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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NC(=O)CC1C1=NSC=C1Cl
|
CC1NC(=O)CC1c1nscc1Cl
| false
|
CC1CC(C)C(C2CCCC2C)C1
|
O=C1CC(c2ccsn2)CN1
| 216.693
| 52.0867
| 1.7885
| 3
| 1
| 22
| 41.99
|
CC1=CC(C=C)C2(CNS2(=O)=O)C1
|
C=CC1C=C(C)CC12CNS2(=O)=O
| false
|
CCC1CC(C)CC12CCC2(C)C
|
O=S1(=O)NCC12CC=CC2
| 199.275
| 51.7145
| 0.8104
| 2
| 1
| 26
| 46.17
|
CCC1CC(C=CC)S(=O)(=O)C1O
|
CC=CC1CC(CC)C(O)S1(=O)=O
| false
|
CCCC1CC(CC)C(C)C1(C)C
|
O=S1(=O)CCCC1
| 204.291
| 51.9266
| 1.0942
| 3
| 1
| 29
| 54.37
|
CCCC1=C(N)SC(=C1)C(=O)C=O
|
CCCc1cc(C(=O)C=O)sc1N
| false
|
CCCC1CC(C(C)CC)CC1C
|
c1ccsc1
| 197.259
| 53.1209
| 1.6644
| 4
| 1
| 24
| 60.16
|
ON=CN1C(=N)SC=C1C=CC#C
|
C#CC=Cc1csc(=N)n1C=NO
| false
|
CCCCC1CCC(C)C1CCC
|
N=c1[nH]ccs1
| 193.231
| 51.7072
| 0.94107
| 5
| 2
| 20
| 61.37
|
CC(C)CNCC(C)S(=O)(=O)C=C
|
C=CS(=O)(=O)C(C)CNCC(C)C
| false
|
CCC(C)(C)C(C)CCCC(C)C
| 205.323
| 56.2865
| 1.1788
| 3
| 1
| 32
| 46.17
|
|
CC1CNCC2OS(=O)(=O)NC2=N1
|
CC1CNCC2OS(=O)(=O)NC2=N1
| true
|
CC1CCCC2CC(C)(C)CC2C1
|
O=S1(=O)NC2=NCCNCC2O1
| 205.239
| 46.6952
| -1.3902
| 5
| 2
| 24
| 79.79
|
CC(N)(CN)C(=C)C1=CNC(=O)S1
|
C=C(c1c[nH]c(=O)s1)C(C)(N)CN
| false
|
CCC(C)(C)C(C)C1CCC(C)C1
|
O=c1[nH]ccs1
| 199.279
| 55.6205
| 0.1257
| 4
| 3
| 26
| 84.9
|
NS(=O)(=O)C=C1C2NC2C(O)C1=O
|
NS(=O)(=O)C=C1C(=O)C(O)C2NC12
| false
|
CC1C(C)C(CC(C)(C)C)C2CC12
|
C=C1C(=O)CC2NC12
| 204.207
| 42.9157
| -2.5572
| 5
| 3
| 21
| 119.4
|
CC1=NC=C2N1C(=O)C1=C2C=CS1
|
Cc1ncc2n1C(=O)c1sccc1-2
| false
|
CC1CCC2C3CCCC3C(C)C12
|
O=C1c2sccc2-c2cncn21
| 190.227
| 50.0055
| 1.92192
| 4
| 0
| 19
| 34.89
|
CNC1(C)C2CCC(C2)OS1(=O)=O
|
CNC1(C)C2CCC(C2)OS1(=O)=O
| true
|
CCC1(C)C2CCC(C2)CC1(C)C
|
O=S1(=O)CC2CCC(C2)O1
| 205.279
| 48.5985
| 0.4507
| 4
| 1
| 28
| 55.4
|
CC1NN(CCC2CC1N2)C(N)=S
|
CC1NN(C(N)=S)CCC2CC1N2
| false
|
CC(C)C1CCC2CC(C2)C(C)C1
|
C1CC2CC(CNN1)N2
| 200.311
| 56.0348
| -0.4407
| 3
| 3
| 29
| 53.32
|
CNC(=S)NOCC1(O)C(C)C1C
|
CNC(=S)NOCC1(O)C(C)C1C
| true
|
CCC(C)CCCC1(C)C(C)C1C
|
C1CC1
| 204.295
| 54.0232
| 0.0288
| 3
| 3
| 29
| 53.52
|
O=C1NCC11CC=COCS1(=O)=O
|
O=C1NCC12CC=COCS2(=O)=O
| false
|
CC1CCC12CCCCCC2(C)C
|
O=C1NCC12CC=COCS2(=O)=O
| 203.219
| 44.3695
| -0.8387
| 4
| 1
| 22
| 72.47
|
C=C1CC2(CN2)S(=O)(=O)NN1C=O
|
C=C1CC2(CN2)S(=O)(=O)NN1C=O
| true
|
CCC1CC(C)(C)C2(CC2)CC1C
|
C=C1CC2(CN2)S(=O)(=O)NN1
| 203.223
| 44.4492
| -1.5039
| 4
| 2
| 22
| 88.42
|
CCOCC1CC1(C)CS(N)(=O)=O
|
CCOCC1CC1(C)CS(N)(=O)=O
| true
|
CCCCC1CC1(C)CC(C)(C)C
|
C1CC1
| 207.295
| 50.6812
| 0.3376
| 3
| 1
| 30
| 69.39
|
O=CC1=C(CC2=CN=CS2)CC=C1
|
O=CC1=C(Cc2cncs2)CC=C1
| false
|
CCC1CCCC1CC1CCCC1
|
C1=CCC(Cc2cncs2)=C1
| 191.255
| 52.665
| 2.141
| 3
| 0
| 22
| 29.96
|
NN=C1CC2(CO2)COS(=O)(=O)C1
|
NN=C1CC2(CO2)COS(=O)(=O)C1
| true
|
CCC1CC(C)(C)CCC2(CC2)C1
|
N=C1CC2(CO2)COS(=O)(=O)C1
| 206.223
| 44.6612
| -1.1798
| 6
| 1
| 23
| 94.28
|
CC1=C(NSC1=NNC=N)C1CC1
|
Cc1c(C2CC2)[nH]sc1=NNC=N
| false
|
CCCCC1CCC(C2CC2)C1C
|
N=c1cc(C2CC2)[nH]s1
| 196.279
| 52.8641
| 1.27439
| 3
| 3
| 25
| 64.03
|
OC1CC2CC1C1NC(=S)NNC21
|
OC1CC2CC1C1NC(=S)NNC21
| true
|
CC1CCC2C3CC(C)C(C3)C2C1
|
S=C1NNC2C3CCC(C3)C2N1
| 199.279
| 51.8019
| -0.8934
| 3
| 4
| 26
| 56.32
|
CC1CON2C1=CCCOS2(=O)=O
|
CC1CON2C1=CCCOS2(=O)=O
| true
|
CC1CCC2C1CCCCC2(C)C
|
O=S1(=O)OCCC=C2CCON21
| 205.235
| 44.5268
| 0.4187
| 4
| 0
| 24
| 55.84
|
CC1=C(SC(N)=C1O)N1CC(=O)C1
|
Cc1c(N2CC(=O)C2)sc(N)c1O
| false
|
CC1CC(C2CC(C)C(C)C2C)C1
|
O=C1CN(c2cccs2)C1
| 198.247
| 52.3532
| 0.73342
| 5
| 2
| 23
| 66.56
|
CCCNN=C(C)C1=NSC(C)=C1
|
CCCNN=C(C)c1cc(C)sn1
| false
|
CCCCCC(C)C1CCC(C)C1
|
c1cnsc1
| 197.307
| 57.3557
| 2.17512
| 4
| 1
| 28
| 37.28
|
OCC1OCC2=NNC(=S)NC=C12
|
OCC1OCC2=NNC(=S)NC=C21
| false
|
CCC1CCC2CCC(C)CCC12
|
S=C1NC=C2COCC2=NN1
| 199.235
| 51.2132
| -0.9049
| 4
| 3
| 22
| 65.88
|
CONS(=O)(=O)N1CC(N)C1(C)C
|
CONS(=O)(=O)N1CC(N)C1(C)C
| true
|
CCCC(C)(C)C1CC(C)C1(C)C
|
C1CNC1
| 209.271
| 47.8249
| -1.1963
| 4
| 2
| 28
| 84.66
|
C=CCC1=CCC2=C(SC=C2)C=C1
|
C=CCC1=CCc2ccsc2C=C1
| false
|
CCCC1CCC2CCCC2CC1
|
C1=CCc2ccsc2C=C1
| 188.295
| 59.954
| 3.8199
| 1
| 0
| 25
| 0
|
CC1(C)C2OCC=C2C2=C1C=NS2
|
CC1(C)c2cnsc2C2=CCOC21
| false
|
CC1(C)C2CCCC2C2CCCC21
|
C1=C2c3sncc3CC2OC1
| 193.271
| 52.857
| 2.2165
| 3
| 0
| 24
| 22.12
|
O=S1(=O)NC=C2CCC(=CC12)C#N
|
N#CC1=CC2C(=CNS2(=O)=O)CC1
| false
|
CCC1CCC2CCC(C)(C)C2C1
|
O=S1(=O)NC=C2CCC=CC21
| 196.231
| 46.8565
| 0.41568
| 3
| 1
| 21
| 69.96
|
CNC1C2C(=C)C(NS2(=O)=O)C1=C
|
C=C1C2NS(=O)(=O)C(C2=C)C1NC
| false
|
CCC1C(C)C2CC(C)(C)C1C2C
|
C=C1CC2C(=C)C1NS2(=O)=O
| 200.263
| 50.7592
| -0.6294
| 3
| 2
| 25
| 58.2
|
CC1CC(=C)N2SN=CC2=NC=N1
|
C=C1CC(C)N=CN=C2C=NSN12
| false
|
CC1CCCC2CCCC2C(C)C1
|
C=C1CCN=CN=C2C=NSN12
| 194.263
| 57.068
| 1.6687
| 5
| 0
| 23
| 40.32
|
CC1=NN2C=NC(=O)CCC2=C1Cl
|
Cc1nn2c(c1Cl)CCC(=O)N=C2
| false
|
CC1CCC2CC(C)C(C)C2CC1
|
O=C1CCc2ccnn2C=N1
| 197.625
| 49.192
| 1.19412
| 3
| 0
| 21
| 47.25
|
CCC1OC=CC(O)C2=NSC=C12
|
CCC1OC=CC(O)c2nscc21
| false
|
CCC1CCCC(C)C2CCCC12
|
C1=COCc2csnc2C1
| 197.259
| 50.3308
| 2.1715
| 4
| 1
| 24
| 42.35
|
O=CC1C2CC(CNS1(=O)=O)C=C2
|
O=CC1C2C=CC(CNS1(=O)=O)C2
| false
|
CCC1C2CCC(CCC1(C)C)C2
|
O=S1(=O)CC2C=CC(CN1)C2
| 201.247
| 47.5115
| -0.3208
| 3
| 1
| 24
| 63.24
|
N=C1SN=C2C(C=O)C3CCC3N12
|
N=c1snc2n1C1CCC1C2C=O
| false
|
CCC1C2CCC2C2C(C)CCC12
|
N=c1snc2n1C1CCC1C2
| 195.247
| 46.5247
| 0.67127
| 5
| 1
| 22
| 58.74
|
C=NN=C1CC2OC(=C)C1S2(=O)=O
|
C=NN=C1CC2OC(=C)C1S2(=O)=O
| true
|
CCCC1CC2CC(C)C1C2(C)C
|
C=C1OC2CC(=N)C1S2(=O)=O
| 200.219
| 48.3218
| 0.1001
| 5
| 0
| 21
| 68.09
|
CN=CN(OCC#N)C1=NC=CS1
|
CN=CN(OCC#N)c1nccs1
| false
|
CCCCC(CCC)C1CCCC1
|
c1cscn1
| 196.235
| 50.574
| 1.06278
| 5
| 0
| 21
| 61.51
|
CN1NC(=S)N(O)C2CC1(C)C2N
|
CN1NC(=S)N(O)C2CC1(C)C2N
| true
|
CC1CC(C)C2(C)CC(C1C)C2C
|
S=C1NNC2CC(C2)N1
| 202.283
| 51.9076
| -0.7292
| 4
| 3
| 27
| 64.76
|
N=CN1CCC(O1)C1CNC(=S)N1
|
N=CN1CCC(C2CNC(=S)N2)O1
| false
|
CCC1CCC(C2CCC(C)C2)C1
|
S=C1NCC(C2CCNO2)N1
| 200.267
| 52.5041
| -0.55433
| 3
| 3
| 25
| 60.38
|
CC(CC#N)CC1=NSC=C1C#C
|
C#Cc1csnc1CC(C)CC#N
| false
|
CCCC(C)CC1CCCC1CC
|
c1cnsc1
| 190.271
| 53.147
| 2.21668
| 3
| 0
| 23
| 36.68
|
NC1=NC2(CO)C3C2S(=O)(=O)OC13
|
NC1=NC2(CO)C3C1OS(=O)(=O)C32
| false
|
CCC12CC(C)C3CC(C)(C)C1C32
|
O=S1(=O)OC2C=NC3C2C31
| 204.207
| 42.51
| -2.1847
| 6
| 2
| 21
| 101.98
|
CC(=C)N(C(=C)C1CN1)C(=S)NN
|
C=C(C)N(C(=C)C1CN1)C(=S)NN
| false
|
CCC(C)C(C(C)C)C(C)C1CC1
|
C1CN1
| 198.295
| 57.5048
| 0.0557
| 3
| 3
| 27
| 63.23
|
CC1C(CCCCO)NC(=S)N1O
|
CC1C(CCCCO)NC(=S)N1O
| true
|
CCCCCC1CC(C)C(C)C1C
|
S=C1NCCN1
| 204.295
| 53.546
| 0.4854
| 3
| 3
| 29
| 55.73
|
CC1=C(C)C(NS(=O)(=O)CN)=CO1
|
Cc1occ(NS(=O)(=O)CN)c1C
| false
|
CCC(C)(C)CC1CCC(C)C1C
|
c1ccoc1
| 204.251
| 49.7789
| 0.55434
| 4
| 2
| 25
| 85.33
|
N#CC1=CC(CO1)NC1=NN=CS1
|
N#CC1=CC(Nc2nncs2)CO1
| false
|
CCC1CCC(CC2CCCC2)C1
|
C1=CC(Nc2nncs2)CO1
| 194.219
| 46.9677
| 0.75628
| 6
| 1
| 19
| 70.83
|
CN1C(C#C)C2C=CCS(=O)(=O)C12
|
C#CC1C2C=CCS(=O)(=O)C2N1C
| false
|
CCC1C(C)C2C1CCCC2(C)C
|
O=S1(=O)CC=CC2CNC21
| 197.259
| 50.5888
| -0.1395
| 3
| 0
| 24
| 37.38
|
CN1C2(CC(C=C2)S1(=O)=O)C1CC1
|
CN1C2(C3CC3)C=CC(C2)S1(=O)=O
| false
|
CC1C(C)(C)C2CCC1(C1CC1)C2
|
O=S1(=O)NC2(C3CC3)C=CC1C2
| 199.275
| 49.6828
| 0.7389
| 2
| 0
| 26
| 37.38
|
NC(=S)NC1CC1CCC1CCN1
|
NC(=S)NC1CC1CCC1CCN1
| true
|
CC(C)CC1CC1CCC1CCC1
|
C1CC(CCC2CC2)N1
| 199.323
| 57.4578
| 0.3502
| 2
| 3
| 30
| 50.08
|
C=C1CCCN(C1)C1=CC(=O)NS1
|
C=C1CCCN(c2cc(=O)[nH]s2)C1
| false
|
CC1CCCC(C2CCC(C)C2)C1
|
C=C1CCCN(c2cc(=O)[nH]s2)C1
| 196.275
| 55.5267
| 1.5928
| 3
| 1
| 25
| 36.1
|
CCC(C#N)(C(C)=C)C1=CN=CS1
|
C=C(C)C(C#N)(CC)c1cncs1
| false
|
CCC(CC)(C(C)C)C1CCCC1
|
c1cscn1
| 192.287
| 54.51
| 2.89058
| 3
| 0
| 25
| 36.68
|
CC#CC(C)C1=NSN=C1C1CO1
|
CC#CC(C)c1nsnc1C1CO1
| false
|
CCCC(C)C1CCCC1C1CC1
|
c1nsnc1C1CO1
| 194.259
| 50.467
| 1.7362
| 4
| 0
| 23
| 38.31
|
C1CC(N1)C1C=CC2=CNSC2=N1
|
C1=CC(C2CCN2)N=C2SNC=C12
| false
|
C1CC(C2CCC3CCCC3C2)C1
|
C1=CC(C2CCN2)N=C2SNC=C12
| 193.275
| 55.5804
| 0.8205
| 4
| 2
| 24
| 36.42
|
NC(=S)NNC1CC(C1)NCCO
|
NC(=S)NNC1CC(NCCO)C1
| false
|
CCCCC1CC(CCC(C)C)C1
|
C1CCC1
| 204.299
| 54.9553
| -1.5629
| 4
| 5
| 29
| 82.34
|
NCC(=C)C1N(C=N)C=NS1(=O)=O
|
C=C(CN)C1N(C=N)C=NS1(=O)=O
| false
|
CCC(C)C1C(CC)CCC1(C)C
|
O=S1(=O)CNC=N1
| 202.239
| 50.0169
| -0.89183
| 4
| 2
| 23
| 99.61
|
NC1CC23COC=C2S(=O)(=O)NC13
|
NC1CC23COC=C2S(=O)(=O)NC13
| true
|
CC1CC23CCCC2C(C)(C)CC13
|
O=S1(=O)NC2CCC23COC=C31
| 202.235
| 44.9039
| -1.123
| 4
| 2
| 23
| 81.42
|
CC(O)(CCNC(=S)NC=N)C=O
|
CC(O)(C=O)CCNC(=S)NC=N
| false
|
CCCC(C)CCCC(C)(C)CC
| 203.267
| 53.8249
| -0.60243
| 4
| 4
| 26
| 85.21
|
|
CC=C1C=NNCC(=O)N1C(N)=S
|
CC=C1C=NNCC(=O)N1C(N)=S
| true
|
CCC1CCCCC(C)C1C(C)C
|
C=C1C=NNCC(=O)N1
| 198.251
| 53.8831
| -0.4486
| 4
| 2
| 23
| 70.72
|
CC12CC1OC1C(CC1=O)S2(=O)=O
|
CC12CC1OC1C(=O)CC1S2(=O)=O
| false
|
CC1CC2C1CC1CC1(C)C2(C)C
|
O=C1CC2C1OC1CC1S2(=O)=O
| 202.231
| 44.0148
| -0.3276
| 4
| 0
| 23
| 60.44
|
CC(C1CC1)C1=NC(N)=NC=C1Cl
|
CC(c1nc(N)ncc1Cl)C1CC1
| false
|
CC1CCC(C)C(C(C)C2CC2)C1
|
c1cc(CC2CC2)ncn1
| 197.669
| 52.5934
| 2.2257
| 3
| 1
| 25
| 51.8
|
CC12CC(C1)C1=CSC(NCC2)=C1
|
CC12CCNc3cc(cs3)C(C1)C2
| false
|
CC12CCCC3CCC(C3)C(C1)C2
|
c1sc2cc1C1CC(CCN2)C1
| 193.315
| 57.5077
| 3.4474
| 2
| 1
| 28
| 12.03
|
O=S1(=O)CN2NC=CC2=NCC=C1
|
O=S1(=O)C=CCN=C2C=CNN2C1
| false
|
CC1(C)CCCCC2CCCC2C1
|
O=S1(=O)C=CCN=C2C=CNN2C1
| 199.235
| 49.3435
| -0.3816
| 5
| 1
| 22
| 61.77
|
CN=C1SC(N)=CN1CC=CC=O
|
CN=c1sc(N)cn1CC=CC=O
| false
|
CCCCCC1CC(C)CC1CC
|
N=c1[nH]ccs1
| 197.263
| 53.4124
| 0.4174
| 5
| 1
| 24
| 60.38
|
COC12CS(=O)(=O)C(O1)C1C(O)C21
|
COC12CS(=O)(=O)C(O1)C1C(O)C12
| false
|
CCC12CC(C3C(C)C31)C(C)(C)C2
|
O=S1(=O)CC2OC1C1CC21
| 206.219
| 41.3866
| -1.2793
| 5
| 1
| 23
| 72.83
|
NCC1=NC(CC(=C)C2CO2)=CS1
|
C=C(Cc1csc(CN)n1)C1CO1
| false
|
CCC1CCC(CC(C)C2CC2)C1
|
C=C(Cc1cscn1)C1CO1
| 196.275
| 52.5894
| 1.0993
| 4
| 1
| 25
| 51.44
|
CC(CCC1=CSC(=O)N1)C=NN
|
CC(C=NN)CCc1csc(=O)[nH]1
| false
|
CCCC(C)CCC1CCC(C)C1
|
O=c1[nH]ccs1
| 199.279
| 55.1041
| 0.9496
| 4
| 2
| 26
| 71.24
|
N=C(C1CCC2=C1SN=N2)N1CC1
|
N=C(C1CCc2nnsc21)N1CC1
| false
|
CC(C1CC1)C1CCC2CCCC21
|
N=C(C1CCc2nnsc21)N1CC1
| 194.263
| 50.2707
| 0.86077
| 4
| 1
| 23
| 52.64
|
CNS(=O)(=O)C12CCCCC1(C)O2
|
CNS(=O)(=O)C12CCCCC1(C)O2
| true
|
CCC(C)(C)C12CCCCC1(C)C2
|
C1CCC2OC2C1
| 205.279
| 48.6685
| 0.5948
| 3
| 1
| 28
| 58.7
|
CC12CC(C1)CCC1=CC(O2)=CS1
|
CC12CC(CCc3cc(cs3)O1)C2
| false
|
CC12CC3CCC(CCC(C1)C2)C3
|
c1sc2cc1OC1CC(CC2)C1
| 194.299
| 54.397
| 3.2418
| 2
| 0
| 27
| 9.23
|
CC(C)=CC1=C(SC=C1O)C=NO
|
CC(C)=Cc1c(O)csc1C=NO
| false
|
CCCC1CCC(C)C1CC(C)C
|
c1ccsc1
| 197.259
| 54.6893
| 2.685
| 4
| 2
| 24
| 52.82
|
CC12CCOS(=O)(=O)C3CC1C2N3
|
CC12CCOS(=O)(=O)C3CC1C2N3
| true
|
CC1(C)CCCC2(C)C3CC1CC32
|
O=S1(=O)OCCC2C3CC1NC23
| 203.263
| 46.4145
| 0.0606
| 4
| 1
| 26
| 55.4
|
CC(=C)C(OC=C)=CC1=CSC=N1
|
C=COC(=Cc1cscn1)C(=C)C
| false
|
CCCC(CC1CCCC1)C(C)C
|
c1cscn1
| 193.271
| 56.187
| 3.2202
| 3
| 0
| 24
| 22.12
|
CC1NS(=O)(=O)C(=N)C2=CNN=C12
|
CC1NS(=O)(=O)C(=N)c2c[nH]nc21
| false
|
CC1CC(C)(C)C(C)C2CCCC12
|
N=C1c2c[nH]nc2CNS1(=O)=O
| 200.223
| 45.8869
| -0.27093
| 4
| 3
| 21
| 98.7
|
CNCC1(C)NC(C)=C(C)S1(=O)=O
|
CNCC1(C)NC(C)=C(C)S1(=O)=O
| true
|
CCCC1(C)CC(C)C(C)C1(C)C
|
O=S1(=O)C=CNC1
| 204.295
| 52.7612
| 0.1914
| 4
| 2
| 29
| 58.2
|
CN1C(=S)NC(=O)C(=N)C1=C(C)O
|
CC(O)=C1C(=N)C(=O)NC(=S)N1C
| false
|
CC(C)C1C(C)C(C)CC(C)C1C
|
C=C1NC(=S)NC(=O)C1=N
| 199.235
| 51.5592
| 0.14217
| 4
| 3
| 22
| 76.42
|
CC1=CN2C=CC(Cl)=C2C(=C)CO1
|
C=C1COC(C)=Cn2ccc(Cl)c21
| false
|
CC1CCC(C)C2C(C)CCC2C1
|
C=C1COC=Cn2cccc21
| 195.649
| 54.375
| 3.0032
| 2
| 0
| 23
| 14.16
|
CC12CC1NNC1=C(SC=C1)N=N2
|
CC12CC1NNc1ccsc1N=N2
| false
|
CC12CCC3CCCC3CCC1C2
|
c1cc2c(s1)N=NC1CC1NN2
| 194.263
| 52.4034
| 2.2929
| 5
| 2
| 23
| 48.78
|
CN(NC1=CC2=C(S1)C=CO2)C=N
|
CN(C=N)Nc1cc2occc2s1
| false
|
CCC(C)CC1CC2CCCC2C1
|
c1cc2sccc2o1
| 195.247
| 54.2604
| 2.36007
| 4
| 2
| 22
| 52.26
|
NC(=O)C=NNCC1=CSC=C1O
|
NC(=O)C=NNCc1cscc1O
| false
|
CC(C)CCCCC1CCCC1C
|
c1ccsc1
| 199.235
| 50.5099
| 0.0144
| 5
| 3
| 22
| 87.71
|
OCC1C=CC2OS(=O)(=O)C(O)C12
|
O=S1(=O)OC2C=CC(CO)C2C1O
| false
|
CCC1CCC2CC(C)(C)C(C)C12
|
O=S1(=O)CC2CC=CC2O1
| 206.219
| 43.0054
| -1.1721
| 5
| 2
| 23
| 83.83
|
COC12CNS(=O)(=O)C1ON=C2C
|
COC12CNS(=O)(=O)C1ON=C2C
| true
|
CCC12CCC(C)(C)C1CCC2C
|
O=S1(=O)NCC2C=NOC21
| 206.223
| 44.6445
| -0.9632
| 5
| 1
| 23
| 76.99
|
CCN1C(C)=C(OC=C)SC1=NO
|
C=COc1sc(=NO)n(CC)c1C
| false
|
CCCC1CC(CC)C(CC)C1C
|
N=c1[nH]ccs1
| 200.263
| 50.8945
| 1.69012
| 5
| 1
| 25
| 46.75
|
CC(C)NC(CO)(C#C)S(N)(=O)=O
|
C#CC(CO)(NC(C)C)S(N)(=O)=O
| false
|
CCC(CC)(CC(C)C)C(C)(C)C
| 206.267
| 50.0287
| -1.4053
| 4
| 3
| 27
| 92.42
|
|
CC1(C=C)C(C=C)N(C(N)=S)C1=O
|
C=CC1N(C(N)=S)C(=O)C1(C)C=C
| false
|
CCC1C(C(C)C)C(C)C1(C)CC
|
O=C1CCN1
| 196.275
| 55.9204
| 0.8191
| 2
| 1
| 25
| 46.33
|
O=S1(=O)OC2CC1=COCC#CC2
|
O=S1(=O)OC2CC#CCOC=C1C2
| false
|
CC1(C)CC2CCCCCCC1C2
|
O=S1(=O)OC2CC#CCOC=C1C2
| 200.215
| 44.8378
| 0.3702
| 4
| 0
| 21
| 52.6
|
OCCS(=O)(=O)CCC1=NSC=N1
|
O=S(=O)(CCO)CCc1ncsn1
| false
|
CCCC(C)(C)CCC1CCCC1
|
c1ncsn1
| 222.291
| 49.3526
| -0.5123
| 6
| 1
| 23
| 80.15
|
CNCC(N)C1=C(Cl)C(N)=C(O)O1
|
CNCC(N)c1oc(O)c(N)c1Cl
| false
|
CCCC(C)C1CC(C)C(C)C1C
|
c1ccoc1
| 205.645
| 50.6503
| 0.44
| 5
| 4
| 25
| 97.44
|
NC1C2NNC(=S)NCC2C1C#C
|
C#CC1C(N)C2NNC(=S)NCC12
| false
|
CCC1C(C)C2CCC(C)CCC12
|
S=C1NCC2CCC2NN1
| 196.279
| 54.4485
| -1.4562
| 3
| 4
| 25
| 62.11
|
NCC1=COCC1(C#C)S(O)(=O)=O
|
C#CC1(S(=O)(=O)O)COC=C1CN
| false
|
CCC1CCCC1(CC)C(C)(C)C
|
C1=COCC1
| 203.219
| 46.202
| -0.881
| 4
| 2
| 22
| 89.62
|
CNC1C=CN2SC(=O)C(C#N)=C12
|
CNC1C=Cn2sc(=O)c(C#N)c21
| false
|
CCC1CCC2CC(C)C(CC)C12
|
O=c1cc2n(s1)C=CC2
| 193.231
| 50.4247
| 0.52628
| 5
| 1
| 20
| 57.82
|
NN=COC1=CCC(=C1)S(N)(=O)=O
|
NN=COC1=CCC(S(N)(=O)=O)=C1
| false
|
CCCCC1CCC(C(C)(C)C)C1
|
C1=CCC=C1
| 203.223
| 47.6546
| -0.635
| 5
| 2
| 22
| 107.77
|
CN=C1SC2=C(CN(O2)C=N)N1C
|
CN=c1sc2c(n1C)CN(C=N)O2
| false
|
CCC1CC2CC(CC)C(C)C2C1
|
N=c1[nH]c2c(s1)ONC2
| 198.251
| 49.7317
| 0.33357
| 5
| 1
| 23
| 53.61
|
NC1=CN2CS(=O)(=O)NC=CC2=C1
|
Nc1cc2n(c1)CS(=O)(=O)NC=C2
| false
|
CC1CC2CCCC(C)(C)CC2C1
|
O=S1(=O)Cn2cccc2C=CN1
| 199.235
| 49.9339
| -0.0685
| 4
| 2
| 22
| 77.12
|
CCC=CC(OC=C)S(=O)(=O)CC
|
C=COC(C=CCC)S(=O)(=O)CC
| false
|
CCCCC(CCC)C(C)(C)CC
| 204.291
| 53.9618
| 1.8735
| 3
| 0
| 29
| 43.37
|
|
CC1C2C(COS2(=O)=O)C1(C)C=C
|
C=CC1(C)C(C)C2C1COS2(=O)=O
| false
|
CCC1(C)C(C)C2C1CCC2(C)C
|
O=S1(=O)OCC2CCC21
| 202.275
| 49.6178
| 1.1732
| 3
| 0
| 27
| 43.37
|
CC1C(C2=NSC=C12)C1=CCOC1
|
CC1c2csnc2C1C1=CCOC1
| false
|
CC1C2CCCC2C1C1CCCC1
|
C1=C(C2Cc3csnc32)COC1
| 193.271
| 52.172
| 2.3004
| 3
| 0
| 24
| 22.12
|
CC1=C(C(=NO)C#C)C(=NS1)C#C
|
C#CC(=NO)c1c(C#C)nsc1C
| false
|
CCC(CC)C1C(C)CCC1CC
|
c1cnsc1
| 190.227
| 51.9425
| 1.24432
| 4
| 1
| 19
| 45.48
|
CCN(C)C1=C(Cl)C(Cl)=C(N)N1N
|
CCN(C)c1c(Cl)c(Cl)c(N)n1N
| false
|
CCC(C)C1C(C)C(C)C(C)C1C
|
c1cc[nH]c1
| 223.107
| 57.9588
| 1.547
| 4
| 2
| 25
| 60.21
|
CN=C1SC(C#N)=C(CC=C)N1O
|
C=CCc1c(C#N)sc(=NC)n1O
| false
|
CCCC1C(CC)CC(CC)C1C
|
N=c1[nH]ccs1
| 195.247
| 49.5965
| 0.91758
| 5
| 1
| 22
| 61.31
|
CC#CCNC1=C(Cl)C(N)=CN1N
|
CC#CCNc1c(Cl)c(N)cn1N
| false
|
CCCCCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 198.657
| 55.9445
| 0.8727
| 4
| 3
| 24
| 69
|
OC1CN(C(=O)NCC=C)S1(=O)=O
|
C=CCNC(=O)N1CC(O)S1(=O)=O
| false
|
CCCCC(C)C1CC(C)C1(C)C
|
O=S1(=O)CCN1
| 206.223
| 45.2283
| -1.1542
| 4
| 2
| 23
| 86.71
|
CC1N(C)N2C=NC(=O)C2S1(=O)=O
|
CC1N(C)N2C=NC(=O)C2S1(=O)=O
| true
|
CC1CCC2C(C)C(C)C(C)(C)C12
|
O=C1N=CN2NCS(=O)(=O)C12
| 203.223
| 45.2708
| -1.1958
| 5
| 0
| 22
| 70.05
|
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