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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1CC1CC1=NC(O)=C(O)S1
|
CCC1CC1Cc1nc(O)c(O)s1
| false
|
CCC1CC1CC1CC(C)C(C)C1
|
c1csc(CC2CC2)n1
| 199.275
| 51.0356
| 2.1429
| 4
| 2
| 26
| 53.35
|
CCOC1=NC2=C(S1)C(=CC)C=C2
|
CC=C1C=Cc2nc(OCC)sc21
| false
|
CCCC1CC2CCC(CC)C2C1
|
C=C1C=Cc2ncsc21
| 193.271
| 55.968
| 2.9719
| 3
| 0
| 24
| 22.12
|
CC(=N)NS(=O)(=O)CN1CC1C=C
|
C=CC1CN1CS(=O)(=O)NC(C)=N
| false
|
CCC1CC1CC(C)(C)CC(C)C
|
C1CN1
| 203.267
| 51.0142
| -0.26933
| 4
| 2
| 26
| 73.03
|
CC1N(C(C2CO2)C1=O)S(C)(=O)=O
|
CC1C(=O)C(C2CO2)N1S(C)(=O)=O
| false
|
CC1C(C)C(C(C)(C)C)C1C1CC1
|
O=C1CNC1C1CO1
| 205.235
| 44.6798
| -1.0134
| 4
| 0
| 24
| 66.98
|
CC1C(CC2CO2)C2=NSC(O)=C12
|
CC1c2c(nsc2O)C1CC1CO1
| false
|
CC1CCC2C(CC3CC3)C(C)C12
|
c1snc2c1CC2CC1CO1
| 197.259
| 49.2918
| 1.8383
| 4
| 1
| 24
| 45.65
|
CC1(CC(N1)C1COC1)S(N)(=O)=O
|
CC1(S(N)(=O)=O)CC(C2COC2)N1
| false
|
CC(C)(C)C1(C)CC(C2CCC2)C1
|
C1CC(C2COC2)N1
| 206.267
| 47.3619
| -1.0006
| 4
| 2
| 27
| 81.42
|
CC1(C)C(O)CN2CC12S(O)(=O)=O
|
CC1(C)C(O)CN2CC21S(=O)(=O)O
| false
|
CC1CC2CC2(C(C)(C)C)C1(C)C
|
C1CC2CN2C1
| 207.251
| 45.6404
| -0.7132
| 4
| 2
| 26
| 77.61
|
COC1(C)CC11CS(=O)(=O)CC1=O
|
COC1(C)CC12CS(=O)(=O)CC2=O
| false
|
CCC1(C)CC12CC(C)(C)CC2C
|
O=C1CS(=O)(=O)CC12CC2
| 204.247
| 46.1248
| -0.2209
| 4
| 0
| 25
| 60.44
|
CC1=C(C2OC2C#N)N(O)C=C1Cl
|
Cc1c(Cl)cn(O)c1C1OC1C#N
| false
|
CCC1CC1C1C(C)CC(C)C1C
|
c1c[nH]c(C2CO2)c1
| 198.609
| 44.5905
| 1.6507
| 4
| 1
| 20
| 61.48
|
S=C1NCC(N1)C1CN(CC#N)C1
|
N#CCN1CC(C2CNC(=S)N2)C1
| false
|
CCCC1CC(C2CCC(C)C2)C1
|
S=C1NCC(C2CNC2)N1
| 196.279
| 53.0674
| -0.71192
| 3
| 2
| 25
| 51.09
|
O=CC1OC2=C3SNC(=O)N3C=C12
|
O=CC1Oc2c1cn1c(=O)[nH]sc21
| false
|
CCC1CC2C1CC1C(C)CCC12
|
O=c1[nH]sc2c3c(cn12)CO3
| 196.187
| 45.3277
| 0.3215
| 5
| 1
| 17
| 63.57
|
CC1C(=O)ON=C1C1=C(C)SC=C1
|
Cc1sccc1C1=NOC(=O)C1C
| false
|
CC1CCC(C2CCCC2C)C1C
|
O=C1CC(c2ccsc2)=NO1
| 195.243
| 50.849
| 1.95352
| 4
| 0
| 22
| 38.66
|
CC1C(C=O)C2(C)NC2CS1(=O)=O
|
CC1C(C=O)C2(C)NC2CS1(=O)=O
| true
|
CCC1C(C)C(C)(C)CC2CC21C
|
O=S1(=O)CCC2NC2C1
| 203.263
| 48.1315
| -0.6511
| 4
| 1
| 26
| 73.15
|
CC12CC1(N)CNC(=S)NCC2N
|
CC12CC1(N)CNC(=S)NCC2N
| true
|
CC1CCC(C)C2(C)CC2(C)CC1
|
S=C1NCCC2CC2CN1
| 200.311
| 56.2212
| -1.1011
| 3
| 4
| 29
| 76.1
|
CC(=C)C(NC1=CC=CS1)C(C)=C
|
C=C(C)C(Nc1cccs1)C(=C)C
| false
|
CC(C)C(CC1CCCC1)C(C)C
|
c1ccsc1
| 193.315
| 61.3577
| 3.6808
| 2
| 1
| 28
| 12.03
|
CN=C1SNC2=C1C(=C)C(N)C=C2
|
C=C1c2c([nH]sc2=NC)C=CC1N
| false
|
CCC1CCC2CCC(C)C(C)C12
|
C=C1CC=Cc2[nH]sc(=N)c21
| 193.275
| 56.2001
| 0.974
| 3
| 2
| 24
| 54.17
|
OC1=C2CC(CS(O)(=O)=O)N2C=N1
|
O=S(=O)(O)CC1Cc2c(O)ncn21
| false
|
CC1CCC2C(CC(C)(C)C)CC12
|
c1ncn2c1CC2
| 204.207
| 43.0484
| -0.4263
| 5
| 2
| 21
| 92.42
|
CCC(C=NO)N1SC=CC1=NO
|
CCC(C=NO)n1sccc1=NO
| false
|
CCCC(CC)C1CCCC1CC
|
N=c1ccs[nH]1
| 201.251
| 49.265
| 1.2506
| 6
| 2
| 24
| 70.11
|
CCC12CCN1S(=O)(=O)CC1CC21
|
CCC12CCN1S(=O)(=O)CC1CC12
| false
|
CCC12CCC1C(C)(C)CC1CC12
|
O=S1(=O)CC2CC2C2CCN21
| 201.291
| 49.7288
| 0.8204
| 2
| 0
| 28
| 37.38
|
NC1(C=C)C2N=C3C=C(O)SN3C12
|
C=CC1(N)C2N=C3C=C(O)SN3C21
| false
|
CCC1(C)C2CC3CC(C)CC3C21
|
C1=CC2=NC3CC3N2S1
| 195.247
| 52.2682
| 0.396
| 5
| 2
| 22
| 61.85
|
NN=C1OC=C(S1)C(O)CCC#C
|
C#CCCC(O)c1coc(=NN)s1
| false
|
CCCCC(C)C1CCC(CC)C1
|
N=c1occs1
| 198.247
| 49.3622
| 0.5623
| 5
| 2
| 23
| 71.75
|
CC(C)C1(CC=O)CS(=O)(=O)NN1
|
CC(C)C1(CC=O)CS(=O)(=O)NN1
| true
|
CCCC1(C(C)C)CCC(C)(C)C1
|
O=S1(=O)CCNN1
| 206.267
| 48.3082
| -0.5922
| 4
| 2
| 27
| 75.27
|
OS(=O)(=O)C1=CC2OCC2(O1)C=C
|
C=CC12COC1C=C(S(=O)(=O)O)O2
| false
|
CCC12CCC1CC(C(C)(C)C)C2
|
C1=CC2OCC2O1
| 204.203
| 43.3846
| 0.0694
| 4
| 1
| 21
| 72.83
|
O=C1CC2=C(CCC3OC13)SN=C2
|
O=C1Cc2cnsc2CCC2OC12
| false
|
CC1CC2CCCC2CCC2CC12
|
O=C1Cc2cnsc2CCC2OC12
| 195.243
| 47.807
| 0.9683
| 4
| 0
| 22
| 42.49
|
CC1=C(SC(=O)N1)C(C#N)N1CC1
|
Cc1[nH]c(=O)sc1C(C#N)N1CC1
| false
|
CCC(C1CC1)C1CC(C)CC1C
|
O=c1[nH]cc(CN2CC2)s1
| 195.247
| 49.6037
| 0.6251
| 4
| 1
| 22
| 59.66
|
C#CC1=CSC2=C1OC=C2N1CC1
|
C#Cc1csc2c(N3CC3)coc12
| false
|
CCC1CCC2C1CCC2C1CC1
|
c1cc2occ(N3CC3)c2s1
| 189.239
| 54.239
| 2.2956
| 3
| 0
| 20
| 16.15
|
COC12C(C)C1(O)S(=O)(=O)OC2C
|
COC12C(C)OS(=O)(=O)C1(O)C2C
| false
|
CCC12C(C)CC(C)(C)C1(C)C2C
|
O=S1(=O)OCC2CC21
| 208.235
| 43.3206
| -0.5416
| 5
| 1
| 25
| 72.83
|
CC#CCS(=O)(=O)C1CC(C)=NO1
|
CC#CCS(=O)(=O)C1CC(C)=NO1
| true
|
CCCCC(C)(C)C1CCC(C)C1
|
C1=NOCC1
| 201.247
| 49.8358
| 0.5468
| 4
| 0
| 24
| 55.73
|
OCC(O)C1C2C1C1OC2S1(=O)=O
|
O=S1(=O)C2OC1C1C(C(O)CO)C12
| false
|
CCC(C)C1C2C1C1CC2C1(C)C
|
O=S1(=O)C2OC1C1CC12
| 206.219
| 41.1434
| -1.6874
| 5
| 2
| 23
| 83.83
|
CC#CC(C#C)C1=NC(C)=C(C)S1
|
C#CC(C#CC)c1nc(C)c(C)s1
| false
|
CCCC(CC)C1CC(C)C(C)C1
|
c1cscn1
| 189.283
| 56.612
| 2.50004
| 2
| 0
| 24
| 12.89
|
NC1C2C1N(CCN2C=O)C(N)=S
|
NC(=S)N1CCN(C=O)C2C(N)C21
| false
|
CCC1CCC(C(C)C)C2C(C)C12
|
C1CNC2CC2N1
| 200.267
| 51.8128
| -1.9179
| 3
| 2
| 25
| 75.59
|
CCCC1(CC(N)=N)NCS1(=O)=O
|
CCCC1(CC(=N)N)NCS1(=O)=O
| false
|
CCCC1(CC(C)C)CCC1(C)C
|
O=S1(=O)CNC1
| 205.283
| 51.0926
| -0.21563
| 4
| 3
| 28
| 96.04
|
CN(CC=CC(C)=O)C1=NSC=N1
|
CC(=O)C=CCN(C)c1ncsn1
| false
|
CC(C)CCCC(C)C1CCCC1
|
c1ncsn1
| 197.263
| 53
| 1.1195
| 5
| 0
| 24
| 46.09
|
CC1OC(=O)C(C=C)C1NC(N)=S
|
C=CC1C(=O)OC(C)C1NC(N)=S
| false
|
CCC1C(C)CC(C)C1CC(C)C
|
O=C1CCCO1
| 200.263
| 52.9501
| -0.0643
| 3
| 2
| 25
| 64.35
|
COS(=O)(=O)C(O)C(=NN)N1CC1
|
COS(=O)(=O)C(O)C(=NN)N1CC1
| true
|
CCC(C1CC1)C(C)C(C)(C)CC
|
C1CN1
| 209.227
| 45.131
| -2.1312
| 6
| 2
| 24
| 104.99
|
C1CC2=C1C=NN=C2C1=NSC=C1
|
c1cc(-c2nncc3c2CC3)ns1
| false
|
C1CCC(C2CCCC3CCC32)C1
|
c1cc(-c2nncc3c2CC3)ns1
| 189.243
| 50.548
| 1.6987
| 4
| 0
| 20
| 38.67
|
CC1CCCC2=C1C1=CSC=C1O2
|
CC1CCCc2oc3cscc3c21
| false
|
CC1CCCC2CC3CCCC3C12
|
c1scc2c3c(oc12)CCCC3
| 192.283
| 55.444
| 3.9341
| 2
| 0
| 25
| 13.14
|
COC1=C(NCCC#C)SC=C1Cl
|
C#CCCNc1scc(Cl)c1OC
| false
|
CCCCCC1CCC(C)C1CC
|
c1ccsc1
| 215.705
| 57.8207
| 2.8453
| 3
| 1
| 23
| 21.26
|
O=S1(=O)C2OC3CC4CC(O4)C2C13
|
O=S1(=O)C2OC3CC4CC(O4)C2C31
| false
|
CC1(C)C2CC3CC4CC(C4)C2C31
|
O=S1(=O)C2OC3CC4CC(O4)C2C31
| 202.231
| 42.7538
| -0.3143
| 4
| 0
| 23
| 52.6
|
CC1=NCCN1C1=CCCS1(=O)=O
|
CC1=NCCN1C1=CCCS1(=O)=O
| true
|
CC1CCCC1C1CCCC1(C)C
|
O=S1(=O)CCC=C1N1C=NCC1
| 200.263
| 51.1688
| 0.3803
| 4
| 0
| 25
| 49.74
|
CCN1C(=O)C(CC#N)CNC1=S
|
CCN1C(=O)C(CC#N)CNC1=S
| true
|
CCCC1CCC(C)C(CC)C1C
|
O=C1CCNC(=S)N1
| 197.263
| 51.7077
| 0.25288
| 3
| 1
| 24
| 56.13
|
CC1=C(N)N2CC(=NN=C2S1)C#C
|
C#CC1=NN=C2SC(C)=C(N)N2C1
| false
|
CCC1CCC2CC(C)C(C)C2C1
|
C1=CN2CC=NN=C2S1
| 192.247
| 54.8874
| 0.5417
| 5
| 1
| 21
| 53.98
|
OC1=CC(Cl)=CC(O1)=NCCC#C
|
C#CCCN=c1cc(Cl)cc(O)o1
| false
|
CCCCCC1CC(C)CC(C)C1
|
N=c1cccco1
| 197.621
| 49.2628
| 1.5626
| 3
| 1
| 21
| 45.73
|
O=C1NN=C(S1)C1(C=CC=C1)C#N
|
N#CC1(c2n[nH]c(=O)s2)C=CC=C1
| false
|
CCC1(C2CCC(C)C2)CCCC1
|
O=c1[nH]nc(C2C=CC=C2)s1
| 191.215
| 48.3057
| 0.71878
| 4
| 1
| 18
| 69.54
|
CCC(CCC=C)CC1=CSC=C1
|
C=CCCC(CC)Cc1ccsc1
| false
|
CCCCC(CC)CC1CCCC1
|
c1ccsc1
| 194.343
| 61.235
| 4.283
| 1
| 0
| 31
| 0
|
CNNC1=C(SC=C1C)C(=C)CO
|
C=C(CO)c1scc(C)c1NNC
| false
|
CCCC1C(C)CCC1C(C)CC
|
c1ccsc1
| 198.291
| 57.8582
| 1.60832
| 4
| 3
| 27
| 44.29
|
CNC(C(C=C)=CC)C1=CC=CS1
|
C=CC(=CC)C(NC)c1cccs1
| false
|
CCC(CC)C(CC)C1CCCC1
|
c1ccsc1
| 193.315
| 60.0737
| 3.1409
| 2
| 1
| 28
| 12.03
|
NC12CCC3C(NNS(=O)(=O)C1)C23
|
NC12CCC3C(NNS(=O)(=O)C1)C32
| false
|
CC1(C)CCC2C3CCC(C)(C1)C23
|
O=S1(=O)CC2CCC3C(NN1)C23
| 203.267
| 46.9786
| -1.4701
| 4
| 3
| 26
| 84.22
|
CN(C1CC1)C1CCC2=C1SC=C2
|
CN(C1CC1)C1CCc2ccsc21
| false
|
CC(C1CC1)C1CCC2CCCC21
|
c1cc2c(s1)C(NC1CC1)CC2
| 193.315
| 56.166
| 2.8296
| 2
| 0
| 28
| 3.24
|
CC(=O)NC1=CC(O)=C2SN=CN12
|
CC(=O)Nc1cc(O)c2sncn12
| false
|
CC(C)CC1CC(C)C2CCCC12
|
c1cc2sncn2c1
| 197.219
| 49.0375
| 1.0598
| 5
| 2
| 20
| 66.63
|
CC(C)NN1SC(C)=C2C=NN=C12
|
Cc1sn(NC(C)C)c2nncc1-2
| false
|
CC(C)CC1CC(C)C2CCCC12
|
c1nnc2[nH]scc1-2
| 196.279
| 53.7547
| 1.70472
| 5
| 1
| 25
| 42.74
|
CC1C2CC2C2=C(CC1O)C=CS2
|
CC1C(O)Cc2ccsc2C2CC21
| false
|
CC1CC2CCCC2C2CC2C1C
|
c1cc2c(s1)C1CC1CCC2
| 194.299
| 54.0418
| 2.4047
| 2
| 1
| 27
| 20.23
|
CC(C)NC(=O)NC1=C(N)N=CS1
|
CC(C)NC(=O)Nc1scnc1N
| false
|
CC(C)CC(C)CC1CCCC1C
|
c1cscn1
| 200.267
| 53.8168
| 1.2552
| 4
| 3
| 25
| 80.04
|
CN(C=NC=NS(C)(=O)=O)C(C)=N
|
CC(=N)N(C)C=NC=NS(C)(=O)=O
| false
|
CC(C)C(C)CCCCC(C)(C)C
| 204.255
| 52.9915
| -0.06843
| 3
| 1
| 25
| 85.95
|
|
C1OC=CC=CC1=CC1=NC=NS1
|
C1=COCC(=Cc2ncns2)C=C1
| false
|
C1CCCC(CC2CCCC2)CC1
|
C1=COCC(=Cc2ncns2)C=C1
| 192.243
| 52.118
| 2.0216
| 4
| 0
| 21
| 35.01
|
CCC1=C(C#N)S(=O)(=O)NCCN1
|
CCC1=C(C#N)S(=O)(=O)NCCN1
| true
|
CCC1CCCCC(C)(C)C1CC
|
O=S1(=O)C=CNCCN1
| 201.251
| 47.8552
| -0.34582
| 4
| 2
| 24
| 81.99
|
CC=CCC1=NSC(C)=C1CC#C
|
C#CCc1c(CC=CC)nsc1C
| false
|
CCCCC1CCC(C)C1CCC
|
c1cnsc1
| 191.299
| 57.906
| 2.74582
| 2
| 0
| 26
| 12.89
|
C=COC1=C(SN=C1C#N)C1CN1
|
C=COc1c(C#N)nsc1C1CN1
| false
|
CCCC1C(CC)CCC1C1CC1
|
c1cc(C2CN2)sn1
| 193.231
| 48.3977
| 1.18138
| 5
| 1
| 20
| 67.85
|
CCC(C)CCC1=C(CC)N=NS1
|
CCc1nnsc1CCC(C)CC
| false
|
CCC(C)CCC1CCCC1CC
|
c1csnn1
| 198.335
| 57.063
| 3.0792
| 3
| 0
| 31
| 25.78
|
C=CC1=NC2=C(CN3CCN=C23)S1
|
C=Cc1nc2c(s1)CN1CCN=C21
| false
|
CCC1CC2CC3CCCC3C2C1
|
c1nc2c(s1)CN1CCN=C21
| 191.259
| 54.019
| 1.3619
| 4
| 0
| 22
| 28.49
|
CC(=C)C=C1OCC2NC(=S)NC12
|
C=C(C)C=C1OCC2NC(=S)NC12
| false
|
CC(C)CC1CCC2CC(C)CC12
|
C=C1OCC2NC(=S)NC12
| 196.275
| 55.2944
| 0.6915
| 2
| 2
| 25
| 33.29
|
CCC1CN2C(O1)=C(Cl)C=CC2=O
|
CCC1Cn2c(c(Cl)ccc2=O)O1
| false
|
CCC1CC2C(C)CCC(C)C2C1
|
O=c1cccc2n1CCO2
| 199.637
| 50.419
| 1.6727
| 3
| 0
| 23
| 31.23
|
C=CS(=O)(=O)C1=CSN(N=C)C1=N
|
C=CS(=O)(=O)c1csn(N=C)c1=N
| false
|
CCC1CCC(C(C)(C)CC)C1C
|
N=c1ccs[nH]1
| 217.275
| 50.4935
| 0.40997
| 6
| 1
| 20
| 75.28
|
CC(=C)C(N)C1(N)CC1S(O)(=O)=O
|
C=C(C)C(N)C1(N)CC1S(=O)(=O)O
| false
|
CC(C)C(C)C1(C)CC1C(C)(C)C
|
C1CC1
| 206.267
| 49.6614
| -0.7526
| 4
| 3
| 27
| 106.41
|
CC(=C)CC1=CC=NNCS1(=O)=O
|
C=C(C)CC1=CC=NNCS1(=O)=O
| false
|
CC(C)CC1CCCCCC1(C)C
|
O=S1(=O)C=CC=NNC1
| 200.263
| 52.9285
| 0.7978
| 4
| 1
| 25
| 58.53
|
CC12OC3CC1S(=O)(=O)C(O)CC23
|
CC12OC3CC1S(=O)(=O)C(O)CC32
| false
|
CC1CC2C3CC(C1(C)C)C2(C)C3
|
O=S1(=O)CCC2C3CC1C2O3
| 204.247
| 44.7166
| -0.3307
| 4
| 1
| 25
| 63.6
|
CC12NS(=O)(=O)CC1OCC21CO1
|
CC12NS(=O)(=O)CC1OCC21CO1
| true
|
CC1(C)CC2CCC3(CC3)C2(C)C1
|
O=S1(=O)CC2OCC3(CO3)C2N1
| 205.235
| 43.7505
| -1.1541
| 4
| 1
| 24
| 67.93
|
CC1C=CC2C3=C(OC12C)SC=N3
|
CC1C=CC2c3ncsc3OC12C
| false
|
CC1CCC2C3CCCC3CC12C
|
C1=CC2c3ncsc3OC2C1
| 193.271
| 52.192
| 2.5837
| 3
| 0
| 24
| 22.12
|
CC1OC2CCC1(C)C2S(C)(=O)=O
|
CC1OC2CCC1(C)C2S(C)(=O)=O
| true
|
CC1CC2CCC1(C)C2C(C)(C)C
|
C1CC2CC1CO2
| 204.291
| 50.3078
| 0.987
| 3
| 0
| 29
| 43.37
|
CCCCC1=C(Cl)C(O)=C(OC)S1
|
CCCCc1sc(OC)c(O)c1Cl
| false
|
CCCCC1CC(CC)C(C)C1C
|
c1ccsc1
| 220.721
| 56.1578
| 3.4583
| 3
| 1
| 26
| 29.46
|
CNC1=C2OCC2=C(S1)C(=O)C=C
|
C=CC(=O)c1sc(NC)c2c1CO2
| false
|
CCC(C)C1CC(CC)C2CCC12
|
c1scc2c1CO2
| 195.243
| 52.7252
| 2.0509
| 4
| 1
| 22
| 38.33
|
N=C1NC2CC3CC3C(N1)S2(=O)=O
|
N=C1NC2CC3CC3C(N1)S2(=O)=O
| true
|
CC1CC2CC3CC3C(C1)C2(C)C
|
N=C1NC2CC3CC3C(N1)S2(=O)=O
| 201.251
| 46.7079
| -0.77923
| 3
| 3
| 24
| 82.05
|
CC1C(O)C2=CSC(O)=C2N1C=N
|
CC1C(O)c2csc(O)c2N1C=N
| false
|
CCC1C(C)C(C)C2CCC(C)C12
|
c1scc2c1CCN2
| 198.247
| 51.6683
| 1.30267
| 4
| 3
| 23
| 67.55
|
CC(COC1=NSC(N)=N1)=CCO
|
CC(=CCO)COc1nsc(N)n1
| false
|
CCCC(C)CCC1CCC(C)C1
|
c1ncsn1
| 201.251
| 50.6592
| 0.4377
| 6
| 2
| 24
| 81.26
|
CC1C2CN2C2=C1SC(CO)=C2N
|
CC1c2sc(CO)c(N)c2N2CC12
| false
|
CCC1CC2C(C)C3CC3C2C1C
|
c1cc2c(s1)CC1CN21
| 196.275
| 54.2032
| 1.1283
| 4
| 2
| 25
| 49.26
|
CC1C2(OS1(=O)=O)C=CCC2(C)N
|
CC1C2(C=CCC2(C)N)OS1(=O)=O
| false
|
CC1C(C)(C)CC12CCCC2(C)C
|
O=S1(=O)CC2(C=CCC2)O1
| 203.263
| 48.5472
| 0.151
| 4
| 1
| 26
| 69.39
|
NS(=O)(=O)NC1=CN2CCC2C1=O
|
NS(=O)(=O)NC1=CN2CCC2C1=O
| true
|
CC1C(CC(C)(C)C)CC2CCC21
|
O=C1C=CN2CCC12
| 203.223
| 44.4439
| -1.7221
| 4
| 2
| 22
| 92.5
|
CC(=CC=CC1=CN=NS1)C1CO1
|
CC(=CC=Cc1cnns1)C1CO1
| false
|
CC(CCCC1CCCC1)C1CC1
|
C(C=CC1CO1)=Cc1cnns1
| 194.259
| 52.44
| 1.8964
| 4
| 0
| 23
| 38.31
|
CC=C1CCC=C(C1=O)S(N)(=O)=O
|
CC=C1CCC=C(S(N)(=O)=O)C1=O
| false
|
CCC1CCCC(C(C)(C)C)C1C
|
C=C1CCC=CC1=O
| 201.247
| 49.1882
| 0.468
| 3
| 1
| 24
| 77.23
|
CC(C)N1N=CC(Cl)=CC1=NC=N
|
CC(C)n1ncc(Cl)cc1=NC=N
| false
|
CCCC1CC(C)CCC1C(C)C
|
N=c1cccn[nH]1
| 198.657
| 51.9687
| 1.62517
| 3
| 1
| 24
| 54.03
|
CN(C(C)=N)C1=CC(C#C)=C(O)S1
|
C#Cc1cc(N(C)C(C)=N)sc1O
| false
|
CCC1CC(C(C)C(C)C)CC1C
|
c1ccsc1
| 194.259
| 55.7225
| 1.86837
| 3
| 2
| 23
| 47.32
|
NCC1C2CN1C1=C(SC=C21)C#C
|
C#Cc1scc2c1N1CC2C1CN
| false
|
CCC1CCC2C3CC(C3CC)C12
|
c1scc2c1C1CN2C1
| 190.271
| 55.1834
| 0.9739
| 3
| 1
| 23
| 29.26
|
CC12CC3OC1S(=O)(=O)C=CC3C2
|
CC12CC3C=CS(=O)(=O)C1OC3C2
| false
|
CC1(C)CCC2CC3(C)CC2CC13
|
O=S1(=O)C=CC2CC3CC2OC31
| 200.259
| 47.5518
| 1.0697
| 3
| 0
| 25
| 43.37
|
CC1(N)C2CC(OS1(=O)=O)C1CC21
|
CC1(N)C2CC(OS1(=O)=O)C1CC12
| false
|
CC1(C)CC2CC(C3CC23)C1(C)C
|
O=S1(=O)CC2CC(O1)C1CC21
| 203.263
| 46.0892
| 0.0459
| 4
| 1
| 26
| 69.39
|
CS(=O)(=O)C#CCC(NN=C)=NO
|
C=NNC(CC#CS(C)(=O)=O)=NO
| false
|
CCCC(CC)CCCC(C)(C)C
| 203.223
| 49.143
| -0.6251
| 5
| 2
| 22
| 91.12
|
|
CC(=C)C1(COC1)C1=NSN=C1C
|
C=C(C)C1(c2nsnc2C)COC1
| false
|
CC1CCCC1C1(C(C)C)CCC1
|
c1nsnc1C1COC1
| 196.275
| 51.957
| 1.69062
| 4
| 0
| 25
| 35.01
|
NNS(=O)(=O)C1(CNC1)C1CCO1
|
NNS(=O)(=O)C1(C2CCO2)CNC1
| false
|
CCC(C)(C)C1(C2CCC2)CCC1
|
C1CC(C2CNC2)O1
| 207.255
| 46.2006
| -2.0896
| 5
| 3
| 26
| 93.45
|
O=S1(=O)CCC=C1OC1C=CC=C1
|
O=S1(=O)CCC=C1OC1C=CC=C1
| true
|
CC1(C)CCCC1CC1CCCC1
|
O=S1(=O)CCC=C1OC1C=CC=C1
| 198.243
| 49.6398
| 1.1575
| 3
| 0
| 23
| 43.37
|
CCC(NS(=O)(=O)C#C)C(=O)NC
|
C#CS(=O)(=O)NC(CC)C(=O)NC
| false
|
CCC(C)C(CC)CC(C)(C)CC
| 204.251
| 49.0342
| -0.9789
| 3
| 2
| 25
| 75.27
|
|
O=S1(=O)NC2C3CC(O1)C2N=CN3
|
O=S1(=O)NC2C3CC(O1)C2N=CN3
| true
|
CC1(C)CC2CC3CCCC2C3C1
|
O=S1(=O)NC2C3CC(O1)C2N=CN3
| 203.223
| 44.5372
| -1.6394
| 5
| 2
| 22
| 79.79
|
CCC1CC=C2N=CNC(=S)N2N1
|
CCC1CC=C2N=CNC(=S)N2N1
| true
|
CCC1CCC2CCCC(C)C2C1
|
S=C1NC=NC2=CCCNN12
| 196.279
| 55.9794
| 0.7331
| 3
| 2
| 25
| 39.66
|
C=CC(=O)NCS(=O)(=O)C#CC=O
|
C=CC(=O)NCS(=O)(=O)C#CC=O
| true
|
CCCCC(C)(C)CCC(C)CC
| 201.203
| 45.9665
| -1.1793
| 4
| 1
| 20
| 80.31
|
|
ON1C2(CC#C)CCC2OS1(=O)=O
|
C#CCC12CCC1OS(=O)(=O)N2O
| false
|
CCCC12CCC1CC(C)(C)C2C
|
O=S1(=O)NC2CCC2O1
| 203.219
| 42.8333
| -0.1229
| 4
| 1
| 22
| 66.84
|
CN(O)C(=S)NCC(N)C1(C)CO1
|
CN(O)C(=S)NCC(N)C1(C)CO1
| true
|
CC(C)C(C)CCC(C)C1(C)CC1
|
C1CO1
| 205.283
| 52.4826
| -0.7019
| 4
| 3
| 28
| 74.05
|
CC1(N)C(CC2CC2)COS1(=O)=O
|
CC1(N)C(CC2CC2)COS1(=O)=O
| true
|
CC1(C)CCC(CC2CC2)C1(C)C
|
O=S1(=O)CC(CC2CC2)CO1
| 205.279
| 48.2952
| 0.4376
| 4
| 1
| 28
| 69.39
|
CS(=O)(=O)C1(CC=NN=CO1)C=O
|
CS(=O)(=O)C1(C=O)CC=NN=CO1
| false
|
CCC1(C(C)(C)C)CCCCCC1
|
C1=NN=COCC1
| 204.207
| 46.3248
| -0.6394
| 6
| 0
| 21
| 85.16
|
CC(O)C1=C2N(SN=C2N)C=C1C
|
Cc1cn2snc(N)c2c1C(C)O
| false
|
CC(C)C1C(C)CC2CCC(C)C21
|
c1cc2cnsn2c1
| 197.263
| 52.8522
| 1.33972
| 5
| 2
| 24
| 63.55
|
CCOC1=C2OC(C)(C)CC2=CS1
|
CCOc1scc2c1OC(C)(C)C2
| false
|
CCCC1CCC2CC(C)(C)CC12
|
c1scc2c1CCO2
| 198.287
| 53.899
| 2.8603
| 3
| 0
| 27
| 18.46
|
CCC12C(C#C)N1CC(=C)S2(=O)=O
|
C#CC1N2CC(=C)S(=O)(=O)C12CC
| false
|
CCC1C2CC(C)C(C)(C)C12CC
|
C=C1CN2CC2S1(=O)=O
| 197.259
| 50.4088
| 0.3522
| 3
| 0
| 24
| 37.15
|
CC1(C)C2N1C1=C(N)SC=C1C2=O
|
CC1(C)C2C(=O)c3csc(N)c3N21
| false
|
CC1CCC2C(C)C3C(C12)C3(C)C
|
O=C1c2cscc2N2CC12
| 194.259
| 53.4079
| 1.4938
| 4
| 1
| 23
| 46.1
|
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