smiles stringlengths 4 254 |
|---|
O=C(O)C[C@H]1CCNCC1(F)F |
C[C@]12O[C@@]3(O)[C@@H]4[C@H]5C[C@H]([C@@H]41)[C@@H]1[C@@H]5[C@@H]3[C@@H]12 |
O=C(O)c1cn2c(n1)CCCN2 |
c1cc2nonc2c2nonc12 |
COc1cncnc1N |
O=c1cc(-c2ccccc2)c1=O |
OCCCNCc1cccnc1 |
C1=COCC1 |
COC(=O)C[C@@H](C)C(=O)OC |
COC(=O)[C@H](O)C(F)(F)F |
O=C(O)c1cccc(-n2cnnc2)c1 |
C1=CCNCC1 |
c1cc(N2CCOCC2)ccn1 |
COC(=O)c1cccc(N)c1O |
Cc1ncc(C=O)o1 |
CN(C)c1ccc(O)cn1 |
COC(=O)c1nccc(C)n1 |
OC1C[C@@H]2CCC[C@H](C1)N2 |
N[C@H]1C[C@H]2C[C@H]1C[C@@H]2O |
Cc1csc2[nH]c(=O)oc(=O)c12 |
Cc1nn(C)c(C(=O)O)c1S |
CN1CCN[C@@H]2CC[C@@H]21 |
CN1Cc2cc(CN)ccc2C1=O |
O=C1COc2cc(F)cnc2N1 |
O=C(O)c1ccc(O)nc1F |
O=C(O)[C@@H]1CCCO[C@H]1c1ncc[nH]1 |
OC[C@H]1COC2(CCC2)C1 |
Nc1nc(N)nc(-c2ccccn2)n1 |
C=CC(=O)O |
NC(=O)[C@@H]1CCCC[C@@H]1O |
CCCCC[C@H](O)CO |
OCCCn1cccc1 |
COC[C@@H](C)NC1CCN(C)CC1 |
N=C(N)SCCc1c[nH]cn1 |
OCc1ccsc1CO |
C1CC2(C1)CNC2 |
CC1(C)C[C@H](CO)O1 |
CCOC(=O)[C@@H](N)C(=O)C(F)(F)F |
CCOC(=O)C1(CO)CCOCC1 |
C[C@@H]1CCC[C@H]1CS(N)(=O)=O |
NC(=S)c1nccnc1Cl |
O=C1C[C@@H](CC(F)(F)F)C(=O)N1 |
CNC(=O)c1ccnc2nccnc12 |
CC[C@H]1CNCC[C@H]1CC(N)=O |
COc1cccc(C(=O)O)c1N |
COc1cc(C(=O)CO)ccc1O |
COc1cccc([C@@H](O)C(=O)O)c1 |
O=C1CCC(=O)C1 |
CC[S@@](=O)CCSC(=N)N |
CN1C(=O)N[C@@H](c2ccccc2)C1=O |
NC1=NC(=O)c2ccccc21 |
O=C(O)C1CC(C(=O)O)C1 |
c1cnc2nccn2c1 |
NNC1CCCC1 |
NC1=NCCNC(c2ccccc2)=C1 |
Cc1cnc(CNC[C@H](C)O)s1 |
Cc1nccnc1CO |
N=C(O)c1cocn1 |
O=C1NCCc2ccc(O)cc21 |
O[C@H]1CNCCC12CC2 |
CC[C@@]1(C(=O)O)CC(F)(F)CN1 |
CN[C@H]1CC[C@H](O)CC1 |
COC(=O)[C@H]1CC[C@@H](O)CC1 |
CCCCC[C@H](N)C(=O)NC |
CCN1C[C@@H]2CCNC[C@@H]2C1 |
NCCN1CC[C@@]2(CCOC2)C1 |
O=C1CCNCCC1(F)F |
CC(C)(C)C[C@@H](N)C1(O)CNC1 |
O=C1C[C@H]2[C@H](CN1)C2(F)F |
O=C(O)C(F)(F)CCn1ccnn1 |
O=C(O)C1(Cc2cnn[nH]2)CCCC1 |
Cc1ccc2[nH]c(=O)[nH]c(=O)c2c1 |
NC(=O)c1ccc(Cl)nc1 |
COc1ccc(OC)c([C@@H](O)CN)c1 |
CC(C)OC(=O)NCCOC(N)=O |
N[C@H](C(=O)O)c1ccccn1 |
CC[C@@H]1COC(=O)N1 |
CCCc1cc(O)n2nc(N)nc2n1 |
Cn1cncc1CC(=O)O |
CC1=NO[C@H](C(=O)O)C1 |
C[C@H](CCN)N1CCOCC1 |
NC(=O)Cc1ccc(F)c(F)c1 |
Cc1c[nH]c(=O)cc1N |
Cc1ncc(N)n1C[C@H](C)O |
CCOC(=O)[C@H](N)[C@@H]1CCCCO1 |
CCOC(=O)c1cn(C(C)=O)[nH]c1=O |
CC1(C)NC(=O)CC[C@@H]1N |
Nc1ccnc2c1CCO2 |
C[C@H]1C[C@@H](N)CN1CCF |
CN1C(=O)OC[C@@H]2CNC[C@@]21C |
COC(=O)[C@@]1(C)C[C@H](N)CCO1 |
C=CC(=O)NC[C@H]1CC(C)=NO1 |
C1CO[C@@H](C[C@H]2CNCCO2)C1 |
O=C(O)[C@H]1C[C@H]2CC[C@H]1CNC2 |
CO[C@H]1[C@H](N)CC12CCC2 |
COC(=O)c1ccccn1 |
C[C@H](N)C(=O)CCCCCC(=O)O |
CCCC[C@@H](N)CO |
CC(C)(C)c1cc(N)n(CCO)n1 |
O=c1[nH]c2c(F)cccc2c(=O)o1 |
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