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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC#CCCS(=O)(=O)C(O)C(N)=N
|
CC#CCCS(=O)(=O)C(O)C(=N)N
| false
|
CCCCCC(C)(C)C(C)C(C)C
| 204.251
| 49.7747
| -0.93103
| 4
| 3
| 25
| 104.24
|
|
NC(=N)C1=NSC=C1C=CCC=C
|
C=CCC=Cc1csnc1C(=N)N
| false
|
CCCCCC1CCCC1C(C)C
|
c1cnsc1
| 193.275
| 56.9781
| 2.01647
| 3
| 2
| 24
| 62.76
|
CCC1C2OC3C1C2S(=O)(=O)C3O
|
CCC1C2OC3C1C2S(=O)(=O)C3O
| true
|
CCC1C2CC3C1C2C(C)(C)C3C
|
O=S1(=O)CC2OC3CC2C31
| 204.247
| 44.6466
| -0.4748
| 4
| 1
| 25
| 63.6
|
O=CC(=O)N1N=CC2CC2S1(=O)=O
|
O=CC(=O)N1N=CC2CC2S1(=O)=O
| true
|
CCC(C)C1CCC2CC2C1(C)C
|
O=S1(=O)NN=CC2CC21
| 202.191
| 42.2168
| -1.2684
| 5
| 0
| 19
| 83.88
|
CC=CCCN1CC2CC2S1(=O)=O
|
CC=CCCN1CC2CC2S1(=O)=O
| true
|
CCCCCC1CC2CC2C1(C)C
|
O=S1(=O)NCC2CC21
| 201.291
| 51.8188
| 0.9865
| 2
| 0
| 28
| 37.38
|
NC=CC(=O)NNC1CCS1(=O)=O
|
NC=CC(=O)NNC1CCS1(=O)=O
| true
|
CCCC(C)CCC1CCC1(C)C
|
O=S1(=O)CCC1
| 205.239
| 46.7976
| -1.7758
| 5
| 3
| 24
| 101.29
|
CC1(COCO1)C1COS(=O)(=O)C1
|
CC1(C2COS(=O)(=O)C2)COCO1
| false
|
CC1(C)CCC(C2(C)CCCC2)C1
|
O=S1(=O)CC(C2COCO2)CO1
| 208.235
| 43.5378
| -0.2744
| 5
| 0
| 25
| 61.83
|
CC1NCC1(N)C(N)C1=NC=CS1
|
CC1NCC1(N)C(N)c1nccs1
| false
|
CC1CCC1(C)C(C)C1CCCC1
|
c1csc(CC2CNC2)n1
| 198.295
| 53.4255
| -0.1679
| 5
| 3
| 27
| 76.96
|
OC1CS(=O)(=O)N2N3CC3CN=C12
|
O=S1(=O)CC(O)C2=NCC3CN3N21
| false
|
CC1CC(C)(C)C2C1CCC1CC12
|
O=S1(=O)CCC2=NCC3CN3N21
| 203.223
| 44.4286
| -1.996
| 5
| 1
| 22
| 72.98
|
N=CNC1CC1COC1=CN=NS1
|
N=CNC1CC1COc1cnns1
| false
|
CCCC1CC1CCC1CCCC1
|
c1nnsc1OCC1CC1
| 198.251
| 49.2184
| 0.50207
| 5
| 2
| 23
| 70.89
|
NCC1C(=O)OC2=NC=C(Cl)C=C12
|
NCC1C(=O)Oc2ncc(Cl)cc21
| false
|
CCC1C(C)CC2CCC(C)CC21
|
O=C1Cc2cccnc2O1
| 198.609
| 46.6774
| 0.6963
| 4
| 1
| 20
| 65.21
|
O=C(C#C)C1=C(SC=C1)C=CC#N
|
C#CC(=O)c1ccsc1C=CC#N
| false
|
CCCCC1CCCC1C(C)CC
|
c1ccsc1
| 187.223
| 52.1295
| 2.10078
| 3
| 0
| 18
| 40.86
|
N=CN(C1CC(=O)C1)C1=CSN=N1
|
N=CN(c1csnn1)C1CC(=O)C1
| false
|
CCC(C1CCCC1)C1CC(C)C1
|
O=C1CC(Nc2csnn2)C1
| 196.235
| 49.2007
| 0.68307
| 5
| 1
| 21
| 69.94
|
NC1C2C=COC11CC2OS1(=O)=O
|
NC1C2C=COC13CC2OS3(=O)=O
| false
|
CC1C2CCCC13CC2CC3(C)C
|
O=S1(=O)OC2CC13CC2C=CO3
| 203.219
| 42.8312
| -0.6976
| 5
| 1
| 22
| 78.62
|
CCC=C(CC)CS(=O)(=O)ON=C
|
C=NOS(=O)(=O)CC(=CCC)CC
| false
|
CCCC(CC)CC(C)(C)CCC
| 205.279
| 53.0858
| 1.6948
| 4
| 0
| 28
| 55.73
|
|
OC1C(NN=C)C=CC=CS1(=O)=O
|
C=NNC1C=CC=CS(=O)(=O)C1O
| false
|
CCCC1CCCCC(C)(C)C1C
|
O=S1(=O)C=CC=CCC1
| 202.235
| 49.6793
| -0.6231
| 5
| 2
| 23
| 78.76
|
NC1CC2=C1C(=N)C(Cl)=CC(=O)N2
|
N=c1c(Cl)cc(=O)[nH]c2c1C(N)C2
| false
|
CC1CC(C)C(C)C2C(C)CC2C1
|
N=c1ccc(=O)[nH]c2c1CC2
| 197.625
| 48.5598
| 0.06367
| 3
| 3
| 21
| 82.73
|
O=C1CCC(CN1)S(=O)(=O)N1CC1
|
O=C1CCC(S(=O)(=O)N2CC2)CN1
| false
|
CC1CCC(C(C)(C)C2CC2)CC1
|
O=C1CCC(S(=O)(=O)N2CC2)CN1
| 204.251
| 46.5245
| -1.0896
| 3
| 1
| 25
| 66.25
|
CC(C=NO)N(C)C1=C(O)C=CS1
|
CC(C=NO)N(C)c1sccc1O
| false
|
CCCC(C)C(C)C1CCCC1C
|
c1ccsc1
| 200.263
| 54.1273
| 1.7384
| 5
| 2
| 25
| 56.06
|
CC1=C(C)C2=C(S1)N1CC2(C1)C#C
|
C#CC12CN(C1)c1sc(C)c(C)c12
| false
|
CCC12CC(C1)C1CC(C)C(C)C12
|
c1cc2c(s1)N1CC2C1
| 189.283
| 56.517
| 2.06954
| 2
| 0
| 24
| 3.24
|
CN1C(=C)C(O)C2=NS(=O)(=O)N=C12
|
C=C1C(O)C2=NS(=O)(=O)N=C2N1C
| false
|
CC1C(C)C2CC(C)(C)CC2C1C
|
C=C1CC2=NS(=O)(=O)N=C2N1
| 201.207
| 46.6996
| -1.0957
| 4
| 1
| 20
| 82.33
|
CC(N1C2CC(=O)CC12)S(O)(=O)=O
|
CC(N1C2CC(=O)CC21)S(=O)(=O)O
| false
|
CC1CC2C(C1)C2C(C)C(C)(C)C
|
O=C1CC2NC2C1
| 205.235
| 44.6666
| -0.3641
| 4
| 1
| 24
| 74.45
|
CN1CC2=COC(C2)CONC1=S
|
CN1CC2=COC(CONC1=S)C2
| false
|
CC1CCCC2CCC(C2)CC1C
|
S=C1NCC2=COC(CON1)C2
| 200.263
| 51.8887
| 0.4107
| 3
| 1
| 25
| 33.73
|
CN(C)CCN1CCNC(=S)N1C
|
CN(C)CCN1CCNC(=S)N1C
| true
|
CC(C)CCC1CCCC(C)C1C
|
S=C1NCCNN1
| 202.327
| 58.4907
| -0.4151
| 3
| 1
| 31
| 21.75
|
CCC1CC2C=CS(=O)(=O)CCN12
|
CCC1CC2C=CS(=O)(=O)CCN21
| false
|
CCC1CC2CCC(C)(C)CCC12
|
O=S1(=O)C=CC2CCN2CC1
| 201.291
| 52.1168
| 0.7814
| 3
| 0
| 28
| 37.38
|
CS(=O)(=O)N1CCC2N1C=NC2=N
|
CS(=O)(=O)N1CCC2C(=N)N=CN21
| false
|
CC1CCC2C1CCC2C(C)(C)C
|
N=C1N=CN2NCCC12
| 202.239
| 48.0125
| -0.74353
| 4
| 1
| 23
| 76.83
|
CC=C(C)C(C=C)S(=O)(=O)C=NO
|
C=CC(C(C)=CC)S(=O)(=O)C=NO
| false
|
CCCC(C)(C)C(CC)C(C)CC
| 203.263
| 52.6143
| 1.3395
| 4
| 1
| 26
| 66.73
|
|
CC=CC(=CC1=CC(=O)SN1)C#C
|
C#CC(C=CC)=Cc1cc(=O)s[nH]1
| false
|
CCCC(CC)CC1CCC(C)C1
|
O=c1cc[nH]s1
| 191.255
| 56.5637
| 2.0291
| 2
| 1
| 22
| 32.86
|
NC=C1CC2=C(O)OC=C2S1(=O)=O
|
NC=C1Cc2c(coc2O)S1(=O)=O
| false
|
CCC1CC2C(C)CCC2C1(C)C
|
C=C1Cc2cocc2S1(=O)=O
| 201.203
| 43.533
| 0.1151
| 5
| 2
| 20
| 93.53
|
COCC1(N)C(C)=CC2=C1C=NS2
|
COCC1(N)C(C)=Cc2sncc21
| false
|
CCCC1(C)C(C)CC2CCCC21
|
C1=Cc2sncc2C1
| 196.275
| 53.5064
| 1.3604
| 4
| 1
| 25
| 48.14
|
CCC(N)=C(COC)S(=O)(=O)NO
|
CCC(N)=C(COC)S(=O)(=O)NO
| true
|
CCCC(C(C)CC)C(C)(C)CC
| 210.255
| 47.2224
| -0.4783
| 5
| 3
| 27
| 101.65
|
|
CCON=C1OC2=C(S1)C(C)=NN2
|
CCON=c1oc2[nH]nc(C)c2s1
| false
|
CCCCC1CC2CCC(C)C2C1
|
N=c1oc2[nH]ncc2s1
| 199.235
| 48.1627
| 1.37802
| 5
| 1
| 22
| 63.41
|
O=S(=O)(CN1CC=NN=C1)C1CC1
|
O=S(=O)(CN1C=NN=CC1)C1CC1
| false
|
CC(C)(CC1CCCCC1)C1CC1
|
O=S(=O)(CN1C=NN=CC1)C1CC1
| 201.251
| 50.4988
| -0.1492
| 5
| 0
| 24
| 62.1
|
NC1COC2=C1SC(C1CC1)=C2Cl
|
NC1COc2c1sc(C1CC1)c2Cl
| false
|
CC1CCC2C(C)C(C3CC3)CC12
|
c1c(C2CC2)sc2c1OCC2
| 215.705
| 53.7274
| 2.6711
| 3
| 1
| 23
| 35.25
|
CC(C=CS(O)(=O)=O)=CC=CCO
|
CC(C=CS(=O)(=O)O)=CC=CCO
| false
|
CCCCCC(C)CCC(C)(C)C
| 204.247
| 50.6714
| 0.8827
| 3
| 2
| 25
| 74.6
|
|
O=S1(=O)OCC2C=CC=CC22CC12
|
O=S1(=O)OCC2C=CC=CC23CC31
| false
|
CC1(C)CCC2CCCCC23CC13
|
O=S1(=O)OCC2C=CC=CC23CC31
| 198.243
| 47.4798
| 0.8473
| 3
| 0
| 23
| 43.37
|
CC#CC1(C)C(C#C)C1S(O)(=O)=O
|
C#CC1C(S(=O)(=O)O)C1(C)C#CC
| false
|
CCCC1(C)C(CC)C1C(C)(C)C
|
C1CC1
| 198.243
| 49.2166
| 0.5354
| 2
| 1
| 23
| 54.37
|
C(C1=NC=CS1)C1=CC=COCO1
|
C1=COCOC(Cc2nccs2)=C1
| false
|
C1CCCC(CC2CCCC2)CC1
|
C1=COCOC(Cc2nccs2)=C1
| 195.243
| 50.078
| 2.0875
| 4
| 0
| 22
| 31.35
|
OC1(CCC1=O)C1=C(SC=N1)C=O
|
O=Cc1scnc1C1(O)CCC1=O
| false
|
CCC1CCCC1C1(C)CCC1C
|
O=C1CCC1c1cscn1
| 197.215
| 45.6393
| 0.5061
| 5
| 1
| 20
| 67.26
|
OS(=O)(=O)C12CC3N=C(N1)C1C3C21
|
O=S(=O)(O)C12CC3N=C(N1)C1C3C12
| false
|
CC(C)(C)C12CC3CC(C1)C1C3C12
|
C1C2N=C3NC1C1C3C21
| 200.219
| 43.7253
| -0.7797
| 4
| 2
| 21
| 78.76
|
CC#CCC=NNC1=NSC=C1C
|
CC#CCC=NNc1nscc1C
| false
|
CCCCCCCC1CCCC1C
|
c1cnsc1
| 193.275
| 57.0327
| 2.26262
| 4
| 1
| 24
| 37.28
|
CC12CCNC3=CSC(COC1)=C23
|
CC12CCNc3csc(c31)COC2
| false
|
CC12CCCC3CCC(CCC1)C32
|
c1sc2c3c1NCCC3COC2
| 195.287
| 54.4337
| 2.3516
| 3
| 1
| 26
| 21.26
|
C1C2COC(=NNC12)C1=NC=NS1
|
c1nsc(C2=NNC3CC3CO2)n1
| false
|
C1CCC(C2CCC3CC3CC2)C1
|
c1nsc(C2=NNC3CC3CO2)n1
| 196.235
| 47.4287
| 0.208
| 6
| 1
| 21
| 59.4
|
CC=CS(=O)(=O)NC1=NSC=C1Cl
|
CC=CS(=O)(=O)Nc1nscc1Cl
| false
|
CCCC(C)(C)CC1CCCC1C
|
c1cnsc1
| 238.721
| 54.4805
| 2.0718
| 4
| 1
| 20
| 59.06
|
CC1=CC2=C(S1)C1NC2(C=C)C1O
|
C=CC12NC(c3sc(C)cc31)C2O
| false
|
CCC12CC(C3CC(C)CC31)C2C
|
c1cc2c(s1)C1CC2N1
| 193.271
| 52.8145
| 1.45662
| 3
| 2
| 24
| 32.26
|
C1OC2=NN=CC2N=C2SNC=C12
|
C1=NN=C2OCC3=CNSC3=NC12
| false
|
C1CC2CCC3CCCC3CC2C1
|
C1=NN=C2OCC3=CNSC3=NC12
| 194.219
| 51.9117
| 0.3169
| 6
| 1
| 19
| 58.34
|
CC=COCCC1=CC(O)=C(O)S1
|
CC=COCCc1cc(O)c(O)s1
| false
|
CCCCCCC1CC(C)C(C)C1
|
c1ccsc1
| 200.259
| 52.1186
| 2.252
| 4
| 2
| 25
| 49.69
|
CC1OCC=C(C)C(=C1)S(N)(=O)=O
|
CC1=CCOC(C)C=C1S(N)(=O)=O
| false
|
CC1CCCC(C)C(C(C)(C)C)C1
|
C1=CCOCC=C1
| 203.263
| 50.3612
| 0.5238
| 3
| 1
| 26
| 69.39
|
S=C1NNCC2(COC3COC23)N1
|
S=C1NNCC2(COC3COC32)N1
| false
|
CC1CCCC2(CCC3CCC32)C1
|
S=C1NNCC2(COC3COC32)N1
| 201.251
| 49.0831
| -1.4949
| 4
| 3
| 24
| 54.55
|
CC1=C(C#C)C2=CSN=C2C(O)=C1
|
C#Cc1c(C)cc(O)c2nscc12
| false
|
CCC1C(C)CC(C)C2CCCC12
|
c1ccc2nscc2c1
| 189.239
| 53.9568
| 2.29162
| 3
| 1
| 20
| 33.12
|
C=C1C2COCS(=O)(=O)C1C(=N)N2
|
C=C1C2COCS(=O)(=O)C1C(=N)N2
| true
|
CC1CC2CCCC(C)(C)C1C2C
|
C=C1C2COCS(=O)(=O)C1C(=N)N2
| 202.235
| 47.3172
| -0.73723
| 4
| 2
| 23
| 79.25
|
OC1=C(SN=C1C(=C)NC=O)C#N
|
C=C(NC=O)c1nsc(C#N)c1O
| false
|
CCCC(C)C1CCC(CC)C1C
|
c1cnsc1
| 195.203
| 46.7275
| 0.43708
| 5
| 2
| 18
| 86.01
|
CC(C=NN)C(=C)C1=NC(C)=NS1
|
C=C(c1nc(C)ns1)C(C)C=NN
| false
|
CCCC(C)C(C)C1CCC(C)C1
|
c1ncsn1
| 196.279
| 55.5234
| 1.44032
| 5
| 1
| 25
| 64.16
|
N#CC1=CSC2=C1CNC21CNC1
|
N#Cc1csc2c1CNC21CNC1
| false
|
CCC1CCC2C1CCC21CCC1
|
c1cc2c(s1)C1(CNC1)NC2
| 191.259
| 50.4214
| 0.52148
| 4
| 2
| 22
| 47.85
|
CCC1(C(N)=N)C(=O)C=CS1(=O)=O
|
CCC1(C(=N)N)C(=O)C=CS1(=O)=O
| false
|
CCC1(C(C)C)C(C)CCC1(C)C
|
O=C1C=CS(=O)(=O)C1
| 202.235
| 48.0029
| -0.41763
| 4
| 2
| 23
| 101.08
|
CN(C)CC1C(O)C1C1=NSN=C1
|
CN(C)CC1C(O)C1c1cnsn1
| false
|
CC(C)CC1C(C)C1C1CCCC1
|
c1nsnc1C1CC1
| 199.279
| 50.7008
| 0.174
| 5
| 1
| 26
| 49.25
|
CC1=C2NCC3C(C#N)C3C2=CS1
|
Cc1scc2c1NCC1C(C#N)C21
| false
|
CCC1C2CCC3C(C)CCC3C12
|
c1scc2c1NCC1CC21
| 190.271
| 52.8797
| 2.3352
| 3
| 1
| 23
| 35.82
|
CCC1C2C1(O)C(C)COS2(=O)=O
|
CCC1C2C1(O)C(C)COS2(=O)=O
| true
|
CCC1C2C(C)(C)CCC(C)C12C
|
O=S1(=O)OCCC2CC21
| 206.263
| 46.5546
| 0.122
| 4
| 1
| 27
| 63.6
|
CNN(CCC(C)=C)S(=O)(=O)C#N
|
C=C(C)CCN(NC)S(=O)(=O)C#N
| false
|
CCC(CCC(C)C)C(C)(C)CC
| 203.267
| 49.7295
| 0.19988
| 4
| 1
| 26
| 73.2
|
|
CCC1NC2CC2(C1=C)S(C)(=O)=O
|
C=C1C(CC)NC2CC12S(C)(=O)=O
| false
|
CCC1CC2CC2(C(C)(C)C)C1C
|
C=C1CNC2CC12
| 201.291
| 52.3345
| 0.4801
| 3
| 1
| 28
| 46.17
|
CNN(C=N)C=CS(=O)(=O)NC=C
|
C=CNS(=O)(=O)C=CN(C=N)NC
| false
|
CCCC(C)(C)CCC(CC)CC
| 204.255
| 51.0749
| -0.43603
| 4
| 3
| 25
| 85.29
|
|
CC1=CSC2=C1C1OC3CC3C1C2
|
Cc1csc2c1C1OC3CC3C1C2
| false
|
CC1CCC2CC3C4CC4CC3C12
|
c1cc2c(s1)CC1C2OC2CC21
| 192.283
| 51.971
| 2.68862
| 2
| 0
| 25
| 9.23
|
CNCC(C=C)S(=O)(=O)ON=CN
|
C=CC(CNC)S(=O)(=O)ON=CN
| false
|
CCCCC(C)(C)C(CC)CCC
| 207.255
| 50.5959
| -0.9912
| 5
| 2
| 26
| 93.78
|
|
C=C1CC2=NSN=C2C2CCCC12
|
C=C1Cc2nsnc2C2CCCC12
| false
|
CC1CC2CCCC2C2CCCC12
|
C=C1Cc2nsnc2C2CCCC12
| 192.287
| 52.835
| 2.5341
| 3
| 0
| 25
| 25.78
|
O=C1NC(=CS1)N1N=CCCC1=O
|
O=C1CCC=NN1c1csc(=O)[nH]1
| false
|
CC1CCC(C2CCCCC2C)C1
|
O=C1CCC=NN1c1csc(=O)[nH]1
| 197.219
| 50.1517
| 0.549
| 4
| 1
| 20
| 65.53
|
CC1CC1(C)CN(C(C)=N)C(N)=S
|
CC(=N)N(CC1(C)CC1C)C(N)=S
| false
|
CC(C)C(CC1(C)CC1C)C(C)C
|
C1CC1
| 199.323
| 58.7801
| 1.57527
| 2
| 2
| 30
| 53.11
|
CCC1(N)CNC(C=C1)S(N)(=O)=O
|
CCC1(N)C=CC(S(N)(=O)=O)NC1
| false
|
CCC1(C)CCC(C(C)(C)C)CC1
|
C1=CCNCC1
| 205.283
| 51.2473
| -1.1321
| 4
| 3
| 28
| 98.21
|
OC1(CN(CS1(=O)=O)C=N)C1CN1
|
N=CN1CC(O)(C2CN2)S(=O)(=O)C1
| false
|
CCC1CC(C)(C)C(C)(C2CC2)C1
|
O=S1(=O)CNCC1C1CN1
| 205.239
| 46.017
| -2.05823
| 5
| 3
| 24
| 103.4
|
NCCC(=C)CON1SC(=O)N=C1
|
C=C(CCN)COn1cnc(=O)s1
| false
|
CCCC(C)CCC1CCC(C)C1
|
O=c1nc[nH]s1
| 201.251
| 50.6324
| -0.3616
| 6
| 1
| 24
| 70.14
|
O=C1C=CCN=CN2C=CSC2=N1
|
O=C1C=CCN=CN2C=CSC2=N1
| true
|
CC1CCCCCC2CCCC2C1
|
O=C1C=CCN=CN2C=CSC2=N1
| 193.231
| 53.511
| 0.9871
| 4
| 0
| 20
| 45.03
|
OCC1=CC(C=C1)C1=CC(=N)SN1
|
N=c1cc(C2C=CC(CO)=C2)[nH]s1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
N=c1cc(C2C=CC=C2)[nH]s1
| 194.259
| 51.5742
| 1.12777
| 3
| 3
| 23
| 59.87
|
C=C1OCC(C=O)=CC2=C1SC=C2
|
C=C1OCC(C=O)=Cc2ccsc21
| false
|
CCC1CCC(C)C2CCCC2C1
|
C=C1OCC=Cc2ccsc21
| 192.239
| 53.346
| 2.3313
| 3
| 0
| 21
| 26.3
|
CCC1C(CO)OC2=CSC(=N)N12
|
CCC1C(CO)Oc2csc(=N)n21
| false
|
CCC1CC2CCC(C)C2C1CC
|
N=c1scc2n1CCO2
| 200.263
| 48.9935
| 0.73347
| 5
| 2
| 25
| 58.24
|
CCNC(=O)C1(N)C2NC(=S)NC12
|
CCNC(=O)C1(N)C2NC(=S)NC21
| false
|
CCCC(C)C1(C)C2CC(C)CC21
|
S=C1NC2CC2N1
| 200.267
| 52.0475
| -1.9515
| 3
| 4
| 25
| 79.18
|
OC1CC2(C1)N(C=CS2(=O)=O)N=C
|
C=NN1C=CS(=O)(=O)C12CC(O)C2
| false
|
CCC1CCC(C)(C)C12CC(C)C2
|
O=S1(=O)C=CNC12CCC2
| 202.235
| 47.4196
| -0.3454
| 5
| 1
| 23
| 69.97
|
CCNC(=S)N1CC(=O)C=CCN1
|
CCNC(=S)N1CC(=O)C=CCN1
| true
|
CCCC(C)C1CCCCC(C)C1
|
O=C1C=CCNNC1
| 199.279
| 55.1304
| -0.1737
| 3
| 2
| 26
| 44.37
|
CC#CCC(COC=O)NC(N)=S
|
CC#CCC(COC=O)NC(N)=S
| true
|
CCCCC(CCCC)CC(C)C
| 200.263
| 53.7921
| -0.2254
| 3
| 2
| 25
| 64.35
|
|
CS(=O)(=O)NC1=NCC(CC#N)=C1
|
CS(=O)(=O)NC1=NCC(CC#N)=C1
| true
|
CCCC1CCC(CC(C)(C)C)C1
|
C1=CCN=C1
| 199.235
| 48.5945
| -0.21222
| 4
| 1
| 22
| 82.32
|
CC1C=CC2CC12N1N=NSC1=O
|
CC1C=CC2CC12n1nnsc1=O
| false
|
CC1CCCC1C12CC1CCC2C
|
O=c1snnn1C12CC=CC1C2
| 195.247
| 48.554
| 0.6209
| 5
| 0
| 22
| 47.78
|
CC1=CC2(N)CNC2C2=NSC=C12
|
CC1=CC2(N)CNC2c2nscc21
| false
|
CC1CC2(C)CCC2C2CCCC12
|
C1=CC2CNC2c2nscc21
| 193.275
| 53.4271
| 0.9018
| 4
| 2
| 24
| 50.94
|
CC1(O)CC=CCNS(=O)(=O)C1N
|
CC1(O)CC=CCNS(=O)(=O)C1N
| true
|
CC1C(C)(C)CCCCCC1(C)C
|
O=S1(=O)CCCC=CCN1
| 206.267
| 49.2787
| -1.0985
| 4
| 3
| 27
| 92.42
|
NCC1C2CC2C2=C(N)SC(=N)N12
|
N=c1sc(N)c2n1C(CN)C1CC21
| false
|
CCC1C2CC2C2C(C)CC(C)C12
|
N=c1scc2n1CC1CC21
| 196.279
| 51.5155
| 0.22817
| 5
| 3
| 25
| 80.82
|
CCC1=COC(CC2=NSN=N2)C1
|
CCC1=COC(Cc2nnsn2)C1
| false
|
CCC1CCC(CC2CCCC2)C1
|
C1=COC(Cc2nnsn2)C1
| 197.263
| 49.272
| 1.5584
| 5
| 0
| 24
| 47.9
|
ClC1=CN2C=C1C(=O)NC=NN=C2
|
O=c1[nH]cnncn2cc(Cl)c1c2
| false
|
CC1CCCCCC2CC(C)C1C2
|
O=c1[nH]cnncn2ccc1c2
| 196.597
| 47.4317
| 0.6332
| 4
| 1
| 18
| 63.05
|
C=C1NC(=S)N2C(CC3CN23)C1=C
|
C=C1NC(=S)N2C(CC3CN32)C1=C
| false
|
CC1CC(C)C2C3CC3CC2C1C
|
C=C1NC(=S)N2C(CC3CN32)C1=C
| 193.275
| 54.7517
| 0.6179
| 2
| 1
| 24
| 18.28
|
CCC(=C)N(OCCO)C(=S)NN
|
C=C(CC)N(OCCO)C(=S)NN
| false
|
CCCCC(C(C)CC)C(C)CC
| 205.283
| 54.2289
| -0.1158
| 4
| 3
| 28
| 70.75
|
|
OC1=CSC=C1NC(CC=O)C#N
|
N#CC(CC=O)Nc1cscc1O
| false
|
CCCC(CC)CC1CCCC1C
|
c1ccsc1
| 196.231
| 49.6885
| 1.34678
| 5
| 2
| 21
| 73.12
|
O=C1SN2C(NC3C4NCCC234)=N1
|
O=c1nc2n(s1)C13CCNC1C3N2
| false
|
CC1CC2CC3C4CCCC43C2C1
|
O=c1nc2n(s1)C13CCNC1C3N2
| 196.235
| 48.1664
| -0.8303
| 6
| 2
| 21
| 58.95
|
CCC(CC)NN(C)C(=S)NC=O
|
CCC(CC)NN(C)C(=S)NC=O
| true
|
CCCC(C)C(C)CC(CC)CC
| 203.311
| 57.0664
| 0.6423
| 3
| 2
| 30
| 44.37
|
|
CC#CC1=C(OC=C)C(=O)SN1N
|
C=COc1c(C#CC)n(N)sc1=O
| false
|
CCCC1C(C)CC(C)C1CCC
|
O=c1cc[nH]s1
| 196.231
| 52.1064
| 0.5173
| 5
| 1
| 21
| 57.25
|
CC=CC1C2NC(C=O)S(=O)(=O)C12
|
CC=CC1C2NC(C=O)S(=O)(=O)C12
| true
|
CCCC1C2CC(CC)C(C)(C)C12
|
O=S1(=O)CNC2CC21
| 201.247
| 47.7875
| -0.5275
| 4
| 1
| 24
| 63.24
|
CC1C=CC2C3C2C2=CSN=C2N13
|
CC1C=CC2C3c4csnc4N1C23
| false
|
CC1CCC2C3C4CCCC4C1C23
|
C1=CC2C3c4csnc4N(C1)C23
| 190.271
| 53.214
| 2.0034
| 3
| 0
| 23
| 16.13
|
CN1C=CC2=C1SC1=C2NC2CC12
|
Cn1ccc2c3c(sc21)C1CC1N3
| false
|
CC1CCC2C1CC1C3CC3CC21
|
c1cc2c3c(sc2[nH]1)C1CC1N3
| 190.271
| 55.5647
| 2.5212
| 3
| 1
| 23
| 16.96
|
CC#CS(=O)(=O)OC1C2CCC1O2
|
CC#CS(=O)(=O)OC1C2CCC1O2
| true
|
CCCC(C)(C)CC1C2CCC1C2
|
C1CC2CC1O2
| 202.231
| 45.1378
| 0.2434
| 4
| 0
| 23
| 52.6
|
CN=C1C=CC2=C(NOC2)C(Cl)=C1
|
CN=c1ccc2c(c(Cl)c1)NOC2
| false
|
CCC1CCC2CCCC2C(C)C1
|
N=c1ccc2c(cc1)NOC2
| 196.637
| 51.3507
| 1.7276
| 3
| 1
| 22
| 33.62
|
O=S1(=O)NCC2=CCCCON=C12
|
O=S1(=O)NCC2=CCCCON=C21
| false
|
CC1(C)CCC2CCCCCCC21
|
O=S1(=O)NCC2=CCCCON=C21
| 202.235
| 47.6265
| -0.0303
| 4
| 1
| 23
| 67.76
|
COC=CCCC(O)C1=CSC=N1
|
COC=CCCC(O)c1cscn1
| false
|
CCCCCCC(C)C1CCCC1
|
c1cscn1
| 199.275
| 52.4568
| 2.1168
| 4
| 1
| 26
| 42.35
|
CCCC=C(OC)C1=NSC(=O)N1
|
CCCC=C(OC)c1nsc(=O)[nH]1
| false
|
CCCCC(CC)C1CCC(C)C1
|
O=c1[nH]cns1
| 200.263
| 52.6287
| 1.6188
| 4
| 1
| 25
| 54.98
|
CCC1=C(CC(=C)CO)SN=C1C
|
C=C(CO)Cc1snc(C)c1CC
| false
|
CCC(C)CC1CCC(C)C1CC
|
c1cnsc1
| 197.303
| 56.1588
| 2.10492
| 3
| 1
| 28
| 33.12
|
C#CC1CC2=C(CN=CN1)SC=C2
|
C#CC1Cc2ccsc2CN=CN1
| false
|
CCC1CCCCC2CCCC2C1
|
C1=NCc2sccc2CCN1
| 190.271
| 55.9757
| 1.4239
| 3
| 1
| 23
| 24.39
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.