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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)C2C3C4C5C=C(C2CN35)C14
|
O=S1(=O)C2C3=CC4C2C2C1C3CN42
| false
|
CC1(C)C2C3CC4C5CC3C1C5C42
|
O=S1(=O)C2C3=CC4C2C2C1C3CN42
| 195.243
| 45.8408
| -0.5956
| 3
| 0
| 22
| 37.38
|
COC=C1C2CN2C2=NC(=O)SN12
|
COC=C1C2CN2c2nc(=O)sn21
| false
|
CCCC1C2CC(C)CC2C2CC12
|
C=C1C2CN2c2nc(=O)sn21
| 197.219
| 48.79
| -0.0482
| 6
| 0
| 20
| 47.13
|
CC1CN2C3=CSC=C3C=CC2=N1
|
CC1CN2C(=N1)C=Cc1cscc12
| false
|
CC1CC2CCC3CCCC3C2C1
|
C1=Cc2cscc2N2CCN=C12
| 190.271
| 57.596
| 2.3819
| 3
| 0
| 23
| 15.6
|
O=CNC1C2CCN3C(=S)NCC123
|
O=CNC1C2CCN3C(=S)NCC213
| false
|
CCCC1C2CCC3C(C)CCC312
|
S=C1NCC23CC2CCN13
| 197.263
| 51.1324
| -0.9366
| 2
| 2
| 24
| 44.37
|
NC1C2OC(=C)C1(O)C2NC(N)=S
|
C=C1OC2C(N)C1(O)C2NC(N)=S
| false
|
CC(C)CC1C2CC(C)C1(C)C2C
|
C=C1OC2CC1C2
| 201.251
| 50.6473
| -1.8273
| 4
| 4
| 24
| 93.53
|
CN1C(=O)S(=O)(=O)C2=C(N)NC=C12
|
CN1C(=O)S(=O)(=O)c2c1c[nH]c2N
| false
|
CC1CCC2C(C)C(C)C(C)(C)C12
|
O=C1Nc2c[nH]cc2S1(=O)=O
| 201.207
| 46.1899
| -0.0596
| 4
| 2
| 20
| 96.26
|
CC#CCC(C(N)CO)S(N)(=O)=O
|
CC#CCC(C(N)CO)S(N)(=O)=O
| true
|
CCCCC(C(C)CC)C(C)(C)C
| 206.267
| 50.0234
| -1.6235
| 4
| 3
| 27
| 106.41
|
|
CCC12CC(CC1=C)OS(=O)(=O)O2
|
C=C1CC2CC1(CC)OS(=O)(=O)O2
| false
|
CCC12CC(CC1C)CC(C)(C)C2
|
C=C1CC2CC1OS(=O)(=O)O2
| 204.247
| 46.2738
| 1.1454
| 4
| 0
| 25
| 52.6
|
CC1(CO)CC(=O)CS(=O)(=O)NN1
|
CC1(CO)CC(=O)CS(=O)(=O)NN1
| true
|
CCC1(C)CCC(C)(C)CC(C)C1
|
O=C1CCNNS(=O)(=O)C1
| 208.239
| 45.173
| -1.8658
| 5
| 3
| 25
| 95.5
|
NC1C2C3CC11C=NNC(=S)N1C23
|
NC1C2C3CC14C=NNC(=S)N4C32
| false
|
CC1CCCC23CC4C(C4C12)C3C
|
S=C1NN=CC23CC4C(C2)C4N13
| 194.263
| 52.1561
| -0.7397
| 3
| 2
| 23
| 53.65
|
C1C=COC2CN=C3SN=CN3C12
|
C1=COC2CN=C3SN=CN3C2C1
| false
|
C1CCC2C(C1)CCC1CCCC12
|
C1=COC2CN=C3SN=CN3C2C1
| 195.247
| 52.642
| 1.0193
| 5
| 0
| 22
| 37.19
|
CN1C=C(Cl)C(=CC1=N)C(=O)NN
|
Cn1cc(Cl)c(C(=O)NN)cc1=N
| false
|
CCC(C)C1CC(C)C(C)CC1C
|
N=c1cccc[nH]1
| 200.629
| 47.9313
| -0.23853
| 4
| 3
| 22
| 83.9
|
CC1=CC2=NSC(=N)N2C1=CCO
|
Cc1cc2nsc(=N)n2c1=CCO
| false
|
CCCC1C(C)CC2CCC(C)C21
|
C=c1ccc2nsc(=N)n12
| 195.247
| 50.4295
| -0.32461
| 5
| 2
| 22
| 61.38
|
CCC(C)CC(C#C)S(=O)(=O)C#C
|
C#CC(CC(C)CC)S(=O)(=O)C#C
| false
|
CCC(C)CC(CC)C(C)(C)CC
| 198.287
| 54.4458
| 1.4299
| 2
| 0
| 27
| 34.14
|
|
CC1=CSC(C=CC=O)=C1C(N)=N
|
Cc1csc(C=CC=O)c1C(=N)N
| false
|
CCCCC1CCC(C)C1C(C)C
|
c1ccsc1
| 194.259
| 55.1701
| 1.55269
| 3
| 2
| 23
| 66.94
|
OC1CC1CC(C#C)C1=CN=NS1
|
C#CC(CC1CC1O)c1cnns1
| false
|
CCC(CC1CC1C)C1CCCC1
|
c1nnsc1CCC1CC1
| 194.259
| 50.2138
| 1.0258
| 4
| 1
| 23
| 46.01
|
CC1CN=CN=C2SC=C(C#N)N12
|
CC1CN=CN=C2SC=C(C#N)N21
| false
|
CCC1CCC2CCCCC(C)C12
|
C1=CN2CCN=CN=C2S1
| 192.247
| 53.382
| 1.18658
| 5
| 0
| 21
| 51.75
|
NCC1CC2=C(SN=N2)C(=C)C1O
|
C=C1c2snnc2CC(CN)C1O
| false
|
CCC1CC2CCCC2C(C)C1C
|
C=C1CCCc2nnsc21
| 197.263
| 51.1982
| 0.0432
| 5
| 2
| 24
| 72.03
|
O=S1(=O)C2C=COC22COC1OC2
|
O=S1(=O)C2OCC3(CO2)OC=CC31
| false
|
CC1(C)C2CCC3(CCCC31)CC2
|
O=S1(=O)C2OCC3(CO2)OC=CC31
| 204.203
| 41.3558
| -0.6035
| 5
| 0
| 21
| 61.83
|
CC1=C(CCO)C2=C(COC2=C)S1
|
C=C1OCc2sc(C)c(CCO)c21
| false
|
CCCC1C(C)CC2CCC(C)C21
|
C=C1OCc2sccc21
| 196.271
| 53.6688
| 2.09222
| 3
| 1
| 25
| 29.46
|
CN(C)N(C(N)=S)C1=C(C)NC=C1
|
Cc1[nH]ccc1N(C(N)=S)N(C)C
| false
|
CC(C)C(C(C)C)C1CCCC1C
|
c1cc[nH]c1
| 198.295
| 58.4811
| 0.84972
| 2
| 2
| 27
| 48.29
|
NC(=N)C=COC1=C(N=CS1)C#C
|
C#Cc1ncsc1OC=CC(=N)N
| false
|
CCC1CCCC1CCCC(C)C
|
c1cscn1
| 193.231
| 51.7311
| 0.95287
| 4
| 2
| 20
| 71.99
|
OCC1=CN(C=N1)C1=CC(O)=CS1
|
OCc1cn(-c2cc(O)cs2)cn1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
c1csc(-n2ccnc2)c1
| 196.231
| 49.0286
| 1.1317
| 5
| 2
| 21
| 58.28
|
CNC(=O)C=C1CN=CNS1(=O)=O
|
CNC(=O)C=C1CN=CNS1(=O)=O
| true
|
CCC(C)CC1CCCCC1(C)C
|
C=C1CN=CNS1(=O)=O
| 203.223
| 47.5642
| -1.4224
| 4
| 2
| 22
| 87.63
|
CC12CC(OC1)C2(C)S(=O)(=O)C=C
|
C=CS(=O)(=O)C1(C)C2CC1(C)CO2
| false
|
CCC(C)(C)C1(C)C2CCC1(C)C2
|
C1OC2CC1C2
| 202.275
| 49.9858
| 1.1122
| 3
| 0
| 27
| 43.37
|
OC1CC2=C(SC3=C2CC=C3)C1=O
|
O=C1c2sc3c(c2CC1O)CC=C3
| false
|
CC1CC2C3CCCC3CC2C1C
|
O=C1CCc2c1sc1c2CC=C1
| 192.239
| 51.0983
| 1.4171
| 3
| 1
| 21
| 37.3
|
CCNC(C)C=CNC(=S)N1CC1
|
CCNC(C)C=CNC(=S)N1CC1
| true
|
CCCC(C)CCCC(C)C1CC1
|
C1CN1
| 199.323
| 59.5854
| 0.6882
| 2
| 2
| 30
| 27.07
|
CC(CC(C)(C)C=O)OS(N)(=O)=O
|
CC(CC(C)(C)C=O)OS(N)(=O)=O
| true
|
CCC(C)(C)CC(C)CC(C)(C)C
| 209.267
| 48.1162
| 0.2102
| 4
| 1
| 28
| 86.46
|
|
CC(C)NC1=CC=C(S1)C1CN1C
|
CC(C)Nc1ccc(C2CN2C)s1
| false
|
CC(C)CC1CCC(C2CC2C)C1
|
c1csc(C2CN2)c1
| 196.319
| 58.4487
| 2.5549
| 3
| 1
| 29
| 15.04
|
CC=C(C1(C)CC1)S(=O)(=O)NN=C
|
C=NNS(=O)(=O)C(=CC)C1(C)CC1
| false
|
CCCC(C)(C)C(CC)C1(C)CC1
|
C1CC1
| 202.279
| 52.7025
| 1.2253
| 3
| 1
| 27
| 58.53
|
CC(=O)N(C=N)N1SC(=O)C=C1C
|
CC(=O)N(C=N)n1sc(=O)cc1C
| false
|
CCC(C(C)C)C1CC(C)CC1C
|
O=c1cc[nH]s1
| 199.235
| 50.9977
| 0.30979
| 5
| 1
| 22
| 66.16
|
CC1=CC2=C(S1)C(=C)C(OC=C)=C2
|
C=COC1=Cc2cc(C)sc2C1=C
| false
|
CCCC1CC2CC(C)CC2C1C
|
C=C1C=Cc2ccsc21
| 190.267
| 57.349
| 3.58432
| 2
| 0
| 23
| 9.23
|
CCN1C2C(O)C2C2(CC2)NC1=S
|
CCN1C(=S)NC2(CC2)C2C(O)C21
| false
|
CCC1C(C)CC2(CC2)C2C(C)C12
|
S=C1NC2CC2C2(CC2)N1
| 198.291
| 53.3635
| 0.0883
| 2
| 2
| 27
| 35.5
|
CC(C1(C)C(O)C1(C)N)S(N)(=O)=O
|
CC(C1(C)C(O)C1(C)N)S(N)(=O)=O
| true
|
CC(C(C)(C)C)C1(C)C(C)C1(C)C
|
C1CC1
| 208.283
| 49.2754
| -1.2384
| 4
| 3
| 29
| 106.41
|
NCC1NCC2=C1NC(S2)=NC=O
|
NCC1NCc2sc(=NC=O)[nH]c21
| false
|
CCCC1CC2CCC(CC)C2C1
|
N=c1[nH]c2c(s1)CNC2
| 198.251
| 48.9318
| -0.7637
| 4
| 3
| 23
| 83.27
|
CC1CCC(C)(C1C)C1=NN=CS1
|
CC1CCC(C)(c2nncs2)C1C
| false
|
CC1CCC(C)(C2CCCC2)C1C
|
c1nnc(C2CCCC2)s1
| 196.319
| 54.823
| 2.8618
| 3
| 0
| 29
| 25.78
|
CNC1=C2N=C(C)SN2C(C=C)=C1
|
C=Cc1cc(NC)c2nc(C)sn12
| false
|
CCC1CC(CC)C2CC(C)CC12
|
c1cc2ncsn2c1
| 193.275
| 57.4437
| 2.38892
| 4
| 1
| 24
| 29.33
|
C=NN=C1OC=C(O1)C1=CSN=C1
|
C=NN=c1occ(-c2cnsc2)o1
| false
|
CCCC1CCC(C2CCCC2)C1
|
N=c1occ(-c2cnsc2)o1
| 195.203
| 47.194
| 1.5124
| 6
| 0
| 18
| 63.89
|
NCC1CC2=C(OC=CO1)SC=C2
|
NCC1Cc2ccsc2OC=CO1
| false
|
CCC1CCCCC2CCCC2C1
|
C1=COc2sccc2CCO1
| 197.259
| 51.7184
| 1.4981
| 4
| 1
| 24
| 44.48
|
NCC=CC1=NC(C=CC#C)=NS1
|
C#CC=Cc1nsc(C=CCN)n1
| false
|
CCCCC1CCC(CCCC)C1
|
c1ncsn1
| 191.259
| 55.8644
| 1.1564
| 4
| 1
| 22
| 51.8
|
C=C1CN=NC2=C1NOS(=O)(=O)C2
|
C=C1CN=NC2=C1NOS(=O)(=O)C2
| true
|
CC1CCCC2CC(C)(C)CCC12
|
C=C1CN=NC2=C1NOS(=O)(=O)C2
| 201.207
| 43.8965
| 0.0846
| 6
| 1
| 20
| 80.12
|
OCC=C1C2C=CCN2C(=S)N1O
|
OCC=C1C2C=CCN2C(=S)N1O
| true
|
CCCC1C(C)C(C)C2CCCC12
|
C=C1NC(=S)N2CC=CC12
| 198.247
| 51.0263
| 0.0927
| 3
| 2
| 23
| 46.94
|
CC1C2NCC2(CC1=O)S(C)(=O)=O
|
CC1C(=O)CC2(S(C)(=O)=O)CNC12
| false
|
CC1CC2(C(C)(C)C)CCC2C1C
|
O=C1CC2CNC2C1
| 203.263
| 48.1535
| -0.6495
| 4
| 1
| 26
| 63.24
|
CN(CC1C2OCS(=O)(=O)C12)C=O
|
CN(C=O)CC1C2OCS(=O)(=O)C12
| false
|
CCC(C)CC1C2CCC(C)(C)C21
|
O=S1(=O)COC2CC21
| 205.235
| 44.6318
| -1.1559
| 4
| 0
| 24
| 63.68
|
CN1C2C3NCCCC23OS1(=O)=O
|
CN1C2C3NCCCC32OS1(=O)=O
| false
|
CC1C2C3CCCCC32CC1(C)C
|
O=S1(=O)NC2C3NCCCC32O1
| 204.251
| 45.3115
| -0.9338
| 4
| 1
| 25
| 58.64
|
OC1(C#C)C2CN(C2)C2=C1C=NS2
|
C#CC1(O)c2cnsc2N2CC1C2
| false
|
CCC1(C)C2CC(C2)C2CCCC21
|
c1nsc2c1CC1CN2C1
| 192.243
| 50.5468
| 0.4137
| 4
| 1
| 21
| 36.36
|
CC12CN1C(=NO)S(=O)(=O)COC2
|
CC12COCS(=O)(=O)C(=NO)N1C2
| false
|
CCC1C2CC2(C)CCCC1(C)C
|
N=C1N2CC2COCS1(=O)=O
| 206.223
| 44.0713
| -0.7916
| 5
| 1
| 23
| 78.97
|
CNC(=S)NCC1CNC(=O)NC1
|
CNC(=S)NCC1CNC(=O)NC1
| true
|
CCC(C)CCC1CCC(C)CC1
|
O=C1NCCCN1
| 202.283
| 54.5518
| -0.9907
| 2
| 4
| 27
| 65.19
|
CN1CC(N)(C1=O)C1=C(O)SC=C1
|
CN1CC(N)(c2ccsc2O)C1=O
| false
|
CC1CC(C)(C2CCCC2C)C1C
|
O=C1NCC1c1ccsc1
| 198.247
| 49.4862
| 0.0797
| 4
| 2
| 23
| 66.56
|
CCCC1=CCN(OCO1)C(N)=S
|
CCCC1=CCN(C(N)=S)OCO1
| false
|
CCCC1CCCC(C(C)C)CC1
|
C1=COCONC1
| 202.279
| 53.5194
| 1.1353
| 3
| 1
| 27
| 47.72
|
C1CN2C=NC(C3=CN=NS3)=C2O1
|
c1nnsc1-c1ncn2c1OCC2
| false
|
C1CCC(C2CCC3CCCC32)C1
|
c1nnsc1-c1ncn2c1OCC2
| 194.219
| 46.625
| 0.794
| 6
| 0
| 19
| 52.83
|
CNS(=O)(=O)C12CN1CCC2(C)C
|
CNS(=O)(=O)C12CN1CCC2(C)C
| true
|
CCC(C)(C)C12CC1CCC2(C)C
|
C1CC2CN2C1
| 204.295
| 50.6815
| -0.0226
| 3
| 1
| 29
| 49.18
|
C=C1CNC(=O)NC2=CSN=C2C1
|
C=C1CNC(=O)Nc2csnc2C1
| false
|
CC1CCC(C)CC2CCCC2C1
|
C=C1CNC(=O)Nc2csnc2C1
| 195.247
| 51.9794
| 1.3769
| 3
| 2
| 22
| 54.02
|
CC1CNN2C(C(O)C2=O)S1(=O)=O
|
CC1CNN2C(=O)C(O)C2S1(=O)=O
| false
|
CC1C(C)C2C1CCC(C)C2(C)C
|
O=C1CC2N1NCCS2(=O)=O
| 206.223
| 43.0253
| -2.1629
| 5
| 2
| 23
| 86.71
|
CC1OS(=O)(=O)C2C(O)C(N)C12C
|
CC1OS(=O)(=O)C2C(O)C(N)C12C
| true
|
CC1C(C)C2(C)C(C)CC(C)(C)C12
|
O=S1(=O)OCC2CCC21
| 207.251
| 45.344
| -1.1884
| 5
| 2
| 26
| 89.62
|
CNC1=NC(=O)SN1C=NCC=C
|
C=CCN=Cn1sc(=O)nc1NC
| false
|
CCCCCC1CC(C)CC1CC
|
O=c1nc[nH]s1
| 198.251
| 54.8747
| 0.4089
| 6
| 1
| 23
| 59.28
|
CC(N=CN)C(C=O)C1=NSC=C1
|
CC(N=CN)C(C=O)c1ccsn1
| false
|
CCCC(C)C(CC)C1CCCC1
|
c1cnsc1
| 197.263
| 53.0604
| 0.8011
| 4
| 1
| 24
| 68.34
|
CON1C(=C)C(=C)C2(CC2)S1(=O)=O
|
C=C1C(=C)C2(CC2)S(=O)(=O)N1OC
| false
|
CCC1C(C)C(C)C2(CC2)C1(C)C
|
C=C1NS(=O)(=O)C2(CC2)C1=C
| 201.247
| 48.0128
| 0.7957
| 3
| 0
| 24
| 46.61
|
O=S1(=O)C(NN=CC1C#N)C1CO1
|
N#CC1C=NNC(C2CO2)S1(=O)=O
| false
|
CCC1CCCC(C2CC2)C1(C)C
|
O=S1(=O)CC=NNC1C1CO1
| 201.207
| 43.4765
| -1.39272
| 6
| 1
| 20
| 94.85
|
CC12CC1C(CC1=CSN=N1)C=C2
|
CC12C=CC(Cc3csnn3)C1C2
| false
|
CC12CCC(CC3CCCC3)C1C2
|
C1=CC2CC2C1Cc1csnn1
| 192.287
| 52.457
| 2.2928
| 3
| 0
| 25
| 25.78
|
CN(CC#C)C1=C(O)C(Cl)=C(C)N1
|
C#CCN(C)c1[nH]c(C)c(Cl)c1O
| false
|
CCCC(C)C1CC(C)C(C)C1C
|
c1cc[nH]c1
| 198.653
| 54.3075
| 1.75152
| 2
| 2
| 24
| 39.26
|
OC1C(O)S(=O)(=O)C1C(=O)CC#C
|
C#CCC(=O)C1C(O)C(O)S1(=O)=O
| false
|
CCCC(C)C1C(C)C(C)C1(C)C
|
O=S1(=O)CCC1
| 204.203
| 43.1784
| -1.9449
| 5
| 2
| 21
| 91.67
|
CC1=CC(=N)N(CS(O)(=O)=O)C=C1
|
Cc1ccn(CS(=O)(=O)O)c(=N)c1
| false
|
CC1CCC(CC(C)(C)C)C(C)C1
|
N=c1cccc[nH]1
| 202.235
| 46.5723
| 0.12129
| 4
| 2
| 23
| 83.15
|
O=C1OC=CC11C=CC2=NSN=C12
|
O=C1OC=CC12C=Cc1nsnc12
| false
|
CC1CCCC12CCC1CCCC12
|
O=C1OC=CC12C=Cc1nsnc12
| 192.199
| 45.853
| 0.8732
| 5
| 0
| 17
| 52.08
|
NC12C(O)C(NS1(=O)=O)C1CC21O
|
NC12C(O)C(NS1(=O)=O)C1CC12O
| false
|
CC1C2CC(C)(C)C1(C)C1(C)CC21
|
O=S1(=O)NC2CC1C1CC21
| 206.223
| 41.8255
| -2.9315
| 5
| 4
| 23
| 112.65
|
CC1(COC1)C(=O)NC(=S)N1CC1
|
CC1(C(=O)NC(=S)N2CC2)COC1
| false
|
CC(CC(C)C1(C)CCC1)C1CC1
|
O=C(NC(=S)N1CC1)C1COC1
| 200.263
| 51.2397
| -0.2604
| 3
| 1
| 25
| 41.34
|
CNCC1=CC=C(S1)C1(CN1)C=C
|
C=CC1(c2ccc(CNC)s2)CN1
| false
|
CCCC1CCC(C2(CC)CC2)C1
|
c1csc(C2CN2)c1
| 194.303
| 56.9604
| 1.452
| 3
| 2
| 27
| 33.97
|
ClC1=COC2=C1CC1=NOCC1=C2
|
Clc1coc2c1CC1=NOCC1=C2
| false
|
CC1CCC2CC3CCCC3CC12
|
C1=C2CON=C2Cc2ccoc21
| 195.605
| 48.786
| 2.2587
| 3
| 0
| 19
| 34.73
|
NC1CC(=C)C(N)C1C1=NN=CS1
|
C=C1CC(N)C(c2nncs2)C1N
| false
|
CC1CC(C)C(C2CCCC2)C1C
|
C=C1CCC(c2nncs2)C1
| 196.279
| 52.3578
| 0.2362
| 5
| 2
| 25
| 77.82
|
CN=C1N(C)SC=C1C(=C)C#CC
|
C=C(C#CC)c1csn(C)c1=NC
| false
|
CCCC(C)C1CCC(C)C1CC
|
N=c1ccs[nH]1
| 192.287
| 57.261
| 1.6536
| 3
| 0
| 25
| 17.29
|
CC=CCOS(=O)(=O)NC(C)CN
|
CC=CCOS(=O)(=O)NC(C)CN
| true
|
CCCCCC(C)(C)CC(C)CC
| 208.283
| 51.3379
| -0.2393
| 4
| 2
| 29
| 81.42
|
|
C=C1CCNC1CC1=CSC(=O)S1
|
C=C1CCNC1Cc1csc(=O)s1
| false
|
CC1CCC(CC2CCCC2C)C1
|
C=C1CCNC1Cc1csc(=O)s1
| 213.327
| 57.7177
| 1.6304
| 4
| 1
| 24
| 29.1
|
N#CC1=COCC=C1C1=NC=CS1
|
N#CC1=COCC=C1c1nccs1
| false
|
CCC1CCCCC1C1CCCC1
|
C1=CC(c2nccs2)=CCO1
| 190.227
| 49.739
| 1.96418
| 4
| 0
| 19
| 45.91
|
NC(C#C)=C(C=O)C1=NC(=N)SN1
|
C#CC(N)=C(C=O)c1nc(=N)s[nH]1
| false
|
CCC(C)C(CC)C1CCC(C)C1
|
N=c1nc[nH]s1
| 194.219
| 48.3238
| -0.54743
| 5
| 3
| 19
| 95.62
|
CS(=O)(=O)NOC(CN)C1(N)CC1
|
CS(=O)(=O)NOC(CN)C1(N)CC1
| true
|
CCC(CCC(C)(C)C)C1(C)CC1
|
C1CC1
| 209.271
| 48.0593
| -1.7142
| 5
| 3
| 28
| 107.44
|
CCC=NN1C(=S)NCC=CC1=O
|
CCC=NN1C(=O)C=CCNC1=S
| false
|
CCCCC1C(C)CCCCC1C
|
O=C1C=CCNC(=S)N1
| 197.263
| 55.3697
| 0.6551
| 3
| 1
| 24
| 44.7
|
NC(=S)NC(C=C)=CC(C#N)C#N
|
C=CC(=CC(C#N)C#N)NC(N)=S
| false
|
CCC(CC)CC(CC)CC(C)C
| 192.247
| 52.9171
| 0.55286
| 3
| 2
| 21
| 85.63
|
|
CC12CCS(=O)(=O)C11OCC(C2)O1
|
CC12CCS(=O)(=O)C13OCC(C2)O3
| false
|
CC1(C)CCC2(C)CC3CCC12C3
|
O=S1(=O)CCC2CC3COC21O3
| 204.247
| 44.6838
| 0.2841
| 4
| 0
| 25
| 52.6
|
O=S1(=O)OCCN2CCC=CCC12
|
O=S1(=O)OCCN2CCC=CCC21
| false
|
CC1(C)CCCC2CCCCCC21
|
O=S1(=O)OCCN2CCC=CCC21
| 203.263
| 48.6068
| 0.3245
| 4
| 0
| 26
| 46.61
|
CN1CC(C)(C1)OC1=NC(=O)NS1
|
CN1CC(C)(Oc2nc(=O)[nH]s2)C1
| false
|
CC1CCC(CC2(C)CC(C)C2)C1
|
O=c1nc(OC2CNC2)s[nH]1
| 201.251
| 49.2647
| -0.0857
| 5
| 1
| 24
| 58.22
|
CC1CC(=N)NC(=S)NCC(C)=C1
|
CC1=CC(C)CC(=N)NC(=S)NC1
| false
|
CC1CCC(C)CC(C)CC(C)C1
|
N=C1CCC=CCNC(=S)N1
| 197.307
| 59.0011
| 1.41387
| 2
| 3
| 28
| 47.91
|
CC1C2C(O)C2CNS(=O)(=O)C1=O
|
CC1C(=O)S(=O)(=O)NCC2C(O)C12
| false
|
CC1C2CCC(C)(C)C(C)C(C)C12
|
O=C1CC2CC2CNS1(=O)=O
| 205.235
| 44.0803
| -1.311
| 4
| 2
| 24
| 83.47
|
O=CCC1CC(=O)N1C1=CC=NS1
|
O=CCC1CC(=O)N1c1ccns1
| false
|
CCCC1CC(C)C1C1CCCC1
|
O=C1CCN1c1ccns1
| 196.231
| 48.686
| 0.8374
| 4
| 0
| 21
| 50.27
|
CC12CN1C(=S)N1C(CC1C#N)C2
|
CC12CC3CC(C#N)N3C(=S)N1C2
| false
|
CCC1CC2CC3(C)CC3C(C)C12
|
S=C1N2CCC2CC2CN12
| 193.275
| 51.971
| 0.71578
| 2
| 0
| 24
| 30.04
|
C=CC1=CC2=C(OCCCOC2)S1
|
C=Cc1cc2c(s1)OCCCOC2
| false
|
CCC1CC2CCCCCCC2C1
|
c1cc2c(s1)OCCCOC2
| 196.271
| 54.178
| 2.6902
| 3
| 0
| 25
| 18.46
|
CC1NC1C(O)C#CS(=O)(=O)NN
|
CC1NC1C(O)C#CS(=O)(=O)NN
| true
|
CCC(C)(C)CCC(C)C1CC1C
|
C1CN1
| 205.239
| 46.4114
| -2.5384
| 5
| 4
| 24
| 114.36
|
O=S1(=O)CC=CC=C2C=CN=C2N1
|
O=S1(=O)CC=CC=C2C=CN=C2N1
| true
|
CC1(C)CCCCC2CCCC2C1
|
O=S1(=O)CC=CC=C2C=CN=C2N1
| 196.231
| 50.7205
| 0.3278
| 3
| 1
| 21
| 58.53
|
CCN(CC1(N)CCC1N)C(N)=S
|
CCN(CC1(N)CCC1N)C(N)=S
| true
|
CCC(CC1(C)CCC1C)C(C)C
|
C1CCC1
| 202.327
| 58.1602
| -0.6295
| 3
| 3
| 31
| 81.3
|
CC(=C)C(C)(C)N1SC(=NO)N=C1
|
C=C(C)C(C)(C)n1cnc(=NO)s1
| false
|
CCC1CCC(C(C)(C)C(C)C)C1
|
N=c1nc[nH]s1
| 199.279
| 51.5895
| 1.5457
| 5
| 1
| 26
| 50.41
|
CC(C#CC1CN1)C1=NC=C(O)S1
|
CC(C#CC1CN1)c1ncc(O)s1
| false
|
CC1CCC(C(C)CCC2CC2)C1
|
C(#CC1CN1)Cc1nccs1
| 194.259
| 51.7605
| 0.9274
| 4
| 2
| 23
| 55.06
|
C=CCC(=CNS(=O)(=O)C=O)C#C
|
C#CC(=CNS(=O)(=O)C=O)CC=C
| false
|
CCCC(CC)CCC(C)(C)CC
| 199.231
| 50.536
| 0.1892
| 3
| 1
| 22
| 63.24
|
|
COC1C(=CC2=C1SN=N2)C(C)N
|
COC1C(C(C)N)=Cc2nnsc21
| false
|
CCC1C(C(C)C)CC2CCCC21
|
C1=Cc2nnsc2C1
| 197.263
| 51.2854
| 0.9698
| 5
| 1
| 24
| 61.03
|
CC1=CC2OCS(=O)(=O)OC=C2O1
|
CC1=CC2OCS(=O)(=O)OC=C2O1
| true
|
CC1CC2CCC(C)(C)CCC2C1
|
O=S1(=O)COC2C=COC2=CO1
| 204.203
| 42.6698
| 0.4645
| 5
| 0
| 21
| 61.83
|
CC(N)(C1(CC1)OC=C)S(N)(=O)=O
|
C=COC1(C(C)(N)S(N)(=O)=O)CC1
| false
|
CCCC1(C(C)(C)C(C)(C)C)CC1
|
C1CC1
| 206.267
| 48.9466
| -0.3575
| 4
| 2
| 27
| 95.41
|
OC12CN(C1)C1=C2N=C(OC=O)S1
|
O=COc1nc2c(s1)N1CC2(O)C1
| false
|
CCCC1CC2C3CC(C)(C3)C2C1
|
c1nc2c(s1)N1CC2C1
| 198.203
| 44.9158
| -0.3005
| 6
| 1
| 19
| 62.66
|
CC(C)C1=CCC2OS(=O)(=O)C2C1
|
CC(C)C1=CCC2OS(=O)(=O)C2C1
| true
|
CC(C)C1CCC2CC(C)(C)C2C1
|
O=S1(=O)OC2CC=CCC21
| 202.275
| 49.7358
| 1.4598
| 3
| 0
| 27
| 43.37
|
CC(O)C=CC12CC(C1)S(=O)(=O)N2
|
CC(O)C=CC12CC(C1)S(=O)(=O)N2
| true
|
CC(C)CCC12CC(C1)C(C)(C)C2
|
O=S1(=O)NC2CC1C2
| 203.263
| 48.6293
| -0.2424
| 3
| 2
| 26
| 66.4
|
CNS(=O)(=O)N1C=NC2=C1C=CN2
|
CNS(=O)(=O)n1cnc2[nH]ccc21
| false
|
CCC(C)(C)C1CCC2CCCC21
|
c1nc2[nH]ccc2[nH]1
| 200.223
| 47.4612
| -0.3233
| 4
| 2
| 21
| 79.78
|
CNC1C(N)C2NC(=S)NCC12O
|
CNC1C(N)C2NC(=S)NCC12O
| true
|
CCC1C(C)C2CC(C)CCC12C
|
S=C1NCC2CCC2N1
| 202.283
| 53.2973
| -2.5073
| 4
| 5
| 27
| 82.34
|
CS(=O)(=O)C1C=CC2=CCC(=O)N12
|
CS(=O)(=O)C1C=CC2=CCC(=O)N21
| false
|
CC1CCC2CCC(C(C)(C)C)C12
|
O=C1CC=C2C=CCN12
| 199.231
| 47.3178
| 0.0431
| 3
| 0
| 22
| 54.45
|
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