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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CCC(C1)=CCC1=CSC=C1
|
CN1CCC(=CCc2ccsc2)C1
| false
|
CC1CCC(CCC2CCCC2)C1
|
C(Cc1ccsc1)=C1CCNC1
| 193.315
| 58.22
| 2.5525
| 2
| 0
| 28
| 3.24
|
OCC1=C2C=CNN2C(S1)=NN=C
|
C=NN=c1sc(CO)c2cc[nH]n12
| false
|
CCCC1CC(CC)C2CCCC12
|
N=c1scc2cc[nH]n12
| 196.235
| 50.6595
| 0.3375
| 5
| 2
| 21
| 65.15
|
C=C1OC=C2OCS(=O)(=O)C(=C)C12
|
C=C1OC=C2OCS(=O)(=O)C(=C)C12
| true
|
CC1CCC2CCC(C)(C)C(C)C12
|
C=C1OC=C2OCS(=O)(=O)C(=C)C12
| 200.215
| 45.8098
| 0.9041
| 4
| 0
| 21
| 52.6
|
CC1CC2=C(Cl)C(CN=CN1)=CS2
|
CC1Cc2scc(c2Cl)CN=CN1
| false
|
CC1CCCCC2CCC(C1)C2C
|
C1=NCc2csc(c2)CCN1
| 214.721
| 57.8267
| 2.464
| 3
| 1
| 24
| 24.39
|
C=CC1C=CC2OC12C1=CSC=C1
|
C=CC1C=CC2OC12c1ccsc1
| false
|
CCC1CCC2CC12C1CCCC1
|
C1=CC2OC2(c2ccsc2)C1
| 190.267
| 53.697
| 2.7142
| 2
| 0
| 23
| 12.53
|
O=CC1CCC2=CNS(=O)(=O)NC12
|
O=CC1CCC2=CNS(=O)(=O)NC21
| false
|
CCC1CCC2CCC(C)(C)CC12
|
O=S1(=O)NC=C2CCCC2N1
| 202.235
| 45.8502
| -0.7146
| 3
| 2
| 23
| 75.27
|
CC#CC12CN(C1)C1=C2NSC1=O
|
CC#CC12CN(C1)c1c2[nH]sc1=O
| false
|
CCCC12CC(C1)C1C(C)CCC12
|
O=c1s[nH]c2c1N1CC2C1
| 192.243
| 52.2807
| 0.5311
| 3
| 1
| 21
| 36.1
|
CCC12OCCC1C2(O)S(N)(=O)=O
|
CCC12OCCC1C2(O)S(N)(=O)=O
| true
|
CCC12CCCC1C2(C)C(C)(C)C
|
C1CC2CC2O1
| 207.251
| 45.138
| -0.8376
| 4
| 2
| 26
| 89.62
|
CC1C(O)C(=C)C(=C)S(=O)(=O)N1O
|
C=C1C(=C)S(=O)(=O)N(O)C(C)C1O
| false
|
CC1C(C)C(C)C(C)(C)C(C)C1C
|
C=C1CCNS(=O)(=O)C1=C
| 205.235
| 46.2941
| -0.1597
| 4
| 2
| 24
| 77.84
|
CNC(C)C(C#C)S(=O)(=O)C(C)=O
|
C#CC(C(C)NC)S(=O)(=O)C(C)=O
| false
|
CCC(C)C(CC)C(C)(C)C(C)C
| 203.263
| 50.7435
| -0.4426
| 4
| 1
| 26
| 63.24
|
|
CCC(O)C1N(C)C(=S)NC1=NC
|
CCC(O)C1C(=NC)NC(=S)N1C
| false
|
CCC(C)C1C(CC)CC(C)C1C
|
N=C1CNC(=S)N1
| 201.295
| 56.9415
| -0.0259
| 3
| 2
| 28
| 47.86
|
S=C1NC2=COC=CCN=C(N1)N2
|
S=C1NC2=COC=CCN=C(N1)N2
| true
|
CC1CC2CCCCCCC(C1)C2
|
S=C1NC2=COC=CCN=C(N1)N2
| 196.235
| 52.6151
| -0.2475
| 4
| 3
| 21
| 57.68
|
CCN1C=NC2=C(OC1=O)SC=C2
|
CCN1C=Nc2ccsc2OC1=O
| false
|
CCC1CCC2CCCC2CC1C
|
O=C1NC=Nc2ccsc2O1
| 196.231
| 50.875
| 2.2422
| 4
| 0
| 21
| 41.9
|
CC1N=C(C#N)N(C)S(=O)(=O)C1=C
|
C=C1C(C)N=C(C#N)N(C)S1(=O)=O
| false
|
CCC1CC(C)C(C)C(C)(C)C1C
|
C=C1CN=CNS1(=O)=O
| 199.235
| 48.3328
| 0.08588
| 4
| 0
| 22
| 73.53
|
CC1C=CS(=O)(=O)C2(C)COC1C2
|
CC1C=CS(=O)(=O)C2(C)COC1C2
| true
|
CC1CCC(C)(C)C2(C)CCC1C2
|
O=S1(=O)C=CCC2CC1CO2
| 202.275
| 49.9858
| 1.1122
| 3
| 0
| 27
| 43.37
|
CC(C)C=CC1(C)OS(=O)(=O)C=C1
|
CC(C)C=CC1(C)C=CS(=O)(=O)O1
| false
|
CC(C)CCC1(C)CCC(C)(C)C1
|
O=S1(=O)C=CCO1
| 202.275
| 51.5278
| 1.831
| 3
| 0
| 27
| 43.37
|
CNN1CC(=NS(C)(=O)=O)N=C1C
|
CNN1CC(=NS(C)(=O)=O)N=C1C
| true
|
CCC1CC(CC(C)(C)C)CC1C
|
N=C1CNC=N1
| 204.255
| 51.1535
| -0.7871
| 4
| 1
| 25
| 74.13
|
CC1(CC1S(N)(=O)=O)S(=O)(=O)C=C
|
C=CS(=O)(=O)C1(C)CC1S(N)(=O)=O
| false
|
CCC(C)(C)C1(C)CC1C(C)(C)C
|
C1CC1
| 225.291
| 49.034
| -0.6358
| 4
| 1
| 24
| 94.3
|
CN1C=CC2CC2N(C(N)=S)C1=N
|
CN1C=CC2CC2N(C(N)=S)C1=N
| true
|
CC(C)C1C(C)C(C)CCC2CC21
|
N=C1NC=CC2CC2N1
| 196.279
| 55.1491
| 0.31437
| 2
| 2
| 25
| 56.35
|
NC1=C(CCC2(N)CCC2)SN=C1
|
Nc1cnsc1CCC1(N)CCC1
| false
|
CC1CCCC1CCC1(C)CCC1
|
c1cc(CCC2CCC2)sn1
| 197.307
| 55.6168
| 1.5393
| 4
| 2
| 28
| 64.93
|
CC1C2(CN2C=O)CN(C)S1(=O)=O
|
CC1C2(CN2C=O)CN(C)S1(=O)=O
| true
|
CCC1CC12CC(C)C(C)(C)C2C
|
O=S1(=O)CC2(CN2)CN1
| 204.251
| 46.5128
| -1.1391
| 3
| 0
| 25
| 57.46
|
S=C1NN=C2CC=CC2N1CC#C
|
C#CCN1C(=S)NN=C2CC=CC21
| false
|
CCCC1C(C)CCC2CCCC21
|
S=C1NN=C2CC=CC2N1
| 191.259
| 56.2527
| 0.4942
| 2
| 1
| 22
| 27.63
|
CN1C(=S)NN2CC2C1=CCCN
|
CN1C(=S)NN2CC2C1=CCCN
| true
|
CCCCC1C(C)C(C)CC2CC21
|
C=C1NC(=S)NN2CC12
| 198.295
| 55.7451
| -0.3618
| 3
| 2
| 27
| 44.3
|
CCC1C(C)C1CN=C1NC=CS1
|
CCC1C(C)C1CN=c1[nH]ccs1
| false
|
CCC1C(C)C1CCC1CCCC1
|
c1csc(=NCC2CC2)[nH]1
| 196.319
| 55.5347
| 2.269
| 2
| 1
| 29
| 28.15
|
NC1=NC2CC(C(O)C1=O)S2(=O)=O
|
NC1=NC2CC(C(O)C1=O)S2(=O)=O
| true
|
CC1CC2CC(C(C)C1C)C2(C)C
|
O=C1C=NC2CC(C1)S2(=O)=O
| 204.207
| 43.749
| -2.1996
| 6
| 2
| 21
| 109.82
|
CC1NN=C(C#N)N2CC2S1(=O)=O
|
CC1NN=C(C#N)N2CC2S1(=O)=O
| true
|
CCC1CCC(C)C(C)(C)C2CC12
|
O=S1(=O)CNN=CN2CC21
| 200.223
| 45.0595
| -1.17082
| 6
| 1
| 21
| 85.33
|
CC1=C(O)SN(C1=N)C1=NC=CN1
|
Cc1c(O)sn(-c2ncc[nH]2)c1=N
| false
|
CC1CC(C2CCCC2)C(C)C1C
|
N=c1ccsn1-c1ncc[nH]1
| 196.235
| 48.0482
| 0.75539
| 5
| 3
| 21
| 77.69
|
CN1C=C2OCCC2=NOS1(=O)=O
|
CN1C=C2OCCC2=NOS1(=O)=O
| true
|
CC1CC2CCCC2CCC1(C)C
|
O=S1(=O)NC=C2OCCC2=NO1
| 204.207
| 43.8548
| -0.1891
| 5
| 0
| 21
| 68.2
|
C=CS(=O)(=O)C1COC(O1)C1CC1
|
C=CS(=O)(=O)C1COC(C2CC2)O1
| false
|
CCC(C)(C)C1CCC(C2CC2)C1
|
C1COC(C2CC2)O1
| 204.247
| 46.4538
| 0.6537
| 4
| 0
| 25
| 52.6
|
CCC1OCC2=C1N=C(S2)C#CC
|
CC#Cc1nc2c(s1)COC2CC
| false
|
CCCC1CC2CCC(CC)C2C1
|
c1nc2c(s1)COC2
| 193.271
| 52.487
| 2.4958
| 3
| 0
| 24
| 22.12
|
CCCC1=NC(=NO1)C1=NC=NS1
|
CCCc1nc(-c2ncns2)no1
| false
|
CCCC1CCC(C2CCCC2)C1
|
c1nsc(-c2ncon2)n1
| 196.235
| 47.196
| 1.5406
| 6
| 0
| 21
| 64.7
|
CC(=O)N1C=NC2=C1C(CN)=CS2
|
CC(=O)n1cnc2scc(CN)c21
| false
|
CCC1CCC2CCC(C(C)C)C12
|
c1nc2sccc2[nH]1
| 195.247
| 51.8019
| 1.2166
| 5
| 1
| 22
| 60.91
|
COC1(C)CC2NC3C1C2S3(=O)=O
|
COC1(C)CC2NC3C1C2S3(=O)=O
| true
|
CCC1(C)CC2CC3C1C2C3(C)C
|
O=S1(=O)C2NC3CCC2C31
| 203.263
| 46.9405
| -0.4937
| 4
| 1
| 26
| 55.4
|
CCNCC#CC(O)C1=CC=NS1
|
CCNCC#CC(O)c1ccns1
| false
|
CCCCCCC(C)C1CCCC1
|
c1cnsc1
| 196.275
| 53.3935
| 0.7894
| 4
| 2
| 25
| 45.15
|
NC1=NC=C2SN=C(CC3CC3)N12
|
Nc1ncc2snc(CC3CC3)n12
| false
|
CC1CCC2CCC(CC3CC3)C12
|
c1ncn2c(CC3CC3)nsc12
| 194.263
| 51.7044
| 1.3255
| 5
| 1
| 23
| 56.21
|
CNN1C(=C)C2C3CC3CN2C1=S
|
C=C1C2C3CC3CN2C(=S)N1NC
| false
|
CCC1C(C)C2CC3CC3C2C1C
|
C=C1NC(=S)N2CC3CC3C12
| 195.291
| 54.7277
| 0.5553
| 2
| 1
| 26
| 18.51
|
COC1C2NC(NC12)=CS(N)(=O)=O
|
COC1C2NC(=CS(N)(=O)=O)NC21
| false
|
CCC1C2CC(CC(C)(C)C)CC12
|
C=C1NC2CC2N1
| 205.239
| 45.8346
| -1.9676
| 5
| 3
| 24
| 93.45
|
CC(O)C12NC(=S)NC1C(C)C2N
|
CC1C(N)C2(C(C)O)NC(=S)NC12
| false
|
CC1CC2C(C)C(C)C2(C(C)C)C1
|
S=C1NC2CCC2N1
| 201.295
| 54.2086
| -1.0707
| 3
| 4
| 28
| 70.31
|
NC1=C2SC(CC#C)=NN2C(=N)S1
|
C#CCc1nn2c(=N)sc(N)c2s1
| false
|
CCCC1CC2C(C)CC(C)C2C1
|
N=c1scc2scnn12
| 210.287
| 53.7501
| 0.69467
| 6
| 2
| 19
| 67.17
|
CC12CCC1C1(CC1O2)S(C)(=O)=O
|
CC12CCC1C1(S(C)(=O)=O)CC1O2
| false
|
CC12CCC1C1(C(C)(C)C)CC1C2
|
C1CC2C1OC1CC12
| 202.275
| 48.1938
| 0.741
| 3
| 0
| 27
| 43.37
|
CN1OC2CC(NC1=S)C1CNC21
|
CN1OC2CC(NC1=S)C1CNC21
| true
|
CC1CC2CC(CC1C)C1CCC21
|
S=C1NOC2CC(N1)C1CNC21
| 199.279
| 52.0554
| -0.5332
| 3
| 2
| 26
| 36.53
|
CCC1OC2C(C=CS2(=O)=O)=C1C
|
CCC1OC2C(=C1C)C=CS2(=O)=O
| false
|
CCC1CC2C(CCC2(C)C)C1C
|
O=S1(=O)C=CC2=CCOC21
| 200.259
| 49.7118
| 1.3799
| 3
| 0
| 25
| 43.37
|
CCC(CNC)N=C1NC(=O)NS1
|
CCC(CNC)N=c1[nH]c(=O)[nH]s1
| false
|
CCCC(CC)CC1CCC(C)C1
|
N=c1[nH]c(=O)[nH]s1
| 202.283
| 52.8591
| -0.3368
| 4
| 3
| 27
| 73.04
|
COC(=CC)C(O)S(=O)(=O)N(C)N
|
CC=C(OC)C(O)S(=O)(=O)N(C)N
| false
|
CCC(CC)C(C)C(C)(C)C(C)C
| 210.255
| 47.643
| -1.0097
| 5
| 2
| 27
| 92.86
|
|
CN(CCC1=CSC(N)=C1)C(C)=N
|
CC(=N)N(C)CCc1csc(N)c1
| false
|
CC1CCC(CCC(C)C(C)C)C1
|
c1ccsc1
| 197.307
| 58.4661
| 1.80177
| 3
| 2
| 28
| 53.11
|
N=CN1CCC(C1)N1C=CSC1=N
|
N=CN1CCC(n2ccsc2=N)C1
| false
|
CCC1CCC(C2CCCC2C)C1
|
N=c1sccn1C1CCNC1
| 196.279
| 52.1744
| 0.88294
| 4
| 2
| 25
| 55.87
|
CN(N)S(=O)(=O)CC12CC1C=NO2
|
CN(N)S(=O)(=O)CC12CC1C=NO2
| true
|
CC(C)C(C)(C)CC12CCCC1C2
|
C1=NOC2CC12
| 205.239
| 46.1522
| -1.1036
| 5
| 1
| 24
| 84.99
|
NC(=S)NC(=N)C(CCC#C)C=C
|
C#CCCC(C=C)C(=N)NC(N)=S
| false
|
CCCCC(CC)C(C)CC(C)C
| 195.291
| 59.4018
| 1.01247
| 2
| 3
| 26
| 61.9
|
|
C=CC1=NSC(CC=NOC=O)=C1
|
C=Cc1cc(CC=NOC=O)sn1
| false
|
CCCCCCC1CCC(CC)C1
|
c1cnsc1
| 196.231
| 51.55
| 1.4874
| 5
| 0
| 21
| 51.55
|
CC1CC1C1CS(=O)(=O)C(C)N1C
|
CC1CC1C1CS(=O)(=O)C(C)N1C
| true
|
CC1CC1C1CC(C)(C)C(C)C1C
|
O=S1(=O)CNC(C2CC2)C1
| 203.307
| 52.0708
| 0.7172
| 3
| 0
| 30
| 37.38
|
O=CC1=CC(CS1(=O)=O)=CCC#C
|
C#CCC=C1C=C(C=O)S(=O)(=O)C1
| false
|
CCCCC1CC(CC)C(C)(C)C1
|
C=C1C=CS(=O)(=O)C1
| 196.227
| 49.4668
| 0.4473
| 3
| 0
| 21
| 51.21
|
CC1(CO)NCCC=C1NC(N)=S
|
CC1(CO)NCCC=C1NC(N)=S
| true
|
CCC1(C)CCCCC1CC(C)C
|
C1=CCNCC1
| 201.295
| 56.1146
| -0.5522
| 3
| 4
| 28
| 70.31
|
CC1(N)C(=C)C=CS(=O)(=O)NC1=N
|
C=C1C=CS(=O)(=O)NC(=N)C1(C)N
| false
|
CC1CCC(C)(C)CC(C)C1(C)C
|
C=C1C=CS(=O)(=O)NC(=N)C1
| 201.251
| 50.6546
| -0.31603
| 4
| 3
| 24
| 96.04
|
CC#CC=CC(C)N1C=NSC1=N
|
CC#CC=CC(C)n1cnsc1=N
| false
|
CCCCCC(C)C1CCCC1C
|
N=c1[nH]cns1
| 193.275
| 53.2597
| 1.56457
| 4
| 1
| 24
| 41.67
|
CC#CCC(CC1=CSC=C1)C=C
|
C=CC(CC#CC)Cc1ccsc1
| false
|
CCCCC(CC)CC1CCCC1
|
c1ccsc1
| 190.311
| 59.777
| 3.5062
| 1
| 0
| 27
| 0
|
CCS(=O)(=O)C1=NN=C(C1)C#CC
|
CC#CC1=NN=C(S(=O)(=O)CC)C1
| false
|
CCCC1CCC(C(C)(C)CC)C1
|
C1=NN=CC1
| 198.247
| 52.3978
| 0.6026
| 4
| 0
| 23
| 58.86
|
ON1C2C=CC(N(N=C)C1=S)C2=O
|
C=NN1C(=S)N(O)C2C=CC1C2=O
| false
|
CCC1C(C)C(C)C2CCC1C2C
|
O=C1C2C=CC1NC(=S)N2
| 197.219
| 49.3345
| -0.2302
| 4
| 1
| 20
| 56.14
|
C=CC(=C)C1OC2=C(C=CS2)C=C1
|
C=CC(=C)C1C=Cc2ccsc2O1
| false
|
CCC(C)C1CCC2CCCC2C1
|
C1=Cc2ccsc2OC1
| 190.267
| 57.106
| 3.2645
| 2
| 0
| 23
| 9.23
|
OC12CC(OCC(C=O)=C1)S2(=O)=O
|
O=CC1=CC2(O)CC(OC1)S2(=O)=O
| false
|
CCC1CCC2CC(C)(C1)C2(C)C
|
O=S1(=O)C2C=CCOC1C2
| 204.203
| 42.3736
| -1.0249
| 5
| 1
| 21
| 80.67
|
CC1OCC11CCN(N1)C(=S)NO
|
CC1OCC12CCN(C(=S)NO)N2
| false
|
CCC(C)C1CCC2(CCC2C)C1
|
C1CC2(COC2)NN1
| 203.267
| 50.1239
| -0.3821
| 4
| 3
| 26
| 56.76
|
N=CN1C2CC(CCOC2)S1(=O)=O
|
N=CN1C2COCCC(C2)S1(=O)=O
| false
|
CCC1C2CCCCC(C2)C1(C)C
|
O=S1(=O)NC2COCCC1C2
| 204.251
| 47.1715
| -0.21353
| 4
| 1
| 25
| 70.46
|
CNC1COC1(C)CS(=O)(=O)C=O
|
CNC1COC1(C)CS(=O)(=O)C=O
| true
|
CCC1CCC1(C)CC(C)(C)CC
|
C1COC1
| 207.251
| 47.742
| -1.0317
| 5
| 1
| 26
| 72.47
|
OCC1CC(NC(=S)NO)C2OC12
|
OCC1CC(NC(=S)NO)C2OC12
| true
|
CCC(C)CC1CC(CC)C2CC12
|
C1CC2OC2C1
| 204.251
| 48.2977
| -1.0121
| 4
| 4
| 25
| 77.05
|
OCC1C2=NC=CN2C(=S)NC1=N
|
N=C1NC(=S)n2ccnc2C1CO
| false
|
CCC1C(C)CC(C)C2CCCC12
|
N=C1Cc2nccn2C(=S)N1
| 196.235
| 50.9122
| -0.32753
| 5
| 3
| 21
| 73.93
|
CC1=C(C=C(S1)C=C)C1=CON=N1
|
C=Cc1cc(-c2conn2)c(C)s1
| false
|
CCC1CC(C)C(C2CCCC2)C1
|
c1cc(-c2conn2)cs1
| 192.243
| 52.439
| 2.74952
| 4
| 0
| 21
| 38.92
|
CC1CC(O)C2C(OS2(=O)=O)C1C
|
CC1CC(O)C2C(OS2(=O)=O)C1C
| true
|
CC1CC(C)C2C(CC2(C)C)C1C
|
O=S1(=O)OC2CCCCC21
| 206.263
| 46.5326
| 0.1204
| 4
| 1
| 27
| 63.6
|
COC1(CN)C=CC2=NSC(C)=C12
|
COC1(CN)C=Cc2nsc(C)c21
| false
|
CCC1(CC)CCC2CCC(C)C21
|
C1=Cc2nscc2C1
| 196.275
| 53.6264
| 1.27872
| 4
| 1
| 25
| 48.14
|
O=S1(=O)NC2CCNCCC#CC12
|
O=S1(=O)NC2CCNCCC#CC21
| false
|
CC1(C)CC2CCCCCCCC21
|
O=S1(=O)NC2CCNCCC#CC21
| 200.263
| 49.5112
| -0.9566
| 3
| 2
| 25
| 58.2
|
CCOC1=C(CC2CC2)N=C(C)S1
|
CCOc1sc(C)nc1CC1CC1
| false
|
CCCC1CC(C)CC1CC1CC1
|
c1nc(CC2CC2)cs1
| 197.303
| 54.448
| 2.80272
| 3
| 0
| 28
| 22.12
|
CC(=O)N1NCC(C2CO2)S1(=O)=O
|
CC(=O)N1NCC(C2CO2)S1(=O)=O
| true
|
CC(C)C1CCC(C2CC2)C1(C)C
|
O=S1(=O)NNCC1C1CO1
| 206.223
| 42.9705
| -1.5497
| 5
| 1
| 23
| 79.01
|
CC(=N)NCC1=CC(C=C)=C(O)S1
|
C=Cc1cc(CNC(C)=N)sc1O
| false
|
CCC1CC(CCC(C)C)CC1C
|
c1ccsc1
| 196.275
| 56.3152
| 2.18347
| 3
| 3
| 25
| 56.11
|
CN1C=CS(=O)(=O)C2(CC12)OC=C
|
C=COC12CC1N(C)C=CS2(=O)=O
| false
|
CCCC12CC1C(C)CCC2(C)C
|
O=S1(=O)C=CNC2CC21
| 201.247
| 48.2408
| 0.4465
| 4
| 0
| 24
| 46.61
|
CN=C1CCCS(=O)(=O)CN(C)N1
|
CN=C1CCCS(=O)(=O)CN(C)N1
| true
|
CCC1CCCC(C)(C)CC(C)C1
|
N=C1CCCS(=O)(=O)CNN1
| 205.283
| 52.1455
| -0.3828
| 4
| 1
| 28
| 61.77
|
NS(=O)(=O)C1=CC2(O)CC1C2C#N
|
N#CC1C2CC1(O)C=C2S(N)(=O)=O
| false
|
CCC1C2CC1(C)CC2C(C)(C)C
|
C1=CC2CC1C2
| 200.219
| 43.35
| -0.93682
| 4
| 2
| 21
| 104.18
|
CN1CC2=C(SN=N2)C1(C=C)C#N
|
C=CC1(C#N)c2snnc2CN1C
| false
|
CCC1(CC)C(C)CC2CCCC21
|
C1NCc2snnc21
| 192.247
| 48.864
| 0.88838
| 5
| 0
| 21
| 52.81
|
CC1CC2(O1)C=COC1=C2N=CS1
|
CC1CC2(C=COc3scnc32)O1
| false
|
CC1CC2(CCCC3CCCC32)C1
|
C1=CC2(CCO2)c2ncsc2O1
| 195.243
| 48.724
| 2.0533
| 4
| 0
| 22
| 31.35
|
CNC1(C=CC2C(O)C12)S(O)(=O)=O
|
CNC1(S(=O)(=O)O)C=CC2C(O)C21
| false
|
CCC1(C(C)(C)C)CCC2C(C)C21
|
C1=CC2CC2C1
| 205.235
| 45.4661
| -1.0334
| 4
| 3
| 24
| 86.63
|
CCN(C)CS(=O)(=O)NN=CNC
|
CCN(C)CS(=O)(=O)NN=CNC
| true
|
CCCCCC(C)(C)CC(C)CC
| 208.287
| 52.7782
| -1.0223
| 4
| 2
| 29
| 73.8
|
|
CC1=NC=C(S1)C1NC(=O)C2NC12
|
Cc1ncc(C2NC(=O)C3NC32)s1
| false
|
CC1CCC(C2CC(C)C3CC32)C1
|
O=C1NC(c2cncs2)C2NC12
| 195.247
| 48.4464
| -0.03718
| 4
| 2
| 22
| 63.93
|
O=CC1OC2CC1C1NC(=S)NC21
|
O=CC1OC2CC1C1NC(=S)NC21
| true
|
CCC1CC2CC1C1CC(C)CC21
|
S=C1NC2C3COC(C3)C2N1
| 198.247
| 49.2774
| -0.8125
| 3
| 2
| 23
| 50.36
|
CC1C(CNC(=S)N1CC=C)C=O
|
C=CCN1C(=S)NCC(C=O)C1C
| false
|
CCCC1C(C)CCC(CC)C1C
|
S=C1NCCCN1
| 198.291
| 56.5197
| 0.5661
| 2
| 1
| 27
| 32.34
|
O=C1ON=C(S1)N1CCC=CCC1
|
O=c1onc(N2CCC=CCC2)s1
| false
|
CC1CCC(C2CCCCCC2)C1
|
O=c1onc(N2CCC=CCC2)s1
| 198.247
| 51.237
| 1.2527
| 5
| 0
| 23
| 46.34
|
CN(O)S(=O)(=O)CC1=CNC(=N)O1
|
CN(O)S(=O)(=O)Cc1c[nH]c(=N)o1
| false
|
CC1CCC(CC(C)(C)C(C)C)C1
|
N=c1[nH]cco1
| 207.211
| 41.0867
| -0.76203
| 5
| 3
| 22
| 110.39
|
CC(C=O)N=C(N)C1=CSC=C1N
|
CC(C=O)N=C(N)c1cscc1N
| false
|
CCC(C)CC(C)C1CCCC1C
|
c1ccsc1
| 197.263
| 54.9818
| 0.623
| 4
| 2
| 24
| 81.47
|
CN1SC2=C(C3C(O)C3NC2)C1=N
|
Cn1sc2c(c1=N)C1C(O)C1NC2
| false
|
CC1CC2CCC3C(C)C3C2C1C
|
N=c1[nH]sc2c1C1CC1NC2
| 197.263
| 48.5202
| -0.50403
| 5
| 3
| 24
| 61.04
|
COC1OC2=CC(OCC#C1)=CS2
|
COC1C#CCOc2csc(c2)O1
| false
|
CCC1CCCCC2CCC(C1)C2
|
C1#CCOc2cc(cs2)OC1
| 196.227
| 49.015
| 1.4952
| 4
| 0
| 21
| 27.69
|
OS(=O)(=O)C1NN=CCCC11CN1
|
O=S(=O)(O)C1NN=CCCC12CN2
| false
|
CC(C)(C)C1CCCCCC12CC2
|
C1=NNCC2(CC1)CN2
| 205.239
| 46.932
| -1.0885
| 5
| 3
| 24
| 100.7
|
CN1C2CC3(O)C1S(=O)(=O)OC23C
|
CN1C2CC3(O)C1S(=O)(=O)OC23C
| true
|
CC1C2CC3(C)C1C(C)(C)CC23C
|
O=S1(=O)OC2C3CC2C1N3
| 205.235
| 43.3156
| -1.12
| 5
| 1
| 24
| 66.84
|
CC1(CNS(=O)(=O)C1O)C1CC1O
|
CC1(C2CC2O)CNS(=O)(=O)C1O
| false
|
CC1CC1C1(C)CCC(C)(C)C1C
|
O=S1(=O)CC(C2CC2)CN1
| 207.251
| 45.1501
| -1.3751
| 4
| 3
| 26
| 86.63
|
CC12CNS(=O)(=O)C1(C=C)C=NN2
|
C=CC12C=NNC1(C)CNS2(=O)=O
| false
|
CCC12CCCC1(C)CCC2(C)C
|
O=S1(=O)NCC2NN=CC21
| 201.251
| 49.8832
| -0.8081
| 4
| 2
| 24
| 70.56
|
CNN1C=NCCC2=C(C)SC=C12
|
CNN1C=NCCc2c1csc2C
| false
|
CCC1CCCCC2C(C)CCC12
|
C1=NCCc2cscc2N1
| 195.291
| 57.6577
| 1.58172
| 4
| 1
| 26
| 27.63
|
CC1CC=CC2NC1C1=C2SN=N1
|
CC1CC=CC2NC1c1nnsc12
| false
|
CC1CCCC2CC1C1CCCC21
|
C1=CC2NC(CC1)c1nnsc12
| 193.275
| 51.4477
| 1.8195
| 4
| 1
| 24
| 37.81
|
O=S1(=O)CCC2CN3C(C#C)C2C13
|
C#CC1C2C3CCS(=O)(=O)C2N1C3
| false
|
CCC1C2CC3CCC(C)(C)C2C31
|
O=S1(=O)CCC2CN3CC2C31
| 197.259
| 48.4988
| -0.3056
| 3
| 0
| 24
| 37.38
|
N=C1NC(=S)N2OCCC22CC2O1
|
N=C1NC(=S)N2OCCC23CC3O1
| false
|
CC1CC(C)C2CCCC23CC3C1
|
N=C1NC(=S)N2OCCC23CC3O1
| 199.235
| 48.0894
| -0.02573
| 4
| 2
| 22
| 57.58
|
CNC(=S)N(N)CCC(=C)CC=C
|
C=CCC(=C)CCN(N)C(=S)NC
| false
|
CCCC(C)CCC(C)C(C)CC
| 199.323
| 61.1221
| 1.1888
| 2
| 2
| 30
| 41.29
|
|
CCOC=C(C)C(C)ONC(N)=S
|
CCOC=C(C)C(C)ONC(N)=S
| true
|
CCCCC(C)C(C)CCC(C)C
| 204.295
| 55.8511
| 1.08
| 3
| 2
| 29
| 56.51
|
|
C=C(C#N)C1C2CC1S(=O)(=O)C=C2
|
C=C(C#N)C1C2C=CS(=O)(=O)C1C2
| false
|
CCC(C)C1C2CCC(C)(C)C1C2
|
O=S1(=O)C=CC2CC1C2
| 195.243
| 48.1978
| 1.01298
| 3
| 0
| 22
| 57.93
|
CNN=C1CS(=O)(=O)C(C)C11CO1
|
CNN=C1CS(=O)(=O)C(C)C12CO2
| false
|
CCCC1CC(C)(C)C(C)C12CC2
|
N=C1CS(=O)(=O)CC12CO2
| 204.251
| 48.4265
| -0.8523
| 5
| 1
| 25
| 71.06
|
CC(O)(CCC#CS(N)(=O)=O)C#C
|
C#CC(C)(O)CCC#CS(N)(=O)=O
| false
|
CCC(C)(C)CCCCC(C)(C)C
| 201.247
| 49.574
| -0.5998
| 3
| 2
| 24
| 80.39
|
|
CC1C2CONC(=S)N2CC1=NN
|
CC1C(=NN)CN2C(=S)NOCC12
| false
|
CCC1CC2C(C)CCCC2C1C
|
N=C1CC2CONC(=S)N2C1
| 200.267
| 52.9661
| -0.5589
| 4
| 2
| 25
| 62.88
|
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