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=COC2COCC2S(=O)(=O)N1
|
CC1=COC2COCC2S(=O)(=O)N1
| true
|
CC1CCC2CCCC2C(C)(C)C1
|
O=S1(=O)NC=COC2COCC21
| 205.235
| 45.2925
| -0.4353
| 4
| 1
| 24
| 64.63
|
O=S1(=O)NNC2CC2(CC#C)ON1
|
C#CCC12CC1NNS(=O)(=O)NO2
| false
|
CCCC12CCC(C)(C)CCC1C2
|
O=S1(=O)NNC2CC2ON1
| 203.223
| 43.9979
| -1.6054
| 4
| 3
| 22
| 79.46
|
N=CN1CC2=C(O1)C1=C(OCC1)S2
|
N=CN1Cc2sc3c(c2O1)CCO3
| false
|
CCC1CC2CC3CCCC3C2C1
|
C1Cc2c(sc3c2ONC3)O1
| 196.231
| 48.4727
| 1.39947
| 4
| 1
| 21
| 45.55
|
CC1COC(CNNC(=S)NN)C1
|
CC1COC(CNNC(=S)NN)C1
| true
|
CCC(C)CCCC1CCC(C)C1
|
C1CCOC1
| 204.299
| 54.5805
| -0.7462
| 4
| 4
| 29
| 71.34
|
CC12CCNN=C1C1=C(O2)N=NS1
|
CC12CCNN=C1c1snnc1O2
| false
|
CC12CCCCC1C1CCCC1C2
|
C1CC2Oc3nnsc3C2=NN1
| 196.235
| 48.0987
| 0.3866
| 6
| 1
| 21
| 59.4
|
ClC1=CC2=C(C3NC3C2)C(=C1)C#N
|
N#Cc1cc(Cl)cc2c1C1NC1C2
| false
|
CCC1CC(C)CC2CC3CC3C12
|
c1ccc2c(c1)CC1NC21
| 190.633
| 49.5357
| 1.78068
| 2
| 1
| 20
| 45.73
|
CN=C1NC(C)=C(O1)C1=CSC=C1
|
CN=c1[nH]c(C)c(-c2ccsc2)o1
| false
|
CCC1CC(C)C(C2CCCC2)C1
|
N=c1[nH]cc(-c2ccsc2)o1
| 194.259
| 52.5957
| 2.17512
| 3
| 1
| 23
| 41.29
|
CCOC1=C2N(SC=C2C#N)C=N1
|
CCOc1ncn2scc(C#N)c12
| false
|
CCCC1CCC2CCC(CC)C12
|
c1cc2cncn2s1
| 193.231
| 48.953
| 1.66618
| 5
| 0
| 20
| 50.32
|
CNC(=S)N1NC2(CC1C2)C(O)=O
|
CNC(=S)N1NC2(C(=O)O)CC1C2
| false
|
CCC(C)C1CC2(C(C)C)CC1C2
|
C1C2CC1NN2
| 201.251
| 50.0212
| -0.7033
| 3
| 3
| 24
| 64.6
|
CC(C#C)C1=C2C(O)CNC2=NS1
|
C#CC(C)c1snc2c1C(O)CN2
| false
|
CCC(C)C1CCC2CCC(C)C21
|
c1snc2c1CCN2
| 194.259
| 52.8115
| 1.3387
| 4
| 2
| 23
| 45.15
|
CN(N=C)C(=S)NC1(CNC1)C#N
|
C=NN(C)C(=S)NC1(C#N)CNC1
| false
|
CCC(C)C(C)CC1(CC)CCC1
|
C1CNC1
| 197.267
| 54.2594
| -0.72612
| 4
| 2
| 24
| 63.45
|
NC(=O)C1=C2SC=C(C#C)C2=NN1
|
C#Cc1csc2c(C(N)=O)[nH]nc12
| false
|
CCC1CCC2C(C(C)C)CCC12
|
c1cc2n[nH]cc2s1
| 191.215
| 50.4236
| 0.7046
| 3
| 2
| 18
| 71.77
|
CC1=C2SC(C=O)=C(C=C)C2=NO1
|
C=Cc1c(C=O)sc2c(C)onc12
| false
|
CCC1CC2C(C)CCC2C1CC
|
c1cc2nocc2s1
| 193.227
| 52.1015
| 2.65322
| 4
| 0
| 20
| 43.1
|
CC1=CC(CS(C)(=O)=O)=C(C)C1=O
|
CC1=CC(CS(C)(=O)=O)=C(C)C1=O
| true
|
CC1CC(CC(C)(C)C)C(C)C1C
|
O=C1C=CC=C1
| 200.259
| 51.1748
| 0.8765
| 3
| 0
| 25
| 51.21
|
COC(C)OC1=NC=C(NC=O)S1
|
COC(C)Oc1ncc(NC=O)s1
| false
|
CCCC1CCC(CC(C)CC)C1
|
c1cscn1
| 202.235
| 48.8997
| 1.0826
| 5
| 1
| 23
| 60.45
|
CC1OC2(CCNNC2=O)S1(=O)=O
|
CC1OC2(CCNNC2=O)S1(=O)=O
| true
|
CC1CC2(CCCCC2C)C1(C)C
|
O=C1NNCCC12OCS2(=O)=O
| 206.223
| 42.9602
| -1.5018
| 5
| 2
| 23
| 84.5
|
COCCS(=O)(=O)C#CC(O)C=O
|
COCCS(=O)(=O)C#CC(O)C=O
| true
|
CCCCC(C)(C)CCC(C)CC
| 206.219
| 45.5096
| -1.4317
| 5
| 1
| 23
| 80.67
|
|
CC1(C)C(=C)C=CC(=O)NS1(=O)=O
|
C=C1C=CC(=O)NS(=O)(=O)C1(C)C
| false
|
CC1CCC(C)C(C)(C)C(C)(C)C1
|
C=C1C=CC(=O)NS(=O)(=O)C1
| 201.247
| 49.4215
| 0.337
| 3
| 1
| 24
| 63.24
|
CN1NC(CN)CC=CN(C)C1=S
|
CN1C=CCC(CN)NN(C)C1=S
| false
|
CCC1CCCC(C)C(C)C(C)C1
|
S=C1NC=CCCNN1
| 200.311
| 57.8591
| -0.1158
| 3
| 2
| 29
| 44.53
|
NCCCNCC1=CCNC(=S)N1
|
NCCCNCC1=CCNC(=S)N1
| true
|
CCCCCCC1CCCC(C)C1
|
S=C1NC=CCN1
| 200.311
| 58.3605
| -0.7136
| 3
| 4
| 29
| 62.11
|
ON=CC(O)C1=C(C=C)C(=O)NS1
|
C=Cc1c(C(O)C=NO)s[nH]c1=O
| false
|
CCCC(C)C1CCC(C)C1CC
|
O=c1ccs[nH]1
| 200.219
| 50.269
| 0.5728
| 5
| 3
| 21
| 85.68
|
O=S1(=O)NCC11N=CNC1CC#N
|
N#CCC1NC=NC12CNS2(=O)=O
| false
|
CCCC1CCCC12CCC2(C)C
|
O=S1(=O)NCC12CNC=N2
| 200.223
| 45.2992
| -1.47052
| 5
| 2
| 21
| 94.35
|
CC1NCCN(O)C(=N)CS1(=O)=O
|
CC1NCCN(O)C(=N)CS1(=O)=O
| true
|
CC1CCCC(C)C(C)(C)CC1C
|
N=C1CS(=O)(=O)CNCCN1
| 207.255
| 47.4707
| -0.98113
| 5
| 3
| 26
| 93.49
|
CC1CC2=C(N1)C1CC1OS2(=O)=O
|
CC1CC2=C(N1)C1CC1OS2(=O)=O
| true
|
CC1CC2C3CC3CC(C)(C)C2C1
|
O=S1(=O)OC2CC2C2=C1CCN2
| 201.247
| 46.1405
| 0.3283
| 4
| 1
| 24
| 55.4
|
OC1=C(CC2CCNC2)C(=O)SN1
|
O=c1s[nH]c(O)c1CC1CCNC1
| false
|
CC1CCC(C)C1CC1CCCC1
|
O=c1s[nH]cc1CC1CCNC1
| 200.263
| 51.2852
| 0.294
| 4
| 3
| 25
| 65.12
|
CC(C)=CCCC1=C(N)SC=C1O
|
CC(C)=CCCc1c(O)csc1N
| false
|
CC(C)CCCC1C(C)CCC1C
|
c1ccsc1
| 197.303
| 58.1482
| 2.9347
| 3
| 2
| 28
| 46.25
|
O=S1(=O)CC2CN3CCC3C1CO2
|
O=S1(=O)CC2CN3CCC3C1CO2
| true
|
CC1(C)CC2CCC1C1CCC1C2
|
O=S1(=O)CC2CN3CCC3C1CO2
| 203.263
| 47.2928
| -0.7435
| 4
| 0
| 26
| 46.61
|
CC1C2C3C2N(C)C=NC3S1(=O)=O
|
CC1C2C3C2N(C)C=NC3S1(=O)=O
| true
|
CC1CCC2C3C1C3C(C)C2(C)C
|
O=S1(=O)CC2C3NC=NC1C23
| 200.263
| 49.1928
| -0.2823
| 4
| 0
| 25
| 49.74
|
COCC12CCC(C1O2)S(O)(=O)=O
|
COCC12CCC(S(=O)(=O)O)C1O2
| false
|
CCCC12CCC(C(C)(C)C)C1C2
|
C1CC2OC2C1
| 208.235
| 44.0506
| -0.1794
| 4
| 1
| 25
| 76.13
|
CCOCC1CNNC(=S)NC1=C
|
C=C1NC(=S)NNCC1COCC
| false
|
CCCCC1CCCC(C)CC1C
|
C=C1CCNNC(=S)N1
| 201.295
| 55.9951
| 0.1351
| 3
| 3
| 28
| 45.32
|
CC(=N)N=C1SC=C2N=C(C)SN12
|
CC(=N)N=c1scc2nc(C)sn12
| false
|
CC(C)CC1CCC2CC(C)CC12
|
N=c1scc2ncsn12
| 212.303
| 54.6467
| 1.66359
| 5
| 1
| 21
| 53.51
|
CC(C)(C)OCCOC1=NN=CS1
|
CC(C)(C)OCCOc1nncs1
| false
|
CC(C)(C)CCCCC1CCCC1
|
c1nncs1
| 202.279
| 51.109
| 1.732
| 5
| 0
| 27
| 44.24
|
NN=C1OC=C(Cl)C2=C1C1CC2C1
|
NN=c1occ(Cl)c2c1C1CC2C1
| false
|
CCC1CCC(C)C2C3CC(C3)C12
|
N=c1occc2c1C1CC2C1
| 196.637
| 48.1844
| 1.682
| 3
| 1
| 22
| 51.52
|
NCC1=C(O)C2=C(CNN=CC2)S1
|
NCc1sc2c(c1O)CC=NNC2
| false
|
CCC1CC2CCCCCC2C1C
|
C1=NNCc2sccc2C1
| 197.263
| 52.9109
| 0.5439
| 5
| 3
| 24
| 70.64
|
CC1C2CC=CC1(C#N)N2C(N)=S
|
CC1C2CC=CC1(C#N)N2C(N)=S
| true
|
CCC12CCCC(C1C)C2C(C)C
|
C1=CC2CC(C1)N2
| 193.275
| 53.6774
| 0.77258
| 2
| 1
| 24
| 53.05
|
CN1CC2=C(C1)C1=NSC=C1C=N2
|
CN1Cc2ncc3csnc3c2C1
| false
|
CC1CC2CCC3CCCC3C2C1
|
c1nc2c(c3nscc13)CNC2
| 191.259
| 52.586
| 1.6367
| 4
| 0
| 22
| 29.02
|
CC1CN2CC3(CCC2C3)S1(=O)=O
|
CC1CN2CC3(CCC2C3)S1(=O)=O
| true
|
CC1CC2CC3(CCC2C3)C1(C)C
|
O=S1(=O)CCN2CC13CCC2C3
| 201.291
| 50.3248
| 0.4102
| 3
| 0
| 28
| 37.38
|
CC=C(CN)N(C1CC1N)C(N)=S
|
CC=C(CN)N(C(N)=S)C1CC1N
| false
|
CCC(CC)C(C(C)C)C1CC1C
|
C1CC1
| 200.311
| 57.8162
| -0.5059
| 3
| 3
| 29
| 81.3
|
CC1OC1C(=O)CC1=CSC=C1C
|
Cc1cscc1CC(=O)C1OC1C
| false
|
CC1CCCC1CC(C)C1CC1C
|
O=C(Cc1ccsc1)C1CO1
| 196.271
| 52.102
| 1.95542
| 3
| 0
| 25
| 29.6
|
CC(C)CNC(=S)N(C)CCC#N
|
CC(C)CNC(=S)N(C)CCC#N
| true
|
CCCCC(C)C(C)CCC(C)C
| 199.323
| 58.2987
| 1.36238
| 2
| 1
| 30
| 39.06
|
|
C=C(CC1CC1)C1=CSC=C1C#C
|
C#Cc1cscc1C(=C)CC1CC1
| false
|
CCC1CCCC1C(C)CC1CC1
|
C=C(CC1CC1)c1ccsc1
| 188.295
| 58.629
| 3.5427
| 1
| 0
| 25
| 0
|
CC1OC1C1=CN=CNC(=S)N1O
|
CC1OC1C1=CN=CNC(=S)N1O
| true
|
CC1CCCCC(C2CC2C)C1C
|
S=C1NC=NC=C(C2CO2)N1
| 199.235
| 50.2692
| 0.2227
| 4
| 2
| 22
| 60.39
|
CCC1NC2=C(SN=C2)C=C1OC
|
CCC1Nc2cnsc2C=C1OC
| false
|
CCC1CC2CCCC2CC1CC
|
C1=Cc2sncc2NC1
| 196.275
| 54.8017
| 2.3345
| 4
| 1
| 25
| 34.15
|
CC(C=C)C(C1CC1)C1=CN=CS1
|
C=CC(C)C(c1cncs1)C1CC1
| false
|
CCC(C)C(C1CCCC1)C1CC1
|
c1ncc(CC2CC2)s1
| 193.315
| 56.94
| 3.4588
| 2
| 0
| 28
| 12.89
|
ON1CC=NN(C=CC=O)S1(=O)=O
|
O=CC=CN1N=CCN(O)S1(=O)=O
| false
|
CCCCC1CCCC(C)C1(C)C
|
O=S1(=O)NCC=NN1
| 205.195
| 42.9473
| -1.0636
| 5
| 1
| 20
| 90.28
|
CNC1=NC(NCC(C)C#N)=CS1
|
CNc1nc(NCC(C)C#N)cs1
| false
|
CCC(C)CCC1CCC(CC)C1
|
c1cscn1
| 196.279
| 54.9274
| 1.75638
| 5
| 2
| 25
| 60.74
|
COC1=C(CC(O)=O)SC(=N)N1C
|
COc1c(CC(=O)O)sc(=N)n1C
| false
|
CCC1C(CC(C)C)CC(C)C1C
|
N=c1[nH]ccs1
| 202.235
| 47.0365
| 0.20177
| 5
| 2
| 23
| 75.31
|
CN(N=CS(O)(=O)=O)C(=O)NC=C
|
C=CNC(=O)N(C)N=CS(=O)(=O)O
| false
|
CCCC(C)C(C)CCC(C)(C)C
| 207.211
| 46.5323
| -0.3976
| 4
| 2
| 22
| 99.07
|
|
COC1C2C3CCC(CS1(=O)=O)C23
|
COC1C2C3CCC(CS1(=O)=O)C32
| false
|
CCC1C2C3CCC(CC1(C)C)C32
|
O=S1(=O)CC2CCC3C(C1)C23
| 202.275
| 47.7778
| 0.6595
| 3
| 0
| 27
| 43.37
|
NCC(=C)N1OC(CNC1=S)C=C
|
C=CC1CNC(=S)N(C(=C)CN)O1
| false
|
CCC1CCC(C)C(C(C)CC)C1
|
S=C1NCCON1
| 199.279
| 55.7041
| 0.1351
| 3
| 2
| 26
| 50.52
|
CC1CC(O1)(C1CC1)C1=CSC=N1
|
CC1CC(c2cscn2)(C2CC2)O1
| false
|
CC1CC(C2CCCC2)(C2CC2)C1
|
c1nc(C2(C3CC3)CCO2)cs1
| 195.287
| 51.68
| 2.5572
| 3
| 0
| 26
| 22.12
|
CN(CC(C#C)C#N)C1=NC=NS1
|
C#CC(C#N)CN(C)c1ncns1
| false
|
CCC(CC)CC(C)C1CCCC1
|
c1ncsn1
| 192.247
| 51.115
| 0.74728
| 5
| 0
| 21
| 52.81
|
CC(NNC(N)=S)C1C=CCC1N
|
CC(NNC(N)=S)C1C=CCC1N
| true
|
CC(C)CCC(C)C1CCCC1C
|
C1=CCCC1
| 200.311
| 57.7412
| -0.3839
| 3
| 4
| 29
| 76.1
|
OCCCOC1=CC2=C(COC2)S1
|
OCCCOc1cc2c(s1)COC2
| false
|
CCCCCC1CC2CCCC2C1
|
c1cc2c(s1)COC2
| 200.259
| 50.0098
| 1.5395
| 4
| 1
| 25
| 38.69
|
C=C(C=O)C12CC(CN1)OS2(=O)=O
|
C=C(C=O)C12CC(CN1)OS2(=O)=O
| true
|
CCC(C)C12CCC(CC1(C)C)C2
|
O=S1(=O)OC2CNC1C2
| 203.219
| 44.3475
| -0.8403
| 5
| 1
| 22
| 72.47
|
CC(=CN1CC(=C)NC1=S)C1CC1
|
C=C1CN(C=C(C)C2CC2)C(=S)N1
| false
|
CC1CC(C)C(CC(C)C2CC2)C1
|
C=C1CN(C=CC2CC2)C(=S)N1
| 194.303
| 58.0607
| 2.004
| 1
| 1
| 27
| 15.27
|
CN1CC11S(=O)(=O)CCCS1(=O)=O
|
CN1CC12S(=O)(=O)CCCS2(=O)=O
| false
|
CC1CC12C(C)(C)CCCC2(C)C
|
O=S1(=O)CCCS(=O)(=O)C12CN2
| 225.291
| 47.5516
| -1.1811
| 5
| 0
| 24
| 71.29
|
CN1N=NC2=C1C(=CN2)S(C)(=O)=O
|
Cn1nnc2[nH]cc(S(C)(=O)=O)c21
| false
|
CC1CCC2CCC(C(C)(C)C)C12
|
c1cc2[nH]nnc2[nH]1
| 200.223
| 45.9695
| -0.3001
| 5
| 1
| 21
| 80.64
|
COCC(C=NO)=CC1=NSN=C1
|
COCC(C=NO)=Cc1cnsn1
| false
|
CCCC(CCC)CC1CCCC1
|
c1cnsn1
| 199.235
| 50.0405
| 1.0279
| 6
| 1
| 22
| 67.6
|
CCNCCN1CC2(CC2)NC1=S
|
CCNCCN1CC2(CC2)NC1=S
| true
|
CCCCCC1CC2(CC2)CC1C
|
S=C1NCC2(CC2)N1
| 199.323
| 57.8154
| 0.3186
| 2
| 2
| 30
| 27.3
|
CN1NC(CN(C=N)C1=S)C1CC1
|
CN1NC(C2CC2)CN(C=N)C1=S
| false
|
CCC1CC(C2CC2)CC(C)C1C
|
S=C1NCC(C2CC2)NN1
| 198.295
| 55.4984
| 0.40897
| 3
| 2
| 27
| 42.36
|
NC1=CS(=O)(=O)C(C#C)C(=O)C1=O
|
C#CC1C(=O)C(=O)C(N)=CS1(=O)=O
| false
|
CCC1C(C)C(C)C(C)CC1(C)C
|
O=C1C=CS(=O)(=O)CC1=O
| 199.187
| 43.8252
| -1.6451
| 5
| 1
| 18
| 94.3
|
C=C1CC2CN2C(=S)N1C=CC#C
|
C#CC=CN1C(=C)CC2CN2C1=S
| false
|
CCCCC1C(C)CC2CC2C1C
|
C=C1CC2CN2C(=S)N1
| 190.271
| 56.661
| 1.3218
| 1
| 0
| 23
| 6.25
|
CC(O)CCCC=C(C)S(N)(=O)=O
|
CC(=CCCCC(C)O)S(N)(=O)=O
| false
|
CC(C)CCCCC(C)C(C)(C)C
| 207.295
| 52.396
| 0.7298
| 3
| 2
| 30
| 80.39
|
|
CC12CCOC1C1=CC(SN21)=NN
|
CC12CCOC1c1cc(=NN)sn12
| false
|
CCC1CC2C3CCCC3(C)C2C1
|
N=c1cc2n(s1)C1CCOC21
| 197.263
| 49.0174
| 0.5142
| 5
| 1
| 24
| 52.54
|
ON=CCNC1(CCS1(=O)=O)C=C
|
C=CC1(NCC=NO)CCS1(=O)=O
| false
|
CCCCCC1(CC)CCC1(C)C
|
O=S1(=O)CCC1
| 204.251
| 49.613
| -0.2632
| 5
| 2
| 25
| 78.76
|
NC(=S)N1CC2(O)CCC(C2)C1=O
|
NC(=S)N1CC2(O)CCC(C2)C1=O
| true
|
CC(C)C1CC2(C)CCC(C2)C1C
|
O=C1NCC2CCC1C2
| 200.263
| 50.7892
| -0.3966
| 3
| 2
| 25
| 66.56
|
C=COC1C2C(C#N)N2NS1(=O)=O
|
C=COC1C2C(C#N)N2NS1(=O)=O
| true
|
CCCC1C2C(CC)C2CC1(C)C
|
O=S1(=O)CC2CN2N1
| 201.207
| 42.1535
| -1.10302
| 5
| 1
| 20
| 82.2
|
CC=C1C(=O)CC(C)NNS1(=O)=O
|
CC=C1C(=O)CC(C)NNS1(=O)=O
| true
|
CCC1C(C)CC(C)CCC1(C)C
|
C=C1C(=O)CCNNS1(=O)=O
| 204.251
| 48.0342
| -0.3245
| 4
| 2
| 25
| 75.27
|
CC1CNCS(=O)(=O)N1C(C)=NN
|
CC(=NN)N1C(C)CNCS1(=O)=O
| false
|
CCC(C)C1C(C)CCCC1(C)C
|
O=S1(=O)CNCCN1
| 206.271
| 50.3869
| -1.1405
| 5
| 2
| 27
| 87.79
|
CCC(=O)CC1C(C)NNS1(=O)=O
|
CCC(=O)CC1C(C)NNS1(=O)=O
| true
|
CCC(C)CC1C(C)CCC1(C)C
|
O=S1(=O)CCNN1
| 206.267
| 48.3562
| -0.4497
| 4
| 2
| 27
| 75.27
|
CC1C(O)CCC(NC(N)=S)=C1C
|
CC1=C(NC(N)=S)CCC(O)C1C
| false
|
CC(C)CC1CCC(C)C(C)C1C
|
C1=CCCCC1
| 200.307
| 57.0259
| 0.8844
| 2
| 3
| 29
| 58.28
|
CCC(=NO)N1C=C(N)C(Cl)=C1N
|
CCC(=NO)n1cc(N)c(Cl)c1N
| false
|
CCC(CC)C1CC(C)C(C)C1C
|
c1cc[nH]c1
| 202.645
| 53.1773
| 1.3517
| 5
| 3
| 24
| 89.56
|
OC1=CSC(N(C=N)N2CC2)=C1O
|
N=CN(c1scc(O)c1O)N1CC1
| false
|
CCC(C1CC1)C1CCC(C)C1C
|
c1csc(NN2CC2)c1
| 199.235
| 50.4843
| 0.80337
| 5
| 3
| 22
| 70.56
|
C=CNS(=O)(=O)CC1CNCC=C1
|
C=CNS(=O)(=O)CC1C=CCNC1
| false
|
CCCC(C)(C)CC1CCCCC1
|
C1=CCNCC1
| 202.279
| 52.6192
| -0.1751
| 3
| 2
| 27
| 58.2
|
CC12CNCC(OC=CO1)S2(=O)=O
|
CC12CNCC(OC=CO1)S2(=O)=O
| true
|
CC12CCCCC(CCC1)C2(C)C
|
O=S1(=O)C2CNCC1OC=CO2
| 205.235
| 45.2925
| -0.4353
| 5
| 1
| 24
| 64.63
|
OC1=C(SN=C1)C1=CCONC1=N
|
N=C1NOCC=C1c1sncc1O
| false
|
CC1CCCCC1C1CCCC1C
|
N=C1NOCC=C1c1ccns1
| 197.219
| 48.5702
| 0.74417
| 5
| 3
| 20
| 78.23
|
OC12COC1CC=C2C1=NSN=N1
|
OC12COC1CC=C2c1nnsn1
| false
|
CC12CCC1CCC2C1CCCC1
|
C1=C(c2nnsn2)C2COC2C1
| 197.219
| 44.9878
| -0.1499
| 6
| 1
| 20
| 68.13
|
CC1(NC2CC2CC=C1)S(O)(=O)=O
|
CC1(S(=O)(=O)O)C=CCC2CC2N1
| false
|
CC(C)(C)C1(C)CCCC2CC2C1
|
C1=CCC2CC2NC1
| 203.263
| 48.7413
| 0.5284
| 3
| 2
| 26
| 66.4
|
O=C(OC1=NC2=C(N1)SC=C2)C#N
|
N#CC(=O)Oc1nc2ccsc2[nH]1
| false
|
CCC(C)CC1CC2CCCC2C1
|
c1nc2ccsc2[nH]1
| 193.187
| 45.2187
| 1.05338
| 5
| 1
| 16
| 78.77
|
OC1C(CCNC2=C1SN=C2)C=O
|
O=CC1CCNc2cnsc2C1O
| false
|
CCC1CCCC2CCCC2C1C
|
c1nsc2c1NCCCC2
| 198.247
| 49.7345
| 0.8072
| 5
| 2
| 23
| 62.22
|
O=S1(=O)CNCCN1C1CC=CC1
|
O=S1(=O)CNCCN1C1CC=CC1
| true
|
CC1(C)CCCCC1C1CCCC1
|
O=S1(=O)CNCCN1C1CC=CC1
| 202.279
| 50.6575
| -0.1025
| 3
| 1
| 27
| 49.41
|
CC(=C)CC1(N)C=CC2=NSN=C12
|
C=C(C)CC1(N)C=Cc2nsnc21
| false
|
CC(C)CC1(C)CCC2CCCC21
|
C1=Cc2nsnc2C1
| 193.275
| 54.2394
| 1.6851
| 4
| 1
| 24
| 51.8
|
NCC1=C(Cl)C(=N)C2=CNC=C2N1
|
N=c1c(Cl)c(CN)[nH]c2c[nH]cc12
| false
|
CCC1CC2CCCC2C(C)C1C
|
N=c1cc[nH]c2c[nH]cc12
| 196.641
| 51.4055
| 1.08757
| 2
| 4
| 22
| 81.45
|
CC=NNCCOC1=CSC(O)=C1
|
CC=NNCCOc1csc(O)c1
| false
|
CCCCCCCC1CCC(C)C1
|
c1ccsc1
| 200.263
| 53.6475
| 1.4278
| 5
| 2
| 25
| 53.85
|
CC1CCC1(N)C1CONS1(=O)=O
|
CC1CCC1(N)C1CONS1(=O)=O
| true
|
CC1CCC1(C)C1CCCC1(C)C
|
O=S1(=O)NOCC1C1CCC1
| 206.267
| 47.1119
| -0.653
| 4
| 2
| 27
| 81.42
|
S=C1NCC23CCON=C2CON13
|
S=C1NCC23CCON=C2CON13
| true
|
CC1CCC23CCCCC2CCC13
|
S=C1NCC23CCON=C2CON13
| 199.235
| 49.1267
| -0.3632
| 4
| 1
| 22
| 46.09
|
CC12CNS(=O)(=O)C11NC1CCN2
|
CC12CNS(=O)(=O)C13NC3CCN2
| false
|
CC1(C)CCC2(C)CCCC3CC312
|
O=S1(=O)NCC2NCCC3NC231
| 203.267
| 47.6019
| -1.6605
| 4
| 3
| 26
| 80.14
|
CC1C(CC1=O)NC1=CC(=O)NS1
|
CC1C(=O)CC1Nc1cc(=O)[nH]s1
| false
|
CC1CCC(CC2CC(C)C2C)C1
|
O=C1CC(Nc2cc(=O)[nH]s2)C1
| 198.247
| 51.1384
| 0.8258
| 4
| 2
| 23
| 61.96
|
CC1OCCS(=O)(=O)C1OC(C)=O
|
CC(=O)OC1C(C)OCCS1(=O)=O
| false
|
CC(C)CC1C(C)CCCC1(C)C
|
O=S1(=O)CCOCC1
| 208.235
| 44.7548
| -0.2909
| 5
| 0
| 25
| 69.67
|
CC(C)ONC(=S)N1CCC(=O)O1
|
CC(C)ONC(=S)N1CCC(=O)O1
| true
|
CC(C)CCC(C)C1CCC(C)C1
|
O=C1CCNO1
| 204.251
| 49.3697
| 0.3648
| 4
| 1
| 25
| 50.8
|
CCC1NC(=O)C1(C)NS(N)(=O)=O
|
CCC1NC(=O)C1(C)NS(N)(=O)=O
| true
|
CCC1CC(C)C1(C)CC(C)(C)C
|
O=C1CCN1
| 207.255
| 46.8696
| -1.5534
| 3
| 3
| 26
| 101.29
|
CCC(CC)CCNC1=NSC=C1
|
CCC(CC)CCNc1ccsn1
| false
|
CCC(CC)CCCC1CCCC1
|
c1cnsc1
| 198.335
| 59.2927
| 3.3813
| 3
| 1
| 31
| 24.92
|
COS(=O)(=O)C(=C)CCCN(C)C
|
C=C(CCCN(C)C)S(=O)(=O)OC
| false
|
CCC(C)(C)C(C)CCCC(C)C
| 207.295
| 52.8568
| 0.8181
| 4
| 0
| 30
| 46.61
|
|
CC=C1CC(C)(C)N(N=C)S1(=O)=O
|
C=NN1C(C)(C)CC(=CC)S1(=O)=O
| false
|
CCC1CC(C)(C)C(CC)C1(C)C
|
C=C1CCNS1(=O)=O
| 202.279
| 52.7608
| 1.3199
| 3
| 0
| 27
| 49.74
|
C=CC12C(CCC1=C)C1=NSC=C21
|
C=CC12C(=C)CCC1c1nscc12
| false
|
CCC12C(C)CCC1C1CCCC12
|
C=C1CCC2c3nscc3C12
| 189.283
| 55.104
| 3.0141
| 2
| 0
| 24
| 12.89
|
CN1CCC2C3ON=CC3N2C1=S
|
CN1CCC2C3ON=CC3N2C1=S
| true
|
CC1CCC2C3CCCC3C2C1C
|
S=C1NCCC2C3ON=CC3N12
| 197.263
| 52.625
| 0.0442
| 3
| 0
| 24
| 28.07
|
O=S1(=O)CCC2(CC12)OCC1CC1
|
O=S1(=O)CCC2(OCC3CC3)CC21
| false
|
CC1(C)CCC2(CCC3CC3)CC12
|
O=S1(=O)CCC2(OCC3CC3)CC21
| 202.275
| 48.2158
| 0.7426
| 3
| 0
| 27
| 43.37
|
CC1C=CN(C=N1)C1=NSC=C1C
|
Cc1csnc1N1C=CC(C)N=C1
| false
|
CC1CCC(C2CCCC2C)CC1
|
C1=CN(c2ccsn2)C=NC1
| 193.275
| 56.424
| 2.20202
| 4
| 0
| 24
| 28.49
|
OC1=C2C(C3CC3)C(=N)NC2=CS1
|
N=C1Nc2csc(O)c2C1C1CC1
| false
|
CC1CC2CCC(C)C2C1C1CC1
|
N=C1Nc2cscc2C1C1CC1
| 194.259
| 52.7982
| 2.35007
| 3
| 3
| 23
| 56.11
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.