smiles
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CSC1=C(CNC2(C)CCC3=CC=CC=C3C2)C=NN1C |
N#CC1=CC(O)=CC(CN2CCCCC2CF)=C1 |
CC(N)(C(=O)N1CCC(C2=CC=CC=N2)C1)C1CCC1 |
CCC(=O)NCC(=O)NC(C)CCC(=O)N1CC=C(C)C1 |
CCOC(=O)C1=CN=C(SC2=CC=C(OC)N=C2OC)O1 |
CCSCCC(C)N(C)C(=O)C(F)C(F)(F)C(F)(F)F |
CO[C@@H]1C[C@@H](O)CN(C2=NC=C(C)C([N+](=O)[O-])=C2)C1 |
CC(C(=O)NCCCCF)N(C)C(=O)C1CCCSC1 |
CCN1C=C(CNC(=O)NC2=CC=C(CN)C=C2)C=N1 |
C#CCCS(=O)(=O)NC(=O)C1=NC(OC(C)(C)C)=CC=C1 |
CC1=C(C2=NC(C3(C)CCC(=O)N3)=NO2)NC(=O)C(Br)=C1 |
NCC[C@@H](O)C(=O)N1CCC2=C(NC=N2)C12CCNC2 |
CC1=COC=C1CCCOC(=O)CCC(=O)N(C)C(C)C |
CCC1CCCC(CNC(=O)N2CCN(C=O)CC2)C1 |
CCN1C=C(Cl)C(CN2CCCC3=CC(C)=CC=C32)=N1 |
CCCC(F)C(=O)N[C@H](CCC)CC(=O)NC1=CSC=C1 |
CC1=NC=C(S(=O)(=O)N2CC[C@@H](F)C2)N1C |
CCC1=CC(O)=NC(COC(=O)C2=CC3=C(C=CO3)S2)=N1 |
CC(=O)CCCCC(=O)NCC(=O)NC1CCCC(F)C1 |
CCN1C=C(CNC(=O)NC2=C(Cl)C(C)=NS2)N=N1 |
O=C1NCC2=C1C=C(Cl)C(N1CC[C@H]3NCC[C@H]3C1)=N2 |&1:13,17| |
O=C(C1=CNC(C2=NNN=N2)=C1)N1CCOC(CCO)C1 |
CC1=NC=C(CSCCOC2=CC=C(C#N)C=C2)S1 |
CCC(C)(C)CNC(=O)CSC1=CC=C(Br)C=C1C |
COC1=NC=CC(NC(=O)CC(C)C(C)(C)C)=C1C |
COC1=C(F)C=C(C(=O)NCC2=CC(O)=NS2)C=C1F |
C#CCC(C)(C)C(=O)N[C@H](C)CNC(=O)C(C)C |
O=C(CN1[C@@H]2CC[C@H]1C(=O)NC2)C1=NC=CS1 |
CC(C)[C@H](O)C(=O)NCC(=O)N1CC2(CCCC2)CC1C |
CC1=CC=CC(CCCNC2(CO)COCC23CCC3)=C1 |
CC(=O)NCC1CN(C(=O)C2=CC3CCC(C2)C3)C1 |
CC1=NON=C1COC(=O)C1CCC2=CC=C(Br)C=C2O1 |
CC1(C)O[C@H]2C[C@H](C(=O)NCCC3CCOC3)C[C@H]2O1 |
CCOC1=CC(Br)=CN=C1N(C)CC1=CC=C(Cl)O1 |
CC1=CC=NC(NCCOC2=CC=CN=C2O)=C1[N+](=O)[O-] |
CC1=NC(C)=C(S(=O)(=O)N2CCC(C3(C)CC3)CC2)O1 |
C#CC1=CC(C(=O)OC)=CC(NCCC=CC)=C1 |
CC1=CC(O)=C(CN2CCC3=C(C2)N=C(Br)N3C)C=C1Cl |
CCC1=CN=C(NC(C2=CC=CS2)C2CC2)N=C1 |
OCCCC1(CNCC2=CN=C(Cl)N2)CCCC1 |
COC1=CN=CC(C(=O)OC2=CC=CC3=C2OCCO3)=N1 |
CCC(C)[C@@H](NC(=O)C[C@@H]1C[C@H]2CC[C@@H]1O2)C(F)F |&1:9,11,14| |
CC1=CC=C(Cl)C(OCC(=O)N2CCO[C@H]3[C@H](O)C[C@H]32)=C1 |&1:15,16,19| |
C#CCCC(O)CNC(=O)NCC1=NC(Cl)=CS1 |
CCCC1=CC=CC(C(=O)NC2CCN3C=NC=C3C2)=C1 |
CC1=CC=CC(Cl)=C1NC(=O)NCC1CCCS1(=O)=O |
COC(=O)[C@]1(C)C[C@H](F)CN1CC1=CSC=C1F |
CCCN(C)C(C)CCNC(=O)/C=C/C1=CC(Cl)=NO1 |
CN1N=CC2=NC=C(C(=O)NCC[C@H]3C[C@H](F)C3)C=C21 |
O=C(NCCCNCC1=CN=C(O)C(Br)=C1)C1CCC1 |
CS(=O)(=O)C1CC(CNC(=O)CC2=CNNC2=O)C1 |
CC1=NN(CC(F)F)C=C1CN(C)C(C)(C)CN |
CO[C@@H]1C[C@H](O)C12CCN(C(=O)CC(C)CN)CC2 |&1:2,4| |
CC1=C(NCCC#N)N=CN=C1NCC(C)C(C)(F)F |
O=S(=O)(C1=CC=C(Br)O1)N1CC[C@H](OC(F)(F)F)C1 |
O=C(NC(CCF)C(=O)O)C1=CC=C2OC(=O)NC2=N1 |
FC(F)[C@H]1COC[C@H]1NCC1=C(Br)SC(C2CC2)=N1 |&1:3,7| |
CC(C)(CCCN)NCC1CCCC2(CC2)C1 |
C1CC(C2=NSC(NCC3=NN=NN3)=N2)CCO1 |
CC=CCNC(=O)[C@@H]1[C@H](O)CCN1C(=O)CC1=CN=CS1 |&1:7,8| |
COC1=CC(CC(=O)NCC(C)(N)CO)=CC=C1O |
CC1=NC(/C=C/C(=O)N2CCC[C@H](O)[C@@H]2C(=O)O)=CS1 |&1:12,14| |
CN(CC1=CNCCO1)C(=O)C1=CC(N)=CC(F)=C1 |
CCC1CN(C)C2=CC=CC=C2CN1C(=O)N(C)CC |
CC/C=C(\C)CNC(=O)[C@H]1CC[C@H]1NC(=O)[C@@H]1C[C@H]1F |&1:9,12,&2:16,18| |
COC1=CC=C(NC(C)=O)C=C1NC1CC(C(=O)O)C1 |
COC[C@H](CNC(=O)COC1CC1)NC1=NC=CC=N1 |
CC1(C(CO)NC(=O)NC2CC3(CCCC3(C)C)C2)CC1 |
CO[C@H](C1=CC=CC=C1)C1=NC(C2=NC(C)=CC=N2)=NO1 |
CC1=CC=CC(C(=O)OC(C)C2=CC=C(Cl)C(Cl)=C2)=N1 |
COC1=CC=C(C2CCN(CC(=O)NCCN)CC2)C=C1 |
CC1=C(C(=O)O)OC(CNC(=O)C(O)C2=NC=CN2C)=N1 |
CC(C=CC(=O)O)NC(=O)C1=C2N=CN(C)C2=NC=N1 |
C[C@H]1C(C(=O)NC2=NC(CC3=CC=C(F)C=C3)=CS2)[C@@H]1C |&1:1,19| |
COC(=O)C1(F)CCN(C(=O)CCC2=CC=CC=C2F)C1 |
COC1=C(Cl)C=CC=C1CN[C@H]1C[C@@H]2C[C@H]1C[C@@H]2C(=O)O |&1:11,13,15,17| |
CC1=CC(CNC2CC(=O)N(C3CCC3)C2)=CN=C1Cl |
CC(C)C[C@@H](CCO)NC(=O)C1=CC=C(Br)C(N)=N1 |
CCCN(CC1=CC([N+](=O)[O-])=CC(F)=C1)C(C)(C)C |
CCC(CC)(CC)CNC(=O)C1(CSC)CC(F)(F)C1 |
C[C@@H](O)CCN(C)C(=O)CNS(=O)(=O)C1=CN(C)N=C1 |
C=CCN(C)C(=O)C1=C(C)N(C2=CC=C(I)C=C2)N=N1 |
CC(CN1C=CC=N1)C(=O)NC(C)C(C)(C)CO |
FC(F)O[C@H]1CCCN(C2=NC=CN3C=CN=C23)C1 |
CC1(C(=O)N2CCCC(C3=CNC=N3)C2)COCCO1 |
CCCNC(=O)C(C)NC1=CC(C(=O)OC)=CC=C1CC |
COC1=CC=C(CN2CC(OC(N)=O)C2)C=C1OC(F)F |
O=C(CCC1CCCO1)NCC1=CC(F)=C(F)C(F)=C1 |
CSCCCC1=CN(C[C@H]2C[C@H]2C(F)F)N=N1 |&1:9,11| |
CC(C)COCCCN(CC1=CCSC1)CC1CCC1 |
CC(C)(O)C#CC(=O)N1CCC[C@H]1C1=NNC(=O)O1 |
COC1=C(Cl)C=C(Cl)C=C1C(=O)NOCC(C)(C)C |
CC1(C)CN(CCC(CCO)C(=O)O)CCS1 |
COC1=NC=C(C(=O)NC2=NN(CC(F)F)C=C2)C(C)=N1 |
C=C(C)CN(C)C(=O)NCC1CC2(CCN2C)C1 |
CC1(C)[C@H](CO)[C@@H]1C(=O)N1CCC2C(C1)C2(F)Cl |&1:3,6| |
CC(C)(NC(=O)CCCN1C=C(CCCO)N=N1)C(N)=O |
CC1=CC(C2CN(C(=O)CNC(N)=O)CCO2)=CC=C1F |
CC(COC1=CC=CC=C1)NCC1=NN2CCCCC2=C1 |
O=C(OCC1=CC=NC=N1)C1=CC=C(C(F)F)C=C1F |
Subsets and Splits