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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CCC23CC2CC=CN3C1=S
|
CN1CCC23CC2CC=CN3C1=S
| true
|
CC1CCC23CC2CCCC3C1C
|
S=C1NCCC23CC2CC=CN13
| 194.303
| 56.279
| 1.5849
| 1
| 0
| 27
| 6.48
|
CCOC(C(C)O)C1=NSC=C1O
|
CCOC(c1nscc1O)C(C)O
| false
|
CCCC(C(C)C)C1CCCC1C
|
c1cnsc1
| 203.263
| 49.8266
| 1.3071
| 5
| 2
| 26
| 62.58
|
OCC1COC2C3CS(=O)(=O)C2C13
|
O=S1(=O)CC2C3OCC(CO)C2C31
| false
|
CCC1CCC2C3CC(C)(C)C2C13
|
O=S1(=O)CC2C3CCOC2C31
| 204.247
| 44.8706
| -0.9633
| 4
| 1
| 25
| 63.6
|
OC1C=C2OC3(CC2CO3)S1(=O)=O
|
O=S1(=O)C(O)C=C2OC13CC2CO3
| false
|
CC1CC2CC3(CCC2C3)C1(C)C
|
O=S1(=O)CC=C2OC13CC2CO3
| 204.203
| 40.8846
| -0.6624
| 5
| 1
| 21
| 72.83
|
NCC1=CC(=NC=O)N=CC(Cl)=C1
|
NCc1cc(Cl)cnc(=NC=O)c1
| false
|
CCCC1CCC(C)CC(CC)C1
|
N=c1cccccn1
| 197.625
| 48.7654
| 0.2508
| 3
| 1
| 21
| 68.34
|
CC1OC2=C(SC(N)=N2)C(CN)=C1
|
CC1C=C(CN)c2sc(N)nc2O1
| false
|
CCC1CC(C)CC2CC(C)CC12
|
C1=Cc2scnc2OC1
| 197.263
| 53.6478
| 0.8483
| 5
| 2
| 24
| 74.16
|
NC1C(O)(CONS1(=O)=O)C1CN1
|
NC1C(O)(C2CN2)CONS1(=O)=O
| false
|
CC1C(C)(C)CCCC1(C)C1CC1
|
O=S1(=O)CC(C2CN2)CON1
| 209.227
| 42.7234
| -3.1613
| 6
| 4
| 24
| 123.59
|
CC1CC(C)(OC2=CSN=N2)C1C
|
CC1CC(C)(Oc2csnn2)C1C
| false
|
CC1CC(C)(CC2CCCC2)C1C
|
c1snnc1OC1CCC1
| 198.291
| 51.887
| 2.3515
| 4
| 0
| 27
| 35.01
|
CCC1=CSN=C1N1OCCC1=N
|
CCc1csnc1N1OCCC1=N
| false
|
CCC1CCCC1C1CCCC1C
|
N=C1CCON1c1ccsn1
| 197.263
| 52.2667
| 1.82447
| 4
| 1
| 24
| 49.21
|
CNC(=S)NCC(=O)C(O)C(C)C
|
CNC(=S)NCC(=O)C(O)C(C)C
| true
|
CCC(C)CCC(C)C(C)C(C)C
| 204.295
| 55.5122
| -0.3337
| 3
| 3
| 29
| 61.36
|
|
CC1OC=CCN2SC(O1)=CC2=N
|
CC1OC=CCn2sc(cc2=N)O1
| false
|
CC1CCCCC2CC(C1)CC2C
|
N=c1cc2sn1CC=COCO2
| 198.247
| 48.4787
| 1.29777
| 5
| 1
| 23
| 47.24
|
NC1C(NN2C1=CC(Cl)=C2N)C#C
|
C#CC1Nn2c(cc(Cl)c2N)C1N
| false
|
CCC1CC2C(C)C(C)CC2C1C
|
c1cc2n(c1)NCC2
| 196.641
| 52.7645
| 0.2824
| 4
| 3
| 22
| 69
|
CC1=CC=CC2=C1C=C(S2)C=CO
|
Cc1cccc2sc(C=CO)cc12
| false
|
CCCC1CC2CCCC(C)C2C1
|
c1ccc2sccc2c1
| 190.267
| 58.2248
| 3.73842
| 2
| 1
| 23
| 20.23
|
CCNC(C)(C)C1=CN(C)C=C1Cl
|
CCNC(C)(C)c1cn(C)cc1Cl
| false
|
CCCC(C)(C)C1CC(C)CC1C
|
c1cc[nH]c1
| 200.713
| 57.1257
| 2.5231
| 2
| 1
| 30
| 16.96
|
CC1(C)C(C=O)C(O)C1S(N)(=O)=O
|
CC1(C)C(C=O)C(O)C1S(N)(=O)=O
| true
|
CCC1C(C)C(C(C)(C)C)C1(C)C
|
C1CCC1
| 207.251
| 46.237
| -1.1407
| 4
| 2
| 26
| 97.46
|
C=CCN=C1SN2N=CC(=C)C2=N1
|
C=CCN=c1nc2c(=C)cnn2s1
| false
|
CCCCC1CC2CCC(C)C2C1
|
C=c1cnn2sc(=N)nc12
| 192.247
| 52.231
| 0.0067
| 5
| 0
| 21
| 42.55
|
CC=C1NS(=O)(=O)C2(N)CC1C2N
|
CC=C1NS(=O)(=O)C2(N)CC1C2N
| true
|
CCC1CC(C)(C)C2(C)CC1C2C
|
C=C1NS(=O)(=O)C2CC1C2
| 203.267
| 48.8133
| -1.1746
| 4
| 3
| 26
| 98.21
|
NC1=CC(=CS1)C(=N)N1CCC=C1
|
N=C(c1csc(N)c1)N1C=CCC1
| false
|
CC1CCC(C(C)C2CCCC2)C1
|
N=C(c1ccsc1)N1C=CCC1
| 193.275
| 56.0231
| 1.87507
| 3
| 2
| 24
| 53.11
|
CC1C(C=C)C2C3CS(=O)(=O)C2N13
|
C=CC1C2C3CS(=O)(=O)C2N3C1C
| false
|
CCC1C(C)C2C3CC(C)(C)C2C13
|
O=S1(=O)CC2C3CCN2C31
| 199.275
| 49.8408
| 0.2456
| 3
| 0
| 26
| 37.38
|
CC1CC(CN2C=CSC2=N)N1C
|
CC1CC(Cn2ccsc2=N)N1C
| false
|
CC1CCCC1CC1CC(C)C1C
|
N=c1sccn1CC1CCN1
| 197.307
| 53.7937
| 1.12167
| 4
| 1
| 28
| 32.02
|
CCCC(C=O)N1C2CC2NC1=S
|
CCCC(C=O)N1C(=S)NC2CC21
| false
|
CCCC(CC)C1C(C)CC2CC21
|
S=C1NC2CC2N1
| 198.291
| 54.5257
| 0.685
| 2
| 1
| 27
| 32.34
|
NCC(N)S(=O)(=O)NCCC1CC1
|
NCC(N)S(=O)(=O)NCCC1CC1
| true
|
CCC(C)C(C)(C)CCCC1CC1
|
C1CC1
| 207.299
| 51.2933
| -1.0506
| 4
| 3
| 30
| 98.21
|
CC1COC2CC12C1=CSN=C1N
|
CC1COC2CC12c1csnc1N
| false
|
CC1CCCC1C12CC1CCC2C
|
c1nscc1C12CCOC1C2
| 196.275
| 51.7254
| 1.4017
| 4
| 1
| 25
| 48.14
|
CC(C)C12CC3OC1C(O2)S3(=O)=O
|
CC(C)C12CC3OC1C(O2)S3(=O)=O
| true
|
CC(C)C12CC3CC1C(C2)C3(C)C
|
O=S1(=O)C2CC3OC1C3O2
| 204.247
| 44.6398
| 0.2809
| 4
| 0
| 25
| 52.6
|
CCCC(N)C=NOCS(N)(=O)=O
|
CCCC(N)C=NOCS(N)(=O)=O
| true
|
CCCC(C)CCCCC(C)(C)C
| 209.271
| 50.4346
| -0.6378
| 5
| 2
| 28
| 107.77
|
|
O=S(=O)(C1=CN=CO1)C1=CSC=N1
|
O=S(=O)(c1cscn1)c1cnco1
| false
|
CC(C)(C1CCCC1)C1CCCC1
|
O=S(=O)(c1cscn1)c1cnco1
| 216.243
| 44.0688
| 0.9639
| 6
| 0
| 17
| 73.06
|
CC(ON=C1SC=CS1)C=CC=O
|
CC(C=CC=O)ON=c1sccs1
| false
|
CCCCC(C)CCC1CCCC1
|
N=c1sccs1
| 215.299
| 53.51
| 1.7855
| 5
| 0
| 22
| 38.66
|
CC1=C(C=CS1)C1=CC(C)(C)NC1
|
Cc1sccc1C1=CC(C)(C)NC1
| false
|
CC1CCCC1C1CCC(C)(C)C1
|
C1=C(c2ccsc2)CNC1
| 193.315
| 59.1147
| 2.82172
| 2
| 1
| 28
| 12.03
|
N=CN1SC(=O)C(CC#CC#N)=C1
|
N#CC#CCc1cn(C=N)sc1=O
| false
|
CCCCCC1CC(CC)CC1C
|
O=c1cc[nH]s1
| 191.215
| 49.8537
| 0.43445
| 5
| 1
| 18
| 69.64
|
ON1SN=C(OC=CCC#C)C1=N
|
C#CCC=COc1nsn(O)c1=N
| false
|
CCCCCCC1CCC(C)C1C
|
N=c1cns[nH]1
| 197.219
| 46.3612
| 0.57717
| 6
| 2
| 20
| 71.13
|
CCN=C(NC)C1=C(SC=N1)C#C
|
C#Cc1scnc1C(=NCC)NC
| false
|
CCCC(CC)C1CCCC1CC
|
c1cscn1
| 193.275
| 56.1867
| 1.1103
| 3
| 1
| 24
| 37.28
|
CC1=CC2C(C1)C(=O)NC(=S)N2N
|
CC1=CC2C(C1)C(=O)NC(=S)N2N
| true
|
CC1CC2C(C)CC(C)C(C)C2C1
|
O=C1NC(=S)NC2C=CCC12
| 197.263
| 52.4191
| -0.0884
| 3
| 2
| 24
| 58.36
|
OC1CCN(C1)C1=C(C=CS1)C#N
|
N#Cc1ccsc1N1CCC(O)C1
| false
|
CCC1CCCC1C1CCC(C)C1
|
c1csc(N2CCCC2)c1
| 194.259
| 51.8708
| 1.19078
| 4
| 1
| 23
| 47.26
|
CC1C(NC2=NNC=C2Cl)C1C#N
|
CC1C(C#N)C1Nc1n[nH]cc1Cl
| false
|
CCC1C(C)C1CC1CCCC1C
|
c1cc(NC2CC2)n[nH]1
| 196.641
| 49.2754
| 1.63308
| 3
| 2
| 22
| 64.5
|
COC12COC3C(NC13C)S2(=O)=O
|
COC12COC3C(NC31C)S2(=O)=O
| false
|
CCC12CCC3C(CC31C)C2(C)C
|
O=S1(=O)C2COC3C2NC31
| 205.235
| 43.7285
| -1.1557
| 5
| 1
| 24
| 64.63
|
CC1CC2NC2C(=C)C2=C1SN=N2
|
C=C1c2nnsc2C(C)CC2NC12
| false
|
CC1CC2CC2C(C)C2CCCC12
|
C=C1c2nnsc2CCC2NC12
| 193.275
| 52.6867
| 1.3989
| 4
| 1
| 24
| 47.72
|
NC(=N)N(C=O)S(=O)(=O)C1COC1
|
N=C(N)N(C=O)S(=O)(=O)C1COC1
| false
|
CCC(C(C)C)C(C)(C)C1CCC1
|
C1COC1
| 207.211
| 43.3439
| -1.93313
| 5
| 2
| 22
| 113.55
|
CNC(=S)N1CC1C1OC1CCN
|
CNC(=S)N1CC1C1OC1CCN
| true
|
CCCC1CC1C1CC1C(C)CC
|
C1NC1C1CO1
| 201.295
| 54.4841
| -0.7089
| 3
| 2
| 28
| 53.59
|
CC(C)N1C(N)=NC(=N)C(Cl)=C1C
|
Cc1c(Cl)c(=N)nc(N)n1C(C)C
| false
|
CC(C)C1C(C)CC(C)C(C)C1C
|
N=c1cc[nH]cn1
| 200.673
| 52.6261
| 1.48749
| 4
| 2
| 26
| 67.69
|
COC=CC(CO)CC1=NSC=N1
|
COC=CC(CO)Cc1ncsn1
| false
|
CCCCC(CC)CC1CCCC1
|
c1ncsn1
| 200.263
| 50.3378
| 0.8492
| 5
| 1
| 25
| 55.24
|
CC12CCOC1C(N)C1=C2C=CS1
|
CC12CCOC1C(N)c1sccc12
| false
|
CC1C2CCCC2C2(C)CCCC12
|
c1cc2c(s1)CC1OCCC21
| 195.287
| 52.9564
| 1.8081
| 3
| 1
| 26
| 35.25
|
NC1=C2OC(C#N)(C3CC3)C2=CS1
|
N#CC1(C2CC2)Oc2c1csc2N
| false
|
CCC1(C2CC2)CC2C(C)CCC21
|
c1scc2c1OC2C1CC1
| 192.243
| 49.3744
| 1.85158
| 4
| 1
| 21
| 59.04
|
CC(C)(C#N)C(=C)C1=NSC(O)=C1
|
C=C(c1cc(O)sn1)C(C)(C)C#N
| false
|
CCC(C)(C)C(C)C1CCC(C)C1
|
c1cnsc1
| 194.259
| 52.2068
| 2.41168
| 4
| 1
| 23
| 56.91
|
CC1OCC2(CN)C1COS2(=O)=O
|
CC1OCC2(CN)C1COS2(=O)=O
| true
|
CCC12CCC(C)C1CCC2(C)C
|
O=S1(=O)OCC2COCC21
| 207.251
| 45.5612
| -0.9212
| 5
| 1
| 26
| 78.62
|
CC(OC1=NC(C)=CS1(=O)=O)C=C
|
C=CC(C)OC1=NC(C)=CS1(=O)=O
| false
|
CCC(C)CC1CC(C)CC1(C)C
|
O=S1(=O)C=CN=C1
| 201.247
| 50.8558
| 1.2232
| 4
| 0
| 24
| 55.73
|
CC1=NC=C(S1)C1=NC(N)=C(O)O1
|
Cc1ncc(-c2nc(N)c(O)o2)s1
| false
|
CC1CCC(C2CC(C)C(C)C2)C1
|
c1coc(-c2cncs2)n1
| 197.219
| 48.4252
| 1.39432
| 6
| 2
| 20
| 85.17
|
CC1(C)C(N)CCOS(=O)(=O)C1O
|
CC1(C)C(N)CCOS(=O)(=O)C1O
| true
|
CC1CCCC(C)(C)C(C)C1(C)C
|
O=S1(=O)CCCCCO1
| 209.267
| 47.252
| -0.5916
| 5
| 2
| 28
| 89.62
|
O=C1CC2OS(=O)(=O)C3C(C=C2)C13
|
O=C1CC2C=CC3C1C3S(=O)(=O)O2
| false
|
CC1CC2CCC3C1C3C(C)(C)C2
|
O=C1CC2C=CC3C1C3S(=O)(=O)O2
| 200.215
| 43.3248
| -0.1414
| 4
| 0
| 21
| 60.44
|
C#CC1=CSC(N=CN2CCC2)=N1
|
C#Cc1csc(N=CN2CCC2)n1
| false
|
CCC1CCC(CCC2CCC2)C1
|
C(=Nc1nccs1)N1CCC1
| 191.259
| 54.391
| 1.4899
| 3
| 0
| 22
| 28.49
|
CCC12OCC(OC1CO)S2(=O)=O
|
CCC12OCC(OC1CO)S2(=O)=O
| true
|
CCC1CC2CCC1(CC)C2(C)C
|
O=S1(=O)C2COC1CO2
| 208.235
| 43.6406
| -0.7451
| 5
| 1
| 25
| 72.83
|
CCC(C)OC=CC1=CNSC1=N
|
CCC(C)OC=Cc1c[nH]sc1=N
| false
|
CCC(C)CCCC1CCCC1C
|
N=c1cc[nH]s1
| 198.291
| 54.3964
| 2.34147
| 3
| 2
| 27
| 48.87
|
CC12NC1C(=CCN)C1=CSC=C21
|
CC12NC1C(=CCN)c1cscc12
| false
|
CCCC1C2CCCC2C2(C)CC12
|
C=C1c2cscc2C2NC12
| 192.287
| 55.6261
| 1.2908
| 3
| 2
| 25
| 47.96
|
OS(=O)(=O)CCC=C1COC(=C)C1
|
C=C1CC(=CCCS(=O)(=O)O)CO1
| false
|
CC1CCC(CCCC(C)(C)C)C1
|
C=C1COC(=C)C1
| 204.247
| 48.8246
| 1.1247
| 3
| 1
| 25
| 63.6
|
O=C1CNC(=S)N1C1(CC1)C1CN1
|
O=C1CNC(=S)N1C1(C2CN2)CC1
| false
|
CC1CCC(C)C1C1(C2CC2)CC1
|
O=C1CNC(=S)N1C1(C2CN2)CC1
| 197.263
| 51.2024
| -0.7925
| 3
| 2
| 24
| 54.28
|
CC1CC=CC(C)N2N=CSC2=N1
|
CC1CC=CC(C)N2N=CSC2=N1
| true
|
CC1CCCC(C)C2CCCC2C1
|
C1=CCN2N=CSC2=NCC1
| 195.291
| 58.038
| 2.0714
| 4
| 0
| 26
| 27.96
|
CC1C(O)C1C1=C(O)SN=C1C#C
|
C#Cc1nsc(O)c1C1C(C)C1O
| false
|
CCC1CCC(C)C1C1C(C)C1C
|
c1nscc1C1CC1
| 195.243
| 49.6256
| 0.9242
| 4
| 2
| 22
| 53.35
|
COC1=C(C#C)C(C)OCS1(=O)=O
|
C#CC1=C(OC)S(=O)(=O)COC1C
| false
|
CCC1C(C)CCC(C)(C)C1CC
|
O=S1(=O)C=CCOC1
| 202.231
| 47.2018
| 0.2686
| 4
| 0
| 23
| 52.6
|
CC1CC2=C(CS(=O)(=O)N2)C(=O)O1
|
CC1CC2=C(CS(=O)(=O)N2)C(=O)O1
| true
|
CC1CC(C)C2CC(C)(C)CC2C1
|
O=C1OCCC2=C1CS(=O)(=O)N2
| 203.219
| 44.1195
| -0.4911
| 4
| 1
| 22
| 72.47
|
ONC(=S)N1C2CC1C(=C)CC2=C
|
C=C1CC(=C)C2CC1N2C(=S)NO
| false
|
CCC(C)C1C2CC1C(C)CC2C
|
C=C1CC(=C)C2CC1N2
| 196.275
| 54.4492
| 1.2091
| 2
| 2
| 25
| 35.5
|
O=S1(=O)OC=CC=NNC2CC1C2
|
O=S1(=O)OC=CC=NNC2CC1C2
| true
|
CC1(C)CCCCCCC2CC1C2
|
O=S1(=O)OC=CC=NNC2CC1C2
| 202.235
| 47.5825
| -0.0335
| 5
| 1
| 23
| 67.76
|
CC(N)C1NC(=S)N2CC12C1CC1
|
CC(N)C1NC(=S)N2CC12C1CC1
| true
|
CC(C)C1CC(C)C2CC12C1CC1
|
S=C1NCC2(C3CC3)CN12
| 197.307
| 55.3321
| 0.0547
| 2
| 2
| 28
| 41.06
|
CCCC1=C(SC=N1)C1OCC1N
|
CCCc1ncsc1C1OCC1N
| false
|
CCCC1CCCC1C1CCC1C
|
c1ncc(C2CCO2)s1
| 198.291
| 52.7774
| 1.4942
| 4
| 1
| 27
| 48.14
|
CN(OS(=O)(=O)C(=C)C(N)=N)C=O
|
C=C(C(=N)N)S(=O)(=O)ON(C)C=O
| false
|
CCC(C)CC(C)(C)C(C)C(C)C
| 207.211
| 44.8859
| -1.21433
| 5
| 2
| 22
| 113.55
|
|
NN1C=C(Cl)C=C1C(O)(C=C)C=C
|
C=CC(O)(C=C)c1cc(Cl)cn1N
| false
|
CCC(C)(CC)C1CC(C)CC1C
|
c1cc[nH]c1
| 198.653
| 53.8832
| 1.4149
| 3
| 2
| 24
| 51.18
|
COC(=C)C1=CC(NC=O)=C(N)S1
|
C=C(OC)c1cc(NC=O)c(N)s1
| false
|
CCCC1CC(C(C)CC)CC1C
|
c1ccsc1
| 198.247
| 54.4611
| 1.5157
| 4
| 2
| 23
| 64.35
|
CC(C)(N)C(CC1CC1)NC(N)=S
|
CC(C)(N)C(CC1CC1)NC(N)=S
| true
|
CC(C)CC(CC1CC1)C(C)(C)C
|
C1CC1
| 201.339
| 59.3165
| 0.7256
| 2
| 3
| 32
| 64.07
|
NNC(=S)NCC1NCCC2OC12
|
NNC(=S)NCC1NCCC2OC12
| true
|
CCC(C)CCC1CCCC2CC12
|
C1CC2OC2CN1
| 202.283
| 52.9925
| -1.5465
| 4
| 4
| 27
| 74.64
|
CN(N1CC1)C(=S)N1CC(C1)C#N
|
CN(C(=S)N1CC(C#N)C1)N1CC1
| false
|
CCC1CC(C(C)C(C)C2CC2)C1
|
S=C(NN1CC1)N1CCC1
| 196.279
| 52.61
| -0.11092
| 3
| 0
| 25
| 33.28
|
CC12CN3CC3C1=CCCS2(=O)=O
|
CC12CN3CC3C1=CCCS2(=O)=O
| true
|
CC1(C)CCCC2C3CC3CC21C
|
O=S1(=O)CCC=C2C3CN3CC21
| 199.275
| 50.2528
| 0.1878
| 3
| 0
| 26
| 37.15
|
C=C1NC(=N)C(=N)N1C1=CSC=C1
|
C=C1NC(=N)C(=N)N1c1ccsc1
| false
|
CC1CC(C)C(C2CCCC2)C1C
|
C=C1NC(=N)C(=N)N1c1ccsc1
| 192.247
| 54.5271
| 1.58344
| 3
| 3
| 21
| 62.97
|
CC1CN(C)C1(C=C)S(=O)(=O)C#C
|
C#CS(=O)(=O)C1(C=C)C(C)CN1C
| false
|
CCC(C)(C)C1(CC)C(C)CC1C
|
C1CNC1
| 199.275
| 52.4748
| 0.4557
| 3
| 0
| 26
| 37.38
|
C=C1CC2(CC2C1=O)C1=CC=CS1
|
C=C1CC2(c3cccs3)CC2C1=O
| false
|
CC1CC2(C3CCCC3)CC2C1C
|
C=C1CC2(c3cccs3)CC2C1=O
| 190.267
| 52.868
| 2.5348
| 2
| 0
| 23
| 17.07
|
CC1C(N)C(N)=C(C)S(=O)(=O)N1O
|
CC1=C(N)C(N)C(C)N(O)S1(=O)=O
| false
|
CC1C(C)C(C)C(C)(C)C(C)C1C
|
O=S1(=O)C=CCCN1
| 207.255
| 46.8701
| -1.073
| 5
| 3
| 26
| 109.65
|
C=CC(=CCC=O)C1=CNC(=N)S1
|
C=CC(=CCC=O)c1c[nH]c(=N)s1
| false
|
CCCCC(CC)C1CCC(C)C1
|
N=c1[nH]ccs1
| 194.259
| 53.3794
| 1.71407
| 3
| 2
| 23
| 56.71
|
CCC1(CC1)ON=CNS(C)(=O)=O
|
CCC1(ON=CNS(C)(=O)=O)CC1
| false
|
CCC1(CCCCC(C)(C)C)CC1
|
C1CC1
| 206.267
| 49.8125
| 0.4381
| 4
| 1
| 27
| 67.76
|
O=S1(=O)NNC2CC1ON=CC=C2
|
O=S1(=O)NNC2C=CC=NOC1C2
| false
|
CC1(C)CCC2CCCCCC1C2
|
O=S1(=O)NNC2C=CC=NOC1C2
| 203.223
| 46.1012
| -0.919
| 5
| 2
| 22
| 79.79
|
CCCN(NC)S(=O)(=O)CNCC
|
CCCN(NC)S(=O)(=O)CNCC
| true
|
CCCCC(C)(C)C(CC)CCC
| 209.315
| 53.5202
| -0.2704
| 4
| 2
| 32
| 61.44
|
|
CC1(CC=C(C1)C1CN1)S(N)(=O)=O
|
CC1(S(N)(=O)=O)CC=C(C2CN2)C1
| false
|
CC(C)(C)C1(C)CCC(C2CC2)C1
|
C1=C(C2CN2)CCC1
| 202.279
| 50.6199
| -0.2744
| 3
| 2
| 27
| 82.1
|
OCS(=O)(=O)NNCC(=C)CC=C
|
C=CCC(=C)CNNS(=O)(=O)CO
| false
|
CCCC(C)CCCC(C)(C)CC
| 206.267
| 51.098
| -0.5075
| 4
| 3
| 27
| 78.43
|
|
CC1CC2C1OC1CC1OS2(=O)=O
|
CC1CC2C1OC1CC1OS2(=O)=O
| true
|
CC1CC2C1CC1CC1CC2(C)C
|
O=S1(=O)OC2CC2OC2CCC21
| 204.247
| 44.6398
| 0.2809
| 4
| 0
| 25
| 52.6
|
ON=CC(=O)CC1=C(N=CS1)C#N
|
N#Cc1ncsc1CC(=O)C=NO
| false
|
CCCC(C)CC1CCCC1CC
|
c1cscn1
| 195.203
| 45.8185
| 0.58638
| 6
| 1
| 18
| 86.34
|
C=C1COC2C3(NC(=S)NC123)C#N
|
C=C1COC2C3(C#N)NC(=S)NC123
| false
|
CCC12CC(C)CC13C(C)CCC23
|
C=C1COC2C3NC(=S)NC132
| 193.231
| 48.8244
| -0.56612
| 3
| 2
| 20
| 57.08
|
CCC1=C(SC(C)=N1)N(O)C(N)=N
|
CCc1nc(C)sc1N(O)C(=N)N
| false
|
CCC1CC(C)CC1C(C)C(C)C
|
c1cscn1
| 200.267
| 52.4086
| 1.10299
| 4
| 3
| 25
| 86.23
|
OCCCC(=O)C1=NN=C(S1)C=C
|
C=Cc1nnc(C(=O)CCCO)s1
| false
|
CCCCC(C)C1CCC(CC)C1
|
c1nncs1
| 198.247
| 50.6503
| 1.1363
| 5
| 1
| 23
| 63.08
|
CCN1N=C(C=C(Cl)C1=NC)C#C
|
C#Cc1cc(Cl)c(=NC)n(CC)n1
| false
|
CCC1CC(C)C(CC)C(CC)C1
|
N=c1cccn[nH]1
| 195.653
| 52.333
| 1.0682
| 3
| 0
| 23
| 30.18
|
C1OC23C1CCC2NC1=C3SC=C1
|
c1cc2c(s1)C13OCC1CCC3N2
| false
|
C1CC2CC3CCC4CCC43C2C1
|
c1cc2c(s1)C13OCC1CCC3N2
| 193.271
| 52.0837
| 2.1777
| 3
| 1
| 24
| 21.26
|
CNC1=C2C=CON2C(=O)C=C1Cl
|
CNc1c(Cl)cc(=O)n2occc12
| false
|
CCC1C(C)CC(C)C2CCCC12
|
O=c1cccc2ccon12
| 198.609
| 50.4897
| 1.5876
| 4
| 1
| 20
| 46.65
|
C=C(COC1=NN=CS1)C1CNC1
|
C=C(COc1nncs1)C1CNC1
| false
|
CC(CCC1CCCC1)C1CCC1
|
C=C(COc1nncs1)C1CNC1
| 197.263
| 50.9037
| 0.6925
| 5
| 1
| 24
| 47.04
|
CC1CC1C1=CCNS(=O)(=O)C1O
|
CC1CC1C1=CCNS(=O)(=O)C1O
| true
|
CC1CC1C1CCCC(C)(C)C1C
|
O=S1(=O)CC(C2CC2)=CCN1
| 203.263
| 48.2833
| -0.1798
| 3
| 2
| 26
| 66.4
|
NC1CC1C(NN=C)C1=CSC=N1
|
C=NNC(c1cscn1)C1CC1N
| false
|
CCCC(C1CCCC1)C1CC1C
|
c1nc(CC2CC2)cs1
| 196.279
| 53.6221
| 0.7366
| 5
| 2
| 25
| 63.3
|
CCNCCS(=O)(=O)NN(C)CC
|
CCNCCS(=O)(=O)NN(C)CC
| true
|
CCCCCC(C)(C)CC(C)CC
| 209.315
| 53.7702
| -0.618
| 4
| 2
| 32
| 61.44
|
|
NC1COCC2=NC(=CS2)C2CC12
|
NC1COCc2nc(cs2)C2CC12
| false
|
CC1CCCC2CCC(C2)C2CC12
|
c1sc2nc1C1CC1CCOC2
| 196.275
| 50.5934
| 1.1041
| 4
| 1
| 25
| 48.14
|
OC1=C2N(CC11CO1)C(=S)NC2=O
|
O=C1NC(=S)N2CC3(CO3)C(O)=C12
| false
|
CC1CC(C)C2C1CC1(CC1)C2C
|
O=C1NC(=S)N2CC3(C=C12)CO3
| 198.203
| 45.7845
| -0.7447
| 4
| 2
| 19
| 65.1
|
COCC(CO)C1=C(SN=N1)C=O
|
COCC(CO)c1nnsc1C=O
| false
|
CCCC(CC)C1CCCC1CC
|
c1csnn1
| 202.235
| 46.9993
| 0.0729
| 6
| 1
| 23
| 72.31
|
NCC1C2COC2C2=CSC(N)=C12
|
NCC1c2c(csc2N)C2OCC12
| false
|
CCC1C2CCC2C2CCC(C)C12
|
c1scc2c1CC1COC21
| 196.275
| 52.7098
| 1.0737
| 4
| 2
| 25
| 61.27
|
CNC1C=CN2C1C(=N)N(C)C2=S
|
CNC1C=CN2C(=S)N(C)C(=N)C12
| false
|
CCC1CCC2C(C)C(C)C(C)C12
|
N=C1NC(=S)N2C=CCC12
| 196.279
| 55.7024
| -0.02013
| 3
| 2
| 25
| 42.36
|
O=S1(=O)C2CC1C(NC2)C=CC#N
|
N#CC=CC1NCC2CC1S2(=O)=O
| false
|
CCCCC1CCC2CC1C2(C)C
|
O=S1(=O)C2CNCC1C2
| 198.247
| 47.6565
| -0.40632
| 4
| 1
| 23
| 69.96
|
NC1CC2CC1C1CC2OS1(=O)=O
|
NC1CC2CC1C1CC2OS1(=O)=O
| true
|
CC1CC2CC1C1CC2CC1(C)C
|
O=S1(=O)OC2CC1C1CCC2C1
| 203.263
| 46.3872
| -0.1592
| 4
| 1
| 26
| 69.39
|
NC1C23CC2N=CN3C=NS1(=O)=O
|
NC1C23CC2N=CN3C=NS1(=O)=O
| true
|
CC1C(C)(C)CCC2CCC3CC231
|
O=S1(=O)CC23CC2N=CN3C=N1
| 200.223
| 46.8542
| -1.5021
| 5
| 1
| 21
| 88.12
|
NC(=S)N(NC(=N)CO)C=CC=C
|
C=CC=CN(NC(=N)CO)C(N)=S
| false
|
CCCCC(CC(C)CC)C(C)C
| 200.267
| 55.9096
| -0.29413
| 3
| 4
| 25
| 85.37
|
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