smiles
string | label
int64 |
|---|---|
CC1=NC2=C(C=C1)C(=CC(=C2O)Cl)Cl
| 0
|
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C6CCCC6)/C
| 0
|
CN(C1=C(C=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)F)OC)S(=O)(=O)C3=CC=C(C=C3)Cl
| 1
|
CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C
| 1
|
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C
| 0
|
C1=CC(=CC=C1/C(=N/S(=O)(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)/N)Cl
| 1
|
CC1=C2CC[C@@H](C[C@@H](C2=CC=C1)O)CN3CCC(CC3)C4=C(C=CC=C4Cl)Cl
| 1
|
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)CC3=CC=CC=C3[N+](=O)[O-]
| 1
|
CC1=CC=CC=C1C(=O)ON2C(=NC3=CC=CC=C3C2=O)C4=CC(=CC(=C4)OC)OC
| 1
|
CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O
| 0
|
COC1=CC=C(C=C1)N/C=C/2\CCC3=CC=CC=C3C2=O
| 1
|
CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn3[nH]c(=O)c2c(N(=O)=O)cccc2c3=O
| 1
|
C(CC(=O)N)[C@@H](C(=O)O)N
| 0
|
C1=CC(=CC(=C1)NS(=O)(=O)C2=CC=C(C=C2)C(=O)NCC3=CC=C(C=C3)F)C(F)(F)F
| 1
|
C1=CC2=C(C(=C(C=C2S(=O)(=O)O)I)O)N=C1
| 0
|
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
| 0
|
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
| 1
|
COC1C(C(C(OC1C(=O)O)OC2C(OC(C(C2O)NOS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)O
| 1
|
CCN1C2=C(C=C3C=C(C=CC3=N2)C)C(=N1)NS(=O)(=O)C4=CC=CC=C4
| 1
|
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
| 1
|
CCC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C3=CC=CO3
| 1
|
C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl
| 0
|
CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO
| 1
|
CC1=C(C(=NN1C2=CC=CC=C2)C)/C=N/NC(=O)CSC3=NN=C(S3)SCC4=CC=CC=C4Cl
| 1
|
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C
| 1
|
C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl
| 0
|
O=C(/C=C/c1cccs1)Nc1scc(-c2ccccc2)c1C(=O)O
| 1
|
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)OC5=CC=C(C=C5)OC(F)(F)F
| 0
|
C1CN(CCN1C/C=C/C2=CC=CC=C2)C3CC(=O)N(C3=O)CC4=CC=CS4
| 1
|
CCCCCC/C=C/C=C\CCCCCCCC(=O)O
| 0
|
C1=CC=C(C=C1)/C=C/CN2C3=CC=CC=C3C(=O)C2=O
| 1
|
NC(=O)CCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccccc2[n+]1[O-]
| 1
|
N(C(=O)CC)([C@@H](C(=O)Nc1c(C)cc(OC)cc1)c1cnccc1)c1noc(c1)C(C)(C)C
| 1
|
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3CN)C(=O)O)CSC4=NN=NN4CC(=O)O
| 0
|
N(c1cccnc1)C(=O)Nc1ccccc1
| 1
|
B([C@H](CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O
| 0
|
C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N
| 0
|
CC1=C(C=C(C(=O)N1)C#N)C2=CN3C=CN=C3C=C2
| 0
|
CC(=O)N(C)C1=CC=C(C=C1)NS(=O)(=O)C2=C(C=CC(=C2)Cl)Cl
| 1
|
C1OC2=C(O1)C=C(C=C2)/C=C/3\C(=O)N/C(=N/S(=O)(=O)CC4=CC=CC=C4)/S3
| 1
|
CC[C@H]1/C=C(/[C@H](C/C=C/C=C(/C(=O)O[C@@H](C/C=C(/C=C(/[C@@H]1O[C@H]2[C@H]([C@H]([C@@H](C(O2)(C)C)OC(=O)C(C)C)O)O)\C)\C)[C@@H](C)O)\CO[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)\C
| 0
|
CCCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)CO)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O
| 1
|
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
| 0
|
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
| 0
|
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N
| 0
|
C1=C(NN=C1)CCN
| 0
|
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
| 1
|
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)C9=CC=CC=C9)NC(=O)OC
| 0
|
C1C[C@H](CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N
| 0
|
CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C
| 0
|
C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO
| 0
|
C1=CC=C(C=C1)C2=CSC(=C2C(=O)O)NC(=O)/C=C/C3=CC=CS3
| 1
|
Clc3ccc(c2noc(CS/C1=N/CCN1)n2)cc3
| 1
|
C[C@@H](CC1=CC(=CC=C1)O)N
| 0
|
CC(C)NCC(COC1=CC=CC2=C1C=CN2)O
| 0
|
Cc4nc(c3nc(c2ccnc(SCC(=O)Nc1ccc(Cl)cc1)n2)cs3)cs4
| 1
|
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C)O
| 1
|
CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)OC(=O)CCN(C)C
| 0
|
C1C(CN1C(=O)/C=C\N2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)(F)F
| 0
|
CN1CCN(CC1)C(=O)O[C@H]2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl
| 0
|
CC1=CC=C(C=C1)NC2=C(C(=O)N(N=C2)C34CC5CC(C3)CC(C5)(C4)CC(=O)O)Cl
| 1
|
C[C@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F
| 0
|
CC1=C(OC(=O)O1)COC(=O)C2=C(S[C@H]3N2C(=O)[C@@H]3[C@@H](C)O)[C@H]4CCCO4
| 0
|
CCOCCN1C2=CC=CC=C2N=C1C3CCN(CC3)CCC4=CC=C(C=C4)C(C)(C)C(=O)O
| 0
|
C1=CN=CC=C1N
| 0
|
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C
| 0
|
CC(=O)N1Cc2ccccc2C[C@H]1C(=O)Oc1cncc(Cl)c1
| 0
|
CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13
| 0
|
CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31
| 0
|
CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2
| 1
|
C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)N
| 0
|
CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c2ccco2)c3ccc(C(C)(C)C)cc3
| 1
|
Cc3cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)N[C@H](/C=C/C(=O)OCc1ccccc1)C[C@@H]2CCNC2=O)C(C)C)no3
| 1
|
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6
| 0
|
C1C(NCS1)C(=O)O
| 0
|
CC1=CC=C(C=C1)N=C2C(=S)N(C(=N)N2/N=C/C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)C
| 1
|
CC1CCC2C(=O)N(c3cc(Cl)ccc3OC(=O)c3ccco3)C(=O)C2C1
| 1
|
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
| 0
|
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4C=C3.Cl
| 1
|
CC1(C2CCC1(C(=O)C2=CC3=CC=C(C=C3)C=C4C5CCC(C4=O)(C5(C)C)CS(=O)(=O)O)CS(=O)(=O)O)C.C(CO)N(CCO)CCO.C(CO)N(CCO)CCO
| 0
|
CN1C[C@@H]2C[C@H]1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F.CS(=O)(=O)O
| 0
|
CC[C@@H](C(=O)N)N1CCCC1=O
| 0
|
COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3
| 0
|
CN(C)[C@@H](CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3
| 0
|
CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CC=NC=C3)C(=O)O
| 0
|
C[C@@H](NC(=O)c1cccc(N)c1C)c1cccc2c1cccc2
| 1
|
CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
| 0
|
CS(=O)(=O)C1=CC(=CC2=C1N(C3=C2CC[C@@H]3CC(=O)O)CC4=CC=C(C=C4)Cl)F
| 0
|
C1[C@@H](S[C@@H](O1)CO)N2C=CC(=NC2=O)N
| 0
|
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C
| 0
|
CN1CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24
| 0
|
CCOC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
| 1
|
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F
| 0
|
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
| 0
|
CC1(C2CC=C(C1C2)/C=N/NC(=S)NC3=CN=CC=C3)C
| 1
|
COC(=O)CC1CC(=NO1)C2=CC=C(C=C2)O
| 0
|
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)CO)O
| 0
|
O=c5cc(c4ccc(O)c(c2c(O)cc(O)c3c(=O)cc(c1ccc(O)cc1)oc23)c4)oc6cc(O)cc(O)c56
| 1
|
COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1
| 1
|
CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
| 0
|
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