Datasets:
vmsavla
/
ro4_vs_a2a

Dataset card Data Studio Files
xet
Community
clean_smiles
stringlengths
18
103
id
stringlengths
14
14
value
float64
-53.9
401
⌀
scaffold
stringlengths
0
100
CN1CC(C(=O)NCC2CCN2CC(=O)NC2CC2)CCC1=O
CP003349185006
-19.04
O=C1CCC(C(=O)NCC2CCN2CC(=O)NC2CC2)CN1
Cc1cc2ccc(C(=O)N(C)CC(C)Nc3ncnc4c3nnn4C)cn2c1
CP000418063788
-33.61
O=C(NCCNc1ncnc2[nH]nnc12)c1ccc2cccn2c1
CC=C(CC)C(=O)N1CC2CC(C1)N(C(=O)C1CCc3ccccc31)C2
CP002985865467
-29.08
O=C(C1CCc2ccccc21)N1CC2CNCC1C2
COc1ccc2c(c1)C(C(=O)N1CC3CC1CN(C(=O)COC(C)C)C3)CC2
CP000588143377
-21.66
O=C(C1CCc2ccccc21)N1CC2CNCC1C2
Cc1n[nH]c(CC(=O)NCC2(C)CN(C(=O)C34CC3C4)CCO2)n1
CP003142623769
-21
O=C(Cc1ncn[nH]1)NCC1CN(C(=O)C23CC2C3)CCO1
Cc1cc(N(C)C(C)CCNC(=O)C2(C3CCC3)CC2)nc(C2CC2)n1
CP001931127817
-24.46
O=C(NCCCNc1ccnc(C2CC2)n1)C1(C2CCC2)CC1
CCCc1nc(CN2CCC3(C2)CN(C(=O)C2CCCC(=O)N2C)C3)cs1
CP001407742524
-22.65
O=C1CCCC(C(=O)N2CC3(CCN(Cc4cscn4)C3)C2)N1
CCN(CCNC(=O)c1ccc(C#N)o1)C(=O)c1ccc(CN2CCCC2)o1
CP001201860777
-25.52
O=C(NCCNC(=O)c1ccc(CN2CCCC2)o1)c1ccco1
CCC(CNC(=O)c1cc(C)co1)NC(=O)c1ccc(CN2CCCC2)o1
CP002272584566
-24.77
O=C(NCCNC(=O)c1ccc(CN2CCCC2)o1)c1ccco1
Cc1cc(C)c(C(=O)NCCN(C)C(=O)c2ccc(CN3CCCC3)o2)o1
CP002107428635
-20.76
O=C(NCCNC(=O)c1ccc(CN2CCCC2)o1)c1ccco1
O=C(c1cccc(-c2ncn[nH]2)c1)N1C[C@H]2CN(CCOC3CCC3)C[C@H]2C1
CP000548087012
-17.2
O=C(c1cccc(-c2ncn[nH]2)c1)N1C[C@H]2CN(CCOC3CCC3)C[C@H]2C1
CC(C(=O)NCCCCCCNC(=O)Cc1n[nH]c(C2CC2)n1)c1cnccn1
CP000353610764
-12.36
O=C(Cc1cnccn1)NCCCCCCNC(=O)Cc1n[nH]c(C2CC2)n1
CCC(=O)NC1CCC2CN(CC(O)Cn3cccn3)CC2C1
CP003350973231
-11.6
c1cnn(CCCN2CC3CCCCC3C2)c1
CC(C)C(C)(C)C(=O)NC1CCC2CN(CC(O)Cn3cccn3)CC2C1
CP001583823487
3.78
c1cnn(CCCN2CC3CCCCC3C2)c1
CC(C)C(CCO)NC(=O)C(=O)Nc1cc(C2CCCO2)nn1C
CP002369335184
-29.99
c1cc(C2CCCO2)n[nH]1
C=CCCCCNC(=O)C(=O)Nc1cc(C2CCCO2)nn1C
CP002893659966
-28.34
c1cc(C2CCCO2)n[nH]1
CCOC(=O)C(C)(O)CNC(=O)C(=O)Nc1cc(C2CCCO2)nn1C
CP001510287412
-27.88
c1cc(C2CCCO2)n[nH]1
CC(CNC(=O)Nc1cc(C2CCCO2)nn1C)C(C)(C)C
CP002176865907
-27.76
c1cc(C2CCCO2)n[nH]1
Cn1nc(C2CCCO2)cc1NC(=O)C(=O)NCC(C)(C)CC(F)F
CP001567204407
-27.56
c1cc(C2CCCO2)n[nH]1
COCCC(C)(O)CNC(=O)C(=O)Nc1cc(C2CCCO2)nn1C
CP001568330671
-26.05
c1cc(C2CCCO2)n[nH]1
COCC(O)(CNC(=O)C(=O)Nc1cc(C2CCCO2)nn1C)COC
CP001509139960
-25.43
c1cc(C2CCCO2)n[nH]1
CN(OCC(F)(F)F)C(=O)c1cn(C)nc1C1CCCO1
CP002283476357
-25.13
c1cc(C2CCCO2)n[nH]1
COCOCCCNC(=O)Nc1cc(C2CCCO2)nn1C
CP002176865852
-22.97
c1cc(C2CCCO2)n[nH]1
COC(CC(C)C)C(=O)Nc1cc(C2CCCO2)nn1C
CP002295443004
-22.92
c1cc(C2CCCO2)n[nH]1
CCC(COC)OC(=O)c1cn(C)nc1C1CCCO1
CP001497965274
-21.03
c1cc(C2CCCO2)n[nH]1
CC(CCCO)CNC(=O)c1cn(C)nc1C1CCCO1
CP002281313703
-19.56
c1cc(C2CCCO2)n[nH]1
CC(C)C(CNC(=O)Nc1cc(C2CCCO2)nn1C)NC(=O)OC(C)(C)C
CP000406869144
-19.26
c1cc(C2CCCO2)n[nH]1
Cn1cc(C(=O)NCCCCOC(C)(C)C)c(C2CCCO2)n1
CP001538185762
-18.88
c1cc(C2CCCO2)n[nH]1
C=C(C)CONC(=O)c1cn(C)nc1C1CCCO1
CP002848722952
-18.83
c1cc(C2CCCO2)n[nH]1
COCC(C)(CO)CNC(=O)c1cn(C)nc1C1CCCO1
CP001675889832
-16.67
c1cc(C2CCCO2)n[nH]1
CCN(CC(O)C(F)(F)F)C(=O)c1cn(C)nc1C1CCCO1
CP001546729522
-15.67
c1cc(C2CCCO2)n[nH]1
C[C@H](NC(=O)Nc1cc(C2CCCO2)nn1C)C(=O)O
CP001487534492
-10.75
c1cc(C2CCCO2)n[nH]1
CCC[C@H](N)CC(=O)Nc1cc(C2CCCO2)nn1C
CP002491903465
-7.25
c1cc(C2CCCO2)n[nH]1
Cn1cc(C(=O)NCC(N)CO)c(C2CCCO2)n1
CP002856627381
14.27
c1cc(C2CCCO2)n[nH]1
CN(C)CC(C)(C)CN(C)C(=O)Nc1cc(C2CCCO2)nn1C
CP001331002101
null
c1cc(C2CCCO2)n[nH]1
CCCCN(CCCO)C(=O)c1cn(C)nc1C1CCCO1
CP002169489053
null
c1cc(C2CCCO2)n[nH]1
CCN(CCNC(=O)OC(C)(C)C)C(=O)c1cn(C)nc1C1CCCO1
CP001046921607
null
c1cc(C2CCCO2)n[nH]1
CCC(CC(=O)N1CCCC2(CNC(=O)Cc3cc(C)[nH]n3)CCCC12)OC
CP000586543707
-22.24
O=C(Cc1cc[nH]n1)NCC12CCCNC1CCC2
CCCOCC(=O)N1CCCC2(CNC(=O)Cc3cc(C)[nH]n3)CCCC12
CP001691721882
-21.05
O=C(Cc1cc[nH]n1)NCC12CCCNC1CCC2
Cc1cc(CC(=O)NCC23CCCC2N(C(=O)C=CCN(C)C)CCC3)n[nH]1
CP000586543673
-13.36
O=C(Cc1cc[nH]n1)NCC12CCCNC1CCC2
CCC(F)C(=O)N1CCCC2(CNC(=O)C(C)(C)c3ccn(C)n3)CCCC12
CP000586862750
null
O=C(Cc1cc[nH]n1)NCC12CCCNC1CCC2