smiles
stringlengths 3
199
| activity
float64 0
1
|
|---|---|
C2=C(C(CC(N(C)C)C)(C(CC)O)C1=CC=CC=C1)C=CC=C2 | 1 |
[H+].C2=C(CC1=CC=CC=C1)C(=CC=C2)OCCCCNC.[Cl-] | 1 |
C2=C(C(OCCN(C)C)C1=CC=CC=C1)C=CC(=C2)Br | 1 |
C2=C(C(C1=CC=CC=C1)OCCN(C)C)C(=CC=C2)C(C)(C)C | 1 |
C2=C(C(C1=CC=CC=C1)(OCCN(C)C)C)C=CC(=C2)Cl | 1 |
C1=CC=CC(=C1)C(C(CN(C)C)O)C2=CC=C(C=C2)Cl | 1 |
C1=CC=CC=C1C(C2=CC=CC=C2)(C(CN(C)C)C)C(CC)=O | 1 |
C1=CC=CC=C1C(C2=CC=CC=C2)(C(CC)=O)CC(N(C)C)C | 1 |
C2=C(C(C1=CC=CC=C1)(CCN(C)C)C(CC)=O)C=CC=C2 | 1 |
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O | 1 |
CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O | 1 |
C=CCC1(CC=C)C(=O)NC(=O)NC1=O | 1 |
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | 1 |
CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O | 1 |
CCC(C)C1(CC)C(=O)NC(=O)NC1=O | 1 |
C(C1(C(NC(=O)NC1=O)=O)C(C)C)C=C | 1 |
C(C1(C(NC(=O)NC1=O)=O)CC)C | 1 |
C(C1(C(NC(=O)NC1=O)=O)CCCC)COC(N)=O | 1 |
C(C1(C(NC(N(C1=O)C)=O)=O)CC)C | 1 |
C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)O | 1 |
C(C1(C(CCC)CC)C(NC(=O)NC1=O)=O)C | 1 |
C(C1(C(NC(=O)NC1=O)=O)CC=C)C(=C)Br | 1 |
C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)C | 1 |
C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)(C)C | 1 |
C(C(C)C1(CC=C)C(=O)NC(NC1=O)=O)C | 1 |
C(C1(C(NC(=O)NC1=O)=O)C(=C/CC)/C)C | 1 |
C(C(C1(C(NC(=O)NC1=O)=O)C=C)C)CC | 1 |
c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CN(CC1)C(=O)C)=O | 1 |
c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OC)CN1CCCC1)=O | 1 |
c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OCC)CN1CCCC1)=O | 1 |
c1(CC(N2[C@H](CN(CC2)C(=O)OCCC)CN2CCCC2)=O)cc(c(cc1)Cl)Cl | 1 |
c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](CN(C(=O)C)CC1)C[N@@]1C[C@H](O)CC1 | 0 |
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(C(F)(F)F)cc1 | 0 |
c1(ccc(cc1)SC)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O | 0 |
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(cc(c1)F)F | 0 |
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(ccc1)OC | 0 |
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(N(=O)=O)cc1 | 0 |
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(OC)cc1 | 0 |
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)cc(ccc1)N(=O)=O | 0 |
c1(ccccc1)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O | 0 |
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc([S@](=O)C)cc1 | 0 |
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(S(=O)(=O)C)cc1 | 0 |
c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](C[N@@](C)CC1)CN1CCCC1 | 1 |
c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](C[N@@]2C[C@@H](CC2)O)C[N@](CC1)CCO)=O | 0 |
CCNC(=NC#N)NCCSCc1c(cccn1)Br | 0 |
n(ccc1)c(c1)CCN(C)C | 1 |
n(ccc1)c(c1)CCNC | 1 |
CCc1cc(ccn1)C(N)=S | 1 |
NNC(=O)c1ccncc1 | 0 |
OCc1cccnc1 | 0 |
CC(C)(C)NCC(O)c1ccc(O)c(CO)n1 | 0 |
c1c(nccc1)CCNC | 1 |
c1c(nccc1)CCN(C)C | 1 |
c1cc(CCNC)ncc1 | 1 |
c1cc(CCN(C)C)ncc1 | 1 |
CCNCc1c(O)c(C)ncc1CSC | 1 |
C(C1=CN=CC=C1)(=O)N | 1 |
C1=CC=NC=C1C(N(CC)CC)=O | 1 |
C1=C(C(=C(O)C(=N1)C)CNCC)CSC | 1 |
C1=CN=CC=C1C(NNC(C)C)=O | 1 |
[C@]12(OC(O[C@@H]1CC3C2(CC(O)C4(F)C3CCC5=CC(=O)C=CC45C)C)C=C)C(=O)CO | 1 |
[C@H]23C([C@@]1(OC(O[C@@H]1C2)(CC)CC)C(=O)CO)(C[C@H](O)[C@@]4(F)C3CCC5=CC(=O)C=CC45C)C | 1 |
[C@]12(OC(O[C@@H]1C[C@@H]3C2(CC(O)[C@H]4C3CCC5=CC(=O)C=CC45C)C)(C)C)C(=O)CO | 1 |
[C@@]23(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C5C(CC3Cl)([C@]4(C(=O)CO)OC(O[C@@H]4C5)(C)C)C)C | 1 |
[C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)C(OC)OC | 1 |
[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C)=O)=O | 1 |
[C@]34([C@H]([C@H]2C(F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5O[C@H](O[C@@]45C(O[C@@H](OC(OCC)=O)C)=O)CCC)C | 1 |
[C@]12(OC(O[C@@H]1CC3C2(C[C@H](Cl)[C@@]4(Cl)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)CF | 1 |
[C@H]23C([C@@]1(OC(O[C@@H]1C2)(C)C)C(=O)CCl)(C[C@H](Cl)[C@@]4(Cl)C3C[C@H](F)C5=CC(=O)C=CC45C)C | 1 |
[C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)C[C@H]4OC(O5)CCC)C)C(CO)=O | 1 |
[C@]12(OC(O[C@@H]1CC3C2(CC(O)[C@H]4C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)COC(=O)C | 1 |
[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CO)=O | 1 |
[C@@]23(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C5C(CC3O)([C@]4(C(=O)COC(=O)CC)OC(O[C@@H]4C5)(C)C)C)C | 1 |
[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(CO)=O | 1 |
[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(CC(C)(C)C)=O)=O | 1 |
CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 | 1 |
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 | 1 |
CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1 | 1 |
CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 | 1 |
CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(CCO)CC4)c2c1 | 1 |
CCC(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(CCO)CC4)c2c1 | 1 |
CC(CN1CCN(CCOCCO)CC1)CN2c3ccccc3Sc4ccccc24 | 1 |
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 | 1 |
C1=C(C(CCC)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(C)CC4 | 1 |
C1=C(C=CC3=C1N(CCCN2CCN(CC2)CCO)C4=C(S3)C=CC=C4)C(CC)=O | 1 |
C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCOC(CCCCCC)=O)CC4 | 1 |
C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCO)CC4 | 1 |
C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(CCOC(C)=O)CC4 | 1 |
C1=CC=CC2=C1N(C3=C(S2)C=CC(=C3)[S](N(C)C)(=O)=O)CCCN4CCN(CC4)C | 1 |
C1=C(C=CC3=C1N(CCCN2CCN(CC2)C)C4=C(S3)C=CC=C4)C(F)(F)F | 1 |
O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O | 0 |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O | 0 |
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(O)=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O | 0 |
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O | 0 |
CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)c3ccc(O)cc3 | 0 |
COC(C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)c3ccc(Cl)c(Cl)c3 | 0 |
CC1(C)SC2C(NC(=O)C(N=C)c3ccccc3)C(=O)N2C1C(O)=O | 0 |
CC(=O)OCOC(=O)C1N2C(SC1(C)C)C(NC(=O)Cc3ccccc3)C2=O | 0 |
[Na].CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(O)=O | 0 |
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O | 0 |