc1)(=O)=O
Fc1ccc(-c2ccc(CC(=O)O)cc2OCC)c2CN(CCc21)C(=O)OCc1ccnn1C
c1ccc2[nH]c3c(c2c1)CCC([C@@H]3c1c(=O)n2c(SCC2)nc1O)C
OP(OP(O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2c3c(nc2Br)c(N)ncn3)O1)OP(OC[C@@H]1[C@@H](O)[C@H]([C@H](n2c3c(nc2Br)c(ncn3)N)O1)OP(O)(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(ncnc23)N)[C@@H]([C@@H]1O)OP(=O)(OC[C@H]1O[C@@H](n2c(nc3c2ncnc3N)Br)[C@H](O)[C@@H]1O)O)(O)=O)O)n1c(nc2c1ncnc2N)Br)(=O)OP(O)(O)=O
c1cc(ccc1OC)CCCSc1[nH]c(c(c(C(C)c2c(cccc2Cl)Cl)n1)C)=O
Fc1cccc(c1)/C(C#N)=C\c1ccc(OCc2ccc(cc2)C(O)=O)c(Br)c1
[C@@H]12N(Cc3ccccc3)CC[C@]([C@@H]1C)(c1c(ccc(c1)N)C2)C
c12c(S[C@H](c3ccc(cc3)O)[C@H]1C(c1ccc(OCCN3CCCCC3)cc1)=O)cc(cc2)O
c12ccc(nn1ccc(=O)c2-c1c(ccc(c1)C(NCCC)=O)F)Oc1c(F)cc(cc1)F
c1(ccccc1)-n1nc(-c2cc(ccc2)OC)c(-c2ccnc(c2)NCCCNC(=O)c2ccc(cc2)F)c1
OC(C(O)C(=O)O)C(O)=O.c1(-c2c(C)nc(NCCCC3CCN(CC3)C)nc2)nc2c([nH]1)cc(C)cc2C.c1(cc2c(nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]2)c(c1)C)C
C1CC(CN)N(C1)Cc1cc(-c2ccc(s2)-c2[nH]c3c(n2)cc(C(F)(F)F)cc3)ccc1
COC(CCNC(=O)c1cccc(c1)OCc1ccc2ccccc2n1)=O
C(Nc1n(C)c2c(cnc(Nc3cc(ccc3)O)c2)n1)c1cccc(C)c1
[nH]1cc(c2c1cccc2)C(c1c[nH]c2c1cccc2)c1nnn(-c2ccccc2)c1
c1c(cc(N2CCn3c(cc4c3CC(C)(C)C4)C2=O)c(c1-c1cn(C)c(c(Nc2cc(C)n[nH]2)c1)=O)CO)F
c1cc(ccc1C1N2N(C(N1c1ccccc1)=S)CCC2)Br
C([C@H]1C(N2CCC[C@@H]2C(=O)NCC(NCCC[C@@H](NC([C@@H](NC=O)Cc2c(C)cc(O)cc2C)=O)C(N1)=O)=O)=O)c1ccc2c(c1)cccc2
N#Cc1cncc(c1-c1ccc2[nH]ccc2c1)-c1ccc(OC)c(c1)OC
C1C(=O)[C@@]2(C3C(CC2C2CCC4Cc5c(nc6CC7CC(=O)C8C9[C@]([C@H](O)CC8[C@@]7(C)Cc6n5)(C5(C(C=9)O[C@@]6([C@H]5C)CC[C@@](C)(CO6)O)O)C)C[C@@]4(C12)C)OC1(OC(C)(CC1)C)[C@H]3C)C
c1cc(/C=N/NC(=O)c2cccc(S(N3CCOCC3)(=O)=O)c2)c(cc1)OCC(=O)O
C(#N)c1c(C#N)cc(Oc2ccccc2)cc1
C1N(c2c(C#N)cnc3cc(c(OC)cc32)OCCCN2CCCCC2)CCN(C1)/C(S)=N\Cc1ccc(-c2ccccc2)nc1
c1c2c(n(CC(O)COc3ccccc3)/c(=N/CC(O)COc3ccccc3)s2)ccc1
c1ccc(cc1)N1CCN(C(CCCCN2CCN(Cc3ccc(cc3)Cl)CC2)=O)CC1
C1CC(CCC1)NC(C1C2N(c3cc(OC)ccc3C1)CCN(C2)c1ccc(F)cc1)=O
N(\C(CCCCCCCCC(=O)/N=C(/NCCCc1nc[nH]c1)N)=O)=C(\N)NCCCc1nc[nH]c1
C1CSCCN1
c1ccc(c(c1)Sc1ccc(CO)cc1N)CN(C)C
C(CN(C)C)Oc1ccc(-c2nc(c(-c3ccncc3)[nH]2)-c2ccc3c([nH]c(cc3)=O)c2)cc1
C(c1ccccc1)CCN1CCN(C(c2cccnc2)=O)CC1
CC(C)(C)[Si](C)(Oc1cc2oc(ccc2cc1)=O)C
c1ccc(-c2c3OC(Cn3c(=O)[nH]c2=O)CBr)cc1
c12c(cc(cc2)OCC2CC2)C2(C(=O)N(C)C(=N2)N)C2(O1)CCC(OC)CC2
COc1cc(C(NC2CC2)=O)ccc1Nc1nc2c(cc[nH]2)c(n1)Oc1c2c(CCC2=O)ccc1
C1c2c(sc(NC(=O)CN3CCN(CC3)c3ccc(F)cc3)n2)CC(C)C1
c1ccc(nc1)-c1ccc(-c2ccccn2)nc1
[C@H](N1C(=O)CC[C@H](OCc2ccccc2)CC1)(Cc1ccccc1)CN=[N+]=[N-]
c12c3cccc2cccc1N=C3N(C)CCCC
O=C1/C(N=C(SCC)S1)=C/c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
c1c(ccc(OC)c1)-n1nc2c(nc(C)[nH]c2=O)c1
C1Cc2c(cccc2NC2CCC(C)N=2)C1
Fc1c(F)cc(c(c1)F)C[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)N
c1(cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C1C(=C(NC(N1)=O)C)C(OCC)=O
c1c(Cl)cc(c2NC(c3c(-c4ccc([N+]([O-])=O)cc4)n[nH]c3)NC(c12)=O)C
c1ccc2C(=O)C(CBr)=C(CBr)C(=O)c2c1
c1(c2c(oc(c1)=O)c1CCC(Oc1cc2OCC(NCc1ccccc1)=O)(C)C)C
c1(nc2cc(F)ccc2[nH]1)-c1ccc(cc1)NC(Nc1ccc(cc1)-c1[nH]c2ccc(F)cc2n1)=O
C1CCN(CC1)C(SC(N1CCCCC1)=S)=S
C12C(CC[C@]3(C)c4c(CC13)c(C(NC)=O)[nH]n4)c1c(CC2)cc(cc1)O
c1cc(C(=O)N)c2c(c(ncn2)NCc2cc(C(=O)N)ccc2)c1
c1(Cl)cnc(cc1)NC(=O)Nc1ccc(F)cc1
c1occc1CC[C@@H]1[C@@]2(C)CCC[C@](C(O)=O)(C)[C@@H]2CCC1=C
c1c(cccc1)S(=O)(N(c1ccccc1)CC(=O)NCCSc1sc2ccccc2n1)=O
c1cccc2c(O)nc(CCC(OCC(N(C)C3CS(=O)(=O)CC3)=O)=O)nc12
c1c(cccc1)-c1ccc(cc1)-c1n[nH]cc1CNCC1OCCCC1
[nH]1c2c(cccc2)cc1C=C1C(=O)NC(=S)NC1=O
C(CN)O.c1(C(O)=O)c(c([nH]c(=O)[nH]1)=O)CCc1cc(ccc1)C(NC)=O
c1ccccc1N(C(c1c(I)c(c(cc1I)I)N)=O)CCC(O)=O
c1c(c(cc(CNCc2c[nH]cn2)c1)-c1ccccc1C)C(N[C@H](C(=O)OC(CC)CCCC)CCSC)=O
c1cc(C[C@@H](C(=O)NC(C)C(=O)CF)NC(=O)OCc2ccccc2)ccc1
c1c(CN(CC)C(=O)c2cn3c(cc2)nc(c3)-c2ccc(F)cc2)nccc1
c1c2N(CCCc2cc(C(N)=O)c1)c1ccc(c(F)c1)CNC1Cc2c(C1)cccc2
N(C)(C)CCCNc1c2ccc(cc2nc2cc(ccc12)NC(=O)CCN1CCCC1)NC(CCN1CCCC1)=O
c1(O)ccc2c(-c3nc(-c4cccc(c4)F)cc(-c4ccccc4O)c3C2)c1
C(c1ccncc1)NC(=O)CN(C(/C=C/c1c2ccccc2ccc1)=O)C
c1c(ccc(c1)-c1nc(co1)CNCC(C)(C)C)OCC(C)(C)C
c1c2c([nH]c3c(cccc32)-c2c(NS(=O)(C)=O)cc(cc2)C)ccc1
c1c(ccc(C)c1)-c1nnc(c2c1cccc2)OCc1cccnc1
c1(OC)nc2c(nc(c3c(nc(n32)CCCCC)C)C)cc1
C1(S(NCCc2nc(=O)o[nH]2)(=O)=O)CC1
c1nccc(N2CCN(CC2)C(=O)C2CCC3(CC2)CCN(CCC(=O)O)CC3)c1