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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=NN1C2=C(Cl)C(Cl)=C1COC2
|
CC=Nn1c2c(Cl)c(Cl)c1COC2
| false
|
CCCC1C2CCCC1C(C)C2C
|
c1cc2[nH]c1COC2
| 219.071
| 52.509
| 2.6789
| 3
| 0
| 21
| 26.52
|
CC1(C)CN1CC1COS(=O)(=O)C1
|
CC1(C)CN1CC1COS(=O)(=O)C1
| true
|
CC1(C)CCC(CC2CC2(C)C)C1
|
O=S1(=O)CC(CN2CC2)CO1
| 205.279
| 48.8808
| 0.0568
| 4
| 0
| 28
| 46.38
|
NN1C2=NS(=O)(=O)C=C2C=CC1=C
|
C=C1C=CC2=CS(=O)(=O)N=C2N1N
| false
|
CC1CCC2CC(C)(C)CC2C1C
|
C=C1C=CC2=CS(=O)(=O)N=C2N1
| 197.219
| 48.7442
| -0.1286
| 4
| 1
| 20
| 75.76
|
CC1=NC(=N)C=C(CC#C)S1(=O)=O
|
C#CCC1=CC(=N)N=C(C)S1(=O)=O
| false
|
CCCC1CC(C)CC(C)C1(C)C
|
N=C1C=CS(=O)(=O)C=N1
| 196.231
| 51.2885
| 0.71767
| 3
| 1
| 21
| 70.35
|
OCC1NCC2=C1SC(=O)N2N=C
|
C=Nn1c2c(sc1=O)C(CO)NC2
| false
|
CCC1CCC2C(CC)C(C)CC12
|
O=c1[nH]c2c(s1)CNC2
| 199.235
| 50.1925
| -0.4899
| 6
| 2
| 22
| 66.62
|
CCC(=C)C1=C2ONC=NC2=CS1
|
C=C(CC)c1scc2c1ONC=N2
| false
|
CCC(C)C1CCC2CCCCC21
|
C1=Nc2cscc2ON1
| 194.259
| 55.5597
| 2.7281
| 4
| 1
| 23
| 33.62
|
C#CC1=CSC(=C1)C1=NOCCO1
|
C#Cc1csc(C2=NOCCO2)c1
| false
|
CCC1CCC(C2CCCCC2)C1
|
c1csc(C2=NOCCO2)c1
| 193.227
| 50.695
| 1.4378
| 4
| 0
| 20
| 30.82
|
CC1C2(CS(=O)(=O)C2)C=CC1(C)C
|
CC1C(C)(C)C=CC12CS(=O)(=O)C2
| false
|
CC1C(C)(C)CCC12CC(C)(C)C2
|
O=S1(=O)CC2(C=CCC2)C1
| 200.303
| 53.1718
| 1.6333
| 2
| 0
| 29
| 34.14
|
CC(=CN(O)C(N)=S)C(C)(C)CO
|
CC(=CN(O)C(N)=S)C(C)(C)CO
| true
|
CCC(C)(C)C(C)CC(C)C(C)C
| 204.295
| 55.0347
| 0.8435
| 3
| 3
| 29
| 69.72
|
|
CN1C=C(Cl)C(CC=CC(C)=O)=N1
|
CC(=O)C=CCc1nn(C)cc1Cl
| false
|
CC(C)CCCC1CC(C)CC1C
|
c1cn[nH]c1
| 198.653
| 51.743
| 1.7612
| 3
| 0
| 24
| 34.89
|
CCCC(OC1=CSN=C1)C(C)C
|
CCCC(Oc1cnsc1)C(C)C
| false
|
CCCC(CC1CCCC1)C(C)C
|
c1cnsc1
| 199.319
| 56.276
| 3.3466
| 3
| 0
| 30
| 22.12
|
CC1(N)CC=CCCC2=C1C=CS2
|
CC1(N)CC=CCCc2sccc21
| false
|
CC1(C)CCCCCC2CCCC21
|
C1=CCCc2sccc2CC1
| 193.315
| 57.9364
| 2.8145
| 2
| 1
| 28
| 26.02
|
CC1CCC=NNCCCS1(=O)=O
|
CC1CCC=NNCCCS1(=O)=O
| true
|
CC1CCCCCCCCC1(C)C
|
O=S1(=O)CCCC=NNCCC1
| 204.295
| 53.5945
| 0.549
| 4
| 1
| 29
| 58.53
|
CS(=O)(=O)C(=C)C=C1COCC=C1
|
C=C(C=C1C=CCOC1)S(C)(=O)=O
| false
|
CC(CC1CCCCC1)C(C)(C)C
|
C=C1C=CCOC1
| 200.259
| 52.0258
| 1.0575
| 3
| 0
| 25
| 43.37
|
CNC1=C(SC2=C1OC(N)=N2)C#N
|
CNc1c(C#N)sc2nc(N)oc12
| false
|
CCC1CC2CC(C)CC2C1CC
|
c1nc2sccc2o1
| 194.219
| 50.5601
| 1.38488
| 6
| 2
| 19
| 87.87
|
NC(N)=C1CN=C(NS1(=O)=O)C=C
|
C=CC1=NCC(=C(N)N)S(=O)(=O)N1
| false
|
CCC1CCC(C(C)C)C(C)(C)C1
|
C=C1CN=CNS1(=O)=O
| 202.239
| 49.9553
| -1.4096
| 5
| 3
| 23
| 110.57
|
OC1C2CC2C(=CC1=O)S(O)(=O)=O
|
O=C1C=C(S(=O)(=O)O)C2CC2C1O
| false
|
CC1CC(C(C)(C)C)C2CC2C1C
|
O=C1C=CC2CC2C1
| 204.203
| 42.2424
| -0.6622
| 4
| 2
| 21
| 91.67
|
CC1=CC2=C(C1)C(N)C1=C2SN=N1
|
CC1=CC2=C(C1)C(N)c1nnsc12
| false
|
CC1CC2C(C)C3CCCC3C2C1
|
C1=CC2=C(C1)Cc1nnsc12
| 191.259
| 52.1314
| 1.6551
| 4
| 1
| 22
| 51.8
|
CCC1CN=C(N1)C1=NC(C)=CS1
|
CCC1CN=C(c2nc(C)cs2)N1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
c1csc(C2=NCCN2)n1
| 195.291
| 55.4697
| 1.57992
| 4
| 1
| 26
| 37.28
|
CC1=C(C=CS1)N1C2CCCCC12
|
Cc1sccc1N1C2CCCCC21
| false
|
CC1CCCC1C1C2CCCCC21
|
c1cc(N2C3CCCCC32)cs1
| 193.315
| 57.579
| 3.18772
| 2
| 0
| 28
| 3.01
|
CNC1=CC(C=C(C)C)=C(S1)C#C
|
C#Cc1sc(NC)cc1C=C(C)C
| false
|
CCC1CC(CC)C(CC(C)C)C1
|
c1ccsc1
| 191.299
| 61.1257
| 3.1943
| 2
| 1
| 26
| 12.03
|
NN=C1CCCC(=CN1)S(N)(=O)=O
|
NN=C1CCCC(S(N)(=O)=O)=CN1
| false
|
CCC1CCCC(C(C)(C)C)CC1
|
N=C1CCCC=CN1
| 204.255
| 49.7993
| -0.838
| 4
| 3
| 25
| 110.57
|
CC12CCOCOC1CNS2(=O)=O
|
CC12CCOCOC1CNS2(=O)=O
| true
|
CC1(C)CCC2CCCCCC21C
|
O=S1(=O)NCC2OCOCCC21
| 207.251
| 45.6365
| -0.5589
| 4
| 1
| 26
| 64.63
|
CC=C1CCCNN(C=N)S1(=O)=O
|
CC=C1CCCNN(C=N)S1(=O)=O
| true
|
CCC1CCCCC(CC)C1(C)C
|
C=C1CCCNNS1(=O)=O
| 203.267
| 50.5362
| 0.42747
| 4
| 2
| 26
| 73.26
|
CN1C(=S)NN=CCC11CC1(C)O
|
CN1C(=S)NN=CCC12CC2(C)O
| false
|
CC1CCCCC2(CC2(C)C)C1C
|
S=C1NN=CCC2(CC2)N1
| 199.279
| 54.5775
| 0.0757
| 3
| 2
| 26
| 47.86
|
CN1C(=N)C2(CO)CCON2C1=S
|
CN1C(=N)C2(CO)CCON2C1=S
| true
|
CCC12CCCC1C(C)C(C)C2C
|
N=C1NC(=S)N2OCCC12
| 201.251
| 50.3125
| -0.43763
| 4
| 2
| 24
| 59.79
|
CC(=N)N1CC2=CC=C(O)C(Cl)=C12
|
CC(=N)N1Cc2ccc(O)c(Cl)c21
| false
|
CC(C)C1CC2CCC(C)C(C)C21
|
c1ccc2c(c1)CN2
| 196.637
| 52.7005
| 2.36277
| 2
| 2
| 22
| 47.32
|
CC(C=O)N1C(C)CN=CNC1=S
|
CC(C=O)N1C(=S)NC=NCC1C
| false
|
CCC(C)C1C(C)CCCCC1C
|
S=C1NC=NCCN1
| 199.279
| 55.9197
| 0.1807
| 3
| 1
| 26
| 44.7
|
CNCC1=C2OC(=C)CN2C=C1Cl
|
C=C1Cn2cc(Cl)c(CNC)c2O1
| false
|
CCCC1C(C)CC2CC(C)CC21
|
C=C1Cn2cccc2O1
| 198.653
| 51.9737
| 1.767
| 3
| 1
| 24
| 26.19
|
O=C1NOC(=O)C1=CC1=CN=CS1
|
O=C1NOC(=O)C1=Cc1cncs1
| false
|
CC1CCC(C)C1CC1CCCC1
|
O=C1NOC(=O)C1=Cc1cncs1
| 196.187
| 44.3257
| 0.1145
| 5
| 1
| 17
| 68.29
|
CC1NC2(C)C3CN(C3)C2S1(=O)=O
|
CC1NC2(C)C3CN(C3)C2S1(=O)=O
| true
|
CC1CC2(C)C3CC(C3)C2C1(C)C
|
O=S1(=O)CNC2C3CN(C3)C21
| 202.279
| 48.7735
| -0.6194
| 4
| 1
| 27
| 49.41
|
N=C1NNC23CNS(=O)(=O)CC2C13
|
N=C1NNC23CNS(=O)(=O)CC2C13
| true
|
CC1CCC23CCC(C)(C)CC2C13
|
N=C1NNC23CNS(=O)(=O)CC2C13
| 202.239
| 45.4986
| -2.01073
| 4
| 4
| 23
| 94.08
|
CC12CNC1C(=O)C1=C(N)SC=C21
|
CC12CNC1C(=O)c1c2csc1N
| false
|
CC1CCC2C1C(C)C1CCC12C
|
O=C1c2cscc2C2CNC12
| 194.259
| 52.2046
| 0.7561
| 4
| 2
| 23
| 55.12
|
CC#CC(C)(NC(=S)N(C)N)C#C
|
C#CC(C)(C#CC)NC(=S)N(C)N
| false
|
CCCC(C)(CC)CC(C)C(C)C
| 195.291
| 58.3721
| 0.0816
| 2
| 2
| 26
| 41.29
|
|
CCOC1=NSC(N=CNC)=C1N
|
CCOc1nsc(N=CNC)c1N
| false
|
CCCCC1CCC(CCC)C1C
|
c1cnsc1
| 200.267
| 54.9071
| 1.0032
| 5
| 2
| 25
| 72.53
|
NC(=S)NCC=CCC(O)C1CN1
|
NC(=S)NCC=CCC(O)C1CN1
| true
|
CC(C)CCCCCC(C)C1CC1
|
C1CN1
| 201.295
| 56.3426
| -0.9014
| 3
| 4
| 28
| 80.22
|
CC(=CCC(N)CN)C1=CC=CS1
|
CC(=CCC(N)CN)c1cccs1
| false
|
CCC(C)CCC(C)C1CCCC1
|
c1ccsc1
| 196.319
| 59.6168
| 1.8275
| 3
| 2
| 29
| 52.04
|
NCC(C=C)=C(C=C)C1=NSN=C1
|
C=CC(CN)=C(C=C)c1cnsn1
| false
|
CCC(CC)C(CC)C1CCCC1
|
c1cnsn1
| 193.275
| 56.2774
| 1.6224
| 4
| 1
| 24
| 51.8
|
O=C1CCC=CN2SC=NC2=NO1
|
O=C1CCC=CN2SC=NC2=NO1
| true
|
CC1CCCCC2CCCC2CC1
|
O=C1CCC=CN2SC=NC2=NO1
| 197.219
| 49.823
| 1.1002
| 6
| 0
| 20
| 54.26
|
CS(=O)(=O)C1OCON=C1C1CC1
|
CS(=O)(=O)C1OCON=C1C1CC1
| true
|
CC(C)(C)C1CCCCC1C1CC1
|
C1OCC(C2CC2)=NO1
| 205.235
| 45.8278
| 0.1274
| 5
| 0
| 24
| 64.96
|
CS(=O)(=O)NC=CC1OCC1CN
|
CS(=O)(=O)NC=CC1OCC1CN
| true
|
CCC1CCC1CCCC(C)(C)C
|
C1COC1
| 206.267
| 49.4039
| -0.977
| 4
| 2
| 27
| 81.42
|
CC(NS(=O)(=O)NOC(C)=O)C#C
|
C#CC(C)NS(=O)(=O)NOC(C)=O
| false
|
CCC(C)CC(C)(C)CCC(C)C
| 206.223
| 45.2522
| -1.0898
| 4
| 2
| 23
| 84.5
|
|
CC(=C)C(C)=CN(CC#N)C(N)=S
|
C=C(C)C(C)=CN(CC#N)C(N)=S
| false
|
CCCC(CC(C)C(C)C)C(C)C
| 195.291
| 57.6754
| 1.53548
| 2
| 1
| 26
| 53.05
|
|
NC1=C(Cl)C(=O)N(S1)C1CCC1=O
|
Nc1sn(C2CCC2=O)c(=O)c1Cl
| false
|
CC1CC(C2CCC2C)C(C)C1C
|
O=C1CCC1n1sccc1=O
| 218.665
| 51.2794
| 1.0494
| 5
| 1
| 20
| 65.09
|
CC(=C)C12CC1NC(=S)N2C(N)=O
|
C=C(C)C12CC1NC(=S)N2C(N)=O
| false
|
CC(C)C1C(C)CC2CC21C(C)C
|
S=C1NC2CC2N1
| 197.263
| 53.1061
| 0.3424
| 2
| 2
| 24
| 58.36
|
CC(O)S(=O)(=O)C(C)NCCC=O
|
CC(O)S(=O)(=O)C(C)NCCC=O
| true
|
CCCCCC(C)C(C)(C)C(C)C
| 209.267
| 48.7463
| -0.7359
| 5
| 2
| 28
| 83.47
|
|
NC1=C(Cl)C(=NN1C=O)C1CCO1
|
Nc1c(Cl)c(C2CCO2)nn1C=O
| false
|
CCC1CC(C2CCC2)C(C)C1C
|
c1cc(C2CCO2)n[nH]1
| 201.613
| 47.1079
| 0.6184
| 5
| 1
| 21
| 70.14
|
OC(C#N)C1C=CS(=O)(=O)C1C=O
|
N#CC(O)C1C=CS(=O)(=O)C1C=O
| false
|
CCC(C)C1CCC(C)(C)C1CC
|
O=S1(=O)C=CCC1
| 201.203
| 43.0216
| -1.00332
| 5
| 1
| 20
| 95.23
|
CC(C1CC1)N1SC(=O)N=C1C#C
|
C#Cc1nc(=O)sn1C(C)C1CC1
| false
|
CCC1CC(C)CC1C(C)C1CC1
|
O=c1ncn(CC2CC2)s1
| 194.259
| 51.744
| 1.2571
| 4
| 0
| 23
| 34.89
|
CC1C(N)C1N1OCCN(C)C1=S
|
CC1C(N)C1N1OCCN(C)C1=S
| true
|
CC1CCCC(C2C(C)C2C)C1C
|
S=C1NCCON1C1CC1
| 201.295
| 53.9464
| -0.2041
| 3
| 1
| 28
| 41.73
|
CCC(=C)C1=CN(OC1)C(=S)NO
|
C=C(CC)C1=CN(C(=S)NO)OC1
| false
|
CCC(C)C1CCC(C(C)CC)C1
|
C1=CNOC1
| 200.263
| 52.8252
| 1.3474
| 3
| 2
| 25
| 44.73
|
O=CC1=NN2CC2C2=C(N1)SC=C2
|
O=CC1=NN2CC2c2ccsc2N1
| false
|
CCC1CC2CCCC2C2CC2C1
|
C1=NN2CC2c2ccsc2N1
| 193.231
| 50.8877
| 1.0427
| 5
| 1
| 20
| 44.47
|
CN1C=C(C=N1)C1=C(O)C=C(O)S1
|
Cn1cc(-c2sc(O)cc2O)cn1
| false
|
CC1CCC(C2CC(C)CC2C)C1
|
c1csc(-c2cn[nH]c2)c1
| 196.231
| 49.8506
| 1.5598
| 5
| 2
| 21
| 58.28
|
CC1=C(O)C(Cl)=CC2=CC(Cl)=CN12
|
Cc1c(O)c(Cl)cc2cc(Cl)cn12
| false
|
CC1CC2CC(C)C(C)C(C)C2C1
|
c1ccn2cccc2c1
| 216.067
| 53.8188
| 3.26012
| 2
| 1
| 20
| 24.64
|
CCC1=CSN=C1NC(=N)C(C)C
|
CCc1csnc1NC(=N)C(C)C
| false
|
CCC1CCCC1CC(C)C(C)C
|
c1cnsc1
| 197.307
| 57.6794
| 2.75067
| 3
| 2
| 28
| 48.77
|
CC1CN2C3CS(=O)(=O)C2C3N1C
|
CC1CN2C3CS(=O)(=O)C2C3N1C
| true
|
CC1CC2C3CC(C)(C)C2C3C1C
|
O=S1(=O)CC2C3NCCN2C31
| 202.279
| 49.0818
| -0.8724
| 4
| 0
| 27
| 40.62
|
CNN(C=C(CN)C#C)S(C)(=O)=O
|
C#CC(=CN(NC)S(C)(=O)=O)CN
| false
|
CCC(CC)CC(CC)C(C)(C)C
| 203.267
| 51.7129
| -1.1418
| 4
| 2
| 26
| 75.43
|
|
CN1C(=N)C(=C)CC2CN2S1(=O)=O
|
C=C1CC2CN2S(=O)(=O)N(C)C1=N
| false
|
CC1CC2CC2C(C)(C)C(C)C1C
|
C=C1CC2CN2S(=O)(=O)NC1=N
| 201.251
| 48.6605
| -0.21563
| 3
| 1
| 24
| 64.24
|
CNC1=C(CN)C2=C(S1)C(N)=NS2
|
CNc1sc2c(N)nsc2c1CN
| false
|
CCC1CC2C(C)CCC2C1CC
|
c1cc2sncc2s1
| 214.319
| 59.3475
| 1.4404
| 6
| 3
| 23
| 76.96
|
CCC1=C(N)C(Cl)=CN=C1N1CC1
|
CCc1c(N2CC2)ncc(Cl)c1N
| false
|
CCC1C(C)C(C)CCC1C1CC1
|
c1ccc(N2CC2)nc1
| 197.669
| 55.2504
| 1.6996
| 3
| 1
| 25
| 41.92
|
C(OC1C=CC2=C1N=CS2)C1CC1
|
C1=CC(OCC2CC2)c2ncsc21
| false
|
C1CC2CCC(CCC3CC3)C2C1
|
C1=CC(OCC2CC2)c2ncsc21
| 193.271
| 52.565
| 2.6376
| 3
| 0
| 24
| 22.12
|
C=CC12CN(C1)C1=C(C=CS1)C2=O
|
C=CC12CN(C1)c1sccc1C2=O
| false
|
CCC12CC(C1)C1CCCC1C2C
|
O=C1c2ccsc2N2CC1C2
| 191.255
| 53.4925
| 1.9368
| 3
| 0
| 22
| 20.31
|
CCC1C2C1N(N=C)C(=S)N2NC
|
C=NN1C(=S)N(NC)C2C(CC)C21
| false
|
CCC1C(C)C(CC)C2C(CC)C12
|
S=C1NC2CC2N1
| 198.295
| 56.2417
| 0.4159
| 3
| 1
| 27
| 30.87
|
CC1CC(C)C(CO)NS(=O)(=O)O1
|
CC1CC(C)C(CO)NS(=O)(=O)O1
| true
|
CCC1CC(C)(C)CC(C)CC1C
|
O=S1(=O)NCCCCO1
| 209.267
| 47.2573
| -0.3734
| 4
| 2
| 28
| 75.63
|
CC=C(C=NN(C)C=O)S(C)(=O)=O
|
CC=C(C=NN(C)C=O)S(C)(=O)=O
| true
|
CCC(C)CCC(CC)C(C)(C)C
| 204.251
| 50.9198
| 0.0088
| 4
| 0
| 25
| 66.81
|
|
CCC(NS(=O)(=O)C1CC1)C(N)=N
|
CCC(NS(=O)(=O)C1CC1)C(=N)N
| false
|
CCC(CC(C)(C)C1CC1)C(C)C
|
C1CC1
| 205.283
| 51.0706
| -0.21723
| 3
| 3
| 28
| 96.04
|
OS(=O)(=O)CC(CC#N)C(=C)C#C
|
C#CC(=C)C(CC#N)CS(=O)(=O)O
| false
|
CCCC(CC(C)(C)C)C(C)CC
| 199.231
| 48.1086
| 0.59348
| 3
| 1
| 22
| 78.16
|
|
OS(=O)(=O)C1C2CC3CC(OC13)O2
|
O=S(=O)(O)C1C2CC3CC(O2)OC31
| false
|
CC(C)(C)C1C2CC3CC(C2)C1C3
|
C1C2CC3OC(CC13)O2
| 206.219
| 41.5946
| -0.2235
| 4
| 1
| 23
| 72.83
|
NC1CNC(C1=CC=C)S(O)(=O)=O
|
C=CC=C1C(N)CNC1S(=O)(=O)O
| false
|
CCCC1C(C)CCC1C(C)(C)C
|
C=C1CCNC1
| 204.251
| 49.5947
| -0.7568
| 4
| 3
| 25
| 92.42
|
NN=CC1(CCO1)C1=COC(=O)S1
|
NN=CC1(c2coc(=O)s2)CCO1
| false
|
CCCC1(C2CCC(C)C2)CCC1
|
O=c1occ(C2CCO2)s1
| 200.219
| 47.7814
| 0.2614
| 6
| 1
| 21
| 77.82
|
CN1C=C2OCCC(C)=C2NC1=S
|
CC1=C2NC(=S)N(C)C=C2OCC1
| false
|
CC1CC2CCCC(C)C2CC1C
|
S=C1NC=C2OCCC=C2N1
| 196.275
| 54.8487
| 1.342
| 2
| 1
| 25
| 24.5
|
CCCN1C(O)=C(Cl)C2=C1SN=C2
|
CCCn1c(O)c(Cl)c2cnsc21
| false
|
CCCC1C(C)C(C)C2CCCC12
|
c1cc2cnsc2[nH]1
| 216.693
| 54.5758
| 2.8668
| 4
| 1
| 22
| 38.05
|
O=CNC=CC1=NNS(=O)(=O)CC1
|
O=CNC=CC1=NNS(=O)(=O)CC1
| true
|
CCCCCC1CCC(C)(C)CC1
|
O=S1(=O)CCC=NN1
| 203.223
| 47.3142
| -1.0748
| 4
| 2
| 22
| 87.63
|
C1CN1NC1=NC2=C(CC1)SN=C2
|
c1nsc2c1N=C(NN1CC1)CC2
| false
|
C1CC2CCC(CC3CC3)CC2C1
|
c1nsc2c1N=C(NN1CC1)CC2
| 194.263
| 52.2387
| 0.9395
| 5
| 1
| 23
| 40.29
|
NC1=CC(N)=C(S1)C1CC1CC=C
|
C=CCC1CC1c1sc(N)cc1N
| false
|
CCCC1CC1C1CC(C)CC1C
|
c1csc(C2CC2)c1
| 194.303
| 58.8058
| 2.5921
| 3
| 2
| 27
| 52.04
|
CC1=CN=C(N)N1C1=CNC(=O)S1
|
Cc1cnc(N)n1-c1c[nH]c(=O)s1
| false
|
CC1CCC(C2C(C)CCC2C)C1
|
O=c1[nH]cc(-n2ccnc2)s1
| 196.235
| 51.2111
| 0.51272
| 5
| 2
| 21
| 76.7
|
CNN1C2(CC(C2)S1(=O)=O)C(O)=O
|
CNN1C2(C(=O)O)CC(C2)S1(=O)=O
| false
|
CCC1C(C)(C)C2CC1(C(C)C)C2
|
O=S1(=O)NC2CC1C2
| 206.223
| 43.2073
| -1.248
| 4
| 2
| 23
| 86.71
|
CCN(C)C(C)C(=C)C1=CN=NS1
|
C=C(c1cnns1)C(C)N(C)CC
| false
|
CCC(C)C(C)C(C)C1CCCC1
|
c1csnn1
| 197.307
| 56.709
| 1.8915
| 4
| 0
| 28
| 29.02
|
CCC12CN1C(=S)N(N)CC1OC21
|
CCC12CN1C(=S)N(N)CC1OC12
| false
|
CCC12CC1C(C)C(C)CC1CC12
|
S=C1NCC2OC2C2CN12
| 199.279
| 51.8804
| -0.3076
| 3
| 1
| 26
| 44.8
|
CCC1CC=NN(C)S(=O)(=O)NN1
|
CCC1CC=NN(C)S(=O)(=O)NN1
| true
|
CCC1CCCC(C)C(C)(C)CC1
|
O=S1(=O)NN=CCCNN1
| 206.271
| 50.1422
| -0.5747
| 4
| 2
| 27
| 73.8
|
CC1C2N(NCC12ON=C)C(N)=S
|
C=NOC12CNN(C(N)=S)C1C2C
| false
|
CCCC12CCC(C(C)C)C1C2C
|
C1NNC2CC12
| 200.267
| 52.9441
| -0.5605
| 4
| 2
| 25
| 62.88
|
CCCC1=C2N(N)C(=O)NC2=NS1
|
CCCc1snc2[nH]c(=O)n(N)c12
| false
|
CCCC1CCC2CC(C)C(C)C12
|
O=c1[nH]c2csnc2[nH]1
| 198.251
| 52.3761
| 0.4524
| 5
| 2
| 23
| 76.7
|
CC1=C(C=C)N2OC(=O)C(Cl)=C2C1
|
C=CC1=C(C)Cc2c(Cl)c(=O)on21
| false
|
CCC1C(C)CC2C(C)C(C)CC12
|
O=c1cc2n(o1)C=CC2
| 197.621
| 50.769
| 2.0678
| 3
| 0
| 21
| 35.14
|
CC1(O)C2C3CC3C1S(=O)(=O)N2N
|
CC1(O)C2C3CC3C1S(=O)(=O)N2N
| true
|
CC1C2C3CC3C(C1(C)C)C2(C)C
|
O=S1(=O)NC2CC1C1CC21
| 204.251
| 44.743
| -1.3566
| 4
| 2
| 25
| 83.63
|
CC12CC(C1NC=N)C1=C2N=CS1
|
CC12CC(c3scnc31)C2NC=N
| false
|
CCCC1C2CC1(C)C1CCCC21
|
c1nc2c(s1)C1CC2C1
| 193.275
| 52.5314
| 1.46697
| 3
| 2
| 24
| 48.77
|
CCC=C(N1SC=NC1=N)C(C)=O
|
CCC=C(C(C)=O)n1scnc1=N
| false
|
CCCC(C(C)C)C1CCCC1C
|
N=c1ncs[nH]1
| 197.263
| 51.2037
| 1.26397
| 5
| 1
| 24
| 58.74
|
CNNS(=O)(=O)N(O)CCC=CC
|
CC=CCCN(O)S(=O)(=O)NNC
| false
|
CCCCCC(C)C(C)(C)CCC
| 209.271
| 49.0387
| -0.3874
| 4
| 3
| 28
| 81.67
|
|
COC12CC=CC1=CC1=C2N=NS1
|
COC12CC=CC1=Cc1snnc12
| false
|
CCC12CCCC1CC1CCCC12
|
C1=CC2=Cc3snnc3C2C1
| 192.243
| 50.33
| 1.7367
| 4
| 0
| 21
| 35.01
|
CNCC(=C)C(C)CC1=CSC=N1
|
C=C(CNC)C(C)Cc1cscn1
| false
|
CCCC(C)C(C)CC1CCCC1
|
c1cscn1
| 196.319
| 58.0487
| 2.0973
| 3
| 1
| 29
| 24.92
|
COS(=O)(=O)NC1=NC2CC2C1C
|
COS(=O)(=O)NC1=NC2CC2C1C
| true
|
CCC(C)(C)CC1CC2CC2C1C
|
C1=NC2CC2C1
| 204.251
| 47.5585
| -0.0961
| 4
| 1
| 25
| 67.76
|
CC1(CS(=O)(=O)C=C)NN=CC1=C
|
C=CS(=O)(=O)CC1(C)NN=CC1=C
| false
|
CCC(C)(C)CC1(C)CCCC1C
|
C=C1C=NNC1
| 200.263
| 53.1565
| 0.4486
| 4
| 1
| 25
| 58.53
|
CC1OC(C1(C)C(N)=N)S(N)(=O)=O
|
CC1OC(S(N)(=O)=O)C1(C)C(=N)N
| false
|
CC(C)C1(C)C(C)CC1C(C)(C)C
|
C1COC1
| 207.255
| 47.4633
| -1.03803
| 4
| 3
| 26
| 119.26
|
NC(=S)N1C=C(CC(=C)C1=O)C#N
|
C=C1CC(C#N)=CN(C(N)=S)C1=O
| false
|
CCC1CC(C)C(C)C(C(C)C)C1
|
C=C1CC=CNC1=O
| 193.231
| 51.0844
| 0.42598
| 3
| 1
| 20
| 70.12
|
CC1=CC=C(S1)C1CNN=COC1
|
Cc1ccc(C2CNN=COC2)s1
| false
|
CC1CCC(C2CCCCCC2)C1
|
C1=NNCC(c2cccs2)CO1
| 196.275
| 54.2437
| 1.70322
| 4
| 1
| 25
| 33.62
|
CS(=O)(=O)C1NC1C1=NNOC1=O
|
CS(=O)(=O)C1NC1c1n[nH]oc1=O
| false
|
CC1CCCC1C1CC1C(C)(C)C
|
O=c1o[nH]nc1C1CN1
| 205.195
| 41.6322
| -1.6221
| 6
| 2
| 20
| 114.97
|
NC1CC(CO)N2C(O)=CC(Cl)=C12
|
NC1CC(CO)n2c(O)cc(Cl)c21
| false
|
CCC1CC(C)C2C(C)CC(C)C12
|
c1cc2n(c1)CCC2
| 202.641
| 48.775
| 0.784
| 4
| 3
| 24
| 71.41
|
CCC1=C(SC=C1)C(=N)N(C)C=O
|
CCc1ccsc1C(=N)N(C)C=O
| false
|
CCC(C)C(C)C1CCCC1CC
|
c1ccsc1
| 196.275
| 54.3527
| 1.72407
| 3
| 1
| 25
| 44.16
|
COC1=COCC(C1)NS(C)(=O)=O
|
COC1=COCC(NS(C)(=O)=O)C1
| false
|
CCC1CCCC(CC(C)(C)C)C1
|
C1=COCCC1
| 207.251
| 47.4285
| -0.1877
| 4
| 1
| 26
| 64.63
|
CNC(=S)N1CC2OCC=C2C1=O
|
CNC(=S)N1CC2OCC=C2C1=O
| true
|
CCC(C)C1CC2CCCC2C1C
|
O=C1NCC2OCC=C12
| 198.247
| 51.1937
| -0.3419
| 3
| 1
| 23
| 41.57
|
C=C1CC2NC=NOC(C1)S2(=O)=O
|
C=C1CC2NC=NOC(C1)S2(=O)=O
| true
|
CC1CC2CCCCC(C1)C2(C)C
|
C=C1CC2NC=NOC(C1)S2(=O)=O
| 202.235
| 47.5825
| -0.0335
| 5
| 1
| 23
| 67.76
|
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