smiles
stringlengths 13
37
| canonsmiles
stringlengths 12
39
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 12
31
| scaffold
stringlengths 0
37
| rdkit_WT
float64 146
259
| rdkit_MR
float64 29.7
65.2
| rdkit_LogP
float64 -3.99
5.42
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
| rdkit_NumAtoms
float64 10
35
| rdkit_TPSA
float64 0
158
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC1(CO)CN(C1CO)C(N)=S
|
NCC1(CO)CN(C(N)=S)C1CO
| false
|
CCC1C(C(C)C)CC1(CC)CC
|
C1CNC1
| 205.283
| 52.9384
| -2.1561
| 4
| 4
| 28
| 95.74
|
C=CCC=CC1=NOC2=C1SN=C2
|
C=CCC=Cc1noc2cnsc12
| false
|
CCCCCC1CCC2CCCC12
|
c1nsc2cnoc12
| 192.243
| 53.529
| 2.8736
| 4
| 0
| 21
| 38.92
|
CON1N(O)C2=C(C=C(C)S2)C1=N
|
COn1c(=N)c2cc(C)sc2n1O
| false
|
CCC1C(C)C2CC(C)CC2C1C
|
N=c1[nH][nH]c2sccc12
| 199.235
| 48.0852
| 0.58789
| 6
| 2
| 22
| 63.17
|
C=CC12CC(OS1(=O)=O)(C#C)C2=O
|
C#CC12CC(C=C)(C1=O)S(=O)(=O)O2
| false
|
CCC12CC(C)(C)C(CC)(C1)C2C
|
O=C1C2CC1S(=O)(=O)O2
| 198.199
| 44.1208
| -0.384
| 4
| 0
| 19
| 60.44
|
O=C1CN2C(COS2(=O)=O)C1C#C
|
C#CC1C(=O)CN2C1COS2(=O)=O
| false
|
CCC1C(C)CC2C1CCC2(C)C
|
O=C1CC2COS(=O)(=O)N2C1
| 201.203
| 42.6958
| -1.2359
| 4
| 0
| 20
| 63.68
|
NC1(CNC1)C1=CC2=C(S1)N=CO2
|
NC1(c2cc3ocnc3s2)CNC1
| false
|
CC1(C2CC3CCCC3C2)CCC1
|
c1nc2sc(C3CNC3)cc2o1
| 195.247
| 50.6211
| 0.6465
| 5
| 2
| 22
| 64.08
|
CC(CC#N)=CN1SC(=O)C(N)=N1
|
CC(=Cn1nc(N)c(=O)s1)CC#N
| false
|
CCCC(C)CC1CC(C)C(C)C1
|
O=c1cn[nH]s1
| 196.235
| 50.9634
| 0.66148
| 6
| 1
| 21
| 84.7
|
CC1C(CC2=C1C(=O)SN2)NN=C
|
C=NNC1Cc2[nH]sc(=O)c2C1C
| false
|
CCCC1CC2CCC(C)C2C1C
|
O=c1s[nH]c2c1CCC2
| 197.263
| 53.5314
| 0.6698
| 4
| 2
| 24
| 57.25
|
CC1=CC(=N)N2CS(=O)(=O)CON12
|
Cc1cc(=N)n2n1OCS(=O)(=O)C2
| false
|
CC1CC(C)C2CC(C)(C)CCC12
|
N=c1ccn2n1CS(=O)(=O)CO2
| 203.223
| 43.3805
| -1.15051
| 6
| 1
| 22
| 77.08
|
CC(O)C1NCC1(C=C)S(O)(=O)=O
|
C=CC1(S(=O)(=O)O)CNC1C(C)O
| false
|
CCC1(C(C)(C)C)CCC1C(C)C
|
C1CNC1
| 207.251
| 47.9481
| -0.8484
| 4
| 3
| 26
| 86.63
|
CC1C(C)C(=O)C(C)C2=CSC=C12
|
CC1C(=O)C(C)C(C)c2cscc21
| false
|
CC1C(C)C(C)C2CCCC2C1C
|
O=C1CCc2cscc2C1
| 194.299
| 55.32
| 3.1739
| 2
| 0
| 27
| 17.07
|
C=C1NS(=O)(=O)C(=C1)N1CCN=C1
|
C=C1C=C(N2C=NCC2)S(=O)(=O)N1
| false
|
CC1CC(C2CCCC2)C(C)(C)C1
|
C=C1C=C(N2C=NCC2)S(=O)(=O)N1
| 199.235
| 49.3435
| -0.3816
| 4
| 1
| 22
| 61.77
|
C1C2=C(C=NS2)C2NC3C=NOC123
|
C1=NOC23Cc4sncc4C2NC13
| false
|
C1CC2CC34CCCC3CC4C2C1
|
C1=NOC23Cc4sncc4C2NC13
| 193.231
| 47.7907
| 0.4669
| 5
| 1
| 20
| 46.51
|
CN(O)C=NC1=C(Cl)C=C(C)N1O
|
Cc1cc(Cl)c(N=CN(C)O)n1O
| false
|
CC(C)CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 203.629
| 49.065
| 1.66802
| 4
| 2
| 23
| 60.99
|
C1CC2C1NC1=C2N=C2SN=CN12
|
c1nsc2nc3c(n12)NC1CCC31
| false
|
C1CC2CC3C4CCC4CC3C2C1
|
c1nsc2nc3c(n12)NC1CCC31
| 192.247
| 50.2497
| 1.4623
| 5
| 1
| 21
| 42.22
|
CN1NC(=S)NC2(C)CC2(O)C1=N
|
CN1NC(=S)NC2(C)CC2(O)C1=N
| true
|
CC1CC(C)C(C)C2(C)CC2(C)C1
|
N=C1NNC(=S)NC2CC12
| 200.267
| 52.3309
| -0.81833
| 3
| 4
| 25
| 71.38
|
CCC1=CC(N(C)C(N)=S)=C(N)N1
|
CCc1cc(N(C)C(N)=S)c(N)[nH]1
| false
|
CCC1CC(C)C(C(C)C(C)C)C1
|
c1cc[nH]c1
| 198.295
| 59.7715
| 0.8391
| 2
| 3
| 27
| 71.07
|
CC1C(N1C=O)C1=C(Cl)C=CN1N
|
CC1C(c2c(Cl)ccn2N)N1C=O
| false
|
CCC1C(C)C1C1C(C)CCC1C
|
c1c[nH]c(C2CN2)c1
| 199.641
| 49.6984
| 0.7569
| 3
| 1
| 23
| 51.03
|
CC=CC(C)NN1SN=C(N)C1=O
|
CC=CC(C)Nn1snc(N)c1=O
| false
|
CCCC(C)CC1CCC(C)C1C
|
O=c1cns[nH]1
| 200.267
| 54.4231
| 0.3951
| 6
| 2
| 25
| 72.94
|
CC1C(C)=CCC11NC(=S)NC1=N
|
CC1=CCC2(NC(=S)NC2=N)C1C
| false
|
CC1CC(C)C2(CCC(C)C2C)C1
|
N=C1NC(=S)NC12CC=CC2
| 195.291
| 56.8651
| 1.16627
| 2
| 3
| 26
| 47.91
|
N=C1SNC=C1C1=CC(=O)CCO1
|
N=c1s[nH]cc1C1=CC(=O)CCO1
| false
|
CC1CCCC(C2CCCC2C)C1
|
N=c1s[nH]cc1C1=CC(=O)CCO1
| 196.231
| 48.0774
| 0.88597
| 4
| 2
| 21
| 65.94
|
CC1N(C)CC1(N)C1=NC(=O)NS1
|
CC1N(C)CC1(N)c1nc(=O)[nH]s1
| false
|
CC1CCC(C2(C)CC(C)C2C)C1
|
O=c1nc(C2CNC2)s[nH]1
| 200.267
| 50.6921
| -0.6807
| 5
| 2
| 25
| 75.01
|
CN=C(CO)N1SC=CC1=NC=O
|
CN=C(CO)n1sccc1=NC=O
| false
|
CCCC1CCCC1C(CC)CC
|
N=c1ccs[nH]1
| 199.235
| 49.7788
| -0.5246
| 5
| 1
| 22
| 66.95
|
C=C1NC(=O)CCC2=C(O1)SC=N2
|
C=C1NC(=O)CCc2ncsc2O1
| false
|
CC1CCC2CCCC2CC(C)C1
|
C=C1NC(=O)CCc2ncsc2O1
| 196.231
| 48.3457
| 1.0555
| 4
| 1
| 21
| 51.22
|
CCC1C(CN(N)C(=S)N1C)NC
|
CCC1C(NC)CN(N)C(=S)N1C
| false
|
CCC1CC(C)C(C)C(C)C1CC
|
S=C1NCCCN1
| 202.327
| 58.1811
| -0.241
| 3
| 2
| 31
| 44.53
|
NCC1=CCN=C1NC1=CSC=N1
|
NCC1=CCN=C1Nc1cscn1
| false
|
CCC1CCCC1CC1CCCC1
|
C1=CC(Nc2cscn2)=NC1
| 194.263
| 55.1761
| 0.8522
| 5
| 2
| 23
| 63.3
|
CC12NCS(=O)(=O)C11OCC2C=C1
|
CC12NCS(=O)(=O)C13C=CC2CO3
| false
|
CC1(C)CCC2(C)C3CCC12CC3
|
O=S1(=O)CNC2C3C=CC21OC3
| 201.247
| 46.6405
| -0.3669
| 4
| 1
| 24
| 55.4
|
COC1C2C1(C)S(=O)(=O)CC2(C)C
|
COC1C2C(C)(C)CS(=O)(=O)C12C
| false
|
CCC1C2C(C)(C)CC(C)(C)C12C
|
O=S1(=O)CCC2CC21
| 204.291
| 50.2598
| 0.8445
| 3
| 0
| 29
| 43.37
|
CCCC(C)=C1COC2=C1N=NS2
|
CCCC(C)=C1COc2snnc21
| false
|
CCCC(C)C1CCC2CCCC21
|
C=C1COc2snnc21
| 196.275
| 52.906
| 2.5041
| 4
| 0
| 25
| 35.01
|
CNS(=O)(=O)NC(=C)CNCCO
|
C=C(CNCCO)NS(=O)(=O)NC
| false
|
CCCCCC(C)CC(C)(C)CC
| 209.271
| 50.2107
| -1.8642
| 4
| 4
| 28
| 90.46
|
|
CS(=O)(=O)C1CC(O)CC2CC12O
|
CS(=O)(=O)C1CC(O)CC2CC21O
| false
|
CC1CC2CC2(C)C(C(C)(C)C)C1
|
C1CCC2CC2C1
| 206.263
| 46.9294
| -0.6947
| 4
| 2
| 27
| 74.6
|
CC#CC(=N)N(C)N=C1SC=NS1
|
CC#CC(=N)N(C)N=c1scns1
| false
|
CCCC(C)C(C)CC1CCCC1
|
N=c1scns1
| 212.303
| 54.4937
| 0.95267
| 5
| 1
| 21
| 52.34
|
O=CC1CCCC2=NC(=O)SN2O1
|
O=CC1CCCc2nc(=O)sn2O1
| false
|
CCC1CCCC2CC(C)CC2C1
|
O=c1nc2n(s1)OCCCC2
| 200.219
| 45.744
| -0.3628
| 6
| 0
| 21
| 61.19
|
CCN(C1CC1)C1=NSC(NC)=N1
|
CCN(c1nsc(NC)n1)C1CC1
| false
|
CCC1CCC(C(CC)C2CC2)C1
|
c1nc(NC2CC2)ns1
| 198.295
| 55.4977
| 1.5685
| 5
| 1
| 27
| 41.05
|
CN1C(C=CC(N)=N)=NCS1(=O)=O
|
CN1C(C=CC(=N)N)=NCS1(=O)=O
| false
|
CC(C)CCC1CCC(C)(C)C1C
|
O=S1(=O)CN=CN1
| 202.239
| 50.0389
| -0.89023
| 4
| 2
| 23
| 99.61
|
CCC1C(CC(C)=O)N1S(N)(=O)=O
|
CCC1C(CC(C)=O)N1S(N)(=O)=O
| true
|
CCC1C(CC(C)C)C1C(C)(C)C
|
C1CN1
| 206.267
| 48.1112
| -0.3682
| 3
| 1
| 27
| 80.24
|
CC1(CS(=O)(=O)N(N1)C=C)C1CN1
|
C=CN1NC(C)(C2CN2)CS1(=O)=O
| false
|
CCC1CC(C)(C2CC2)CC1(C)C
|
O=S1(=O)CC(C2CN2)NN1
| 203.267
| 49.1542
| -0.9896
| 4
| 2
| 26
| 71.35
|
CC(=O)S(=O)(=O)C(C)=CNC(N)=O
|
CC(=O)S(=O)(=O)C(C)=CNC(N)=O
| true
|
CC(C)CCC(C)C(C)(C)C(C)C
| 206.223
| 46.0769
| -0.5227
| 4
| 2
| 23
| 106.33
|
|
ON=COC1=CC(=CS1)C(=O)C=C
|
C=CC(=O)c1csc(OC=NO)c1
| false
|
CCCCC1CCC(C(C)CC)C1
|
c1ccsc1
| 197.215
| 49.753
| 1.9131
| 5
| 1
| 20
| 58.89
|
NCCOC1=CN2SC=CC2=C1Cl
|
NCCOc1cn2sccc2c1Cl
| false
|
CCCCC1CC2CCCC2C1C
|
c1cc2ccsn2c1
| 216.693
| 54.8334
| 1.9917
| 4
| 1
| 22
| 39.66
|
CNC1=NN(C=C1Cl)C(C=O)=CC
|
CC=C(C=O)n1cc(Cl)c(NC)n1
| false
|
CCC1CC(C(CC)CC)CC1C
|
c1cn[nH]c1
| 199.641
| 52.7947
| 1.6379
| 4
| 1
| 23
| 46.92
|
CCC1CNN=CC=CS(=O)(=O)C1
|
CCC1CNN=CC=CS(=O)(=O)C1
| true
|
CCC1CCCCCCC(C)(C)C1
|
O=S1(=O)C=CC=NNCCC1
| 202.279
| 53.2025
| 0.5301
| 4
| 1
| 27
| 58.53
|
CC(O)C1=C(N)C=C(Cl)C(Cl)=C1Cl
|
CC(O)c1c(N)cc(Cl)c(Cl)c1Cl
| false
|
CC(C)C1C(C)CC(C)C(C)C1C
|
c1ccccc1
| 240.517
| 56.5182
| 3.2823
| 2
| 2
| 21
| 46.25
|
S=C1NCC23C(CN12)CC1CC3O1
|
S=C1NCC23C(CC4CC2O4)CN13
| false
|
CC1CCC23C4CC(C4)CC2CC13
|
S=C1NCC23C(CC4CC2O4)CN13
| 196.275
| 51.4227
| 0.1063
| 2
| 1
| 25
| 24.5
|
CCS(=O)(=O)N(NC)C1=NN=CC1
|
CCS(=O)(=O)N(NC)C1=NN=CC1
| true
|
CCC(C1CCCC1)C(C)(C)CC
|
C1=NN=CC1
| 204.255
| 50.9035
| -0.4395
| 5
| 1
| 25
| 74.13
|
COC(C)CC(C)OC1=CSC=N1
|
COC(C)CC(C)Oc1cscn1
| false
|
CCC(C)CC(C)CC1CCCC1
|
c1cscn1
| 201.291
| 53.292
| 2.3354
| 4
| 0
| 28
| 31.35
|
CCC1=CC2NC2(C)C1S(N)(=O)=O
|
CCC1=CC2NC2(C)C1S(N)(=O)=O
| true
|
CCC1CC2CC2(C)C1C(C)(C)C
|
C1=CC2NC2C1
| 202.279
| 50.5979
| -0.276
| 3
| 2
| 27
| 82.1
|
NC1=C(O)C(CC(O)C=C)=C(N)S1
|
C=CC(O)Cc1c(N)sc(N)c1O
| false
|
CCC(C)CC1C(C)CC(C)C1C
|
c1ccsc1
| 200.263
| 54.7164
| 0.7075
| 5
| 4
| 25
| 92.5
|
CCC1CC(C=C)C2=CSC(O)=C12
|
C=CC1CC(CC)c2c1csc2O
| false
|
CCC1CC(CC)C2C(C)CCC12
|
c1scc2c1CCC2
| 194.299
| 56.5708
| 3.6206
| 2
| 1
| 27
| 20.23
|
CC1=NN(CS(=O)(=O)C=C)C(=N)S1
|
C=CS(=O)(=O)Cn1nc(C)sc1=N
| false
|
CCC(C)(C)CC1CC(C)CC1C
|
N=c1[nH]ncs1
| 219.291
| 49.8125
| 0.24829
| 6
| 1
| 22
| 75.81
|
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