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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NN1C2=C(CC=CC1=N)C(Cl)=CS2
|
N=C1C=CCc2c(Cl)csc2N1N
| false
|
CC1CCCC2C(C)CCC2C1C
|
N=C1C=CCc2ccsc2N1
| 213.693
| 56.5661
| 2.17117
| 3
| 2
| 21
| 53.11
|
CC(C#N)C(CCO)C1=CSN=C1
|
CC(C#N)C(CCO)c1cnsc1
| false
|
CCCC(C(C)CC)C1CCCC1
|
c1cnsc1
| 196.275
| 51.3348
| 1.76878
| 4
| 1
| 25
| 56.91
|
CNCC1=NC(NC(C)C=C)=NS1
|
C=CC(C)Nc1nsc(CNC)n1
| false
|
CCCC1CCC(CC(C)CC)C1
|
c1ncsn1
| 198.295
| 55.9544
| 1.2439
| 5
| 2
| 27
| 49.84
|
NC1=CC(Cl)=CC(=N1)C(CO)C=O
|
Nc1cc(Cl)cc(C(C=O)CO)n1
| false
|
CCC(CC)C1CC(C)CC(C)C1
|
c1ccncc1
| 200.625
| 49.5502
| 0.592
| 4
| 2
| 22
| 76.21
|
CNCC(C#N)=C(N)C1=CC=CS1
|
CNCC(C#N)=C(N)c1cccs1
| false
|
CCCC(CC)C(C)C1CCCC1
|
c1ccsc1
| 193.275
| 54.9661
| 1.16088
| 4
| 2
| 24
| 61.84
|
CC(C#N)=C(C)C1(C)CS(=O)(=O)C1
|
CC(C#N)=C(C)C1(C)CS(=O)(=O)C1
| true
|
CCC(C)C(C)C1(C)CC(C)(C)C1
|
O=S1(=O)CCC1
| 199.275
| 50.7478
| 1.28108
| 3
| 0
| 26
| 57.93
|
COC1CNS(=O)(=O)C(CO)C1=C
|
C=C1C(OC)CNS(=O)(=O)C1CO
| false
|
CCC1CCC(C)(C)C(CC)C1C
|
C=C1CCNS(=O)(=O)C1
| 207.251
| 47.7333
| -1.1485
| 4
| 2
| 26
| 75.63
|
CCC(=C)CNN=C1ONC(=O)S1
|
C=C(CC)CNN=c1o[nH]c(=O)s1
| false
|
CCC(C)CCCC1CCC(C)C1
|
N=c1o[nH]c(=O)s1
| 201.251
| 50.2024
| 0.4009
| 5
| 2
| 24
| 70.39
|
ClC1=CSC(C=C)=C1C=NN1CC1
|
C=Cc1scc(Cl)c1C=NN1CC1
| false
|
CCC1CCC(C)C1CCC1CC1
|
C(=NN1CC1)c1ccsc1
| 212.705
| 58.587
| 2.694
| 3
| 0
| 22
| 15.37
|
CN=C1N=C(N)C(C)=C1S(C)(=O)=O
|
CN=C1N=C(N)C(C)=C1S(C)(=O)=O
| true
|
CCC1CC(C)C(C)C1C(C)(C)C
|
N=C1C=CC=N1
| 201.251
| 52.5252
| -0.2959
| 4
| 1
| 24
| 84.88
|
CC(N)CC#CC1=CSN(O)C1=N
|
CC(N)CC#Cc1csn(O)c1=N
| false
|
CC(C)CCCC1CCC(C)C1C
|
N=c1ccs[nH]1
| 197.263
| 50.4926
| 0.35517
| 5
| 3
| 24
| 75.03
|
CC1NC(=O)C2C(C)S(=O)(=O)NC12
|
CC1NC(=O)C2C1NS(=O)(=O)C2C
| false
|
CC1CC(C)C2C1CC(C)(C)C2C
|
O=C1NCC2NS(=O)(=O)CC12
| 204.251
| 46.4002
| -1.189
| 3
| 2
| 25
| 75.27
|
CC=C1C2=C(CCC2)C2=NSN=C12
|
CC=C1C2=C(CCC2)c2nsnc21
| false
|
CCC1C2CCCC2C2CCCC12
|
C=C1C2=C(CCC2)c2nsnc21
| 190.271
| 54.331
| 2.8925
| 3
| 0
| 23
| 25.78
|
CN=C1SN=C2N1CC2(C)CC#N
|
CN=c1snc2n1CC2(C)CC#N
| false
|
CCCC1(C)CC2C(CC)CCC21
|
N=c1snc2n1CC2
| 194.263
| 49.173
| 0.66008
| 5
| 0
| 23
| 53.97
|
C=CC12OC3CC3C1CCS2(=O)=O
|
C=CC12OC3CC3C1CCS2(=O)=O
| true
|
CCC12CC3CC3C1CCC2(C)C
|
O=S1(=O)CCC2C3CC3OC21
| 200.259
| 47.8018
| 0.7221
| 3
| 0
| 25
| 43.37
|
NCC1=C(CON=CC=C)C=CS1
|
C=CC=NOCc1ccsc1CN
| false
|
CCCCCCC1CCCC1CC
|
c1ccsc1
| 196.275
| 55.6884
| 1.8952
| 4
| 1
| 25
| 47.61
|
CCS(=O)(=O)C1=CC(=O)C(=O)C1=O
|
CCS(=O)(=O)c1cc(=O)c(=O)c1=O
| false
|
CCC(C)(C)C1CC(C)C(C)C1C
|
O=c1ccc(=O)c1=O
| 202.187
| 45.3508
| -1.5636
| 5
| 0
| 19
| 85.35
|
CCC(C)S(=O)(=O)C1=C(N)COC1
|
CCC(C)S(=O)(=O)C1=C(N)COC1
| true
|
CCC(C)C(C)(C)C1CCCC1C
|
C1=CCOC1
| 205.279
| 50.7052
| 0.4002
| 4
| 1
| 28
| 69.39
|
CCC1(CC=CS(=O)(=O)C1=O)C=O
|
CCC1(C=O)CC=CS(=O)(=O)C1=O
| false
|
CCC1(CC)CCCC(C)(C)C1C
|
O=C1CCC=CS1(=O)=O
| 202.231
| 46.4718
| 0.4405
| 4
| 0
| 23
| 68.28
|
NCC12OS(=O)(=O)NC1C(N)C2O
|
NCC12OS(=O)(=O)NC1C(N)C2O
| true
|
CCC12CC(C)(C)CC1C(C)C2C
|
O=S1(=O)NC2CCC2O1
| 209.227
| 42.6961
| -3.3811
| 6
| 4
| 24
| 127.67
|
CC1(C)CN1CC(=O)ONC(N)=S
|
CC1(C)CN1CC(=O)ONC(N)=S
| true
|
CC(C)CCC(C)CC1CC1(C)C
|
C1CN1
| 203.267
| 51.6651
| -0.628
| 4
| 2
| 26
| 67.36
|
CC1CN2CCC(C2)(O1)S(C)(=O)=O
|
CC1CN2CCC(S(C)(=O)=O)(C2)O1
| false
|
CC1CC2CCC(C(C)(C)C)(C1)C2
|
C1CN2CCC(C2)O1
| 205.279
| 49.1788
| -0.1483
| 4
| 0
| 28
| 46.61
|
CC1CCC11CNNC(=S)N(C)O1
|
CC1CCC12CNNC(=S)N(C)O2
| false
|
CC1CCCC2(CCC2C)CC1C
|
S=C1NNCC2(CCC2)ON1
| 201.295
| 53.7134
| 0.4112
| 3
| 2
| 28
| 36.53
|
O=C1CCN(OCC2CO2)C(=S)N1
|
O=C1CCN(OCC2CO2)C(=S)N1
| true
|
CC1CCC(CCC2CC2)C(C)C1
|
O=C1CCN(OCC2CO2)C(=S)N1
| 202.235
| 47.7557
| -0.5764
| 4
| 1
| 23
| 54.1
|
ClC1=C(CCC2=CC=NS2)SN=C1
|
Clc1cnsc1CCc1ccns1
| false
|
CC1CCCC1CCC1CCCC1
|
c1cc(CCc2ccns2)sn1
| 230.745
| 56.646
| 3.0382
| 4
| 0
| 20
| 25.78
|
CS(=O)(=O)C(=C)C1CC(=C)C(=N)N1
|
C=C1CC(C(=C)S(C)(=O)=O)NC1=N
| false
|
CC1CC(C(C)C(C)(C)C)CC1C
|
C=C1CCNC1=N
| 200.263
| 52.3912
| 0.44007
| 3
| 2
| 25
| 70.02
|
CC1C2N1C(=N)C1=C2SC=C1C#C
|
C#Cc1csc2c1C(=N)N1C(C)C21
| false
|
CCC1CCC2C1C(C)C1C(C)C21
|
N=C1c2ccsc2C2CN12
| 188.255
| 53.1247
| 1.81357
| 2
| 1
| 21
| 26.86
|
O=CNC12CCC1NS(=O)(=O)C=C2
|
O=CNC12C=CS(=O)(=O)NC1CC2
| false
|
CCCC12CCC1CC(C)(C)CC2
|
O=S1(=O)C=CC2CCC2N1
| 202.235
| 46.1482
| -0.9197
| 3
| 2
| 23
| 75.27
|
CC1C=CCOC(=CC=C)S1(=O)=O
|
C=CC=C1OCC=CC(C)S1(=O)=O
| false
|
CCCC1CCCCC(C)C1(C)C
|
C=C1OCC=CCS1(=O)=O
| 200.259
| 51.7538
| 1.4035
| 3
| 0
| 25
| 43.37
|
NC(=S)N1C2CC2NC2CC12C=C
|
C=CC12CC1NC1CC1N2C(N)=S
| false
|
CCC12CC1CC1CC1C2C(C)C
|
C1C2NC3CC3NC12
| 195.291
| 55.2861
| -0.0268
| 2
| 2
| 26
| 41.29
|
CC#CS(=O)(=O)OC1=C(O)C=NN1
|
CC#CS(=O)(=O)Oc1[nH]ncc1O
| false
|
CCCC(C)(C)CC1CCCC1C
|
c1cn[nH]c1
| 202.191
| 43.2503
| -0.1953
| 5
| 2
| 19
| 92.28
|
O=S1(=O)CC2N3CCCOCC23C1
|
O=S1(=O)CC2N3CCCOCC23C1
| true
|
CC1(C)CC2C3CCCCCC32C1
|
O=S1(=O)CC2N3CCCOCC23C1
| 203.263
| 47.3148
| -0.7419
| 4
| 0
| 26
| 46.38
|
CS(=O)(=O)C1=C(CCO)N(O)N=N1
|
CS(=O)(=O)c1nnn(O)c1CCO
| false
|
CCCC1C(C)CCC1C(C)(C)C
|
c1c[nH]nn1
| 207.211
| 41.1061
| -1.5463
| 7
| 2
| 22
| 105.31
|
NC1=NC2=C(COC3=C2C=NO3)S1
|
Nc1nc2c(s1)COc1oncc1-2
| false
|
CC1CC2CCC3CCCC3C2C1
|
c1nc2c(s1)COc1oncc1-2
| 195.203
| 46.3554
| 1.2727
| 6
| 1
| 18
| 74.17
|
CC(C)C(C)ON1N=CSC1=NO
|
CC(C)C(C)On1ncsc1=NO
| false
|
CCC1CCCC1CC(C)C(C)C
|
N=c1[nH]ncs1
| 203.267
| 48.3335
| 0.7076
| 6
| 1
| 26
| 59.64
|
CC1C2NCC1(O)C1=C2SC(=O)N1
|
CC1C2NCC1(O)c1[nH]c(=O)sc12
| false
|
CC1CC2C3CCC(C)(C3C)C2C1
|
O=c1[nH]c2c(s1)C1CC2CN1
| 198.247
| 48.7442
| -0.082
| 4
| 3
| 23
| 65.12
|
CC1N(N)C(=S)N(C)C(C)=C1C#C
|
C#CC1=C(C)N(C)C(=S)N(N)C1C
| false
|
CCC1C(C)C(C)C(C)C(C)C1C
|
S=C1NC=CCN1
| 195.291
| 57.3824
| 0.6881
| 2
| 1
| 26
| 32.5
|
COC1CNC(=O)C=C(C)S1(=O)=O
|
COC1CNC(=O)C=C(C)S1(=O)=O
| true
|
CCC1CCC(C)CC(C)C1(C)C
|
O=C1C=CS(=O)(=O)CCN1
| 205.235
| 46.4835
| -0.5927
| 4
| 1
| 24
| 72.47
|
CC(=O)CCN1CC1C1=NC=NS1
|
CC(=O)CCN1CC1c1ncns1
| false
|
CC(C)CCC1CC1C1CCCC1
|
c1nsc(C2CN2)n1
| 197.263
| 49.521
| 0.8739
| 5
| 0
| 24
| 45.86
|
O=C1CC(CC2=COS(=O)(=O)C2)N1
|
O=C1CC(CC2=COS(=O)(=O)C2)N1
| true
|
CC1CC(CC2CCC(C)(C)C2)C1
|
O=C1CC(CC2=COS(=O)(=O)C2)N1
| 203.219
| 44.1195
| -0.4911
| 4
| 1
| 22
| 72.47
|
CC1COC11C=NN=C(C)S1(=O)=O
|
CC1=NN=CC2(OCC2C)S1(=O)=O
| false
|
CC1CCCC2(CCC2C)C1(C)C
|
O=S1(=O)C=NN=CC12CCO2
| 202.235
| 48.3678
| 0.1816
| 5
| 0
| 23
| 68.09
|
O=C1NC2=C(OCC=CC=CC2)S1
|
O=c1[nH]c2c(s1)OCC=CC=CC2
| false
|
CC1CC2CCCCCCCC2C1
|
O=c1[nH]c2c(s1)OCC=CC=CC2
| 195.243
| 52.4187
| 1.4837
| 3
| 1
| 22
| 42.09
|
CC=CCC(C)N(O)S(=O)(=O)CN
|
CC=CCC(C)N(O)S(=O)(=O)CN
| true
|
CCCCC(C)C(C)C(C)(C)CC
| 208.283
| 50.4927
| 0.2783
| 4
| 2
| 29
| 83.63
|
|
NNC(=S)N(O)C1=COC(C1)C#C
|
C#CC1CC(N(O)C(=S)NN)=CO1
| false
|
CCC1CCC(C(C)C(C)CC)C1
|
C1=COCC1
| 199.235
| 49.9526
| -0.3107
| 4
| 3
| 22
| 70.75
|
S=C1NOC2C=CC3CC(N1)C2C3
|
S=C1NOC2C=CC3CC(N1)C2C3
| true
|
CC1CCC2CCC3CC(C1)C2C3
|
S=C1NOC2C=CC3CC(N1)C2C3
| 196.275
| 52.8844
| 0.7289
| 2
| 2
| 25
| 33.29
|
CC(C#N)(C1CO1)C1=NC(=O)SN1
|
CC(C#N)(c1nc(=O)s[nH]1)C1CO1
| false
|
CCC(C)(C1CC1)C1CCC(C)C1
|
O=c1nc(CC2CO2)[nH]s1
| 197.219
| 45.4397
| 0.01148
| 5
| 1
| 20
| 82.07
|
COC1(C)C2CC1(C)C(O)S2(=O)=O
|
COC1(C)C2CC1(C)C(O)S2(=O)=O
| true
|
CCC1(C)C2CC1(C)C(C)C2(C)C
|
O=S1(=O)CC2CC1C2
| 206.263
| 46.8526
| -0.0831
| 4
| 1
| 27
| 63.6
|
OC1CCS(=O)(=O)C2CC1C=NO2
|
O=S1(=O)CCC(O)C2C=NOC1C2
| false
|
CC1CCC(C)(C)C2CCCC1C2
|
O=S1(=O)CCCC2C=NOC1C2
| 205.235
| 45.8826
| -0.4858
| 5
| 1
| 24
| 75.96
|
CC(O)C(=C)C1=CC(=NO)N(O)S1
|
C=C(c1cc(=NO)n(O)s1)C(C)O
| false
|
CCC1CC(C(C)C(C)C)CC1C
|
N=c1ccs[nH]1
| 202.235
| 47.5578
| 0.4708
| 6
| 3
| 23
| 77.98
|
CC(O)C12CCC1NC1=C2SC=C1
|
CC(O)C12CCC1Nc1ccsc12
| false
|
CC(C)C12CCC1CC1CCCC12
|
c1cc2c(s1)C1CCC1N2
| 195.287
| 54.3225
| 1.9546
| 3
| 2
| 26
| 32.26
|
CC1=NN(CCC1)C1=CC(Cl)=CN1
|
CC1=NN(c2cc(Cl)c[nH]2)CCC1
| false
|
CC1CCCC(C2CCC(C)C2)C1
|
C1=NN(c2ccc[nH]2)CCC1
| 197.669
| 55.4917
| 2.6442
| 2
| 1
| 25
| 31.39
|
CC12CC(N)CC1(NS2(=O)=O)C=C
|
C=CC12CC(N)CC1(C)S(=O)(=O)N2
| false
|
CCC12CC(C)CC1(C)C(C)(C)C2
|
O=S1(=O)NC2CCCC21
| 202.279
| 50.5979
| -0.276
| 3
| 2
| 27
| 72.19
|
CC12NC3C1C(CC2=O)NS3(=O)=O
|
CC12NC3C1C(CC2=O)NS3(=O)=O
| true
|
CC1CC2CC(C)(C)C3CC1(C)C23
|
O=C1CC2NS(=O)(=O)C3NC1C23
| 202.235
| 44.2862
| -1.435
| 4
| 2
| 23
| 75.27
|
COC(CC1=NN=C(C)S1)C=NO
|
COC(C=NO)Cc1nnc(C)s1
| false
|
CCCC(CC)CC1CCC(C)C1
|
c1nncs1
| 201.251
| 49.4255
| 0.86402
| 6
| 1
| 24
| 67.6
|
CC1CCOS(=O)(=O)NC(C=O)=C1
|
CC1C=C(C=O)NS(=O)(=O)OCC1
| false
|
CCC1CC(C)CCCC(C)(C)C1
|
O=S1(=O)NC=CCCCO1
| 205.235
| 45.9355
| -0.04
| 4
| 1
| 24
| 72.47
|
CC12C(N)C3CC3C1=NNS2(=O)=O
|
CC12C(=NNS1(=O)=O)C1CC1C2N
| false
|
CC1C2CC2C2CCC(C)(C)C12C
|
O=S1(=O)NN=C2C3CC3CC21
| 201.251
| 47.4679
| -0.9889
| 4
| 2
| 24
| 84.55
|
CNS(=O)(=O)N1CC1(C)CC=CC
|
CC=CCC1(C)CN1S(=O)(=O)NC
| false
|
CCCCC1(C)CC1C(C)(C)CC
|
C1CN1
| 204.295
| 52.5215
| 0.4911
| 2
| 1
| 29
| 49.18
|
O=CNCCC1CCS(=O)(=O)CN1
|
O=CNCCC1CCS(=O)(=O)CN1
| true
|
CCCCCC1CCC(C)(C)CC1
|
O=S1(=O)CCCNC1
| 206.267
| 48.8782
| -1.1433
| 4
| 2
| 27
| 75.27
|
CC(C)N=C(NC(N)=S)OC(C)=O
|
CC(=O)OC(=NC(C)C)NC(N)=S
| false
|
CC(C)CC(CC(C)C)CC(C)C
| 203.267
| 54.2581
| 0.1471
| 4
| 2
| 26
| 76.71
|
|
COC1=C2CNCCCOC2=CS1
|
COc1scc2c1CNCCCO2
| false
|
CCC1CCC2CCCCCCC12
|
c1scc2c1CNCCCO2
| 199.275
| 52.6897
| 1.6288
| 4
| 1
| 26
| 30.49
|
NC(=N)C1(CCOS1(=O)=O)C(N)=O
|
N=C(N)C1(C(N)=O)CCOS1(=O)=O
| false
|
CC(C)C1(C(C)C)CCCC1(C)C
|
O=S1(=O)CCCO1
| 207.211
| 43.3283
| -2.10343
| 5
| 3
| 22
| 136.33
|
CC(C=CCO)C(=O)CS(N)(=O)=O
|
CC(C=CCO)C(=O)CS(N)(=O)=O
| true
|
CCCCC(C)C(C)CC(C)(C)C
| 207.251
| 48.371
| -0.9714
| 4
| 2
| 26
| 97.46
|
|
S=C1NCC(OCCC#C)C=CN1
|
C#CCCOC1C=CNC(=S)NC1
| false
|
CCCCCC1CCCC(C)CC1
|
S=C1NC=CCCN1
| 196.275
| 56.0664
| 0.3863
| 2
| 2
| 25
| 33.29
|
CC1CC(CCS(=O)(=O)O1)C1CC1
|
CC1CC(C2CC2)CCS(=O)(=O)O1
| false
|
CC1CC(C2CC2)CCC(C)(C)C1
|
O=S1(=O)CCC(C2CC2)CCO1
| 204.291
| 49.7818
| 1.5413
| 3
| 0
| 29
| 43.37
|
CCC1=NSN=C1C1NC1C1CN1
|
CCc1nsnc1C1NC1C1CN1
| false
|
CCC1CCCC1C1CC1C1CC1
|
c1nsnc1C1NC1C1CN1
| 196.279
| 50.7424
| 0.0852
| 5
| 2
| 25
| 69.66
|
CC(=CC=CC1=NC(=N)SN1)C#C
|
C#CC(C)=CC=Cc1nc(=N)s[nH]1
| false
|
CCC(C)CCCC1CCC(C)C1
|
N=c1nc[nH]s1
| 191.259
| 53.9434
| 1.54337
| 3
| 2
| 22
| 52.53
|
C=C1OCC=CCC2NC(=S)NC12
|
C=C1OCC=CCC2NC(=S)NC12
| true
|
CC1CC2CCCCCC(C)C2C1
|
C=C1OCC=CCC2NC(=S)NC12
| 196.275
| 55.2944
| 0.6915
| 2
| 2
| 25
| 33.29
|
CC1(C)OC1C=CCNNC(N)=S
|
CC1(C)OC1C=CCNNC(N)=S
| true
|
CC(C)CCCCCC1CC1(C)C
|
C1CO1
| 201.295
| 56.0158
| 0.0578
| 3
| 3
| 28
| 62.61
|
CC1=C2C3C4C3S(=O)(=O)C2C4(C)O1
|
CC1=C2C3C4C3S(=O)(=O)C2C4(C)O1
| true
|
CC1CC2(C)C3C4C1C2C(C)(C)C43
|
O=S1(=O)C2C3=COC2C2C3C21
| 198.243
| 45.6658
| 0.4745
| 3
| 0
| 23
| 43.37
|
NS(=O)(=O)CC1C2CCNC12C=O
|
NS(=O)(=O)CC1C2CCNC21C=O
| false
|
CCC12CCCC1C2CC(C)(C)C
|
C1CC2CC2N1
| 204.251
| 46.3689
| -1.5481
| 4
| 2
| 25
| 89.26
|
COC1C=NNS(=O)(=O)C11CCO1
|
COC1C=NNS(=O)(=O)C12CCO2
| false
|
CCC1CCCC(C)(C)C12CCC2
|
O=S1(=O)NN=CCC12CCO2
| 206.223
| 44.6445
| -0.9632
| 5
| 1
| 23
| 76.99
|
COC(C1CC1)C1=CC(Cl)=CN=N1
|
COC(c1cc(Cl)cnn1)C1CC1
| false
|
CCC(C1CC1)C1CCCC(C)C1
|
c1cnnc(CC2CC2)c1
| 198.653
| 49.516
| 2.2275
| 3
| 0
| 24
| 35.01
|
CC(C=O)C1C2C=NNS(=O)(=O)C12
|
CC(C=O)C1C2C=NNS(=O)(=O)C21
| false
|
CCC(C)C1C2CCCC(C)(C)C21
|
O=S1(=O)NN=CC2CC21
| 202.235
| 46.5435
| -0.6452
| 4
| 1
| 23
| 75.6
|
OCC=NN1CCC(NC1=S)C=C
|
C=CC1CCN(N=CCO)C(=S)N1
| false
|
CCCCC1CCC(CC)CC1C
|
S=C1NCCCN1
| 199.279
| 56.6195
| 0.0993
| 3
| 2
| 26
| 47.86
|
OC1C(CN=CN2CC2)CS1(=O)=O
|
O=S1(=O)CC(CN=CN2CC2)C1O
| false
|
CC1C(CCCC2CC2)CC1(C)C
|
O=S1(=O)CC(CN=CN2CC2)C1
| 204.251
| 48.2156
| -1.3067
| 4
| 1
| 25
| 69.74
|
CN(C(N)=O)C(=S)NC(C=C)C=O
|
C=CC(C=O)NC(=S)N(C)C(N)=O
| false
|
CCC(CC)CC(C)C(C)C(C)C
| 201.251
| 53.1291
| -0.3751
| 3
| 2
| 24
| 75.43
|
|
CNCC(O)C1=CSC(CC#C)=N1
|
C#CCc1nc(C(O)CNC)cs1
| false
|
CCCC1CCC(C(C)CCC)C1
|
c1cscn1
| 196.275
| 53.5375
| 0.5716
| 4
| 2
| 25
| 45.15
|
CCC1=C(C(O)C#N)C(SN1)=NC
|
CCc1[nH]sc(=NC)c1C(O)C#N
| false
|
CCC(C)C1C(CC)CCC1CC
|
N=c1cc[nH]s1
| 197.263
| 50.1075
| 0.72608
| 4
| 2
| 24
| 72.17
|
CC(=O)C12CN1CS(=O)(=O)COC2
|
CC(=O)C12COCS(=O)(=O)CN1C2
| false
|
CC(C)C12CCCC(C)(C)CC1C2
|
O=S1(=O)COCC2CN2C1
| 205.235
| 44.7238
| -1.0102
| 5
| 0
| 24
| 63.45
|
ON=C(C#C)C1C(CS1(=O)=O)C=C
|
C#CC(=NO)C1C(C=C)CS1(=O)=O
| false
|
CCC(CC)C1C(CC)CC1(C)C
|
O=S1(=O)CCC1
| 199.231
| 49.3163
| 0.049
| 4
| 1
| 22
| 66.73
|
C1CC2=COC(=C2)C2=CC=C(N1)S2
|
c1oc2cc1CCNc1ccc-2s1
| false
|
C1CC2CCC(C2)C2CCC(C1)C2
|
c1oc2cc1CCNc1ccc-2s1
| 191.255
| 54.2147
| 2.9761
| 3
| 1
| 22
| 25.17
|
C=CC1C2CNC(C12)C1=NN=NS1
|
C=CC1C2CNC(c3nnns3)C12
| false
|
CCC1C2CCC(C3CCCC3)C12
|
C1NC(c2nnns2)C2CC12
| 194.263
| 49.1147
| 0.6256
| 5
| 1
| 23
| 50.7
|
OCC(=O)C=C1C2CC2OS1(=O)=O
|
O=C(C=C1C2CC2OS1(=O)=O)CO
| false
|
CCC(C)CC1C2CC2CC1(C)C
|
C=C1C2CC2OS1(=O)=O
| 204.203
| 42.0756
| -0.8198
| 5
| 1
| 21
| 80.67
|
NCCC(CN)OS(=O)(=O)CC=C
|
C=CCS(=O)(=O)OC(CN)CCN
| false
|
CCCC(CC)CC(C)(C)CCC
| 208.283
| 51.5826
| -0.8051
| 5
| 2
| 29
| 95.41
|
|
OC1C=CC2(CCC2)CNS1(=O)=O
|
O=S1(=O)NCC2(C=CC1O)CCC2
| false
|
CC1CCC2(CCC2)CCC1(C)C
|
O=S1(=O)CC=CC2(CCC2)CN1
| 203.263
| 48.3533
| -0.0357
| 3
| 2
| 26
| 66.4
|
CC(N)CC1=NC(O)=C(CCO)S1
|
CC(N)Cc1nc(O)c(CCO)s1
| false
|
CCCC1CC(CC(C)C)CC1C
|
c1cscn1
| 202.279
| 51.922
| 0.2732
| 5
| 3
| 27
| 79.37
|
COC(=C)C1=NC=C(Cl)C(CO)=N1
|
C=C(OC)c1ncc(Cl)c(CO)n1
| false
|
CCC(C)C1CCC(C)C(CC)C1
|
c1cncnc1
| 200.625
| 49.0078
| 1.2394
| 4
| 1
| 22
| 55.24
|
CC1C2CC3OC(CC3O2)S1(=O)=O
|
CC1C2CC3OC(CC3O2)S1(=O)=O
| true
|
CC1C2CC3CC(CC3C2)C1(C)C
|
O=S1(=O)CC2CC3OC1CC3O2
| 204.247
| 44.9378
| 0.0758
| 4
| 0
| 25
| 52.6
|
CC(=O)OC1=CCC2=C1SC=C2C
|
CC(=O)OC1=CCc2c(C)csc21
| false
|
CC(C)CC1CCC2C(C)CCC12
|
C1=Cc2sccc2C1
| 194.255
| 52.503
| 2.51662
| 3
| 0
| 23
| 26.3
|
CC1NCS(=O)(=O)C11NCCC1=C
|
C=C1CCNC12C(C)NCS2(=O)=O
| false
|
CC1CCCC12C(C)CCC2(C)C
|
C=C1CCNC12CNCS2(=O)=O
| 202.279
| 50.8752
| -0.4038
| 4
| 2
| 27
| 58.2
|
NCC1C(CO)CNC(=S)NC1=N
|
N=C1NC(=S)NCC(CO)C1CN
| false
|
CCC1CCC(C)CC(C)C1CC
|
N=C1CCCNC(=S)N1
| 202.283
| 54.5833
| -1.37523
| 4
| 5
| 27
| 94.16
|
CONC(=S)N1C=NC(C)C1C#C
|
C#CC1C(C)N=CN1C(=S)NOC
| false
|
CCCC(C)C1CCC(C)C1CC
|
C1=NCCN1
| 197.263
| 55.1567
| 0.1565
| 3
| 1
| 24
| 36.86
|
CNC(CN)(C1CN1C)S(N)(=O)=O
|
CNC(CN)(C1CN1C)S(N)(=O)=O
| true
|
CCC(CC)(C1CC1C)C(C)(C)C
|
C1CN1
| 208.287
| 50.3703
| -2.5367
| 5
| 3
| 29
| 101.22
|
ClC1=CN2NCC3CC(CC1=N2)N3
|
Clc1cn2nc1CC1CC(CN2)N1
| false
|
CC1CC2CCC3CC(C3)CC1C2
|
c1cn2nc1CC1CC(CN2)N1
| 198.657
| 50.4974
| 0.3666
| 4
| 2
| 24
| 41.88
|
CNN(C(C)=CC1CC1)S(N)(=O)=O
|
CNN(C(C)=CC1CC1)S(N)(=O)=O
| true
|
CCC(C(C)CC1CC1)C(C)(C)C
|
C1CC1
| 205.283
| 50.4869
| -0.0599
| 3
| 2
| 28
| 75.43
|
CC1=C2C(CC(=C)C(=C)C2=C)=NS1
|
C=C1Cc2nsc(C)c2C(=C)C1=C
| false
|
CC1CC2CCC(C)C2C(C)C1C
|
C=C1Cc2nscc2C(=C)C1=C
| 189.283
| 57.869
| 3.13322
| 2
| 0
| 24
| 12.89
|
C=C1CC2OCC1S(=O)(=O)NC2=C
|
C=C1NS(=O)(=O)C2COC1CC2=C
| false
|
CC1CC(C)(C)C2CCC1CC2C
|
C=C1NS(=O)(=O)C2COC1CC2=C
| 201.247
| 48.4805
| 0.1468
| 3
| 1
| 24
| 55.4
|
CC1(CC1)C(=C)C(N)C1=CN=NS1
|
C=C(C(N)c1cnns1)C1(C)CC1
| false
|
CC(C1CCCC1)C(C)C1(C)CC1
|
C=C(Cc1cnns1)C1CC1
| 195.291
| 53.3184
| 1.8942
| 4
| 1
| 26
| 51.8
|
C=C1NC(=S)NC=CC1C#CC=O
|
C=C1NC(=S)NC=CC1C#CC=O
| true
|
CCCCC1CCCC(C)CC1C
|
C=C1CC=CNC(=S)N1
| 192.243
| 54.4794
| 0.31
| 2
| 2
| 21
| 41.13
|
OC(=O)C=C1OC(=C)S(=O)(=O)C1=C
|
C=C1OC(=CC(=O)O)C(=C)S1(=O)=O
| false
|
CC(C)CC1CC(C)C(C)(C)C1C
|
C=C1OC(=C)S(=O)(=O)C1=C
| 202.187
| 44.0036
| 0.3848
| 4
| 1
| 19
| 80.67
|
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