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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
N=CN1CS(=O)(=O)NC2CCC2O1
|
N=CN1CS(=O)(=O)NC2CCC2O1
| true
|
CCC1CC2CCC2CC(C)(C)C1
|
O=S1(=O)CNOC2CCC2N1
| 205.239
| 45.4402
| -0.75143
| 4
| 2
| 24
| 82.49
|
CN1C=C(Cl)C(=NN)C(=C1)C(N)=O
|
Cn1cc(Cl)c(=NN)c(C(N)=O)c1
| false
|
CCC1C(C)CC(C)CC1C(C)C
|
N=c1cc[nH]cc1
| 200.629
| 48.6913
| -0.4482
| 4
| 2
| 22
| 86.4
|
CC12COCC3C1C2S(=O)(=O)C3=O
|
CC12COCC3C(=O)S(=O)(=O)C1C32
| false
|
CC1C2CCCC3(C)C2C3C1(C)C
|
O=C1C2COCC3C2C3S1(=O)=O
| 202.231
| 43.6208
| -0.4075
| 4
| 0
| 23
| 60.44
|
CNNC(=S)NC1(COC1)C(C)=O
|
CNNC(=S)NC1(C(C)=O)COC1
| false
|
CCCC(C)CC1(C(C)C)CCC1
|
C1COC1
| 203.267
| 52.1601
| -1.0571
| 4
| 3
| 26
| 62.39
|
ON1CC2(OS(=O)(=O)C2C1=N)C=C
|
C=CC12CN(O)C(=N)C1S(=O)(=O)O2
| false
|
CCC12CC(C)C(C)C1C(C)(C)C2
|
N=C1NCC2OS(=O)(=O)C12
| 204.207
| 42.94
| -0.67813
| 5
| 2
| 21
| 90.69
|
OCCCC1=NSC(O1)=NN1CC1
|
OCCCc1nsc(=NN2CC2)o1
| false
|
CCCCC1CCC(CC2CC2)C1
|
c1nsc(=NN2CC2)o1
| 201.251
| 46.9228
| -0.2077
| 6
| 1
| 24
| 61.63
|
C=CC1=NN=C(CCC(=C)C=O)S1
|
C=Cc1nnc(CCC(=C)C=O)s1
| false
|
CCC(C)CCC1CCC(CC)C1
|
c1nncs1
| 194.259
| 53.525
| 1.8688
| 4
| 0
| 23
| 42.85
|
CC1=C2NN(C=N)C=NCC2=CS1
|
Cc1scc2c1NN(C=N)C=NC2
| false
|
CCC1CCCC2CCC(C)C2C1
|
C1=NCc2cscc2NN1
| 194.263
| 55.4974
| 1.83439
| 4
| 2
| 23
| 51.48
|
CCCC1CN1C=NC1=NSN=C1
|
CCCC1CN1C=Nc1cnsn1
| false
|
CCCC1CC1CCC1CCCC1
|
C(=Nc1cnsn1)N1CC1
| 196.279
| 53.463
| 1.6822
| 4
| 0
| 25
| 41.15
|
CC=CC(OCS(C)(=O)=O)OC=C
|
C=COC(C=CC)OCS(C)(=O)=O
| false
|
CCCC(CCC)CCC(C)(C)C
| 206.263
| 50.6798
| 1.0674
| 4
| 0
| 27
| 52.6
|
|
CNC1=C(CCC2CC2)OC=C1Cl
|
CNc1c(Cl)coc1CCC1CC1
| false
|
CCC1C(C)CCC1CCC1CC1
|
c1coc(CCC2CC2)c1
| 199.681
| 54.3097
| 3.3173
| 2
| 1
| 27
| 25.17
|
CCCC1C2C3CC3NS(=O)(=O)N12
|
CCCC1C2C3CC3NS(=O)(=O)N12
| true
|
CCCC1C2C3CC3CC(C)(C)C12
|
O=S1(=O)NC2CC2C2CN21
| 202.279
| 48.2735
| 0.0758
| 2
| 1
| 27
| 49.18
|
NC=NN1CC(O)(CS1(=O)=O)C#N
|
N#CC1(O)CN(N=CN)S(=O)(=O)C1
| false
|
CCCC1CC(C)(CC)CC1(C)C
|
O=S1(=O)CCCN1
| 204.211
| 43.735
| -2.21152
| 5
| 2
| 21
| 119.78
|
COC1=CC2=C(Cl)C=CN2N=C1N
|
COc1cc2c(Cl)ccn2nc1N
| false
|
CCC1CC2C(C)CCC2CC1C
|
c1cnn2cccc2c1
| 197.625
| 51.1664
| 1.5785
| 4
| 1
| 21
| 52.55
|
OC1COC23OCC(C1=C2)S3(=O)=O
|
O=S1(=O)C2COC13C=C2C(O)CO3
| false
|
CC1CCC23CCC(C1C2)C3(C)C
|
O=S1(=O)C2COC13C=C2CCO3
| 204.203
| 41.4326
| -1.2151
| 5
| 1
| 21
| 72.83
|
CC(OCC1CO1)(C=C)S(C)(=O)=O
|
C=CC(C)(OCC1CO1)S(C)(=O)=O
| false
|
CCC(C)(CCC1CC1)C(C)(C)C
|
C1CO1
| 206.263
| 49.1378
| 0.3486
| 4
| 0
| 27
| 55.9
|
COS(=O)(=O)C#CCCCC1CC1
|
COS(=O)(=O)C#CCCCC1CC1
| true
|
CCC(C)(C)CCCCCC1CC1
|
C1CC1
| 202.275
| 50.2798
| 1.5038
| 3
| 0
| 27
| 43.37
|
CC(C)=CC#CCC1=NSC(O)=C1
|
CC(C)=CC#CCc1cc(O)sn1
| false
|
CC(C)CCCCC1CCC(C)C1
|
c1cnsc1
| 193.271
| 54.6898
| 2.3608
| 3
| 1
| 24
| 33.12
|
CNC(=CC#N)C1=NSC(C)=C1Cl
|
CNC(=CC#N)c1nsc(C)c1Cl
| false
|
CCCC(CC)C1CCC(C)C1C
|
c1cnsc1
| 213.693
| 54.5107
| 2.1888
| 4
| 1
| 21
| 48.71
|
S=C1NCC2CC(C2)N(CC#N)N1
|
N#CCN1NC(=S)NCC2CC1C2
| false
|
CCCC1CC(C)CCC2CC1C2
|
S=C1NCC2CC(C2)NN1
| 196.279
| 52.5674
| -0.01672
| 3
| 2
| 25
| 51.09
|
CCC1(NCC1C=O)C1=NC=NS1
|
CCC1(c2ncns2)NCC1C=O
| false
|
CCC1CCC1(CC)C1CCCC1
|
c1nsc(C2CCN2)n1
| 197.263
| 49.4347
| 0.5617
| 5
| 1
| 24
| 54.88
|
C=CN1C(=N)SC=C1C1=CC=CC1
|
C=Cn1c(C2=CC=CC2)csc1=N
| false
|
CCC1C(C)CCC1C1CCCC1
|
N=c1[nH]c(C2=CC=CC2)cs1
| 190.271
| 56.2847
| 2.47287
| 3
| 1
| 23
| 28.78
|
CNC(=S)NN(C)C1COC1C#C
|
C#CC1OCC1N(C)NC(=S)NC
| false
|
CCC(C)CC(C)C1CCC1CC
|
C1COC1
| 199.279
| 54.9174
| -0.6723
| 3
| 2
| 26
| 36.53
|
CS(=O)(=O)N1C=C(C#C)C(N)=C1N
|
C#Cc1cn(S(C)(=O)=O)c(N)c1N
| false
|
CCC1CC(C(C)(C)C)C(C)C1C
|
c1cc[nH]c1
| 199.235
| 51.4336
| -0.5585
| 5
| 2
| 22
| 91.11
|
OCC1=CC=CC2=C(C1)SC(=O)N2
|
O=c1[nH]c2c(s1)CC(CO)=CC=C2
| false
|
CCC1CCCC2CC(C)CC2C1
|
O=c1[nH]c2c(s1)CC=CC=C2
| 195.243
| 52.8465
| 0.9244
| 3
| 2
| 22
| 53.09
|
CC(CC(O)C=O)C1=CSC(N)=N1
|
CC(CC(O)C=O)c1csc(N)n1
| false
|
CCC(C)CC(C)C1CCC(C)C1
|
c1cscn1
| 200.263
| 51.6292
| 0.7787
| 5
| 2
| 25
| 76.21
|
CNN=C(N(C)C(C)=O)S(O)(=O)=O
|
CNN=C(N(C)C(C)=O)S(=O)(=O)O
| false
|
CCCC(C(C)C(C)C)C(C)(C)C
| 209.227
| 46.4873
| -1.1571
| 5
| 2
| 24
| 99.07
|
|
CC(C#C)C1CC2CS(=O)(=O)CN12
|
C#CC(C)C1CC2CS(=O)(=O)CN21
| false
|
CCC(C)C1CC2CC(C)(C)CC21
|
O=S1(=O)CC2CCN2C1
| 199.275
| 50.6828
| 0.0845
| 3
| 0
| 26
| 37.38
|
NC(=S)N1C=CC2=C(C=CC12)C#N
|
N#CC1=C2C=CN(C(N)=S)C2C=C1
| false
|
CCC1CCC2C(C(C)C)CCC12
|
C1=CC2NC=CC2=C1
| 189.243
| 53.3314
| 0.81788
| 2
| 1
| 20
| 53.05
|
OCC(CO)OC1=CC(Cl)=CN=N1
|
OCC(CO)Oc1cc(Cl)cnn1
| false
|
CCC(CC)CC1CCCC(C)C1
|
c1ccnnc1
| 204.613
| 45.6296
| -0.138
| 5
| 2
| 22
| 75.47
|
OC1CC(O)(C=C1)C1=NSC=C1Cl
|
OC1C=CC(O)(c2nscc2Cl)C1
| false
|
CC1CCC(C)(C2CCCC2C)C1
|
C1=CC(c2ccsn2)CC1
| 217.677
| 50.7846
| 1.3049
| 4
| 2
| 21
| 53.35
|
CC1(CC2=C(N1)OC=N2)S(O)(=O)=O
|
CC1(S(=O)(=O)O)Cc2ncoc2N1
| false
|
CC(C)(C)C1(C)CC2CCCC2C1
|
c1nc2c(o1)NCC2
| 204.207
| 43.7833
| 0.2466
| 5
| 2
| 21
| 92.43
|
C=C1COS(=O)(=O)N1N1CC1C#C
|
C#CC1CN1N1C(=C)COS1(=O)=O
| false
|
CCC1CC1C1C(C)CCC1(C)C
|
C=C1COS(=O)(=O)N1N1CC1
| 200.219
| 45.1778
| -0.6905
| 4
| 0
| 21
| 49.62
|
CC(C)C1=NSC2=C1C(=O)N=CO2
|
CC(C)c1nsc2ocnc(=O)c12
| false
|
CC(C)C1CCC2CCCC(C)C21
|
O=c1ncoc2sncc12
| 196.231
| 50.04
| 1.7679
| 5
| 0
| 21
| 55.99
|
NC1C2NC(=N)NC1C1=CSC=C21
|
N=C1NC2c3cscc3C(N1)C2N
| false
|
CC1CC2C(C)C(C1)C1CCCC21
|
N=C1NC2CC(N1)c1cscc12
| 194.263
| 51.7745
| 0.29877
| 3
| 4
| 23
| 73.93
|
COC1(CNCS1(=O)=O)C1OC1C
|
COC1(C2OC2C)CNCS1(=O)=O
| false
|
CCC1(C2CC2C)CCCC1(C)C
|
O=S1(=O)CNCC1C1CO1
| 207.251
| 45.8645
| -0.9081
| 5
| 1
| 26
| 67.93
|
CC(ONC(N)=S)C(C=C)=C(C)C
|
C=CC(=C(C)C)C(C)ONC(N)=S
| false
|
CCC(C(C)C)C(C)CCC(C)C
| 200.307
| 59.0391
| 1.6621
| 2
| 2
| 29
| 47.28
|
|
CCC1=C(CC)CNC(=S)NNC1
|
CCC1=C(CC)CNC(=S)NNC1
| true
|
CCC1CCCC(C)CCC1CC
|
S=C1NCC=CCNN1
| 199.323
| 59.3471
| 1.0853
| 2
| 3
| 30
| 36.09
|
OCC(NC(=S)NC=N)(C=C)C=O
|
C=CC(C=O)(CO)NC(=S)NC=N
| false
|
CCCC(C)CC(CC)(CC)CC
| 201.251
| 53.7309
| -0.82643
| 4
| 4
| 24
| 85.21
|
|
NC=CC1=NC=NC=CS(=O)(=O)N1
|
NC=CC1=NC=NC=CS(=O)(=O)N1
| true
|
CCCC1CCCCCC(C)(C)C1
|
O=S1(=O)C=CN=CN=CN1
| 200.223
| 50.4499
| -0.7102
| 5
| 2
| 21
| 96.91
|
NCC1CC(C1)S(=O)(=O)NC=NO
|
NCC1CC(S(=O)(=O)NC=NO)C1
| false
|
CCCCC(C)(C)C1CC(CC)C1
|
C1CCC1
| 207.255
| 47.9004
| -0.9394
| 5
| 3
| 26
| 104.78
|
O=S1(=O)C2CC3CC4OC3C1NC24
|
O=S1(=O)C2CC3CC4OC3C1NC42
| false
|
CC1(C)C2CC3CC4CC3C1CC42
|
O=S1(=O)C2CC3CC4OC3C1NC42
| 201.247
| 44.8045
| -0.7413
| 4
| 1
| 24
| 55.4
|
CC1=CC2=C(S1)C1NC(CO2)C=C1
|
Cc1cc2c(s1)C1C=CC(CO2)N1
| false
|
CC1CC2CCC3CCC(C3)C2C1
|
C1=CC2NC1COc1ccsc12
| 193.271
| 53.3557
| 2.01802
| 3
| 1
| 24
| 21.26
|
CC1CCC2=C(Cl)C3=C(CN3)N=C12
|
CC1CCc2c1nc1c(c2Cl)NC1
| false
|
CC1CCC2C(C)C3CCC3CC12
|
c1c2c(nc3c1NC3)CCC2
| 194.665
| 53.3097
| 2.7102
| 2
| 1
| 24
| 24.92
|
CCC1C=CCS(=O)(=O)CC1CO
|
CCC1C=CCS(=O)(=O)CC1CO
| true
|
CCC1CCCC(C)(C)CC1CC
|
O=S1(=O)CC=CCCC1
| 204.291
| 52.1506
| 0.6057
| 3
| 1
| 29
| 54.37
|
CC1=C(NSC1=O)N1NC=CC1=N
|
Cc1c(-n2[nH]ccc2=N)[nH]sc1=O
| false
|
CC1CCC(C2CCCC2C)C1C
|
N=c1cc[nH]n1-c1cc(=O)s[nH]1
| 196.235
| 49.2091
| 0.34309
| 4
| 3
| 21
| 77.43
|
NCC#CS(=O)(=O)N1C=NCC1=O
|
NCC#CS(=O)(=O)N1C=NCC1=O
| true
|
CCCCC(C)(C)C1CCCC1C
|
O=C1CN=CN1
| 201.207
| 45.9552
| -1.8937
| 5
| 1
| 20
| 92.83
|
CC(=C)C1=NOCC(CO)S1(=O)=O
|
C=C(C)C1=NOCC(CO)S1(=O)=O
| false
|
CCC1CCCC(C(C)C)C1(C)C
|
O=S1(=O)C=NOCC1
| 205.235
| 47.9946
| -0.3181
| 5
| 1
| 24
| 75.96
|
CC#CC1C(CN)N2C=CC(Cl)=C12
|
CC#CC1c2c(Cl)ccn2C1CN
| false
|
CCCC1C(CC)C2CCC(C)C12
|
c1cc2n(c1)CC2
| 194.665
| 53.7244
| 1.7618
| 2
| 1
| 24
| 30.95
|
CN(C1=NOCC1)C1=CN=C(C)S1
|
Cc1ncc(N(C)C2=NOCC2)s1
| false
|
CC1CCC(C(C)C2CCCC2)C1
|
c1ncc(NC2=NOCC2)s1
| 197.263
| 53.258
| 1.62152
| 5
| 0
| 24
| 37.72
|
CC1C2C3N1CCC2S(=O)(=O)C3=C
|
C=C1C2C3C(C)N2CCC3S1(=O)=O
| false
|
CC1C2CCC3C1C2C(C)C3(C)C
|
C=C1C2C3CN2CCC3S1(=O)=O
| 199.275
| 49.9108
| 0.3897
| 3
| 0
| 26
| 37.38
|
NCC1C(=N)N(O)C2=C1C=C(N)S2
|
N=C1C(CN)c2cc(N)sc2N1O
| false
|
CCC1C(C)C(C)C2CC(C)CC12
|
N=C1Cc2ccsc2N1
| 198.251
| 52.519
| 0.55907
| 5
| 4
| 23
| 99.36
|
NCC1=CSC(O)=C1C1NCC=C1
|
NCc1csc(O)c1C1C=CCN1
| false
|
CCC1CCC(C)C1C1CCCC1
|
C1=CC(c2ccsc2)NC1
| 196.275
| 53.7589
| 1.1129
| 4
| 3
| 25
| 58.28
|
CC1=C2CCS(=O)(=O)ON=C2C=C1
|
CC1=C2CCS(=O)(=O)ON=C2C=C1
| true
|
CC1CCC2CCC(C)(C)CCC12
|
O=S1(=O)CCC2=CC=CC2=NO1
| 199.231
| 48.7638
| 0.9788
| 4
| 0
| 22
| 55.73
|
C=C1CCCC1N1SC(=O)SC1=O
|
C=C1CCCC1n1sc(=O)sc1=O
| false
|
CC1CC(C)C(C2CCCC2C)C1
|
C=C1CCCC1n1sc(=O)sc1=O
| 215.299
| 54.754
| 1.6127
| 5
| 0
| 22
| 39.07
|
CCN(C)C(CC#CC)S(N)(=O)=O
|
CC#CCC(N(C)CC)S(N)(=O)=O
| false
|
CCCCC(C(C)CC)C(C)(C)C
| 204.295
| 53.2662
| -0.0339
| 3
| 1
| 29
| 63.4
|
|
NCC1C=C(C2NC12)N(O)C(N)=S
|
NCC1C=C(N(O)C(N)=S)C2NC12
| false
|
CCC1CC(C(C)C(C)C)C2CC12
|
C1=CC2NC2C1
| 200.267
| 51.75
| -1.266
| 4
| 4
| 25
| 97.45
|
O=S1(=O)C2CC3C=CC2C3C1C#C
|
C#CC1C2C3C=CC2C(C3)S1(=O)=O
| false
|
CCC1C2C3CCC2C(C3)C1(C)C
|
O=S1(=O)CC2C3C=CC2C1C3
| 194.255
| 49.5558
| 0.6073
| 2
| 0
| 23
| 34.14
|
CC(NS(N)(=O)=O)C=NOCC#N
|
CC(C=NOCC#N)NS(N)(=O)=O
| false
|
CCCCCCC(C)CC(C)(C)C
| 206.227
| 45.7619
| -1.30602
| 5
| 2
| 23
| 117.57
|
|
NC1=C(N=CS1)C(=O)CN1CCC1
|
Nc1scnc1C(=O)CN1CCC1
| false
|
CC1CCCC1C(C)CC1CCC1
|
O=C(CN1CCC1)c1cscn1
| 197.263
| 51.9139
| 0.6137
| 5
| 1
| 24
| 59.22
|
CN1C2C3=C(SN=C3)C3NC3C12C
|
CN1C2c3cnsc3C3NC3C21C
| false
|
CC1C2C3CCCC3C3CC3C12C
|
c1nsc2c1C1NC1C1NC21
| 193.275
| 50.6877
| 0.9148
| 4
| 1
| 24
| 37.84
|
CC1=NN2C(OCCC=C2C)=C1Cl
|
CC1=CCCOc2c(Cl)c(C)nn21
| false
|
CC1CC2C(C)CCCCC2C1C
|
C1=Cn2nccc2OCC1
| 198.653
| 52.033
| 2.48822
| 3
| 0
| 24
| 27.05
|
CC1C2=CSC=C2C11C=CCC1=C
|
C=C1CC=CC12c1cscc1C2C
| false
|
CC1CCCC12C(C)C1CCCC12
|
C=C1CC=CC12Cc1cscc12
| 188.295
| 57.309
| 3.6191
| 1
| 0
| 25
| 0
|
CC12CS(=O)(=O)N(N)C1(CN2)C#C
|
C#CC12CNC1(C)CS(=O)(=O)N2N
| false
|
CCC12CCC1(C)CC(C)(C)C2C
|
O=S1(=O)CC2NCC2N1
| 201.251
| 47.7849
| -1.7606
| 4
| 2
| 24
| 75.43
|
C1CC1(C1OC=CO1)C1=NSC=C1
|
C1=COC(C2(c3ccsn3)CC2)O1
| false
|
C1CCC(C2(C3CCCC3)CC2)C1
|
C1=COC(C2(c3ccsn3)CC2)O1
| 195.243
| 48.124
| 2.0188
| 4
| 0
| 22
| 31.35
|
CNC(=S)NCCC1COC(=N)N1
|
CNC(=S)NCCC1COC(=N)N1
| true
|
CCC(C)CCCC1CCC(C)C1
|
N=C1NCCO1
| 202.283
| 54.8798
| -0.60643
| 3
| 4
| 27
| 69.17
|
O=C1ON2CC3CC(C=C3)N=C2S1
|
O=C1ON2CC3C=CC(C3)N=C2S1
| false
|
CC1CC2CC3CCC(C3)CC2C1
|
O=C1ON2CC3C=CC(C3)N=C2S1
| 196.231
| 49.248
| 1.4011
| 5
| 0
| 21
| 41.9
|
C=CC1OC=CS(=O)(=O)NC=NO1
|
C=CC1OC=CS(=O)(=O)NC=NO1
| true
|
CCC1CCCCC(C)(C)CCC1
|
O=S1(=O)C=COCON=CN1
| 204.207
| 45.8425
| -0.1208
| 5
| 1
| 21
| 76.99
|
NC(=N)C1=COS(=O)(=O)C2CC2C1
|
N=C(N)C1=COS(=O)(=O)C2CC2C1
| false
|
CC(C)C1CCC(C)(C)C2CC2C1
|
O=S1(=O)OC=CCC2CC21
| 202.235
| 46.5139
| -0.05513
| 4
| 2
| 23
| 93.24
|
COCCC=NN=C1SNC=C1C
|
COCCC=NN=c1s[nH]cc1C
| false
|
CCCCCCCC1CCCC1C
|
N=c1cc[nH]s1
| 199.279
| 53.9547
| 1.30762
| 4
| 1
| 26
| 49.74
|
CC1COCCN=CNOS1(=O)=O
|
CC1COCCN=CNOS1(=O)=O
| true
|
CC1CCCCCCCCC1(C)C
|
O=S1(=O)CCOCCN=CNO1
| 208.239
| 46.7805
| -0.7156
| 6
| 1
| 25
| 76.99
|
CC1C(C)C1OC1=C(C)NSC1=O
|
Cc1[nH]sc(=O)c1OC1C(C)C1C
| false
|
CC1CCC(C)C1CC1C(C)C1C
|
O=c1s[nH]cc1OC1CC1
| 199.275
| 52.4207
| 1.77802
| 3
| 1
| 26
| 42.09
|
CC(C)CN1N=CC=C1NC(N)=S
|
CC(C)Cn1nccc1NC(N)=S
| false
|
CC(C)CC1CCCC1CC(C)C
|
c1cn[nH]c1
| 198.295
| 57.4731
| 1.1946
| 3
| 2
| 27
| 55.87
|
CC12NC(=S)NC1CN1C(C=O)C21
|
CC12NC(=S)NC1CN1C(C=O)C12
| false
|
CCC1C2CC3CC(C)CC3(C)C12
|
S=C1NC2CN3CC3C2N1
| 197.263
| 51.4084
| -1.1433
| 3
| 2
| 24
| 44.14
|
CC1=CC2(NCC=C2)S(=O)(=O)C=C1
|
CC1=CC2(C=CCN2)S(=O)(=O)C=C1
| false
|
CC1CCC(C)(C)C2(CCCC2)C1
|
O=S1(=O)C=CC=CC12C=CCN2
| 197.259
| 51.6905
| 0.7305
| 3
| 1
| 24
| 46.17
|
CN(C1=COC(C)=C1)S(=O)(=O)C=C
|
C=CS(=O)(=O)N(C)c1coc(C)c1
| false
|
CCC(C)(C)C(C)C1CCC(C)C1
|
c1ccoc1
| 201.247
| 50.9648
| 1.49752
| 3
| 0
| 24
| 50.52
|
C=CS(=O)(=O)N1CC2NC3CC2C13
|
C=CS(=O)(=O)N1CC2NC3CC2C31
| false
|
CCC(C)(C)C1CC2CC3CC2C31
|
C1NC2C3CC2C1N3
| 200.263
| 48.4295
| -0.4958
| 3
| 1
| 25
| 49.41
|
CCCN1C(C)=NC2=C1SN=C2N
|
CCCn1c(C)nc2c(N)nsc21
| false
|
CCCC1C(C)CC2C(C)CCC12
|
c1nc2cnsc2[nH]1
| 196.279
| 54.8454
| 1.79342
| 5
| 1
| 25
| 56.73
|
OCC1=NC2=C(O1)SC1=C2CCO1
|
OCc1nc2c3c(sc2o1)OCC3
| false
|
CCC1CC2CC3CCCC3C2C1
|
c1nc2c3c(sc2o1)OCC3
| 197.215
| 47.0078
| 1.3165
| 5
| 1
| 20
| 55.49
|
CC1OC2=C(SC=N2)C2CNC12C
|
CC1Oc2ncsc2C2CNC12C
| false
|
CC1CC2CCCC2C2CCC12C
|
c1nc2c(s1)C1CNC1CO2
| 196.275
| 51.3527
| 1.3695
| 4
| 1
| 25
| 34.15
|
CNC1CC2=CSC(OC)=C2C1C
|
CNC1Cc2csc(OC)c2C1C
| false
|
CCC1CC2CCC(CC)C2C1C
|
c1scc2c1CCC2
| 197.303
| 55.8377
| 2.0043
| 3
| 1
| 28
| 21.26
|
CC1=CCN=CNNC2=CN=C1S2
|
CC1=CCN=CNNc2cnc1s2
| false
|
CC1CCCCCCC2CCC1C2
|
C1=Cc2ncc(s2)NNC=NC1
| 194.263
| 55.8824
| 1.5048
| 5
| 2
| 23
| 49.31
|
CC=C1CC2=C(C1)S(=O)(=O)C1CC21
|
CC=C1CC2=C(C1)S(=O)(=O)C1CC21
| true
|
CCC1CC2C3CC3C(C)(C)C2C1
|
C=C1CC2=C(C1)S(=O)(=O)C1CC21
| 196.271
| 50.8318
| 1.7975
| 2
| 0
| 25
| 34.14
|
CC1=CCCCCN(O)C(=S)N1O
|
CC1=CCCCCN(O)C(=S)N1O
| true
|
CC1CCCCCC(C)C(C)C1C
|
S=C1NC=CCCCCN1
| 202.279
| 52.324
| 1.7414
| 3
| 2
| 27
| 46.94
|
CNC1C=CN(CC2CN2)S1(=O)=O
|
CNC1C=CN(CC2CN2)S1(=O)=O
| true
|
CCC1CCC(CC2CC2)C1(C)C
|
O=S1(=O)CC=CN1CC1CN1
| 203.267
| 49.4042
| -1.3372
| 4
| 2
| 26
| 71.35
|
CC=CC(CO)NCC1=NC=NS1
|
CC=CC(CO)NCc1ncns1
| false
|
CCCC(CC)CCC1CCCC1
|
c1ncsn1
| 199.279
| 52.4365
| 0.5647
| 5
| 2
| 26
| 58.04
|
CC=CC1NCC1N1SC(=O)N=C1
|
CC=CC1NCC1n1cnc(=O)s1
| false
|
CCCC1CCC1C1CCC(C)C1
|
O=c1ncn(C2CNC2)s1
| 197.263
| 52.0157
| 0.3938
| 5
| 1
| 24
| 46.92
|
CCC(C)=CC1OC1CNC(N)=S
|
CCC(C)=CC1OC1CNC(N)=S
| true
|
CCC(C)CC1CC1CCC(C)C
|
C1CO1
| 200.307
| 57.4971
| 0.9433
| 2
| 2
| 29
| 50.58
|
CCC1=NN(C)C(=N1)S(=O)(=O)C#N
|
CCc1nc(S(=O)(=O)C#N)n(C)n1
| false
|
CCC1CC(C)C(C(C)(C)CC)C1
|
c1nc[nH]n1
| 200.223
| 43.1798
| -0.36772
| 6
| 0
| 21
| 88.64
|
CC12OCC34CC1C(=CC23)S4(=O)=O
|
CC12OCC34CC1C(=CC23)S4(=O)=O
| true
|
CC12CCC34CC1C(CC23)C4(C)C
|
O=S1(=O)C2=CC3C4OCC31CC24
| 198.243
| 45.6878
| 0.4761
| 3
| 0
| 23
| 43.37
|
CN=C1OC=C(N2CCC2)C(Cl)=C1
|
CN=c1cc(Cl)c(N2CCC2)co1
| false
|
CCC1CCC(C2CCC2)C(C)C1
|
N=c1ccc(N2CCC2)co1
| 198.653
| 52.035
| 1.6736
| 3
| 0
| 24
| 28.74
|
CNC1=C(SN=C1C)C(=O)N1CC1
|
CNc1c(C)nsc1C(=O)N1CC1
| false
|
CCC1C(C)CCC1C(C)C1CC1
|
O=C(c1ccns1)N1CC1
| 197.263
| 52.3012
| 0.94902
| 4
| 1
| 24
| 45
|
C=CC=CC(=C)ON1N=CSC1=N
|
C=CC=CC(=C)On1ncsc1=N
| false
|
CCCCC(C)CC1CCCC1C
|
N=c1[nH]ncs1
| 195.247
| 51.0157
| 1.10857
| 5
| 1
| 22
| 50.9
|
CN1C2CN(C)NS(=O)(=O)C2C1=O
|
CN1CC2C(C(=O)N2C)S(=O)(=O)N1
| false
|
CC1CC2C(C)C(C)C2C(C)(C)C1
|
O=C1NC2CNNS(=O)(=O)C12
| 205.239
| 45.0315
| -2.0246
| 4
| 1
| 24
| 69.72
|
CC(C)(C)NC(=O)C1=CC(=O)NS1
|
CC(C)(C)NC(=O)c1cc(=O)[nH]s1
| false
|
CC1CCC(C(C)CC(C)(C)C)C1
|
O=c1ccs[nH]1
| 200.263
| 52.1589
| 0.9647
| 3
| 2
| 25
| 61.96
|
NC1C2NS(=O)(=O)C2C(O)C1=NO
|
NC1C(=NO)C(O)C2C1NS2(=O)=O
| false
|
CCC1C(C)C2CC(C)(C)C2C1C
|
N=C1CC2NS(=O)(=O)C2C1
| 207.211
| 42.8352
| -2.8114
| 6
| 4
| 22
| 125.01
|
NC1=CC2=C(C=CS2)N1C1CCC1
|
Nc1cc2sccc2n1C1CCC1
| false
|
CC1CC2CCCC2C1C1CCC1
|
c1cc2c(ccn2C2CCC2)s1
| 192.287
| 57.1154
| 3.01
| 3
| 1
| 25
| 30.95
|
O=S1(=O)CC2CC3CCC3(C#N)N12
|
N#CC12CCC1CC1CS(=O)(=O)N12
| false
|
CCC12CCC1CC1CC(C)(C)C12
|
O=S1(=O)CC2CC3CCC3N21
| 198.247
| 45.0988
| 0.07648
| 3
| 0
| 23
| 61.17
|
CC1=C(OCC1=NN)C1=CSN=N1
|
CC1=C(c2csnn2)OCC1=NN
| false
|
CCC1CCC(C2CCCC2)C1C
|
N=C1C=C(c2csnn2)OC1
| 196.235
| 50.0774
| 0.614
| 6
| 1
| 21
| 73.39
|
CC1=NSN2C(C=C)C=CCN=C12
|
C=CC1C=CCN=C2C(C)=NSN21
| false
|
CCC1CCCCC2C(C)CCC12
|
C1=CCN2SN=CC2=NC1
| 193.275
| 57.966
| 1.849
| 4
| 0
| 24
| 27.96
|
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