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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1OCC2=C(C=CO1)C(=N)SN2
|
CC1OC=Cc2c([nH]sc2=N)CO1
| false
|
CC1CCCC2C(C)CCC2CC1
|
N=c1s[nH]c2c1C=COCOC2
| 198.247
| 48.8944
| 1.41917
| 4
| 2
| 23
| 58.1
|
C=CNC(=S)N1C2CC2ONC1=O
|
C=CNC(=S)N1C(=O)NOC2CC21
| false
|
CCCC(C)C1C(C)CCC2CC21
|
O=C1NOC2CC2N1
| 199.235
| 49.5794
| 0.1021
| 3
| 2
| 22
| 53.6
|
COC1=C(C)SC2=C1C(C)=CNO2
|
COc1c(C)sc2c1C(C)=CNO2
| false
|
CCC1C(C)CC2CCCC(C)C21
|
C1=Cc2ccsc2ON1
| 197.259
| 53.0227
| 2.32292
| 4
| 1
| 24
| 30.49
|
CC1=NSN=C1C1CC2NC1C2=O
|
Cc1nsnc1C1CC2NC1C2=O
| false
|
CC1CCCC1C1CC2CC1C2C
|
O=C1C2CC(c3cnsn3)C1N2
| 195.247
| 47.7227
| 0.24332
| 5
| 1
| 22
| 54.88
|
ON1CC(C(=C)CCC#N)S1(=O)=O
|
C=C(CCC#N)C1CN(O)S1(=O)=O
| false
|
CCCCC(C)C1CC(C)C1(C)C
|
O=S1(=O)CCN1
| 202.235
| 45.1873
| 0.24958
| 4
| 1
| 23
| 81.4
|
CN1NC(=S)NC2=CC3NC3C12C
|
CN1NC(=S)NC2=CC3NC3C21C
| false
|
CC1CC(C)C2(C)C(C1)CC1CC12
|
S=C1NNC2C(=CC3NC32)N1
| 196.279
| 53.8321
| -0.6925
| 3
| 3
| 25
| 49.24
|
CC=C1CC2NC2C2=CSC=C2C1
|
CC=C1Cc2cscc2C2NC2C1
| false
|
CCC1CC2CCCC2C2CC2C1
|
C=C1Cc2cscc2C2NC2C1
| 191.299
| 56.0617
| 2.6535
| 2
| 1
| 26
| 21.94
|
N=C1SN=C2OC3=C(C4CC3N4)N12
|
N=c1snc2oc3c(n12)C1CC3N1
| false
|
CC1CCC2CC3C4CC(C4)C3C12
|
N=c1snc2oc3c(n12)C1CC3N1
| 194.219
| 44.4244
| 0.55737
| 6
| 2
| 19
| 66.32
|
CC1(CS(O)(=O)=O)C2COC1C2N
|
CC1(CS(=O)(=O)O)C2COC1C2N
| false
|
CC1C2CCC1C2(C)CC(C)(C)C
|
C1OC2CC1C2
| 207.251
| 45.728
| -0.7636
| 4
| 2
| 26
| 89.62
|
C=CC1C=CC=CC2=CSC(=N)N12
|
C=CC1C=CC=Cc2csc(=N)n21
| false
|
CCC1CCCCC2CCC(C)C12
|
N=c1scc2n1CC=CC=C2
| 190.271
| 55.5717
| 2.33917
| 3
| 1
| 23
| 28.78
|
COC12CC(C1)(C#C)N(C)S2(=O)=O
|
C#CC12CC(OC)(C1)S(=O)(=O)N2C
| false
|
CCC12CC(CC)(C1)C(C)(C)C2C
|
O=S1(=O)NC2CC1C2
| 201.247
| 47.2208
| -0.2299
| 3
| 0
| 24
| 46.61
|
CC#CC=NNC(=S)N(O)CCO
|
CC#CC=NNC(=S)N(O)CCO
| true
|
CCCCCCC(C)C(C)CCC
| 201.251
| 53.254
| -0.4465
| 4
| 3
| 24
| 68.09
|
|
CC12OC1CC=CC2ONC(N)=S
|
CC12OC1CC=CC2ONC(N)=S
| true
|
CC(C)CCC1CCCC2CC12C
|
C1=CCC2OC2C1
| 200.263
| 51.8291
| 0.2372
| 3
| 2
| 25
| 59.81
|
CCN1C2C(OC=C2OC)S1(=O)=O
|
CCN1C2C(OC)=COC2S1(=O)=O
| false
|
CCC1CCC2C1C(CC)C2(C)C
|
O=S1(=O)NC2C=COC21
| 205.235
| 45.0528
| -0.1356
| 4
| 0
| 24
| 55.84
|
CNC(=S)NC1=NC2CNC2C1=C
|
C=C1C(NC(=S)NC)=NC2CNC12
| false
|
CCC(C)CC1CC2CCC2C1C
|
C=C1C=NC2CNC12
| 196.279
| 56.9471
| -0.611
| 3
| 3
| 25
| 48.45
|
CNNC(=O)C=CCC1=NSC=N1
|
CNNC(=O)C=CCc1ncsn1
| false
|
CCCC(C)CCCC1CCCC1
|
c1ncsn1
| 198.251
| 49.9554
| -0.1126
| 5
| 2
| 23
| 66.91
|
ON=C1C2(CNC2CS1(=O)=O)C#N
|
N#CC12CNC1CS(=O)(=O)C2=NO
| false
|
CCC1C(C)(C)CC2CCC21CC
|
N=C1C2CNC2CS1(=O)=O
| 201.207
| 42.845
| -1.31572
| 6
| 2
| 20
| 102.55
|
N=C1NC2=NSC=C2C11CC(=O)O1
|
N=C1Nc2nscc2C12CC(=O)O2
| false
|
CC1CC2(C1)C(C)CC1CCCC12
|
N=C1Nc2nscc2C12CC(=O)O2
| 195.203
| 45.8504
| 0.68807
| 5
| 2
| 18
| 75.07
|
NCCC1=NSC(=C1)C1=COC=C1
|
NCCc1cc(-c2ccoc2)sn1
| false
|
CCCC1CCC(C2CCCC2)C1
|
c1cc(-c2ccoc2)sn1
| 194.259
| 52.5744
| 1.9043
| 4
| 1
| 23
| 52.05
|
CC=CC1(C)C(C)S(=O)(=O)C1(C)O
|
CC=CC1(C)C(C)S(=O)(=O)C1(C)O
| true
|
CCCC1(C)C(C)C(C)(C)C1(C)C
|
O=S1(=O)CCC1
| 204.291
| 51.9266
| 1.0942
| 3
| 1
| 29
| 54.37
|
CC1CN2C1C(O)S(=O)(=O)CC2=O
|
CC1CN2C(=O)CS(=O)(=O)C(O)C12
| false
|
CC1CC(C)(C)C(C)C2C(C)CC12
|
O=C1CS(=O)(=O)CC2CCN12
| 205.235
| 44.4586
| -1.4199
| 4
| 1
| 24
| 74.68
|
CC1=C(C)C(CS(C)(=O)=O)=NOC1
|
CC1=C(C)C(CS(C)(=O)=O)=NOC1
| true
|
CC1CCCC(CC(C)(C)C)C1C
|
C1=CCON=C1
| 203.263
| 51.4718
| 0.7536
| 4
| 0
| 26
| 55.73
|
CC12CCS(=O)(=O)C1(CO)CNC2
|
CC12CCS(=O)(=O)C1(CO)CNC2
| true
|
CCC12CCCC1(C)CCC2(C)C
|
O=S1(=O)CCC2CNCC21
| 205.279
| 49.1973
| -0.8545
| 4
| 2
| 28
| 66.4
|
CCC(C=CC=C)S(=O)(=O)C#CC
|
C=CC=CC(CC)S(=O)(=O)C#CC
| false
|
CCCCC(CC)C(C)(C)CCC
| 198.287
| 55.7858
| 1.9028
| 2
| 0
| 27
| 34.14
|
|
CS(=O)(=O)CCCC1(CNC1)C=C
|
C=CC1(CCCS(C)(=O)=O)CNC1
| false
|
CCC1(CCCC(C)(C)C)CCC1
|
C1CNC1
| 203.307
| 54.4445
| 0.5868
| 3
| 1
| 30
| 46.17
|
NS(=O)(=O)C(=C)C1CC(=O)NC=N1
|
C=C(C1CC(=O)NC=N1)S(N)(=O)=O
| false
|
CC1CCCC(C(C)C(C)(C)C)C1
|
O=C1CCN=CN1
| 203.223
| 47.2869
| -1.2946
| 4
| 2
| 22
| 101.62
|
CC=C(C)C1=C(Cl)C(=O)C=C(C)N1
|
CC=C(C)c1[nH]c(C)cc(=O)c1Cl
| false
|
CCC(C)C1CC(C)CC(C)C1C
|
O=c1cc[nH]cc1
| 197.665
| 56.1347
| 2.75992
| 1
| 1
| 25
| 32.86
|
COC(C)(C=CN(O)C(N)=S)C#C
|
C#CC(C)(C=CN(O)C(N)=S)OC
| false
|
CCC(C)(CC)CCC(C)C(C)C
| 200.263
| 53.7979
| 0.4732
| 3
| 2
| 25
| 58.72
|
|
OC1CC1C1=CC=C(Cl)C=NC1=O
|
O=c1ncc(Cl)ccc1C1CC1O
| false
|
CC1CCC(C)C(C2CC2C)CC1
|
O=c1nccccc1C1CC1
| 197.621
| 48.8818
| 0.9434
| 3
| 1
| 21
| 50.19
|
NC(=O)CCC1NC2CC2S1(=O)=O
|
NC(=O)CCC1NC2CC2S1(=O)=O
| true
|
CC(C)CCC1CC2CC2C1(C)C
|
O=S1(=O)CNC2CC21
| 204.251
| 46.4649
| -1.2631
| 4
| 2
| 25
| 89.26
|
CC1(C)C2C1(NCS2(=O)=O)C1CN1
|
CC1(C)C2C1(C1CN1)NCS2(=O)=O
| false
|
CC1(C)CCC2(C3CC3)C1C2(C)C
|
O=S1(=O)CNC2(C3CN3)CC21
| 202.279
| 49.0132
| -0.9191
| 4
| 2
| 27
| 68.11
|
CCC(=O)NC(=S)NC1CCC=C1
|
CCC(=O)NC(=S)NC1C=CCC1
| false
|
CCC(C)CC(C)CC1CCCC1
|
C1=CCCC1
| 198.291
| 56.3294
| 1.1057
| 2
| 2
| 27
| 41.13
|
NC1=CSN=C1C=C(CC#N)C#C
|
C#CC(=Cc1nscc1N)CC#N
| false
|
CCCC(CC)CC1CCCC1C
|
c1cnsc1
| 189.243
| 53.5664
| 1.65558
| 4
| 1
| 20
| 62.7
|
CC1CC(C)=CN(O)C(=S)NC1=N
|
CC1=CN(O)C(=S)NC(=N)C(C)C1
| false
|
CC1CC(C)C(C)CC(C)C(C)C1
|
N=C1CCC=CNC(=S)N1
| 199.279
| 54.6239
| 1.47297
| 3
| 3
| 26
| 59.35
|
NC(=S)N1CC(C=N1)C1(CN1)C#N
|
N#CC1(C2C=NN(C(N)=S)C2)CN1
| false
|
CCC1(C2CCC(C(C)C)C2)CC1
|
C1=NNCC1C1CN1
| 195.251
| 51.8201
| -0.98682
| 4
| 2
| 22
| 87.35
|
CC1CNC(=S)N(O)C2CC1(O)C2
|
CC1CNC(=S)N(O)C2CC1(O)C2
| true
|
CC1CCC(C)C2(C)CC(C2)C1C
|
S=C1NCCC2CC(C2)N1
| 202.279
| 51.362
| 0.0953
| 3
| 3
| 27
| 55.73
|
CC12CC=CC(O1)S(=O)(=O)NCC2
|
CC12CC=CC(O1)S(=O)(=O)NCC2
| true
|
CC12CCCC(C1)C(C)(C)CCC2
|
O=S1(=O)NCCC2CC=CC1O2
| 203.263
| 48.5745
| 0.3708
| 3
| 1
| 26
| 55.4
|
NN=C1SN=CN1C(=O)C1CCC1
|
NN=c1sncn1C(=O)C1CCC1
| false
|
CCC1CCCC1C(C)C1CCC1
|
N=c1sncn1C(=O)C1CCC1
| 198.251
| 47.8219
| 0.1593
| 6
| 1
| 23
| 73.27
|
CC=NN=C(CO)NC(=S)N1CC1
|
CC=NN=C(CO)NC(=S)N1CC1
| true
|
CCCCC(CC)CC(C)C1CC1
|
C1CN1
| 200.267
| 55.9935
| -0.427
| 4
| 2
| 25
| 59.99
|
COC(=C)C(O)C1=CC(Cl)=CN1C
|
C=C(OC)C(O)c1cc(Cl)cn1C
| false
|
CCC(C)C(C)C1CC(C)CC1C
|
c1cc[nH]c1
| 201.653
| 51.5318
| 1.872
| 3
| 1
| 25
| 34.39
|
CC1OC2=C(COCC1=O)SN=N2
|
CC1Oc2nnsc2COCC1=O
| false
|
CC1CCCC2CCCC2CC1C
|
O=C1COCc2snnc2OC1
| 200.219
| 44.662
| 0.4047
| 6
| 0
| 21
| 61.31
|
CCC(=C)C1(CCOS1(=O)=O)OC
|
C=C(CC)C1(OC)CCOS1(=O)=O
| false
|
CCC(C)C1(CC)CCCC1(C)C
|
O=S1(=O)CCCO1
| 206.263
| 48.6598
| 1.0454
| 4
| 0
| 27
| 52.6
|
CC12CN1NC(=S)N1N=COCC21
|
CC12CN1NC(=S)N1N=COCC12
| false
|
CC1CC2CC2(C)C2CCCCC12
|
S=C1NN2CC2C2COC=NN12
| 198.251
| 50.9157
| -0.4921
| 4
| 1
| 23
| 39.87
|
NC1CCC1C(C=C)C1=NSC=N1
|
C=CC(c1ncsn1)C1CCC1N
| false
|
CCC(C1CCCC1)C1CCC1C
|
c1nc(CC2CCC2)ns1
| 195.291
| 53.5464
| 1.545
| 4
| 1
| 26
| 51.8
|
NCC1CC1(O)C1NS(=O)(=O)C=C1
|
NCC1CC1(O)C1C=CS(=O)(=O)N1
| false
|
CCC1CC1(C)C1CCC(C)(C)C1
|
O=S1(=O)C=CC(C2CC2)N1
| 204.251
| 47.0947
| -1.4886
| 4
| 3
| 25
| 92.42
|
NC1C=C(OS1(=O)=O)C#CCCO
|
NC1C=C(C#CCCO)OS1(=O)=O
| false
|
CCCCCC1CC(C)C(C)(C)C1
|
O=S1(=O)CC=CO1
| 203.219
| 45.542
| -1.0991
| 5
| 2
| 22
| 89.62
|
CCN1C(CO)=NC2=C1NC=C2Cl
|
CCn1c(CO)nc2c(Cl)c[nH]c21
| false
|
CCC1CC2C(C)CCC2C1CC
|
c1cc2nc[nH]c2[nH]1
| 199.641
| 50.6905
| 1.53
| 3
| 2
| 23
| 53.84
|
CCC1(O)C=C(C)C2=C1SC=C2C
|
CCC1(O)C=C(C)c2c(C)csc21
| false
|
CCC1(C)CC(C)C2C(C)CCC21
|
C1=Cc2ccsc2C1
| 194.299
| 56.8948
| 3.07102
| 2
| 1
| 27
| 20.23
|
CCC#CC1=CSC=C1N(N)C=O
|
CCC#Cc1cscc1N(N)C=O
| false
|
CCCCC1CCCC1C(C)CC
|
c1ccsc1
| 194.259
| 54.2184
| 1.3461
| 3
| 1
| 23
| 46.33
|
CC1=C(CC2=CSC=N2)OC(=N)N1
|
Cc1[nH]c(=N)oc1Cc1cscn1
| false
|
CC1CC(C)C(CC2CCCC2)C1
|
N=c1[nH]cc(Cc2cscn2)o1
| 195.247
| 48.5704
| 1.44289
| 4
| 2
| 22
| 65.67
|
NC=C(C=O)N1C(=C)C=CS1(=O)=O
|
C=C1C=CS(=O)(=O)N1C(C=O)=CN
| false
|
CCC(CC)C1C(C)CCC1(C)C
|
C=C1C=CS(=O)(=O)N1
| 200.219
| 47.3732
| -0.3418
| 4
| 1
| 21
| 80.47
|
O=S1(=O)COC2C=NNC3CCC123
|
O=S1(=O)COC2C=NNC3CCC321
| false
|
CC1(C)CCC2CCCC3CCC231
|
O=S1(=O)COC2C=NNC3CCC321
| 202.235
| 46.0405
| -0.7523
| 5
| 1
| 23
| 67.76
|
O=C1OC2C1S(=O)(=O)C1=C2NN=N1
|
O=C1OC2c3[nH]nnc3S(=O)(=O)C12
| false
|
CC1CC2C3CCCC3C(C)(C)C12
|
O=C1OC2c3[nH]nnc3S(=O)(=O)C12
| 201.163
| 36.1895
| -1.4415
| 6
| 1
| 16
| 102.01
|
CCC(N)C1C(N)C1C1=NSN=C1
|
CCC(N)C1C(N)C1c1cnsn1
| false
|
CCC(C)C1C(C)C1C1CCCC1
|
c1nsnc1C1CC1
| 198.295
| 52.3818
| 0.3161
| 5
| 2
| 27
| 77.82
|
CN=C1N(C)SC2=C1C=C(C)C2O
|
CN=c1c2c(sn1C)C(O)C(C)=C2
| false
|
CCC1C(C)CC2C(C)C(C)CC12
|
N=c1[nH]sc2c1C=CC2
| 196.275
| 53.3878
| 1.0674
| 4
| 1
| 25
| 37.52
|
CC1=C(Cl)C(Cl)=C(C(N)C=C)N1O
|
C=CC(N)c1c(Cl)c(Cl)c(C)n1O
| false
|
CCC(C)C1C(C)C(C)C(C)C1C
|
c1cc[nH]c1
| 221.087
| 53.4989
| 2.52642
| 3
| 2
| 23
| 51.18
|
CC1=NN2C=NNCC(O)C2=C1Cl
|
Cc1nn2c(c1Cl)C(O)CNN=C2
| false
|
CC1CC2CCCCC(C)C2C1C
|
C1=NNCCc2ccnn21
| 200.629
| 48.8265
| 0.27292
| 5
| 2
| 22
| 62.44
|
C=NN1C(=N)CC(C2CO2)S1(=O)=O
|
C=NN1C(=N)CC(C2CO2)S1(=O)=O
| true
|
CCC1C(C)CC(C2CC2)C1(C)C
|
N=C1CC(C2CO2)S(=O)(=O)N1
| 203.223
| 46.1795
| -0.61783
| 5
| 1
| 22
| 86.12
|
NC1=C(C(=O)C#C)S(=O)(=O)C2OC12
|
C#CC(=O)C1=C(N)C2OC2S1(=O)=O
| false
|
CCC(C)C1C(C)C2CC2C1(C)C
|
O=S1(=O)C=CC2OC21
| 199.187
| 42.6342
| -1.4877
| 5
| 1
| 18
| 89.76
|
OC1C2N=CNC3C2OC3S1(=O)=O
|
O=S1(=O)C(O)C2N=CNC3C2OC31
| false
|
CC1C2CCCC3C2CC3C1(C)C
|
O=S1(=O)CC2N=CNC3C2OC31
| 204.207
| 42.7913
| -2.1732
| 6
| 2
| 21
| 87.99
|
CCC1=C(ONC=O)SC(CN)=N1
|
CCc1nc(CN)sc1ONC=O
| false
|
CCCCC1CC(CC)CC1CC
|
c1cscn1
| 201.251
| 49.2111
| 0.204
| 5
| 2
| 24
| 77.24
|
COC1=C(CC(C)=CC)SC(C)=C1
|
CC=C(C)Cc1sc(C)cc1OC
| false
|
CCC(C)CC1CC(C)CC1CC
|
c1ccsc1
| 196.315
| 58.743
| 3.57382
| 2
| 0
| 29
| 9.23
|
CC=C(C)C(=C)C(N)CS(N)(=O)=O
|
C=C(C(C)=CC)C(N)CS(N)(=O)=O
| false
|
CCC(C)C(C)C(C)CC(C)(C)C
| 204.295
| 54.5206
| 0.1246
| 3
| 2
| 29
| 86.18
|
|
O=CCN=CN1CC=CS(=O)(=O)C1
|
O=CCN=CN1CC=CS(=O)(=O)C1
| true
|
CCCCCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCNC1
| 202.235
| 49.0558
| -0.5848
| 4
| 0
| 23
| 66.81
|
N=C1SNC2=C1C1NC3CNC3C21
|
N=c1s[nH]c2c1C1NC3CNC3C21
| false
|
CC1CCC2C1C1CC3CCC3C21
|
N=c1s[nH]c2c1C1NC3CNC3C21
| 194.263
| 48.7208
| -0.36243
| 4
| 4
| 23
| 63.7
|
C=C1CN2C3CC4NC13S(=O)(=O)C24
|
C=C1CN2C3CC4NC13S(=O)(=O)C42
| false
|
CC1CC2C3C4CC2C1(C4)C3(C)C
|
C=C1CN2C3CC4NC13S(=O)(=O)C42
| 198.247
| 46.6135
| -0.9469
| 4
| 1
| 23
| 49.41
|
COCCN(OC)C(=S)N(O)C=C
|
C=CN(O)C(=S)N(CCOC)OC
| false
|
CCCCC(CC)C(C)C(C)CC
| 206.267
| 52.0115
| 0.6158
| 4
| 1
| 27
| 45.17
|
|
CCN(C1=NCC(N)C1)S(N)(=O)=O
|
CCN(C1=NCC(N)C1)S(N)(=O)=O
| true
|
CCC(C1CCC(C)C1)C(C)(C)C
|
C1=NCCC1
| 206.271
| 50.3816
| -1.3587
| 4
| 2
| 27
| 101.78
|
CC=C1CC(CO)C(=N)N1C(N)=S
|
CC=C1CC(CO)C(=N)N1C(N)=S
| true
|
CCC1CC(CC)C(C(C)C)C1C
|
C=C1CCC(=N)N1
| 199.279
| 55.3009
| 0.42527
| 3
| 3
| 26
| 73.34
|
CC1=C(N)N(O)C(=N1)S(=O)(=O)C#C
|
C#CS(=O)(=O)c1nc(C)c(N)n1O
| false
|
CCC(C)(C)C1CC(C)C(C)C1C
|
c1c[nH]cn1
| 201.207
| 44.5797
| -0.62458
| 6
| 2
| 20
| 98.21
|
CC(=CC(=NO)C#C)C1=NSN=N1
|
C#CC(C=C(C)c1nnsn1)=NO
| false
|
CCC(CC)CC(C)C1CCCC1
|
c1nnsn1
| 194.219
| 49.4095
| 0.7998
| 6
| 1
| 19
| 71.26
|
NC1CNC(=S)NN=CC11CC1O
|
NC1CNC(=S)NN=CC12CC2O
| false
|
CC1CCCC2(CC2C)C(C)CC1
|
S=C1NCCC2(C=NN1)CC2
| 200.267
| 53.2606
| -1.4718
| 4
| 4
| 25
| 82.67
|
NC(=S)N1CC2CC2N(C=O)C1=C
|
C=C1N(C(N)=S)CC2CC2N1C=O
| false
|
CCC1C(C)C(C(C)C)CC2CC21
|
C=C1NCC2CC2N1
| 197.263
| 52.4294
| -0.1363
| 2
| 1
| 24
| 49.57
|
CCN=CN1N2CC2C2=CSC=C12
|
CCN=CN1c2cscc2C2CN21
| false
|
CCCCC1C2CCCC2C2CC12
|
c1scc2c1NN1CC21
| 193.275
| 55.278
| 1.888
| 3
| 0
| 24
| 18.61
|
CC1(C)C2CC2C2=CSC=C2C1N
|
CC1(C)C(N)c2cscc2C2CC21
| false
|
CC1C2CCCC2C2CC2C1(C)C
|
c1scc2c1CCC1CC21
| 193.315
| 55.8764
| 2.8912
| 2
| 1
| 28
| 26.02
|
CN1C(SC(C#C)=C1NC=O)=NN
|
C#Cc1sc(=NN)n(C)c1NC=O
| false
|
CCCC1C(CC)CC(CC)C1C
|
N=c1[nH]ccs1
| 196.235
| 50.6621
| -0.5894
| 5
| 2
| 21
| 72.41
|
CC1CC2=NOCS(=O)(=O)CC2=C1
|
CC1C=C2CS(=O)(=O)CON=C2C1
| false
|
CC1CC2CCCC(C)(C)CC2C1
|
O=S1(=O)CON=C2CCC=C2C1
| 201.247
| 49.0378
| 0.7111
| 4
| 0
| 24
| 55.73
|
NC(=S)NOC1=CC=C2COC2=N1
|
NC(=S)NOc1ccc2c(n1)OC2
| false
|
CC(C)CCC1CCC2CCC2C1
|
c1cnc2c(c1)CO2
| 197.219
| 49.1181
| 0.101
| 4
| 2
| 20
| 69.4
|
NCCC(N)(C1CN1)C1=CC=NS1
|
NCCC(N)(c1ccns1)C1CN1
| false
|
CCCC(C)(C1CCCC1)C1CC1
|
c1cc(CC2CN2)sn1
| 198.295
| 53.4415
| -0.3823
| 5
| 3
| 27
| 86.87
|
CN1CC2=C(CO)SC(=N)N2N=C1
|
CN1C=Nn2c(c(CO)sc2=N)C1
| false
|
CCC1CC(C)C2CCC(C)CC12
|
N=c1scc2n1N=CNC2
| 198.251
| 49.4435
| -0.24183
| 6
| 2
| 23
| 64.61
|
C1CC2CC3C1N3C1=C(C2)SC=N1
|
c1nc2c(s1)CC1CCC3C(C1)N23
| false
|
C1CC2CC3CCC4C(C3)C4C2C1
|
c1nc2c(s1)CC1CCC3C(C1)N23
| 192.287
| 53.214
| 2.0565
| 3
| 0
| 25
| 15.9
|
CN1C=C(Cl)C2=C1CC1CC1NC2
|
Cn1cc(Cl)c2c1CC1CC1NC2
| false
|
CC1CC(C)C2CC3CC3CCC12
|
c1cc2c([nH]1)CC1CC1NC2
| 196.681
| 52.8617
| 1.7127
| 2
| 1
| 26
| 16.96
|
CC1=C2C(NN1N)=NC1=C2C=CS1
|
Cc1c2c3ccsc3nc-2[nH]n1N
| false
|
CC1CC2CC3CCCC3C2C1C
|
c1cc2c3c[nH][nH]c-3nc2s1
| 192.247
| 53.4701
| 1.55292
| 4
| 2
| 21
| 59.63
|
C1ON=CNC2C1C2C1=NC=NS1
|
C1=NOCC2C(N1)C2c1ncns1
| false
|
C1CCC2C(CC1)C2C1CCCC1
|
C1=NOCC2C(N1)C2c1ncns1
| 196.235
| 47.5077
| 0.1832
| 6
| 1
| 21
| 59.4
|
CCC1N=C(N)C2C(O)C2S1(=O)=O
|
CCC1N=C(N)C2C(O)C2S1(=O)=O
| true
|
CCC1CC(C)C2C(C)C2C1(C)C
|
O=S1(=O)CN=CC2CC21
| 204.251
| 47.906
| -1.1326
| 5
| 2
| 25
| 92.75
|
CC1C2CC3N1C3(C2=C)S(N)(=O)=O
|
C=C1C2CC3N(C2C)C13S(N)(=O)=O
| false
|
CC1C2CC3C1C3(C(C)(C)C)C2C
|
C=C1C2CC3C1N3C2
| 200.263
| 48.1742
| -0.3664
| 3
| 1
| 25
| 63.17
|
CC1=CN2C=C(CC=O)SC2=C1N
|
Cc1cn2cc(CC=O)sc2c1N
| false
|
CCCC1CC2CC(C)C(C)C2C1
|
c1cc2sccn2c1
| 194.259
| 54.1914
| 1.63282
| 4
| 1
| 23
| 47.5
|
NC12COCC1C(NS2(=O)=O)C#C
|
C#CC1NS(=O)(=O)C2(N)COCC12
| false
|
CCC1CC(C)(C)C2(C)CCCC12
|
O=S1(=O)NCC2COCC21
| 202.235
| 45.9039
| -1.7774
| 4
| 2
| 23
| 81.42
|
CN1CC(CN)C=C(C)N(O)C1=S
|
CC1=CC(CN)CN(C)C(=S)N1O
| false
|
CCC1CC(C)C(C)C(C)C(C)C1
|
S=C1NC=CCCN1
| 201.295
| 55.1549
| 0.3866
| 3
| 2
| 28
| 52.73
|
CC(C#C)C1=NSC(=N1)C1CC1N
|
C#CC(C)c1nsc(C2CC2N)n1
| false
|
CCC(C)C1CCC(C2CC2C)C1
|
c1nsc(C2CC2)n1
| 193.275
| 52.4904
| 1.0894
| 4
| 1
| 24
| 51.8
|
OC1=CN=C(CC(NN=C)C=C)S1
|
C=CC(Cc1ncc(O)s1)NN=C
| false
|
CCCC(CC)CC1CCC(C)C1
|
c1cscn1
| 197.263
| 54.1525
| 1.151
| 5
| 2
| 24
| 57.51
|
CC1=C(N)C=C(CN)N1S(C)(=O)=O
|
Cc1c(N)cc(CN)n1S(C)(=O)=O
| false
|
CCC1CC(C)C(C)C1C(C)(C)C
|
c1cc[nH]c1
| 203.267
| 51.7146
| -0.35488
| 5
| 2
| 26
| 91.11
|
NC=C1CCC2(CO2)CCS1(=O)=O
|
NC=C1CCC2(CCS1(=O)=O)CO2
| false
|
CCC1CCC2(CC2)CCC1(C)C
|
C=C1CCC2(CCS1(=O)=O)CO2
| 203.263
| 48.5912
| 0.1542
| 4
| 1
| 26
| 72.69
|
OC12COS(=O)(=O)OC1CC1CC21
|
O=S1(=O)OCC2(O)C(CC3CC32)O1
| false
|
CC1(C)CCC2(C)C(CC3CC32)C1
|
O=S1(=O)OCC2C(CC3CC32)O1
| 206.219
| 40.9086
| -0.5825
| 5
| 1
| 23
| 72.83
|
CCOC1=CC(=NS1)C(N)C#CC
|
CC#CC(N)c1cc(OCC)sn1
| false
|
CCCC1CCC(C(C)CCC)C1
|
c1cnsc1
| 196.275
| 53.6614
| 1.5649
| 4
| 1
| 25
| 48.14
|
CC1CC=C(C)COS(=O)(=O)C1C
|
CC1=CCC(C)C(C)S(=O)(=O)OC1
| false
|
CC1CCC(C)C(C)C(C)(C)CC1
|
O=S1(=O)CCCC=CCO1
| 204.291
| 51.8718
| 1.7074
| 3
| 0
| 29
| 43.37
|
CC1OC2C1NC1CS(=O)(=O)C21O
|
CC1OC2C1NC1CS(=O)(=O)C12O
| false
|
CC1CC2C1CC1CC(C)(C)C12C
|
O=S1(=O)CC2NC3COC3C21
| 205.235
| 43.7833
| -1.7689
| 5
| 2
| 24
| 75.63
|
CNCC1=CCC(CO)S(=O)(=O)C1
|
CNCC1=CCC(CO)S(=O)(=O)C1
| true
|
CCCC1CCC(CC)C(C)(C)C1
|
O=S1(=O)CC=CCC1
| 205.279
| 51.2873
| -0.6884
| 4
| 2
| 28
| 66.4
|
ONC(=N)C1CC2=C(Cl)C=NC=C12
|
N=C(NO)C1Cc2c(Cl)cncc21
| false
|
CCC(C)C1CC2C(C)CCCC12
|
c1cc2c(cn1)CC2
| 197.625
| 48.3409
| 1.33077
| 3
| 3
| 21
| 69
|
CC1(O)C2OC2C(CS1(=O)=O)C#N
|
CC1(O)C2OC2C(C#N)CS1(=O)=O
| false
|
CCC1CC(C)(C)C(C)(C)C2CC12
|
O=S1(=O)CCC2OC2C1
| 203.219
| 42.1746
| -0.96952
| 5
| 1
| 22
| 90.69
|
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