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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=COC1=CC2=C(S1)N=CN2N=C
|
C=COc1cc2c(ncn2N=C)s1
| false
|
CCCC1CC2CCC(CC)C2C1
|
c1nc2sccc2[nH]1
| 193.231
| 53.382
| 2.0838
| 5
| 0
| 20
| 39.41
|
CCN1CC=CN(N2CCC2)C1=S
|
CCN1CC=CN(N2CCC2)C1=S
| true
|
CCC1CCCC(C2CCC2)C1C
|
S=C1NCC=CN1N1CCC1
| 197.307
| 57.014
| 1.0432
| 2
| 0
| 28
| 9.72
|
CC1=C2N(C=CN(O)C2=O)C(=O)S1
|
Cc1sc(=O)n2ccn(O)c(=O)c12
| false
|
CC1CCC2C(C)CC(C)C2C1C
|
O=c1[nH]ccn2c(=O)scc12
| 198.203
| 47.7255
| 0.06842
| 6
| 1
| 19
| 63.71
|
CCC=C1C(O)CC2=C1SC=C2C
|
CCC=C1c2scc(C)c2CC1O
| false
|
CCCC1C(C)CC2C(C)CCC12
|
C=C1CCc2ccsc21
| 194.299
| 57.0348
| 2.76692
| 2
| 1
| 27
| 20.23
|
OCC1=C(C=NS1)C1=CC(=O)C=N1
|
O=C1C=NC(c2cnsc2CO)=C1
| false
|
CCC1CCCC1C1CCC(C)C1
|
O=C1C=NC(c2cnsc2)=C1
| 194.215
| 49.5128
| 0.6298
| 5
| 1
| 19
| 62.55
|
CCC1C2CNC3=C(NC12)SC=C3
|
CCC1C2CNc3ccsc3NC12
| false
|
CCC1C2CCC3CCCC3CC12
|
c1cc2c(s1)NC1CC1CN2
| 194.303
| 57.4904
| 2.6101
| 3
| 2
| 27
| 24.06
|
CCC(N(O)C(=S)NC)C(=O)OC
|
CCC(C(=O)OC)N(O)C(=S)NC
| false
|
CCC(C)C(C)C(CC)C(C)CC
| 206.267
| 51.3782
| 0.1335
| 4
| 2
| 27
| 61.8
|
|
CC=NN(C1CC1)S(=O)(=O)N(C)C
|
CC=NN(C1CC1)S(=O)(=O)N(C)C
| true
|
CCCC(C1CC1)C(C)(C)C(C)C
|
C1CC1
| 205.283
| 51.6338
| 0.2629
| 3
| 0
| 28
| 52.98
|
OC(C=C)C1OC1CS(=O)(=O)C=O
|
C=CC(O)C1OC1CS(=O)(=O)C=O
| false
|
CCC(C)C1CC1CC(C)(C)CC
|
C1CO1
| 206.219
| 45.4021
| -1.0943
| 5
| 1
| 23
| 83.97
|
CS(=O)(=O)NOCC1=C(Cl)C=CN1
|
CS(=O)(=O)NOCc1[nH]ccc1Cl
| false
|
CC1CCCC1CCCC(C)(C)C
|
c1cc[nH]c1
| 224.669
| 48.5712
| 0.6489
| 3
| 2
| 22
| 71.19
|
OCC=C1CON2C1CCS2(=O)=O
|
O=S1(=O)CCC2C(=CCO)CON21
| false
|
CCCC1CCC2C1CCC2(C)C
|
C=C1CON2C1CCS2(=O)=O
| 205.235
| 45.1516
| -0.7456
| 4
| 1
| 24
| 66.84
|
ClC1=CC2=C3C(CC2)=CNOC3=C1
|
Clc1cc2c3c(c1)ONC=C3CC2
| false
|
CC1CC2CCCC3CCC(C1)C32
|
C1=C2CCc3cccc(c32)ON1
| 193.633
| 51.5137
| 2.5241
| 2
| 1
| 21
| 21.26
|
CC(=C)NS(=O)(=O)OC1C=NN=C1
|
C=C(C)NS(=O)(=O)OC1C=NN=C1
| false
|
CC(C)CC(C)(C)CC1CCCC1
|
C1=NN=CC1
| 203.223
| 48.7265
| -0.1902
| 5
| 1
| 22
| 80.12
|
O=S1(=O)CC2CCC3CCCCC123
|
O=S1(=O)CC2CCC3CCCCC321
| false
|
CC1(C)CC2CCC3CCCCC321
|
O=S1(=O)CC2CCC3CCCCC321
| 200.303
| 51.1998
| 1.7538
| 2
| 0
| 29
| 34.14
|
CC12OC(C(N)C1=C)C1=C2SC=C1
|
C=C1C(N)C2OC1(C)c1sccc12
| false
|
CC1C2CC(C)(C1C)C1CCCC21
|
C=C1CC2OC1c1sccc12
| 193.271
| 52.6124
| 1.9317
| 3
| 1
| 24
| 35.25
|
CC12CC1C(=NO2)S(=O)(=O)CC=O
|
CC12CC1C(S(=O)(=O)CC=O)=NO2
| false
|
CCCC(C)(C)C1CCC2(C)CC12
|
C1=NOC2CC12
| 203.219
| 44.8828
| -0.2776
| 5
| 0
| 22
| 72.8
|
NC1=CSC(=N1)C(=O)CCN1CC1
|
Nc1csc(C(=O)CCN2CC2)n1
| false
|
CC1CCC(C(C)CCC2CC2)C1
|
O=C(CCN1CC1)c1nccs1
| 197.263
| 51.9139
| 0.6137
| 5
| 1
| 24
| 58.99
|
NC1CC1C#CC1=C(Cl)C(O)=CO1
|
NC1CC1C#Cc1occ(O)c1Cl
| false
|
CC1CC1CCC1CCC(C)C1C
|
C(#CC1CC1)c1ccco1
| 197.621
| 48.3432
| 1.3373
| 3
| 2
| 21
| 59.39
|
CC=C(C)COC=CC1=NC=NS1
|
CC=C(C)COC=Cc1ncns1
| false
|
CCC(C)CCCCC1CCCC1
|
c1ncsn1
| 196.275
| 54.326
| 2.4916
| 4
| 0
| 25
| 35.01
|
NN1SC(=NO)C2=C1CNCC2=C
|
C=C1CNCc2c1c(=NO)sn2N
| false
|
CCC1CC(C)C2CCCC(C)C12
|
C=C1CNCc2[nH]sc(=N)c21
| 198.251
| 50.5496
| -0.3303
| 6
| 3
| 23
| 75.57
|
NC1=C2NC(=O)NC2=C(S1)C1CO1
|
Nc1sc(C2CO2)c2[nH]c(=O)[nH]c12
| false
|
CC1CC2C(C)CC(C3CC3)C2C1
|
O=c1[nH]c2csc(C3CO3)c2[nH]1
| 197.219
| 49.9018
| 0.5712
| 4
| 3
| 20
| 87.2
|
CC1(C)CC2=CC=C(Cl)C=CC2=N1
|
CC1(C)CC2=CC=C(Cl)C=CC2=N1
| true
|
CC1CCC2CC(C)(C)CC2CC1
|
C1=CC=C2CCN=C2C=C1
| 193.677
| 57.29
| 3.2286
| 1
| 0
| 25
| 12.36
|
NC(C=CCC=C)C1=CSC(O)=C1
|
C=CCC=CC(N)c1csc(O)c1
| false
|
CCCCCC(C)C1CCC(C)C1
|
c1ccsc1
| 195.287
| 56.8662
| 2.5858
| 3
| 2
| 26
| 46.25
|
CC1CN(C)C2=CSN(C=C)C2=N1
|
C=CN1SC=C2C1=NC(C)CN2C
| false
|
CCC1CCC2C(C)CC(C)CC12
|
C1=C2NCCN=C2NS1
| 195.291
| 57.237
| 1.6675
| 4
| 0
| 26
| 18.84
|
ClC1=C2CC3(CC#N)CC3N2N=C1
|
N#CCC12Cc3c(Cl)cnn3C1C2
| false
|
CCCC12CC3C(C)CCC3C1C2
|
c1cc2n(n1)C1CC1C2
| 193.637
| 47.258
| 1.93748
| 3
| 0
| 21
| 41.61
|
CNC(C)(C#N)S(=O)(=O)C=COC
|
CNC(C)(C#N)S(=O)(=O)C=COC
| true
|
CCCCC(C)(C)C(C)(CC)CC
| 204.251
| 48.1465
| -0.02202
| 5
| 1
| 25
| 79.19
|
|
CC=C(CN)C(C)(O)C1=NSC=C1
|
CC=C(CN)C(C)(O)c1ccsn1
| false
|
CCC(CC)C(C)(C)C1CCCC1
|
c1cnsc1
| 198.291
| 54.4962
| 1.2556
| 4
| 2
| 27
| 59.14
|
NC(=S)NC=NC1CCC1CCO
|
NC(=S)NC=NC1CCC1CCO
| true
|
CCCC1CCC1CCCC(C)C
|
C1CCC1
| 201.295
| 56.6279
| 0.0089
| 3
| 3
| 28
| 70.64
|
CC(O)C1(O)CC2C(C)C1S2(=O)=O
|
CC1C2CC(O)(C(C)O)C1S2(=O)=O
| false
|
CC1C2CC(C)(C(C)C)C1C2(C)C
|
O=S1(=O)C2CCC1C2
| 206.263
| 46.9074
| -0.6963
| 4
| 2
| 27
| 74.6
|
CC12OC1C(=CC1=CSC=C1)C=C2
|
CC12C=CC(=Cc3ccsc3)C1O2
| false
|
CC12CCC(CC3CCCC3)C1C2
|
C1=CC2OC2C1=Cc1ccsc1
| 190.267
| 54.714
| 2.8588
| 2
| 0
| 23
| 12.53
|
OC1CS(=O)(=O)C2CCC=C2C=C1
|
O=S1(=O)CC(O)C=CC2=CCCC21
| false
|
CC1CCC2CCCC2C(C)(C)C1
|
O=S1(=O)CCC=CC2=CCCC21
| 200.259
| 50.0386
| 0.4207
| 3
| 1
| 25
| 54.37
|
CC1NC2=C(C=CS2)C1OC(C)=O
|
CC(=O)OC1c2ccsc2NC1C
| false
|
CC(C)CC1C(C)CC2CCCC21
|
c1cc2c(s1)NCC2
| 197.259
| 51.9107
| 2.1663
| 4
| 1
| 24
| 38.33
|
CNC(C)(C)C(=C)C1=NN=C(C)S1
|
C=C(c1nnc(C)s1)C(C)(C)NC
| false
|
CCC(C)(C)C(C)C1CCC(C)C1
|
c1nncs1
| 197.307
| 56.8187
| 1.85772
| 4
| 1
| 28
| 37.81
|
CCC(C)=C(C)C1(N)COS1(=O)=O
|
CCC(C)=C(C)C1(N)COS1(=O)=O
| true
|
CCC(C)C(C)C1(C)CCC1(C)C
|
O=S1(=O)CCO1
| 205.279
| 50.4552
| 0.7478
| 4
| 1
| 28
| 69.39
|
NN=CC1(NCC1S(O)(=O)=O)C#C
|
C#CC1(C=NN)NCC1S(=O)(=O)O
| false
|
CCCC1(CC)CCC1C(C)(C)C
|
C1CNC1
| 203.223
| 47.5827
| -1.8375
| 5
| 3
| 22
| 104.78
|
CNN=CCN1C(=N)SC=C1OC
|
CNN=CCn1c(OC)csc1=N
| false
|
CCCCCC1C(C)CCC1CC
|
N=c1[nH]ccs1
| 200.267
| 52.2674
| 0.24287
| 6
| 2
| 25
| 62.4
|
CCCC1NCC(=O)C2=C1SN=C2
|
CCCC1NCC(=O)c2cnsc21
| false
|
CCCC1CCC(C)C2CCCC12
|
O=C1CNCc2sncc21
| 196.275
| 52.0962
| 1.7702
| 4
| 1
| 25
| 41.99
|
CC=C1CC2=C(NC=C2Cl)C1(C)N
|
CC=C1Cc2c(Cl)c[nH]c2C1(C)N
| false
|
CCC1CC2C(C)CCC2C1(C)C
|
C=C1Cc2cc[nH]c2C1
| 196.681
| 54.8031
| 2.3444
| 1
| 2
| 26
| 41.81
|
CNC1=NC(N)=C(Cl)C(C=O)=C1N
|
CNc1nc(N)c(Cl)c(C=O)c1N
| false
|
CCC1CC(C)C(C)C(CC)C1C
|
c1ccncc1
| 200.629
| 53.006
| 0.7536
| 5
| 3
| 22
| 94.03
|
CC1CC1NC(=S)NC1=CN=NS1
|
CC1CC1NC(=S)Nc1cnns1
| false
|
CC(CC1CCCC1)CC1CC1C
|
S=C(Nc1cnns1)NC1CC1
| 214.319
| 56.8344
| 1.2329
| 4
| 2
| 23
| 49.84
|
NS(=O)(=O)NC1C2CC(N2)C1C#C
|
C#CC1C2CC(N2)C1NS(N)(=O)=O
| false
|
CCC1C2CC(C2)C1CC(C)(C)C
|
C1CC2CC1N2
| 201.251
| 47.6826
| -1.8584
| 3
| 3
| 24
| 84.22
|
CC(C)=C1C2CC2CC2=NSC=C12
|
CC(C)=C1c2csnc2CC2CC12
| false
|
CC(C)C1C2CCCC2CC2CC21
|
C=C1c2csnc2CC2CC12
| 191.299
| 55.683
| 3.1287
| 2
| 0
| 26
| 12.89
|
COS(=O)(=O)C1C2CC(=C)C(C)C12
|
C=C1CC2C(C1C)C2S(=O)(=O)OC
| false
|
CCC(C)(C)C1C2CC(C)C(C)C21
|
C=C1CC2CC2C1
| 202.275
| 49.6178
| 1.1732
| 3
| 0
| 27
| 43.37
|
ON1C=NNC2C(C=CS2(=O)=O)=C1
|
O=S1(=O)C=CC2=CN(O)C=NNC21
| false
|
CC1CCCC2C(CCC2(C)C)C1
|
O=S1(=O)C=CC2=CNC=NNC21
| 201.207
| 45.184
| -0.6238
| 6
| 2
| 20
| 82
|
CC(O)=CC1=C(Cl)C(C=NO)=CO1
|
CC(O)=Cc1occ(C=NO)c1Cl
| false
|
CCCC1CCC(CC(C)C)C1C
|
c1ccoc1
| 201.609
| 49.3783
| 2.6599
| 4
| 2
| 21
| 65.96
|
CC(=CC#C)S(=O)(=O)NC(=C)CN
|
C#CC=C(C)S(=O)(=O)NC(=C)CN
| false
|
CCCC(C)C(C)(C)CC(C)CC
| 200.263
| 52.8399
| -0.0848
| 3
| 2
| 25
| 72.19
|
|
O=S1(=O)CC=CC2=CCNC(=S)N12
|
O=S1(=O)CC=CC2=CCNC(=S)N21
| false
|
CC1CCCC2CCCC(C)(C)C12
|
O=S1(=O)CC=CC2=CCNC(=S)N21
| 216.287
| 53.4495
| -0.04
| 3
| 1
| 21
| 49.41
|
CCC1=C(SC=N1)C1(CCC1)C=C
|
C=CC1(c2scnc2CC)CCC1
| false
|
CCC1CCCC1C1(CC)CCC1
|
c1ncc(C2CCC2)s1
| 193.315
| 57.218
| 3.3132
| 2
| 0
| 28
| 12.89
|
NC(CC#C)C1=CC(=N)C(Cl)=CN1
|
C#CCC(N)c1cc(=N)c(Cl)c[nH]1
| false
|
CCCC(C)C1CCC(C)C(C)C1
|
N=c1cc[nH]cc1
| 195.653
| 52.0358
| 1.17067
| 2
| 3
| 23
| 65.66
|
CC(CC1=C(C)C=NS1)=CNC=O
|
CC(=CNC=O)Cc1sncc1C
| false
|
CCCCC(C)CC1CCCC1C
|
c1cnsc1
| 196.275
| 53.5117
| 1.64382
| 3
| 1
| 25
| 41.99
|
CNC(C)(C)CC(=C)S(=O)(=O)NO
|
C=C(CC(C)(C)NC)S(=O)(=O)NO
| false
|
CCC(C)(C)CC(C)C(C)(C)CC
| 208.283
| 50.7377
| 0.1968
| 4
| 3
| 29
| 78.43
|
|
CN1C(=S)NC(=C)C=C1OCCO
|
C=C1C=C(OCCO)N(C)C(=S)N1
| false
|
CCCCC1CC(C)CC(C)C1C
|
C=C1C=CNC(=S)N1
| 200.263
| 53.7575
| 0.1703
| 3
| 2
| 25
| 44.73
|
NN1N=NC(=O)C(Cl)=C1C(=C)C#C
|
C#CC(=C)c1c(Cl)c(=O)nnn1N
| false
|
CCC(C)C1C(C)CCC(C)C1C
|
O=c1cc[nH]nn1
| 196.597
| 49.3194
| -0.3481
| 5
| 1
| 18
| 73.8
|
CC1CCC2CN(C12)C1=NSN=N1
|
CC1CCC2CN(c3nnsn3)C12
| false
|
CC1CCC2CC(C3CCCC3)C12
|
C1CC2CN(c3nnsn3)C2C1
| 196.279
| 50.726
| 1.1678
| 5
| 0
| 25
| 41.91
|
CC1C2NC3C1C2C1=C(C)SC=C31
|
Cc1scc2c1C1C3NC2C1C3C
| false
|
CC1CCC2C3CC4C(C)C3C4C12
|
c1scc2c1C1NC3CC1C23
| 191.299
| 54.1157
| 2.43252
| 2
| 1
| 26
| 12.03
|
CCC=C(CCS(N)(=O)=O)C(N)=N
|
CCC=C(CCS(N)(=O)=O)C(=N)N
| false
|
CCCC(CCC(C)(C)C)C(C)C
| 205.283
| 52.8793
| -0.06263
| 3
| 3
| 28
| 110.03
|
|
CNC1=CC=C(N)C2=C(O)SN=C12
|
CNc1ccc(N)c2c(O)snc12
| false
|
CCC1CCC(C)C2C(C)CCC12
|
c1ccc2nscc2c1
| 195.247
| 55.2439
| 1.6258
| 5
| 3
| 22
| 71.17
|
CC1NN(C)S(=O)(=O)C1C1CCN1
|
CC1NN(C)S(=O)(=O)C1C1CCN1
| true
|
CC1CC(C)C(C)(C)C1C1CCC1
|
O=S1(=O)NNCC1C1CCN1
| 205.283
| 49.4762
| -1.1148
| 4
| 2
| 28
| 61.44
|
O=S1(=O)CC=CC2C=COC2=NN1
|
O=S1(=O)CC=CC2C=COC2=NN1
| true
|
CC1(C)CCCC2CCCC2CC1
|
O=S1(=O)CC=CC2C=COC2=NN1
| 200.219
| 47.2125
| -0.0508
| 4
| 1
| 21
| 67.76
|
NC1=C(SC=C1)N=C1N=CNC1=C
|
C=C1NC=NC1=Nc1sccc1N
| false
|
CC1CCCC1CC1CCCC1C
|
C=C1NC=NC1=Nc1cccs1
| 192.247
| 56.5941
| 1.5055
| 4
| 2
| 21
| 62.77
|
CC(=C)CS(=O)(=O)OCC(=O)C=O
|
C=C(C)CS(=O)(=O)OCC(=O)C=O
| false
|
CCC(C)CCC(C)(C)CC(C)C
| 206.219
| 45.6238
| -0.3231
| 5
| 0
| 23
| 77.51
|
|
CC1=CS(=O)(=O)NN=C(C)NC=C1
|
CC1=CS(=O)(=O)NN=C(C)NC=C1
| true
|
CC1CCCC(C)CC(C)(C)CC1
|
O=S1(=O)C=CC=CNC=NN1
| 201.251
| 51.1972
| 0.2599
| 4
| 2
| 24
| 70.56
|
OC1CNS(=O)(=O)C=CC1C1CO1
|
O=S1(=O)C=CC(C2CO2)C(O)CN1
| false
|
CC1CCC(C)(C)CCC1C1CC1
|
O=S1(=O)C=CC(C2CO2)CCN1
| 205.235
| 45.2993
| -1.191
| 4
| 2
| 24
| 78.93
|
COC1C(N)C(=C)CCOS1(=O)=O
|
C=C1CCOS(=O)(=O)C(OC)C1N
| false
|
CCC1C(C)C(C)CCCC1(C)C
|
C=C1CCOS(=O)(=O)CC1
| 207.251
| 47.4012
| -0.4075
| 5
| 1
| 26
| 78.62
|
CCN(C(=S)NO)C(CC)=NN=C
|
C=NN=C(CC)N(CC)C(=S)NO
| false
|
CCCC(CC)C(CC)C(C)CC
| 202.283
| 57.1752
| 0.9961
| 4
| 2
| 27
| 60.22
|
|
CNCC1=CNC2=NCS(=O)(=O)N12
|
CNCC1=CNC2=NCS(=O)(=O)N12
| true
|
CCCC1CCC2CCC(C)(C)C12
|
O=S1(=O)CN=C2NC=CN21
| 202.239
| 48.2062
| -1.3907
| 5
| 2
| 23
| 73.8
|
CCC(C(N)=N)C1=CSN=C1C=C
|
C=Cc1nscc1C(CC)C(=N)N
| false
|
CCC1CCCC1C(CC)C(C)C
|
c1cnsc1
| 195.291
| 57.1511
| 2.21567
| 3
| 2
| 26
| 62.76
|
OC1=CC(=O)C=C2C=NNC2=C1Cl
|
O=c1cc(O)c(Cl)c2[nH]ncc2c1
| false
|
CC1CC(C)C(C)C2CCCC2C1
|
O=c1cccc2[nH]ncc2c1
| 196.593
| 49.0385
| 1.2821
| 3
| 2
| 18
| 65.98
|
CC1=CC2CS(=O)(=O)C(O)CC2=C1
|
CC1=CC2CS(=O)(=O)C(O)CC2=C1
| true
|
CC1CC2CC(C)C(C)(C)CC2C1
|
O=S1(=O)CCC2=CC=CC2C1
| 200.259
| 49.7406
| 0.6258
| 3
| 1
| 25
| 54.37
|
CC(=O)CON=C1C=CNC=C1Cl
|
CC(=O)CON=c1cc[nH]cc1Cl
| false
|
CC(C)CCCC1CCCCC1C
|
N=c1cc[nH]cc1
| 200.625
| 47.9987
| 1.0894
| 3
| 1
| 22
| 54.45
|
N=CNC1C2CCS(=O)(=O)CC1N2
|
N=CNC1C2CCS(=O)(=O)CC1N2
| true
|
CCCC1C2CCC(C)(C)CC1C2
|
O=S1(=O)CCC2CC(C1)N2
| 203.267
| 49.6899
| -1.28943
| 4
| 3
| 26
| 82.05
|
CS(=O)(=O)C1=C(N=NS1)C#CC=O
|
CS(=O)(=O)c1snnc1C#CC=O
| false
|
CCCCC1CCCC1C(C)(C)C
|
c1csnn1
| 216.243
| 45.9608
| -0.508
| 6
| 0
| 17
| 76.99
|
CN1CC11C=COS(=O)(=O)C1=NO
|
CN1CC12C=COS(=O)(=O)C2=NO
| false
|
CCC1C(C)(C)CCCC12CC2C
|
N=C1C2(C=COS1(=O)=O)CN2
| 204.207
| 43.7273
| -0.668
| 6
| 1
| 21
| 78.97
|
CCOC1=C(C)N(CC=C1)C(N)=S
|
CCOC1=C(C)N(C(N)=S)CC=C1
| false
|
CCCC1CCCC(C(C)C)C1C
|
C1=CCNC=C1
| 198.291
| 56.9574
| 1.3698
| 2
| 1
| 27
| 38.49
|
COCC1C=CC(C)ONS1(=O)=O
|
COCC1C=CC(C)ONS1(=O)=O
| true
|
CCCC1CCC(C)CCC1(C)C
|
O=S1(=O)CC=CCON1
| 207.251
| 47.4065
| -0.1893
| 4
| 1
| 26
| 64.63
|
C=C(CNC(=S)N1CC=CC1)C=O
|
C=C(C=O)CNC(=S)N1CC=CC1
| false
|
CCC(C)CCC(C)C1CCCC1
|
C1=CCNC1
| 196.275
| 56.5177
| 0.4878
| 2
| 1
| 25
| 32.34
|
N=C1CCS(=O)(=O)CC(=N)N1C=O
|
N=C1CCS(=O)(=O)CC(=N)N1C=O
| true
|
CCC1C(C)CCC(C)(C)CC1C
|
N=C1CCS(=O)(=O)CC(=N)N1
| 203.223
| 46.6272
| -0.78216
| 5
| 2
| 22
| 102.15
|
NCC1=NC(C#C)=C(Cl)C2=C1OC2
|
C#Cc1nc(CN)c2c(c1Cl)CO2
| false
|
CCC1CC(CC)C2CCC2C1C
|
c1cc2c(cn1)OC2
| 194.621
| 49.4054
| 1.0674
| 3
| 1
| 20
| 48.14
|
NC(=S)N1OC(=O)COCC11CC1
|
NC(=S)N1OC(=O)COCC12CC2
| false
|
CC1CCCC2(CC2)C(C(C)C)C1
|
O=C1COCC2(CC2)NO1
| 202.235
| 47.5004
| -0.447
| 4
| 1
| 23
| 64.79
|
N1C2=CC3=CSC(O3)=NN=C1N=C2
|
C1=C2C=c3cnc([nH]3)=NN=C(O2)S1
| false
|
C1CC2CCC(C2)CC2CCC1C2
|
C1=C2C=c3cnc([nH]3)=NN=C(O2)S1
| 192.203
| 48.0277
| -0.3008
| 5
| 1
| 17
| 62.63
|
CC1CCC=COC2=C1SC(=O)N2
|
CC1CCC=COc2[nH]c(=O)sc21
| false
|
CC1CC2CCCCCC(C)C2C1
|
O=c1[nH]c2c(s1)CCCC=CO2
| 197.259
| 52.3567
| 2.2262
| 3
| 1
| 24
| 42.09
|
O=C1NC2=NCC3C=CC=C3N2S1
|
O=C1NC2=NCC3C=CC=C3N2S1
| true
|
CC1CC2CCC3CCCC3C2C1
|
O=C1NC2=NCC3C=CC=C3N2S1
| 193.231
| 50.9767
| 1.0993
| 4
| 1
| 20
| 44.7
|
NC1=C(Cl)C2=C(O1)N=C1OCC=C21
|
Nc1oc2c(c1Cl)C1=CCOC1=N2
| false
|
CC1CC2CC3CCCC3C2C1C
|
C1=C2C(=Nc3occc32)OC1
| 196.593
| 49.1544
| 1.9724
| 4
| 1
| 18
| 60.75
|
CC1OCC2=C1S(=O)(=O)N(C)CC2
|
CC1OCC2=C1S(=O)(=O)N(C)CC2
| true
|
CC1CCC2CCC(C)C(C)(C)C12
|
O=S1(=O)NCCC2=C1COC2
| 203.263
| 48.6068
| 0.3245
| 3
| 0
| 26
| 46.61
|
CNCCC(=C)C1CNNS1(=O)=O
|
C=C(CCNC)C1CNNS1(=O)=O
| false
|
CCCCC(C)C1CCCC1(C)C
|
O=S1(=O)CCNN1
| 205.283
| 51.5299
| -1.0417
| 4
| 3
| 28
| 70.23
|
CC(C)C(C=C)(C#N)C1=CSC=C1
|
C=CC(C#N)(c1ccsc1)C(C)C
| false
|
CCC(CC)(C(C)C)C1CCCC1
|
c1ccsc1
| 191.299
| 56.645
| 3.35148
| 2
| 0
| 26
| 23.79
|
CNC1=C(SC(=O)N1)C1COCO1
|
CNc1[nH]c(=O)sc1C1COCO1
| false
|
CCC1CC(C)CC1C1CCCC1
|
O=c1[nH]cc(C2COCO2)s1
| 202.235
| 49.1314
| 0.5235
| 5
| 2
| 23
| 63.35
|
OS(=O)(=O)CN1CCC2NC2C1=O
|
O=C1C2NC2CCN1CS(=O)(=O)O
| false
|
CC1C(CC(C)(C)C)CCC2CC21
|
O=C1NCCC2NC12
| 206.223
| 43.4573
| -1.5956
| 4
| 2
| 23
| 96.62
|
CS(=O)(=O)N1CC2NCC2(N)C=C1
|
CS(=O)(=O)N1C=CC2(N)CNC2C1
| false
|
CC(C)(C)C1CCC2(C)CCC2C1
|
C1=CC2CNC2CN1
| 203.267
| 49.3989
| -1.5554
| 4
| 2
| 26
| 75.43
|
OCC(=C)S(=O)(=O)CC1=CC=CO1
|
C=C(CO)S(=O)(=O)Cc1ccco1
| false
|
CCC(C)C(C)(C)CC1CCCC1
|
c1ccoc1
| 202.231
| 47.5576
| 0.7004
| 4
| 1
| 23
| 67.51
|
CC1CS(=O)(=O)CCN(O)C1=NO
|
CC1CS(=O)(=O)CCN(O)C1=NO
| true
|
CCC1C(C)CCC(C)(C)CC1C
|
N=C1CCS(=O)(=O)CCN1
| 208.239
| 45.5318
| -0.4702
| 5
| 2
| 25
| 90.2
|
CC1N(NC(N)=S)C2CC1(C2)C=C
|
C=CC12CC(C1)N(NC(N)=S)C2C
| false
|
CCC12CC(C1)C(CC(C)C)C2C
|
C1NC2CC1C2
| 197.307
| 56.8741
| 0.7735
| 2
| 2
| 28
| 41.29
|
CC1C2CC3(CO3)C1NN2C(N)=S
|
CC1C2CC3(CO3)C1NN2C(N)=S
| true
|
CC(C)C1CC2C(C)C1CC21CC1
|
C1C2CC3(CO3)C1NN2
| 199.279
| 51.8001
| -0.4038
| 3
| 2
| 26
| 53.82
|
CCCC(=NO)N1C=CSC1=NO
|
CCCC(=NO)n1ccsc1=NO
| false
|
CCCC(CC)C1CCCC1CC
|
N=c1[nH]ccs1
| 201.251
| 49.186
| 1.2754
| 6
| 2
| 24
| 70.11
|
CC1(N)CC(=CC2=C1C=CS2)C#C
|
C#CC1=Cc2sccc2C(C)(N)C1
| false
|
CCC1CC2CCCC2C(C)(C)C1
|
C1=Cc2sccc2CC1
| 189.283
| 57.2854
| 2.3423
| 2
| 1
| 24
| 26.02
|
CCCC1OCC1C1=C(C)SC=C1
|
CCCC1OCC1c1ccsc1C
| false
|
CCCC1CCC1C1CCCC1C
|
c1cc(C2COC2)cs1
| 196.315
| 56.445
| 3.33902
| 2
| 0
| 29
| 9.23
|
OC1C2C3CC1C1C(CS1(=O)=O)C23
|
O=S1(=O)CC2C3C4CC(C(O)C43)C21
| false
|
CC1C2CC3C1C3C1CC(C)(C)C21
|
O=S1(=O)CC2C3C4CC(CC43)C21
| 200.259
| 45.6486
| -0.3438
| 3
| 1
| 25
| 54.37
|
CC(C)=C1C(=C)NC(=N)NS1(=O)=O
|
C=C1NC(=N)NS(=O)(=O)C1=C(C)C
| false
|
CC1CC(C)C(C(C)C)C(C)(C)C1
|
C=C1NC(=N)NS(=O)(=O)C1=C
| 201.251
| 50.4319
| 0.25137
| 3
| 3
| 24
| 82.05
|
OC1C=NOCC1NC(=S)NC=C
|
C=CNC(=S)NC1CON=CC1O
| false
|
CCCC(C)CC1CCCCC1C
|
C1=NOCCC1
| 201.251
| 53.3052
| -0.6605
| 4
| 3
| 24
| 65.88
|
CNCC1CC(O)C2=C1SC(=O)O2
|
CNCC1CC(O)c2oc(=O)sc21
| false
|
CCCC1CC(C)C2CC(C)CC12
|
O=c1oc2c(s1)CCC2
| 201.247
| 49.0995
| 0.4414
| 5
| 2
| 24
| 62.47
|
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