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=CC2=C(S1)C(C)(N)CNC=N2
|
Cc1cc2c(s1)C(C)(N)CNC=N2
| false
|
CC1CC2CCCCC(C)(C)C2C1
|
C1=Nc2ccsc2CCN1
| 195.291
| 56.7501
| 1.49342
| 4
| 2
| 26
| 50.41
|
CC(=C)N1C=NC2=CSC=C2C=N1
|
C=C(C)N1C=Nc2cscc2C=N1
| false
|
CC(C)C1CCC2CCCC2CC1
|
C1=NNC=Nc2cscc21
| 191.259
| 56.718
| 2.591
| 4
| 0
| 22
| 27.96
|
CONC(=N)C(=C)C1=CSC(=O)O1
|
C=C(C(=N)NOC)c1csc(=O)o1
| false
|
CCCC(C)C(C)C1CCC(C)C1
|
O=c1occs1
| 200.219
| 49.7604
| 0.84277
| 5
| 2
| 21
| 75.32
|
COCCC1(NS(=O)(=O)C1N)C=C
|
C=CC1(CCOC)NS(=O)(=O)C1N
| false
|
CCCCC1(CC)CC(C)(C)C1C
|
O=S1(=O)CCN1
| 206.267
| 49.4519
| -0.8345
| 4
| 2
| 27
| 81.42
|
OC1CCC11OC2=C(C=NS2)C1=O
|
O=C1c2cnsc2OC12CCC2O
| false
|
CC1CCC12CC1CCCC1C2C
|
O=C1c2cnsc2OC12CCC2
| 197.215
| 45.0443
| 0.6117
| 5
| 1
| 20
| 59.42
|
NC(=S)NC1C2NC3=CNC=C3C12
|
NC(=S)NC1C2Nc3c[nH]cc3C12
| false
|
CC(C)CC1C2CC3CCCC3C12
|
c1[nH]cc2c1NC1CC21
| 194.263
| 54.6535
| 0.1078
| 2
| 4
| 23
| 65.87
|
C=C1N=CNS(=O)(=O)C=C1CC#N
|
C=C1N=CNS(=O)(=O)C=C1CC#N
| true
|
CCCC1CC(C)(C)CCCC1C
|
C=C1C=CS(=O)(=O)NC=N1
| 197.219
| 48.0005
| 0.25898
| 4
| 1
| 20
| 82.32
|
NC12CCC3C(C1)N3C1=NSC=C21
|
NC12CCC3C(C1)N3c1nscc12
| false
|
CC12CCC3C(C1)C3C1CCCC12
|
c1snc2c1C1CCC3C(C1)N23
| 193.275
| 51.8854
| 1.0518
| 4
| 1
| 24
| 41.92
|
NC1=C2COC2=C2SC=CC2=C1O
|
Nc1c2c(c3sccc3c1O)OC2
| false
|
CC1C(C)C2CCC2C2CCCC12
|
c1cc2ccc3c(c2s1)OC3
| 193.227
| 52.2342
| 2.0815
| 4
| 2
| 20
| 55.48
|
CC1CC1C=C1OCC2=C1N=CS2
|
CC1CC1C=C1OCc2scnc21
| false
|
CC1CC1CC1CCC2CCCC21
|
C(=C1OCc2scnc21)C1CC1
| 193.271
| 52.151
| 2.6702
| 3
| 0
| 24
| 22.12
|
CC=NOC1=C(O)C2=C(O1)SN=C2
|
CC=NOc1oc2sncc2c1O
| false
|
CCCCC1CC2CCCC2C1C
|
c1cc2cnsc2o1
| 198.203
| 48.3448
| 1.9794
| 6
| 1
| 19
| 67.85
|
CC(O)C1NCC(C)=C1S(C)(=O)=O
|
CC1=C(S(C)(=O)=O)C(C(C)O)NC1
| false
|
CC(C)C1CCC(C)C1C(C)(C)C
|
C1=CCNC1
| 205.279
| 51.0153
| -0.3424
| 4
| 2
| 28
| 66.4
|
C=C1CN=C2CC3=CSN=C3N2C1
|
C=C1CN=C2Cc3csnc3N2C1
| false
|
CC1CCC2CC3CCCC3C2C1
|
C=C1CN=C2Cc3csnc3N2C1
| 191.259
| 54.606
| 1.4739
| 4
| 0
| 22
| 28.49
|
CC1NCC11CN(CCO1)C(N)=S
|
CC1NCC12CN(C(N)=S)CCO2
| false
|
CC(C)C1CCCC2(CCC2C)C1
|
C1COC2(CN1)CNC2
| 201.295
| 54.5061
| -0.7073
| 3
| 2
| 28
| 50.52
|
NC1=C2C3CCC3S(=O)(=O)N2C=C1
|
Nc1ccn2c1C1CCC1S2(=O)=O
| false
|
CC1CCC2C1C1CCC1C2(C)C
|
O=S1(=O)C2CCC2c2cccn21
| 198.247
| 48.9252
| 0.5078
| 4
| 1
| 23
| 65.09
|
NC1C2=NSC(N)=C2C(=O)OC1=C
|
C=C1OC(=O)c2c(nsc2N)C1N
| false
|
CC1CC(C)C2C(C)CCC2C1C
|
C=C1Cc2nscc2C(=O)O1
| 197.219
| 48.0103
| 0.4092
| 6
| 2
| 20
| 91.23
|
CC1C2NN3C(=N)SC(CO)=C3C12
|
CC1C2Nn3c(c(CO)sc3=N)C12
| false
|
CCC1CC(C)C2CC3C(C)C3C12
|
N=c1scc2n1NC1CC21
| 197.263
| 49.1402
| 0.18037
| 5
| 3
| 24
| 61.04
|
[O-][N+](=O)C1=CC(C#C)=C(CC#C)S1
|
C#CCc1sc([N+](=O)[O-])cc1C#C
| false
|
CCCC1CC(C(C)C)CC1CC
|
c1ccsc1
| 191.211
| 51.4454
| 1.8133
| 3
| 0
| 18
| 43.14
|
CC12OC11C=NOCC1NS2(=O)=O
|
CC12OC13C=NOCC3NS2(=O)=O
| false
|
CC1(C)CC2CCCCC23CC13C
|
O=S1(=O)NC2CON=CC23OC31
| 204.207
| 42.5085
| -1.2108
| 5
| 1
| 21
| 80.29
|
NC=CC=NOS(=O)(=O)CCCO
|
NC=CC=NOS(=O)(=O)CCCO
| true
|
CCCCCCC(C)(C)CCCC
| 208.239
| 48.394
| -0.8266
| 6
| 2
| 25
| 101.98
|
|
ON=CC1=CSC(OCCC=C)=N1
|
C=CCCOc1nc(C=NO)cs1
| false
|
CCCCCC1CCC(CCC)C1
|
c1cscn1
| 198.247
| 51.8035
| 1.9061
| 5
| 1
| 23
| 54.71
|
O=S1(=O)CC23OCC(O2)C2CC32N1
|
O=S1(=O)CC23OCC(O2)C2CC23N1
| false
|
CC1(C)CC23CCC(C2)C2CC23C1
|
O=S1(=O)CC23OCC(O2)C2CC23N1
| 203.219
| 41.3165
| -1.1966
| 4
| 1
| 22
| 64.63
|
NS(=O)(=O)N1NCC(=C)C2C(O)C12
|
C=C1CNN(S(N)(=O)=O)C2C(O)C12
| false
|
CC1CCC(C(C)(C)C)C2C(C)C12
|
C=C1CNNC2CC12
| 205.239
| 45.3737
| -2.0744
| 4
| 3
| 24
| 95.66
|
CC(=O)S(=O)(=O)CC=CC1CCC1
|
CC(=O)S(=O)(=O)CC=CC1CCC1
| true
|
CC(C)C(C)(C)CCCC1CCC1
|
C1CCC1
| 202.275
| 50.9488
| 1.304
| 3
| 0
| 27
| 51.21
|
CCN1CC2OS(=O)(=O)N(O)CC12
|
CCN1CC2OS(=O)(=O)N(O)CC21
| false
|
CCC1CC2CC(C)(C)C(C)CC12
|
O=S1(=O)NCC2NCC2O1
| 208.239
| 43.3203
| -0.9747
| 5
| 1
| 25
| 70.08
|
CC(=CC(C)(C=C)S(C)(=O)=O)C#C
|
C#CC(C)=CC(C)(C=C)S(C)(=O)=O
| false
|
CCC(C)CC(C)(CC)C(C)(C)C
| 198.287
| 56.0358
| 1.5552
| 2
| 0
| 27
| 34.14
|
|
CC1=COS(=O)(=O)C2COCC2C1
|
CC1=COS(=O)(=O)C2COCC2C1
| true
|
CC1CCC(C)(C)C2CCCC2C1
|
O=S1(=O)OC=CCC2COCC21
| 204.247
| 46.4758
| 0.6553
| 4
| 0
| 25
| 52.6
|
CC1=CCC=NNC(=S)N1CCO
|
CC1=CCC=NNC(=S)N1CCO
| true
|
CCCC1C(C)CCCCCC1C
|
S=C1NC=CCC=NN1
| 199.279
| 56.3915
| 0.4485
| 3
| 2
| 26
| 47.86
|
CC(C)C12CC(C1)S(=O)(=O)C(=O)O2
|
CC(C)C12CC(C1)S(=O)(=O)C(=O)O2
| true
|
CC(C)C12CC(C)C(C)(C)C(C1)C2
|
O=C1OC2CC(C2)S1(=O)=O
| 204.247
| 45.9918
| 1.1086
| 4
| 0
| 25
| 60.44
|
CCS(=O)(=O)C(OC)OC1CCC1
|
CCS(=O)(=O)C(OC)OC1CCC1
| true
|
CCC(CC1CCC1)C(C)(C)CC
|
C1CCC1
| 208.279
| 48.9818
| 0.9202
| 4
| 0
| 29
| 52.6
|
CC(C)(C)C1=C2C(CC2=CS1)C=O
|
CC(C)(C)c1scc2c1C(C=O)C2
| false
|
CCC1CC2CCC(C(C)(C)C)C12
|
c1scc2c1CC2
| 194.299
| 55.528
| 2.8842
| 2
| 0
| 27
| 17.07
|
C=CC12OC1COC2C1=NSN=N1
|
C=CC12OC1COC2c1nnsn1
| false
|
CCC12CC1CCC2C1CCCC1
|
C1OC(c2nnsn2)C2OC12
| 197.219
| 44.198
| 0.328
| 6
| 0
| 20
| 60.43
|
NC(=S)N1C2CC1(CC1CC21)C=C
|
C=CC12CC3CC3C(C1)N2C(N)=S
| false
|
CCC12CC3CC3C(C1)C2C(C)C
|
C1C2CC(N2)C2CC12
| 194.303
| 56.1714
| 1.2689
| 1
| 1
| 27
| 29.26
|
CC=C1CC2=NN(C)SC2=NN=C1
|
CC=C1C=NN=C2SN(C)N=C2C1
| false
|
CCC1CCCC2CC(C)CC2C1
|
C=C1C=NN=C2SNN=C2C1
| 194.263
| 57.09
| 1.6703
| 5
| 0
| 23
| 40.32
|
CC=COC1C(=C)CN(N)S1(=O)=O
|
C=C1CN(N)S(=O)(=O)C1OC=CC
| false
|
CCCCC1C(C)CC(C)C1(C)C
|
C=C1CNS(=O)(=O)C1
| 204.251
| 48.6402
| -0.062
| 4
| 1
| 25
| 72.63
|
CN=C(C)N1C=C(Cl)C(=C1)[N+]([O-])=O
|
CN=C(C)n1cc(Cl)c([N+](=O)[O-])c1
| false
|
CCC(C)C1CC(C)C(C(C)C)C1
|
c1cc[nH]c1
| 201.613
| 50.5274
| 1.946
| 4
| 0
| 21
| 60.43
|
CN1CCC2(CCOCC2)S1(=O)=O
|
CN1CCC2(CCOCC2)S1(=O)=O
| true
|
CC1CCC2(CCCCC2)C1(C)C
|
O=S1(=O)NCCC12CCOCC2
| 205.279
| 48.9508
| 0.2009
| 3
| 0
| 28
| 46.61
|
OCC1=NSC(C=C(C=O)C#C)=N1
|
C#CC(C=O)=Cc1nc(CO)ns1
| false
|
CCC(CC)CC1CCC(CC)C1
|
c1ncsn1
| 194.215
| 48.7058
| 0.2459
| 5
| 1
| 19
| 63.08
|
CON=C1OC=C(S1)C1CNC1C
|
CON=c1occ(C2CNC2C)s1
| false
|
CCCC1CCC(C2CCC2C)C1
|
N=c1occ(C2CNC2)s1
| 200.263
| 49.3627
| 0.8785
| 5
| 1
| 25
| 46.76
|
OC1=CSN2C(CC(=N)N=C12)C=O
|
N=C1CC(C=O)N2SC=C(O)C2=N1
| false
|
CCC1CC(C)CC2C(C)CCC12
|
N=C1CCN2SC=CC2=N1
| 197.219
| 49.7725
| 0.69657
| 5
| 2
| 20
| 76.75
|
NC1=NC=C(S1)C1=C2CCC2=NN1
|
Nc1ncc(-c2[nH]nc3c2CC3)s1
| false
|
CC1CCC(C2CCC3CCC32)C1
|
c1ncc(-c2[nH]nc3c2CC3)s1
| 192.247
| 51.5161
| 1.214
| 4
| 2
| 21
| 67.59
|
ON=CCC1=NNC2CC1S2(=O)=O
|
O=S1(=O)C2CC1C(CC=NO)=NN2
| false
|
CCCCC1CCC2CC1C2(C)C
|
O=S1(=O)C2C=NNC1C2
| 203.223
| 46.579
| -0.6911
| 6
| 2
| 22
| 91.12
|
NC(=N)CC1CNC(=S)NC2CC12
|
N=C(N)CC1CNC(=S)NC2CC12
| false
|
CC(C)CC1CCC(C)CC2CC12
|
S=C1NCCC2CC2N1
| 198.295
| 55.6525
| -0.20513
| 2
| 4
| 27
| 73.93
|
CC1=NC(C=N)=C(NN1)S(C)(=O)=O
|
CC1=NC(C=N)=C(S(C)(=O)=O)NN1
| false
|
CCC1CC(C)CCC1C(C)(C)C
|
C1=CNNC=N1
| 202.239
| 50.0339
| -0.62413
| 6
| 3
| 23
| 94.41
|
O=S1(=O)C=CC(CC#C)N1N1CC1
|
C#CCC1C=CS(=O)(=O)N1N1CC1
| false
|
CCCC1CCC(C)(C)C1C1CC1
|
O=S1(=O)C=CCN1N1CC1
| 198.247
| 48.7098
| -0.232
| 3
| 0
| 23
| 40.39
|
CC1CC2CC2C1C(O)S(O)(=O)=O
|
CC1CC2CC2C1C(O)S(=O)(=O)O
| false
|
CC1CC2CC2C1C(C)C(C)(C)C
|
C1CC2CC2C1
| 206.263
| 46.4234
| 0.4847
| 3
| 2
| 27
| 74.6
|
CN(C(N)=S)C1=COC(CCN)C1
|
CN(C(N)=S)C1=COC(CCN)C1
| true
|
CCCC1CCC(C(C)C(C)C)C1
|
C1=COCC1
| 201.295
| 55.7928
| 0.1409
| 3
| 2
| 28
| 64.51
|
CC1C(C)=CC2=C(C=C(O)S2)C1=C
|
C=C1c2cc(O)sc2C=C(C)C1C
| false
|
CC1CC2CC(C)C(C)C(C)C2C1
|
C=C1CC=Cc2sccc21
| 192.283
| 57.8328
| 3.5199
| 2
| 1
| 25
| 20.23
|
CCC(C#C)=C1CN(C)C(=S)N1N
|
C#CC(CC)=C1CN(C)C(=S)N1N
| false
|
CCC(CC)C1CC(C)C(C)C1C
|
C=C1CNC(=S)N1
| 195.291
| 57.4044
| 0.6897
| 2
| 1
| 26
| 32.5
|
CCCC1=NSC(CON=CC)=C1
|
CC=NOCc1cc(CCC)ns1
| false
|
CCCCCC1CCC(CCC)C1
|
c1cnsc1
| 198.291
| 55.064
| 2.6179
| 4
| 0
| 27
| 34.48
|
CS(=O)(=O)CCOC1=COC=CC1
|
CS(=O)(=O)CCOC1=COC=CC1
| true
|
CC(C)(C)CCCC1CCCCC1
|
C1=COC=CC1
| 204.247
| 48.5878
| 0.823
| 4
| 0
| 25
| 52.6
|
CC1(C#C)C2C(C=O)N1CS2(=O)=O
|
C#CC1(C)C2C(C=O)N1CS2(=O)=O
| false
|
CCC1C2CC(C)(C)C1C2(C)CC
|
O=S1(=O)CN2CC1C2
| 199.231
| 46.5038
| -0.9841
| 4
| 0
| 22
| 54.45
|
C=CCN1CC(=NOS1(=O)=O)C#C
|
C#CC1=NOS(=O)(=O)N(CC=C)C1
| false
|
CCCC1CC(CC)CCC1(C)C
|
O=S1(=O)NCC=NO1
| 200.219
| 48.0428
| -0.2614
| 4
| 0
| 21
| 58.97
|
CC1CNCCCC(O1)S(N)(=O)=O
|
CC1CNCCCC(S(N)(=O)=O)O1
| false
|
CC1CCCCCC(C(C)(C)C)C1
|
C1CCOCCNC1
| 208.283
| 49.5459
| -0.6105
| 4
| 2
| 29
| 81.42
|
C=CC1CNNC(=S)NC(C1)C=C
|
C=CC1CNNC(=S)NC(C=C)C1
| false
|
CCC1CCCC(C)CC(CC)C1
|
S=C1NCCCCNN1
| 197.307
| 59.1611
| 0.7156
| 2
| 3
| 28
| 36.09
|
CC1=C2C3CCC4CC(N34)C2=NS1
|
Cc1snc2c1C1CCC3CC2N31
| false
|
CC1CCC2C3CC4CCC(C12)C43
|
c1snc2c1C1CCC3CC2N31
| 192.287
| 51.811
| 2.41542
| 3
| 0
| 25
| 16.13
|
CC1=C(C)C2=CC=CC(Cl)=C2NN1
|
CC1=C(C)c2cccc(Cl)c2NN1
| false
|
CC1CCC2C(C)CCCC2C1C
|
C1=Cc2ccccc2NN1
| 194.665
| 56.4784
| 3.021
| 2
| 2
| 24
| 24.06
|
CC=C1CC=CN(N=CC1)C(N)=S
|
CC=C1CC=CN(C(N)=S)N=CC1
| false
|
CCC1CCCC(C(C)C)CCC1
|
C=C1CC=CNN=CC1
| 195.291
| 59.2474
| 1.7716
| 2
| 1
| 26
| 41.62
|
NC1=CS(=O)(=O)CC(O)C11CCN1
|
NC1=CS(=O)(=O)CC(O)C12CCN2
| false
|
CC1CC(C)(C)CC(C)C12CCC2
|
O=S1(=O)C=CC2(CCN2)CC1
| 204.251
| 47.4147
| -1.6921
| 5
| 3
| 25
| 92.42
|
NC(=O)C1=CC=C(S1)C=CC1CC1
|
NC(=O)c1ccc(C=CC2CC2)s1
| false
|
CC(C)C1CCC(CCC2CC2)C1
|
C(=CC1CC1)c1cccs1
| 193.271
| 54.5949
| 2.2702
| 2
| 1
| 24
| 43.09
|
CCC=CC(C)CS(=O)(=O)C#CC
|
CC#CS(=O)(=O)CC(C)C=CCC
| false
|
CCCCC(C)CC(C)(C)CCC
| 200.303
| 55.8318
| 1.9843
| 2
| 0
| 29
| 34.14
|
|
CC(CN)CCN=C1NC=C(O)S1
|
CC(CN)CCN=c1[nH]cc(O)s1
| false
|
CCC(C)CCCC1CCC(C)C1
|
N=c1[nH]ccs1
| 201.295
| 53.5999
| 0.6674
| 4
| 3
| 28
| 74.4
|
CNS(=O)(=O)NC1=CC(=C)C=CO1
|
C=C1C=COC(NS(=O)(=O)NC)=C1
| false
|
CCC(C)(C)CC1CCCC(C)C1
|
C=C1C=COC=C1
| 202.235
| 48.5632
| -0.0183
| 3
| 2
| 23
| 67.43
|
OCC1(CCN2C(=O)SC=C12)C#C
|
C#CC1(CO)CCn2c1csc2=O
| false
|
CCC1(CC)CCC2C(C)CCC21
|
O=c1scc2n1CCC2
| 195.243
| 50.7928
| 0.1768
| 4
| 1
| 22
| 42.23
|
COC=C1COC=CN(C)C(=S)N1
|
COC=C1COC=CN(C)C(=S)N1
| true
|
CCCC1CCCCC(C)C(C)C1
|
C=C1COC=CNC(=S)N1
| 200.263
| 53.6807
| 0.7819
| 3
| 1
| 25
| 33.73
|
ClC1=CC(=O)ON=C1C1COC=C1
|
O=c1cc(Cl)c(C2C=COC2)no1
| false
|
CC1CCC(C2CCCC2)C(C)C1
|
O=c1ccc(C2C=COC2)no1
| 199.593
| 45.616
| 1.3157
| 4
| 0
| 19
| 52.33
|
O=S1(=O)C=CNCCC2=NC1=NS2
|
O=S1(=O)C=CNCCc2nc1ns2
| false
|
CC1(C)CCCCCC2CCC1C2
|
O=S1(=O)C=CNCCc2nc1ns2
| 217.275
| 47.9415
| -0.0713
| 6
| 1
| 20
| 71.95
|
OC1(CCNC1)S(=O)(=O)C1CCO1
|
O=S(=O)(C1CCO1)C1(O)CCNC1
| false
|
CC1(C(C)(C)C2CCC2)CCCC1
|
O=S(=O)(C1CCNC1)C1CCO1
| 207.251
| 45.7133
| -1.1705
| 5
| 2
| 26
| 75.63
|
CN(C)C1=CC(Cl)=C(CCN)N1O
|
CN(C)c1cc(Cl)c(CCN)n1O
| false
|
CCCC1C(C)CC(C(C)C)C1C
|
c1cc[nH]c1
| 203.673
| 53.7119
| 0.946
| 4
| 2
| 27
| 54.42
|
C=C1CNC(=S)NCCC1C1CC1
|
C=C1CNC(=S)NCCC1C1CC1
| true
|
CC1CCCC(C2CC2)C(C)CC1
|
C=C1CNC(=S)NCCC1C1CC1
| 196.319
| 58.5744
| 1.4366
| 1
| 2
| 29
| 24.06
|
N=C1N(SN=C1C1CO1)C=CC=O
|
N=c1c(C2CO2)nsn1C=CC=O
| false
|
CCCCC1CCC(C2CC2)C1C
|
N=c1[nH]snc1C1CO1
| 197.219
| 46.0457
| 0.16497
| 6
| 1
| 20
| 71.27
|
CC1=C2N(SC3=C2CC=CO3)N=N1
|
Cc1nnn2sc3c(c12)CC=CO3
| false
|
CC1CCC2CC3CCCCC3C12
|
C1=COc2sn3nncc3c2C1
| 193.231
| 49.073
| 1.54782
| 5
| 0
| 20
| 39.42
|
CCC(=C)N1N=NC2=CSC(C)=C12
|
C=C(CC)n1nnc2csc(C)c21
| false
|
CCC(C)C1CCC2CCC(C)C21
|
c1scc2[nH]nnc12
| 193.275
| 55.763
| 2.68192
| 4
| 0
| 24
| 30.71
|
O=S1(=O)OC=CC2CN=CNN=C12
|
O=S1(=O)OC=CC2CN=CNN=C21
| false
|
CC1(C)CCCC2CCCCCC21
|
O=S1(=O)OC=CC2CN=CNN=C21
| 201.207
| 46.5645
| -0.5787
| 6
| 1
| 20
| 80.12
|
CN1NC(=CN=O)S(=O)(=O)C=C1C
|
CC1=CS(=O)(=O)C(=CN=O)NN1C
| false
|
CCCC1CC(C)C(C)CC1(C)C
|
C=C1NNC=CS1(=O)=O
| 203.223
| 47.4535
| 0.2778
| 6
| 1
| 22
| 78.84
|
CC(C)C=CCNC(C)S(C)(=O)=O
|
CC(C)C=CCNC(C)S(C)(=O)=O
| true
|
CC(C)CCCCC(C)C(C)(C)C
| 205.323
| 56.2865
| 1.1788
| 3
| 1
| 32
| 46.17
|
|
O=C1NC(=NN1C1=CC=CS1)C#N
|
N#Cc1nn(-c2cccs2)c(=O)[nH]1
| false
|
CCC1CC(C)C(C2CCCC2)C1
|
O=c1[nH]cnn1-c1cccs1
| 192.203
| 46.7767
| 0.49378
| 5
| 1
| 17
| 74.47
|
COCC(C)(C#C)S(=O)(=O)NC=N
|
C#CC(C)(COC)S(=O)(=O)NC=N
| false
|
CCCC(C)(C)C(C)(CC)CCC
| 204.251
| 49.9532
| -0.44883
| 4
| 2
| 25
| 79.25
|
|
COCC1COS(=O)(=O)C2CNC12
|
COCC1COS(=O)(=O)C2CNC12
| true
|
CCCC1CCC(C)(C)C2CCC12
|
O=S1(=O)OCCC2NCC21
| 207.251
| 45.8165
| -1.0506
| 5
| 1
| 26
| 64.63
|
CCC1C2C3CN3C(=S)NN=CN12
|
CCC1C2C3CN3C(=S)NN=CN12
| true
|
CCC1C2CCCC(C)C3CC3C12
|
S=C1NN=CN2CC2C2CN12
| 196.279
| 54.4257
| -0.0352
| 3
| 1
| 25
| 30.41
|
CC=CC1=C(SC(=O)N1)C(O)C#N
|
CC=Cc1[nH]c(=O)sc1C(O)C#N
| false
|
CCCC1CC(C)CC1C(C)CC
|
O=c1[nH]ccs1
| 196.231
| 50.2205
| 1.02648
| 4
| 2
| 21
| 76.88
|
O=S1(=O)OC2CNN=C2C(=C1)C#N
|
N#CC1=CS(=O)(=O)OC2CNN=C12
| false
|
CCC1CC(C)(C)CC2CCCC12
|
O=S1(=O)C=CC2=NNCC2O1
| 199.191
| 42.9265
| -0.91832
| 6
| 1
| 18
| 91.55
|
CC1CCC2=C(Cl)C(ON2)=NOC1
|
CC1CCC2=C(Cl)C(=NOC1)ON2
| false
|
CC1CCCC2CCC(CC1)C2C
|
C1=C2CCCCON=C1ON2
| 202.641
| 48.8847
| 1.7316
| 4
| 1
| 24
| 42.85
|
O=CCC1COC2=C1S(=O)(=O)N=C2
|
O=CCC1COC2=C1S(=O)(=O)N=C2
| true
|
CCCC1CCC2CCC(C)(C)C12
|
O=S1(=O)N=CC2=C1CCO2
| 201.203
| 44.5608
| -0.1524
| 4
| 0
| 20
| 72.8
|
NC(=S)NNC12CNC1C=COC2
|
NC(=S)NNC12CNC1C=COC2
| true
|
CC(C)CCC12CCCCC1CC2
|
C1=CC2NCC2CO1
| 200.267
| 52.6705
| -1.4213
| 4
| 4
| 25
| 71.34
|
O=CC1=C2CS(=O)(=O)CC2C(=O)C1
|
O=CC1=C2CS(=O)(=O)CC2C(=O)C1
| true
|
CCC1CC(C)C2CC(C)(C)CC12
|
O=C1CC=C2CS(=O)(=O)CC12
| 200.215
| 44.8578
| -0.5007
| 4
| 0
| 21
| 68.28
|
CN(O)C1=NOS(=O)(=O)C1=C(C)C
|
CC(C)=C1C(N(C)O)=NOS1(=O)=O
| false
|
CC(C)C1CCC(C)(C)C1C(C)C
|
C=C1C=NOS1(=O)=O
| 206.223
| 45.3633
| 0.2748
| 6
| 1
| 23
| 79.2
|
CC1=CN=C2CNS(=O)(=O)NN=C12
|
CC1=CN=C2CNS(=O)(=O)NN=C12
| true
|
CC1CCC2CCC(C)(C)CCC12
|
O=S1(=O)NCC2=NC=CC2=NN1
| 200.223
| 48.6852
| -0.8616
| 4
| 2
| 21
| 82.92
|
CNCC1=C(N)C(=NS1)N1CC1C
|
CNCc1snc(N2CC2C)c1N
| false
|
CCCC1CCC(C2CC2C)C1C
|
c1cc(N2CC2)ns1
| 198.295
| 56.0981
| 0.6532
| 5
| 2
| 27
| 53.95
|
CCC(C(C)NC)N(N)C(=S)NO
|
CCC(C(C)NC)N(N)C(=S)NO
| true
|
CCC(C)C(C)C(CC)C(C)CC
| 206.315
| 56.1473
| -0.1877
| 4
| 4
| 31
| 73.55
|
|
OCCC1(CC=CO1)S(=O)(=O)CO
|
O=S(=O)(CO)C1(CCO)CC=CO1
| false
|
CCCC1(C(C)(C)CC)CCCC1
|
C1=COCC1
| 208.235
| 45.2814
| -0.6363
| 5
| 2
| 25
| 83.83
|
N=C1NCC=CCC1C1=NN=CS1
|
N=C1NCC=CCC1c1nncs1
| false
|
CC1CCCCCC1C1CCCC1
|
N=C1NCC=CCC1c1nncs1
| 194.263
| 52.1364
| 1.14847
| 4
| 2
| 23
| 61.66
|
NC(=S)N1C=C(C=CC#C)C2CN12
|
C#CC=CC1=CN(C(N)=S)N2CC12
| false
|
CCCCC1CC(C(C)C)C2CC12
|
C1=CC2CN2N1
| 191.259
| 55.1744
| 0.2181
| 2
| 1
| 22
| 32.27
|
NC1=CC2=C(S1)C(O)=C(S2)C1CO1
|
Nc1cc2sc(C3CO3)c(O)c2s1
| false
|
CC1CC2CC(C3CC3)C(C)C2C1
|
c1cc2sc(C3CO3)cc2s1
| 213.283
| 54.4722
| 2.3219
| 5
| 2
| 20
| 58.78
|
N=C1NNCCC2=C(N=CS2)C#C1
|
N=C1C#Cc2ncsc2CCNN1
| false
|
CC1CCCCC2CCCC2CC1
|
N=C1C#Cc2ncsc2CCNN1
| 192.247
| 51.5611
| 0.12217
| 4
| 3
| 21
| 60.8
|
N=CN1C=CC=CN2SC(C=C2)=N1
|
N=CN1C=CC=CN2C=CC(=N1)S2
| false
|
CCC1CCCCC2CCC(C1)C2
|
C1=CNN=C2C=CN(C=C1)S2
| 192.247
| 54.9077
| 1.72747
| 4
| 1
| 21
| 42.69
|
C1C2N1CC1OCC21C1=NN=CS1
|
c1nnc(C23COC2CN2CC23)s1
| false
|
C1CCC(C23CCC2CC2CC23)C1
|
c1nnc(C23COC2CN2CC23)s1
| 195.247
| 46.688
| -0.1275
| 5
| 0
| 22
| 38.02
|
OCC1CC(CS1(=O)=O)(C#C)C#C
|
C#CC1(C#C)CC(CO)S(=O)(=O)C1
| false
|
CCC1CC(CC)(CC)CC1(C)C
|
O=S1(=O)CCCC1
| 198.243
| 49.3766
| -0.5814
| 3
| 1
| 23
| 54.37
|
OC1(CC1)S(=O)(=O)N(CC=C)C=N
|
C=CCN(C=N)S(=O)(=O)C1(O)CC1
| false
|
CCCC(CC)C(C)(C)C1(C)CC1
|
C1CC1
| 204.251
| 48.7903
| -0.10633
| 4
| 2
| 25
| 81.46
|
O=S1(=O)C2CN2CC2=NNCCC12
|
O=S1(=O)C2CCNN=C2CN2CC21
| false
|
CC1(C)C2CCCCC2CC2CC21
|
O=S1(=O)C2CCNN=C2CN2CC21
| 201.251
| 48.1235
| -1.2256
| 5
| 1
| 24
| 61.54
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.