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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC12CC3OC1C3C1=C2OC=C1Cl
|
NC12CC3OC1C3c1c(Cl)coc12
| false
|
CC1CCC2C1C1C3CC1C2(C)C3
|
c1cc2c(o1)C1CC3OC1C23
| 197.621
| 45.6024
| 1.3553
| 3
| 1
| 21
| 48.39
|
CC1=C2C3OCC3NC(=S)N2N=N1
|
Cc1nnn2c1C1OCC1NC2=S
| false
|
CC1CC2CCC2C2C(C)CCC12
|
S=C1NC2COC2c2cnnn21
| 196.235
| 48.3717
| -0.23738
| 5
| 1
| 21
| 51.97
|
NCC=CC1=NSC2=C1OC(=O)C2
|
NCC=Cc1nsc2c1OC(=O)C2
| false
|
CCCCC1CCC2CC(C)CC12
|
O=C1Cc2sncc2O1
| 196.231
| 49.5414
| 0.5765
| 5
| 1
| 21
| 65.21
|
COC(=C)C=CC1=NC(=N)N(O)S1
|
C=C(C=Cc1nc(=N)n(O)s1)OC
| false
|
CCC(C)CCC1CC(C)C(C)C1
|
N=c1ncs[nH]1
| 199.235
| 48.3262
| 0.83467
| 6
| 2
| 22
| 71.13
|
CN1C=NS(=O)(=O)C2C(C3CC3)N12
|
CN1C=NS(=O)(=O)C2C(C3CC3)N21
| false
|
CC1CCC(C)(C)C2C1C2C1CC1
|
O=S1(=O)N=CNN2C(C3CC3)C21
| 201.251
| 47.3138
| -0.3748
| 4
| 0
| 24
| 52.75
|
CON=C1C=C(Cl)C=CN1OC=C
|
C=COn1ccc(Cl)cc1=NOC
| false
|
CCCC1CCC(C)CC1CCC
|
N=c1cccc[nH]1
| 200.625
| 48.791
| 1.1757
| 4
| 0
| 22
| 35.75
|
CN1OC(C#CC=C)C(O)S1(=O)=O
|
C=CC#CC1ON(C)S(=O)(=O)C1O
| false
|
CCCCC1CC(C)C(C)(C)C1C
|
O=S1(=O)CCON1
| 203.219
| 45.5356
| -0.9304
| 4
| 1
| 22
| 66.84
|
COC1C2CCC3=C(C12)C(Cl)=CN3
|
COC1C2CCc3[nH]cc(Cl)c3C21
| false
|
CCC1C2CCC3CCC(C)C3C12
|
c1cc2c([nH]1)CCC1CC21
| 197.665
| 51.1517
| 2.3427
| 1
| 1
| 25
| 25.02
|
CC(=O)C1NC2=CSN=C2C=C1C
|
CC(=O)C1Nc2csnc2C=C1C
| false
|
CC(C)C1CC2CCCC2CC1C
|
C1=Cc2nscc2NC1
| 194.259
| 53.8567
| 1.9295
| 4
| 1
| 23
| 41.99
|
NN1C2CC2C=CCN=CNC1=S
|
NN1C(=S)NC=NCC=CC2CC21
| false
|
CC1CCCCCCC2CC2C1C
|
S=C1NC=NCC=CC2CC2N1
| 196.279
| 56.1541
| 0.0232
| 3
| 2
| 25
| 53.65
|
CN(C=O)N1C2C(O)C2N(C)C1=S
|
CN1C(=S)N(N(C)C=O)C2C(O)C21
| false
|
CCC(C)C1C(C)C(C)C2C(C)C12
|
S=C1NC2CC2N1
| 201.251
| 49.6098
| -1.3664
| 3
| 1
| 24
| 47.02
|
CON1N=CC(Cl)=C1CNCC=C
|
C=CCNCc1c(Cl)cnn1OC
| false
|
CCCCCC1C(C)CCC1CC
|
c1cn[nH]c1
| 201.657
| 51.6447
| 0.8705
| 4
| 1
| 25
| 39.08
|
NC(=S)NC(=O)OC12CC1C=CC2
|
NC(=S)NC(=O)OC12CC=CC1C2
| false
|
CC(C)CC(C)CC12CCCC1C2
|
C1=CC2CC2C1
| 198.247
| 50.9971
| 0.6748
| 3
| 2
| 23
| 64.35
|
CC1C=NOCCC2=C(C)C=C1S2
|
Cc1cc2sc1CCON=CC2C
| false
|
CC1CC2CC1CCCCCC2C
|
C1=NOCCc2ccc(s2)C1
| 195.287
| 55.619
| 2.71852
| 3
| 0
| 26
| 21.59
|
CC(CC#N)=CC1=C(CO)SC=N1
|
CC(=Cc1ncsc1CO)CC#N
| false
|
CCCC(C)CC1CCCC1CC
|
c1cscn1
| 194.259
| 51.9178
| 1.95238
| 4
| 1
| 23
| 56.91
|
C=C1C=NN=C2C1CC1=NSN=C21
|
C=C1C=NN=C2c3nsnc3CC12
| false
|
CC1CCCC2C1CC1CCCC12
|
C=C1C=NN=C2c3nsnc3CC12
| 190.231
| 51.272
| 1.0551
| 5
| 0
| 19
| 50.5
|
CN1C2CC3NC(C2C3=C)S1(=O)=O
|
C=C1C2CC3C1C(N2)S(=O)(=O)N3C
| false
|
CC1C2CC3C1C(C2)C(C)(C)C3C
|
C=C1C2CC3NS(=O)(=O)C(N2)C13
| 200.263
| 48.4295
| -0.4958
| 3
| 1
| 25
| 49.41
|
NC1=NN=CC(O)CC(=O)S1(=O)=O
|
NC1=NN=CC(O)CC(=O)S1(=O)=O
| true
|
CC1CCCC(C)C(C)(C)C(C)C1
|
O=C1CCC=NN=CS1(=O)=O
| 205.195
| 44.665
| -2.0071
| 7
| 2
| 20
| 122.18
|
CN1C2C3(C)CNCC23N(C)C1=S
|
CN1C(=S)N(C)C23CNCC2(C)C13
| false
|
CC1C(C)C2C3(C)CCCC23C1C
|
S=C1NC2C3CNCC32N1
| 197.307
| 55.6197
| -0.121
| 2
| 1
| 28
| 18.51
|
CC1=NCC2=C(N1C=N)C(N)=CS2
|
CC1=NCc2scc(N)c2N1C=N
| false
|
CCC1C(C)CCC2CCC(C)C21
|
C1=NCc2sccc2N1
| 194.263
| 56.8071
| 1.67577
| 4
| 2
| 23
| 65.47
|
CN1N(CC#C)C(=S)NOCC1=O
|
C#CCN1C(=S)NOCC(=O)N1C
| false
|
CCCC1C(C)CCCC(C)C1C
|
O=C1CONC(=S)NN1
| 199.235
| 49.9947
| -0.8853
| 3
| 1
| 22
| 44.81
|
CC1=NC(O)=CN1N1CCS1(=O)=O
|
Cc1nc(O)cn1N1CCS1(=O)=O
| false
|
CC1CC(C)C(C2CCC2(C)C)C1
|
O=S1(=O)CCN1n1ccnc1
| 203.223
| 45.4996
| -0.82148
| 5
| 1
| 22
| 75.43
|
NC1=C2C=CCCCNC(S1)=C2Cl
|
Nc1sc2c(Cl)c1C=CCCCN2
| false
|
CC1CC2CCCCCCC1C2C
|
C1=Cc2csc(c2)NCCC1
| 214.721
| 60.4991
| 3.2026
| 3
| 2
| 24
| 38.05
|
CNCCC1(CC1)S(=O)(=O)CCO
|
CNCCC1(S(=O)(=O)CCO)CC1
| false
|
CCCCC1(C(C)(C)CCC)CC1
|
C1CC1
| 207.295
| 51.3813
| -0.4644
| 4
| 2
| 30
| 66.4
|
CCC1CC2(CNC(=S)NC2=O)N1
|
CCC1CC2(CNC(=S)NC2=O)N1
| true
|
CCC1CC2(CCC(C)CC2C)C1
|
O=C1NC(=S)NCC12CCN2
| 199.279
| 53.3061
| -0.4986
| 3
| 3
| 26
| 53.16
|
CNC1CC2=C(NCC1N)C=NS2
|
CNC1Cc2sncc2NCC1N
| false
|
CCC1CC2CCCC2CCC1C
|
c1nsc2c1NCCCC2
| 198.295
| 55.1308
| 0.0264
| 5
| 3
| 27
| 62.97
|
NCC1OCON(C1=C)S(N)(=O)=O
|
C=C1C(CN)OCON1S(N)(=O)=O
| false
|
CCC1CCCC(C(C)(C)C)C1C
|
C=C1COCON1
| 209.227
| 43.9656
| -1.7478
| 5
| 2
| 24
| 107.88
|
CC=C1CC2(C)NC1C1=NSN=C21
|
CC=C1CC2(C)NC1c1nsnc12
| false
|
CCC1CC2(C)CC1C1CCCC12
|
C=C1CC2NC1c1nsnc12
| 193.275
| 51.5117
| 1.7476
| 4
| 1
| 24
| 37.81
|
CC=CC(=O)NS(=O)(=O)C(C)C#N
|
CC=CC(=O)NS(=O)(=O)C(C)C#N
| true
|
CCCC(C)CC(C)(C)C(C)CC
| 202.235
| 46.9515
| -0.07942
| 4
| 1
| 23
| 87.03
|
|
CCNN1CC2(CN)NC2S1(=O)=O
|
CCNN1CC2(CN)NC2S1(=O)=O
| true
|
CCCC1CC2(CC)CC2C1(C)C
|
O=S1(=O)NCC2NC21
| 206.271
| 48.0116
| -2.2169
| 5
| 3
| 27
| 97.37
|
CC=C1CC2=NC(=N)SN2CC1O
|
CC=C1Cc2nc(=N)sn2CC1O
| false
|
CCC1CC2CC(C)CC2CC1C
|
C=C1CCn2sc(=N)nc2C1
| 197.263
| 49.4265
| 0.28737
| 5
| 2
| 24
| 61.9
|
CC1CCNS(=O)(=O)N(C=O)C1=C
|
C=C1C(C)CCNS(=O)(=O)N1C=O
| false
|
CCC1C(C)C(C)CCCC1(C)C
|
C=C1CCCNS(=O)(=O)N1
| 204.251
| 47.7465
| -0.1673
| 3
| 1
| 25
| 66.48
|
O=C1C2CC3CC1(CS3(=O)=O)C=C2
|
O=C1C2C=CC13CC(C2)S(=O)(=O)C3
| false
|
CC1C2CCC13CC(C2)C(C)(C)C3
|
O=C1C2C=CC13CC(C2)S(=O)(=O)C3
| 198.243
| 46.8788
| 0.3187
| 3
| 0
| 23
| 51.21
|
CC(OC=O)C=CS(=O)(=O)N1CC1
|
CC(C=CS(=O)(=O)N1CC1)OC=O
| false
|
CCCC(C)CCC(C)(C)C1CC1
|
C1CN1
| 205.235
| 46.2438
| -0.293
| 4
| 0
| 24
| 63.45
|
CONC(=O)C12CNS(=O)(=O)C1N2
|
CONC(=O)C12CNS(=O)(=O)C1N2
| true
|
CCCC(C)C12CCC(C)(C)C1C2
|
O=S1(=O)NCC2NC21
| 207.211
| 41.7289
| -2.7349
| 5
| 3
| 22
| 106.44
|
C=CNC(=S)N1N=CON=C1C=C
|
C=CNC(=S)N1N=CON=C1C=C
| true
|
CCCC(C)C1CCCCC1CC
|
C1=NNC=NO1
| 196.235
| 54.9787
| 0.7794
| 4
| 1
| 21
| 49.22
|
CC1CCC(=C)C2=NSC(=N)N2N1
|
C=C1CCC(C)Nn2c1nsc2=N
| false
|
CC1CCC(C)C2CCC(C)C2C1
|
C=C1CCCNn2c1nsc2=N
| 196.279
| 53.0494
| 1.16307
| 5
| 2
| 25
| 53.7
|
NC(=S)N1C2CC3N(CC13C#N)C2
|
N#CC12CN3CC(CC31)N2C(N)=S
| false
|
CCC12CC3CC(CC31)C2C(C)C
|
C1C2CN3CC(N2)C13
| 194.263
| 50.7344
| -0.73552
| 3
| 1
| 23
| 56.29
|
CC1CC2CC2(C1)NC(=S)N(C)O
|
CC1CC2CC2(NC(=S)N(C)O)C1
| false
|
CC1CC2CC2(CC(C)C(C)C)C1
|
C1CC2CC2C1
| 200.307
| 54.5192
| 1.3705
| 2
| 2
| 29
| 35.5
|
CC1CN1C1=C(C)SC(C)=C1CO
|
Cc1sc(C)c(N2CC2C)c1CO
| false
|
CCC1C(C)CC(C)C1C1CC1C
|
c1cc(N2CC2)cs1
| 197.303
| 56.5238
| 2.06574
| 3
| 1
| 28
| 23.24
|
CC(=O)CC1=C2SN=CN2SC1=O
|
CC(=O)Cc1c(=O)sn2cnsc12
| false
|
CC(C)CC1C(C)CC2CCCC21
|
O=c1cc2sncn2s1
| 214.271
| 51.601
| 0.949
| 6
| 0
| 19
| 51.44
|
CC1NC(=S)NC(C#C)=C1C1CO1
|
C#CC1=C(C2CO2)C(C)NC(=S)N1
| false
|
CCC1CC(C)CC(C)C1C1CC1
|
S=C1NC=C(C2CO2)CN1
| 194.259
| 53.9304
| 0.1387
| 2
| 2
| 23
| 36.59
|
NC1C(O)CC2C1NC1=C2SC=N1
|
NC1C(O)CC2c3scnc3NC21
| false
|
CC1CC2C3CCCC3CC2C1C
|
c1nc2c(s1)C1CCCC1N2
| 197.263
| 50.8649
| 0.1127
| 5
| 3
| 24
| 71.17
|
CC1CC2N1C(=NO)C1=NSC=C21
|
CC1CC2c3csnc3C(=NO)N12
| false
|
CCC1C2CCCC2C2CC(C)C12
|
N=C1c2nscc2C2CCN12
| 195.247
| 49.0965
| 1.4278
| 4
| 1
| 22
| 48.72
|
CC1(CC(O)S(=O)(=O)C1)C(=O)CO
|
CC1(C(=O)CO)CC(O)S(=O)(=O)C1
| false
|
CCC(C)C1(C)CC(C)C(C)(C)C1
|
O=S1(=O)CCCC1
| 208.235
| 44.6104
| -1.309
| 5
| 2
| 25
| 91.67
|
CNC1=CSC(CCC(O)C#C)=C1
|
C#CC(O)CCc1cc(NC)cs1
| false
|
CCC(C)CCC1CCC(CC)C1
|
c1ccsc1
| 195.287
| 57.0265
| 1.7165
| 3
| 2
| 26
| 32.26
|
N=C1N(SC2=C1CCCC=C2)C=O
|
N=c1c2c(sn1C=O)C=CCCC2
| false
|
CCC1CC2CCCCCC2C1C
|
N=c1[nH]sc2c1CCCC=C2
| 194.259
| 52.2842
| 1.41687
| 4
| 1
| 23
| 45.85
|
CC#CCN(C)C(=N)NC(=S)NO
|
CC#CCN(C)C(=N)NC(=S)NO
| true
|
CCCCC(C)C(C)CC(C)CC
| 200.267
| 54.4626
| -0.27043
| 3
| 4
| 25
| 71.38
|
|
ON1C=NC2CC22OS(=O)(=O)CC12
|
O=S1(=O)CC2N(O)C=NC3CC32O1
| false
|
CC1CCC2CC23CC(C)(C)CC13
|
O=S1(=O)CC2NC=NC3CC32O1
| 204.207
| 41.9133
| -1.0408
| 6
| 1
| 21
| 79.2
|
CC12CCC1N=C1SC=C(N)N1O2
|
CC12CCC1N=C1SC=C(N)N1O2
| true
|
CC1CCC2CC3CCC3(C)CC12
|
C1=CN2OC3CCC3N=C2S1
| 197.263
| 51.6474
| 1.0151
| 5
| 1
| 24
| 50.85
|
CCNN=C(C)C=CS(=O)(=O)C=O
|
CCNN=C(C)C=CS(=O)(=O)C=O
| true
|
CCCCC(C)CCC(C)(C)CC
| 204.251
| 51.596
| 0.0905
| 5
| 1
| 25
| 75.6
|
|
CN1C(C)=CC=CC(C)(N)S1(=O)=O
|
CC1=CC=CC(C)(N)S(=O)(=O)N1C
| false
|
CC1CCCC(C)(C)C(C)(C)C1C
|
O=S1(=O)CC=CC=CN1
| 202.279
| 52.1722
| 0.3965
| 3
| 1
| 27
| 63.4
|
CC1NC2CC3C2S(=O)(=O)C(=O)C13
|
CC1NC2CC3C1C(=O)S(=O)(=O)C23
| false
|
CC1CC2CC3C1C(C)C(C)(C)C23
|
O=C1C2CNC3CC2C3S1(=O)=O
| 201.247
| 45.6975
| -0.6936
| 4
| 1
| 24
| 63.24
|
NC(=N)OC1=C(NCC=C)C=CS1
|
C=CCNc1ccsc1OC(=N)N
| false
|
CCCCC1CCCC1CC(C)C
|
c1ccsc1
| 197.263
| 55.5478
| 1.61827
| 4
| 3
| 24
| 71.13
|
NC1CC1CC1=COC2=C1C=NS2
|
NC1CC1Cc1coc2sncc12
| false
|
CC1CC1CC1CCC2CCCC21
|
c1oc2sncc2c1CC1CC1
| 194.259
| 51.6724
| 1.779
| 4
| 1
| 23
| 52.05
|
NS(=O)(=O)C(=C)C1(CO)CC=NO1
|
C=C(C1(CO)CC=NO1)S(N)(=O)=O
| false
|
CCC1(C(C)C(C)(C)C)CCCC1
|
C1=NOCC1
| 206.223
| 46.258
| -1.0742
| 5
| 2
| 23
| 101.98
|
CN1CC(N(O)C=O)C(=C)S1(=O)=O
|
C=C1C(N(O)C=O)CN(C)S1(=O)=O
| false
|
CCC(C)C1CC(C)C(C)(C)C1C
|
C=C1CCNS1(=O)=O
| 206.223
| 44.1673
| -1.0085
| 4
| 1
| 23
| 77.92
|
OCC1=CCN=C2SN=CN2C1=C
|
C=C1C(CO)=CCN=C2SN=CN12
| false
|
CCC1CCCC2CCCC2C1C
|
C=C1C=CCN=C2SN=CN12
| 195.247
| 54.5328
| 0.7805
| 5
| 1
| 22
| 48.19
|
NC1=CS(=O)(=O)C(=O)CC(=O)NN1
|
NC1=CS(=O)(=O)C(=O)CC(=O)NN1
| true
|
CC1CCC(C)CC(C)(C)C(C)C1
|
O=C1CC(=O)S(=O)(=O)C=CNN1
| 205.195
| 42.0926
| -2.2901
| 6
| 3
| 20
| 118.36
|
OC1CC(=C)C(=O)S(=O)(=O)CC1O
|
C=C1CC(O)C(O)CS(=O)(=O)C1=O
| false
|
CC1CC(C)C(C)C(C)(C)CC1C
|
C=C1CCCCS(=O)(=O)C1=O
| 206.219
| 44.5644
| -1.3905
| 5
| 2
| 23
| 91.67
|
CC1NN2C(CNNS2(=O)=O)C1C
|
CC1NN2C(CNNS2(=O)=O)C1C
| true
|
CC1CC2C(CCCC2(C)C)C1C
|
O=S1(=O)NNCC2CCNN21
| 206.271
| 47.4469
| -1.4476
| 4
| 3
| 27
| 73.47
|
NC1CC2(O)CC3=NSN=C3NC12
|
NC1CC2(O)Cc3nsnc3NC12
| false
|
CC1CC2(C)CC3CCCC3CC12
|
C1CC2Nc3nsnc3CC12
| 198.251
| 48.5659
| -0.6632
| 6
| 3
| 23
| 84.06
|
CCN(O)C(=S)N(C)C(C)C1CN1
|
CCN(O)C(=S)N(C)C(C)C1CN1
| true
|
CCC(C)C(C)C(C)C(C)C1CC1
|
C1CN1
| 203.311
| 55.7802
| 0.2745
| 3
| 2
| 30
| 48.65
|
O=S1(=O)NNC(C2CN12)C1CNC1
|
O=S1(=O)NNC(C2CNC2)C2CN21
| false
|
CC1(C)CCC(C2CCC2)C2CC21
|
O=S1(=O)NNC(C2CNC2)C2CN21
| 204.255
| 45.8329
| -2.3888
| 4
| 3
| 25
| 73.24
|
NCC1CC(N)CC2=C1SNC2=O
|
NCC1CC(N)Cc2c1s[nH]c2=O
| false
|
CCC1CC(C)CC2C(C)CCC12
|
O=c1[nH]sc2c1CCCC2
| 199.279
| 53.0315
| -0.2478
| 4
| 3
| 26
| 84.9
|
CCC1=C(C=C(C)S1)S(=O)(=O)CO
|
CCc1sc(C)cc1S(=O)(=O)CO
| false
|
CCC1CC(C)CC1C(C)(C)CC
|
c1ccsc1
| 220.315
| 52.7056
| 1.34242
| 4
| 1
| 25
| 54.37
|
CC1=CC=CCC2=C(O1)SC=C2N
|
CC1=CC=CCc2c(N)csc2O1
| false
|
CC1CCCCC2C(C)CCC2C1
|
C1=CCc2ccsc2OC=C1
| 193.271
| 55.9604
| 2.7252
| 3
| 1
| 24
| 35.25
|
CCCOC1=C(CC=O)SC(=N)N1
|
CCCOc1[nH]c(=N)sc1CC=O
| false
|
CCCCC1CC(C)CC1CCC
|
N=c1[nH]ccs1
| 200.263
| 50.0784
| 1.08587
| 4
| 2
| 25
| 65.94
|
CS(=O)(=O)N1CC2C3CC(O)(C3)C12
|
CS(=O)(=O)N1CC2C3CC(O)(C3)C21
| false
|
CC(C)(C)C1CC2C3CC(C)(C3)C21
|
C1C2CC1C1NCC21
| 203.263
| 46.5016
| -0.5989
| 3
| 1
| 26
| 57.61
|
CS(=O)(=O)CCC1=C(N)NC(=N)N1
|
CS(=O)(=O)CCc1[nH]c(=N)[nH]c1N
| false
|
CC1CC(C)C(CCC(C)(C)C)C1
|
N=c1[nH]cc[nH]1
| 204.255
| 48.8253
| -1.00843
| 4
| 4
| 25
| 115.59
|
COC1=C(C=C2COCO2)C=NS1
|
COc1sncc1C=C1COCO1
| false
|
CCC1CCCC1CC1CCCC1
|
C(=C1COCO1)c1cnsc1
| 199.231
| 48.547
| 1.4969
| 5
| 0
| 22
| 40.58
|
CS(=O)(=O)NC=C1CCCC1C=C
|
C=CC1CCCC1=CNS(C)(=O)=O
| false
|
CCC1CCCC1CCC(C)(C)C
|
C=C1CCCC1
| 201.291
| 53.6005
| 1.4056
| 2
| 1
| 28
| 46.17
|
CC1C2CCN=CNS(=O)(=O)C12N
|
CC1C2CCN=CNS(=O)(=O)C12N
| true
|
CC1C2CCCCCC(C)(C)C12C
|
O=S1(=O)NC=NCCC2CC21
| 203.267
| 49.6039
| -0.7413
| 4
| 2
| 26
| 84.55
|
CC(C)(O)C(CO)NC1=CSN=C1
|
CC(C)(O)C(CO)Nc1cnsc1
| false
|
CCC(CC1CCCC1)C(C)(C)C
|
c1cnsc1
| 202.279
| 52.9083
| 0.6868
| 5
| 3
| 27
| 65.38
|
CCC1NN=CC(=C1)C1=NSN=C1
|
CCC1C=C(c2cnsn2)C=NN1
| false
|
CCC1CCCC(C2CCCC2)C1
|
C1=NNCC=C1c1cnsn1
| 194.263
| 53.5927
| 1.2891
| 5
| 1
| 23
| 50.17
|
CC1CC2CCC(N=CN1)S2(=O)=O
|
CC1CC2CCC(N=CN1)S2(=O)=O
| true
|
CC1CCCC2CCC(C1)C2(C)C
|
O=S1(=O)C2CCNC=NC1CC2
| 202.279
| 51.4365
| 0.2998
| 4
| 1
| 27
| 58.53
|
NC1C2C3CCC1CC3NS2(=O)=O
|
NC1C2CCC3C(C2)NS(=O)(=O)C13
| false
|
CC1C2CCC3C(C2)CC(C)(C)C13
|
O=S1(=O)NC2CC3CCC2C1C3
| 202.279
| 48.4379
| -0.5862
| 3
| 2
| 27
| 72.19
|
CC1CC2C(N2N=C1)C1=NSN=C1
|
CC1C=NN2C(C1)C2c1cnsn1
| false
|
CC1CCC2C(C1)C2C1CCCC1
|
C1=NN2C(CC1)C2c1cnsn1
| 194.263
| 50.55
| 1.289
| 5
| 0
| 23
| 41.15
|
COC1CC1C1=C(CO)OC=C1Cl
|
COC1CC1c1c(Cl)coc1CO
| false
|
CCC1CC1C1C(C)CCC1CC
|
c1cc(C2CC2)co1
| 202.637
| 47.7958
| 1.9276
| 3
| 1
| 24
| 42.6
|
O=COC(C#C)C1NC(=S)NN=C1
|
C#CC(OC=O)C1C=NNC(=S)N1
| false
|
CCCC(CC)C1CCCC(C)C1
|
S=C1NCC=NN1
| 197.219
| 50.9194
| -1.0067
| 4
| 2
| 20
| 62.72
|
O=C1CC2=CSC=C2CC(=C1)C#C
|
C#CC1=CC(=O)Cc2cscc2C1
| false
|
CCC1CC(C)CC2CCCC2C1
|
O=C1C=CCc2cscc2C1
| 188.251
| 53.65
| 1.9754
| 2
| 0
| 21
| 17.07
|
CC(C#N)(N1CC1C=C)S(N)(=O)=O
|
C=CC1CN1C(C)(C#N)S(N)(=O)=O
| false
|
CCC1CC1C(C)(CC)C(C)(C)C
|
C1CN1
| 201.251
| 47.8162
| -0.61512
| 4
| 1
| 24
| 86.96
|
CN(CCCC=C)C1=CSN=C1C
|
C=CCCCN(C)c1csnc1C
| false
|
CCCCCC(C)C1CCCC1C
|
c1cnsc1
| 196.319
| 59.552
| 2.85392
| 3
| 0
| 29
| 16.13
|
CCC(=CC=C)C1(C)CNS1(=O)=O
|
C=CC=C(CC)C1(C)CNS1(=O)=O
| false
|
CCCC(CC)C1(C)CCC1(C)C
|
O=S1(=O)CCN1
| 201.291
| 53.8985
| 1.2005
| 2
| 1
| 28
| 46.17
|
C=NN=C1NOCC2=C(N1)C=CS2
|
C=NN=C1NOCc2sccc2N1
| false
|
CCCC1CCCC2CCCC2C1
|
N=C1NOCc2sccc2N1
| 196.235
| 52.8504
| 1.1664
| 4
| 2
| 21
| 58.01
|
CC1CS(=O)(=O)CN1N=CCC=C
|
C=CCC=NN1CS(=O)(=O)CC1C
| false
|
CCCCCC1CC(C)(C)CC1C
|
O=S1(=O)CCNC1
| 202.279
| 53.2608
| 0.6247
| 4
| 0
| 27
| 49.74
|
OC1COC2=CN3N=CC(Cl)=C3C12
|
OC1COC2=Cn3ncc(Cl)c3C21
| false
|
CC1CCC2CC3CCC(C)C3C12
|
C1=C2OCCC2c2ccnn21
| 198.609
| 46.2098
| 0.8232
| 4
| 1
| 20
| 47.28
|
CC(O)C1=CC2=C(CCC2(C)O)S1
|
CC(O)c1cc2c(s1)CCC2(C)O
| false
|
CC(C)C1CC2CCC(C)(C)C2C1
|
c1cc2c(s1)CCC2
| 198.287
| 52.8446
| 1.9551
| 3
| 2
| 27
| 40.46
|
NN1C=CC(=C)C2C1=NNS2(=O)=O
|
C=C1C=CN(N)C2=NNS(=O)(=O)C12
| false
|
CC1CCC(C)C2C1CCC2(C)C
|
C=C1C=CNC2=NNS(=O)(=O)C12
| 200.223
| 47.5849
| -1.1393
| 5
| 2
| 21
| 87.79
|
CC1=C(C=CC=O)N2C=NN=C2S1
|
Cc1sc2nncn2c1C=CC=O
| false
|
CCCCC1C(C)CC2CCCC21
|
c1cn2cnnc2s1
| 193.231
| 50.699
| 1.31132
| 5
| 0
| 20
| 47.26
|
CC12OCC1C(C)(CS2(=O)=O)C#C
|
C#CC1(C)CS(=O)(=O)C2(C)OCC12
| false
|
CCC1(C)CC(C)(C)C2(C)CCC12
|
O=S1(=O)CCC2COC21
| 200.259
| 48.5738
| 0.4169
| 3
| 0
| 25
| 43.37
|
NN=C1OC2=C(S1)C1C3CN1CC23
|
NN=c1oc2c(s1)C1C3CN1CC23
| false
|
CCC1CC2C3CC4CC3C4C2C1
|
N=c1oc2c(s1)C1C3CN1CC23
| 195.247
| 46.8804
| 0.1992
| 5
| 1
| 22
| 54.76
|
OS(=O)(=O)C1CNC1CCCC=C
|
C=CCCCC1NCC1S(=O)(=O)O
| false
|
CCCCCC1CCC1C(C)(C)C
|
C1CNC1
| 205.279
| 51.1753
| 0.5709
| 3
| 2
| 28
| 66.4
|
COC=C(C1CC1)C1=CC=C(N)S1
|
COC=C(c1ccc(N)s1)C1CC1
| false
|
CCCC(C1CC1)C1CCC(C)C1
|
C=C(c1cccs1)C1CC1
| 195.287
| 56.4414
| 2.7276
| 3
| 1
| 26
| 35.25
|
ON=CC1=CC2CC2(O)CS1(=O)=O
|
O=S1(=O)CC2(O)CC2C=C1C=NO
| false
|
CCCC1CC2CC2(C)CC1(C)C
|
O=S1(=O)C=CC2CC2C1
| 203.219
| 45.2051
| -0.4903
| 5
| 2
| 22
| 86.96
|
NCC1=C(Cl)C(=N)C(CCO)=NN1
|
N=c1c(CCO)n[nH]c(CN)c1Cl
| false
|
CCCC1CCC(CC)C(C)C1C
|
N=c1cc[nH]nc1
| 202.645
| 48.1336
| -0.46393
| 4
| 4
| 24
| 98.78
|
CNCC1=CCNCCCS1(=O)=O
|
CNCC1=CCNCCCS1(=O)=O
| true
|
CCCC1CCCCCCC1(C)C
|
O=S1(=O)C=CCNCCC1
| 204.295
| 53.2832
| -0.5022
| 4
| 2
| 29
| 58.2
|
NCC=CC1=C(Cl)C(=N)N=C(N)O1
|
N=c1nc(N)oc(C=CCN)c1Cl
| false
|
CCCCC1CC(C)CC(C)C1C
|
N=c1ccocn1
| 200.629
| 49.8685
| 0.36157
| 5
| 3
| 22
| 101.92
|
COC(C)C1=CSC2=C1N1CC1C2
|
COC(C)c1csc2c1N1CC1C2
| false
|
CCC(C)C1CCC2CC3CC3C21
|
c1cc2c(s1)CC1CN21
| 195.287
| 54.581
| 2.2002
| 3
| 0
| 26
| 12.24
|
CNNC(=S)NC1C(C)NC1C=O
|
CNNC(=S)NC1C(C)NC1C=O
| true
|
CCCC(C)CC1C(C)CC1CC
|
C1CNC1
| 202.283
| 54.1668
| -1.4873
| 4
| 4
| 27
| 65.19
|
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