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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NN(N)C2=C1CCOS2(=O)=O
|
Cc1nn(N)c2c1CCOS2(=O)=O
| false
|
CC1CC(C)C2C1CCCC2(C)C
|
O=S1(=O)OCCc2cn[nH]c21
| 203.223
| 43.9562
| -0.83328
| 6
| 1
| 22
| 87.21
|
CC1=C(C)C(NC(=S)N1N)=CCO
|
CC1=C(C)N(N)C(=S)NC1=CCO
| false
|
CCCC1CC(C)C(C)C(C)C1C
|
C=C1C=CNC(=S)N1
| 199.279
| 55.3029
| 0.2203
| 3
| 3
| 26
| 61.52
|
CC(O)C(C)C=CS(=O)(=O)C(C)=C
|
C=C(C)S(=O)(=O)C=CC(C)C(C)O
| false
|
CC(C)C(C)CCC(C)(C)C(C)C
| 204.291
| 53.7186
| 1.4654
| 3
| 1
| 29
| 54.37
|
|
CNC1=C(C)C(CC#C)=C(CN)S1
|
C#CCc1c(CN)sc(NC)c1C
| false
|
CCCC1C(CC)CC(CC)C1C
|
c1ccsc1
| 194.303
| 59.0311
| 1.73262
| 3
| 2
| 27
| 38.05
|
CC1=C(Cl)C(NCC#CC=O)=CN1
|
Cc1[nH]cc(NCC#CC=O)c1Cl
| false
|
CCCCCCC1CCC(C)C1C
|
c1cc[nH]c1
| 196.637
| 52.8694
| 1.59072
| 2
| 2
| 22
| 44.89
|
NC(=S)NC1C2CCCCC=CC12
|
NC(=S)NC1C2C=CCCCCC21
| false
|
CC(C)CC1C2CCCCCCC21
|
C1=CC2CC2CCCC1
| 196.319
| 58.2971
| 1.5644
| 1
| 2
| 29
| 38.05
|
OC=C1NN=COCC2=CC=C1S2
|
OC=C1NN=COCc2ccc1s2
| false
|
CCC1CCCCCC2CCC1C2
|
C=C1NN=COCc2ccc1s2
| 196.231
| 51.3415
| 1.6676
| 5
| 2
| 21
| 53.85
|
CC(C)OCC1=CC(Cl)=C(S1)C=C
|
C=Cc1sc(COC(C)C)cc1Cl
| false
|
CCC1CC(CCC(C)C)CC1C
|
c1ccsc1
| 216.733
| 59.345
| 3.9695
| 2
| 0
| 26
| 9.23
|
O=COCC1CCC2C1CS2(=O)=O
|
O=COCC1CCC2C1CS2(=O)=O
| true
|
CCCCC1CCC2C1CC2(C)C
|
O=S1(=O)CC2CCCC21
| 204.247
| 45.8048
| -0.0174
| 4
| 0
| 25
| 60.44
|
NC(=S)N1C=NCCC1(CO)C#N
|
N#CC1(CO)CCN=CN1C(N)=S
| false
|
CCC1(CC)CCCCC1C(C)C
|
C1=NCCCN1
| 198.251
| 52.0302
| -0.78132
| 4
| 2
| 23
| 85.64
|
ON=C1NC(CS(=O)(=O)N1)C1CO1
|
O=S1(=O)CC(C2CO2)NC(=NO)N1
| false
|
CCC1CC(C2CC2)CC(C)(C)C1
|
N=C1NC(C2CO2)CS(=O)(=O)N1
| 207.211
| 42.8077
| -1.9784
| 5
| 3
| 22
| 103.32
|
CC1CS(=O)(=O)N(N)C=CC2CC12
|
CC1CS(=O)(=O)N(N)C=CC2CC12
| true
|
CC1CC(C)(C)C(C)CCC2CC12
|
O=S1(=O)CCC2CC2C=CN1
| 202.279
| 49.7142
| 0.2914
| 3
| 1
| 27
| 63.4
|
CC(O)C12CC1S(=O)(=O)C(O)CO2
|
CC(O)C12CC1S(=O)(=O)C(O)CO2
| true
|
CC1CCC2(C(C)C)CC2C1(C)C
|
O=S1(=O)CCOC2CC21
| 208.235
| 43.6954
| -1.3583
| 5
| 2
| 25
| 83.83
|
CC1(C)CCNC2=C(C1)OC(=O)S2
|
CC1(C)CCNc2sc(=O)oc2C1
| false
|
CC1CC2CCCC(C)(C)CC2C1
|
O=c1oc2c(s1)NCCCC2
| 199.275
| 53.4467
| 2.0856
| 4
| 1
| 26
| 42.24
|
CN(C)C1(C)C2ONC(=S)NC12C
|
CN(C)C1(C)C2ONC(=S)NC21C
| false
|
CC1CCC2C(C)(C1)C2(C)C(C)C
|
S=C1NOC2CC2N1
| 201.295
| 54.2394
| -0.1431
| 3
| 2
| 28
| 36.53
|
NNS(=O)(=O)C12CCN(C1)CCN2
|
NNS(=O)(=O)C12CCN(CCN1)C2
| false
|
CCC(C)(C)C12CCCC(CC1)C2
|
C1CN2CCC(C2)N1
| 206.271
| 48.0336
| -2.2153
| 5
| 3
| 27
| 87.46
|
C=C1C2COC1(CO2)C1=CSN=C1
|
C=C1C2COC1(c1cnsc1)CO2
| false
|
CC1C2CCC1(C1CCCC1)CC2
|
C=C1C2COC1(c1cnsc1)CO2
| 195.243
| 48.624
| 1.3236
| 4
| 0
| 22
| 31.35
|
NC(N)=C1C=C(CC#N)CS1(=O)=O
|
N#CCC1=CC(=C(N)N)S(=O)(=O)C1
| false
|
CCCC1CC(C(C)C)C(C)(C)C1
|
C=C1C=CCS1(=O)=O
| 199.235
| 47.5006
| -0.65862
| 5
| 2
| 22
| 109.97
|
CC(N)C1(CNC1=O)OS(N)(=O)=O
|
CC(N)C1(OS(N)(=O)=O)CNC1=O
| false
|
CC(C)C1(CC(C)(C)C)CCC1C
|
O=C1CCN1
| 209.227
| 43.5823
| -2.5777
| 5
| 3
| 24
| 124.51
|
CC=C1CNCCOS(=O)(=O)N1O
|
CC=C1CNCCOS(=O)(=O)N1O
| true
|
CCC1CCCCCC(C)(C)C1C
|
C=C1CNCCOS(=O)(=O)N1
| 208.239
| 45.124
| -0.554
| 5
| 2
| 25
| 78.87
|
CS(=O)(=O)N1CC(=CCC#C)C=C1
|
C#CCC=C1C=CN(S(C)(=O)=O)C1
| false
|
CCCCC1CCC(C(C)(C)C)C1
|
C=C1C=CNC1
| 197.259
| 52.2228
| 0.725
| 2
| 0
| 24
| 37.38
|
OCC(=C)N1N=CC2=C1C(O)=CS2
|
C=C(CO)n1ncc2scc(O)c21
| false
|
CCC(C)C1CCC2CCC(C)C21
|
c1cc2[nH]ncc2s1
| 196.231
| 51.6906
| 1.2664
| 5
| 2
| 21
| 58.28
|
CC(NS(=O)(=O)C#C)=CCON=C
|
C#CS(=O)(=O)NC(C)=CCON=C
| false
|
CCCCCC(C)CC(C)(C)CC
| 202.235
| 50.1465
| 0.0325
| 4
| 1
| 23
| 67.76
|
|
CC#CC1N2CC1(N)C1=CSN=C21
|
CC#CC1N2CC1(N)c1csnc12
| false
|
CCCC1C2CC1(C)C1CCCC21
|
c1snc2c1C1CN2C1
| 191.259
| 52.5634
| 0.5226
| 4
| 1
| 22
| 42.15
|
CCOC1C2CC3NS(=O)(=O)C3C12
|
CCOC1C2CC3NS(=O)(=O)C3C21
| false
|
CCCC1C2CC3CC(C)(C)C3C12
|
O=S1(=O)NC2CC3CC3C21
| 203.263
| 46.6425
| -0.2886
| 3
| 1
| 26
| 55.4
|
CCON1C(=O)OC2=C1SC=C2C
|
CCOn1c(=O)oc2c(C)csc21
| false
|
CCCC1C(C)CC2C(C)CCC12
|
O=c1[nH]c2sccc2o1
| 199.231
| 50.209
| 1.41292
| 5
| 0
| 22
| 44.37
|
CC(O)C1=NN2N=C(N)SC2=C1C
|
Cc1c(C(C)O)nn2nc(N)sc12
| false
|
CC1CC2CC(C(C)C)C(C)C2C1
|
c1cc2scnn2n1
| 198.251
| 50.6472
| 0.73472
| 6
| 2
| 23
| 76.44
|
NC=NC1=CN2C(=O)CCC2=C1Cl
|
NC=Nc1cn2c(c1Cl)CCC2=O
| false
|
CCCC1CC2C(C)CCC2C1C
|
O=C1CCc2cccn21
| 197.625
| 50.7289
| 1.3464
| 3
| 1
| 21
| 60.38
|
CC#CC(C)=CC1=CSN=C1C=C
|
C=Cc1nscc1C=C(C)C#CC
| false
|
CCCC(C)CC1CCCC1CC
|
c1cnsc1
| 189.283
| 59.306
| 3.2127
| 2
| 0
| 24
| 12.89
|
O=CC1CC2=NSC(CC=CO1)=N2
|
O=CC1Cc2nsc(n2)CC=CO1
| false
|
CCC1CCCCC2CCC(C1)C2
|
C1=COCCc2nsc(n2)C1
| 196.231
| 47.394
| 0.7345
| 5
| 0
| 21
| 52.08
|
OC1C2C3CC=CC23C(=C)S1(=O)=O
|
C=C1C23C=CCC2C3C(O)S1(=O)=O
| false
|
CC1C2C3CCCC32C(C)C1(C)C
|
C=C1C23C=CCC2C3CS1(=O)=O
| 198.243
| 47.2366
| 0.4392
| 3
| 1
| 23
| 54.37
|
CC=C1C=CC=CCC2=C1N=CS2
|
CC=C1C=CC=CCc2scnc21
| false
|
CCC1CCCCCC2CCCC12
|
C=C1C=CC=CCc2scnc21
| 189.283
| 57.749
| 3.2149
| 2
| 0
| 24
| 12.89
|
NN1CC2=C(CC1=N)SN=C2C=C
|
C=Cc1nsc2c1CN(N)C(=N)C2
| false
|
CCC1CCC2CC(C)C(C)CC12
|
N=C1Cc2sncc2CN1
| 194.263
| 53.3661
| 0.99517
| 4
| 2
| 23
| 66
|
NC(=S)N(O)C(=C)C=CC(=C)CO
|
C=C(C=CC(=C)N(O)C(N)=S)CO
| false
|
CCC(C)CCC(C)C(C)C(C)C
| 200.263
| 54.9167
| 0.5396
| 3
| 3
| 25
| 69.72
|
|
NC(=N)C1NCCCC2=C1SC=C2
|
N=C(N)C1NCCCc2ccsc21
| false
|
CC(C)C1CCCCC2CCCC21
|
c1cc2c(s1)CNCCC2
| 195.291
| 55.2978
| 1.26097
| 3
| 3
| 26
| 61.9
|
CC1CN1C1=C(SN=C1C=O)C#C
|
C#Cc1snc(C=O)c1N1CC1C
| false
|
CCC1CCC(CC)C1C1CC1C
|
c1nscc1N1CC1
| 192.243
| 52.2445
| 1.1454
| 4
| 0
| 21
| 32.97
|
CC1CCC(=O)S(=O)(=O)CCN1C
|
CC1CCC(=O)S(=O)(=O)CCN1C
| true
|
CC1CCC(C)C(C)(C)CCC1C
|
O=C1CCCNCCS1(=O)=O
| 205.279
| 50.1198
| 0.0419
| 4
| 0
| 28
| 54.45
|
CC1NC(=N)OC2C1(C)NS2(=O)=O
|
CC1NC(=N)OC2C1(C)NS2(=O)=O
| true
|
CC1CC(C)C2(C)CC(C)(C)C2C1
|
N=C1NCC2NS(=O)(=O)C2O1
| 205.239
| 45.6579
| -1.05273
| 4
| 3
| 24
| 91.28
|
OC(C=C)C1CC2=C(SN=C2)C1=C
|
C=CC(O)C1Cc2cnsc2C1=C
| false
|
CCC(C)C1CC2CCCC2C1C
|
C=C1CCc2cnsc21
| 193.271
| 54.5458
| 1.8755
| 3
| 1
| 24
| 33.12
|
CN1CC2OS(=O)(=O)C1C2CC#N
|
CN1CC2OS(=O)(=O)C1C2CC#N
| true
|
CCCC1C2CC(C)C1C(C)(C)C2
|
O=S1(=O)OC2CNC1C2
| 202.235
| 43.9308
| -0.48362
| 5
| 0
| 23
| 70.4
|
CCC12NC(C)C(C1(C)O)S2(=O)=O
|
CCC12NC(C)C(C1(C)O)S2(=O)=O
| true
|
CCC12CC(C)C(C1(C)C)C2(C)C
|
O=S1(=O)C2CNC1C2
| 205.279
| 48.9513
| -0.3676
| 4
| 2
| 28
| 66.4
|
CN(OC1=C(C)C=NS1)C=NN=C
|
C=NN=CN(C)Oc1sncc1C
| false
|
CCCCC(C)CC1CCCC1C
|
c1cnsc1
| 198.251
| 53.283
| 1.32102
| 5
| 0
| 23
| 50.08
|
CC(C1CO1)=C(C)C1CN1C(N)=S
|
CC(=C(C)C1CN1C(N)=S)C1CO1
| false
|
CC(C)C1CC1C(C)C(C)C1CC1
|
C(=CC1CO1)C1CN1
| 198.291
| 55.3934
| 0.6494
| 2
| 1
| 27
| 41.56
|
CN1C=CS(=O)(=O)C=CCOC1=N
|
CN1C=CS(=O)(=O)C=CCOC1=N
| true
|
CC1CCCCC(C)(C)CCC1C
|
N=C1NC=CS(=O)(=O)C=CCO1
| 202.235
| 48.6415
| 0.28287
| 4
| 1
| 23
| 70.46
|
S=C1NC2=NC3CC2(CON=C3)N1
|
S=C1NC2=NC3C=NOCC2(C3)N1
| false
|
CC1CC2CC3CCCCC2(C1)C3
|
S=C1NC2=NC3C=NOCC2(C3)N1
| 196.235
| 51.8844
| -0.6103
| 4
| 2
| 21
| 58.01
|
CNC=CS(=O)(=O)C1=NC(=O)NO1
|
CNC=CS(=O)(=O)c1nc(=O)[nH]o1
| false
|
CCCCC(C)(C)C1CCC(C)C1
|
O=c1nco[nH]1
| 205.195
| 42.5092
| -1.1728
| 6
| 2
| 20
| 105.06
|
O=C1CCONS(=O)(=O)NCC=C1
|
O=C1C=CCNS(=O)(=O)NOCC1
| false
|
CC1CCCCC(C)(C)CCCC1
|
O=C1C=CCNS(=O)(=O)NOCC1
| 206.223
| 44.7742
| -1.129
| 4
| 2
| 23
| 84.5
|
NC(=S)N1CC2C(CC=O)C2C=C1
|
NC(=S)N1C=CC2C(CC=O)C2C1
| false
|
CCCC1C2CCC(C(C)C)CC12
|
C1=CC2CC2CN1
| 196.275
| 53.7824
| 0.5105
| 2
| 1
| 25
| 46.33
|
CC1CS(=O)(=O)OC2=C1OC1CC21
|
CC1CS(=O)(=O)OC2=C1OC1CC21
| true
|
CC1CC(C)(C)CC2C1CC1CC12
|
O=S1(=O)CCC2=C(O1)C1CC1O2
| 202.231
| 44.0418
| 0.6128
| 4
| 0
| 23
| 52.6
|
OC1=CSC(=N)N1OCCCC=O
|
N=c1scc(O)n1OCCCC=O
| false
|
CCCCCCC1C(C)CCC1C
|
N=c1[nH]ccs1
| 202.235
| 46.5735
| 0.14237
| 6
| 2
| 23
| 75.31
|
CC1(C)NCCC11CN1NC(N)=S
|
CC1(C)NCCC12CN2NC(N)=S
| false
|
CC(C)CC1CC12CCCC2(C)C
|
C1CC2(CN1)CN2
| 200.311
| 56.0568
| -0.4391
| 3
| 3
| 29
| 53.09
|
CC1(C)OC(=O)C(=NN=C)S1(=O)=O
|
C=NN=C1C(=O)OC(C)(C)S1(=O)=O
| false
|
CCCC1C(C)CC(C)(C)C1(C)C
|
N=C1C(=O)OCS1(=O)=O
| 204.207
| 46.0748
| -0.2918
| 6
| 0
| 21
| 85.16
|
OC1CCC(C1)NC1=NOC(=O)S1
|
O=c1onc(NC2CCC(O)C2)s1
| false
|
CC1CCC(CC2CCC(C)C2)C1
|
O=c1onc(NC2CCCC2)s1
| 202.235
| 47.9185
| 0.4216
| 6
| 2
| 23
| 75.36
|
CC1=CC2=NSC(=O)N2C(=N1)C#N
|
Cc1cc2nsc(=O)n2c(C#N)n1
| false
|
CCC1CC(C)CC2CCC(C)C12
|
O=c1snc2ccncn12
| 192.203
| 46.586
| 0.3311
| 6
| 0
| 17
| 71.05
|
CCC=C(C1CC1CO)S(N)(=O)=O
|
CCC=C(C1CC1CO)S(N)(=O)=O
| true
|
CCCC(C1CC1CC)C(C)(C)C
|
C1CC1
| 205.279
| 50.164
| 0.1972
| 3
| 2
| 28
| 80.39
|
ON=C(C=O)C(O)=CC1=CC=CS1
|
O=CC(=NO)C(O)=Cc1cccs1
| false
|
CCC(CC)C(C)CC1CCCC1
|
c1ccsc1
| 197.215
| 50.2103
| 1.6761
| 5
| 2
| 20
| 69.89
|
OCC=C1CC2=NSC=C2S1(=O)=O
|
O=S1(=O)C(=CCO)Cc2nscc21
| false
|
CCCC1CC2CCCC2C1(C)C
|
C=C1Cc2nscc2S1(=O)=O
| 217.271
| 48.1726
| 0.3491
| 5
| 1
| 20
| 67.26
|
CC(CCN)C1CN1NC(=S)NO
|
CC(CCN)C1CN1NC(=S)NO
| true
|
CCCC(C)C1CC1CC(C)CC
|
C1CN1
| 204.299
| 53.9853
| -0.5762
| 4
| 4
| 29
| 73.32
|
CC1=C2C(CC(NC2=N)C=C)=CS1
|
C=CC1Cc2csc(C)c2C(=N)N1
| false
|
CCC1CC(C)C2C(C)CCC2C1
|
N=C1NCCc2cscc21
| 192.287
| 56.7094
| 2.08219
| 2
| 2
| 25
| 35.88
|
OC1(CC1)C(=O)ON1C=CSC1=N
|
N=c1sccn1OC(=O)C1(O)CC1
| false
|
CC1CCCC1CC(C)C1(C)CC1
|
N=c1sccn1OC(=O)C1CC1
| 200.219
| 43.9345
| -0.49083
| 6
| 2
| 21
| 75.31
|
C=C(CCC#N)S(=O)(=O)NCC=O
|
C=C(CCC#N)S(=O)(=O)NCC=O
| true
|
CCCCC(C)C(C)(C)CCCC
| 202.235
| 46.9735
| -0.07782
| 4
| 1
| 23
| 87.03
|
|
OC=C1C(NC2=NSC=C12)C1CC1
|
OC=C1c2csnc2NC1C1CC1
| false
|
CCC1C2CCCC2CC1C1CC1
|
C=C1c2csnc2NC1C1CC1
| 194.259
| 52.8545
| 2.2461
| 4
| 2
| 23
| 45.15
|
CCN(NC1=CC(O)=CS1)C=NN
|
CCN(C=NN)Nc1cc(O)cs1
| false
|
CCCC(CC)CC1CCC(C)C1
|
c1ccsc1
| 200.267
| 54.6659
| 1.0045
| 5
| 3
| 25
| 73.88
|
NC1=C(SC=N1)C=CC(O)C=NO
|
Nc1ncsc1C=CC(O)C=NO
| false
|
CCCC(C)CCC1CCCC1C
|
c1cscn1
| 199.235
| 51.8457
| 0.5594
| 6
| 3
| 22
| 91.73
|
NC(=S)N1C2CC1(C#C)C1OC1C2
|
C#CC12CC(CC3OC31)N2C(N)=S
| false
|
CCC12CC(CC3CC31)C2C(C)C
|
C1C2CC3OC3C1N2
| 194.259
| 51.8714
| -0.1526
| 2
| 1
| 23
| 41.79
|
NCC1=CC(=CC(N)=C1Cl)C(N)=N
|
N=C(N)c1cc(N)c(Cl)c(CN)c1
| false
|
CCC1CC(C(C)C)CC(C)C1C
|
c1ccccc1
| 198.657
| 54.7719
| 0.66497
| 3
| 4
| 24
| 101.91
|
CN1NC(=S)NN=CC2CC1CO2
|
CN1NC(=S)NN=CC2CC1CO2
| true
|
CC1CCCC2CCC(C2)C(C)C1
|
S=C1NN=CC2CC(CO2)NN1
| 200.267
| 53.2694
| -0.5458
| 4
| 2
| 25
| 48.89
|
C=CNC(=S)N1C=NCCC11CC1
|
C=CNC(=S)N1C=NCCC12CC2
| false
|
CCCC(C)C1CCCCC12CC2
|
C1=NCCC2(CC2)N1
| 195.291
| 57.7107
| 1.271
| 2
| 1
| 26
| 27.63
|
CCC1CC=C2N=CNC(=S)NC12
|
CCC1CC=C2N=CNC(=S)NC21
| false
|
CCC1CCC2CCCC(C)CC12
|
S=C1NC=NC2=CCCC2N1
| 195.291
| 57.6304
| 1.1748
| 2
| 2
| 26
| 36.42
|
CC1C(=C)S(=O)(=O)OC1=CC1CC1
|
C=C1C(C)C(=CC2CC2)OS1(=O)=O
| false
|
CC1C(CC2CC2)CC(C)(C)C1C
|
C=C1CC(=CC2CC2)OS1(=O)=O
| 200.259
| 49.1158
| 1.7901
| 3
| 0
| 25
| 43.37
|
CC(NN=C)S(=O)(=O)C(C)(O)C#C
|
C#CC(C)(O)S(=O)(=O)C(C)NN=C
| false
|
CCCC(C)C(C)(C)C(C)(C)CC
| 204.251
| 50.5233
| -0.7059
| 5
| 2
| 25
| 78.76
|
|
CCC1(CC=O)CC2=NSN=C2N1
|
CCC1(CC=O)Cc2nsnc2N1
| false
|
CCCC1(CC)CC2CCCC2C1
|
C1Cc2nsnc2N1
| 197.263
| 50.9387
| 1.2439
| 5
| 1
| 24
| 54.88
|
C=COC1CN(N2CC2)C(=S)NO1
|
C=COC1CN(N2CC2)C(=S)NO1
| true
|
CCCC1CCC(C)C(C2CC2)C1
|
S=C1NOCCN1N1CC1
| 201.251
| 50.1677
| -0.1751
| 4
| 1
| 24
| 36.74
|
CC1=C(N)C(O)=C(CCON=C)S1
|
C=NOCCc1sc(C)c(N)c1O
| false
|
CCCCCC1CC(C)C(C)C1C
|
c1ccsc1
| 200.263
| 54.3382
| 1.51902
| 5
| 2
| 25
| 67.84
|
COC1C(CC(C)S1(=O)=O)=CCO
|
COC1C(=CCO)CC(C)S1(=O)=O
| false
|
CCCC1CC(C)C(C)(C)C1CC
|
C=C1CCS(=O)(=O)C1
| 206.263
| 48.9646
| 0.0846
| 4
| 1
| 27
| 63.6
|
OCC1=NC2=NNCCN2C=C1Cl
|
OCC1=NC2=NNCCN2C=C1Cl
| true
|
CCC1CC2CCCCC2CC1C
|
C1=CN2CCNN=C2N=C1
| 200.629
| 50.6005
| -0.3103
| 5
| 2
| 22
| 60.22
|
NC1=C2OC=CCC=NN1C(=O)S2
|
Nc1c2sc(=O)n1N=CCC=CO2
| false
|
CC1CC2CCCCCCC1C2C
|
O=c1sc2cn1N=CCC=CO2
| 197.219
| 51.2664
| 0.6221
| 6
| 1
| 20
| 69.61
|
COC(=N)NNC1=CSC(C)=C1O
|
COC(=N)NNc1csc(C)c1O
| false
|
CCC(C)CCC1CCC(C)C1C
|
c1ccsc1
| 201.251
| 52.2149
| 1.25979
| 5
| 4
| 24
| 77.37
|
O=COC1=CC=NN1C1=NSC=C1
|
O=COc1ccnn1-c1ccsn1
| false
|
CCCC1CCCC1C1CCCC1
|
c1cnn(-c2ccsn2)c1
| 195.203
| 45.928
| 0.864
| 6
| 0
| 18
| 57.01
|
CNC=NC1=C(NC)SN=C1OC
|
CNC=Nc1c(OC)nsc1NC
| false
|
CCCCC1C(CC)CCC1CC
|
c1cnsc1
| 200.267
| 55.4244
| 1.0726
| 5
| 2
| 25
| 58.54
|
C=CS(=O)(=O)C1CCC(C1)NC=O
|
C=CS(=O)(=O)C1CCC(NC=O)C1
| false
|
CCCC1CCC(C(C)(C)CC)C1
|
C1CCCC1
| 203.263
| 49.7435
| 0.2118
| 3
| 1
| 26
| 63.24
|
CC1C(C=C)C2CC3=CSN=C3N12
|
C=CC1C(C)N2c3nscc3CC12
| false
|
CCC1C(C)C2C3CCCC3CC12
|
c1snc2c1CC1CCN21
| 192.287
| 55.234
| 2.0785
| 3
| 0
| 25
| 16.13
|
CC=CC1C(ON=C)C=CS1(=O)=O
|
C=NOC1C=CS(=O)(=O)C1C=CC
| false
|
CCCC1CCC(C)(C)C1CCC
|
O=S1(=O)C=CCC1
| 201.247
| 51.0838
| 0.874
| 4
| 0
| 24
| 55.73
|
CN1C2=C(NCC1=NN)OC=C2Cl
|
CN1C(=NN)CNc2occ(Cl)c21
| false
|
CCC1CCC2CCC(C)C2C1C
|
N=C1CNc2occc2N1
| 200.629
| 52.2331
| 1.0669
| 4
| 2
| 22
| 66.79
|
CC1CC2=NC(=NS2)C2CC(C2)O1
|
CC1Cc2nc(ns2)C2CC(C2)O1
| false
|
CC1CC2CCC(C2)C2CC(C1)C2
|
C1Cc2nc(ns2)C2CC(C2)O1
| 196.275
| 49.923
| 1.7453
| 4
| 0
| 25
| 35.01
|
CN(C)C(CO)C1=C(SC=N1)C#C
|
C#Cc1scnc1C(CO)N(C)C
| false
|
CCC1CCCC1C(CC)C(C)C
|
c1cscn1
| 196.275
| 53.5628
| 0.7194
| 4
| 1
| 25
| 36.36
|
CC=CC1C=COCC1S(N)(=O)=O
|
CC=CC1C=COCC1S(N)(=O)=O
| true
|
CCCC1CCCCC1C(C)(C)C
|
C1=COCCC1
| 203.263
| 50.2912
| 0.3797
| 3
| 1
| 26
| 69.39
|
CONC(=S)N(C)C(CN)CC=C
|
C=CCC(CN)N(C)C(=S)NOC
| false
|
CCCC(C)C(C)C(CC)CCC
| 203.311
| 58.1621
| 0.2575
| 3
| 2
| 30
| 50.52
|
|
COC(C)=C1N(C)S(=O)(=O)CC1=O
|
COC(C)=C1C(=O)CS(=O)(=O)N1C
| false
|
CCC(C)C1C(C)CC(C)(C)C1C
|
C=C1NS(=O)(=O)CC1=O
| 205.235
| 46.2658
| -0.2914
| 4
| 0
| 24
| 63.68
|
NC1CCCC=C1CC1=NSC=N1
|
NC1CCCC=C1Cc1ncsn1
| false
|
CC1CCCCC1CC1CCCC1
|
C1=C(Cc2ncsn2)CCCC1
| 195.291
| 53.5224
| 1.5182
| 4
| 1
| 26
| 51.8
|
CN=C1ON=C2N1C=CC(N)=C2Cl
|
CN=c1onc2c(Cl)c(N)ccn12
| false
|
CCC1CCC2C(C)C(C)CCC12
|
N=c1onc2ccccn12
| 198.613
| 48.3674
| 0.6934
| 5
| 1
| 20
| 68.82
|
ClC1=C(NCC=C)N(CC=O)N=C1
|
C=CCNc1c(Cl)cnn1CC=O
| false
|
CCCCC1C(C)CCC1CCC
|
c1cn[nH]c1
| 199.641
| 51.9877
| 1.3333
| 4
| 1
| 23
| 46.92
|
C#CC1=CC2=C(S1)C(=CS2)N1CC1
|
C#Cc1cc2scc(N3CC3)c2s1
| false
|
CCC1CC2CCC(C3CC3)C2C1
|
c1cc2scc(N3CC3)c2s1
| 205.307
| 59.85
| 2.7641
| 3
| 0
| 20
| 3.01
|
CNC1=NOC(C)(O1)S(=O)(=O)C=C
|
C=CS(=O)(=O)C1(C)ON=C(NC)O1
| false
|
CCC1CCC(C)(C(C)(C)CC)C1
|
C1=NOCO1
| 206.223
| 46.1865
| -0.2444
| 6
| 1
| 23
| 76.99
|
CC1(O)CC(CN)NC(=S)NC=C1
|
CC1(O)C=CNC(=S)NC(CN)C1
| false
|
CCC1CC(C)CCCC(C)(C)C1
|
S=C1NC=CCCCN1
| 201.295
| 56.0926
| -0.5538
| 3
| 4
| 28
| 70.31
|
O=CC1N=CNC2=C1CS(=O)(=O)O2
|
O=CC1N=CNC2=C1CS(=O)(=O)O2
| true
|
CCC1CCCC2CC(C)(C)CC12
|
O=S1(=O)CC2=C(NC=NC2)O1
| 202.191
| 43.3775
| -1.243
| 6
| 1
| 19
| 84.83
|
CN1CC(C)(C2CN2)C1S(C)(=O)=O
|
CN1CC(C)(C2CN2)C1S(C)(=O)=O
| true
|
CC1CC(C)(C2CC2)C1C(C)(C)C
|
C1NCC1C1CN1
| 204.295
| 51.1595
| -0.7194
| 4
| 1
| 29
| 59.32
|
O=C1SN2C3CC(NC3C#C)C2=C1
|
C#CC1NC2CC1n1sc(=O)cc12
| false
|
CCC1CC2CC1C1CC(C)CC21
|
O=c1cc2n(s1)C1CNC2C1
| 192.243
| 50.7307
| 0.5007
| 4
| 1
| 21
| 34.03
|
CCC1=C(N=C(N)S1)C1C=NN=C1
|
CCc1sc(N)nc1C1C=NN=C1
| false
|
CCC1CC(C)CC1C1CCCC1
|
C1=NN=CC1c1cscn1
| 194.263
| 55.6294
| 1.4415
| 5
| 1
| 23
| 63.63
|
CC1NC(=O)C2NC3C1C2S3(=O)=O
|
CC1NC(=O)C2NC3C1C2S3(=O)=O
| true
|
CC1CC(C)C2C3CC1C2C3(C)C
|
O=C1NCC2C3NC1C2S3(=O)=O
| 202.235
| 44.5142
| -1.7842
| 4
| 2
| 23
| 75.27
|
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