smiles
string | label
int64 |
|---|---|
C[C@@H]1C2CC[C@@]([C@@H]3[C@H]2C4[C@](CC[C@H](C(=C)CC3O4)OO)(OC1=O)C)(C)OC(=O)C
| 1
|
CC1=CC=C(C=C1)C(OCC(=O)N(C)O)P(=O)(O)O
| 1
|
CN1CCN(CC1)CCNC2=NC3=C(C=CC(=C3)Cl)C4=C2C(=O)C5=CC=CC=C54
| 1
|
C1CCC(CC1)N=C(C2=C(N=CC=C2)OC3=CC=CC=C3)NO
| 1
|
CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C(C(C(=O)O)S)O
| 1
|
C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)C
| 1
|
C1=CN2C(=C1)C(=NC3=C2C=C(C=C3)Cl)NCCCNCCCNC4=NC5=C(C=C(C=C5)Cl)N6C4=CC=C6
| 1
|
CCC(C)C1=CC(=CC(=C1O)C=NCCCNC2=C3C=CC(=CC3=NC=C2)Cl)/C=C/C(=O)C4=CC=C(C=C4)O
| 1
|
C[C@H]1CC2=C(C(=CC(=C2C(=N1)C)OC)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC
| 1
|
C1=CC=C2C(=C1)C=CC=C2C(C/C(=N/N=C/C3=C(C=C(C=C3)F)F)/N)O
| 1
|
C1CN(CCC12OC3(C4CC5CC(C4)CC3C5)OO2)C(=O)N6CCOCC6
| 1
|
CC1=CN(C(=O)N(C1=O)CCNC2=C3C=CC(=CC3=NC=C2)Cl)[C@H]4C[C@@H]([C@H](O4)CO)N=[N+]=[N-]
| 1
|
CCCS(=O)(=O)N1CCC(CC1)(CC2=CC=CC=C2C(F)(F)F)CO
| 1
|
C1=CC2=C(C=C1C(=N)N)C=C(O2)CCCCC3=CC4=C(O3)C=CC(=C4)C(=N)N
| 1
|
C1=CC2=C(C=C1C(=N)N)C=C(O2)CCCCCCCCCCC3=CC4=C(O3)C=CC(=C4)C(=N)N
| 1
|
C1CCCC2(CC1)OOC3(CCCCCC3)OO2
| 1
|
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CN(N=C2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)Br
| 1
|
C[C@H](C1=CC=CC=C1)NC2=C3C=CC(=CC3=NC=C2)Cl
| 1
|
C1CCC(CC1)CCCC(=O)NCCCN2CCN(CC2)CCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
C1OC2=C(O1)C=C(C=C2)/C=C(/S(=O)(=O)C3=CC=CC=C3)\Cl
| 1
|
C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C3=CC(=CC=C3)N4C=NN=N4
| 1
|
CC1=CC(=NC(=N1)NC2=CC=C(C=C2)F)N3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl
| 1
|
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N(C)C
| 1
|
CN(C)C1=CC=C(C=C1)C2=CN(N=N2)CCCCCCC(=O)NO
| 1
|
CC(C)(C)C1=NN(C(=C1)C(=O)NC2=NC(=CS2)CNC)CC3=CC=CC=C3
| 1
|
CC1=CC(=NC(=N1)N2CCCC2)N3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl
| 1
|
CCOC(=O)C1=C(N(C2=C(C1C3=C(N(N=C3C)C4=CC=CC=C4)N5C=CN=C5)C(=O)CC(C2)(C)C)C6=CC=C(C=C6)O)N
| 1
|
COC1=C(C=C2C(=C1)C[C@H]3C4=C(CCN3)C(=C(C(=C24)OC)OC)OC)OC
| 1
|
COC1=C(C2=CC3=[N+](CCC4=CC(=C(C=C43)OC)OC)C=C2C=C1)OC.[Cl-]
| 1
|
CCCCCC(C)NCC1=COC(=N1)C2=CC=C(C=C2)OCCCC
| 1
|
CC1=CC2=NC(=C(C=C2C=C1)C3NC4=CC=CC=C4C(=O)N3)Cl
| 1
|
C1CCN(C1)CC2=CC=C(C=C2)C(C3=CC=CC=C3)(C4=CC=C(C=C4)Cl)N5CCCC5
| 1
|
CC(=O)O[C@H]1C[C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@@]4([C@@]1(C(CCC4=O)(C)C)O)C
| 1
|
CCN1C=CC(=NC2=CC=C(C=C2)OC3=CC=CC=C3)C4=C1C=C(C=C4)Cl
| 1
|
CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(=C)CC5)C=O)C)C)C)O
| 1
|
C1=CC2=C(C(=C1)NCC3=CC=C(C=C3)F)N=C(N2)C(F)(F)F
| 1
|
C1CN[C@@H]([C@H]1O)CC(=O)CN2C=NC3=C(C2=O)C=CC=N3
| 1
|
COC1=C(C=C2C(=C1)[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)/C=C\C5=CC2=C(C=C5)O)OC
| 1
|
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2CO[C@](O2)(CCC3=CC=C(C=C3)Cl)CN4C=CN=C4.Cl
| 1
|
C1CCN(CC1)C23CC(C(C(C2)C4=CC=CC=C4)C(C3)O)C5=CC=CC=C5
| 1
|
CCCCCC(C)NCC1=COC(=N1)C2=CC=C(C=C2)C3=CC=CC=C3
| 1
|
COC1=CC(=C(C=C1)C(CCC2=CC=C(C=C2)OCC=C)C=C)OC
| 1
|
CC1=CC=C(C=C1)C2=CC3=NC4=C(CCCC4)C(=O)N3N2
| 1
|
CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
| 1
|
C1=CC(=C(C=C1Cl)Cl)OC2=C(C=C(C(=C2O)C3=C(C(=CC(=C3)Cl)Cl)O)Cl)Cl
| 1
|
CC1=CC(=NO1)NC(=O)C2C(N(C(=O)C3=CC=CC=C23)CC(C)C)C4=CC=CS4
| 1
|
C1CN=C2C3=CC=CC=C3C(N2C1)(CC4=CC5=C(C=C4)OCO5)O
| 1
|
CC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl
| 1
|
C1CCN(C1)C23CCNC(C(C2)C4=CC(=C(C=C4)Cl)Cl)C(C3)C5=CC(=C(C=C5)Cl)Cl
| 1
|
CS(=O)(=O)O.C1CC2(CCC1CNC(=O)C3=CN=CN3)OC4(C5CC6CC(C5)CC4C6)OO2
| 1
|
C1CC2(CCC1CN3C=C(N=C3)C(=O)N)OC4(C5CC6CC(C5)CC4C6)OO2
| 1
|
C[C@@H]1[C@H](OC2=C1C3=C(C=C2CC=C)OCO3)C4=CC(=C(C(=C4)OC)OC)OC
| 1
|
CCNCCCNC1=C2C=CC(=CC2=NC=C1)Cl
| 1
|
C1=CC=C2C(=C1)C(=NN2)/C=C/C3=NC4=CC=CC=C4C(=C3)N
| 1
|
CC1=C2C(=C3C=CC=CC3=N2)N(C4=CC=CC=C14)C
| 1
|
COC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)N)N)NS(=O)(=O)C
| 1
|
CCN=C(NC1=CC(=C(C=C1)Cl)Cl)/N=C/2\NC(=O)C(=O)N2C(C)C
| 1
|
CC(C)(CNC(=O)CC1CCC2(CC1)OCC3(O2)C4CC5CC(C4)CC3C5)N
| 1
|
C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C4=NC(=NC(=C4)N)N
| 1
|
CC1=CC(=NN1C2=CC=C(C=C2)NC(=O)C3CCN(CC3)CC4=CN=C(S4)C)C
| 1
|
CC1=C(C(=O)C=CN1CCCCCCNC2=C3C=CC(=CC3=NC=C2)Cl)OCC4=CC=CC=C4
| 1
|
C1=CC=C(C=C1)S(=O)(=O)/C(=C/C2=CC3=CC=CC=C3C=C2)/Cl
| 1
|
C1=CC2=C(C=CN=C2C=C1Cl)NCCOC3=NC(=NC(=C3)N)N
| 1
|
COC1=CC=CC=C1C(=NC2CCCCC2)NO
| 1
|
CCC[C@H](C1=C([C@@](OC1=O)(C(Br)Br)OC)Br)OC(=O)C
| 1
|
O=C3C(=C([C@H]2CC[C@H](C1=CC=C(C=C1)Cl)CC2)C(=O)C4=C3C=CC=C4)O
| 1
|
C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O
| 1
|
CCS(=O)(=O)N1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2
| 1
|
CN(C)C12CC(C(C(C1)C3=CC=CC=C3)C(C2)OC(=O)CN4CCCC4)C5=CC=CC=C5
| 1
|
CCN(CC)CCCC(C)NC1=CC2=C(C=C1)N=C3C2=CC4=CC=CC=C4N3C
| 1
|
CC(C)C(C(=O)NC1=CC=CC(=C1)C#N)NC(=O)CC2=CC=CC3=CC=CC=C32
| 1
|
CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1
| 1
|
CCOC(=O)C1=C(N(C2=C(C1C3=C(N(N=C3C)C4=CC=CC=C4)N5C=CN=C5)C(=O)CC(C2)(C)C)C6=CC=C(C=C6)Cl)N
| 1
|
CCN(CC)CCCC(C)NC1=NC2=C(C=CC(=C2)OC)N3C1=CC=C3
| 1
|
CN(C)CC1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)N)N
| 1
|
CNC(=O)C1=CC=C(S1)N2C=NC3=CC=CC=C32
| 1
|
CN(C)C12CCNC(C(C1)C3=CC=CC=C3)C(C2)C4=CC=CC=C4
| 1
|
C[C@@]12C=C3C(=O)OC(C[C@]3(OC1C4=CC=C(C=C4)C(=O)OC)OO2)(C5=CC=CC=C5)C6=CC=CC=C6
| 1
|
CC1=CC=C(C=C1)/C=N/N=C(/CC(C2=CC=CC3=CC=CC=C32)O)\N
| 1
|
CC(=O)O[C@H]([C@H](C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)C(=O)OCCCNC3=C4C=CC(=CC4=NC=C3)Cl
| 1
|
C1CN(CCN1C2=CC=NC=C2)C3=C(C=C(C=N3)C(=O)NC4=CC(=CC=C4)Cl)Cl
| 1
|
C[C@@H]1CC2[C@H](CO[C@]3(CC[C@H](C(=C)CC4[C@H]([C@@H]1OC(=O)C)[C@H]2C3O4)O)C)C
| 1
|
C1CC2(CCC1CC(=O)N3CCC(CC3)C(=O)N)OC4(C5CC6CC(C5)CC4C6)OO2
| 1
|
CC[C@H]1CN2CCC3C([C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37
| 1
|
C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)N3C/C(=C\C4=CC=C(C=C4)[N+](=O)[O-])/C(=O)/C(=C/C5=CC=C(C=C5)[N+](=O)[O-])/C3.Cl
| 1
|
C1=CC(=CC=C1S(=O)(=O)NCCCNC2=C3C=CC(=CC3=NC=C2)Cl)Br
| 1
|
CC(C)(C)C1CCC2(CC1)CC3(CCCCC3)OO2
| 1
|
COC1=CC(=CC(=C1)NC2=NC(=NC=C2)NCCCNC3=C4C=CC(=CC4=NC=C3)Cl)OC
| 1
|
C1=CC=C2C(=C1)NC(=N2)NCCCNC(=O)C3=CC(=CC=C3)OC(F)(F)F
| 1
|
C1CC2(CCC1CCN)OC3(C4CC5CC(C4)CC3C5)OO2.Cl
| 1
|
CCC(C(=O)OC)NC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(C=C2)C
| 1
|
C[C@@]12CCC[C@@]3([C@H]1CC[C@]45[C@@]3(CC[C@H](C4)C(=C)C5=O)C)OC2=O
| 1
|
CCC[C@H](C1=C(/C(=C/Cl)/OC1=O)Br)O
| 1
|
C1=CC=C(C=C1)C2=NC3=C(C=CC=N3)C(=N2)NC4=CC=CC(=C4)C(F)(F)F
| 1
|
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CC=C(C=C3)C#N
| 1
|
CC1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)CNC3=CC=CC=C3N4CCCC4=O
| 1
|
C1CN=C(N1)C2=CC3=C(C=C2)OC(=C3)CCC4=CC5=C(O4)C=C(C=C5)C6=NCCN6
| 1
|
CN(C)C1=CC=C(C=C1)C=CC2=NC(=O)C3=CC=CC=C3O2
| 1
|
CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)NC(=O)CCl)OC)C
| 1
|
C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)N=C(N)N)N=C(N)N
| 1
|
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