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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN1CC(C)COC2=NSN=C12
|
CCN1CC(C)COc2nsnc21
| false
|
CCC1CC(C)CCC2CCCC21
|
C1CNc2nsnc2OC1
| 199.279
| 52.455
| 1.3929
| 5
| 0
| 26
| 38.25
|
O=C1OC2=C(S1)C1C3CCC1C2O3
|
O=c1oc2c(s1)C1C3CCC1C2O3
| false
|
CC1CC2C3CC4CCC3C4C2C1
|
O=c1oc2c(s1)C1C3CCC1C2O3
| 196.227
| 45.934
| 1.6484
| 4
| 0
| 21
| 39.44
|
CC1C2CC3=CSN=C3C=NOC12
|
CC1C2Cc3csnc3C=NOC12
| false
|
CC1C2CCCC3CCCC3CC12
|
C1=NOC2CC2Cc2csnc21
| 194.259
| 50.939
| 1.6842
| 4
| 0
| 23
| 34.48
|
C1C2ON=CNN=C3NC=C(S3)C12
|
C1=NOC2CC2C2=CNC(=NN1)S2
| false
|
C1CCC2CCC(C2)C2CC2CC1
|
C1=NOC2CC2C2=CNC(=NN1)S2
| 196.235
| 50.8524
| 0.3868
| 6
| 2
| 21
| 58.01
|
CC1(CNC2=NN=C(CN)S2)CC1
|
CC1(CNc2nnc(CN)s2)CC1
| false
|
CCC1CCC(CCC2(C)CC2)C1
|
c1nnc(NCC2CC2)s1
| 198.295
| 53.6311
| 1.2088
| 5
| 2
| 27
| 63.83
|
CCC1CNCCCNC(=S)N1N
|
CCC1CNCCCNC(=S)N1N
| true
|
CCC1CCCCCCC(C)C1C
|
S=C1NCCCNCCN1
| 202.327
| 58.1928
| -0.1915
| 3
| 3
| 31
| 53.32
|
CC(O)C1=NC(CCC2CN2)=NS1
|
CC(O)c1nc(CCC2CN2)ns1
| false
|
CC(C)C1CCC(CCC2CC2)C1
|
c1nc(CCC2CN2)ns1
| 199.279
| 50.6545
| 0.4958
| 5
| 2
| 26
| 67.95
|
NCC(CC(N)=O)=CCS(O)(=O)=O
|
NCC(=CCS(=O)(=O)O)CC(N)=O
| false
|
CCC(CCC(C)(C)C)CC(C)C
| 208.239
| 47.3644
| -1.3653
| 4
| 3
| 25
| 123.48
|
|
CCC(CC1=C(O)C=C(O)S1)=CC
|
CC=C(CC)Cc1sc(O)cc1O
| false
|
CCC(CC)CC1CC(C)CC1C
|
c1ccsc1
| 198.287
| 55.4006
| 3.0581
| 3
| 2
| 27
| 40.46
|
CCC1C=CC2=C(N)SN(N)C2=N1
|
CCC1C=CC2=C(N)SN(N)C2=N1
| true
|
CCC1CCC2C(C)CC(C)C2C1
|
C1=CC2=CSNC2=NC1
| 196.279
| 55.4848
| 0.7411
| 5
| 2
| 25
| 67.64
|
C1C=NOC=NN=CC2=C1SC=C2
|
C1=NN=Cc2ccsc2CC=NO1
| false
|
C1CCCCC2CCCC2CCC1
|
C1=NN=Cc2ccsc2CC=NO1
| 193.231
| 53.686
| 1.6688
| 5
| 0
| 20
| 46.31
|
CC1CC(=C(C)O1)S(=O)(=O)N(C)O
|
CC1=C(S(=O)(=O)N(C)O)CC(C)O1
| false
|
CC1CC(C)C(C(C)(C)C(C)C)C1
|
C1=COCC1
| 207.251
| 46.3333
| 0.6775
| 4
| 1
| 26
| 66.84
|
CN1CC2NCCC1C1=C2C=NS1
|
CN1CC2NCCC1c1sncc12
| false
|
CC1CC2CCCC1C1CCCC21
|
c1nsc2c1C1CNC2CCN1
| 195.291
| 52.8457
| 1.164
| 4
| 1
| 26
| 28.16
|
CC(ON=C)OC1=NC=C(S1)C=C
|
C=Cc1cnc(OC(C)ON=C)s1
| false
|
CCCC(C)CC1CCC(CC)C1
|
c1cscn1
| 198.247
| 52.929
| 2.1431
| 5
| 0
| 23
| 43.71
|
COC1=C(Cl)C=C(OCC(C)=C)S1
|
C=C(C)COc1cc(Cl)c(OC)s1
| false
|
CCC1CC(CCC(C)C)CC1C
|
c1ccsc1
| 218.705
| 56.19
| 3.365
| 3
| 0
| 24
| 18.46
|
CC12N3CC(C3C(O)S1(=O)=O)C2=O
|
CC12C(=O)C3CN1C3C(O)S2(=O)=O
| false
|
CC1C2C3CC2C(C)(C3C)C1(C)C
|
O=C1C2CN3C2CS(=O)(=O)C13
| 203.219
| 42.3226
| -1.6675
| 5
| 1
| 22
| 74.68
|
OS(=O)(=O)C1=CN(C=N1)N1CCC1
|
O=S(=O)(O)c1cn(N2CCC2)cn1
| false
|
CC(C)(C)C1CCC(C2CCC2)C1
|
c1cn(N2CCC2)cn1
| 203.223
| 44.6096
| -0.5285
| 5
| 1
| 22
| 75.43
|
OC(C1C=COC1=C)S(=O)(=O)C=O
|
C=C1OC=CC1C(O)S(=O)(=O)C=O
| false
|
CCC(C)(C)C(C)C1CCCC1C
|
C=C1CC=CO1
| 204.203
| 44.5321
| -0.4164
| 5
| 1
| 21
| 80.67
|
NC1C2CNS(=O)(=O)C2COC1=C
|
C=C1OCC2C(CNS2(=O)=O)C1N
| false
|
CC1CCC2C(CCC2(C)C)C1C
|
C=C1CC2CNS(=O)(=O)C2CO1
| 204.251
| 47.2679
| -1.2246
| 4
| 2
| 25
| 81.42
|
CN=C(C#CC)N1NC=C(Cl)C1=O
|
CC#CC(=NC)n1[nH]cc(Cl)c1=O
| false
|
CCCC(CC)C1CCC(C)C1C
|
O=c1cc[nH][nH]1
| 197.625
| 52.2697
| 0.7295
| 3
| 1
| 21
| 50.15
|
C=CC1NC(=S)NOC2CCC1C2
|
C=CC1NC(=S)NOC2CCC1C2
| true
|
CCC1CC(C)CCC2CCC1C2
|
S=C1NCC2CCC(C2)ON1
| 198.291
| 55.0684
| 1.119
| 2
| 2
| 27
| 33.29
|
O=C1N=CSN1C=NCC#CC#C
|
C#CC#CCN=Cn1scnc1=O
| false
|
CCCCCCCC1CCCC1C
|
O=c1ncs[nH]1
| 191.215
| 51.74
| -0.1822
| 5
| 0
| 18
| 47.25
|
NC1C(C=C)N2CC2C2=C1SN=N2
|
C=CC1C(N)c2snnc2C2CN21
| false
|
CCC1C(C)C2CCCC2C2CC12
|
C1CN2CC2c2nnsc21
| 194.263
| 50.2694
| 0.4628
| 5
| 1
| 23
| 54.81
|
CC1CC(CO)C(=O)NC(=S)N1N
|
CC1CC(CO)C(=O)NC(=S)N1N
| true
|
CCC1CC(C)C(C)C(C)CC1C
|
O=C1CCCNC(=S)N1
| 203.267
| 51.4219
| -1.0361
| 4
| 3
| 26
| 78.59
|
CC#CC1=C(SC=C1Cl)N(C)N=C
|
C=NN(C)c1scc(Cl)c1C#CC
| false
|
CCCC1C(C)CCC1C(C)CC
|
c1ccsc1
| 212.705
| 59.833
| 2.8247
| 3
| 0
| 22
| 15.6
|
CN(CC#N)S(=O)(=O)C1=CC=CC1
|
CN(CC#N)S(=O)(=O)C1=CC=CC1
| true
|
CCCC(C)C(C)(C)C1CCCC1
|
C1=CCC=C1
| 198.247
| 49.0028
| 0.61538
| 3
| 0
| 23
| 61.17
|
CC=C1CS(=O)(=O)NOC2CNC12
|
CC=C1CS(=O)(=O)NOC2CNC12
| true
|
CCC1CC(C)(C)CCC2CCC21
|
C=C1CS(=O)(=O)NOC2CNC12
| 204.251
| 47.3432
| -0.8623
| 4
| 2
| 25
| 67.43
|
OCCS(=O)(=O)N(CC=C)C1CC1
|
C=CCN(C1CC1)S(=O)(=O)CCO
| false
|
CCCC(C1CC1)C(C)(C)CCC
|
C1CC1
| 205.279
| 50.7976
| -0.0411
| 3
| 1
| 28
| 57.61
|
ON(C=N)C(=S)NN=CC#CC=C
|
C=CC#CC=NNC(=S)N(O)C=N
| false
|
CCCCCCCC(C)C(C)CC
| 196.235
| 54.6079
| 0.33437
| 4
| 3
| 21
| 71.71
|
|
CC12CC3N4CC4C1NC2S3(=O)=O
|
CC12CC3N4CC4C1NC2S3(=O)=O
| true
|
CC1(C)C2CC3(C)C(CC13)C1CC12
|
O=S1(=O)C2NC3C2CC1N1CC31
| 200.263
| 46.6375
| -0.867
| 4
| 1
| 25
| 49.18
|
NC1C(NS(=O)(=O)NO)C=CC1=C
|
C=C1C=CC(NS(=O)(=O)NO)C1N
| false
|
CCC(C)(C)CC1CCC(C)C1C
|
C=C1C=CCC1
| 205.239
| 47.0211
| -1.3785
| 4
| 4
| 24
| 104.45
|
C=CC(=N)N1C(C=O)C=NNC1=S
|
C=CC(=N)N1C(=S)NN=CC1C=O
| false
|
CCC(C)C1C(C)CCCC1CC
|
S=C1NCC=NN1
| 196.235
| 53.8404
| -0.10693
| 4
| 2
| 21
| 68.55
|
CC1=NC(C#N)C2=C(N)C(=O)SN12
|
CC1=NC(C#N)c2c(N)c(=O)sn21
| false
|
CCC1CC(C)C2CC(C)C(C)C12
|
O=c1cc2n(s1)C=NC2
| 194.219
| 49.8524
| 0.33678
| 6
| 1
| 19
| 84.17
|
CC1=C(C=NO)C(=C)N(N)S1(=O)=O
|
C=C1C(C=NO)=C(C)S(=O)(=O)N1N
| false
|
CCCC1C(C)C(C)C(C)(C)C1C
|
C=C1C=CS(=O)(=O)N1
| 203.223
| 47.0647
| -0.2468
| 5
| 2
| 22
| 95.99
|
CNC(=S)N(C)C(=S)NCCC#N
|
CNC(=S)N(C)C(=S)NCCC#N
| true
|
CCCCCC(C)C(C)C(C)CC
| 216.335
| 60.2514
| 0.21068
| 3
| 2
| 25
| 51.09
|
|
CN=C1NC2=C(S1)C(CC=O)=CS2
|
CN=c1[nH]c2scc(CC=O)c2s1
| false
|
CCCC1CCC2CC(CC)CC12
|
N=c1[nH]c2sccc2s1
| 212.299
| 55.3077
| 1.5628
| 4
| 1
| 21
| 45.22
|
CN(O)S(=O)(=O)NCCC1(N)CC1
|
CN(O)S(=O)(=O)NCCC1(N)CC1
| true
|
CC(C)C(C)(C)CCCC1(C)CC1
|
C1CC1
| 209.271
| 47.2414
| -0.9768
| 4
| 3
| 28
| 95.66
|
CC1=NC(=NS1)C1(CCC1)N1CC1
|
Cc1nc(C2(N3CC3)CCC2)ns1
| false
|
CC1CCC(C2(C3CC3)CCC2)C1
|
c1nc(C2(N3CC3)CCC2)ns1
| 195.291
| 51.748
| 1.54132
| 4
| 0
| 26
| 28.79
|
NC1=C(N(O)C=C1Cl)C1=CSN=C1
|
Nc1c(Cl)cn(O)c1-c1cnsc1
| false
|
CC1CC(C)C(C2CCCC2)C1C
|
c1c[nH]c(-c2cnsc2)c1
| 215.665
| 52.1469
| 2.0845
| 5
| 2
| 19
| 64.07
|
CC(C1CCC2=C1N=CS2)C(N)=N
|
CC(C(=N)N)C1CCc2scnc21
| false
|
CC(C)C(C)C1CCC2CCCC21
|
c1nc2c(s1)CCC2
| 195.291
| 54.2541
| 1.74497
| 3
| 2
| 26
| 62.76
|
ClC1=CSC2=C1OCCCC=CC2
|
Clc1csc2c1OCCCC=CC2
| false
|
CC1CCC2CCCCCCCC12
|
C1=CCc2sccc2OCCC1
| 214.717
| 56.902
| 3.6728
| 2
| 0
| 24
| 9.23
|
CN1NC(=O)C2C1C2C1=NSN=C1
|
CN1NC(=O)C2C(c3cnsn3)C21
| false
|
CC1CC(C)C2C1C2C1CCCC1
|
O=C1NNC2C1C2c1cnsn1
| 196.235
| 45.8337
| -0.4033
| 5
| 1
| 21
| 58.12
|
CC1=CCN(C1C(=C)C=O)C(N)=S
|
C=C(C=O)C1C(C)=CCN1C(N)=S
| false
|
CCC(C)C1C(C)CCC1C(C)C
|
C1=CCNC1
| 196.275
| 56.2404
| 0.6156
| 2
| 1
| 25
| 46.33
|
OC1=C(CCCN2CC2)NC=C1Cl
|
Oc1c(Cl)c[nH]c1CCCN1CC1
| false
|
CC1CCC(CCCC2CC2)C1C
|
c1c[nH]c(CCCN2CC2)c1
| 200.669
| 52.2285
| 1.6219
| 2
| 2
| 26
| 39.03
|
CC1NC2=CC3=C(O)SN=C3C=C12
|
CC1Nc2cc3c(O)snc3cc21
| false
|
CC1CCC2CC3C(C)CC3CC12
|
c1snc2cc3c(cc12)NC3
| 192.243
| 53.3225
| 2.4884
| 4
| 2
| 21
| 45.15
|
CC1C(N)CCC11CCN1C(N)=S
|
CC1C(N)CCC12CCN2C(N)=S
| false
|
CC(C)C1CCC12CCC(C)C2C
|
C1CCC2(C1)CCN2
| 199.323
| 57.2128
| 0.4317
| 2
| 2
| 30
| 55.28
|
CC(C#C)C(C)C1=NN(O)C(=N)S1
|
C#CC(C)C(C)c1nn(O)c(=N)s1
| false
|
CCC(C)C(C)C1CC(C)C(C)C1
|
N=c1[nH]ncs1
| 197.263
| 49.5552
| 1.03417
| 5
| 2
| 24
| 61.9
|
C1C2CN1C1=C(C=NS1)C=COC2
|
C1=Cc2cnsc2N2CC(CO1)C2
| false
|
C1CCC2CCCC2C2CC(C1)C2
|
C1=Cc2cnsc2N2CC(CO1)C2
| 194.259
| 52.803
| 1.5802
| 4
| 0
| 23
| 25.36
|
CCC1CCCC(CS1(=O)=O)=NO
|
CCC1CCCC(=NO)CS1(=O)=O
| false
|
CCC1CCCC(CC)C(C)(C)C1
|
N=C1CCCCS(=O)(=O)C1
| 205.279
| 50.9383
| 1.1939
| 4
| 1
| 28
| 66.73
|
OCCCC1N2C(=S)NCC12C#C
|
C#CC12CNC(=S)N1C2CCCO
| false
|
CCCCC1C2C(C)CCC12CC
|
S=C1NCC2CN12
| 196.275
| 54.1115
| -0.2968
| 2
| 2
| 25
| 35.27
|
CC1C2=C(SC(C)=C2)C(=O)OC1=C
|
C=C1OC(=O)c2sc(C)cc2C1C
| false
|
CC1CC2C(C)CC(C)C(C)C2C1
|
C=C1Cc2ccsc2C(=O)O1
| 194.255
| 52.0265
| 2.84412
| 3
| 0
| 23
| 26.3
|
OC1C2CCC3CN2C3CS1(=O)=O
|
O=S1(=O)CC2C3CCC(C1O)N2C3
| false
|
CC1C2CCC3CC2C3CC1(C)C
|
O=S1(=O)CC2CCC3CN2C3C1
| 203.263
| 46.7996
| -0.804
| 4
| 1
| 26
| 57.61
|
CCN=C1NC=C(CC(=C)OC)S1
|
C=C(Cc1c[nH]c(=NCC)s1)OC
| false
|
CCCC1CCC(CC(C)CC)C1
|
N=c1[nH]ccs1
| 198.291
| 54.6267
| 1.6994
| 3
| 1
| 27
| 37.38
|
CC1=CC(C(O)C1=C)C1=NSC=C1
|
C=C1C(C)=CC(c2ccsn2)C1O
| false
|
CC1CC(C2CCCC2)C(C)C1C
|
C=C1C=CC(c2ccsn2)C1
| 193.271
| 53.7588
| 2.1037
| 3
| 1
| 24
| 33.12
|
CC(C#C)=C1C(O)CNN1C(N)=S
|
C#CC(C)=C1C(O)CNN1C(N)=S
| false
|
CCC(C)C1C(C)CCC1C(C)C
|
C=C1CCNN1
| 197.263
| 54.1669
| -0.6817
| 3
| 3
| 24
| 61.52
|
COCON=C1SN(C=N)C(C)=C1
|
COCON=c1cc(C)n(C=N)s1
| false
|
CCCCCC1CC(C)C(CC)C1
|
N=c1cc[nH]s1
| 201.251
| 49.7517
| 0.74939
| 6
| 1
| 24
| 59.6
|
OC1=CC2=C(SC=C2)C1C(=O)C=C
|
C=CC(=O)C1C(O)=Cc2ccsc21
| false
|
CCC(C)C1C(C)CC2CCCC21
|
C1=Cc2ccsc2C1
| 192.239
| 52.8698
| 2.4993
| 3
| 1
| 21
| 37.3
|
CC12CC(O1)C(=N)N(C=O)S2(=O)=O
|
CC12CC(O1)C(=N)N(C=O)S2(=O)=O
| true
|
CCC1C(C)C2CC(C)(C2)C1(C)C
|
N=C1NS(=O)(=O)C2CC1O2
| 204.207
| 42.4445
| -0.72943
| 5
| 1
| 21
| 87.53
|
CCN(CCC1CC1C)C(=S)NN
|
CCN(CCC1CC1C)C(=S)NN
| true
|
CCC(C)C(CC)CCC1CC1C
|
C1CC1
| 201.339
| 59.0561
| 1.1026
| 2
| 2
| 32
| 41.29
|
CC(C1OC1(C)CC=C)S(O)(=O)=O
|
C=CCC1(C)OC1C(C)S(=O)(=O)O
| false
|
CCCC1(C)CC1C(C)C(C)(C)C
|
C1CO1
| 206.263
| 49.1026
| 0.9963
| 3
| 1
| 27
| 66.9
|
CCC(CNC1=NC(N)=CS1)=CC
|
CC=C(CC)CNc1nc(N)cs1
| false
|
CCC(CC)CCC1CCC(C)C1
|
c1cscn1
| 197.307
| 59.0641
| 2.4935
| 4
| 2
| 28
| 50.94
|
O=C1NC2=CC3(OC2C=C3)S1(=O)=O
|
O=C1NC2=CC3(C=CC2O3)S1(=O)=O
| false
|
CC1CC2CC3(CCC2C3)C1(C)C
|
O=C1NC2=CC3(C=CC2O3)S1(=O)=O
| 199.187
| 42.2785
| -0.3268
| 4
| 1
| 18
| 72.47
|
CNC1CCNC1C1=CC(N)=CS1
|
CNC1CCNC1c1cc(N)cs1
| false
|
CCC1CCCC1C1CCC(C)C1
|
c1csc(C2CCCN2)c1
| 197.307
| 56.9398
| 0.9527
| 4
| 3
| 28
| 50.08
|
COC(ON=CC)C1=CSC(N)=N1
|
CC=NOC(OC)c1csc(N)n1
| false
|
CCCCC(CC)C1CCC(C)C1
|
c1cscn1
| 201.251
| 51.5274
| 1.3926
| 6
| 1
| 24
| 69.73
|
CC=C1C(CO)OC2=C1C(C)=CS2
|
CC=C1c2c(C)csc2OC1CO
| false
|
CCC1CC2CCC(C)C2C1CC
|
C=C1COc2sccc21
| 196.271
| 54.2088
| 2.21312
| 3
| 1
| 25
| 29.46
|
CC1=C2C(NC=C2S(=O)(=O)C1)C#N
|
CC1=C2C(=CNC2C#N)S(=O)(=O)C1
| false
|
CCC1CCC2C1C(C)CC2(C)C
|
O=S1(=O)CC=C2CNC=C21
| 196.231
| 47.1065
| 0.06808
| 4
| 1
| 21
| 69.96
|
CNC(=S)N(O)C(C=O)=CC=CC
|
CC=CC=C(C=O)N(O)C(=S)NC
| false
|
CCCCC(CC)C(C)C(C)CC
| 200.263
| 54.2442
| 0.8408
| 3
| 2
| 25
| 52.57
|
|
CCCC(=O)C(C)=CS(=O)(=O)CC
|
CCCC(=O)C(C)=CS(=O)(=O)CC
| true
|
CCCC(C)C(C)CC(C)(C)CC
| 204.291
| 53.1328
| 1.6941
| 3
| 0
| 29
| 51.21
|
|
N=C1CC=C2N1C=NNCS2(=O)=O
|
N=C1CC=C2N1C=NNCS2(=O)=O
| true
|
CC1CCC2C1CCCCC2(C)C
|
N=C1CC=C2N1C=NNCS2(=O)=O
| 200.223
| 47.6802
| -0.57043
| 5
| 2
| 21
| 85.62
|
CC1=NSC2=C1C1(N)CN3CC1C23
|
Cc1nsc2c1C1(N)CN3CC1C23
| false
|
CC1CCC2C3C4CC3C(C)(C4)C12
|
c1nsc2c1C1CN3CC1C23
| 193.275
| 50.5204
| 0.60562
| 4
| 1
| 24
| 42.15
|
CC1CN(C1)C(=S)N(CCN)C=C
|
C=CN(CCN)C(=S)N1CC(C)C1
| false
|
CCCC(CC)C(C)C1CC(C)C1
|
C1CNC1
| 199.323
| 59.2924
| 0.6272
| 2
| 1
| 30
| 32.5
|
C#CC12CC3CN1C3C1=C2SC=C1
|
C#CC12CC3CN1C3c1ccsc12
| false
|
CCC12CC3CC1C3C1CCCC12
|
c1cc2c(s1)C1CC3CN1C23
| 187.267
| 52.384
| 1.9668
| 2
| 0
| 22
| 3.24
|
C=C1CC2=C(C=CS2)C=C(O1)C#C
|
C#CC1=Cc2ccsc2CC(=C)O1
| false
|
CCC1CC(C)CC2CCCC2C1
|
C=C1Cc2sccc2C=CO1
| 188.251
| 55.058
| 2.8086
| 2
| 0
| 21
| 9.23
|
S=C1NC=NN=CC2CC=C(C2)N1
|
S=C1NC=NN=CC2CC=C(C2)N1
| true
|
CC1CCCCCC2CCC(C1)C2
|
S=C1NC=NN=CC2CC=C(C2)N1
| 194.263
| 56.6604
| 0.7721
| 3
| 2
| 23
| 48.78
|
CN(CC(=O)C=C)C(=O)S(C)(=O)=O
|
C=CC(=O)CN(C)C(=O)S(C)(=O)=O
| false
|
CCC(C)CC(C)C(C)C(C)(C)C
| 205.235
| 48.0738
| -0.1621
| 4
| 0
| 24
| 71.52
|
|
CC(O)C1CCC=CNC(=S)NC1
|
CC(O)C1CCC=CNC(=S)NC1
| true
|
CC1CCCCCC(C(C)C)CC1
|
S=C1NC=CCCCCN1
| 200.307
| 57.2812
| 0.755
| 2
| 3
| 29
| 44.29
|
NNC(=O)C1OC(=C)C2=CSN=C12
|
C=C1OC(C(=O)NN)c2nscc21
| false
|
CCC(C)C1CC(C)C2CCCC21
|
C=C1OCc2nscc21
| 197.219
| 47.3041
| 0.175
| 5
| 2
| 20
| 77.24
|
CC1C(COC1C1=NN=NS1)C=O
|
CC1C(C=O)COC1c1nnns1
| false
|
CCC1CCC(C2CCCC2)C1C
|
C1COC(c2nnns2)C1
| 199.235
| 45.115
| 0.4556
| 6
| 0
| 22
| 64.97
|
CC#CC12C(O)C1CS(=O)(=O)N2O
|
CC#CC12C(O)C1CS(=O)(=O)N2O
| true
|
CCCC12C(C)C1CC(C)(C)C2C
|
O=S1(=O)CC2CC2N1
| 203.219
| 43.0901
| -1.2262
| 4
| 2
| 22
| 77.84
|
CC1=COC=CCS(=O)(=O)NC1=C
|
C=C1NS(=O)(=O)CC=COC=C1C
| false
|
CC1CCCCCC(C)(C)CC1C
|
C=C1C=COC=CCS(=O)(=O)N1
| 201.247
| 50.0445
| 0.8672
| 3
| 1
| 24
| 55.4
|
CC=C1C2=C(CS1(=O)=O)CCCC2
|
CC=C1C2=C(CCCC2)CS1(=O)=O
| false
|
CCC1C2CCCCC2CC1(C)C
|
C=C1C2=C(CCCC2)CS1(=O)=O
| 198.287
| 53.0378
| 2.1892
| 2
| 0
| 27
| 34.14
|
CC(N(C)C(C)=N)C1=NSC(=O)S1
|
CC(=N)N(C)C(C)c1nsc(=O)s1
| false
|
CC1CCC(C(C)C(C)C(C)C)C1
|
O=c1scns1
| 217.319
| 55.8397
| 1.55477
| 5
| 1
| 24
| 57.05
|
CC1C2CC1OC(C2)S(=O)(=O)C#N
|
CC1C2CC1OC(S(=O)(=O)C#N)C2
| false
|
CCC(C)(C)C1CC2CC(C1)C2C
|
C1CC2CC(C2)O1
| 201.247
| 45.0818
| 0.65328
| 4
| 0
| 24
| 67.16
|
C#CC1CCCCN1C1=CC=NS1
|
C#CC1CCCCN1c1ccns1
| false
|
CCC1CCCCC1C1CCCC1
|
c1cc(N2CCCCC2)sn1
| 192.287
| 55.932
| 2.1352
| 3
| 0
| 25
| 16.13
|
COC1C2OC=CS(=O)(=O)OC12C
|
COC1C2OC=CS(=O)(=O)OC12C
| true
|
CCC1C2CCCC(C)(C)CC12C
|
O=S1(=O)C=COC2CC2O1
| 206.219
| 43.2198
| -0.0099
| 5
| 0
| 23
| 61.83
|
NCC1CN(O)C(=O)C2=C1C=NS2
|
NCC1CN(O)C(=O)c2sncc21
| false
|
CCC1CC(C)C(C)C2CCCC12
|
O=C1NCCc2cnsc21
| 199.235
| 46.7324
| 0.0304
| 5
| 2
| 22
| 79.45
|
C=CN1NCS(=O)(=O)C2(CC2)C1=O
|
C=CN1NCS(=O)(=O)C2(CC2)C1=O
| true
|
CCC1CCC(C)(C)C2(CC2)C1C
|
O=C1NNCS(=O)(=O)C12CC2
| 202.235
| 45.9305
| -0.6184
| 4
| 1
| 23
| 66.48
|
CNC1=NC=C(S1)C1(O)CC(O)C1
|
CNc1ncc(C2(O)CC(O)C2)s1
| false
|
CCC1CCC(C2(C)CC(C)C2)C1
|
c1ncc(C2CCC2)s1
| 200.263
| 50.7983
| 0.5271
| 5
| 3
| 25
| 65.38
|
CC1C=CC2NCC1(O)CS2(=O)=O
|
CC1C=CC2NCC1(O)CS2(=O)=O
| true
|
CC1CCC2CCC1(C)CC2(C)C
|
O=S1(=O)CC2CC=CC1NC2
| 203.263
| 48.8313
| -0.7325
| 4
| 2
| 26
| 66.4
|
COC1=CC(CC(C)C2CN2)=CS1
|
COc1cc(CC(C)C2CN2)cs1
| false
|
CCC1CCC(CC(C)C2CC2)C1
|
c1cc(CCC2CN2)cs1
| 197.303
| 55.5297
| 1.9071
| 3
| 1
| 28
| 31.17
|
O=S1(=O)COC11CC2CC2C1C#C
|
C#CC1C2CC2CC12OCS2(=O)=O
| false
|
CCC1C2CC2CC12CCC2(C)C
|
O=S1(=O)COC12CC1CC1C2
| 198.243
| 46.1398
| 0.3744
| 3
| 0
| 23
| 43.37
|
O=S(=O)(CCC#CC#N)N1CCC1
|
N#CC#CCCS(=O)(=O)N1CCC1
| false
|
CCCCCCC(C)(C)C1CCC1
|
C1CNC1
| 198.247
| 47.9828
| -0.06102
| 3
| 0
| 23
| 61.17
|
CNC1=C(Cl)C=C(CN)C(=N)N1O
|
CNc1c(Cl)cc(CN)c(=N)n1O
| false
|
CCC1CC(C)C(CC)C(C)C1C
|
N=c1cccc[nH]1
| 202.645
| 49.9193
| 0.35867
| 5
| 4
| 24
| 87.06
|
O=C1OC23C(C=CS2(=O)=O)C3C=C1
|
O=C1C=CC2C3C=CS(=O)(=O)C23O1
| false
|
CC1CCC2C3CCC(C)(C)C23C1
|
O=C1C=CC2C3C=CS(=O)(=O)C23O1
| 198.199
| 43.0028
| -0.0162
| 4
| 0
| 19
| 60.44
|
ONC1=C(NCC1=C)C1=CSN=C1
|
C=C1CNC(c2cnsc2)=C1NO
| false
|
CCC1C(C)CCC1C1CCCC1
|
C=C1C=C(c2cnsc2)NC1
| 195.247
| 51.0989
| 0.9499
| 5
| 3
| 22
| 57.18
|
COC1=C(NC(=O)S1)C(C=O)C#C
|
C#CC(C=O)c1[nH]c(=O)sc1OC
| false
|
CCC(CC)C1CC(C)CC1CC
|
O=c1[nH]ccs1
| 197.215
| 49.1297
| 0.3607
| 4
| 1
| 20
| 59.16
|
CC(O)COC(=O)S(=O)(=O)C(C)=C
|
C=C(C)S(=O)(=O)C(=O)OCC(C)O
| false
|
CC(C)CCC(C)C(C)(C)C(C)C
| 208.235
| 46.7626
| 0.4522
| 5
| 1
| 25
| 80.67
|
|
CN1CC(C#C)C2CNS(=O)(=O)C12
|
C#CC1CN(C)C2C1CNS2(=O)=O
| false
|
CCC1CC(C)C2C1CCC2(C)C
|
O=S1(=O)NCC2CCNC21
| 200.263
| 49.1535
| -0.9435
| 3
| 1
| 25
| 49.41
|
NCC#CC#CC1NC1S(O)(=O)=O
|
NCC#CC#CC1NC1S(=O)(=O)O
| false
|
CCCCCCC1CC1C(C)(C)C
|
C1CN1
| 200.219
| 46.8667
| -1.8624
| 4
| 3
| 21
| 102.33
|
CN1CC(=O)C=C2N=CON2C1=S
|
CN1CC(=O)C=C2N=CON2C1=S
| true
|
CC1CC(C)C(C)C2CCCC2C1
|
O=C1C=C2N=CON2C(=S)NC1
| 197.219
| 49.734
| -0.0973
| 4
| 0
| 20
| 45.14
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.