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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=C1OC(O)=CN1C1=CC=NS1
|
CN=c1oc(O)cn1-c1ccns1
| false
|
CCC1CC(C)CC1C1CCCC1
|
N=c1occn1-c1ccns1
| 197.219
| 46.8588
| 0.7629
| 6
| 1
| 20
| 63.55
|
CC12CC3(C)C1S(=O)(=O)NC3C2N
|
CC12CC3(C)C(NS(=O)(=O)C13)C2N
| false
|
CC1C2CC(C)(C)C3C1(C)CC23C
|
O=S1(=O)NC2CC3CC2C31
| 202.279
| 48.4379
| -0.5862
| 3
| 2
| 27
| 72.19
|
CNC(COC(=C)NC(N)=S)C#N
|
C=C(NC(N)=S)OCC(C#N)NC
| false
|
CCC(CC)CCC(C)CC(C)C
| 200.267
| 53.4738
| -0.58102
| 4
| 3
| 25
| 83.1
|
|
COC1=CN(N=C1)C1=C(N)SC=C1
|
COc1cnn(-c2ccsc2N)c1
| false
|
CCC1CCC(C2CCCC2C)C1
|
c1cnn(-c2ccsc2)c1
| 195.247
| 52.4054
| 1.5246
| 5
| 1
| 22
| 53.07
|
COC1=C(C=CS1)C(C)CC=NO
|
COc1sccc1C(C)CC=NO
| false
|
CCCCC(C)C1CCCC1CC
|
c1ccsc1
| 199.275
| 54.1815
| 2.7103
| 4
| 1
| 26
| 41.82
|
ClC1=CSC(=C1)C(=C)C1CC=CC1
|
C=C(c1cc(Cl)cs1)C1CC=CC1
| false
|
CC1CCC(C(C)C2CCCC2)C1
|
C=C(c1cccs1)C1CC=CC1
| 210.729
| 60.227
| 4.3809
| 1
| 0
| 24
| 0
|
NC1C(CNS1(=O)=O)=NN=CC=C
|
C=CC=NN=C1CNS(=O)(=O)C1N
| false
|
CCCCCC1CCC(C)(C)C1C
|
N=C1CNS(=O)(=O)C1
| 202.239
| 51.0219
| -1.183
| 5
| 2
| 23
| 96.91
|
OC1C=CC(=C1)C1COS(=O)(=O)N1
|
O=S1(=O)NC(C2=CC(O)C=C2)CO1
| false
|
CC1CCC(C2CCC(C)(C)C2)C1
|
O=S1(=O)NC(C2=CCC=C2)CO1
| 203.219
| 45.0253
| -0.9233
| 4
| 2
| 22
| 75.63
|
OC1C2NS(=O)(=O)CC(ON=C)C12
|
C=NOC1CS(=O)(=O)NC2C(O)C12
| false
|
CCCC1CC(C)(C)CC2C(C)C12
|
O=S1(=O)CCC2CC2N1
| 206.223
| 44.6293
| -1.7205
| 5
| 2
| 23
| 87.99
|
OS(=O)(=O)C1CCC(OCC=C)=C1
|
C=CCOC1=CC(S(=O)(=O)O)CC1
| false
|
CCCCC1CCC(C(C)(C)C)C1
|
C1=CCCC1
| 204.247
| 48.8026
| 1.1231
| 3
| 1
| 25
| 63.6
|
NS(=O)(=O)C1OC2C=CC(=C)C2=C1
|
C=C1C=CC2OC(S(N)(=O)=O)C=C12
| false
|
CC1CCC2CC(C(C)(C)C)CC12
|
C=C1C=CC2OCC=C12
| 199.231
| 48.1312
| 0.0522
| 3
| 1
| 22
| 69.39
|
NC(=S)N(C=CC=CC=C)C=NO
|
C=CC=CC=CN(C=NO)C(N)=S
| false
|
CCCCCCC(CCC)C(C)C
| 197.263
| 57.3799
| 1.2054
| 3
| 2
| 24
| 61.85
|
|
CC(C=CS(=O)(=O)N(N)C=O)C#C
|
C#CC(C)C=CS(=O)(=O)N(N)C=O
| false
|
CCC(C)CCC(C)(C)C(C)CC
| 202.235
| 48.1472
| -0.5687
| 4
| 1
| 23
| 80.47
|
|
O=C(C1CNC1C#N)C1=NSC=C1
|
N#CC1NCC1C(=O)c1ccsn1
| false
|
CCC1CCC1C(C)C1CCCC1
|
O=C(c1ccsn1)C1CNC1
| 193.231
| 47.3382
| 0.43738
| 5
| 1
| 20
| 65.78
|
NC1=C(C#C)C2=CSC(C#N)=C2N1
|
C#Cc1c(N)[nH]c2c(C#N)scc12
| false
|
CCC1CCC2C(CC)C(C)CC12
|
c1cc2cscc2[nH]1
| 187.227
| 53.2381
| 1.66458
| 3
| 2
| 18
| 65.6
|
O=S1(=O)CC23CCC1(C2)OCCN3
|
O=S1(=O)CC23CCC1(C2)OCCN3
| true
|
CC1(C)CC23CCCCC1(CC2)C3
|
O=S1(=O)CC23CCC1(C2)OCCN3
| 203.263
| 47.0545
| -0.3464
| 4
| 1
| 26
| 55.4
|
COC(C)C(=O)NCS(=O)(=O)NN
|
COC(C)C(=O)NCS(=O)(=O)NN
| true
|
CCC(C)C(C)CCC(C)(C)CC
| 211.243
| 45.7236
| -2.1119
| 5
| 3
| 26
| 110.52
|
|
CCCCC1=CC(N)S(=O)(=O)N1O
|
CCCCC1=CC(N)S(=O)(=O)N1O
| true
|
CCCCC1CC(C)C(C)(C)C1C
|
O=S1(=O)CC=CN1
| 206.267
| 48.1287
| 0.3799
| 4
| 2
| 27
| 83.63
|
OCC(OC=O)C1=CCS(=O)(=O)C1
|
O=COC(CO)C1=CCS(=O)(=O)C1
| false
|
CCCC(CC)C1CCC(C)(C)C1
|
O=S1(=O)CC=CC1
| 206.219
| 44.7596
| -1.1249
| 5
| 1
| 23
| 80.67
|
CC(C#CC#C)N1CC(=C)NC1=S
|
C#CC#CC(C)N1CC(=C)NC1=S
| false
|
CCCCC(C)C1CC(C)CC1C
|
C=C1CNC(=S)N1
| 190.271
| 57.6507
| 0.7153
| 1
| 1
| 23
| 15.27
|
CC1=CSC(CN)=C1C1=CN=NO1
|
Cc1csc(CN)c1-c1cnno1
| false
|
CCC1CCC(C)C1C1CCCC1
|
c1cc(-c2cnno2)cs1
| 195.247
| 50.2394
| 1.56522
| 5
| 1
| 22
| 64.94
|
CC1(N)CC1C1NC(=S)NS1(=O)=O
|
CC1(N)CC1C1NC(=S)NS1(=O)=O
| true
|
CC1CC(C2CC2(C)C)C(C)(C)C1
|
O=S1(=O)NC(=S)NC1C1CC1
| 221.307
| 52.2766
| -1.1427
| 4
| 3
| 24
| 84.22
|
CCS(=O)(=O)C(C)=C(N)N=C(C)N
|
CCS(=O)(=O)C(C)=C(N)N=C(C)N
| true
|
CCC(C)(C)C(C)C(C)CC(C)C
| 205.283
| 53.6446
| -0.0541
| 4
| 2
| 28
| 98.54
|
|
OCC1OCC(=C)C2=C1NC(=O)S2
|
C=C1COC(CO)c2[nH]c(=O)sc21
| false
|
CCC1CCC(C)C2CC(C)CC12
|
C=C1COCc2[nH]c(=O)sc21
| 199.231
| 49.7525
| 0.5132
| 4
| 2
| 22
| 62.32
|
CCNC1C(=O)OC2=CSC(O)=C12
|
CCNC1C(=O)Oc2csc(O)c21
| false
|
CCCC1C(C)CC2CCC(C)C21
|
O=C1Cc2cscc2O1
| 199.231
| 48.0365
| 1.0233
| 5
| 2
| 22
| 58.56
|
ClC1=COC=C1OC(=O)NCC=C
|
C=CCNC(=O)Oc1cocc1Cl
| false
|
CCCCC(C)CC1CCCC1C
|
c1ccoc1
| 201.609
| 47.9417
| 2.2074
| 3
| 1
| 21
| 51.47
|
CC(C)C(C)C1=C(N=NS1)C1CC1
|
CC(C)C(C)c1snnc1C1CC1
| false
|
CC(C)C(C)C1CCCC1C1CC1
|
c1snnc1C1CC1
| 196.319
| 55.137
| 3.175
| 3
| 0
| 29
| 25.78
|
OC12COCC3=C1C(Cl)=C(S3)C2=C
|
C=C1c2sc3c(c2Cl)C1(O)COC3
| false
|
CC1C2CC3CCCC(C)(C2C)C31
|
C=C1c2cc3c(s2)COCC13
| 214.673
| 51.9158
| 2.1461
| 3
| 1
| 20
| 29.46
|
ON(C=C)C(=S)N1NCC=C1C#C
|
C#CC1=CCNN1C(=S)N(O)C=C
| false
|
CCC(C)C(C)C1CCCC1CC
|
C1=CNNC1
| 195.247
| 53.1782
| 0.4433
| 3
| 2
| 22
| 38.74
|
OS(=O)(=O)CC(=C)CC1(CC1)C=C
|
C=CC1(CC(=C)CS(=O)(=O)O)CC1
| false
|
CCC1(CC(C)CC(C)(C)C)CC1
|
C1CC1
| 202.275
| 52.0366
| 1.7867
| 2
| 1
| 27
| 54.37
|
CC1N=CN2OC3C(CS3(=O)=O)C12
|
CC1N=CN2OC3C(CS3(=O)=O)C12
| true
|
CC1CCC2CC3C(CC3(C)C)C12
|
O=S1(=O)CC2C3CN=CN3OC21
| 202.235
| 45.7308
| -0.5967
| 5
| 0
| 23
| 58.97
|
CC1NC2=C(SC=C12)C(C)(O)C=C
|
C=CC(C)(O)c1scc2c1NC2C
| false
|
CCC(C)(C)C1CCC2C(C)CC21
|
c1scc2c1CN2
| 195.287
| 56.1245
| 2.6281
| 3
| 2
| 26
| 32.26
|
CS(=O)(=O)CC1=CC(O)C(O)CO1
|
CS(=O)(=O)CC1=CC(O)C(O)CO1
| true
|
CC1CCC(CC(C)(C)C)CC1C
|
C1=COCCC1
| 208.235
| 45.7594
| -1.3331
| 5
| 2
| 25
| 83.83
|
CC(CC=C)=C1CCON1C(N)=S
|
C=CCC(C)=C1CCON1C(N)=S
| false
|
CCCC(C)C1CCCC1C(C)C
|
C=C1CCON1
| 198.291
| 56.7074
| 1.7174
| 2
| 1
| 27
| 38.49
|
CCC(C)S(=O)(=O)C1ON=C(C)O1
|
CCC(C)S(=O)(=O)C1ON=C(C)O1
| true
|
CCC(C)C(C)(C)C1CCC(C)C1
|
C1=NOCO1
| 207.251
| 47.7398
| 0.8635
| 5
| 0
| 26
| 64.96
|
CC1=COCCC2=C1SN=C2C#N
|
CC1=COCCc2c(C#N)nsc21
| false
|
CCC1CCC2C(C)CCCCC12
|
C1=Cc2sncc2CCO1
| 192.243
| 50.136
| 1.94828
| 4
| 0
| 21
| 45.91
|
CCN(CC)C(=S)N1N=CSC1=O
|
CCN(CC)C(=S)n1ncsc1=O
| false
|
CCC(CC)C(C)C1CCCC1C
|
O=c1[nH]ncs1
| 217.319
| 57.291
| 0.7796
| 5
| 0
| 24
| 38.13
|
CC=NN(C)S(=O)(=O)NC=CC#C
|
C#CC=CNS(=O)(=O)N(C)N=CC
| false
|
CCCCCC(C)(C)C(C)CCC
| 201.251
| 51.9575
| -0.0948
| 3
| 1
| 24
| 61.77
|
|
CC1=C(N)N(CC(=C)C#C)C(=N)S1
|
C#CC(=C)Cn1c(N)c(C)sc1=N
| false
|
CCC(C)CC1C(C)CC(C)C1C
|
N=c1[nH]ccs1
| 193.275
| 55.2861
| 1.10909
| 4
| 2
| 24
| 54.8
|
N=C1NCC2C(O1)C2C1=CSC=C1
|
N=C1NCC2C(O1)C2c1ccsc1
| false
|
CC1CCC2C(C1)C2C1CCCC1
|
N=C1NCC2C(O1)C2c1ccsc1
| 194.259
| 51.1524
| 1.38467
| 3
| 2
| 23
| 45.11
|
C1C(C1C1=NC=CO1)C1=CC=CS1
|
c1csc(C2CC2c2ncco2)c1
| false
|
C1CCC(C2CC2C2CCCC2)C1
|
c1csc(C2CC2c2ncco2)c1
| 191.255
| 50.921
| 3.0072
| 3
| 0
| 22
| 26.03
|
CC(C)(C)OCC=CC1=CSC=N1
|
CC(C)(C)OCC=Cc1cscn1
| false
|
CC(C)(C)CCCCC1CCCC1
|
c1cscn1
| 197.303
| 56.853
| 2.9714
| 3
| 0
| 28
| 22.12
|
ONC1=NSC2=C1C1(CC2O1)C=O
|
O=CC12CC(O1)c1snc(NO)c12
| false
|
CCC1CCC2C3CC(CC)(C3)C12
|
c1nsc2c1C1CC2O1
| 198.203
| 43.7082
| 0.8134
| 6
| 2
| 19
| 71.45
|
CCC1CC2=C(SC=C2C)C1(C)N
|
CCC1Cc2c(C)csc2C1(C)N
| false
|
CCC1CC2C(C)CCC2C1(C)C
|
c1cc2c(s1)CCC2
| 195.331
| 58.0804
| 2.81272
| 2
| 1
| 30
| 26.02
|
CC1CC1C1C(N)CNNS1(=O)=O
|
CC1CC1C1C(N)CNNS1(=O)=O
| true
|
CC1CC1C1C(C)CCCC1(C)C
|
O=S1(=O)NNCCC1C1CC1
| 205.283
| 49.0926
| -1.2241
| 4
| 3
| 28
| 84.22
|
CCC1(O)CC1S(=O)(=O)C(C)=CN
|
CCC1(O)CC1S(=O)(=O)C(C)=CN
| true
|
CCC(C)C(C)(C)C1CC1(C)CC
|
C1CC1
| 205.279
| 50.51
| 0.1346
| 4
| 2
| 28
| 80.39
|
COC1=C(N)SC(=N1)N1C=CC=N1
|
COc1nc(-n2cccn2)sc1N
| false
|
CCC1CC(C2CCCC2)CC1C
|
c1cnn(-c2nccs2)c1
| 196.235
| 50.2004
| 0.9196
| 6
| 1
| 21
| 65.96
|
CCC(CN)OC1=C(C)OC=C1Cl
|
CCC(CN)Oc1c(Cl)coc1C
| false
|
CCC(CC)CC1C(C)CCC1C
|
c1ccoc1
| 203.669
| 52.2164
| 2.35752
| 3
| 1
| 27
| 48.39
|
CNNS(=O)(=O)C(C)C(O)CCN
|
CNNS(=O)(=O)C(C)C(O)CCN
| true
|
CCCC(C)C(C)C(C)(C)CCC
| 211.287
| 50.2554
| -1.8616
| 5
| 4
| 30
| 104.45
|
|
NC1=C(CO)C(Cl)=C(CCC#C)O1
|
C#CCCc1oc(N)c(CO)c1Cl
| false
|
CCCCC1CC(C)C(CC)C1C
|
c1ccoc1
| 199.637
| 51.2072
| 1.5733
| 3
| 2
| 23
| 59.39
|
CN1C(=S)NC=C(C)C1(CO)C=O
|
CC1=CNC(=S)N(C)C1(C=O)CO
| false
|
CCC1(CC)C(C)CCC(C)C1C
|
S=C1NC=CCN1
| 200.263
| 53.1345
| -0.3599
| 3
| 2
| 25
| 52.57
|
CC(CC1CN(C1)S(C)(=O)=O)C#C
|
C#CC(C)CC1CN(S(C)(=O)=O)C1
| false
|
CCC(C)CC1CC(C(C)(C)C)C1
|
C1CNC1
| 201.291
| 52.5208
| 0.5372
| 2
| 0
| 28
| 37.38
|
CC(C(N)=N)=C(N)C1=CC(Cl)=CN1
|
CC(C(=N)N)=C(N)c1cc(Cl)c[nH]1
| false
|
CC1CCC(C(C)C(C)C(C)C)C1
|
c1cc[nH]c1
| 198.657
| 54.4982
| 1.29377
| 2
| 4
| 24
| 91.68
|
NC1C2NC(=S)N3C(=S)NCCC123
|
NC1C2NC(=S)N3C(=S)NCCC123
| true
|
CC1CCCC23C(C)C2CC(C)C13
|
S=C1NCCC23CC2NC(=S)N13
| 214.319
| 57.2848
| -1.097
| 3
| 3
| 23
| 53.32
|
CC1=C(N=C(O1)C=C)S(=O)(=O)C#C
|
C#CS(=O)(=O)c1nc(C=C)oc1C
| false
|
CCC1CC(C)C(C(C)(C)CC)C1
|
c1cocn1
| 197.215
| 47.3498
| 0.99042
| 4
| 0
| 20
| 60.17
|
O=C1OCC2CC2CC2=C1N=NS2
|
O=C1OCC2CC2Cc2snnc21
| false
|
CC1CCC2CC2CC2CCCC12
|
O=C1OCC2CC2Cc2snnc21
| 196.231
| 45.4925
| 0.8871
| 5
| 0
| 21
| 52.08
|
CNC1=C(N=C(C)S1)C(C)(C)NC
|
CNc1sc(C)nc1C(C)(C)NC
| false
|
CCC1CC(C)CC1C(C)(C)CC
|
c1cscn1
| 199.323
| 58.4834
| 1.94772
| 4
| 2
| 30
| 36.95
|
O=S1(=O)C2NC2CCCC1CC#C
|
C#CCC1CCCC2NC2S1(=O)=O
| false
|
CCCC1CCCC2CC2C1(C)C
|
O=S1(=O)CCCCC2NC21
| 199.275
| 50.7205
| 0.2749
| 3
| 1
| 26
| 56.08
|
O=C1COS(=O)(=O)C2NCCC2C1
|
O=C1COS(=O)(=O)C2NCCC2C1
| true
|
CC1CCC(C)(C)C2CCCC2C1
|
O=C1COS(=O)(=O)C2NCCC2C1
| 205.235
| 44.3935
| -0.7588
| 5
| 1
| 24
| 72.47
|
CNN=C1NC(CO)C(C)S1(=O)=O
|
CNN=C1NC(CO)C(C)S1(=O)=O
| true
|
CCCC1CC(CC)C(C)C1(C)C
|
N=C1NCCS1(=O)=O
| 207.255
| 48.886
| -1.7558
| 5
| 3
| 26
| 90.79
|
CC12NC1C=NNS(=O)(=O)C2CN
|
CC12NC1C=NNS(=O)(=O)C2CN
| true
|
CCC1C(C)(C)CCCC2CC21C
|
O=S1(=O)CC2NC2C=NN1
| 204.255
| 48.7186
| -2.037
| 5
| 3
| 25
| 106.49
|
COC1=NC2(COS2(=O)=O)C(=N)N1
|
COC1=NC2(COS2(=O)=O)C(=N)N1
| true
|
CCC1CC(C)C2(CCC2(C)C)C1
|
N=C1NC=NC12COS2(=O)=O
| 205.195
| 42.9092
| -1.37443
| 6
| 2
| 20
| 100.84
|
CN1N=CC2CC3=C(C12)C(N)=CS3
|
CN1N=CC2Cc3scc(N)c3C21
| false
|
CC1CCC2CC3CCC(C)C3C12
|
C1=NNC2c3ccsc3CC12
| 193.275
| 54.9214
| 1.4749
| 4
| 1
| 24
| 41.62
|
CC(N)(C1CC1N)C1=NNC=C1Cl
|
CC(N)(c1n[nH]cc1Cl)C1CC1N
| false
|
CC1CCCC1C(C)(C)C1CC1C
|
c1cc(CC2CC2)n[nH]1
| 200.673
| 51.2195
| 0.5842
| 3
| 3
| 26
| 80.72
|
CN1NC(C=O)C(C)=CN(O)C1=S
|
CC1=CN(O)C(=S)N(C)NC1C=O
| false
|
CCC1CC(C)C(C)C(C)CC1C
|
S=C1NC=CCNN1
| 201.251
| 50.7312
| -0.1162
| 4
| 2
| 24
| 55.81
|
CCC1NC(=S)N(CC=O)C11CC1
|
CCC1NC(=S)N(CC=O)C12CC2
| false
|
CCCC1C(C)CC(CC)C12CC2
|
S=C1NCC2(CC2)N1
| 198.291
| 54.5477
| 0.6866
| 2
| 1
| 27
| 32.34
|
CC=C(CCS(N)(=O)=O)OCC=C
|
C=CCOC(=CC)CCS(N)(=O)=O
| false
|
CCCCC(CC)CCC(C)(C)C
| 205.279
| 52.4972
| 0.7714
| 3
| 1
| 28
| 69.39
|
|
CC1=CN(C=C1Cl)C1=CCCC1O
|
Cc1cn(C2=CCCC2O)cc1Cl
| false
|
CC1CC(C2CCCC2C)CC1C
|
C1=C(n2cccc2)CCC1
| 197.665
| 53.6928
| 2.44552
| 2
| 1
| 25
| 25.16
|
CNC(=S)N1C(CN=C1C#C)C=O
|
C#CC1=NCC(C=O)N1C(=S)NC
| false
|
CCC(C)C1C(CC)CCC1CC
|
C1=NCCN1
| 195.247
| 54.4837
| -0.5945
| 3
| 1
| 22
| 44.7
|
O=CNC(C#N)C1=NSC=C1C#N
|
N#Cc1csnc1C(C#N)NC=O
| false
|
CCCC(CC)C1CCCC1CC
|
c1cnsc1
| 192.203
| 44.3827
| 0.32546
| 5
| 1
| 17
| 89.57
|
CCC1=C(O)N(SC1=O)C1COC1
|
CCc1c(O)n(C2COC2)sc1=O
| false
|
CCC1C(C)CC(C2CCC2)C1C
|
O=c1ccn(C2COC2)s1
| 201.247
| 49.4778
| 0.7491
| 5
| 1
| 24
| 51.46
|
CCC1NC2=C(C=C1)C(OC)=NS2
|
CCC1C=Cc2c(OC)nsc2N1
| false
|
CCC1CCC2C(CC)CCC2C1
|
C1=Cc2cnsc2NC1
| 196.275
| 55.4017
| 2.369
| 4
| 1
| 25
| 34.15
|
NC(CC1CO1)C1=CSC(=N1)C#C
|
C#Cc1nc(C(N)CC2CO2)cs1
| false
|
CCC1CCC(C(C)CC2CC2)C1
|
c1nc(CCC2CO2)cs1
| 194.259
| 51.3344
| 0.9131
| 4
| 1
| 23
| 51.44
|
CCC(=C)C1=NCS(=O)(=O)NN1C
|
C=C(CC)C1=NCS(=O)(=O)NN1C
| false
|
CCC(C)C1CCC(C)(C)CC1C
|
O=S1(=O)CN=CNN1
| 203.267
| 51.5515
| 0.0884
| 4
| 1
| 26
| 61.77
|
CS(=O)(=O)C1COCC(C1)C(N)=O
|
CS(=O)(=O)C1COCC(C(N)=O)C1
| false
|
CC(C)C1CCCC(C(C)(C)C)C1
|
C1CCOCC1
| 207.251
| 46.7522
| -1.0786
| 4
| 1
| 26
| 86.46
|
C1NC2=C3N(OC4=CSC=C34)C=C12
|
c1scc2c1on1cc3c(c21)NC3
| false
|
C1CC2CC3CC4CCC4C3C2C1
|
c1scc2c1on1cc3c(c21)NC3
| 190.227
| 52.3727
| 2.6725
| 4
| 1
| 19
| 29.58
|
CCC1=C2SN=C(C3CN3)C2=NS1
|
CCc1snc2c(C3CN3)nsc12
| false
|
CCC1CCC2C1CCC2C1CC1
|
c1snc2c(C3CN3)nsc12
| 211.315
| 55.4137
| 1.9595
| 5
| 1
| 22
| 47.72
|
COC(CC=O)S(=O)(=O)C(C)C#C
|
C#CC(C)S(=O)(=O)C(CC=O)OC
| false
|
CCCC(CC)C(C)(C)C(C)CC
| 204.247
| 48.6928
| -0.0156
| 4
| 0
| 25
| 60.44
|
|
CC(CNN=C1SN(O)C=C1)C#C
|
C#CC(C)CNN=c1ccn(O)s1
| false
|
CCC(C)CCCC1CCC(C)C1
|
N=c1cc[nH]s1
| 197.263
| 51.0562
| 0.4615
| 5
| 2
| 24
| 49.55
|
CC=CC1=CC(=O)NS(=O)(=O)CC1
|
CC=CC1=CC(=O)NS(=O)(=O)CC1
| true
|
CCCC1CCC(C)(C)CC(C)C1
|
O=C1C=CCCS(=O)(=O)N1
| 201.247
| 49.4435
| 0.3386
| 3
| 1
| 24
| 63.24
|
NCC(NC=O)C1=CC(C=C)=NS1
|
C=Cc1cc(C(CN)NC=O)sn1
| false
|
CCCC(CC)C1CCC(CC)C1
|
c1cnsc1
| 197.263
| 53.2001
| 0.5319
| 4
| 2
| 24
| 68.01
|
CC(C#C)C1=C(Cl)C(=NN)N(O)O1
|
C#CC(C)c1on(O)c(=NN)c1Cl
| false
|
CCC(C)C1CC(C)C(CC)C1C
|
N=c1cco[nH]1
| 201.613
| 45.8909
| 0.4829
| 5
| 2
| 21
| 76.68
|
OC1CCC(C1=C)C1=C(O)C=NS1
|
C=C1C(O)CCC1c1sncc1O
| false
|
CC1CCC(C2CCCC2C)C1C
|
C=C1CCCC1c1ccns1
| 197.259
| 50.9006
| 1.6432
| 4
| 2
| 24
| 53.35
|
ClC1=C(SC=C1C=C)C1=CSN=N1
|
C=Cc1csc(-c2csnn2)c1Cl
| false
|
CCC1CCC(C2CCCC2)C1C
|
c1csc(-c2csnn2)c1
| 228.729
| 58.323
| 3.563
| 4
| 0
| 18
| 25.78
|
NC1C2CC2C2C3ONS(=O)(=O)C123
|
NC1C2CC2C2C3ONS(=O)(=O)C132
| false
|
CC1C2CC2C2C3CCC(C)(C)C132
|
O=S1(=O)NOC2C3C4CC4CC231
| 202.235
| 42.7219
| -1.4348
| 4
| 2
| 23
| 81.42
|
NNS(=O)(=O)C1CCC(=C)CCN1
|
C=C1CCNC(S(=O)(=O)NN)CC1
| false
|
CCC(C)(C)C1CCCC(C)CC1
|
C=C1CCCNCC1
| 205.283
| 51.0246
| -0.5647
| 4
| 3
| 28
| 84.22
|
C=CC(=C)N(N=C)C(=S)N1CCC1
|
C=CC(=C)N(N=C)C(=S)N1CCC1
| true
|
CCC(C)C(CC)C(C)C1CCC1
|
C1CNC1
| 195.291
| 59.513
| 1.5943
| 2
| 0
| 26
| 18.84
|
CON1C=NC2CC2C2CN2C1=S
|
CON1C=NC2CC2C2CN2C1=S
| true
|
CCC1CCC2CC2C2CC2C1C
|
S=C1NC=NC2CC2C2CN12
| 197.263
| 52.327
| 0.2493
| 3
| 0
| 24
| 27.84
|
CC(=O)C1=CSC(O1)=NN=CC=C
|
C=CC=NN=c1oc(C(C)=O)cs1
| false
|
CCCCCC1CCC(C(C)C)C1
|
N=c1occs1
| 196.231
| 50.8415
| 1.6162
| 5
| 0
| 21
| 54.93
|
CC(O)C1=C(CNN=C)NC=C1Cl
|
C=NNCc1[nH]cc(Cl)c1C(C)O
| false
|
CCCCC1CCC(C)C1C(C)C
|
c1cc[nH]c1
| 201.657
| 52.8252
| 1.4266
| 3
| 3
| 25
| 60.41
|
CC(C)N1CC2=C(OC1=O)SC=N2
|
CC(C)N1Cc2ncsc2OC1=O
| false
|
CC(C)C1CC2CCCC2CC1C
|
O=C1NCc2ncsc2O1
| 198.247
| 48.817
| 1.8659
| 4
| 0
| 23
| 42.43
|
CC1COC(=C)C11CN(O)S1(=O)=O
|
C=C1OCC(C)C12CN(O)S2(=O)=O
| false
|
CC1CC2(C(C)CCC2C)C1(C)C
|
C=C1OCCC12CNS2(=O)=O
| 205.235
| 44.3993
| -0.0602
| 4
| 1
| 24
| 66.84
|
CC1=C2NCCOC(=N)NC(S2)=C1
|
Cc1cc2sc1NCCOC(=N)N2
| false
|
CC1CCCCC2CC(C1)CC2C
|
N=C1Nc2ccc(s2)NCCO1
| 197.263
| 54.8471
| 1.84529
| 4
| 3
| 24
| 57.14
|
O=CCN(CC1=CSNC1=O)C=O
|
O=CCN(C=O)Cc1cs[nH]c1=O
| false
|
CCCC(CC)CC1CCCC1C
|
O=c1ccs[nH]1
| 200.219
| 47.4777
| -0.4063
| 4
| 1
| 21
| 70.24
|
CC(=N)N=C(C=C)N(C=O)C(N)=S
|
C=CC(=NC(C)=N)N(C=O)C(N)=S
| false
|
CCC(CC(C)C)C(CC)C(C)C
| 198.251
| 55.7211
| 0.27007
| 3
| 2
| 23
| 82.54
|
|
COC1=C(C)S(=O)(=O)C=C1C(C)=C
|
C=C(C)C1=CS(=O)(=O)C(C)=C1OC
| false
|
CCC1C(C(C)C)CC(C)(C)C1C
|
O=S1(=O)C=CC=C1
| 200.259
| 51.5258
| 1.7527
| 3
| 0
| 25
| 43.37
|
NC(=S)NC1C(O)C(=C)OC1C#N
|
C=C1OC(C#N)C(NC(N)=S)C1O
| false
|
CCC1CC(C)C(C)C1CC(C)C
|
C=C1CCCO1
| 199.235
| 49.3419
| -1.01482
| 4
| 3
| 22
| 91.3
|
CC12NC3C(OS1(=O)=O)C=CC23O
|
CC12NC3C(C=CC31O)OS2(=O)=O
| false
|
CC1(C)CC2CCC3(C)C2CC13C
|
O=S1(=O)OC2C=CC3C2NC31
| 203.219
| 43.2113
| -1.2961
| 5
| 2
| 22
| 75.63
|
OC1C(C=C)C1N1CC(=C)NC1=S
|
C=CC1C(O)C1N1CC(=C)NC1=S
| false
|
CCC1C(C)C1C1CC(C)CC1C
|
C=C1CN(C2CC2)C(=S)N1
| 196.275
| 55.0615
| 0.2355
| 2
| 2
| 25
| 35.5
|
CCC(C=C)=NN1C=C(N)SC1=O
|
C=CC(CC)=Nn1cc(N)sc1=O
| false
|
CCC(CC)CC1CC(C)CC1C
|
O=c1[nH]ccs1
| 197.263
| 56.3124
| 1.2921
| 5
| 1
| 24
| 60.38
|
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