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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC(C(O)S(=O)(=O)NO)C1CC1
|
NCC(C1CC1)C(O)S(=O)(=O)NO
| false
|
CCC(C1CC1)C(C)C(C)(C)CC
|
C1CC1
| 210.255
| 45.1172
| -1.4017
| 5
| 4
| 27
| 112.65
|
CN1C(=N)C2N(C=NCC2=O)C1=S
|
CN1C(=N)C2C(=O)CN=CN2C1=S
| false
|
CC1CCCC2C(C)C(C)C(C)C12
|
N=C1NC(=S)N2C=NCC(=O)C12
| 196.235
| 52.0807
| -0.52443
| 4
| 1
| 21
| 59.76
|
CCCOS(=O)(=O)C1=CSN=C1C
|
CCCOS(=O)(=O)c1csnc1C
| false
|
CCCCC(C)(C)C1CCCC1C
|
c1cnsc1
| 221.303
| 50.2798
| 1.56682
| 5
| 0
| 24
| 56.26
|
CNCC(CC1=NSC=N1)N(C)C
|
CNCC(Cc1ncsn1)N(C)C
| false
|
CCCC(CC1CCCC1)C(C)C
|
c1ncsn1
| 200.311
| 55.0147
| 0.2302
| 5
| 1
| 29
| 41.05
|
C=C1NC(=S)N(C=C1)C1=NSC=C1
|
C=C1C=CN(c2ccsn2)C(=S)N1
| false
|
CC1CCC(C2CCCC2)C(C)C1
|
C=C1C=CN(c2ccsn2)C(=S)N1
| 209.299
| 58.6067
| 1.865
| 3
| 1
| 20
| 28.16
|
NCC=CC(O)(C(N)=O)S(N)(=O)=O
|
NCC=CC(O)(C(N)=O)S(N)(=O)=O
| true
|
CCCCC(C)(C(C)C)C(C)(C)C
| 209.227
| 45.4458
| -3.0363
| 5
| 4
| 24
| 149.5
|
|
COC1=NC(=CS1)N(C)C1CC1C
|
COc1nc(N(C)C2CC2C)cs1
| false
|
CCC1CCC(C(C)C2CC2C)C1
|
c1nc(NC2CC2)cs1
| 198.291
| 54.638
| 1.9963
| 4
| 0
| 27
| 25.36
|
CC1=C(NCC(C=C)C#N)C=NS1
|
C=CC(C#N)CNc1cnsc1C
| false
|
CCC(CC)CCC1CCCC1C
|
c1cnsc1
| 193.275
| 54.6407
| 2.1892
| 4
| 1
| 24
| 48.71
|
O=S1(=O)CC2(CC22CNN=C2)NN1
|
O=S1(=O)CC2(CC23C=NNC3)NN1
| false
|
CC1(C)CCC2(C1)CC21CCCC1
|
O=S1(=O)CC2(CC23C=NNC3)NN1
| 202.239
| 46.3339
| -1.8581
| 5
| 3
| 23
| 82.59
|
CC(C)C1CCS(=O)(=O)C2(CC2)N1
|
CC(C)C1CCS(=O)(=O)C2(CC2)N1
| true
|
CC(C)C1CCC(C)(C)C2(CC2)C1
|
O=S1(=O)CCCNC12CC2
| 203.307
| 52.1305
| 0.9092
| 3
| 1
| 30
| 46.17
|
CC1=C2C(C3CC2(CN)N3)=C(N)S1
|
Cc1sc(N)c2c1C1(CN)CC2N1
| false
|
CCC12CC(C1)C1C(C)CC(C)C12
|
c1scc2c1C1CC2N1
| 195.291
| 54.6945
| 0.84072
| 4
| 3
| 26
| 64.07
|
C1CC23N=C4C=CSN4NC2C3N1
|
C1=CC2=NC34CCNC3C4NN2S1
| false
|
C1CC2CC3C4CCCC43CC2C1
|
C1=CC2=NC34CCNC3C4NN2S1
| 194.263
| 52.0674
| -0.1365
| 5
| 2
| 23
| 39.66
|
CNC1CC2=NN=COC2S1(=O)=O
|
CNC1CC2=NN=COC2S1(=O)=O
| true
|
CCC1CC2CCCCC2C1(C)C
|
O=S1(=O)CCC2=NN=COC21
| 203.223
| 47.1845
| -0.909
| 6
| 1
| 22
| 80.12
|
NC1=C2CC(CO)C2=C(S1)C1CN1
|
Nc1sc(C2CN2)c2c1CC2CO
| false
|
CCC1CC2C(C)CC(C3CC3)C12
|
c1sc(C2CN2)c2c1CC2
| 196.275
| 53.0059
| 0.6066
| 4
| 3
| 25
| 68.19
|
CCCC=NNS(=O)(=O)C(C)(C)C
|
CCCC=NNS(=O)(=O)C(C)(C)C
| true
|
CCCCCCC(C)(C)C(C)(C)C
| 206.311
| 55.2085
| 1.4902
| 3
| 1
| 31
| 58.53
|
|
CCC1NC(=S)NC(=O)C2CC12C
|
CCC1NC(=S)NC(=O)C2CC12C
| true
|
CCC1CC(C)CC(C)C2CC12C
|
O=C1NC(=S)NCC2CC12
| 198.291
| 54.1694
| 0.7955
| 2
| 2
| 27
| 41.13
|
CC(C)(C1CC1ON=C)S(O)(=O)=O
|
C=NOC1CC1C(C)(C)S(=O)(=O)O
| false
|
CCCC1CC1C(C)(C)C(C)(C)C
|
C1CC1
| 207.251
| 48.1566
| 0.6735
| 4
| 1
| 26
| 75.96
|
CS(=O)(=O)C(=CC=C)C1=NN=NN1
|
C=CC=C(c1nnn[nH]1)S(C)(=O)=O
| false
|
CCCC(C1CCCC1)C(C)(C)C
|
c1nnn[nH]1
| 200.223
| 47.1955
| -0.2288
| 5
| 1
| 21
| 88.6
|
CC1CNC(=O)C(C1)NC(=S)NO
|
CC1CNC(=O)C(NC(=S)NO)C1
| false
|
CCC(C)CC1CC(C)CCC1C
|
O=C1CCCCN1
| 203.267
| 51.2346
| -0.6357
| 3
| 4
| 26
| 73.39
|
CC(N)C1=C2CONC2=C(S1)N=O
|
CC(N)c1sc(N=O)c2c1CON2
| false
|
CCC1CC(C(C)C)C2CCCC12
|
c1scc2c1CON2
| 199.235
| 50.7881
| 2.0228
| 6
| 2
| 22
| 76.71
|
CC1=CC(Cl)=C(N1N)C(=N)NC=C
|
C=CNC(=N)c1c(Cl)cc(C)n1N
| false
|
CCCC(C)C1C(C)CC(C)C1C
|
c1cc[nH]c1
| 198.657
| 54.4908
| 1.22219
| 3
| 3
| 24
| 66.83
|
NC1=C(SN=C1C1CO1)C=CC=C
|
C=CC=Cc1snc(C2CO2)c1N
| false
|
CCCCC1CCC(C2CC2)C1C
|
c1cc(C2CO2)ns1
| 194.259
| 54.4504
| 1.9958
| 4
| 1
| 23
| 51.44
|
CC1N(OCOC1(C)C)C(=S)NN
|
CC1N(C(=S)NN)OCOC1(C)C
| false
|
CCC(C)C1CCCC(C)(C)C1C
|
C1COCON1
| 205.283
| 52.3381
| 0.123
| 4
| 2
| 28
| 59.75
|
CCC(=C)C(CC=C)S(=O)(=O)CC
|
C=CCC(C(=C)CC)S(=O)(=O)CC
| false
|
CCCC(C(C)CC)C(C)(C)CC
| 202.319
| 57.4938
| 2.332
| 2
| 0
| 31
| 34.14
|
|
CC1=NN=C(S1)C1OCC(N)C1=C
|
C=C1C(N)COC1c1nnc(C)s1
| false
|
CC1CCC(C2CCC(C)C2C)C1
|
C=C1CCOC1c1nncs1
| 197.263
| 50.4544
| 0.80132
| 5
| 1
| 24
| 61.03
|
CC12NC(=S)NCC3(N)C1COC23
|
CC12NC(=S)NCC3(N)C1COC32
| false
|
CC1CCC2(C)C3CCC2C3(C)C1
|
S=C1NCC2C3COC2C3N1
| 199.279
| 52.2898
| -1.0511
| 3
| 3
| 26
| 59.31
|
NC1=CSC(C2=NCCN2)=C1C=C
|
C=Cc1c(N)csc1C1=NCCN1
| false
|
CCC1C(C)CCC1C1CCCC1
|
c1csc(C2=NCCN2)c1
| 193.275
| 58.2291
| 1.3231
| 4
| 2
| 24
| 50.41
|
CC1=C(C=CCCC#N)C=C(O)S1
|
Cc1sc(O)cc1C=CCCC#N
| false
|
CCCCCCC1CC(C)CC1C
|
c1ccsc1
| 193.271
| 54.6018
| 3.0791
| 3
| 1
| 24
| 44.02
|
ON1SC2=C(CC3OC23)C1=NN=C
|
C=NN=c1c2c(sn1O)C1OC1C2
| false
|
CCCC1C(C)CC2C3CC3CC12
|
N=c1[nH]sc2c1CC1OC21
| 197.219
| 45.9235
| 0.2992
| 6
| 1
| 20
| 62.41
|
CCC#CC1N(CC)C2=NSC=C12
|
CCC#CC1c2csnc2N1CC
| false
|
CCCCC1C(CC)C2CCCC12
|
c1snc2c1CN2
| 192.287
| 55.942
| 2.4375
| 3
| 0
| 25
| 16.13
|
CC1=C(CO)C=CC1S(=O)(=O)CO
|
CC1=C(CO)C=CC1S(=O)(=O)CO
| true
|
CCC1CCC(C(C)(C)CC)C1C
|
C1=CCC=C1
| 204.247
| 48.7194
| -0.4018
| 4
| 2
| 25
| 74.6
|
CC(OC(N)=O)S(=O)(=O)CC1CC1
|
CC(OC(N)=O)S(=O)(=O)CC1CC1
| true
|
CC(C)CC(C)C(C)(C)CC1CC1
|
C1CC1
| 207.251
| 46.6412
| 0.2525
| 4
| 1
| 26
| 86.46
|
CNCC1=CSC2=C1C(=N)N(O)O2
|
CNCc1csc2on(O)c(=N)c12
| false
|
CCCC1CCC2CC(C)C(C)C12
|
N=c1[nH]oc2sccc12
| 199.235
| 47.8839
| 0.73197
| 6
| 3
| 22
| 74.18
|
OC1=C(SC=N1)C1CCN1NC=O
|
O=CNN1CCC1c1scnc1O
| false
|
CCCC1CCC1C1CCCC1C
|
c1ncc(C2CCN2)s1
| 199.235
| 47.0425
| 0.2565
| 5
| 2
| 22
| 65.46
|
CON1SC2=C(NC=C2C1=N)OC
|
COc1[nH]cc2c(=N)n(OC)sc12
| false
|
CCC1CC2C(CC)CCC2C1C
|
N=c1[nH]sc2c[nH]cc12
| 199.235
| 49.0764
| 0.57737
| 5
| 2
| 22
| 63.03
|
CC=C(CC=O)CC(=C)S(O)(=O)=O
|
C=C(CC(=CC)CC=O)S(=O)(=O)O
| false
|
CCCC(CC)CC(C)C(C)(C)C
| 204.247
| 49.7436
| 1.3133
| 3
| 1
| 25
| 71.44
|
|
CON1N=C(C)C(C)=C1NC(N)=S
|
COn1nc(C)c(C)c1NC(N)=S
| false
|
CCC1CC(C)C(C)C1CC(C)C
|
c1cn[nH]c1
| 200.267
| 54.6131
| 0.21384
| 4
| 2
| 25
| 65.1
|
NCC1OC(=CN)S(=O)(=O)NC1=O
|
NC=C1OC(CN)C(=O)NS1(=O)=O
| false
|
CCC1CC(CC)C(C)(C)CC1C
|
C=C1OCC(=O)NS1(=O)=O
| 207.211
| 43.2603
| -2.4525
| 6
| 3
| 22
| 124.51
|
OCC1(C=C)N=CNOCS1(=O)=O
|
C=CC1(CO)N=CNOCS1(=O)=O
| false
|
CCC1(CC)CCCCCC1(C)C
|
O=S1(=O)CN=CNOC1
| 206.223
| 46.5133
| -1.2036
| 6
| 2
| 23
| 87.99
|
O=CCNCC12CN1C(=S)NOC2
|
O=CCNCC12CONC(=S)N1C2
| false
|
CCCCCC12CCCC(C)C1C2
|
S=C1NOCC2CN12
| 201.251
| 50.0564
| -1.351
| 4
| 2
| 24
| 53.37
|
CC(C)C1(CC2=CSC(=O)N2)CC1
|
CC(C)C1(Cc2csc(=O)[nH]2)CC1
| false
|
CC1CCC(CC2(C(C)C)CC2)C1
|
O=c1[nH]c(CC2CC2)cs1
| 197.303
| 55.1487
| 2.4151
| 2
| 1
| 28
| 32.86
|
OCC1=CCOC(=CC=C)S1(=O)=O
|
C=CC=C1OCC=C(CO)S1(=O)=O
| false
|
CCCC1CCCC(CC)C1(C)C
|
C=C1OCC=CS1(=O)=O
| 202.231
| 48.3206
| 0.335
| 4
| 1
| 23
| 63.6
|
CN1CC2NC2CC=CN(C)C1=S
|
CN1C=CCC2NC2CN(C)C1=S
| false
|
CC1CCCC2CC2CC(C)C1C
|
S=C1NC=CCC2NC2CN1
| 197.307
| 57.4597
| 0.3927
| 2
| 1
| 28
| 28.42
|
CON=C1NC=COC2=CSC=C12
|
CON=C1NC=COc2cscc21
| false
|
CCCC1CCCCC2CCCC12
|
N=C1NC=COc2cscc21
| 196.231
| 50.7687
| 1.5093
| 4
| 1
| 21
| 42.85
|
CC(C)C1NS(=O)(=O)CC(O)C=C1
|
CC(C)C1C=CC(O)CS(=O)(=O)N1
| false
|
CC1CCC(C(C)C)CC(C)(C)C1
|
O=S1(=O)CCC=CCN1
| 205.279
| 50.6953
| -0.1389
| 3
| 2
| 28
| 66.4
|
NC(=S)NC1=NC2=C(O1)C(=C)CO2
|
C=C1COc2nc(NC(N)=S)oc21
| false
|
CC(C)CC1CC2CCC(C)C2C1
|
C=C1COc2ncoc21
| 197.219
| 51.4401
| 0.7357
| 4
| 2
| 20
| 73.31
|
ON=C1NC2=C(N1)C=C(CC=C)S2
|
C=CCc1cc2[nH]c(=NO)[nH]c2s1
| false
|
CCCC1CC2CC(CC)CC2C1
|
N=c1[nH]c2ccsc2[nH]1
| 195.247
| 51.7769
| 1.5759
| 3
| 3
| 22
| 64.17
|
NC(=S)N1CC(=C)OC(C=C)C1=N
|
C=CC1OC(=C)CN(C(N)=S)C1=N
| false
|
CCC1CC(C)CC(C(C)C)C1C
|
C=C1CNC(=N)CO1
| 197.263
| 55.4281
| 0.60777
| 3
| 2
| 24
| 62.34
|
COCON1C=CC2=C(C)SC=C12
|
COCOn1ccc2c(C)scc21
| false
|
CCCCC1CCC2C(C)CCC12
|
c1cc2cscc2[nH]1
| 197.259
| 53.008
| 2.04372
| 4
| 0
| 24
| 23.39
|
CC(=N)N=CN(O)C1=CSC(C)=N1
|
CC(=N)N=CN(O)c1csc(C)n1
| false
|
CC(C)CCC(C)C1CCC(C)C1
|
c1cscn1
| 198.251
| 53.0092
| 1.67259
| 4
| 2
| 23
| 72.57
|
OCCCC(=O)S(=O)(=O)NC1CC1
|
O=C(CCCO)S(=O)(=O)NC1CC1
| false
|
CCCCC(C)C(C)(C)CC1CC1
|
C1CC1
| 207.251
| 46.4043
| -0.6327
| 4
| 2
| 26
| 83.47
|
CC1CCC2(N)CC12C1=NC=CS1
|
CC1CCC2(N)CC12c1nccs1
| false
|
CC1CCC2(C)CC12C1CCCC1
|
c1csc(C23CCCC2C3)n1
| 194.303
| 53.7254
| 1.912
| 3
| 1
| 27
| 38.91
|
CC12CCC(C)(O1)C1=C(C2)N=NS1
|
CC12CCC(C)(O1)c1snnc1C2
| false
|
CC12CCC(C)(C1)C1CCCC1C2
|
C1CC2OC1Cc1nnsc12
| 196.275
| 49.689
| 1.8785
| 4
| 0
| 25
| 35.01
|
N=C1CCS(=O)(=O)N1C1=NCCC1
|
N=C1CCS(=O)(=O)N1C1=NCCC1
| true
|
CC1CCC(C)(C)C1C1CCCC1
|
N=C1CCS(=O)(=O)N1C1=NCCC1
| 201.251
| 49.5055
| 0.19147
| 4
| 1
| 24
| 73.59
|
CN=C(C)N1C2C1S(=O)(=O)C=C2N
|
CN=C(C)N1C2C(N)=CS(=O)(=O)C21
| false
|
CCC(C)C1C2C(C)CC(C)(C)C12
|
O=S1(=O)C=CC2NC21
| 201.251
| 49.6382
| -0.7266
| 4
| 1
| 24
| 75.53
|
O=C1NN=CC=CNC2=C1C=CS2
|
O=c1[nH]nccc[nH]c2sccc12
| false
|
CC1CCCCCCC2CCCC12
|
O=c1[nH]nccc[nH]c2sccc12
| 193.231
| 52.2194
| 1.4371
| 3
| 2
| 20
| 61.54
|
CC(C)C(CC=O)OC1=NN=CS1
|
CC(C)C(CC=O)Oc1nncs1
| false
|
CCCC(CC1CCCC1)C(C)C
|
c1nncs1
| 200.263
| 49.844
| 1.5305
| 5
| 0
| 25
| 52.08
|
CC(=C)CN1N2SC=NC2=CC1=N
|
C=C(C)Cn1c(=N)cc2ncsn21
| false
|
CC(C)CC1C(C)CC2CCCC21
|
N=c1cc2ncsn2[nH]1
| 194.263
| 51.7277
| 1.25287
| 5
| 1
| 23
| 46.08
|
O=S1(=O)C2NC2C2CCCNN=C12
|
O=S1(=O)C2=NNCCCC2C2NC21
| false
|
CC1(C)C2CCCCCC2C2CC21
|
O=S1(=O)C2=NNCCCC2C2NC21
| 201.251
| 47.7932
| -0.9742
| 5
| 2
| 24
| 80.47
|
CC1N=C2C=C(N)SN2C(=N)C1C
|
CC1N=C2C=C(N)SN2C(=N)C1C
| true
|
CC1CC2CC(C)C(C)C(C)C2C1
|
N=C1CCN=C2C=CSN12
| 196.279
| 55.4881
| 1.16427
| 4
| 2
| 25
| 65.47
|
COC1=CSN=C1C=CC(C)C=O
|
COc1csnc1C=CC(C)C=O
| false
|
CCC(C)CCC1CCCC1CC
|
c1cnsc1
| 197.259
| 52.928
| 1.9999
| 4
| 0
| 24
| 39.19
|
CC1=C(C=C)C2=C(C1N)C(O)=CS2
|
C=CC1=C(C)C(N)c2c(O)csc21
| false
|
CCC1C(C)C(C)C2C(C)CCC12
|
C1=Cc2sccc2C1
| 193.271
| 55.7032
| 2.4266
| 3
| 2
| 24
| 46.25
|
OC1CN(C1)C(=S)NN1CC1C#C
|
C#CC1CN1NC(=S)N1CC(O)C1
| false
|
CCC1CC1CC(C)C1CC(C)C1
|
S=C(NN1CC1)N1CCC1
| 197.263
| 52.6405
| -1.2302
| 3
| 2
| 24
| 38.51
|
CC=NOCC1=NC(C=C)=C(N)S1
|
C=Cc1nc(CON=CC)sc1N
| false
|
CCCCCC1CC(C)C(CC)C1
|
c1cscn1
| 197.263
| 55.5724
| 1.8906
| 5
| 1
| 24
| 60.5
|
CCC(=C)C1=C2C(C)CC2=C(N)S1
|
C=C(CC)c1sc(N)c2c1C(C)C2
| false
|
CCC(C)C1CC(C)C2CC(C)C12
|
c1scc2c1CC2
| 193.315
| 60.1754
| 3.4131
| 2
| 1
| 28
| 26.02
|
CN1CC2CC(O2)C2=C1NC(=O)S2
|
CN1CC2CC(O2)c2sc(=O)[nH]c21
| false
|
CC1CC2C(C)CC3CC(C3)C2C1
|
O=c1[nH]c2c(s1)C1CC(CN2)O1
| 198.247
| 50.4407
| 0.7162
| 4
| 1
| 23
| 45.33
|
CC1=CC(C)=C(OC(C=C)=NO)S1
|
C=CC(=NO)Oc1sc(C)cc1C
| false
|
CCC(CC)CC1CC(C)CC1C
|
c1ccsc1
| 197.259
| 53.8395
| 2.71744
| 4
| 1
| 24
| 41.82
|
OC1(CC1S(O)(=O)=O)C1=CC=CO1
|
O=S(=O)(O)C1CC1(O)c1ccco1
| false
|
CC(C)(C)C1CC1(C)C1CCCC1
|
c1coc(C2CC2)c1
| 204.203
| 42.5584
| 0.1273
| 4
| 2
| 21
| 87.74
|
NC1COCC2CC2C2=NC1=NS2
|
NC1COCC2CC2c2nc1ns2
| false
|
CC1CCCC2CC2C2CCC1C2
|
C1Cc2nsc(n2)C2CC2CO1
| 197.263
| 48.5044
| 0.6716
| 5
| 1
| 24
| 61.03
|
CNC1=CN(C=NN=C)C(O)=C1Cl
|
C=NN=Cn1cc(NC)c(Cl)c1O
| false
|
CCCCC1CC(CC)C(C)C1C
|
c1cc[nH]c1
| 200.629
| 54.0925
| 1.3808
| 5
| 2
| 22
| 61.91
|
CCC1C2CONC(=S)NC=NC12
|
CCC1C2CONC(=S)NC=NC12
| true
|
CCC1C2CCCC(C)CCCC12
|
S=C1NC=NC2CC2CON1
| 199.279
| 54.3724
| 0.4486
| 3
| 2
| 26
| 45.65
|
NC1C(N)(CC11CNC(=S)N1)C=C
|
C=CC1(N)CC2(CNC(=S)N2)C1N
| false
|
CCC1(C)CC2(CCC(C)C2)C1C
|
S=C1NCC2(CCC2)N1
| 198.295
| 56.1752
| -1.1826
| 3
| 4
| 27
| 76.1
|
CC(C)C(=O)C1=NN=C(S1)C(C)C
|
CC(C)C(=O)c1nnc(C(C)C)s1
| false
|
CC(C)C1CCC(C(C)C(C)C)C1
|
c1nncs1
| 198.291
| 53.1665
| 2.5002
| 4
| 0
| 27
| 42.85
|
CN1C(C)=C(CO)C2=C1SC(N)=C2
|
Cc1c(CO)c2cc(N)sc2n1C
| false
|
CCC1C(C)C(C)C2CC(C)CC12
|
c1cc2ccsc2[nH]1
| 196.275
| 55.8682
| 1.62272
| 4
| 2
| 25
| 51.18
|
O=S1(=O)OCC2(CCN2)CC=NO1
|
O=S1(=O)OCC2(CC=NO1)CCN2
| false
|
CC1(C)CCCCC2(CCC2)CC1
|
O=S1(=O)OCC2(CC=NO1)CCN2
| 206.223
| 44.4165
| -0.614
| 6
| 1
| 23
| 76.99
|
CCC1(N)COC1CC1=NC=CS1
|
CCC1(N)COC1Cc1nccs1
| false
|
CCC1(C)CCC1CC1CCCC1
|
c1csc(CC2CCO2)n1
| 198.291
| 52.7674
| 1.1919
| 4
| 1
| 27
| 48.14
|
CC(=O)C1CCC(=O)CCS1(=O)=O
|
CC(=O)C1CCC(=O)CCS1(=O)=O
| true
|
CC1CCC(C(C)C)C(C)(C)CC1
|
O=C1CCCS(=O)(=O)CC1
| 204.247
| 47.1138
| 0.1118
| 4
| 0
| 25
| 68.28
|
CC1OC1C1=NC(C)=C2C=NSN12
|
Cc1nc(C2OC2C)n2sncc12
| false
|
CC1CC(C2CC2C)C2CCCC12
|
c1nsn2c(C3CO3)ncc12
| 195.247
| 48.889
| 1.55902
| 5
| 0
| 22
| 42.72
|
CC1C(CC2CC2(O)S1(=O)=O)C#N
|
CC1C(C#N)CC2CC2(O)S1(=O)=O
| false
|
CCC1CC2CC2(C)C(C)(C)C1C
|
O=S1(=O)CCCC2CC21
| 201.247
| 45.1586
| 0.04168
| 4
| 1
| 24
| 78.16
|
CC1C2CCCNC(C2=O)S1(=O)=O
|
CC1C2CCCNC(C2=O)S1(=O)=O
| true
|
CC1C2CCCCC1C(C)(C)C2C
|
O=C1C2CCCNC1S(=O)(=O)C2
| 203.263
| 47.9035
| -0.3019
| 4
| 1
| 26
| 63.24
|
CN1C(CO)C2C(NC1=S)C2C=C
|
C=CC1C2NC(=S)N(C)C(CO)C12
| false
|
CCC1C(C)C(C)CC2C(CC)C12
|
S=C1NCC2CC2N1
| 198.291
| 55.3355
| -0.0322
| 2
| 2
| 27
| 35.5
|
N1C=NC2=CC(=CC12)C1=NSN=C1
|
C1=NC2=CC(c3cnsn3)=CC2N1
| false
|
C1CCC(C2CC3CCCC3C2)C1
|
C1=NC2=CC(c3cnsn3)=CC2N1
| 190.231
| 51.3847
| 0.8191
| 5
| 1
| 19
| 50.17
|
CC12CC1(N)COS(=O)(=O)CC2N
|
CC12CC1(N)COS(=O)(=O)CC2N
| true
|
CC1CC(C)(C)CCC2(C)CC12C
|
O=S1(=O)CCC2CC2CO1
| 206.267
| 47.3566
| -1.2188
| 5
| 2
| 27
| 95.41
|
O=S1(=O)CC=NN1C=C(C#N)C#N
|
N#CC(C#N)=CN1N=CCS1(=O)=O
| false
|
CCC(CC)CC1CCCC1(C)C
|
O=S1(=O)CC=NN1
| 196.191
| 43.4268
| -0.45134
| 5
| 0
| 17
| 97.32
|
CC(=CC1=C(C)SC=N1)C(=C)CN
|
C=C(CN)C(C)=Cc1ncsc1C
| false
|
CCC(C)C(C)CC1CCCC1C
|
c1cscn1
| 194.303
| 58.6964
| 2.36972
| 3
| 1
| 27
| 38.91
|
CC1=CSC(=N)N1NCC(N)C#C
|
C#CC(N)CNn1c(C)csc1=N
| false
|
CCC(C)CCC1C(C)CCC1C
|
N=c1[nH]ccs1
| 196.279
| 53.9368
| -0.15851
| 5
| 3
| 25
| 66.83
|
OC(C=C)C(CC#C)S(=O)(=O)C=C
|
C#CCC(C(O)C=C)S(=O)(=O)C=C
| false
|
CCCC(C(C)CC)C(C)(C)CC
| 200.259
| 52.5586
| 0.4835
| 3
| 1
| 25
| 54.37
|
|
ClC1=COC2=C1CCC(=C)C1CC21
|
C=C1CCc2c(Cl)coc2C2CC12
| false
|
CC1CCC2C1CCC(C)C1CC12
|
C=C1CCc2ccoc2C2CC12
| 194.661
| 52.027
| 3.5389
| 1
| 0
| 24
| 13.14
|
CC(=O)OCC1=CC2CN2C(=S)N1
|
CC(=O)OCC1=CC2CN2C(=S)N1
| true
|
CC(C)CCC1CC(C)C2CC2C1
|
S=C1NC=CC2CN12
| 198.247
| 50.9437
| 0.0057
| 3
| 1
| 23
| 41.34
|
CNCC1CC(C)(O)C2=CSN=C12
|
CNCC1CC(C)(O)c2csnc21
| false
|
CCCC1CC(C)(C)C2CCCC12
|
c1snc2c1CCC2
| 198.291
| 52.9695
| 1.0573
| 4
| 2
| 27
| 45.15
|
O=C1CC2C(=C1)C(CS2(=O)=O)C#N
|
N#CC1CS(=O)(=O)C2CC(=O)C=C12
| false
|
CCC1CC(C)(C)C2CC(C)CC12
|
O=C1C=C2CCS(=O)(=O)C2C1
| 197.215
| 44.3848
| -0.17762
| 4
| 0
| 20
| 75
|
NS(=O)(=O)C1CC=CC(=O)N(O)C1
|
NS(=O)(=O)C1CC=CC(=O)N(O)C1
| true
|
CC1CCCC(C(C)(C)C)CC1C
|
O=C1C=CCCCN1
| 206.223
| 44.1517
| -1.1788
| 4
| 2
| 23
| 100.7
|
CC1=COC=C1C(=NN)S(O)(=O)=O
|
Cc1cocc1C(=NN)S(=O)(=O)O
| false
|
CCC(C1CCCC1C)C(C)(C)C
|
c1ccoc1
| 204.207
| 45.718
| 0.09612
| 5
| 2
| 21
| 105.89
|
NC1CC1C1CCNS(=O)(=O)C1N
|
NC1CC1C1CCNS(=O)(=O)C1N
| true
|
CC1CC1C1CCCC(C)(C)C1C
|
O=S1(=O)CC(C2CC2)CCN1
| 205.283
| 49.0873
| -1.4423
| 4
| 3
| 28
| 98.21
|
OCC1=C2C(CO1)CNNS2(=O)=O
|
O=S1(=O)NNCC2COC(CO)=C21
| false
|
CCC1CCC2CCCC(C)(C)C12
|
O=S1(=O)NNCC2COC=C21
| 206.223
| 43.612
| -1.7257
| 5
| 3
| 23
| 87.66
|
CN(CC(=NN=C)C(C)=O)C(N)=S
|
C=NN=C(CN(C)C(N)=S)C(C)=O
| false
|
CCCC(CC(C)C(C)C)C(C)C
| 200.267
| 57.0804
| -0.1926
| 4
| 1
| 25
| 71.05
|
|
C=COC1CS(=O)(=O)OC(=C)C=C1
|
C=COC1C=CC(=C)OS(=O)(=O)C1
| false
|
CCCC1CCC(C)CC(C)(C)C1
|
C=C1C=CCCS(=O)(=O)O1
| 202.231
| 48.2218
| 0.945
| 4
| 0
| 23
| 52.6
|
CC12CC1S(=O)(=O)CC(O)C(=O)N2
|
CC12CC1S(=O)(=O)CC(O)C(=O)N2
| true
|
CC1CC(C)(C)C2CC2(C)CC1C
|
O=C1CCS(=O)(=O)C2CC2N1
| 205.235
| 44.7463
| -1.5771
| 4
| 2
| 24
| 83.47
|
CC(CC1=CN=NC(O)=C1Cl)C#N
|
CC(C#N)Cc1cnnc(O)c1Cl
| false
|
CCC(C)CC1CCCC(C)C1C
|
c1ccnnc1
| 197.625
| 47.1878
| 1.53778
| 4
| 1
| 21
| 69.8
|
OC1COC=CCS(=O)(=O)OC=C1
|
O=S1(=O)CC=COCC(O)C=CO1
| false
|
CC1CCCCCC(C)(C)CCC1
|
O=S1(=O)CC=COCCC=CO1
| 206.219
| 45.1106
| -0.2487
| 5
| 1
| 23
| 72.83
|
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