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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC12OC(CC1C)C(=C)S2(=O)=O
|
C=C1C2CC(C)C(CC)(O2)S1(=O)=O
| false
|
CCC12CC(CC1C)C(C)C2(C)C
|
C=C1C2CCC(O2)S1(=O)=O
| 202.275
| 49.7358
| 1.4598
| 3
| 0
| 27
| 43.37
|
CCC1N=C2C=CC(=O)N2S1(=O)=O
|
CCC1N=C2C=CC(=O)N2S1(=O)=O
| true
|
CCC1CC2CCC(C)C2C1(C)C
|
O=C1C=CC2=NCS(=O)(=O)N12
| 200.219
| 46.4198
| -0.1372
| 4
| 0
| 21
| 66.81
|
CC1CC1(CNC(N)=S)C(C)=NO
|
CC(=NO)C1(CNC(N)=S)CC1C
| false
|
CCC(C)C1(CCC(C)C)CC1C
|
C1CC1
| 201.295
| 55.8976
| 0.6959
| 3
| 3
| 28
| 70.64
|
[O-][N+](=O)C1=NC=C(S1)C#CCC=O
|
O=CCC#Cc1cnc([N+](=O)[O-])s1
| false
|
CCCCCC1CCC(C(C)C)C1
|
c1cscn1
| 196.187
| 46.3274
| 0.9918
| 5
| 0
| 17
| 73.1
|
ON1C=CC(C2=CC=NS2)=C1C=C
|
C=Cc1c(-c2ccns2)ccn1O
| false
|
CCC1C(C)CCC1C1CCCC1
|
c1cc(-c2cc[nH]c2)sn1
| 192.243
| 52.8155
| 2.4919
| 4
| 1
| 21
| 38.05
|
CC(C)N=C(N1CC1)C1=CSC=C1
|
CC(C)N=C(c1ccsc1)N1CC1
| false
|
CC(C)CC(C1CCCC1)C1CC1
|
N=C(c1ccsc1)N1CC1
| 194.303
| 57.565
| 2.2187
| 2
| 0
| 27
| 15.37
|
NN=C1CC2=C(SC=N2)C1C(O)=O
|
NN=C1Cc2ncsc2C1C(=O)O
| false
|
CCC1CC2CCCC2C1C(C)C
|
N=C1Cc2ncsc2C1
| 197.219
| 47.8172
| 0.1821
| 5
| 2
| 20
| 88.57
|
CC1(O)C(=C)C2=C(C(O)=CS2)C1=O
|
C=C1c2scc(O)c2C(=O)C1(C)O
| false
|
CC1CCC2C1C(C)C(C)(C)C2C
|
C=C1CC(=O)c2ccsc21
| 196.227
| 49.9721
| 1.4142
| 4
| 2
| 21
| 57.53
|
CC12CC(NC1C#N)C1=NSC=C21
|
CC12CC(NC1C#N)c1nscc12
| false
|
CCC1CC2CC1(C)C1CCCC21
|
c1snc2c1C1CNC2C1
| 191.259
| 49.3607
| 1.34098
| 4
| 1
| 22
| 48.71
|
CS(=O)(=O)N1N=CC2C(CC=O)C12
|
CS(=O)(=O)N1N=CC2C(CC=O)C21
| false
|
CCCC1C2CCC(C(C)(C)C)C12
|
C1=NNC2CC12
| 202.235
| 46.6238
| -0.549
| 4
| 0
| 23
| 66.81
|
COCC1CC(C)=CS(=O)(=O)N1O
|
COCC1CC(C)=CS(=O)(=O)N1O
| true
|
CCCC1CC(C)CC(C)(C)C1C
|
O=S1(=O)C=CCCN1
| 207.251
| 46.5833
| 0.3299
| 4
| 1
| 26
| 66.84
|
CNC1=C(C=C(S1)[N+]([O-])=O)C(C)N
|
CNc1sc([N+](=O)[O-])cc1C(C)N
| false
|
CCC1CC(C(C)C)CC1C(C)C
|
c1ccsc1
| 201.251
| 53.1225
| 1.7177
| 5
| 2
| 24
| 81.19
|
CC1=C(N)COCS(=O)(=O)NC1=O
|
CC1=C(N)COCS(=O)(=O)NC1=O
| true
|
CC1CCCC(C)(C)CC(C)C1C
|
O=C1C=CCOCS(=O)(=O)N1
| 206.223
| 44.7689
| -1.3472
| 5
| 2
| 23
| 98.49
|
CNC1C(=O)CC11CS(=O)(=O)CO1
|
CNC1C(=O)CC12CS(=O)(=O)CO2
| false
|
CCC1C(C)CC12CCC(C)(C)C2
|
O=C1CC2(C1)CS(=O)(=O)CO2
| 205.235
| 44.9415
| -1.3115
| 5
| 1
| 24
| 72.47
|
CC1=CNC(=S)NC1(C)CC(N)=N
|
CC1=CNC(=S)NC1(C)CC(=N)N
| false
|
CC(C)CC1(C)CC(C)CCC1C
|
S=C1NC=CCN1
| 198.295
| 57.5625
| 0.45267
| 2
| 4
| 27
| 73.93
|
CC1=C(C=C(S1)C=C)N1CC1C=C
|
C=Cc1cc(N2CC2C=C)c(C)s1
| false
|
CCC1CC(C)C(C2CC2CC)C1
|
c1cc(N2CC2)cs1
| 191.299
| 60.478
| 3.07412
| 2
| 0
| 26
| 3.01
|
CON1C(=S)N(O)C2C3OC3C=C12
|
CON1C(=S)N(O)C2C1=CC1OC12
| false
|
CCC1C(C)C(C)C2C3CC3CC12
|
S=C1NC2=CC3OC3C2N1
| 200.219
| 45.6035
| -0.127
| 4
| 1
| 21
| 48.47
|
OC1COC1C#CC1=CSC=C1O
|
Oc1cscc1C#CC1OCC1O
| false
|
CC1CCCC1CCC1CCC1C
|
C(#CC1CCO1)c1ccsc1
| 196.227
| 48.6086
| 0.5649
| 4
| 2
| 21
| 49.69
|
CC=C1C(=N)N=C(N)C(C)S1(=O)=O
|
CC=C1C(=N)N=C(N)C(C)S1(=O)=O
| true
|
CCC1C(C)CC(C)C(C)C1(C)C
|
C=C1C(=N)N=CCS1(=O)=O
| 201.251
| 51.4879
| 0.04157
| 4
| 2
| 24
| 96.37
|
NC1CC2N(OCC2=C1)C(=S)NO
|
NC1C=C2CON(C(=S)NO)C2C1
| false
|
CCC(C)C1CCC2CC(C)CC21
|
C1=C2CONC2CC1
| 201.251
| 49.7746
| -0.4767
| 4
| 3
| 24
| 70.75
|
CC1CC(C)(C)C2=C1SC(C=O)=C2
|
CC1CC(C)(C)c2cc(C=O)sc21
| false
|
CCC1CC2C(C)CC(C)(C)C2C1
|
c1cc2c(s1)CCC2
| 194.299
| 55.7645
| 3.3454
| 2
| 0
| 27
| 17.07
|
C1CN(C1)N=C1SN2C=CNC2=C1
|
c1cn2sc(=NN3CCC3)cc2[nH]1
| false
|
C1CC(CC2CC3CCCC3C2)C1
|
c1cn2sc(=NN3CCC3)cc2[nH]1
| 194.263
| 51.3777
| 0.8503
| 4
| 1
| 23
| 35.8
|
CC(C)CC#CC1NC(=S)N2CC12
|
CC(C)CC#CC1NC(=S)N2CC12
| true
|
CC(C)CCCC1CC(C)C2CC12
|
S=C1NCC2CN12
| 194.303
| 57.2467
| 0.9768
| 1
| 1
| 27
| 15.04
|
COC1=C(C2CN2N=C)C(O)=CS1
|
C=NN1CC1c1c(O)csc1OC
| false
|
CCC1CC1C1C(C)CCC1CC
|
c1cc(C2CN2)cs1
| 198.247
| 51.5318
| 1.4346
| 5
| 1
| 23
| 44.83
|
O=C1NC2=C(S1)C1OC3C1COC23
|
O=c1[nH]c2c(s1)C1OC3C2OCC13
| false
|
CC1CC2C3CCC4C3CC4C2C1
|
O=c1[nH]c2c(s1)C1OC3C2OCC13
| 197.215
| 44.7367
| 0.5774
| 4
| 1
| 20
| 51.32
|
CNC1=C2N(C=C1N)C1=CSC=C21
|
CNc1c(N)cn2c1-c1cscc1-2
| false
|
CCC1C(C)CC2C3CCCC3C12
|
c1cc2n(c1)-c1cscc1-2
| 191.259
| 56.5991
| 2.1431
| 4
| 2
| 22
| 42.98
|
O=CCC=CC(=O)C1COS1(=O)=O
|
O=CCC=CC(=O)C1COS1(=O)=O
| true
|
CCCCCC(C)C1CCC1(C)C
|
O=S1(=O)CCO1
| 204.203
| 43.4878
| -0.5707
| 5
| 0
| 21
| 77.51
|
COC(ONC(N)=S)C(C)=CCO
|
COC(ONC(N)=S)C(C)=CCO
| true
|
CCCC(C)C(CC)CCC(C)C
| 206.267
| 52.6459
| -0.3377
| 4
| 3
| 27
| 76.74
|
|
CC1=C(NC2=C(C)SN=N2)N=CO1
|
Cc1ocnc1Nc1nnsc1C
| false
|
CC1CCCC1CC1CCCC1C
|
c1nc(Nc2csnn2)co1
| 196.235
| 49.1687
| 1.88654
| 6
| 1
| 21
| 63.84
|
CC(CO)S(=O)(=O)C(=N)NCCO
|
CC(CO)S(=O)(=O)C(=N)NCCO
| true
|
CCCCC(C)C(C)(C)C(C)CC
| 210.255
| 48.2828
| -1.70133
| 5
| 4
| 27
| 110.48
|
|
OC1=CN=C(S1)C(OCC=O)C#C
|
C#CC(OCC=O)c1ncc(O)s1
| false
|
CCCCC(CC)C1CCC(C)C1
|
c1cscn1
| 197.215
| 47.3688
| 0.7385
| 5
| 1
| 20
| 59.42
|
CCCN1OC(=O)C(Cl)=C(C)C1=N
|
CCCn1oc(=O)c(Cl)c(C)c1=N
| false
|
CCCC1CC(C)C(C)C(C)C1C
|
N=c1ccc(=O)o[nH]1
| 202.641
| 48.8607
| 1.29259
| 4
| 1
| 24
| 58.99
|
CC=CC1(O)CC1C(C)S(O)(=O)=O
|
CC=CC1(O)CC1C(C)S(=O)(=O)O
| false
|
CCCC1(C)CC1C(C)C(C)(C)C
|
C1CC1
| 206.263
| 48.8814
| 0.5898
| 3
| 2
| 27
| 74.6
|
OC(CNN=CS(=O)(=O)C=O)C#C
|
C#CC(O)CNN=CS(=O)(=O)C=O
| false
|
CCC(C)CCCCC(C)(C)CC
| 204.207
| 47.0048
| -1.8816
| 6
| 2
| 21
| 95.83
|
|
CC1=CC=NC2=C1C(=C)NS2(=O)=O
|
C=C1NS(=O)(=O)c2nccc(C)c21
| false
|
CC1CCCC2C1C(C)CC2(C)C
|
C=C1NS(=O)(=O)c2ncccc21
| 196.231
| 48.3295
| 0.65262
| 3
| 1
| 21
| 59.06
|
CC12CC=CC1S(=O)(=O)OC(=C)C2
|
C=C1CC2(C)CC=CC2S(=O)(=O)O1
| false
|
CC1CC(C)(C)C2CCCC2(C)C1
|
C=C1CC2CC=CC2S(=O)(=O)O1
| 200.259
| 49.4138
| 1.585
| 3
| 0
| 25
| 43.37
|
CCC1=C(N)N=C(CC(=O)CO)S1
|
CCc1sc(CC(=O)CO)nc1N
| false
|
CCC(C)CC1CC(C)C(CC)C1
|
c1cscn1
| 200.263
| 51.7012
| 0.3916
| 5
| 2
| 25
| 76.21
|
CC=NN=C1CS(=O)(=O)N(C)C=N1
|
CC=NN=C1CS(=O)(=O)N(C)C=N1
| true
|
CCCCC1CCC(C)C(C)(C)C1
|
N=C1CS(=O)(=O)NC=N1
| 202.239
| 51.6428
| -0.3059
| 4
| 0
| 23
| 74.46
|
CC1N2C=NSC2=NC2CC1(O)C2
|
CC1N2C=NSC2=NC2CC1(O)C2
| true
|
CC1C2CCCC2CC2CC1(C)C2
|
C1=NSC2=NC3CC(C3)CN12
| 197.263
| 52.7908
| 0.6301
| 5
| 1
| 24
| 48.19
|
CC1C(CNC2=C(N)C=CS2)N1C
|
CC1C(CNc2sccc2N)N1C
| false
|
CC1CCCC1CCC1C(C)C1C
|
c1csc(NCC2CN2)c1
| 197.307
| 58.2341
| 1.4447
| 4
| 2
| 28
| 41.06
|
CN1NC(=S)N(CCOC1=N)C=C
|
C=CN1CCOC(=N)N(C)NC1=S
| false
|
CCC1CCCC(C)C(C)CC1C
|
N=C1NNC(=S)NCCO1
| 200.267
| 54.0784
| 0.11817
| 3
| 2
| 25
| 51.59
|
OCC1C2CN1CC1=CSC=C1N2
|
OCC1C2CN1Cc1cscc1N2
| false
|
CCC1C2CC3CCCC3CC1C2
|
c1scc2c1CN1CC(C1)N2
| 196.275
| 53.0135
| 0.7187
| 4
| 2
| 25
| 35.5
|
CNN=C1SC(=O)N2C=C(C)CN12
|
CNN=c1sc(=O)n2n1CC(C)=C2
| false
|
CCCC1CC(C)C2CC(C)CC12
|
N=c1sc(=O)n2n1CC=C2
| 198.251
| 51.1387
| -0.3792
| 6
| 1
| 23
| 51.32
|
NC1=C2CC=CC2=C(S1)C(=C)C=O
|
C=C(C=O)c1sc(N)c2c1C=CC2
| false
|
CCC(C)C1CC(C)C2CCCC21
|
C1=Cc2cscc2C1
| 191.255
| 56.5674
| 2.1117
| 3
| 1
| 22
| 43.09
|
CC1=NC2=NCC=CN(C=O)N2S1
|
CC1=NC2=NCC=CN(C=O)N2S1
| true
|
CCC1CCCCC2CC(C)CC12
|
C1=CNN2SC=NC2=NC1
| 196.235
| 51.884
| 0.6253
| 5
| 0
| 21
| 48.27
|
CC1N2C=NC(C)=C(Cl)C2=NC1=O
|
CC1=C(Cl)C2=NC(=O)C(C)N2C=N1
| false
|
CC1CC2C(C)C(C)CCC2C1C
|
O=C1CN2C=NC=CC2=N1
| 197.625
| 50.788
| 1.1278
| 3
| 0
| 21
| 45.03
|
C=CC1=CC2=C(CC3=C2C=CS3)N1
|
C=Cc1cc2c([nH]1)Cc1sccc1-2
| false
|
CCC1CC2CC3CCCC3C2C1
|
c1cc2c([nH]1)Cc1sccc1-2
| 187.267
| 57.0027
| 3.2904
| 1
| 1
| 22
| 15.79
|
CC1(CNS(=O)(=O)NC=CC1)C#N
|
CC1(C#N)CC=CNS(=O)(=O)NC1
| false
|
CCC1(C)CCCCC(C)(C)CC1
|
O=S1(=O)NC=CCCCN1
| 201.251
| 47.5352
| -0.14232
| 3
| 2
| 24
| 81.99
|
NCC1(CCC2=C1C=CS2)N1CC1
|
NCC1(N2CC2)CCc2sccc21
| false
|
CCC1(C2CC2)CCC2CCCC21
|
c1cc2c(s1)CCC2N1CC1
| 194.303
| 54.9454
| 1.1639
| 3
| 1
| 27
| 29.03
|
NCCC=C1OCOC2=C1SC=N2
|
NCCC=C1OCOc2ncsc21
| false
|
CCCCC1CCCC2CCCC12
|
C=C1OCOc2ncsc21
| 198.247
| 50.3424
| 1.1993
| 5
| 1
| 23
| 57.37
|
O=CC12NC(=S)NC11C=COCC21
|
O=CC12NC(=S)NC13C=COCC23
| false
|
CCC12CC(C)CC13CCCCC23
|
S=C1NC2C3COC=CC32N1
| 196.231
| 48.9774
| -0.6857
| 3
| 2
| 21
| 50.36
|
CON1C=NC2C=NOS(=O)(=O)C12
|
CON1C=NC2C=NOS(=O)(=O)C21
| false
|
CCC1CCC2CCCC(C)(C)C12
|
O=S1(=O)ON=CC2N=CNC21
| 205.195
| 43.4128
| -1.0678
| 7
| 0
| 20
| 80.56
|
CC=CC1(CC1NC(=S)NN)C=C
|
C=CC1(C=CC)CC1NC(=S)NN
| false
|
CCCC1(CC)CC1CC(C)CC
|
C1CC1
| 197.307
| 58.9058
| 0.845
| 2
| 3
| 28
| 50.08
|
CN1CCC1(CO)CCS(C)(=O)=O
|
CN1CCC1(CO)CCS(C)(=O)=O
| true
|
CCC1(CCC(C)(C)C)CCC1C
|
C1CNC1
| 207.295
| 51.3916
| -0.5123
| 4
| 1
| 30
| 57.61
|
CC1(C=NO)C2OC2C2=NSC=C12
|
CC1(C=NO)c2csnc2C2OC21
| false
|
CCCC1(C)C2CCCC2C2CC21
|
c1snc2c1CC1OC21
| 196.231
| 47.3585
| 1.3143
| 5
| 1
| 21
| 58.01
|
CCC(C)(CC1=C(Cl)C=NO1)C#N
|
CCC(C)(C#N)Cc1oncc1Cl
| false
|
CCC(C)(CC)CC1CCCC1C
|
c1cnoc1
| 198.653
| 49.228
| 2.81038
| 3
| 0
| 24
| 49.82
|
O=S1(=O)C=NNC2COC(C#N)=C12
|
N#CC1=C2C(CO1)NN=CS2(=O)=O
| false
|
CCC1CCC2CCCC(C)(C)C12
|
O=S1(=O)C=NNC2COC=C21
| 199.191
| 42.9265
| -0.91832
| 6
| 1
| 18
| 91.55
|
NC(=S)N1CC1C1CCCN1C=O
|
NC(=S)N1CC1C1CCCN1C=O
| true
|
CCC1CCCC1C1CC1C(C)C
|
C1CNC(C2CN2)C1
| 199.279
| 53.0714
| -0.465
| 2
| 1
| 26
| 49.34
|
O=C1C=COC2=C1SC1=C2N=NS1
|
O=c1ccoc2c1sc1snnc12
| false
|
CC1CCCC2C1CC1CCCC12
|
O=c1ccoc2c1sc1snnc12
| 210.239
| 51.334
| 1.8592
| 6
| 0
| 15
| 55.99
|
COCC1C=C(C)NC(=S)N2CC12
|
COCC1C=C(C)NC(=S)N2CC12
| true
|
CCCC1CC(C)CC(C)C2CC12
|
S=C1NC=CCC2CN12
| 198.291
| 55.3507
| 0.7251
| 2
| 1
| 27
| 24.27
|
ON1N=CC(Cl)=C1CCCCC#N
|
N#CCCCCc1c(Cl)cnn1O
| false
|
CCCCCCC1C(C)CCC1C
|
c1cn[nH]c1
| 199.641
| 47.5895
| 2.01018
| 4
| 1
| 23
| 61.84
|
O=C1SC=C2N=C(CN12)NCC#C
|
C#CCNC1=Nc2csc(=O)n2C1
| false
|
CCCCC1CC2CCC(C)C2C1
|
O=c1scc2n1CC=N2
| 193.231
| 52.5097
| 0.1762
| 5
| 1
| 20
| 46.39
|
OC1=C(Cl)C2=C(N1)N=NN2CC=C
|
C=CCn1nnc2[nH]c(O)c(Cl)c21
| false
|
CCCC1CCC2CC(C)C(C)C12
|
c1cc2[nH]nnc2[nH]1
| 198.613
| 48.7505
| 1.3044
| 4
| 2
| 20
| 66.73
|
CC1=C(O)SC2=C1C1=C(C2)C=CO1
|
Cc1c(O)sc2c1-c1occc1C2
| false
|
CC1CC2CC3CCCC3C2C1C
|
c1cc2c(o1)-c1ccsc1C2
| 192.239
| 51.2288
| 2.92632
| 3
| 1
| 21
| 33.37
|
CCCNC1CC1C1=CSC(C)=C1
|
CCCNC1CC1c1csc(C)c1
| false
|
CCCCC1CC1C1CCC(C)C1
|
c1cc(C2CC2)cs1
| 195.331
| 58.4957
| 2.91202
| 2
| 1
| 30
| 12.03
|
C=C1C2CC(N=CN2)S(=O)(=O)C1=C
|
C=C1C(=C)S(=O)(=O)C2CC1NC=N2
| false
|
CC1C2CCCC(C2)C(C)(C)C1C
|
C=C1C(=C)S(=O)(=O)C2CC1NC=N2
| 198.247
| 51.0205
| 0.201
| 4
| 1
| 23
| 58.53
|
NC1=C2NCC3(O)CC3N2C(=N)S1
|
N=c1sc(N)c2n1C1CC1(O)CN2
| false
|
CC1CC(C)C2C1CCC1(C)CC21
|
N=c1scc2n1C1CC1CN2
| 198.251
| 49.6696
| -0.28733
| 6
| 4
| 23
| 87.06
|
CN1NC2=CSC(CO)=C2CN=C1
|
CN1C=NCc2c(csc2CO)N1
| false
|
CCC1CCC2CC(C)CCCC12
|
C1=NCc2cscc2NN1
| 197.263
| 53.8235
| 1.041
| 5
| 2
| 24
| 47.86
|
O=CC1COCCOCCS1(=O)=O
|
O=CC1COCCOCCS1(=O)=O
| true
|
CCC1CCCCCCCC1(C)C
|
O=S1(=O)CCOCCOCC1
| 208.235
| 45.2768
| -0.9845
| 5
| 0
| 25
| 69.67
|
CC1C2=C(NC(=N)S2)OC=C1C#N
|
CC1C(C#N)=COc2[nH]c(=N)sc21
| false
|
CCC1CCC2CC(C)CC2C1C
|
N=c1[nH]c2c(s1)CC=CO2
| 193.231
| 47.2634
| 1.45905
| 4
| 2
| 20
| 72.66
|
CN1C(=O)C=C(NCS1(=O)=O)C=O
|
CN1C(=O)C=C(C=O)NCS1(=O)=O
| false
|
CCC1CCC(C)(C)C(C)C(C)C1
|
O=C1C=CNCS(=O)(=O)N1
| 204.207
| 43.8395
| -1.5819
| 5
| 1
| 21
| 83.55
|
NC1CC(CO)CCC2=NSN=C12
|
NC1CC(CO)CCc2nsnc21
| false
|
CCC1CCC2CCCC2C(C)C1
|
C1CCc2nsnc2CC1
| 199.279
| 50.3512
| 0.4827
| 5
| 2
| 26
| 72.03
|
NC1=NC2=C(OC=CC(=C2)C#N)S1
|
N#CC1=Cc2nc(N)sc2OC=C1
| false
|
CCC1CCCC2CC(C)CC2C1
|
C1=COc2scnc2C=C1
| 191.215
| 49.8844
| 1.53838
| 5
| 1
| 18
| 71.93
|
CS(=O)(=O)C1(CCCC1)OCC=C
|
C=CCOC1(S(C)(=O)=O)CCCC1
| false
|
CCCCC1(C(C)(C)C)CCCC1
|
C1CCCC1
| 204.291
| 52.1918
| 1.5039
| 3
| 0
| 29
| 43.37
|
O=CC1CN2CC2S(=O)(=O)NC=C1
|
O=CC1C=CNS(=O)(=O)C2CN2C1
| false
|
CCC1CCCC(C)(C)C2CC2C1
|
O=S1(=O)NC=CCCN2CC21
| 202.235
| 46.1105
| -1.1101
| 4
| 1
| 23
| 66.25
|
CC1CCC(C1)N1CCS(=O)(=O)N1
|
CC1CCC(N2CCS(=O)(=O)N2)C1
| false
|
CC1CCC(C2CCC(C)(C)C2)C1
|
O=S1(=O)CCN(C2CCCC2)N1
| 204.295
| 50.4315
| 0.325
| 3
| 1
| 29
| 49.41
|
CS(=O)(=O)C=NOC1CCC2CC12
|
CS(=O)(=O)C=NOC1CCC2CC21
| false
|
CC(C)(C)CCCC1CCC2CC12
|
C1CC2CC2C1
| 203.263
| 49.0398
| 0.7894
| 4
| 0
| 26
| 55.73
|
CC=C1C=CCC1N(N)S(N)(=O)=O
|
CC=C1C=CCC1N(N)S(N)(=O)=O
| true
|
CCC1CCCC1C(C)C(C)(C)C
|
C=C1C=CCC1
| 203.267
| 50.4356
| -0.3596
| 3
| 2
| 26
| 89.42
|
CC(C1=CC=CO1)C1=NSC=C1O
|
CC(c1ccco1)c1nscc1O
| false
|
CC1CCCC1C(C)C1CCCC1
|
c1coc(Cc2ccsn2)c1
| 195.243
| 50.0038
| 2.5935
| 4
| 1
| 22
| 46.26
|
CON1C2=NCC=C2C2=C1SC=C2
|
COn1c2c(c3ccsc31)=CCN=2
| false
|
CCC1C2CCCC2C2CCCC12
|
C1=c2c([nH]c3sccc23)=NC1
| 192.243
| 52.432
| 0.1749
| 4
| 0
| 21
| 26.52
|
CN=CN1C(SC2=C1OCC2)=NN
|
CN=Cn1c2c(sc1=NN)CCO2
| false
|
CCCC1C(CC)CC2CCCC21
|
N=c1[nH]c2c(s1)CCO2
| 198.251
| 51.0724
| -0.2349
| 6
| 1
| 23
| 64.9
|
CC=C1C=CC2=C1C1=C(S2)C=CO1
|
CC=C1C=Cc2sc3ccoc3c21
| false
|
CCC1CCC2CC3CCCC3C12
|
C=C1C=Cc2sc3ccoc3c21
| 188.251
| 56.776
| 3.9244
| 2
| 0
| 21
| 13.14
|
CC1=C(C2CN2)C2OC2CS1(=O)=O
|
CC1=C(C2CN2)C2OC2CS1(=O)=O
| true
|
CC1C(C2CC2)C2CC2CC1(C)C
|
O=S1(=O)C=C(C2CN2)C2OC2C1
| 201.247
| 46.9385
| -0.572
| 4
| 1
| 24
| 68.61
|
CC1=C2COCC#CCCC2=NS1
|
Cc1snc2c1COCC#CCC2
| false
|
CC1CCC2CCCCCCCC12
|
C1#CCOCc2csnc2CC1
| 193.271
| 52.604
| 1.91772
| 3
| 0
| 24
| 22.12
|
NCC1CC1(C#C)S(=O)(=O)NC=C
|
C#CC1(S(=O)(=O)NC=C)CC1CN
| false
|
CCCC(C)(C)C1(CC)CC1CC
|
C1CC1
| 200.263
| 50.9779
| -0.6001
| 3
| 2
| 25
| 72.19
|
CC1OC2C3(CNS(=O)(=O)C23C)O1
|
CC1OC2C3(CNS(=O)(=O)C23C)O1
| true
|
CC1CC2C3(CCC(C)(C)C23C)C1
|
O=S1(=O)NCC23OCOC2C31
| 205.235
| 43.4785
| -0.8081
| 4
| 1
| 24
| 64.63
|
CN=C1N(O)C2(CC2)C=CS1(=O)=O
|
CN=C1N(O)C2(C=CS1(=O)=O)CC2
| false
|
CCC1C(C)C2(CCC1(C)C)CC2
|
N=C1NC2(C=CS1(=O)=O)CC2
| 202.235
| 47.0093
| 0.1381
| 4
| 1
| 23
| 69.97
|
CC(C)CC1N=C(CO)NS1(=O)=O
|
CC(C)CC1N=C(CO)NS1(=O)=O
| true
|
CCC1CC(CC(C)C)C(C)(C)C1
|
O=S1(=O)CN=CN1
| 206.267
| 49.8193
| -0.3176
| 4
| 2
| 27
| 78.76
|
CC1C=C(C)C=C1C=CS(C)(=O)=O
|
CC1=CC(C)C(C=CS(C)(=O)=O)=C1
| false
|
CC1CC(C)C(CCC(C)(C)C)C1
|
C1=CCC=C1
| 198.287
| 54.9878
| 2.0671
| 2
| 0
| 27
| 34.14
|
O=S1(=O)CC2C=CCC1ONC=N2
|
O=S1(=O)CC2C=CCC1ONC=N2
| true
|
CC1(C)CC2CCCCC1CCC2
|
O=S1(=O)CC2C=CCC1ONC=N2
| 202.235
| 47.8325
| -0.3811
| 5
| 1
| 23
| 67.76
|
CNN1CCC(N)C(C)=CNC1=S
|
CNN1CCC(N)C(C)=CNC1=S
| true
|
CCC1CCC(C)C(C)CCC1C
|
S=C1NC=CCCCN1
| 200.311
| 57.8488
| -0.0679
| 3
| 3
| 29
| 53.32
|
NC1=CC(=O)C2CN2C2=CSC=C12
|
NC1=CC(=O)C2CN2c2cscc21
| false
|
CC1CC(C)C2CC2C2CCCC12
|
O=C1C=Cc2cscc2N2CC12
| 192.243
| 52.6244
| 0.819
| 4
| 1
| 21
| 46.1
|
OC1CC(=C)C=CC2=C(O)SN=C12
|
C=C1C=Cc2c(nsc2O)C(O)C1
| false
|
CC1CCC2C(C)CCC2C(C)C1
|
C=C1C=Cc2csnc2CC1
| 195.243
| 51.5296
| 1.8552
| 4
| 2
| 22
| 53.35
|
CC1=C(OC2(CNC2)C#N)SN=N1
|
Cc1nnsc1OC1(C#N)CNC1
| false
|
CCC1(CC2CCCC2C)CCC1
|
c1nnsc1OC1CNC1
| 196.235
| 46.4877
| 0.0909
| 6
| 1
| 21
| 70.83
|
CCC(C(O)S(C)(=O)=O)N(C)CC
|
CCC(C(O)S(C)(=O)=O)N(C)CC
| true
|
CCC(C)C(CC)C(C)C(C)(C)C
| 209.311
| 53.2336
| 0.0797
| 4
| 1
| 32
| 57.61
|
|
CC1=CSC2=C1N(N)N=C2CC=C
|
C=CCc1nn(N)c2c(C)csc12
| false
|
CCCC1CC(C)C2C(C)CCC12
|
c1cc2[nH]ncc2s1
| 193.275
| 56.3984
| 1.84852
| 4
| 1
| 24
| 43.84
|
CC(=O)C1C2CN3N=CSC3=NC12
|
CC(=O)C1C2CN3N=CSC3=NC21
| false
|
CC(C)C1C2CC3CCCC3CC21
|
C1=NN2CC3CC3N=C2S1
| 195.247
| 51.673
| 0.5517
| 5
| 0
| 22
| 45.03
|
CC1=C2NCC2=NC2=C(Cl)C=NN12
|
Cc1c2c(nc3c(Cl)cnn13)CN2
| false
|
CC1CCC2C(C)C3CCC3CC12
|
c1cc2nc3c(cn2n1)NC3
| 194.625
| 50.0607
| 1.61662
| 4
| 1
| 20
| 42.22
|
COC1C(O)C=C2C1OCS2(=O)=O
|
COC1C(O)C=C2C1OCS2(=O)=O
| true
|
CCC1C(C)CC2C1CCC2(C)C
|
O=S1(=O)COC2CCC=C21
| 206.219
| 43.5466
| -0.9691
| 5
| 1
| 23
| 72.83
|
COC(CC(=O)NN)CS(N)(=O)=O
|
COC(CC(=O)NN)CS(N)(=O)=O
| true
|
CCC(C)CC(CC)CC(C)(C)C
| 211.243
| 45.7183
| -2.3301
| 5
| 3
| 26
| 124.51
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.