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=NC(=NS1)C1(O)C2OC1C=C2
|
Cc1nc(C2(O)C3C=CC2O3)ns1
| false
|
CC1CCC(C2(C)C3CCC2C3)C1
|
C1=CC2OC1C2c1ncsn1
| 196.231
| 46.3438
| 0.37132
| 5
| 1
| 21
| 55.24
|
NC(=S)N1N=COC(C=C)=CC1=N
|
C=CC1=CC(=N)N(C(N)=S)N=CO1
| false
|
CCC1CCCC(C(C)C)C(C)C1
|
N=C1C=COC=NN1
| 196.235
| 54.2081
| 0.55267
| 4
| 2
| 21
| 74.7
|
COC1(CC2C(O)C2S1(=O)=O)OC
|
COC1(OC)CC2C(O)C2S1(=O)=O
| false
|
CCC1(CC)CC2C(C)C2C1(C)C
|
O=S1(=O)CCC2CC21
| 208.235
| 43.5706
| -0.8892
| 5
| 1
| 25
| 72.83
|
OC1(CC=COCS(=O)(=O)C1)C=C
|
C=CC1(O)CC=COCS(=O)(=O)C1
| false
|
CCC1(C)CCCCCC(C)(C)C1
|
O=S1(=O)CCCC=COC1
| 204.247
| 48.6426
| 0.2098
| 4
| 1
| 25
| 63.6
|
CC1(N)CCC1N1NCCNC1=S
|
CC1(N)CCC1N1NCCNC1=S
| true
|
CC1CCCCC1C1CCC1(C)C
|
S=C1NCCNN1C1CCC1
| 200.311
| 56.0568
| -0.4391
| 3
| 3
| 29
| 53.32
|
C=NN1CCC2COC(O2)S1(=O)=O
|
C=NN1CCC2COC(O2)S1(=O)=O
| true
|
CCC1CCC2CCC(C2)C1(C)C
|
O=S1(=O)NCCC2COC1O2
| 206.223
| 44.4048
| -0.6635
| 5
| 0
| 23
| 68.2
|
CCC1=C(OC=C)C2=C(O1)SN=C2
|
C=COc1c(CC)oc2sncc12
| false
|
CCCC1C(CC)CC2CCCC21
|
c1cc2cnsc2o1
| 195.243
| 52.089
| 2.974
| 4
| 0
| 22
| 35.26
|
NCC1=C(CC(=O)OC=C)N=NS1
|
C=COC(=O)Cc1nnsc1CN
| false
|
CCCC(C)CC1CCCC1CC
|
c1csnn1
| 199.235
| 47.7934
| 0.226
| 6
| 1
| 22
| 78.1
|
NC1C2CC1ON=C1SC=C(N2)S1
|
NC1C2CC1ON=C1SC=C(N2)S1
| true
|
CC1C2CCC3CCC(C3)CC1C2
|
C1=C2NC3CC(C3)ON=C(S1)S2
| 215.303
| 55.0891
| 0.6243
| 6
| 2
| 22
| 59.64
|
CC#CC1CNC(=NC1)S(O)(=O)=O
|
CC#CC1CN=C(S(=O)(=O)O)NC1
| false
|
CCCC1CCC(C(C)(C)C)CC1
|
C1=NCCCN1
| 202.235
| 48.7933
| -0.5271
| 4
| 2
| 23
| 78.76
|
O=S1(=O)C2OCC=C2C2=CSC=C12
|
O=S1(=O)c2cscc2C2=CCOC21
| false
|
CC1(C)C2CCCC2C2CCCC21
|
O=S1(=O)c2cscc2C2=CCOC21
| 214.267
| 49.2218
| 1.2751
| 4
| 0
| 19
| 43.37
|
NCC1=NC(OC(=C)CO)=C(N)S1
|
C=C(CO)Oc1nc(CN)sc1N
| false
|
CCC(C)CC1CC(CC)CC1C
|
c1cscn1
| 201.251
| 51.2716
| 0.0688
| 6
| 3
| 24
| 94.39
|
CN1C=COCC1=NS(=O)(=O)CO
|
CN1C=COCC1=NS(=O)(=O)CO
| true
|
CCC(C)(C)CC1CCCCC1C
|
N=C1COC=CN1
| 206.223
| 46.2956
| -0.9023
| 4
| 1
| 23
| 79.2
|
OCC12C(O)CC1C1CC1S2(=O)=O
|
O=S1(=O)C2CC2C2CC(O)C21CO
| false
|
CCC12C(C)CC1C1CC1C2(C)C
|
O=S1(=O)C2CCC2C2CC21
| 204.247
| 44.7454
| -1.0848
| 4
| 2
| 25
| 74.6
|
CC1=NSC2=C1C1CC(C1)C(=C)C2
|
C=C1Cc2snc(C)c2C2CC1C2
| false
|
CC1CC2CCC(C)C2C2CC1C2
|
C=C1Cc2sncc2C2CC1C2
| 191.299
| 55.16
| 3.05742
| 2
| 0
| 26
| 12.89
|
CC1C(COC(N)=O)N1S(C)(=O)=O
|
CC1C(COC(N)=O)N1S(C)(=O)=O
| true
|
CC(C)CCC1C(C)C1C(C)(C)C
|
C1CN1
| 208.239
| 45.4682
| -0.886
| 4
| 1
| 25
| 89.47
|
CS(=O)(=O)C(=C)CN1CCCCC1
|
C=C(CN1CCCCC1)S(C)(=O)=O
| false
|
CC(CC1CCCCC1)C(C)(C)C
|
C1CCNCC1
| 203.307
| 54.2748
| 1.0306
| 3
| 0
| 30
| 37.38
|
CNC(C)C(C)NCC1=CN=NS1
|
CNC(C)C(C)NCc1cnns1
| false
|
CCC(C)C(C)CCC1CCCC1
|
c1csnn1
| 200.311
| 54.7324
| 0.6241
| 5
| 2
| 29
| 49.84
|
CCCNNC(=S)NC1=CSN=C1
|
CCCNNC(=S)Nc1cnsc1
| false
|
CCCCCC(C)CC1CCCC1
|
c1cnsc1
| 216.335
| 59.7641
| 1.3441
| 4
| 3
| 25
| 48.98
|
CCOC=CNC(=S)N(N)C=CC
|
CC=CN(N)C(=S)NC=COCC
| false
|
CCCCCCC(C)C(C)CCC
| 201.295
| 57.3401
| 1.0779
| 3
| 2
| 28
| 50.52
|
|
CC1(CC=CC1=CNC(N)=S)C#C
|
C#CC1(C)CC=CC1=CNC(N)=S
| false
|
CCC1(C)CCCC1CCC(C)C
|
C=C1C=CCC1
| 192.287
| 58.7011
| 1.3029
| 1
| 2
| 25
| 38.05
|
CC12C(CC(O)CC1N)NS2(=O)=O
|
CC12C(N)CC(O)CC1NS2(=O)=O
| false
|
CC1CC(C)C2(C)C(C1)CC2(C)C
|
O=S1(=O)NC2CCCCC21
| 206.267
| 47.4647
| -1.4713
| 4
| 3
| 27
| 92.42
|
COC(=CC)S(=O)(=O)N(N)C=NO
|
CC=C(OC)S(=O)(=O)N(N)C=NO
| false
|
CCCC(C)C(C)(C)C(CC)CC
| 209.227
| 45.9907
| -0.5829
| 6
| 2
| 24
| 105.22
|
|
CC1(COC2(CC2)C1)S(=O)(=O)C#C
|
C#CS(=O)(=O)C1(C)COC2(CC2)C1
| false
|
CCC(C)(C)C1(C)CCC2(CC2)C1
|
C1COC2(C1)CC2
| 200.259
| 48.6918
| 0.7035
| 3
| 0
| 25
| 43.37
|
O=S1(=O)NC=CCCOC2CCC12
|
O=S1(=O)NC=CCCOC2CCC21
| false
|
CC1(C)CCCCCCC2CCC21
|
O=S1(=O)NC=CCCOC2CCC21
| 203.263
| 48.5745
| 0.3708
| 3
| 1
| 26
| 55.4
|
CCCC1NCCC1N(N)C(N)=S
|
CCCC1NCCC1N(N)C(N)=S
| true
|
CCCC1CCCC1C(C)C(C)C
|
C1CCNC1
| 202.327
| 57.9155
| -0.0637
| 3
| 3
| 31
| 67.31
|
C1CNC(C1)C1=CSC2=C1C=CS2
|
c1cc2c(C3CCCN3)csc2s1
| false
|
C1CCC(C2CCC3CCCC32)C1
|
c1cc2c(C3CCCN3)csc2s1
| 209.339
| 59.6797
| 3.3873
| 3
| 1
| 24
| 12.03
|
C=COC=CC1CC2OC1S2(=O)=O
|
C=COC=CC1CC2OC1S2(=O)=O
| true
|
CCCCCC1CC2CC1C2(C)C
|
O=S1(=O)C2CCC1O2
| 202.231
| 46.1098
| 0.7773
| 4
| 0
| 23
| 52.6
|
CC(O)CC=CC1=NSC=C1C#N
|
CC(O)CC=Cc1nscc1C#N
| false
|
CCC1CCCC1CCCC(C)C
|
c1cnsc1
| 194.259
| 52.1608
| 1.79888
| 4
| 1
| 23
| 56.91
|
NN=CN1C2C=CC3=C(SN=C3)C12
|
NN=CN1C2C=Cc3cnsc3C21
| false
|
CCCC1C2CCC3CCCC3C12
|
C1=CC2NC2c2sncc21
| 192.247
| 52.1954
| 0.7972
| 4
| 1
| 21
| 54.28
|
ONC(=S)N1C=NC=C1CCC=O
|
O=CCCc1cncn1C(=S)NO
| false
|
CCCCC1CCCC1C(C)CC
|
c1c[nH]cn1
| 199.235
| 49.5302
| 0.1264
| 5
| 2
| 22
| 67.15
|
CON(C(C=NN)C(C)C)C(N)=S
|
CON(C(N)=S)C(C=NN)C(C)C
| false
|
CCCC(C(C)C)C(CC)C(C)C
| 204.299
| 56.9388
| 0.0625
| 4
| 2
| 29
| 76.87
|
|
OS(=O)(=O)CCC1=CC=C(Cl)C=C1
|
O=S(=O)(O)CCc1ccc(Cl)cc1
| false
|
CC1CCC(CCC(C)(C)C)CC1
|
c1ccccc1
| 220.677
| 51.5716
| 1.7703
| 2
| 1
| 22
| 54.37
|
CN(C)S(=O)(=O)C1CC2CC1(C)N2
|
CN(C)S(=O)(=O)C1CC2CC1(C)N2
| true
|
CC(C)C(C)(C)C1CC2CC1(C)C2
|
C1CC2CC1N2
| 204.295
| 50.9575
| -0.2293
| 3
| 1
| 29
| 49.41
|
CCC1=CC(ONC(=O)C#C)=CS1
|
C#CC(=O)NOc1csc(CC)c1
| false
|
CCC(C)CCC1CCC(CC)C1
|
c1ccsc1
| 195.243
| 51.3007
| 1.3537
| 3
| 1
| 22
| 38.33
|
CC1C(=CC#N)C2=C(O)C(O)=C1S2
|
CC1C(=CC#N)c2sc1c(O)c2O
| false
|
CCCC1C(C)C2CC1C(C)C2C
|
C=C1Cc2ccc1s2
| 193.227
| 49.6536
| 2.18338
| 4
| 2
| 20
| 64.25
|
CC1=CNC2=NS(=O)(=O)CC=NN12
|
CC1=CNC2=NS(=O)(=O)CC=NN12
| true
|
CC1CCC2CC(C)(C)CCCC12
|
O=S1(=O)CC=NN2C=CNC2=N1
| 200.223
| 48.4455
| -0.5619
| 5
| 1
| 21
| 74.13
|
CC1=CN(C=C1OC=C)S(C)(=O)=O
|
C=COc1cn(S(C)(=O)=O)cc1C
| false
|
CCCC1CC(C(C)(C)C)CC1C
|
c1cc[nH]c1
| 201.247
| 50.2358
| 1.12652
| 4
| 0
| 24
| 48.3
|
NC1=CN=C(S1)C#CCOC1CC1
|
Nc1cnc(C#CCOC2CC2)s1
| false
|
CC1CCC(CCCCC2CC2)C1
|
C(#Cc1nccs1)COC1CC1
| 194.259
| 52.3784
| 1.2558
| 4
| 1
| 23
| 48.14
|
CCCNCCC1=CC(=NS1)C#N
|
CCCNCCc1cc(C#N)ns1
| false
|
CCCCCCC1CCC(CC)C1
|
c1cnsc1
| 195.291
| 53.6937
| 1.55688
| 4
| 1
| 26
| 48.71
|
CN1C=NN2C(COS2(=O)=O)=C1C
|
CC1=C2COS(=O)(=O)N2N=CN1C
| false
|
CC1CCC2C(CCC2(C)C)C1C
|
O=S1(=O)OCC2=CNC=NN21
| 203.223
| 45.6658
| -0.3164
| 5
| 0
| 22
| 62.21
|
CCC(=CNS(=O)(=O)C(C)C)C#N
|
CCC(C#N)=CNS(=O)(=O)C(C)C
| false
|
CCC(CC)CCC(C)(C)C(C)C
| 202.279
| 51.1785
| 1.13168
| 3
| 1
| 27
| 69.96
|
|
CC1=C2NCCON=C(C)C(S2)=N1
|
CC1=NOCCNc2sc1nc2C
| false
|
CC1CC2CC1CCCCCC2C
|
C1=NOCCNc2cnc1s2
| 197.263
| 53.5037
| 1.61762
| 5
| 1
| 24
| 46.51
|
CC(N)(CO)CC1=NN=C(CO)S1
|
CC(N)(CO)Cc1nnc(CO)s1
| false
|
CCC1CCC(CC(C)(C)CC)C1
|
c1nncs1
| 203.267
| 49.214
| -0.7174
| 6
| 3
| 26
| 92.26
|
CC1CNS(=O)(=O)C2CC2N=CN1
|
CC1CNS(=O)(=O)C2CC2N=CN1
| true
|
CC1CCCC2CC2C(C)(C)CC1
|
O=S1(=O)NCCNC=NC2CC21
| 203.267
| 50.2052
| -0.9333
| 4
| 2
| 26
| 70.56
|
CC(=CCC(N)C1CN1)S(O)(=O)=O
|
CC(=CCC(N)C1CN1)S(=O)(=O)O
| false
|
CC(CCC(C)C(C)(C)C)C1CC1
|
C1CN1
| 206.267
| 49.6887
| -0.5328
| 4
| 3
| 27
| 102.33
|
NS(=O)(=O)C(=C)C=CC1=CSC=N1
|
C=C(C=Cc1cscn1)S(N)(=O)=O
| false
|
CC(CCC1CCCC1)C(C)(C)C
|
c1cscn1
| 216.287
| 53.3952
| 0.9585
| 4
| 1
| 21
| 73.05
|
OC1C2CC=CC3C(C23O)S1(=O)=O
|
O=S1(=O)C(O)C2CC=CC3C1C32O
| false
|
CC1C2CCCC3C(C1(C)C)C23C
|
O=S1(=O)CC2CC=CC3C2C31
| 202.231
| 44.4014
| -0.9612
| 4
| 2
| 23
| 74.6
|
CCCC1=C(O)SN=C1C(C)C=C
|
C=CC(C)c1nsc(O)c1CCC
| false
|
CCCC1C(C)CCC1C(C)CC
|
c1cnsc1
| 197.303
| 56.3858
| 3.0907
| 3
| 1
| 28
| 33.12
|
O=S1(=O)COC1C1C2CC1NCC2
|
O=S1(=O)COC1C1C2CCNC1C2
| false
|
CC1(C)CCC1C1C2CCCC1C2
|
O=S1(=O)COC1C1C2CCNC1C2
| 203.263
| 46.6645
| -0.287
| 4
| 1
| 26
| 55.4
|
CC(CNS(C)(=O)=O)COCC=O
|
CC(CNS(C)(=O)=O)COCC=O
| true
|
CCCCCC(C)CCC(C)(C)C
| 209.267
| 48.8935
| -0.6128
| 4
| 1
| 28
| 72.47
|
|
CC(C)C1=NSC(OCON=C)=C1
|
C=NOCOc1cc(C(C)C)ns1
| false
|
CCCCCC1CCC(C(C)C)C1
|
c1cnsc1
| 200.263
| 52.332
| 2.235
| 5
| 0
| 25
| 43.71
|
C=CC1NS(=O)(=O)CC2=C1ON=N2
|
C=CC1NS(=O)(=O)Cc2nnoc21
| false
|
CCC1CC(C)(C)CC2CCCC12
|
O=S1(=O)Cc2nnoc2CN1
| 201.207
| 42.9955
| -0.2703
| 5
| 1
| 20
| 85.09
|
CC(OC1=C(N=C(C)S1)C#N)C#C
|
C#CC(C)Oc1sc(C)nc1C#N
| false
|
CCC(C)CC1CC(C)CC1CC
|
c1cscn1
| 192.243
| 50.489
| 1.7237
| 4
| 0
| 21
| 45.91
|
C1COC(NNC2=CN=CS2)=NC1
|
c1ncc(NNC2=NCCCO2)s1
| false
|
C1CCC(CCC2CCCC2)CC1
|
c1ncc(NNC2=NCCCO2)s1
| 198.251
| 51.7434
| 0.8359
| 6
| 2
| 23
| 58.54
|
C=C1OS(=O)(=O)C2OC1C1CC2C1
|
C=C1OS(=O)(=O)C2OC1C1CC2C1
| true
|
CC1CC(C)(C)C2CC1C1CC2C1
|
C=C1OS(=O)(=O)C2OC1C1CC2C1
| 202.231
| 44.0198
| 0.6112
| 4
| 0
| 23
| 52.6
|
CC1=CON2SC(C=C2)=NN=CN1
|
Cc1con2sc(nnc[nH]1)C=C2
| false
|
CC1CCCCC2CCC(CC1)C2
|
C1=Cn2occ[nH]cnnc1s2
| 196.235
| 49.7327
| 1.75922
| 5
| 1
| 21
| 59.64
|
CC=CCN1CC1CN(C)C(N)=S
|
CC=CCN1CC1CN(C)C(N)=S
| true
|
CCCCC1CC1CC(C)C(C)C
|
C1CN1
| 199.323
| 59.5904
| 0.4221
| 2
| 1
| 30
| 32.27
|
CCC1C2CN2C2=C1SN(C)C2=O
|
CCC1c2sn(C)c(=O)c2N2CC12
| false
|
CCC1C2CC2C2C(C)C(C)CC12
|
O=c1[nH]sc2c1N1CC1C2
| 196.275
| 53.726
| 1.1426
| 4
| 0
| 25
| 25.01
|
CC1NCC(C=C)N2C(=O)SN=C12
|
C=CC1CNC(C)c2nsc(=O)n21
| false
|
CCC1CCC(C)C2CCC(C)C12
|
O=c1snc2n1CCNC2
| 197.263
| 52.0257
| 0.6961
| 5
| 1
| 24
| 46.92
|
CC1(C)N2CC(O)S(=O)(=O)C12C=O
|
CC1(C)N2CC(O)S(=O)(=O)C21C=O
| false
|
CCC12C(CC(C)C1(C)C)C2(C)C
|
O=S1(=O)CCN2CC21
| 205.235
| 44.5066
| -1.2774
| 5
| 1
| 24
| 74.45
|
CNN1C=NC(C)=C1S(=O)(=O)CO
|
CNn1cnc(C)c1S(=O)(=O)CO
| false
|
CCC1CCC(C)C1C(C)(C)CC
|
c1c[nH]cn1
| 205.239
| 46.5203
| -0.91168
| 6
| 2
| 24
| 84.22
|
CC1CC2CCS(=O)(=O)NC(=N)C12
|
CC1CC2CCS(=O)(=O)NC(=N)C12
| true
|
CC1CC2CCC(C)(C)CC(C)C12
|
N=C1NS(=O)(=O)CCC2CCC12
| 202.279
| 50.0272
| 0.55897
| 3
| 2
| 27
| 70.02
|
CNCC1(O)C2NCS(=O)(=O)C12O
|
CNCC1(O)C2NCS(=O)(=O)C21O
| false
|
CCCC1(C)C2CCC(C)(C)C21C
|
O=S1(=O)CNC2CC21
| 208.239
| 44.5368
| -3.0168
| 6
| 4
| 25
| 98.66
|
O=S1(=O)CC2OC=CCC2(N1)C#N
|
N#CC12CC=COC1CS(=O)(=O)N2
| false
|
CCC12CCCCC1CC(C)(C)C2
|
O=S1(=O)CC2OC=CCC2N1
| 200.219
| 43.8965
| -0.51562
| 4
| 1
| 21
| 79.19
|
CC1=C(Cl)C2=C(O1)C1CCC(C2)N1
|
Cc1oc2c(c1Cl)CC1CCC2N1
| false
|
CC1CC2C3CCC(C3)CC2C1C
|
c1cc2c(o1)C1CCC(C2)N1
| 197.665
| 51.0577
| 2.59062
| 2
| 1
| 25
| 25.17
|
CC1(C)CC=CC(=C)C1S(N)(=O)=O
|
C=C1C=CCC(C)(C)C1S(N)(=O)=O
| false
|
CC1CCCC(C)(C)C1C(C)(C)C
|
C=C1C=CCCC1
| 201.291
| 53.5732
| 1.1858
| 2
| 1
| 28
| 60.16
|
OC1=CN=C(O1)C1=NS(=O)(=O)C=N1
|
O=S1(=O)C=NC(c2ncc(O)o2)=N1
| false
|
CC1CCC(C2CCC(C)(C)C2)C1
|
O=S1(=O)C=NC(c2ncco2)=N1
| 201.163
| 42.1166
| -0.5015
| 6
| 1
| 16
| 105.12
|
CC(CNNC=O)C(=O)S(N)(=O)=O
|
CC(CNNC=O)C(=O)S(N)(=O)=O
| true
|
CCCCCC(C)C(C)C(C)(C)C
| 209.227
| 44.4806
| -2.3118
| 5
| 3
| 24
| 118.36
|
|
CCNCCC1NC1S(=O)(=O)C#C
|
C#CS(=O)(=O)C1NC1CCNCC
| false
|
CCCCCC1CC1C(C)(C)CC
|
C1CN1
| 202.279
| 51.6252
| -0.7106
| 4
| 2
| 27
| 68.11
|
NC(=O)C1=C(NC2CC2O)SC=C1
|
NC(=O)c1ccsc1NC1CC1O
| false
|
CC(C)C1CCCC1CC1CC1C
|
c1csc(NC2CC2)c1
| 198.247
| 50.8714
| 0.3921
| 4
| 3
| 23
| 75.35
|
CCC(=O)NC(=C)N(O)S(C)(=O)=O
|
C=C(NC(=O)CC)N(O)S(C)(=O)=O
| false
|
CCC(C)CC(C)C(C)C(C)(C)C
| 208.239
| 46.043
| -0.3654
| 4
| 2
| 25
| 86.71
|
|
COC1C2CS(=O)(=O)OC1C1CN21
|
COC1C2OS(=O)(=O)CC1N1CC21
| false
|
CCC1C2CC(C)(C)CC1C1CC12
|
O=S1(=O)CC2CC(O1)C1CN21
| 205.235
| 43.7388
| -1.2036
| 5
| 0
| 24
| 55.61
|
C=C(C#N)C(=O)C1NC(=S)NC1=C
|
C=C(C#N)C(=O)C1NC(=S)NC1=C
| true
|
CCC(C)C(C)C1CC(C)CC1C
|
C=C1CNC(=S)N1
| 193.231
| 51.5574
| -0.00472
| 3
| 2
| 20
| 64.92
|
CCOC(=C)C1=C(N)SC(N1)=NN
|
C=C(OCC)c1[nH]c(=NN)sc1N
| false
|
CCCC(C)C1CC(CC)CC1C
|
N=c1[nH]ccs1
| 200.267
| 53.4925
| 0.44
| 5
| 3
| 25
| 89.42
|
CONC(OC1=CC=C(C)S1)=NC
|
CN=C(NOC)Oc1ccc(C)s1
| false
|
CCCC(CC)CC1CCC(C)C1
|
c1ccsc1
| 200.263
| 53.1877
| 1.57212
| 4
| 1
| 25
| 42.85
|
NC(C#C)C1=CNC(=S)NCC1=C
|
C#CC(N)C1=CNC(=S)NCC1=C
| false
|
CCC(C)C1CCC(C)CCC1C
|
C=C1C=CNC(=S)NC1
| 193.275
| 57.7678
| -0.1353
| 2
| 3
| 24
| 50.08
|
CN(C)N=C1CS(=O)(=O)ON1C=C
|
C=CN1OS(=O)(=O)CC1=NN(C)C
| false
|
CCC1CC(C)(C)CC1CC(C)C
|
N=C1CS(=O)(=O)ON1
| 205.239
| 48.0298
| -0.418
| 5
| 0
| 24
| 62.21
|
CC(=O)N(N=CS(O)(=O)=O)C1CC1
|
CC(=O)N(N=CS(=O)(=O)O)C1CC1
| false
|
CC(C)C(CCC(C)(C)C)C1CC1
|
C1CC1
| 206.223
| 45.5826
| -0.1716
| 4
| 1
| 23
| 87.04
|
NC(=S)NC1C2OCOC2=CC1=O
|
NC(=S)NC1C(=O)C=C2OCOC21
| false
|
CC(C)CC1C(C)CC2CCCC21
|
O=C1C=C2OCOC2C1
| 200.219
| 47.6241
| -0.9723
| 4
| 2
| 21
| 73.58
|
CNC1=CSN2CCC3CC3N=C12
|
CNC1=CSN2CCC3CC3N=C12
| true
|
CCC1CCC2CCC3CC3CC12
|
C1=CC2=NC3CC3CCN2S1
| 195.291
| 55.3867
| 1.2017
| 4
| 1
| 26
| 27.63
|
CC1C(N1C=N)C1=NN(C)SC1=O
|
CC1C(c2nn(C)sc2=O)N1C=N
| false
|
CCC1C(C)C1C1CC(C)CC1C
|
O=c1s[nH]nc1C1CN1
| 198.251
| 50.1807
| 0.19407
| 5
| 1
| 23
| 61.75
|
ClC1=C2SN=C1C(=O)C#CCC#C2
|
O=C1C#CCC#Cc2snc1c2Cl
| false
|
CC1CCCCCC2CCC1C2C
|
O=C1C#CCC#Cc2cc1ns2
| 207.641
| 50.7255
| 1.7378
| 3
| 0
| 15
| 29.96
|
COC1CC1(C=C)N=C1NN=NS1
|
C=CC1(N=c2[nH]nns2)CC1OC
| false
|
CCC1CC1(CC)CC1CCCC1
|
C1CC1N=c1[nH]nns1
| 198.251
| 48.1647
| 0.1104
| 5
| 1
| 23
| 63.16
|
COC1=C(CC2CO2)SC(N)=C1N
|
COc1c(CC2CO2)sc(N)c1N
| false
|
CCC1C(CC2CC2)CC(C)C1C
|
c1csc(CC2CO2)c1
| 200.263
| 53.1398
| 0.8624
| 5
| 2
| 25
| 73.8
|
OCC=C1C(O)CCS(=O)(=O)C1=C
|
C=C1C(=CCO)C(O)CCS1(=O)=O
| false
|
CCCC1C(C)CCC(C)(C)C1C
|
C=C1CCCS(=O)(=O)C1=C
| 204.247
| 48.7194
| -0.4018
| 4
| 2
| 25
| 74.6
|
CCNN1OC2=CC=C(C)N2C1=S
|
CCNn1oc2ccc(C)n2c1=S
| false
|
CCCC1CC2CCC(C)C2C1C
|
S=c1[nH]oc2cccn12
| 197.263
| 53.1257
| 1.93511
| 5
| 1
| 24
| 34.51
|
CN1N=CC2C(=C)OC=C2S1(=O)=O
|
C=C1OC=C2C1C=NN(C)S2(=O)=O
| false
|
CC1CCC2C1CCC(C)C2(C)C
|
C=C1OC=C2C1C=NNS2(=O)=O
| 200.219
| 46.9728
| 0.2489
| 4
| 0
| 21
| 58.97
|
CN(C)S(=O)(=O)C1=CC(CC1)C#N
|
CN(C)S(=O)(=O)C1=CC(C#N)CC1
| false
|
CCC1CCC(C(C)(C)C(C)C)C1
|
C1=CCCC1
| 200.263
| 49.0268
| 0.69528
| 3
| 0
| 25
| 61.17
|
C=C1OC2CC22CONS(=O)(=O)C12
|
C=C1OC2CC23CONS(=O)(=O)C13
| false
|
CC1CC2CC23CCCC(C)(C)C13
|
C=C1OC2CC23CONS(=O)(=O)C13
| 203.219
| 42.8585
| -0.4778
| 4
| 1
| 22
| 64.63
|
CC=CC1=C2CCON2S(=O)(=O)C1
|
CC=CC1=C2CCON2S(=O)(=O)C1
| true
|
CCCC1CC(C)(C)C2CCCC12
|
O=S1(=O)CC=C2CCON21
| 201.247
| 48.0348
| 0.7973
| 3
| 0
| 24
| 46.61
|
NCS(=O)(=O)NC(=N)NC=CC#C
|
C#CC=CNC(=N)NS(=O)(=O)CN
| false
|
CCCCCC(C)CC(C)(C)CC
| 202.239
| 49.9453
| -1.50673
| 4
| 4
| 23
| 108.07
|
|
CCC1OCS(=O)(=O)C(=N)NC=C1
|
CCC1C=CNC(=N)S(=O)(=O)CO1
| false
|
CCC1CCCC(C)C(C)(C)CC1
|
N=C1NC=CCOCS1(=O)=O
| 204.251
| 48.9532
| 0.20557
| 4
| 2
| 25
| 79.25
|
CC1C(O)C2OS(=O)(=O)C3C2C13C
|
CC1C(O)C2OS(=O)(=O)C3C2C13C
| true
|
CC1C2CC(C)(C)C3C2C3(C)C1C
|
O=S1(=O)OC2CCC3C2C31
| 204.247
| 44.3486
| -0.2697
| 4
| 1
| 25
| 63.6
|
CC(C)C(=CS(=O)(=O)NO)C(C)C
|
CC(C)C(=CS(=O)(=O)NO)C(C)C
| true
|
CCC(C)(C)CC(C(C)C)C(C)C
| 207.295
| 51.601
| 1.4909
| 3
| 2
| 30
| 66.4
|
|
OCCC1OC1C1=C(N=NS1)C#N
|
N#Cc1nnsc1C1OC1CCO
| false
|
CCCC1CC1C1CCCC1CC
|
c1nnsc1C1CO1
| 197.219
| 43.9408
| 0.23208
| 6
| 1
| 20
| 82.33
|
CC1=C(CC#N)N=C(NC2CC2)S1
|
Cc1sc(NC2CC2)nc1CC#N
| false
|
CCCC1CC(CC2CC2)CC1C
|
c1csc(NC2CC2)n1
| 193.275
| 52.8127
| 2.0919
| 4
| 1
| 24
| 48.71
|
C=C1OC=CCOS(=O)(=O)NC=C1
|
C=C1C=CNS(=O)(=O)OCC=CO1
| false
|
CC1CCCCCC(C)(C)CCC1
|
C=C1C=CNS(=O)(=O)OCC=CO1
| 203.219
| 46.5125
| 0.4087
| 4
| 1
| 22
| 64.63
|
CC1CNN=CC11OC1S(C)(=O)=O
|
CC1CNN=CC12OC2S(C)(=O)=O
| false
|
CC1CCCCC12CC2C(C)(C)C
|
C1=NNCCC12CO2
| 204.251
| 48.1065
| -0.6488
| 5
| 1
| 25
| 71.06
|
COC1=C2N(NC1=O)SC(C)=C2N
|
COc1c(=O)[nH]n2sc(C)c(N)c12
| false
|
CCC1C(C)CC2CC(C)C(C)C21
|
O=c1cc2ccsn2[nH]1
| 199.235
| 51.5961
| 0.58832
| 5
| 2
| 22
| 72.52
|
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