smiles stringlengths 1 500 |
|---|
c1c(ccc(c1S(=O)(N1CCCCCC1)=O)CC)-c1nn(CC)c(c2c1CCCC2)=O |
c1cccc(Nc2c3[nH]nc(-c4ccccc4)c3ccn2)c1 |
c1cccc2c1[nH]c1c2CCN2C1N(c1sc(C)cc1C2=O)C |
s1cccc1C(=O)N1CCC(C(=O)Nc2nnc(s2)Cc2ccccc2)CC1 |
c1(I)cnc(cn1)C(=O)OC |
c1cc(sc1C(=O)N1Cc2c(CC1)nc(n(OC)c2=O)N[C@@H](C)c1ccc(cc1)C(F)(F)F)C |
c1c2OCOc2ccc1-c1ccc2c(c(N(CCC)Cc3cccs3)ncn2)c1 |
c1ccc(C#N)c(OCC(=O)NCCNC(=O)COc2c(C#N)cccc2)c1 |
CCCC[n+]1c(sc2c1cccc2)/C=C(\C=C\c1ccccc1)/C=C1/N(c2ccccc2S1)CCCC |
C1(/C=C/c2occc2)CC(c2occc2)N(c2ccccc2)N=1 |
c1(CNC)ccc2c(nsn2)c1 |
C(\c1ccccc1)=C\C=C1/SC(Nc2ccc(O)cc2)=NC1=O |
c1cccc2c1sc(n2)/C=C/c1nc2n(c1-c1ccc(C(=O)O)cc1)nccc2N1CCOCC1 |
c1cc(ccc1C(Cc1ccc(O)cc1)CO)O |
c1ccccc1Cn1cc(c(c2c(CN(Cc3ccccc3)C)c(sc12)-c1ccc(N(C(=O)NC)C)cc1)=O)C(OCC)=O |
C1N(C(c2c(nccc2)C)C#N)CCN(C1)C(CC(Nc1ccccc1)c1ccccc1)=O |
c1cc(ccc1O)-c1cc2c(NC(CC)=O)n[nH]c2nc1 |
Fc1cc(F)cc(-c2cc3C(OCC(=S)Nc3cc2)(C)C)c1 |
O(CC(N)(CCc1ccc(CCc2ccc(cc2)CC)cc1)CO)P(=O)(O)O |
c1c(cccc1)/C(=N/S(=O)(c1ccc(C)cc1)=O)N1CCOCC1 |
c1cc(c(cc1)C(Oc1cc2cc(C(=O)c3[nH]c4c(c3)cccc4)[nH]c2cc1)=O)Cl |
c12nc(c(cc2c(c(cn1CC)-c1oc(nn1)Nc1ccc(Cl)cc1)=O)Br)C |
C(=O)(NC1C2C1CN(C2)CC1CCOCC1)c1nn(c2c1cccc2)C(C)C.C(=O)(O)C(=O)O |
c12ccccc2c(nn1C(c1ccc(cc1)[N+]([O-])=O)=O)C(=O)OCC |
S(=O)(=O)(NO)CCCN |
C1C(N([C@H](c2ccc(cc2)Cl)C)C(=O)Cn2cccc(C)c2=O)C1 |
c1ccc2c(nc(cc2NS(=O)(=O)c2ccc3c([nH]c(=O)c(=O)[nH]3)c2)C)c1 |
C1(N[C@H](C(=O)O)CCN1)=C |
C1CN(S(=O)(C)=O)CCC1Oc1nccnc1 |
C(=O)(Cn1c(=O)c2nnc(C)n2c2c1cccc2)Nc1ccc(C)c(F)c1 |
c1(ccccc1)-c1cc(CN(C(c2ccco2)=O)CCC)no1 |
n1c(-c2cc(CC)c(O)cc2O)c(-c2sc3c(n2)cccc3)c[nH]1 |
c1(n(c(CCCC)nn1)Cc1ccccc1)C1CCN(CC1)c1ccccn1 |
n1ccc(CNc2ccc3n(n2)c(cn3)-c2ccc(OC(F)(F)F)cc2)cc1 |
N1(CCN(CC1)C)Cc1cc2c(cc1OC)c1cnc3cc(Cl)ccc3c1[nH]2 |
C1CN(CCO1)C(=O)OC1CC(C#Cc2sc3c(c2)ncnc3Nc2ccc3c(c2)ccn3Cc2cc(ccc2F)F)NC1 |
c1c(cccc1)Cn1c2c(n/c(nc(N)c2nc1)=N/CCCCCCCC)N |
C(c1c(Cl)cncc1Cl)c1nncc2cc(OC)c(OC3CCCC3)cc21 |
n1cnc2c(c1N[C@@H]1CN(C(=O)C=C)C[C@H](C)C1)cc[nH]2 |
C(C(=O)N1CCC(N2CCC(CC2)C(=O)NC2CC2)CC1)C1=CCCCC1 |
O=C(Nc1cc(C(N[C@H](C(N2CCN(C(=O)OCCCCC)CC2)=O)CCC(=O)OC(C)(C)C)=O)nc(-c2ccccc2)c1)NC(C)C |
OC(COc1c(cc(CO)c(c1)Br)OCC)=O |
c1([C@H]2c3ccccc3C[C@H](C2)CNC)cc(c(cc1)Cl)Cl |
[C@H]1(C)C[C@@H](O[C@]21CC[C@@]1(C[C@@H]3[C@@](C)(C[C@@H]4OC(/C([C@@H]43)=C/C[C@H]12)=O)O)C)C=C(C)C |
C1CN([C@@H](c2c1cccn2)c1ccc(C(F)(F)F)c(c1)F)C(=O)N[C@@H](C)C(F)(F)F |
c1c(cc(F)cc1C(=O)Nc1cc2c(c[nH]c2cc1)CCN(CC1CC1)CCC)F |
c1(Cl)ccc(s1)C(Oc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1)=O |
c1cc(cc(c1Cl)S(N1CCCCCC1)(=O)=O)C(F)(F)F |
c1c(C2CCC(N(N=2)c2n(-c3ccc(cc3)C)c([nH]n2)=S)=O)ccc(c1)CC(C)C |
C1N(CCC(C(N)=O)C1)C(=O)CSc1sc(NCC=C)nn1 |
O1C(CN(c2cc(Br)ccc2)C1=O)CNC(=O)C |
FC(F)(F)c1c(CNC(=O)N2[C@H]3CC[C@@H]2C(C(OC)=O)=C(C3)c2ccc(c(c2)C(F)(F)F)Cl)cc(o1)C |
O=C([C@@H]1N(Cc2ccccc2C1)S(=O)(=O)c1ccc(Oc2ccc(cc2)C(NC)=O)cc1)C(O)=O |
c1cc(ccc1-c1nc(sc1)Nc1ccc(O)cc1)C |
c1cc(ccc1S(=O)(N1CCc2c(C1)c1n(nc(n1)-c1c(F)cccc1)c(O)n2)=O)C |
S(=O)(N)(N1CCc2cc(ccc2C1c1ccc(cc1)Br)OC)=O |
C(=O)(c1c2ccc(Oc3ccnc4cc(c(cc43)OC)OC)cc2ccc1)Nc1ccccn1 |
n1c(c2CCCc2nc1C)SCC(c1c(cc(O)cc1)O)=O |
c1(n(CC)c2ccc(-n3c(n(cc3-c3ccccc3)CCN3CCCCC3)=O)cc2c(c1)N1CCOCC1)=O |
C1N(CCN[C@H]1C)C(Nc1c2nc(ccn2nc1)N1CCC[C@@H]1c1cc(F)ccc1Cl)=O |
C(COP(OCCCCCCCCCCC=C1CCCCC1)(=O)[O-])[N+]1(CCOCC1)C |
C([C@H](NC([C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)CC(C)C)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(N[C@@H](C)C(NCC(N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O)=O)=O)=O)=O)Cc1[nH]cnc1)CC(=O)N)=O)C)c1cnc[nH]1 |
c1ccc(cc1)-n1c(-c2ccc(O)cc2)c(c2ccc(cc12)O)C |
C1CC(NC(CCc2scnc2C)=O)CCN1c1ncccc1C#N |
Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@@H]([C@@H](C(=O)NC2CC2)O1)O |
[C@H]1(C)[C@@H]2CC[C@]3(C)O[C@@H]4[C@@]2([C@@H](CC1)[C@@H](C)[C@@H](CC(N(CC(=O)NCCN(C(C[C@@H]1[C@@H]([C@H]2[C@@]56OO[C@](C)(CC[C@H]6[C@@H](CC2)C)O[C@H]5O1)C)=O)CC(OC(C)(C)C)=O)CCNC([C@@H](NC(OCC1c2ccccc2-c2c1cccc2)=O)CCCCNC(OC(C)(C)C)=O)=O)=O)O4)OO3 |
c1c(n[nH]c1)Nc1nc(Nc2ccccc2C(N)=O)c(Cl)cn1 |
C1(=O)C[C@@H](O[C@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)CCc2cc(Oc3ccc(cc3OC)CC1)c(O)cc2 |
C(N(C)C)CCC(O)COc1c(OC)cc(CNC(CCCCCCCC)=O)cc1 |
c1(N(C)C)cc(C)[n+]([O-])c(C)c1 |
[nH]1nc(C(NCc2ccc(OC)cc2)=O)cc1-c1cc(ccc1O)C |
c1c(ccc(c1)CN(C(c1c(onc1-c1c(cccc1)Cl)C)=O)C(C)C)N(C)C |
c1(cccc(c1)-c1nc(SC)[nH]c1-c1ccccc1)Cl |
c1cccc(-n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nnc2S)c1OC |
c1ccnn1-c1c2c(ccn1)c(S(=O)(N1C(C)CN(CC1)C(c1ccccc1)=O)=O)c[nH]2 |
c1ccc2c(c1)Sc1ccccc1N2CC#CN1CCCCC1 |
c1(ccccc1CCC(NS(=O)(=O)c1sccc1)=O)-c1ccc(OCCCOc2cccc(c2)C)cc1 |
O(CC(=O)O)/N=C(/c1nn2c(cc1)nnc2C(c1c(c2cccnc2cc1F)F)C)C |
C1CCCN(CC)[C@@H]1C(=O)N[C@@H](C1CCCC1)C(N[C@H](C(=O)N1[C@H](C(=O)N[C@@]2(C(NS(=O)(=O)N(CC)CC)=O)[C@@H](C2)C=C)C[C@@]2(C3(CCC3)C2(C)C)C1)C(C)(C)C)=O |
C(=O)(N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(N[C@@H](CO)C(O)=O)=O)Cc1ccccc1)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC([C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)[C@H](O)C)CC(=O)O)=O |
c1cc(C(=O)NCCC(C)C)ccc1NC(N1Cc2c(C1)cccc2)=O |
n1n(c(c(c1C(C)C)CNCc1cc2OCCOc2cc1)Cl)C |
c1(ccccc1)C(Nc1cccc(-c2n3c(c(N4CCN(CC4)C)ncc3)nc2)n1)CCN |
c1(/C=C/C(NO)=O)cccc(c1)S(NCc1ccccc1)(=O)=O |
c1nc(cc(c1)COC)-c1nc(Nc2cc3c([nH]c(C(=O)N4Cc5n(CC4)ccn5)c3)cc2)ncc1 |
C1NCCN(C1)c1c(F)cc(c(c1)F)CCNC(=O)c1sc2nc(C)ccc2c1N |
n1cnc(c(c1Oc1c(C)nc(cc1)S(C)(=O)=O)F)OC1CCN(C(c2onc(n2)C(C)(C)F)=O)CC1 |
OCC(CO)c1n(c2c(n1)c(ncn2)Nc1ccncn1)C(C)C |
c12c(cc(cc2)-c2c(Cl)c(ccc2)Nc2c3cc(CN4CCC(O)CC4)ccc3sn2)OCCO1 |
C(C[N+](C)(C)C)CC[C@H](NC([C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)Cc1ccccc1)CC(C)C)=O)C(NCCN)=O |
C1COCCN1[C@H]1C[C@@H]2[C@@](C)([C@H]1OC(=O)C)CC[C@H]1[C@H]2CC=C2C[C@@H](OC(C)=O)CC[C@@]21C |
C1N(CCN(CC(O)c2cc(-c3ccc(cc3)Cl)nc3cc(Cl)ccc32)C1)C |
c1cccc2n(cc(c12)/C=c1\sc2n(c1=O)[C@@H](C(=CN=2)C(=O)Nc1ccccc1)c1ccccc1)Cc1ccccc1 |
c1nc(nc(c1Cl)Nc1cn(C)cn1)N[C@@H](C)c1ncc(cn1)F |
c1ncc(cc1)C1CCCCN1S(=O)(=O)c1ccc(cc1)F |
O=S(c1cn(C)nc1)(N1CCN(C(=O)[C@H](C)Oc2ccccc2)CCC1)=O |
n1(-c2c(c(Cl)[nH]c2C(c2c(cc(cc2)C(F)(F)F)O)=O)Cl)c(c(cc1C(=O)c1c(O)cc(C(F)(F)F)cc1)Cl)SCCO |
C(N)C(Cc1c(cc(Cl)cc1)Cl)NC(c1ccc(s1)-c1nc(NC)ncc1)=O |
C(\c1ccc2c(c1)Sc1c(N2C)cccc1)=C/C(=O)c1n2ccccc2c(C(OCC)=O)c1 |
[C@H]1(C)O[C@@H](C)CN(C(=O)c2sc3ccccc3c2OCc2ccc(cc2)Cl)C1 |
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