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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNN1CC(C)(O)C=C(C)NC1=S
|
CNN1CC(C)(O)C=C(C)NC1=S
| true
|
CCC1CC(C)(C)CC(C)CC1C
|
S=C1NC=CCCN1
| 201.295
| 55.8802
| -0.0343
| 3
| 3
| 28
| 47.53
|
OCC1=C2C=C3CC=NN3C2=CS1
|
OCc1scc2c1cc1n2N=CC1
| false
|
CCC1CCC2C3CCCC3CC12
|
C1=Nn2c(cc3cscc32)C1
| 192.243
| 53.3318
| 1.5851
| 4
| 1
| 21
| 37.52
|
CC1OC2=CC=CNS(=O)(=O)C2=C1
|
CC1C=C2C(=CC=CNS2(=O)=O)O1
| false
|
CC1CC2CCCCC(C)(C)C2C1
|
O=S1(=O)NC=CC=C2OCC=C21
| 199.231
| 47.9085
| 0.6196
| 3
| 1
| 22
| 55.4
|
CCS(=O)(=O)C(=O)C=C(C=C)C#C
|
C#CC(C=C)=CC(=O)S(=O)(=O)CC
| false
|
CCC(CC)CC(C)C(C)(C)CC
| 198.243
| 51.5808
| 0.6933
| 3
| 0
| 23
| 51.21
|
|
CC1(CO1)C1=NSC=C1C1CC1N
|
CC1(c2nscc2C2CC2N)CO1
| false
|
CC1CC1C1CCCC1C1(C)CC1
|
c1snc(C2CO2)c1C1CC1
| 196.275
| 50.7514
| 1.2031
| 4
| 1
| 25
| 51.44
|
NN1C2=C(CCC2)C2=C1NC(=O)S2
|
Nn1c2c(c3sc(=O)[nH]c31)CCC2
| false
|
CC1CC2C(C)C3CCCC3C2C1
|
O=c1[nH]c2[nH]c3c(c2s1)CCC3
| 195.247
| 52.6111
| 0.5936
| 4
| 2
| 22
| 63.81
|
OCS(=O)(=O)OC=NN1CC1C=C
|
C=CC1CN1N=COS(=O)(=O)CO
| false
|
CCC1CC1CCCC(C)(C)CC
|
C1CN1
| 206.223
| 46.2736
| -0.9039
| 6
| 1
| 23
| 78.97
|
CNC=CC=CC1=C(O)C(=O)SN1
|
CNC=CC=Cc1[nH]sc(=O)c1O
| false
|
CCCCCCC1CCC(C)C1C
|
O=c1cc[nH]s1
| 198.247
| 53.8382
| 0.8883
| 4
| 3
| 23
| 65.12
|
NC1CC(C=C1)N1C(=N)SC=C1N
|
N=c1scc(N)n1C1C=CC(N)C1
| false
|
CC1CCC(C2C(C)CCC2C)C1
|
N=c1sccn1C1C=CCC1
| 196.279
| 53.3455
| 0.43957
| 5
| 3
| 25
| 80.82
|
CCNN=C1CS(=O)(=O)N(C)C1C
|
CCNN=C1CS(=O)(=O)N(C)C1C
| true
|
CCCCC1CC(C)(C)C(C)C1C
|
N=C1CNS(=O)(=O)C1
| 205.283
| 52.1235
| -0.3844
| 4
| 1
| 28
| 61.77
|
CC1=C(CCO)C2=C(NC(=O)O2)S1
|
Cc1sc2[nH]c(=O)oc2c1CCO
| false
|
CCCC1C(C)CC2CC(C)CC21
|
O=c1[nH]c2sccc2o1
| 199.231
| 50.2385
| 1.02582
| 4
| 2
| 22
| 66.23
|
NNS(=O)(=O)C=CC1NC(=O)C=C1
|
NNS(=O)(=O)C=CC1C=CC(=O)N1
| false
|
CCC(C)(C)CCC1CCC(C)C1
|
O=C1C=CCN1
| 203.223
| 46.4536
| -1.6522
| 4
| 3
| 22
| 101.29
|
CC1NS(=O)(=O)OCCNCC1=C
|
C=C1CNCCOS(=O)(=O)NC1C
| false
|
CC1CCCCCC(C)(C)CC1C
|
C=C1CNCCOS(=O)(=O)NC1
| 206.267
| 49.4792
| -0.6147
| 4
| 2
| 27
| 67.43
|
CC1(C)CC1C1=CC=C(S1)C1CC1
|
CC1(C)CC1c1ccc(C2CC2)s1
| false
|
CC1(C)CC1C1CCC(C2CC2)C1
|
c1cc(C2CC2)sc1C1CC1
| 192.327
| 57.433
| 4.139
| 1
| 0
| 29
| 0
|
CC(N)C(CO)C(C)C1=CC=NS1
|
CC(N)C(CO)C(C)c1ccns1
| false
|
CCC(C(C)C)C(C)C1CCCC1
|
c1cnsc1
| 200.307
| 54.7542
| 1.2023
| 4
| 2
| 29
| 59.14
|
CCCC1=C(Cl)C(=O)C=C(N1)C=C
|
C=Cc1cc(=O)c(Cl)c(CCC)[nH]1
| false
|
CCCC1CC(CC)CC(C)C1C
|
O=c1cc[nH]cc1
| 197.665
| 56.1587
| 2.6238
| 1
| 1
| 25
| 32.86
|
O=C1NNC2=C(N1)S(=O)(=O)COC2
|
O=C1NNC2=C(N1)S(=O)(=O)COC2
| true
|
CC1CCC2CCCC(C)(C)C2C1
|
O=C1NNC2=C(N1)S(=O)(=O)COC2
| 205.195
| 41.5679
| -1.6246
| 5
| 3
| 20
| 96.53
|
CC=C(CNC=O)NS(=O)(=O)NO
|
CC=C(CNC=O)NS(=O)(=O)NO
| true
|
CCCCC(CC)CC(C)(C)CC
| 209.227
| 44.8014
| -1.5506
| 4
| 4
| 24
| 107.53
|
|
CC(CS(=O)(=O)C#C)C(C)(O)CO
|
C#CS(=O)(=O)CC(C)C(C)(O)CO
| false
|
CCC(C)(C)CC(C)C(C)(C)CC
| 206.263
| 49.4934
| -0.6287
| 4
| 2
| 27
| 74.6
|
|
CCC(O)C1NC(=S)NNC2CC12
|
CCC(O)C1NC(=S)NNC2CC21
| false
|
CCC(C)C1CC(C)CCC2CC21
|
S=C1NCC2CC2NN1
| 201.295
| 53.9859
| -0.5033
| 3
| 4
| 28
| 56.32
|
CNC(C1COC1)S(=O)(=O)C1CO1
|
CNC(C1COC1)S(=O)(=O)C1CO1
| true
|
CCC(C1CCC1)C(C)(C)C1CC1
|
O=S(=O)(CC1COC1)C1CO1
| 207.251
| 45.8165
| -1.0506
| 5
| 1
| 26
| 67.93
|
CCN=C(C)NC(=S)N1CC(C)C1
|
CCN=C(C)NC(=S)N1CC(C)C1
| true
|
CCCC(C)CC(C)C1CC(C)C1
|
C1CNC1
| 199.323
| 60.1207
| 1.2509
| 2
| 1
| 30
| 27.63
|
CC(C)C1OC2=C(C)SC=C2C=C1
|
Cc1scc2c1OC(C(C)C)C=C2
| false
|
CC(C)C1CCC2CCC(C)C2C1
|
C1=Cc2cscc2OC1
| 194.299
| 57.344
| 3.48672
| 2
| 0
| 27
| 9.23
|
N=C1SNC2=C1N1C2C2NC2C1=O
|
N=c1s[nH]c2c1N1C(=O)C3NC3C21
| false
|
CC1CCC2C1C1C(C)C3CC3C21
|
N=c1s[nH]c2c1N1C(=O)C3NC3C21
| 194.219
| 45.4631
| -0.70263
| 4
| 3
| 19
| 81.89
|
CNC(C)(C#C)C1=C(CN)SN=C1
|
C#CC(C)(NC)c1cnsc1CN
| false
|
CCC1CCCC1C(C)(CC)CC
|
c1cnsc1
| 195.291
| 55.2501
| 0.6696
| 4
| 2
| 26
| 50.94
|
CC1NCC(N)=CS(=O)(=O)C(C)=C1
|
CC1=CC(C)NCC(N)=CS1(=O)=O
| false
|
CC1CCC(C)CC(C)(C)C(C)C1
|
O=S1(=O)C=CCNCC=C1
| 202.279
| 52.4119
| 0.0968
| 4
| 2
| 27
| 72.19
|
CC=C1CC(NN(C)C(=S)N1)C=C
|
C=CC1CC(=CC)NC(=S)N(C)N1
| false
|
CCC1CC(CC)CC(C)C(C)C1
|
C=C1CCNNC(=S)N1
| 197.307
| 58.9914
| 1.1594
| 2
| 2
| 28
| 27.3
|
NCC(=C)C=CC1=NSC(CO)=N1
|
C=C(C=Cc1nsc(CO)n1)CN
| false
|
CCC(C)CCC1CCC(CC)C1
|
c1ncsn1
| 197.263
| 53.0602
| 0.5585
| 5
| 2
| 24
| 72.03
|
N=CNC1=CC2NC1C1=CSN=C21
|
N=CNC1=CC2NC1c1csnc12
| false
|
CCCC1CC2CC1C1CCCC21
|
C1=CC2NC1c1csnc12
| 192.247
| 50.7341
| 0.92267
| 4
| 3
| 21
| 60.8
|
OC1C(N2CC2)C(O)(C=C)S1(=O)=O
|
C=CC1(O)C(N2CC2)C(O)S1(=O)=O
| false
|
CCC1(C)C(C2CC2)C(C)C1(C)C
|
O=S1(=O)CC(N2CC2)C1
| 205.235
| 45.4344
| -1.708
| 5
| 2
| 24
| 77.61
|
C=CN1C(=N)SN=C1C1CCCC1
|
C=Cn1c(C2CCCC2)nsc1=N
| false
|
CCC1C(C)CCC1C1CCCC1
|
N=c1[nH]c(C2CCCC2)ns1
| 195.291
| 53.5547
| 2.18217
| 4
| 1
| 26
| 41.67
|
CC1=C2C(CO1)CCCOS2(=O)=O
|
CC1=C2C(CCCOS2(=O)=O)CO1
| false
|
CC1CCC2CCCCC(C)(C)C12
|
O=S1(=O)OCCCC2COC=C21
| 204.247
| 46.2478
| 1.0045
| 4
| 0
| 25
| 52.6
|
C=CN1C(=N)SC2=C1CCN2C=N
|
C=Cn1c2c(sc1=N)N(C=N)CC2
| false
|
CCC1CCC2C(CC)C(C)CC12
|
N=c1[nH]c2c(s1)NCC2
| 194.263
| 54.3844
| 1.09914
| 4
| 2
| 23
| 55.87
|
CNC1=NC2=C(S1)N(C=O)C(=O)C2
|
CNc1nc2c(s1)N(C=O)C(=O)C2
| false
|
CCC1CC2CC(C)C(CC)C2C1
|
O=C1Cc2ncsc2N1
| 197.219
| 48.9147
| 0.2303
| 5
| 1
| 20
| 62.3
|
CNC(C=CCOS(N)(=O)=O)=NC
|
CN=C(C=CCOS(N)(=O)=O)NC
| false
|
CCC(CC)CCCCC(C)(C)C
| 207.255
| 50.6179
| -0.9896
| 4
| 2
| 26
| 93.78
|
|
CC12CS(=O)(=O)N1C=NC(=N)C2=O
|
CC12CS(=O)(=O)N1C=NC(=N)C2=O
| true
|
CC1CCC2C(C)(C)CC2(C)C1C
|
N=C1N=CN2C(CS2(=O)=O)C1=O
| 201.207
| 45.2565
| -1.02123
| 4
| 1
| 20
| 90.66
|
CC1=NSC(S1)=NN=CCC1CC1
|
Cc1nsc(=NN=CCC2CC2)s1
| false
|
CC1CCC(CCCCC2CC2)C1
|
C(CC1CC1)=NN=c1scns1
| 213.331
| 56.124
| 2.19962
| 5
| 0
| 24
| 37.61
|
CONC(=N)C1=CNC(=O)C(Cl)=C1
|
CONC(=N)c1c[nH]c(=O)c(Cl)c1
| false
|
CCCC(C)C1CCC(C)C(C)C1
|
O=c1cccc[nH]1
| 201.613
| 49.0461
| 0.50467
| 3
| 3
| 21
| 77.97
|
OC1=CC(Cl)=C(N1)C1CC1NC=N
|
N=CNC1CC1c1[nH]c(O)cc1Cl
| false
|
CCCC1CC1C1CC(C)CC1C
|
c1c[nH]c(C2CC2)c1
| 199.641
| 50.5329
| 1.42627
| 2
| 4
| 23
| 71.9
|
CC1CC(=C)C(O)(C#C)S(=O)(=O)C1
|
C#CC1(O)C(=C)CC(C)CS1(=O)=O
| false
|
CCC1(C)C(C)CC(C)CC1(C)C
|
C=C1CCCS(=O)(=O)C1
| 200.259
| 50.4906
| 0.319
| 3
| 1
| 25
| 54.37
|
CC1=NC(C=C)=NC2=C(N1)SC=N2
|
C=CC1=Nc2ncsc2NC(C)=N1
| false
|
CCC1CC(C)CC2CCCC2C1
|
C1=NC=Nc2ncsc2N1
| 192.247
| 56.1377
| 2.203
| 5
| 1
| 21
| 49.64
|
CC12CC3OC1S(=O)(=O)OC2C3N
|
CC12CC3OC1S(=O)(=O)OC2C3N
| true
|
CC1C2CC3C(C)(C)CC1C3(C)C2
|
O=S1(=O)OC2CC3CC2C1O3
| 205.235
| 43.1532
| -0.8228
| 5
| 1
| 24
| 78.62
|
ClC1=C(N=NC2=C1CCCO2)C#C
|
C#Cc1nnc2c(c1Cl)CCCO2
| false
|
CCC1CCC2CCCCC2C1C
|
c1cc2c(nn1)OCCC2
| 194.621
| 48.793
| 1.4363
| 3
| 0
| 20
| 35.01
|
CN=C1NC2=CC3=C(SC=N3)C2=C1
|
CN=C1C=C2C(=Cc3ncsc32)N1
| false
|
CCC1CC2CC3CCCC3C2C1
|
N=C1C=C2C(=Cc3ncsc32)N1
| 189.243
| 54.5627
| 1.5125
| 3
| 1
| 20
| 37.28
|
CN=C(NN1CCCS1(=O)=O)C#N
|
CN=C(C#N)NN1CCCS1(=O)=O
| false
|
CCC(CC)CC1CCCC1(C)C
|
O=S1(=O)CCCN1
| 202.239
| 47.2175
| -0.92162
| 4
| 1
| 23
| 85.56
|
N#CCCCC1=CC2=C(OC=N2)S1
|
N#CCCCc1cc2ncoc2s1
| false
|
CCCCCC1CC2CCCC2C1
|
c1nc2ccsc2o1
| 192.243
| 50.437
| 2.73558
| 4
| 0
| 21
| 49.82
|
NS(=O)(=O)CCC=CC=CNC=N
|
N=CNC=CC=CCCS(N)(=O)=O
| false
|
CCCCCCCCCC(C)(C)C
| 203.267
| 52.7906
| -0.06843
| 3
| 3
| 26
| 96.04
|
|
CC1OC(CC(C#C)S1(=O)=O)C#C
|
C#CC1CC(C#C)S(=O)(=O)C(C)O1
| false
|
CCC1CC(C)C(C)(C)C(CC)C1
|
O=S1(=O)CCCOC1
| 198.243
| 49.3258
| 0.1711
| 3
| 0
| 23
| 43.37
|
OCC1=CC2C(=C)C1C1=NSC=C21
|
C=C1C2C=C(CO)C1c1nscc12
| false
|
CCC1CC2C(C)C1C1CCCC21
|
C=C1C2C=CC1c1nscc12
| 191.255
| 51.9048
| 1.8124
| 3
| 1
| 22
| 33.12
|
CC1=C2C(O)C(C)(C=O)N2SC1=O
|
Cc1c2n(sc1=O)C(C)(C=O)C2O
| false
|
CCC1(C)C(C)C2C(C)C(C)CC21
|
O=c1cc2n(s1)CC2
| 199.231
| 47.9878
| 0.17932
| 5
| 1
| 22
| 59.3
|
CCS(=O)(=O)C=CN(C)C(=N)NO
|
CCS(=O)(=O)C=CN(C)C(=N)NO
| true
|
CCC(C)C(C)CCC(C)(C)CC
| 207.255
| 49.0127
| -0.26233
| 4
| 3
| 26
| 93.49
|
|
CCN1CC(NC1=S)=NN=C(C)C
|
CCN1CC(=NN=C(C)C)NC1=S
| false
|
CCC1CC(CCC(C)C)CC1C
|
N=C1CNC(=S)N1
| 198.295
| 59.1987
| 0.9907
| 3
| 1
| 27
| 39.99
|
NCC(=N)NC1COC2=C1SC=C2
|
N=C(CN)NC1COc2ccsc21
| false
|
CCC(C)CC1CCC2CCCC21
|
c1cc2c(s1)CCO2
| 197.263
| 52.4718
| 0.70717
| 4
| 3
| 24
| 71.13
|
CC=C(C(=O)NN)C1=CNSC1=O
|
CC=C(C(=O)NN)c1c[nH]sc1=O
| false
|
CCC(C)C(CC)C1CCCC1C
|
O=c1cc[nH]s1
| 199.235
| 50.9208
| -0.1704
| 4
| 3
| 22
| 87.98
|
N=C1NC2=NC=NC2C2=CSC=C12
|
N=C1NC2=NC=NC2c2cscc21
| false
|
CC1CC2CCCC2C2CCCC12
|
N=C1NC2=NC=NC2c2cscc21
| 190.231
| 52.9514
| 1.15817
| 4
| 2
| 19
| 60.6
|
ON=C1CC2C(N1)=CCOS2(=O)=O
|
O=S1(=O)OCC=C2NC(=NO)CC21
| false
|
CCC1CC2CCCC(C)(C)C2C1
|
N=C1CC2C(=CCOS2(=O)=O)N1
| 204.207
| 43.717
| -0.6201
| 5
| 2
| 21
| 87.99
|
NC1=C2C3CC(C2=CO1)S(=O)(=O)N3
|
Nc1occ2c1C1CC2S(=O)(=O)N1
| false
|
CC1CCC2C1C1CC2C(C)(C)C1
|
O=S1(=O)NC2CC1c1cocc12
| 200.219
| 45.2749
| 0.2807
| 4
| 2
| 21
| 85.33
|
CC(=C)C1=CC(C)(C)NS(=O)(=O)C1
|
C=C(C)C1=CC(C)(C)NS(=O)(=O)C1
| false
|
CC(C)C1CC(C)(C)CC(C)(C)C1
|
O=S1(=O)CC=CCN1
| 201.291
| 53.8985
| 1.2005
| 2
| 1
| 28
| 46.17
|
CS(=O)(=O)C1=C(N=CN)C2CC2C1
|
CS(=O)(=O)C1=C(N=CN)C2CC2C1
| true
|
CCCC1C2CC2CC1C(C)(C)C
|
C1=CC2CC2C1
| 200.263
| 50.7632
| 0.2694
| 3
| 1
| 25
| 72.52
|
ClC1=CN(C=O)N2C(C=C)=CN=C12
|
C=Cc1cnc2c(Cl)cn(C=O)n12
| false
|
CCC1CCC2C(C)CC(CC)C12
|
c1cn2[nH]ccc2n1
| 195.609
| 50.4315
| 1.4705
| 4
| 0
| 19
| 39.3
|
CC1NC(CC2C(O)C12)S(N)(=O)=O
|
CC1NC(S(N)(=O)=O)CC2C(O)C12
| false
|
CC1CC(C(C)(C)C)CC2C(C)C12
|
C1CC2CC2CN1
| 206.267
| 47.0967
| -1.4103
| 4
| 3
| 27
| 92.42
|
C=C1C2CCC11CS(=O)(=O)NC1=N2
|
C=C1C2CCC13CS(=O)(=O)NC3=N2
| false
|
CC1C2CCC13CC(C)(C)CC3C2
|
C=C1C2CCC13CS(=O)(=O)NC3=N2
| 198.247
| 48.9525
| 0.0365
| 3
| 1
| 23
| 58.53
|
ClC1=CC(CNN=C)=CC(C=C)=C1
|
C=Cc1cc(Cl)cc(CNN=C)c1
| false
|
CCCCC1CC(C)CC(CC)C1
|
c1ccccc1
| 194.665
| 57.9317
| 2.6882
| 2
| 1
| 24
| 24.39
|
CC1C(C#N)C2=CSN=C2N1C=O
|
CC1C(C#N)c2csnc2N1C=O
| false
|
CCC1C(C)C(CC)C2CCCC12
|
c1snc2c1CCN2
| 193.231
| 48.473
| 1.11518
| 4
| 0
| 20
| 56.99
|
COC1=CN2N=NC(C)=C2S1(=O)=O
|
COC1=Cn2nnc(C)c2S1(=O)=O
| false
|
CCC1CC2CCC(C)C2C1(C)C
|
O=S1(=O)C=Cn2nncc21
| 201.207
| 43.2268
| -0.22388
| 6
| 0
| 20
| 74.08
|
CCC=CN(C(N)=S)C(=N)C(C)=C
|
C=C(C)C(=N)N(C=CCC)C(N)=S
| false
|
CCCCC(C(C)C)C(C)C(C)C
| 197.307
| 60.5961
| 2.00907
| 2
| 2
| 28
| 53.11
|
|
NN=C1CC=C(O1)C1=C(N)N=CS1
|
NN=C1CC=C(c2scnc2N)O1
| false
|
CCC1CCC(C2CCCC2C)C1
|
N=C1CC=C(c2cncs2)O1
| 196.235
| 51.8278
| 0.7587
| 6
| 2
| 21
| 86.52
|
CC1ON2SC(=O)C(C)=C2C1(C)C
|
Cc1c2n(sc1=O)OC(C)C2(C)C
| false
|
CC1CC2CC(C)C(C)(C)C2C1C
|
O=c1cc2n(s1)OCC2
| 199.275
| 52.384
| 1.32652
| 4
| 0
| 26
| 31.23
|
CN1C(=O)SC2=C1CN1C=CC=C21
|
Cn1c2c(sc1=O)-c1cccn1C2
| false
|
CC1CC2C3CCCC3CC2C1C
|
O=c1[nH]c2c(s1)-c1cccn1C2
| 192.243
| 52.088
| 1.277
| 4
| 0
| 21
| 26.93
|
CCC(CC=CC#N)S(=O)(=O)C#C
|
C#CS(=O)(=O)C(CC)CC=CC#N
| false
|
CCCCCC(CC)C(C)(C)CC
| 197.259
| 51.2018
| 1.24038
| 3
| 0
| 24
| 57.93
|
|
COC1CCC2=C1C(NC=O)=NS2
|
COC1CCc2snc(NC=O)c21
| false
|
CCCC1CCC2CCC(CC)C12
|
c1nsc2c1CCC2
| 198.247
| 49.8717
| 1.3451
| 4
| 1
| 23
| 51.22
|
CCC(NC)C1CC(=O)NC(=S)N1
|
CCC(NC)C1CC(=O)NC(=S)N1
| true
|
CCC(CC)C1CC(C)CC(C)C1
|
O=C1CCNC(=S)N1
| 201.295
| 55.4201
| -0.2526
| 3
| 3
| 28
| 53.16
|
CC#CC(=N)N1C=C(SC1=O)C=C
|
C=Cc1cn(C(=N)C#CC)c(=O)s1
| false
|
CCCC(C)C1CC(CC)CC1C
|
O=c1[nH]ccs1
| 192.243
| 55.2447
| 1.40147
| 4
| 1
| 21
| 45.85
|
NN1C(=S)NN=CCC2(CC2)C1=O
|
NN1C(=O)C2(CC=NNC1=S)CC2
| false
|
CC1CCCCC2(CC2)C(C)C1C
|
O=C1NC(=S)NN=CCC12CC2
| 198.251
| 51.5431
| -0.2671
| 4
| 2
| 23
| 70.72
|
OC1=CC(=NS1)C(C#N)C1CCO1
|
N#CC(c1cc(O)sn1)C1CCO1
| false
|
CCC(C1CCC1)C1CCC(C)C1
|
c1cc(CC2CCO2)ns1
| 196.231
| 46.4898
| 1.24478
| 5
| 1
| 21
| 66.14
|
ClC1=C(NOC1=O)C1CCN2CC12
|
O=c1o[nH]c(C2CCN3CC23)c1Cl
| false
|
CC1CCC(C2CCC3CC32)C1C
|
O=c1cc(C2CCN3CC23)[nH]o1
| 200.625
| 47.0577
| 0.7928
| 3
| 1
| 22
| 49.01
|
CCC(NS(=O)(=O)C=O)C1CN1C
|
CCC(NS(=O)(=O)C=O)C1CN1C
| true
|
CCC(CC(C)(C)CC)C1CC1C
|
C1CN1
| 206.267
| 49.303
| -0.8114
| 4
| 1
| 27
| 66.25
|
NC(=N)C1=C(Cl)C(Cl)=C(O1)C1CO1
|
N=C(N)c1oc(C2CO2)c(Cl)c1Cl
| false
|
CC(C)C1CC(C2CC2)C(C)C1C
|
c1coc(C2CO2)c1
| 221.043
| 48.4371
| 1.94177
| 3
| 2
| 19
| 75.54
|
CNN1C2CC(C2)(CNC1=S)C#C
|
C#CC12CNC(=S)N(NC)C(C1)C2
| false
|
CCC1C(C)CCC2(CC)CC1C2
|
S=C1NCC2CC(C2)N1
| 195.291
| 55.7874
| 0.0929
| 2
| 2
| 26
| 27.3
|
CCC1CC1(CS(=O)(=O)C=O)C#C
|
C#CC1(CS(=O)(=O)C=O)CC1CC
| false
|
CCC1CC1(CC)CC(C)(C)CC
|
C1CC1
| 200.259
| 50.2013
| 0.6409
| 3
| 0
| 25
| 51.21
|
CC12OC(COS1(=O)=O)C1CC2N1
|
CC12OC(COS1(=O)=O)C1CC2N1
| true
|
CC1(C)CCC2CC1(C)C1CC2C1
|
O=S1(=O)OCC2OC1C1CC2N1
| 205.235
| 43.4785
| -0.8081
| 5
| 1
| 24
| 64.63
|
OC(CC=C)C1=C(NC=O)SC=N1
|
C=CCC(O)c1ncsc1NC=O
| false
|
CCCC(C)C1CCCC1CCC
|
c1cscn1
| 198.247
| 51.5745
| 1.3209
| 4
| 2
| 23
| 62.22
|
CCC1(C)NC(=S)NCCC11CN1
|
CCC1(C)NC(=S)NCCC12CN2
| false
|
CCC1(C)CC(C)CCCC12CC2
|
S=C1NCCC2(CN1)CN2
| 199.323
| 57.7831
| 0.3649
| 2
| 3
| 30
| 46
|
O=C1C=NOCOCC2=C1SC=N2
|
O=C1C=NOCOCc2ncsc21
| false
|
CC1CCCCCCC2CCCC12
|
O=C1C=NOCOCc2ncsc21
| 198.203
| 45.6775
| 0.8159
| 6
| 0
| 19
| 60.78
|
CC(=O)C(=C(N)N)S(=O)(=O)NC=C
|
C=CNS(=O)(=O)C(C(C)=O)=C(N)N
| false
|
CCCC(C)(C)C(C(C)C)C(C)C
| 205.239
| 48.3343
| -1.2752
| 5
| 3
| 24
| 115.28
|
|
CCCC1OC=C(CS1(=O)=O)C=C
|
C=CC1=COC(CCC)S(=O)(=O)C1
| false
|
CCCC1CCC(CC)CC1(C)C
|
O=S1(=O)CC=COC1
| 202.275
| 51.8478
| 1.6275
| 3
| 0
| 27
| 43.37
|
O=C1CC(C=C1)C1=NC(=CS1)C#C
|
C#Cc1csc(C2C=CC(=O)C2)n1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
O=C1C=CC(c2nccs2)C1
| 189.239
| 51.554
| 1.737
| 3
| 0
| 20
| 29.96
|
CC(C(C)=C)C(CN)=CS(N)(=O)=O
|
C=C(C)C(C)C(=CS(N)(=O)=O)CN
| false
|
CCC(CC(C)(C)C)C(C)C(C)C
| 204.295
| 54.2226
| 0.3297
| 3
| 2
| 29
| 86.18
|
|
CN1CCC2=C(NCC1=N)C=CS2
|
CN1CCc2sccc2NCC1=N
| false
|
CC1CCC2CCCC2CCC1C
|
N=C1CNc2ccsc2CCN1
| 195.291
| 56.8694
| 1.62517
| 3
| 2
| 26
| 39.12
|
NC1=C(CC=C)C2=NNC(=O)N2S1
|
C=CCc1c(N)sn2c(=O)[nH]nc12
| false
|
CCCC1C(C)CC2C(C)CCC12
|
O=c1[nH]nc2ccsn12
| 196.235
| 52.0031
| 0.3948
| 5
| 2
| 21
| 76.18
|
CN1CC(CCC#N)C1S(N)(=O)=O
|
CN1CC(CCC#N)C1S(N)(=O)=O
| true
|
CCCCC1CC(C)C1C(C)(C)C
|
C1CNC1
| 203.267
| 47.8622
| -0.53362
| 4
| 1
| 26
| 87.19
|
COC1C2C1C(C)C1OS(=O)(=O)C21
|
COC1C2C(C)C3OS(=O)(=O)C3C12
| false
|
CCC1C2C(C)C3CC(C)(C)C3C12
|
O=S1(=O)OC2CC3CC3C21
| 204.247
| 44.5218
| -0.0057
| 4
| 0
| 25
| 52.6
|
CCC1=NC(=NS1)C(ON=C)C=O
|
C=NOC(C=O)c1nsc(CC)n1
| false
|
CCCC(CC)C1CCC(CC)C1
|
c1ncsn1
| 199.235
| 48.726
| 0.9727
| 6
| 0
| 22
| 64.44
|
CCC12NC1S(=O)(=O)C1OC2C1O
|
CCC12NC1S(=O)(=O)C1OC2C1O
| true
|
CCC12CC1C(C)(C)C1CC2C1C
|
O=S1(=O)C2CC(O2)C2NC21
| 205.235
| 43.5333
| -1.4213
| 5
| 2
| 24
| 85.54
|
ON=CC#CCCC1=C(O)SC=C1
|
ON=CC#CCCc1ccsc1O
| false
|
CCCCCCCC1CCCC1C
|
c1ccsc1
| 195.243
| 52.3593
| 1.8497
| 4
| 2
| 22
| 52.82
|
COCC1=C(Cl)C=CC=C1C(N)=N
|
COCc1c(Cl)cccc1C(=N)N
| false
|
CCCC1C(C)CCCC1C(C)C
|
c1ccccc1
| 198.653
| 53.1811
| 1.77047
| 2
| 2
| 24
| 59.1
|
CNCC(C)N=C1N(O)SC=C1Cl
|
CNCC(C)N=c1c(Cl)csn1O
| false
|
CCCC(C)CC1C(C)CCC1C
|
N=c1ccs[nH]1
| 221.713
| 53.4552
| 0.9489
| 5
| 2
| 25
| 49.55
|
OC1(C#N)C2CNC2C(=C)S1(=O)=O
|
C=C1C2NCC2C(O)(C#N)S1(=O)=O
| false
|
CCC1(C)C2CCC2C(C)C1(C)C
|
C=C1C2NCC2CS1(=O)=O
| 200.219
| 43.9033
| -1.27132
| 5
| 2
| 21
| 90.19
|
CC12C=CC(C=CCC=C1)S2(=O)=O
|
CC12C=CCC=CC(C=C1)S2(=O)=O
| false
|
CC12CCCCCC(CC1)C2(C)C
|
O=S1(=O)C2C=CCC=CC1C=C2
| 196.271
| 53.1498
| 1.6144
| 2
| 0
| 25
| 34.14
|
NC(=O)CCC1=NC(CO)=C(O)S1
|
NC(=O)CCc1nc(CO)c(O)s1
| false
|
CCC1CC(CCC(C)C)CC1C
|
c1cscn1
| 202.235
| 47.217
| -0.2411
| 5
| 3
| 23
| 96.44
|
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