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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NN=CC1=C(C2CCN2)C(Cl)=CS1
|
NN=Cc1scc(Cl)c1C1CCN1
| false
|
CCCC1CCC(C)C1C1CCC1
|
c1cc(C2CCN2)cs1
| 215.709
| 56.4711
| 1.7285
| 4
| 2
| 23
| 50.41
|
CN1OC2CC2(O)C(C=C)S1(=O)=O
|
C=CC1C2(O)CC2ON(C)S1(=O)=O
| false
|
CCC1C(C)(C)C(C)CC2CC21C
|
O=S1(=O)CC2CC2ON1
| 205.235
| 45.1076
| -0.7488
| 4
| 1
| 24
| 66.84
|
CCCC1=CC(O)C2=C(C)SC=C12
|
CCCC1=CC(O)c2c1csc2C
| false
|
CCCC1CC(C)C2C(C)CCC12
|
C1=Cc2cscc2C1
| 194.299
| 56.9008
| 3.28702
| 2
| 1
| 27
| 20.23
|
CNCC1(C)ON(CS1(=O)=O)C=O
|
CNCC1(C)ON(C=O)CS1(=O)=O
| false
|
CCCC1(C)CC(CC)CC1(C)C
|
O=S1(=O)CNOC1
| 208.239
| 45.1065
| -1.3021
| 5
| 1
| 25
| 75.71
|
ON=CC12CC(CC=CC1)S2(=O)=O
|
O=S1(=O)C2CC=CCC1(C=NO)C2
| false
|
CCCC12CCCCC(C1)C2(C)C
|
O=S1(=O)C2CC=CCC1C2
| 201.247
| 48.7083
| 0.7223
| 4
| 1
| 24
| 66.73
|
NC(C=C)C1(CO1)C1=CC=C(O)S1
|
C=CC(N)C1(c2ccc(O)s2)CO1
| false
|
CCC(C)C1(C2CCC(C)C2)CC1
|
c1csc(C2CO2)c1
| 197.259
| 51.7862
| 1.1925
| 4
| 2
| 24
| 58.78
|
NCC=C1COC(=C)S(=O)(=O)N1O
|
C=C1OCC(=CCN)N(O)S1(=O)=O
| false
|
CCCC1CCC(C)C(C)(C)C1C
|
C=C1COC(=C)S(=O)(=O)N1
| 206.223
| 44.7747
| -0.6486
| 5
| 2
| 23
| 92.86
|
CC1ONS(=O)(=O)CC=C(C)C1N
|
CC1=CCS(=O)(=O)NOC(C)C1N
| false
|
CC1CCC(C)(C)CCC(C)C1C
|
O=S1(=O)CC=CCCON1
| 206.267
| 49.2019
| -0.4869
| 4
| 2
| 27
| 81.42
|
C=COC=CNS(=O)(=O)CCC=O
|
C=COC=CNS(=O)(=O)CCC=O
| true
|
CCCCCCC(C)(C)CCCC
| 205.235
| 48.0255
| 0.1261
| 4
| 1
| 24
| 72.47
|
|
CC1(C)CCC2CC2NS(=O)(=O)O1
|
CC1(C)CCC2CC2NS(=O)(=O)O1
| true
|
CC1(C)CCC2CC2CC(C)(C)C1
|
O=S1(=O)NC2CC2CCCO1
| 205.279
| 48.3485
| 0.7983
| 3
| 1
| 28
| 55.4
|
CCN1CC1(CN=CN)S(C)(=O)=O
|
CCN1CC1(CN=CN)S(C)(=O)=O
| true
|
CCCCC1(C(C)(C)C)CC1CC
|
C1CN1
| 205.283
| 52.3682
| -0.9502
| 4
| 1
| 28
| 75.53
|
CCOC1=CC(=O)C(C)(C)S1(=O)=O
|
CCOC1=CC(=O)C(C)(C)S1(=O)=O
| true
|
CCCC1CC(C)C(C)(C)C1(C)C
|
O=C1C=CS(=O)(=O)C1
| 204.247
| 47.7148
| 0.6404
| 4
| 0
| 25
| 60.44
|
NC1CC2=C(SC=C2O)C1(O)C=C
|
C=CC1(O)c2scc(O)c2CC1N
| false
|
CCC1(C)C(C)CC2C(C)CCC21
|
c1cc2c(s1)CCC2
| 197.259
| 51.757
| 0.7107
| 4
| 3
| 24
| 66.48
|
NCS(=O)(=O)NN=C1CC=CC1O
|
NCS(=O)(=O)NN=C1CC=CC1O
| true
|
CCC(C)(C)CCC1CCCC1C
|
N=C1CC=CC1
| 205.239
| 48.3087
| -1.5012
| 5
| 3
| 24
| 104.78
|
CC(O)=CC1=C2C(O)CC(O1)=C2Cl
|
CC(O)=Cc1oc2c(Cl)c1C(O)C2
| false
|
CC(C)CC1CC2CC(C)C1C2C
|
c1oc2cc1CC2
| 200.621
| 48.6616
| 2.4413
| 3
| 2
| 22
| 53.6
|
CC1C=CCN(C=CC#N)S1(=O)=O
|
CC1C=CCN(C=CC#N)S1(=O)=O
| true
|
CCCCC1CCCC(C)C1(C)C
|
O=S1(=O)CC=CCN1
| 198.247
| 48.9808
| 0.61378
| 3
| 0
| 23
| 61.17
|
N#CC1CCN2CC12C1=CC=CS1
|
N#CC1CCN2CC12c1cccs1
| false
|
CCC1CCC2CC12C1CCCC1
|
c1csc(C23CCCN2C3)c1
| 190.271
| 51.29
| 1.80248
| 3
| 0
| 23
| 26.8
|
CON1C2CN=CC2=CNNC1=S
|
CON1C(=S)NNC=C2C=NCC21
| false
|
CCC1C(C)CCCC2CCCC21
|
S=C1NNC=C2C=NCC2N1
| 198.251
| 52.9474
| -0.4206
| 4
| 2
| 23
| 48.89
|
CN(C)S(=O)(=O)C1(O)CC1C=NO
|
CN(C)S(=O)(=O)C1(O)CC1C=NO
| true
|
CCCC1CC1(C)C(C)(C)C(C)C
|
C1CC1
| 208.239
| 45.9421
| -0.9537
| 5
| 2
| 25
| 90.2
|
CCC(=C)C1=C2C3CC3CC2=NS1
|
C=C(CC)c1snc2c1C1CC1C2
| false
|
CCC(C)C1CCC2CC3CC3C21
|
c1snc2c1C1CC1C2
| 191.299
| 55.991
| 3.2259
| 2
| 0
| 26
| 12.89
|
CC1=CC2NCCON=C2S1(=O)=O
|
CC1=CC2NCCON=C2S1(=O)=O
| true
|
CC1CC2CCCCCC2C1(C)C
|
O=S1(=O)C=CC2NCCON=C21
| 202.235
| 47.8545
| -0.3795
| 5
| 1
| 23
| 67.76
|
CCC(C)(C=C)C1=C(OC)C=CS1
|
C=CC(C)(CC)c1sccc1OC
| false
|
CCC1CCCC1C(C)(CC)CC
|
c1ccsc1
| 196.315
| 58.711
| 3.6104
| 2
| 0
| 29
| 9.23
|
NCC=CCOC=CC1=CSN=C1
|
NCC=CCOC=Cc1cnsc1
| false
|
CCCCCCCCC1CCCC1
|
c1cnsc1
| 196.275
| 55.2944
| 1.6453
| 4
| 1
| 25
| 48.14
|
ClC1=COC2=C1CC(=C)CC(=O)C2
|
C=C1CC(=O)Cc2occ(Cl)c2C1
| false
|
CC1CC(C)CC2C(C)CCC2C1
|
C=C1CC(=O)Cc2occc2C1
| 196.633
| 49.89
| 2.547
| 2
| 0
| 22
| 30.21
|
CCC(N=C1SC=NN1O)C(C)C
|
CCC(N=c1scnn1O)C(C)C
| false
|
CCC(CC1CCCC1C)C(C)C
|
N=c1[nH]ncs1
| 201.295
| 51.7685
| 1.5172
| 5
| 1
| 28
| 50.41
|
CON1C2=C(NNC1=N)SC=C2C
|
CON1C(=N)NNc2scc(C)c21
| false
|
CCC1C(C)CCC2CCC(C)C21
|
N=C1NNc2sccc2N1
| 198.251
| 53.0291
| 1.28919
| 4
| 3
| 23
| 60.38
|
CCON=C1SN(OC)C(C)=C1O
|
CCON=c1sn(OC)c(C)c1O
| false
|
CCCCC1CC(CC)C(C)C1C
|
N=c1cc[nH]s1
| 204.251
| 48.4038
| 0.47422
| 6
| 1
| 25
| 55.98
|
CC(C)CCNC1=CC(SN1)=NO
|
CC(C)CCNc1cc(=NO)s[nH]1
| false
|
CCC1CCC(CCCC(C)C)C1
|
N=c1cc[nH]s1
| 201.295
| 53.9639
| 1.8241
| 4
| 3
| 28
| 60.41
|
CC(O)CN1C(C)CC2=CSN=C12
|
CC(O)CN1c2nscc2CC1C
| false
|
CC(C)CC1C(C)CC2CCCC21
|
c1snc2c1CCN2
| 198.291
| 54.3068
| 1.2749
| 4
| 1
| 27
| 36.36
|
NC1C(O)C2OC=C3NC(=S)NC123
|
NC1C(O)C2OC=C3NC(=S)NC312
| false
|
CC1CC2CCC3C(C)C(C)C23C1
|
S=C1NC2=COC3CCC23N1
| 199.235
| 48.5386
| -1.8551
| 4
| 4
| 22
| 79.54
|
OC(CC1=CSC2=C1C=CO2)C=C
|
C=CC(O)Cc1csc2occc12
| false
|
CCC(C)CC1CCC2CCCC21
|
c1cc2ccsc2o1
| 194.255
| 53.9988
| 2.5837
| 3
| 1
| 23
| 33.37
|
OC1=C(SC=N1)C(=N)N1CC1C=C
|
C=CC1CN1C(=N)c1scnc1O
| false
|
CCC1CC1C(C)C1CCCC1C
|
N=C(c1cncs1)N1CC1
| 195.247
| 51.2985
| 1.04427
| 4
| 2
| 22
| 59.98
|
CCC1=NON(C(=S)N(C)C)C1=O
|
CCc1non(C(=S)N(C)C)c1=O
| false
|
CCC1CCC(C(C)C(C)C)C1C
|
O=c1cno[nH]1
| 201.251
| 51.824
| 0.0933
| 5
| 0
| 24
| 51.27
|
CC1(CC(=N)NS1(=O)=O)C(=C)C=O
|
C=C(C=O)C1(C)CC(=N)NS1(=O)=O
| false
|
CCC(C)C1(C)CC(C)CC1(C)C
|
N=C1CCS(=O)(=O)N1
| 202.235
| 48.0082
| -0.19943
| 4
| 2
| 23
| 87.09
|
CC1(CON2N=CC(Cl)=C12)OC=O
|
CC1(OC=O)COn2ncc(Cl)c21
| false
|
CCCC1(C)CCC2CCC(C)C21
|
c1cc2n(n1)OCC2
| 202.597
| 43.185
| 0.3669
| 5
| 0
| 20
| 53.35
|
CN=C1NSC(OC2=CCOC2)=N1
|
CN=c1nc(OC2=CCOC2)s[nH]1
| false
|
CCC1CCC(CC2CCCC2)C1
|
N=c1nc(OC2=CCOC2)s[nH]1
| 199.235
| 47.4817
| 0.2946
| 5
| 1
| 22
| 59.5
|
NC1CC2CN2C1C1=CSC(=N)N1
|
N=c1[nH]c(C2C(N)CC3CN32)cs1
| false
|
CC1CCC(C2C(C)CC3CC32)C1
|
N=c1[nH]c(C2CCC3CN32)cs1
| 196.279
| 50.3518
| 0.01197
| 4
| 3
| 25
| 68.67
|
CCCON=C(C#C)C1=NN=CS1
|
C#CC(=NOCCC)c1nncs1
| false
|
CCCCCC(CC)C1CCCC1
|
c1nncs1
| 195.247
| 51.522
| 1.302
| 5
| 0
| 22
| 47.37
|
CCN1C2CC(C)C2NN(C)C1=S
|
CCN1C(=S)N(C)NC2C(C)CC21
| false
|
CCC1C(C)C(C)CC2C(C)CC21
|
S=C1NNC2CCC2N1
| 199.323
| 57.2337
| 0.8202
| 2
| 1
| 30
| 18.51
|
CCOS(=O)(=O)C(C)COC(C)=O
|
CCOS(=O)(=O)C(C)COC(C)=O
| true
|
CCCC(C)(C)C(C)CCC(C)C
| 210.251
| 46.6408
| 0.3043
| 5
| 0
| 27
| 69.67
|
|
CCOC=CC(=O)C(C)S(C)(=O)=O
|
CCOC=CC(=O)C(C)S(C)(=O)=O
| true
|
CCCCCC(C)C(C)C(C)(C)C
| 206.263
| 50.0788
| 0.5388
| 4
| 0
| 27
| 60.44
|
|
CC1(CC(O1)C=C)C1=CSNC1=O
|
C=CC1CC(C)(c2cs[nH]c2=O)O1
| false
|
CCC1CC(C)(C2CCCC2C)C1
|
O=c1[nH]scc1C1CCO1
| 197.259
| 51.9787
| 1.6265
| 3
| 1
| 24
| 42.09
|
O=CC1OC2(CC(C2)S1(=O)=O)C#C
|
C#CC12CC(C1)S(=O)(=O)C(C=O)O2
| false
|
CCC1CC2(CC)CC(C2)C1(C)C
|
O=S1(=O)COC2CC1C2
| 200.215
| 44.4428
| -0.5092
| 4
| 0
| 21
| 60.44
|
CCN1C(C)C(=O)CN=CNC1=S
|
CCN1C(=S)NC=NCC(=O)C1C
| false
|
CCC1C(C)CCCCC(C)C1C
|
O=C1CN=CNC(=S)NC1
| 199.279
| 55.9417
| 0.1823
| 3
| 1
| 26
| 44.7
|
NC1(CCC=C)CN2C1=CSC2=N
|
C=CCCC1(N)Cn2c1csc2=N
| false
|
CCCCC1(C)CC2C(C)CCC21
|
N=c1scc2n1CC2
| 195.291
| 53.4601
| 1.16287
| 4
| 2
| 26
| 54.8
|
NC1=CNC(=O)C(=O)C2=CSC=C12
|
Nc1c[nH]c(=O)c(=O)c2cscc12
| false
|
CC1CCC(C)C2CCCC2C1C
|
O=c1[nH]ccc2cscc2c1=O
| 194.215
| 53.1281
| 0.532
| 4
| 2
| 19
| 75.95
|
CC1N2CCC1(N)C1=C2OC=C1Cl
|
CC1N2CCC1(N)c1c(Cl)coc12
| false
|
CC1CCC2C3CCC(C)(C3C)C12
|
c1cc2c(o1)N1CCC2C1
| 198.653
| 51.0084
| 1.6992
| 3
| 1
| 24
| 42.4
|
CC#CC1(C)CCC(C)OS1(=O)=O
|
CC#CC1(C)CCC(C)OS1(=O)=O
| true
|
CCCC1(C)CCC(C)CC1(C)C
|
O=S1(=O)CCCCO1
| 202.275
| 50.5558
| 1.2971
| 3
| 0
| 27
| 43.37
|
CC1=CC2=C(S1)C1C=CC2CC=C1
|
Cc1cc2c(s1)C1C=CCC2C=C1
| false
|
CC1CC2C3CCCC(CC3)C2C1
|
C1=CC2C=CC(C1)c1ccsc12
| 188.295
| 57.435
| 3.75342
| 1
| 0
| 25
| 0
|
COS(=O)(=O)C1OC2(CO)CC1C2
|
COS(=O)(=O)C1OC2(CO)CC1C2
| true
|
CCC12CC(C1)C(C(C)(C)CC)C2
|
C1OC2CC1C2
| 208.235
| 43.3426
| -0.54
| 5
| 1
| 25
| 72.83
|
C1CC=C2C(C1)OCC1=C2SN=N1
|
C1=C2c3snnc3COC2CCC1
| false
|
C1CCC2C(C1)CCC1CCCC12
|
C1=C2c3snnc3COC2CCC1
| 194.259
| 50.314
| 2.0042
| 4
| 0
| 23
| 35.01
|
C=NNC(=O)CN1CCCNC1=S
|
C=NNC(=O)CN1CCCNC1=S
| true
|
CCCC(C)CC1CCCCC1C
|
S=C1NCCCN1
| 200.267
| 54.4824
| -0.7016
| 3
| 2
| 25
| 56.73
|
O=C1OC2CC11CC2=CS(=O)(=O)O1
|
O=C1OC2CC13CC2=CS(=O)(=O)O3
| false
|
CC1CC2CC13CC2CC(C)(C)C3
|
O=C1OC2CC13CC2=CS(=O)(=O)O3
| 202.187
| 39.9328
| -0.3117
| 5
| 0
| 19
| 69.67
|
OC=C1N=C2N3CC3CN2S1(=O)=O
|
O=S1(=O)C(=CO)N=C2N3CC3CN21
| false
|
CCC1CC2C3CC3CC2C1(C)C
|
C=C1N=C2N3CC3CN2S1(=O)=O
| 201.207
| 44.2666
| -0.9575
| 5
| 1
| 20
| 72.98
|
C=CC1=CSC(=N)N1NCC1CN1
|
C=Cc1csc(=N)n1NCC1CN1
| false
|
CCC1CCC(C)C1CCC1CC1
|
N=c1sccn1NCC1CN1
| 196.279
| 54.2731
| 0.18737
| 5
| 3
| 25
| 62.75
|
NC1=NC(=CC2=C(O)SN=C12)C#N
|
N#Cc1cc2c(O)snc2c(N)n1
| false
|
CCC1CC(C)C2CCC(C)C2C1
|
c1cc2csnc2cn1
| 192.203
| 48.2072
| 0.85078
| 6
| 2
| 17
| 95.82
|
CC1=NNC(=S)NNC2(CC12)C=O
|
CC1=NNC(=S)NNC2(C=O)CC12
| false
|
CCC12CCC(C)CCC(C)C1C2
|
S=C1NN=CC2CC2NN1
| 198.251
| 52.0161
| -0.6978
| 4
| 3
| 23
| 65.52
|
COC1CC1C1=C(C)N=C(S1)C#C
|
C#Cc1nc(C)c(C2CC2OC)s1
| false
|
CCC1CC(C)C(C2CC2CC)C1
|
c1ncc(C2CC2)s1
| 193.271
| 52.941
| 1.93512
| 3
| 0
| 24
| 22.12
|
NC1CCC2N3SC(=O)C=C3C12O
|
NC1CCC2n3sc(=O)cc3C12O
| false
|
CC1CC2C3CCC(C)C3(C)C2C1
|
O=c1cc2n(s1)C1CCCC21
| 198.247
| 48.7222
| -0.2268
| 5
| 2
| 23
| 68.25
|
CC1C=CN(C1C1CO1)S(N)(=O)=O
|
CC1C=CN(S(N)(=O)=O)C1C1CO1
| false
|
CC1CCC(C(C)(C)C)C1C1CC1
|
C1=CNC(C2CO2)C1
| 204.251
| 46.7782
| -0.5773
| 3
| 1
| 25
| 75.93
|
C=NN1C2C(N=CNC2=C)S1(=O)=O
|
C=NN1C2C(=C)NC=NC2S1(=O)=O
| false
|
CCC1C2C(C)CCCC2C1(C)C
|
C=C1NC=NC2C1NS2(=O)=O
| 200.223
| 48.6515
| -0.9127
| 5
| 1
| 21
| 74.13
|
CC1C=CCC=NN=C2OC1=CS2
|
CC1C=CCC=NN=C2OC1=CS2
| true
|
CC1CCCCCCC2CCC1C2
|
C1=CCC2=CSC(=NN=CC1)O2
| 194.259
| 55.607
| 2.529
| 4
| 0
| 23
| 33.95
|
CC1CC(=C)CC1S(=O)(=O)C1CC1
|
C=C1CC(C)C(S(=O)(=O)C2CC2)C1
| false
|
CC1CC(C)C(C(C)(C)C2CC2)C1
|
C=C1CCC(S(=O)(=O)C2CC2)C1
| 200.303
| 53.2678
| 1.9183
| 2
| 0
| 29
| 34.14
|
N=C1SN=C2OCC(CC#C)NN12
|
C#CCC1COc2nsc(=N)n2N1
| false
|
CCCC1CCC2CCC(C)C2C1
|
N=c1snc2n1NCCO2
| 196.235
| 48.0524
| -0.24813
| 6
| 2
| 21
| 62.93
|
CC1OC2=CSC(C(C)=C)=C2C1=C
|
C=C(C)c1scc2c1C(=C)C(C)O2
| false
|
CC(C)C1CCC2CC(C)C(C)C21
|
C=C1COc2cscc21
| 192.283
| 58.151
| 3.5753
| 2
| 0
| 25
| 9.23
|
CC12C3C(=O)CC(CS1(=O)=O)C23O
|
CC12C3C(=O)CC(CS1(=O)=O)C32O
| false
|
CC1CC2CC(C)(C)C3(C)C1C23C
|
O=C1CC2CS(=O)(=O)C3C1C23
| 202.231
| 43.7456
| -0.8766
| 4
| 1
| 23
| 71.44
|
O=C1CC23CNC(=S)N2C2CC3C12
|
O=C1CC23CNC(=S)N2C2CC3C12
| true
|
CC1CC23CCC(C)C2C2CC3C12
|
O=C1CC23CNC(=S)N2C2CC3C12
| 194.259
| 50.1797
| -0.0936
| 2
| 1
| 23
| 32.34
|
CC(=C)C(=C(C)C)C1=C(C)N=CS1
|
C=C(C)C(=C(C)C)c1scnc1C
| false
|
CC(C)C(C(C)C)C1CCCC1C
|
c1cscn1
| 193.315
| 59.933
| 3.82102
| 2
| 0
| 28
| 12.89
|
NNC(=S)NC1=C(C#C)C(N)=CS1
|
C#Cc1c(N)csc1NC(=S)NN
| false
|
CCC(C)CC1CCC(C)C1CC
|
c1ccsc1
| 212.303
| 60.2102
| 0.4717
| 4
| 4
| 21
| 76.1
|
CC12CCS(=O)(=O)C(O)(CN1)C2=C
|
C=C1C2(C)CCS(=O)(=O)C1(O)CN2
| false
|
CC1C2(C)CCC(C)(C)C1(C)CC2
|
C=C1C2CCS(=O)(=O)C1CN2
| 203.263
| 48.9013
| -0.5884
| 4
| 2
| 26
| 66.4
|
OC1C=CN(CC=O)C(=S)NC1=N
|
N=C1NC(=S)N(CC=O)C=CC1O
| false
|
CCCC1CCC(C)C(C)CC1C
|
N=C1CC=CNC(=S)N1
| 199.235
| 51.3772
| -0.77273
| 4
| 3
| 22
| 76.42
|
CCN(C(=C)C#C)C(=S)NC(N)=S
|
C#CC(=C)N(CC)C(=S)NC(N)=S
| false
|
CCC(C)C(CC)C(C)CC(C)C
| 213.331
| 62.8721
| 0.5733
| 2
| 2
| 24
| 41.29
|
|
CNC1CCC2=CNSC2=NN=C1
|
CNC1C=NN=C2SNC=C2CC1
| false
|
CCC1CCCC2CCCC2CC1
|
C1=NN=C2SNC=C2CCC1
| 196.279
| 56.8184
| 0.8878
| 5
| 2
| 25
| 48.78
|
CCC1C(C=CC)N2C=C(Cl)C=C12
|
CC=CC1C(CC)c2cc(Cl)cn21
| false
|
CCCC1C(CC)C2CC(C)CC12
|
c1cc2n(c1)CC2
| 195.693
| 56.325
| 3.7659
| 1
| 0
| 27
| 4.93
|
CN1CCC(=C)C=NN(C=O)C1=S
|
C=C1C=NN(C=O)C(=S)N(C)CC1
| false
|
CCC1CCC(C)CCC(C)C1C
|
C=C1C=NNC(=S)NCC1
| 197.263
| 55.38
| 0.6072
| 3
| 0
| 24
| 35.91
|
NCC1=CCC2(CNC2)NS1(=O)=O
|
NCC1=CCC2(CNC2)NS1(=O)=O
| true
|
CCC1CCC2(CCC2)CC1(C)C
|
O=S1(=O)C=CCC2(CNC2)N1
| 203.267
| 49.4106
| -1.5059
| 4
| 3
| 26
| 84.22
|
CC=CC(C(C)N)C1=NSC(=O)S1
|
CC=CC(c1nsc(=O)s1)C(C)N
| false
|
CCCC(C(C)C)C1CCC(C)C1
|
O=c1scns1
| 216.331
| 57.4654
| 1.5717
| 5
| 1
| 25
| 55.98
|
NN1C(CNC1=S)C1(CO1)C1CO1
|
NN1C(=S)NCC1C1(C2CO2)CO1
| false
|
CC1CCC(C2(C3CC3)CC2)C1C
|
S=C1NCC(C2(C3CO3)CO2)N1
| 201.251
| 48.8381
| -1.4134
| 4
| 2
| 24
| 66.35
|
CC12OC1S(=O)(=O)N(N)C21CCC1
|
CC12OC1S(=O)(=O)N(N)C21CCC1
| true
|
CC1C(C)(C)C2CC2(C)C12CCC2
|
O=S1(=O)NC2(CCC2)C2OC21
| 204.251
| 44.8062
| -0.4568
| 4
| 1
| 25
| 75.93
|
CC1C(CO)CS(=O)(=O)CC1(C)O
|
CC1C(CO)CS(=O)(=O)CC1(C)O
| true
|
CCC1CC(C)(C)CC(C)(C)C1C
|
O=S1(=O)CCCCC1
| 208.279
| 49.0174
| -0.5896
| 4
| 2
| 29
| 74.6
|
COC=C1C(CC(=C)S1(=O)=O)C#N
|
C=C1CC(C#N)C(=COC)S1(=O)=O
| false
|
CCCC1C(CC)CC(C)C1(C)C
|
C=C1CCC(=C)S1(=O)=O
| 199.231
| 46.8718
| 0.94618
| 4
| 0
| 22
| 67.16
|
CC1=CC(=N)N(OC2=CSC=N2)O1
|
Cc1cc(=N)n(Oc2cscn2)o1
| false
|
CC1CC(C)C(CC2CCCC2)C1
|
N=c1ccon1Oc1cscn1
| 197.219
| 45.4297
| 1.16759
| 6
| 1
| 20
| 64.04
|
CNC1CC(C)S(=O)(=O)C(C1)C=O
|
CNC1CC(C)S(=O)(=O)C(C=O)C1
| false
|
CCC1CC(C)C(C)(C)C(CC)C1
|
O=S1(=O)CCCCC1
| 205.279
| 50.3155
| -0.261
| 4
| 1
| 28
| 63.24
|
CC(CNN=C1SNC=N1)=CC=C
|
C=CC=C(C)CNN=c1nc[nH]s1
| false
|
CCCC(C)CCCC1CCCC1
|
N=c1nc[nH]s1
| 196.279
| 53.9844
| 1.0088
| 4
| 2
| 25
| 53.07
|
NC1C2C(O)C1C1=NNC(=S)NC21
|
NC1C2C3=NNC(=S)NC3C1C2O
| false
|
CC1CCC2C(C1)C1C(C)C2C1C
|
S=C1NN=C2C3CC(C3)C2N1
| 198.251
| 51.0546
| -1.8635
| 4
| 4
| 23
| 82.67
|
NC(=O)N=C1OCC2=CC(Cl)=CN12
|
NC(=O)N=C1OCc2cc(Cl)cn21
| false
|
CC(C)CC1CCC2CC(C)CC12
|
N=C1OCc2cccn21
| 199.597
| 46.6474
| 0.9545
| 3
| 1
| 19
| 69.61
|
CC(C)C(=O)C1=NSC2=C1C=CS2
|
CC(C)C(=O)c1nsc2sccc12
| false
|
CC(C)C(C)C1CCC2CCCC21
|
c1cc2cnsc2s1
| 211.311
| 56.6655
| 3.1965
| 4
| 0
| 22
| 29.96
|
CNC1=C(Cl)C=C(CNN=C)N1O
|
C=NNCc1cc(Cl)c(NC)n1O
| false
|
CCCCC1CC(C)C(CC)C1C
|
c1cc[nH]c1
| 202.645
| 52.5619
| 1.1257
| 5
| 3
| 24
| 61.58
|
CC1N(C)C2CC(C2)N(C)S1(=O)=O
|
CC1N(C)C2CC(C2)N(C)S1(=O)=O
| true
|
CC1C2CC(C2)C(C)C(C)(C)C1C
|
O=S1(=O)CNC2CC(C2)N1
| 204.295
| 50.7178
| 0.0704
| 3
| 0
| 29
| 40.62
|
NC1=C2CC(C(=C)CC=C)C2=CS1
|
C=CCC(=C)C1Cc2c1csc2N
| false
|
CCCC(C)C1CC2C(C)CCC12
|
c1scc2c1CC2
| 191.299
| 59.1304
| 3.1023
| 2
| 1
| 26
| 26.02
|
CC1CCOCCC2=C(Cl)C1=NN2
|
CC1CCOCCc2[nH]nc1c2Cl
| false
|
CC1CCCCCC2CCC1C2C
|
c1c2n[nH]c1CCOCCC2
| 200.669
| 51.1527
| 2.1294
| 2
| 1
| 26
| 37.91
|
C=CC1CCC(CC2=CSN=C2)O1
|
C=CC1CCC(Cc2cnsc2)O1
| false
|
CCC1CCC(CC2CCCC2)C1
|
c1nscc1CC1CCCO1
| 195.287
| 53.91
| 2.4192
| 3
| 0
| 26
| 22.12
|
CC=C(CC=CS(=O)(=O)NO)C=C
|
C=CC(=CC)CC=CS(=O)(=O)NO
| false
|
CCC(CC)CCCC(C)(C)CC
| 203.263
| 51.553
| 1.3311
| 3
| 2
| 26
| 66.4
|
|
CC12NCC(C1O)C(=O)NS2(=O)=O
|
CC12NCC(C(=O)NS1(=O)=O)C2O
| false
|
CC1CC(C)(C)C2(C)CCC1C2C
|
O=C1NS(=O)(=O)C2CC1CN2
| 206.223
| 42.967
| -2.2575
| 5
| 3
| 23
| 95.5
|
CC1=C2N(C=C1O)S(=O)(=O)NC2=O
|
Cc1c(O)cn2c1C(=O)NS2(=O)=O
| false
|
CC1CC2C(C(C)CC2(C)C)C1C
|
O=C1NS(=O)(=O)n2cccc21
| 202.191
| 42.6178
| -0.66158
| 5
| 2
| 19
| 88.4
|
N1C=CC2=C3C=CSC3=CN2N=C1
|
C1=Cc2c3ccsc3cn2N=CN1
| false
|
C1CCC2CC3CCCC3C2CC1
|
C1=Cc2c3ccsc3cn2N=CN1
| 189.243
| 55.8747
| 2.0681
| 4
| 1
| 20
| 29.32
|
C=CC1=CC2=C(ONC(=O)CC2)S1
|
C=Cc1cc2c(s1)ONC(=O)CC2
| false
|
CCC1CC2CCC(C)CCC2C1
|
O=C1CCc2ccsc2ON1
| 195.243
| 51.5017
| 1.7473
| 3
| 1
| 22
| 38.33
|
CC1OC=CCC(OC=O)S1(=O)=O
|
CC1OC=CCC(OC=O)S1(=O)=O
| true
|
CCCC1CCCCC(C)C1(C)C
|
O=S1(=O)CCC=COC1
| 206.219
| 44.1608
| 0.1803
| 5
| 0
| 23
| 69.67
|
CN1C=CCOS(=O)(=O)NN=C1C
|
CC1=NNS(=O)(=O)OCC=CN1C
| false
|
CC1CCCCC(C)(C)CCC1C
|
O=S1(=O)NN=CNC=CCO1
| 205.239
| 48.0195
| -0.3701
| 5
| 1
| 24
| 71
|
C=C1NS(=O)(=O)C2ON=CCOC12
|
C=C1NS(=O)(=O)C2ON=CCOC12
| true
|
CC1CC(C)(C)C2CCCCCC12
|
C=C1NS(=O)(=O)C2ON=CCOC12
| 204.207
| 44.3005
| -0.8396
| 5
| 1
| 21
| 76.99
|
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