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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCOC(C)=C1COC2=CSN=C12
|
CCOC(C)=C1COc2csnc21
| false
|
CCCC(C)C1CCC2CCCC21
|
C=C1COc2csnc21
| 197.259
| 51.829
| 2.303
| 4
| 0
| 24
| 31.35
|
CNC1=C(SC=C1CCO)C(N)=N
|
CNc1c(CCO)csc1C(=N)N
| false
|
CCCC1CCC(C(C)C)C1CC
|
c1ccsc1
| 199.279
| 55.6716
| 0.60867
| 4
| 4
| 26
| 82.13
|
CC(CC1=C(O)C=CS1)=CC(N)=N
|
CC(=CC(=N)N)Cc1sccc1O
| false
|
CC(C)CC(C)CC1CCCC1C
|
c1ccsc1
| 196.275
| 55.3589
| 1.87847
| 3
| 3
| 25
| 70.1
|
C=COC1CCNC(=O)CS1(=O)=O
|
C=COC1CCNC(=O)CS1(=O)=O
| true
|
CCCC1CCCC(C)CC1(C)C
|
O=C1CS(=O)(=O)CCCN1
| 205.235
| 46.4835
| -0.5927
| 4
| 1
| 24
| 72.47
|
O=S1(=O)C=CC2(CNC2)OC2CC12
|
O=S1(=O)C=CC2(CNC2)OC2CC21
| false
|
CC1(C)CCC2(CCC2)CC2CC21
|
O=S1(=O)C=CC2(CNC2)OC2CC21
| 201.247
| 46.9385
| -0.572
| 4
| 1
| 24
| 55.4
|
CN1C(=S)NCC=C1C=CCCN
|
CN1C(=S)NCC=C1C=CCCN
| true
|
CCCCCC1CCCC(C)C1C
|
S=C1NC=CCN1
| 197.307
| 59.2581
| 0.5952
| 2
| 2
| 28
| 41.29
|
CC1=C(C)NC(=S)NNC(C1)C#C
|
C#CC1CC(C)=C(C)NC(=S)NN1
| false
|
CCC1CCC(C)CC(C)C(C)C1
|
S=C1NC=CCCNN1
| 195.291
| 57.6171
| 0.6545
| 2
| 3
| 26
| 36.09
|
C=CNC(=S)NC(CC#C)=CC#N
|
C#CCC(=CC#N)NC(=S)NC=C
| false
|
CCCC(C)CC(CCC)CCC
| 191.259
| 56.2124
| 1.02478
| 2
| 2
| 22
| 47.85
|
|
CC12CCC3C(NC13)C2S(C)(=O)=O
|
CC12CCC3C(NC31)C2S(C)(=O)=O
| false
|
CC(C)(C)C1C2CC3C2CCC31C
|
C1CC2C3CC1C2N3
| 201.291
| 50.1745
| 0.1699
| 3
| 1
| 28
| 46.17
|
CC1CN2C3C1C2(C)C1=C3C=NS1
|
CC1CN2C3c4cnsc4C2(C)C13
| false
|
CC1CC2C3C4CCCC4C2(C)C13
|
c1nsc2c1C1C3CCN1C23
| 192.287
| 51.567
| 1.9945
| 3
| 0
| 25
| 16.13
|
CN(C)C(=O)OC1=C(O)C(Cl)=CN1
|
CN(C)C(=O)Oc1[nH]cc(Cl)c1O
| false
|
CC(C)C(C)CC1CCC(C)C1C
|
c1cc[nH]c1
| 204.613
| 47.1785
| 1.4341
| 3
| 2
| 22
| 65.56
|
CC1=NCC(N)C2N1C(=S)NC2=C
|
C=C1NC(=S)N2C(C)=NCC(N)C12
| false
|
CC1CCC(C)C2C(C)CC(C)C12
|
C=C1NC(=S)N2C=NCCC12
| 196.279
| 56.4521
| -0.1819
| 3
| 2
| 25
| 53.65
|
COC(=C)C1=C(Cl)C(SN1)=NN=C
|
C=NN=c1s[nH]c(C(=C)OC)c1Cl
| false
|
CCCC1CCC(C(C)CC)C1C
|
N=c1cc[nH]s1
| 217.681
| 54.8347
| 1.863
| 4
| 1
| 21
| 49.74
|
ClC1=CNC(=C1)C#CC1NCC=C1
|
Clc1c[nH]c(C#CC2C=CCN2)c1
| false
|
CC1CCC(CCC2CCCC2)C1
|
C(#CC1C=CCN1)c1ccc[nH]1
| 192.649
| 53.6114
| 1.5476
| 1
| 2
| 22
| 27.82
|
CC1=C(O)C=C(S1)C1NC1C(O)=O
|
Cc1sc(C2NC2C(=O)O)cc1O
| false
|
CC(C)C1CC1C1CC(C)C(C)C1
|
c1csc(C2CN2)c1
| 199.231
| 48.0213
| 0.85962
| 4
| 3
| 22
| 79.47
|
CC1CC#CCNNC2=NSC1=C2
|
CC1CC#CCNNc2cc1sn2
| false
|
CC1CCCCCCC2CCC1C2
|
C1#CCNNc2cc(sn2)CC1
| 193.275
| 54.5474
| 1.5702
| 4
| 2
| 24
| 36.95
|
CC(C)C1=C2CC=CC2=C(S1)C=C
|
C=Cc1sc(C(C)C)c2c1C=CC2
| false
|
CCC1CC(C(C)C)C2CCCC12
|
C1=Cc2cscc2C1
| 190.311
| 61.237
| 4.0838
| 1
| 0
| 27
| 0
|
CCC1=CC=C(CC)C(CO)=C1Cl
|
CCc1ccc(CC)c(CO)c1Cl
| false
|
CCC1CCC(CC)C(CC)C1C
|
c1ccccc1
| 198.693
| 56.1308
| 2.9571
| 1
| 1
| 28
| 20.23
|
ClC1=C(C#N)N(CC(=C)C#C)N=C1
|
C#CC(=C)Cn1ncc(Cl)c1C#N
| false
|
CCC(C)CC1CCC(C)C1CC
|
c1cn[nH]c1
| 191.621
| 49.925
| 1.59758
| 3
| 0
| 19
| 41.61
|
CN1CC2CN(C2)CCONC1=S
|
CN1CC2CN(CCONC1=S)C2
| false
|
CC1CCCCC2CC(C2)CC1C
|
S=C1NCC2CN(CCON1)C2
| 201.295
| 54.2457
| -0.3303
| 3
| 1
| 28
| 27.74
|
CC1=C(Cl)C(CC#CC(O)=O)=NO1
|
Cc1onc(CC#CC(=O)O)c1Cl
| false
|
CC(C)CCCC1CCC(C)C1C
|
c1cnoc1
| 199.593
| 45.3658
| 1.26692
| 3
| 1
| 19
| 63.33
|
CCC1OC(C)S(=O)(=O)N(C)C1=O
|
CCC1OC(C)S(=O)(=O)N(C)C1=O
| true
|
CCC1CC(C)C(C)(C)C(C)C1C
|
O=C1COCS(=O)(=O)N1
| 207.251
| 46.3158
| -0.0706
| 4
| 0
| 26
| 63.68
|
CNC(=NC)C(C)(C=C)S(N)(=O)=O
|
C=CC(C)(C(=NC)NC)S(N)(=O)=O
| false
|
CCC(CC)C(C)(CC)C(C)(C)C
| 205.283
| 54.1279
| -0.5327
| 3
| 2
| 28
| 84.55
|
|
CC1OC1C1=C2SC=NN2C(=O)N1
|
CC1OC1c1[nH]c(=O)n2ncsc12
| false
|
CC1CC(C2CC2C)C2CCCC12
|
O=c1[nH]c(C2CO2)c2scnn12
| 197.219
| 46.9777
| 0.5439
| 5
| 1
| 20
| 62.69
|
CN=CC=C1NC(=O)S(=O)(=O)C1=O
|
CN=CC=C1NC(=O)S(=O)(=O)C1=O
| true
|
CCCCC1CC(C)C(C)(C)C1C
|
C=C1NC(=O)S(=O)(=O)C1=O
| 202.191
| 44.9575
| -0.7645
| 5
| 1
| 19
| 92.67
|
ClC1=C(CC2CC=CC2=C)ON=C1
|
C=C1C=CCC1Cc1oncc1Cl
| false
|
CC1CCCC1CC1CCCC1C
|
C=C1C=CCC1Cc1ccno1
| 195.649
| 51.604
| 3.0028
| 2
| 0
| 23
| 26.03
|
CS(=O)(=O)COCC(=C)C1CCO1
|
C=C(COCS(C)(=O)=O)C1CCO1
| false
|
CC(CCCC(C)(C)C)C1CCC1
|
C1COC1
| 206.263
| 49.1598
| 0.3502
| 4
| 0
| 27
| 52.6
|
CC1=NC(C#N)=C(S1)C(=C)C(O)=O
|
C=C(C(=O)O)c1sc(C)nc1C#N
| false
|
CCC1CC(C)CC1C(C)C(C)C
|
c1cscn1
| 194.215
| 48.2358
| 1.421
| 4
| 1
| 19
| 73.98
|
O=CCN1NC(=S)NCC1CC#C
|
C#CCC1CNC(=S)NN1CC=O
| false
|
CCCC1CCC(C)CC1CCC
|
S=C1NCCNN1
| 197.263
| 53.7444
| -0.7281
| 3
| 2
| 24
| 44.37
|
CN(CC(CO)CS(O)(=O)=O)C=N
|
CN(C=N)CC(CO)CS(=O)(=O)O
| false
|
CCC(C)CC(CC)CC(C)(C)C
| 210.255
| 48.4051
| -0.97843
| 4
| 3
| 27
| 101.69
|
|
CC(OC=O)C(C)OC1=NC=NS1
|
CC(OC=O)C(C)Oc1ncns1
| false
|
CCCC(C)C(C)CC1CCCC1
|
c1ncsn1
| 202.235
| 46.61
| 0.8669
| 6
| 0
| 23
| 61.31
|
COC(CN(C)CS(N)(=O)=O)=NO
|
COC(CN(C)CS(N)(=O)=O)=NO
| true
|
CCC(CC)CC(C)CC(C)(C)C
| 211.243
| 46.8347
| -1.4017
| 6
| 2
| 26
| 105.22
|
|
NC(=N)C1(O)C2CN2S(=O)(=O)C1O
|
N=C(N)C1(O)C2CN2S(=O)(=O)C1O
| false
|
CC(C)C1(C)C2CC2C(C)(C)C1C
|
O=S1(=O)CCC2CN21
| 207.211
| 42.2845
| -3.00053
| 5
| 4
| 22
| 127.48
|
CCC1C2CC2OS(=O)(=O)C1CO
|
CCC1C2CC2OS(=O)(=O)C1CO
| true
|
CCC1C2CC2CC(C)(C)C1CC
|
O=S1(=O)CCC2CC2O1
| 206.263
| 46.5546
| 0.122
| 4
| 1
| 27
| 63.6
|
CCC1COC2=C(C=CC2)S1(=O)=O
|
CCC1COC2=C(C=CC2)S1(=O)=O
| true
|
CCC1CCC2CCCC2C1(C)C
|
O=S1(=O)CCOC2=C1C=CC2
| 200.259
| 49.7338
| 1.3815
| 3
| 0
| 25
| 43.37
|
NCC1(N)C=NOS(=O)(=O)C2OC12
|
NCC1(N)C=NOS(=O)(=O)C2OC21
| false
|
CCC1(C)CCCC(C)(C)C2CC21
|
O=S1(=O)ON=CCC2OC21
| 207.211
| 43.1306
| -2.2867
| 7
| 2
| 22
| 120.3
|
CNS(=O)(=O)CC(C)=C(CO)C=O
|
CNS(=O)(=O)CC(C)=C(C=O)CO
| false
|
CCC(CC)C(C)CC(C)(C)CC
| 207.251
| 48.6963
| -0.9567
| 4
| 2
| 26
| 83.47
|
|
NC1=NSC2=C1CCCC(C2)C=C
|
C=CC1CCCc2c(N)nsc2C1
| false
|
CCC1CCCC2C(C)CCC2C1
|
c1nsc2c1CCCCC2
| 194.303
| 56.8554
| 2.4063
| 3
| 1
| 27
| 38.91
|
COC1=C(O)CC2=CSC=C2C=C1
|
COC1=C(O)Cc2cscc2C=C1
| false
|
CCC1CCC2CCCC2CC1C
|
C1=CCc2cscc2C=C1
| 194.255
| 53.7208
| 2.7334
| 3
| 1
| 23
| 29.46
|
CC(=C)C1CCC(=C1)C1=NSN=N1
|
C=C(C)C1C=C(c2nnsn2)CC1
| false
|
CC(C)C1CCC(C2CCCC2)C1
|
C1=C(c2nnsn2)CCC1
| 193.275
| 53.219
| 2.3026
| 4
| 0
| 24
| 38.67
|
CC(=C)C1=C(Cl)C=CN1C(=O)C#C
|
C#CC(=O)n1ccc(Cl)c1C(=C)C
| false
|
CCC(C)C1CCC(C)C1C(C)C
|
c1cc[nH]c1
| 193.633
| 53.6095
| 2.448
| 2
| 0
| 21
| 22
|
CN(N=C)S(=O)(=O)NC(C)=CC#C
|
C#CC=C(C)NS(=O)(=O)N(C)N=C
| false
|
CCCC(C)CC(C)(C)C(C)CC
| 201.251
| 51.9575
| -0.0948
| 3
| 1
| 24
| 61.77
|
|
C1C2C1C1=C(CC3NCC23)N=NS1
|
C1c2nnsc2C2CC2C2CNC12
| false
|
C1CC2CC3CCC3C3CC3C2C1
|
C1c2nnsc2C2CC2C2CNC12
| 193.275
| 49.7417
| 0.7857
| 4
| 1
| 24
| 37.81
|
CC=C1CNCC(C1)=NNC(N)=S
|
CC=C1CNCC(=NNC(N)=S)C1
| false
|
CCC1CCCC(CCC(C)C)C1
|
C=C1CNCC(=N)C1
| 198.295
| 58.5998
| 0.1152
| 3
| 3
| 27
| 62.44
|
NC1=C2CNC2=C(Cl)C2=C1N=CO2
|
Nc1c2c(c(Cl)c3ocnc13)NC2
| false
|
CC1C2CCCC2C(C)C2CCC12
|
c1nc2cc3c(cc2o1)NC3
| 195.609
| 50.7581
| 1.9889
| 4
| 2
| 19
| 64.08
|
COC(=C)C1=C(Cl)C(=O)N=CN1O
|
C=C(OC)c1c(Cl)c(=O)ncn1O
| false
|
CCC(C)C1C(C)CCC(C)C1C
|
O=c1cc[nH]cn1
| 202.597
| 46.7345
| 0.7511
| 5
| 1
| 20
| 64.35
|
O=C1NC2=C(SN=C2)C=C1C1CO1
|
O=c1[nH]c2cnsc2cc1C1CO1
| false
|
CC1CC2CCCC2CC1C1CC1
|
O=c1[nH]c2cnsc2cc1C1CO1
| 194.215
| 48.9337
| 1.0559
| 4
| 1
| 19
| 58.28
|
OCC(=CC1NS(=O)(=O)C=C1)C#C
|
C#CC(=CC1C=CS(=O)(=O)N1)CO
| false
|
CCC(CC)CC1CCC(C)(C)C1
|
O=S1(=O)C=CCN1
| 199.231
| 48.9853
| -0.6464
| 3
| 2
| 22
| 66.4
|
CON1C2CC2C(CC#N)S1(=O)=O
|
CON1C2CC2C(CC#N)S1(=O)=O
| true
|
CCCC1C2CC2C(CC)C1(C)C
|
O=S1(=O)CC2CC2N1
| 202.235
| 43.6808
| -0.13602
| 4
| 0
| 23
| 70.4
|
CCNNS(=O)(=O)C=CC1CCC1
|
CCNNS(=O)(=O)C=CC1CCC1
| true
|
CCCCC(C)(C)CCC1CCC1
|
C1CCC1
| 204.295
| 52.2132
| 0.7441
| 3
| 2
| 29
| 58.2
|
CNC(=S)N1CC1C#CC=CC=O
|
CNC(=S)N1CC1C#CC=CC=O
| true
|
CCCCCCC1CC1C(C)CC
|
C1CN1
| 194.259
| 55.1317
| -0.0666
| 2
| 1
| 23
| 32.11
|
NCC1CC2C(O)CNN2C(=S)N1
|
NCC1CC2C(O)CNN2C(=S)N1
| true
|
CCC1CC(C)C2CCC(C)C2C1
|
S=C1NCCC2CCNN12
| 202.283
| 52.8296
| -1.8584
| 4
| 4
| 27
| 73.55
|
COC1C=CC(=C)S(=O)(=O)C1CO
|
C=C1C=CC(OC)C(CO)S1(=O)=O
| false
|
CCC1CCC(C)C(C)(C)C1CC
|
C=C1C=CCCS1(=O)=O
| 204.247
| 48.8706
| -0.1394
| 4
| 1
| 25
| 63.6
|
C1C2OCOCC3=CC=C(OC12)S3
|
c1cc2sc1COCOC1CC1O2
| false
|
C1CCC2CC2CC2CCC(C1)C2
|
c1cc2sc1COCOC1CC1O2
| 198.243
| 47.881
| 1.7721
| 4
| 0
| 23
| 27.69
|
CNC(CC1(C)CCO1)S(C)(=O)=O
|
CNC(CC1(C)CCO1)S(C)(=O)=O
| true
|
CCC(CC1(C)CCC1)C(C)(C)C
|
C1COC1
| 207.295
| 51.2825
| 0.1456
| 4
| 1
| 30
| 55.4
|
CC12CC3C=CC1C3C1=C2SC=C1
|
CC12CC3C=CC1C3c1ccsc12
| false
|
CC12CC3CCC1C3C1CCCC12
|
C1=CC2C3CC1C2c1ccsc13
| 188.295
| 55.149
| 3.3089
| 1
| 0
| 25
| 0
|
CCC1CCC#CCCNS1(=O)=O
|
CCC1CCC#CCCNS1(=O)=O
| true
|
CCC1CCCCCCCC1(C)C
|
O=S1(=O)CCCC#CCCN1
| 201.291
| 52.6285
| 0.8717
| 2
| 1
| 28
| 46.17
|
ClC1=CSN=C1C#CC1=CC=CS1
|
Clc1csnc1C#Cc1cccs1
| false
|
CC1CCCC1CCC1CCCC1
|
C(#Cc1cccs1)c1ccsn1
| 225.725
| 57.423
| 3.2578
| 3
| 0
| 17
| 12.89
|
O=S1(=O)CC23CC4CC4C2C3CO1
|
O=S1(=O)CC23CC4CC4C2C3CO1
| true
|
CC1(C)CCC2C3C4CC4CC23C1
|
O=S1(=O)CC23CC4CC4C2C3CO1
| 200.259
| 45.3658
| 0.6186
| 3
| 0
| 25
| 43.37
|
CC1C2CC(C(C=O)=C2C)S1(=O)=O
|
CC1=C(C=O)C2CC1C(C)S2(=O)=O
| false
|
CCC1C(C)C2CC1C(C)(C)C2C
|
O=S1(=O)CC2C=CC1C2
| 200.259
| 49.0408
| 0.7072
| 3
| 0
| 25
| 51.21
|
CC1N(C=C)C(C)=NC2=C1N=NS2
|
C=CN1C(C)=Nc2snnc2C1C
| false
|
CCC1C(C)CC2CCCC2C1C
|
C1=Nc2snnc2CN1
| 194.263
| 53.129
| 2.1081
| 5
| 0
| 23
| 41.38
|
OCC1=C(NC(C2CN2)=C1Cl)C#N
|
N#Cc1[nH]c(C2CN2)c(Cl)c1CO
| false
|
CCC1CC(C2CC2)C(C)C1CC
|
c1c[nH]c(C2CN2)c1
| 197.625
| 47.1842
| 0.67638
| 3
| 3
| 21
| 81.75
|
CC(C)CC1=CS(=O)(=O)N=C1CN
|
CC(C)CC1=CS(=O)(=O)N=C1CN
| true
|
CCC1CC(C)(C)CC1CC(C)C
|
O=S1(=O)C=CC=N1
| 202.279
| 52.9472
| 0.6595
| 3
| 1
| 27
| 72.52
|
CC=CN1C(=N)CN2SC(=O)N=C12
|
CC=CN1C(=N)Cn2sc(=O)nc21
| false
|
CCCC1C(C)CC2CC(C)CC21
|
N=C1Cn2sc(=O)nc2N1
| 196.235
| 51.3937
| 0.63567
| 5
| 1
| 21
| 61.98
|
CN1NC(=S)NCC=CCN=C1C
|
CC1=NCC=CCNC(=S)NN1C
| false
|
CC1CCCCCCC(C)C(C)C1
|
S=C1NCC=CCN=CNN1
| 198.295
| 58.6154
| 0.2855
| 3
| 2
| 27
| 39.66
|
CC1=NC(=NS1)C1=CC(=O)NCC1
|
Cc1nc(C2=CC(=O)NCC2)ns1
| false
|
CC1CCCC(C2CCC(C)C2)C1
|
O=C1C=C(c2ncsn2)CCN1
| 195.247
| 50.2497
| 0.74982
| 4
| 1
| 22
| 54.88
|
CC1(C=C)N=CNNC(=S)N2CC12
|
C=CC1(C)N=CNNC(=S)N2CC21
| false
|
CCC1(C)CCCCC(C)C2CC21
|
S=C1NNC=NCC2CN12
| 196.279
| 56.4574
| 0.0363
| 3
| 2
| 25
| 39.43
|
CC1ON=CC1N1N=C(C)SC1=N
|
Cc1nn(C2C=NOC2C)c(=N)s1
| false
|
CC1CC(C)C(C2CCCC2C)C1
|
N=c1scnn1C1C=NOC1
| 198.251
| 48.7717
| 0.67809
| 6
| 1
| 23
| 63.26
|
COC1OC2CC1S(=O)(=O)C=C2N
|
COC1OC2CC1S(=O)(=O)C=C2N
| true
|
CCC1CC2CC1C(C)(C)CC2C
|
O=S1(=O)C=CC2CC1CO2
| 205.235
| 45.2652
| -0.6551
| 5
| 1
| 24
| 78.62
|
CC1=CCC2C(O)(CS2(=O)=O)C1=C
|
C=C1C(C)=CCC2C1(O)CS2(=O)=O
| false
|
CC1CCC2C(C)(C)CC2(C)C1C
|
C=C1C=CCC2C1CS2(=O)=O
| 200.259
| 50.0386
| 0.4207
| 3
| 1
| 25
| 54.37
|
CC1OC2C(O)S(=O)(=O)C2C11CN1
|
CC1OC2C(O)S(=O)(=O)C2C12CN2
| false
|
CC1C2CC(C)C3(CC3)C2C1(C)C
|
O=S1(=O)CC2OCC3(CN3)C21
| 205.235
| 43.7833
| -1.7689
| 5
| 2
| 24
| 85.54
|
CC(=O)C1=CS(=O)(=O)C2=C1OC=N2
|
CC(=O)C1=CS(=O)(=O)c2ncoc21
| false
|
CC(C)C1CC(C)(C)C2CCCC12
|
O=S1(=O)C=Cc2ocnc21
| 199.187
| 42.3468
| 0.3918
| 5
| 0
| 18
| 77.24
|
NNC(=O)CC#CC1COS1(=O)=O
|
NNC(=O)CC#CC1COS1(=O)=O
| true
|
CCC(C)CCCC1CCC1(C)C
|
O=S1(=O)CCO1
| 204.207
| 43.3829
| -1.9016
| 5
| 2
| 21
| 98.49
|
OCC(=C)N1C=NC2=CSC(=O)N12
|
C=C(CO)n1cnc2csc(=O)n21
| false
|
CCC(C)C1CCC2CCC(C)C21
|
O=c1scc2nc[nH]n12
| 197.219
| 49.7448
| 0.0205
| 6
| 1
| 20
| 59.53
|
CN1CC2C(N=C1)C2(O)S(O)(=O)=O
|
CN1C=NC2C(C1)C2(O)S(=O)(=O)O
| false
|
CC1CCC2C(C1)C2(C)C(C)(C)C
|
C1=NC2CC2CN1
| 206.223
| 44.8984
| -1.4651
| 5
| 2
| 23
| 90.2
|
NC(=O)CNC1=CC(=NS1)N1CC1
|
NC(=O)CNc1cc(N2CC2)ns1
| false
|
CC(C)CCC1CCC(C2CC2)C1
|
c1cc(N2CC2)ns1
| 198.251
| 52.0111
| -0.1397
| 5
| 2
| 23
| 71.02
|
NCCC1C(=C)C2=C(C=CS2)C1=C
|
C=C1c2ccsc2C(=C)C1CCN
| false
|
CCCC1C(C)C2CCCC2C1C
|
C=C1CC(=C)c2sccc21
| 191.299
| 59.5484
| 2.7531
| 2
| 1
| 26
| 26.02
|
O=CC1N=C2CCCN2NS1(=O)=O
|
O=CC1N=C2CCCN2NS1(=O)=O
| true
|
CCC1CC2CCCC2CC1(C)C
|
O=S1(=O)CN=C2CCCN2N1
| 203.223
| 45.2825
| -1.1463
| 5
| 1
| 22
| 78.84
|
NC1=C2OC=NOCCCC(S1)=N2
|
Nc1sc2nc1OC=NOCCC2
| false
|
CC1CC2CCCCCCCC1C2
|
C1=NOCCCc2nc(cs2)O1
| 199.235
| 49.9194
| 1.0102
| 6
| 1
| 22
| 69.73
|
NC(=S)N(OC=O)C1=COC=CC1
|
NC(=S)N(OC=O)C1=COC=CC1
| true
|
CCCC(C(C)C)C1CCCCC1
|
C1=COC=CC1
| 200.219
| 48.6984
| 0.3954
| 4
| 1
| 21
| 64.79
|
C=CC(C1CCO1)S(=O)(=O)C1CC1
|
C=CC(C1CCO1)S(=O)(=O)C1CC1
| true
|
CCC(C1CCC1)C(C)(C)C1CC1
|
O=S(=O)(CC1CCO1)C1CC1
| 202.275
| 50.2838
| 0.9071
| 3
| 0
| 27
| 43.37
|
COC1=C(Cl)C2=C(CNC(=S)N2)N1
|
COc1[nH]c2c(c1Cl)NC(=S)NC2
| false
|
CCC1CC2CCC(C)CC2C1C
|
S=C1NCc2[nH]ccc2N1
| 217.681
| 55.4151
| 1.4767
| 2
| 3
| 21
| 49.08
|
CCOCOC1=CN=C(NC=O)S1
|
CCOCOc1cnc(NC=O)s1
| false
|
CCCCCC1CCC(CCC)C1
|
c1cscn1
| 202.235
| 48.9217
| 1.0842
| 5
| 1
| 23
| 60.45
|
CCS(=O)(=O)C#CC1CCC1C#C
|
C#CC1CCC1C#CS(=O)(=O)CC
| false
|
CCC1CCC1CCC(C)(C)CC
|
C1CCC1
| 196.271
| 52.2838
| 1.0414
| 2
| 0
| 25
| 34.14
|
CC1=C2C(C3OCC2(C)O3)=C(N)S1
|
Cc1sc(N)c2c1C1(C)COC2O1
| false
|
CC1CC(C)C2C1C1CCC2(C)C1
|
c1scc2c1C1COC2O1
| 197.259
| 50.5984
| 1.91292
| 4
| 1
| 24
| 44.48
|
CC(C)CC1=CSC(C(C)O)=C1N
|
CC(C)Cc1csc(C(C)O)c1N
| false
|
CC(C)CC1CCC(C(C)C)C1C
|
c1ccsc1
| 199.319
| 57.9072
| 2.5821
| 3
| 2
| 30
| 46.25
|
CC(C#CC1=CC=C(C)S1)C(C)=O
|
CC(=O)C(C)C#Cc1ccc(C)s1
| false
|
CC1CCC(CCC(C)C(C)C)C1
|
c1ccsc1
| 192.283
| 55.779
| 2.63312
| 2
| 0
| 25
| 17.07
|
CN(O)C(=S)NC1CCCOC1=O
|
CN(O)C(=S)NC1CCCOC1=O
| true
|
CC(C)C(C)CC1CCCCC1C
|
O=C1CCCCO1
| 204.251
| 49.2642
| -0.1125
| 4
| 2
| 25
| 61.8
|
CC1C(O)C(=CC#C)C2=CSC=C12
|
C#CC=C1c2cscc2C(C)C1O
| false
|
CCCC1C(C)C(C)C2CCCC12
|
C=C1CCc2cscc21
| 190.267
| 55.5508
| 2.2427
| 2
| 1
| 23
| 20.23
|
CCC1=NC2=C(S1)N1CC1C(C)O2
|
CCc1nc2c(s1)N1CC1C(C)O2
| false
|
CCC1CC2CC(C)C3CC3C2C1
|
c1nc2c(s1)N1CC1CO2
| 196.275
| 52.716
| 1.675
| 4
| 0
| 25
| 25.13
|
CC1CCN(CCO)CS(=O)(=O)O1
|
CC1CCN(CCO)CS(=O)(=O)O1
| true
|
CCCC1CCC(C)CC(C)(C)C1
|
O=S1(=O)CNCCCO1
| 209.267
| 47.6096
| -0.6232
| 5
| 1
| 28
| 66.84
|
CC1(C)OCCCOC2=NSC=C12
|
CC1(C)OCCCOc2nscc21
| false
|
CC1(C)CCCCCC2CCCC21
|
c1snc2c1COCCCO2
| 199.275
| 51.204
| 2.1773
| 4
| 0
| 26
| 31.35
|
CNC1C(CC=NO)CCS1(=O)=O
|
CNC1C(CC=NO)CCS1(=O)=O
| true
|
CCCCC1CCC(C)(C)C1CC
|
O=S1(=O)CCCC1
| 206.267
| 49.637
| -0.1833
| 5
| 2
| 27
| 78.76
|
OC1COC2CC2NS(=O)(=O)C1=C
|
C=C1C(O)COC2CC2NS1(=O)=O
| false
|
CC1CCC2CC2CC(C)(C)C1C
|
C=C1CCOC2CC2NS1(=O)=O
| 205.235
| 45.3473
| -1.0485
| 4
| 2
| 24
| 75.63
|
[O-][N+](=O)C1=CNC(=C1)C1=CC=NS1
|
O=[N+]([O-])c1c[nH]c(-c2ccns2)c1
| false
|
CC(C)C1CCC(C2CCCC2)C1
|
c1c[nH]c(-c2ccns2)c1
| 195.203
| 48.5551
| 2.0464
| 4
| 1
| 18
| 71.82
|
CC1CC=CC1=C(C)NC(=S)NO
|
CC(NC(=S)NO)=C1C=CCC1C
| false
|
CCC(C)CC(C)C1CCCC1C
|
C=C1C=CCC1
| 198.291
| 56.2769
| 1.7097
| 2
| 3
| 27
| 44.29
|
CC1OC1C1(C)C(C)N1S(N)(=O)=O
|
CC1OC1C1(C)C(C)N1S(N)(=O)=O
| true
|
CC1CC1C1(C)C(C)C1C(C)(C)C
|
C1NC1C1CO1
| 206.267
| 47.1482
| -0.56
| 3
| 1
| 27
| 75.7
|
NC(=S)NNC(=N)C(=C)C#CC=C
|
C=CC#CC(=C)C(=N)NNC(N)=S
| false
|
CCCCC(C)C(C)CCC(C)C
| 194.263
| 57.8965
| 0.04707
| 2
| 4
| 23
| 73.93
|
|
CCC(=NN)C1=NC(=CS1)N1CC1
|
CCC(=NN)c1nc(N2CC2)cs1
| false
|
CCC(CC)C1CCC(C2CC2)C1
|
c1nc(N2CC2)cs1
| 196.279
| 55.3424
| 1.0359
| 5
| 1
| 25
| 54.28
|
OC1=C(C=NS1)C1CCC1NC=O
|
O=CNC1CCC1c1cnsc1O
| false
|
CCCC1CCC1C1CCCC1C
|
c1nscc1C1CCC1
| 198.247
| 48.7415
| 0.8407
| 4
| 2
| 23
| 62.22
|
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