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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC=C2N(C)S(=O)(=O)ON=C12
|
CC1CC=C2C1=NOS(=O)(=O)N2C
| false
|
CC1CCC2C1CCC(C)(C)C2C
|
O=S1(=O)NC2=CCCC2=NO1
| 202.235
| 47.0668
| 0.4729
| 4
| 0
| 23
| 58.97
|
CC=CN(CC=O)S(=O)(=O)C(C)O
|
CC=CN(CC=O)S(=O)(=O)C(C)O
| true
|
CCCC(CCC)C(C)(C)C(C)C
| 207.251
| 48.1846
| -0.311
| 4
| 1
| 26
| 74.68
|
|
CC(C)CN1CC(N(C)C)S1(=O)=O
|
CC(C)CN1CC(N(C)C)S1(=O)=O
| true
|
CC(C)CC1CC(C(C)C)C1(C)C
|
O=S1(=O)CCN1
| 206.311
| 52.8058
| 0.1755
| 3
| 0
| 31
| 40.62
|
CCCCCON=C1OC=C(C)S1
|
CCCCCON=c1occ(C)s1
| false
|
CCCCCCCC1CCC(C)C1
|
N=c1occs1
| 201.291
| 52.362
| 2.67202
| 4
| 0
| 28
| 34.73
|
CCC1NCC(N)C1C1=NSC=N1
|
CCC1NCC(N)C1c1ncsn1
| false
|
CCC1CCC(C)C1C1CCCC1
|
c1nc(C2CCNC2)ns1
| 198.295
| 52.7071
| 0.3308
| 5
| 2
| 27
| 63.83
|
NCCC1C(COC=O)N1C(N)=S
|
NCCC1C(COC=O)N1C(N)=S
| true
|
CCCCC1C(CCC)C1C(C)C
|
C1CN1
| 203.267
| 51.8878
| -1.1954
| 4
| 2
| 26
| 81.35
|
CNN1C(=O)C(O)C(NC1=S)C=C
|
C=CC1NC(=S)N(NC)C(=O)C1O
| false
|
CCC1CC(C)C(CC)C(C)C1C
|
O=C1CCNC(=S)N1
| 201.251
| 51.6312
| -1.247
| 4
| 3
| 24
| 64.6
|
CC1C2C3NC1C(=C)CS(=O)(=O)C23
|
C=C1CS(=O)(=O)C2C3NC1C(C)C32
| false
|
CC1CC(C)(C)C2C3CC1C(C)C32
|
C=C1CS(=O)(=O)C2C3CC1NC32
| 199.275
| 50.0805
| -0.0541
| 3
| 1
| 26
| 46.17
|
CC12C(O)C1CS(=O)(=O)NCC2N
|
CC12C(N)CNS(=O)(=O)CC1C2O
| false
|
CC1CCC(C)(C)CC2C(C)C12C
|
O=S1(=O)CC2CC2CCN1
| 206.267
| 47.3687
| -1.7563
| 4
| 3
| 27
| 92.42
|
CC(O)C1=NC=C(CNC(N)=S)S1
|
CC(O)c1ncc(CNC(N)=S)s1
| false
|
CC(C)CCC1CCC(C(C)C)C1
|
c1cscn1
| 217.319
| 56.3729
| 0.5296
| 4
| 3
| 24
| 71.17
|
CC(=O)S(=O)(=O)C1C2CN1CC2O
|
CC(=O)S(=O)(=O)C1C2CN1CC2O
| true
|
CC1CC2CC1C2C(C)(C)C(C)C
|
C1CN2CC1C2
| 205.235
| 44.4586
| -1.4199
| 5
| 1
| 24
| 74.68
|
CNC(=S)NC1C2CC1C1CC2N1
|
CNC(=S)NC1C2CC1C1CC2N1
| true
|
CCC(C)CC1C2CC1C1CC2C1
|
C1C2CC1C1CC2N1
| 197.307
| 55.5071
| -0.1709
| 2
| 3
| 28
| 36.09
|
CC1N(C)CC(=C)OC2=C1N=NS2
|
C=C1CN(C)C(C)c2nnsc2O1
| false
|
CC1CC(C)C(C)C2CCCC2C1
|
C=C1CNCc2nnsc2O1
| 197.263
| 50.722
| 1.437
| 5
| 0
| 24
| 38.25
|
CCNC1=C(SC=C1NC=O)C#C
|
C#Cc1scc(NC=O)c1NCC
| false
|
CCCC1CCC(CC)C1CCC
|
c1ccsc1
| 194.259
| 56.1044
| 1.7295
| 3
| 2
| 23
| 41.13
|
CN(C)C1=NC(CC(C)=C)=C(C)S1
|
C=C(C)Cc1nc(N(C)C)sc1C
| false
|
CC(C)CC1CC(C(C)C)CC1C
|
c1cscn1
| 196.319
| 59.696
| 2.63612
| 3
| 0
| 29
| 16.13
|
NC1=NC2=C(S1)C(=O)N(C=C)C=C2
|
C=Cn1ccc2nc(N)sc2c1=O
| false
|
CCC1CCC2CC(C)CC2C1C
|
O=c1[nH]ccc2ncsc12
| 193.231
| 54.6794
| 1.1407
| 5
| 1
| 20
| 60.91
|
N=CNS(=O)(=O)C12CN(C1)CCO2
|
N=CNS(=O)(=O)C12CN(CCO1)C2
| false
|
CCCC(C)(C)C12CCCC(C1)C2
|
C1CN2CC(C2)O1
| 205.239
| 45.9622
| -1.44503
| 5
| 2
| 24
| 82.49
|
CCOC1=CC(Cl)=C2N1CCC2=C
|
C=C1CCn2c(OCC)cc(Cl)c21
| false
|
CCCC1CC(C)C2C(C)CCC12
|
C=C1CCn2cccc21
| 197.665
| 54.262
| 2.9571
| 2
| 0
| 25
| 14.16
|
OC1C2CNNC(=S)NNC12C#C
|
C#CC12NNC(=S)NNCC1C2O
| false
|
CCC12CCC(C)CCCC1C2C
|
S=C1NNCC2CC2NN1
| 198.251
| 51.0686
| -2.164
| 4
| 5
| 23
| 68.35
|
CCC1=CC(=O)CS(=O)(=O)C2OC12
|
CCC1=CC(=O)CS(=O)(=O)C2OC12
| true
|
CCC1CC(C)CC(C)(C)C2CC12
|
O=C1C=CC2OC2S(=O)(=O)C1
| 202.231
| 45.8288
| 0.0452
| 4
| 0
| 23
| 63.74
|
C=C1OC2=NNCC2C2=NSC=C12
|
C=C1OC2=NNCC2c2nscc21
| false
|
CC1CC2CCCC2C2CCCC12
|
C=C1OC2=NNCC2c2nscc21
| 193.231
| 50.4117
| 1.1443
| 5
| 1
| 20
| 46.51
|
N=C1NC=C(S1)C1=CC(=O)C=NO1
|
N=c1[nH]cc(-c2cc(=O)cno2)s1
| false
|
CC1CCCC(C2CCC(C)C2)C1
|
N=c1[nH]cc(-c2cc(=O)cno2)s1
| 195.203
| 46.2914
| 0.57087
| 5
| 2
| 18
| 82.74
|
CCN=C1CS(=O)(=O)N=C(C)N1N
|
CCN=C1CS(=O)(=O)N=C(C)N1N
| true
|
CCCC1CC(C)(C)CC(C)C1C
|
N=C1CS(=O)(=O)N=CN1
| 204.255
| 50.8982
| -0.6577
| 4
| 1
| 25
| 88.12
|
CC1NC(=S)NNC2C(=C)CC=C12
|
C=C1CC=C2C(C)NC(=S)NNC12
| false
|
CC1CCC2C(C)CCC2C(C)C1
|
C=C1CC=C2CNC(=S)NNC12
| 195.291
| 57.0951
| 0.6121
| 2
| 3
| 26
| 36.09
|
CN(C)C1=NSC2=C1N(O)C=C2N
|
CN(C)c1nsc2c(N)cn(O)c12
| false
|
CC(C)C1CCC2C(C)CC(C)C12
|
c1cc2sncc2[nH]1
| 198.251
| 53.5339
| 0.9833
| 6
| 2
| 23
| 67.31
|
CCNC1=C(Cl)C(C)=C(CN)N1C
|
CCNc1c(Cl)c(C)c(CN)n1C
| false
|
CCCC1C(C)C(C)C(CC)C1C
|
c1cc[nH]c1
| 201.701
| 57.2151
| 1.87742
| 3
| 2
| 29
| 42.98
|
CNN1C2=C(N=NO2)C(Cl)=C1C=C
|
C=Cc1c(Cl)c2nnoc2n1NC
| false
|
CCC1C(C)C2CCCC2C1CC
|
c1cc2nnoc2[nH]1
| 198.613
| 50.1797
| 1.494
| 5
| 1
| 20
| 55.88
|
CC(CC#C)C1(N)C(C)NS1(=O)=O
|
C#CCC(C)C1(N)C(C)NS1(=O)=O
| false
|
CCCC(C)C1(C)C(C)CC1(C)C
|
O=S1(=O)CCN1
| 202.279
| 51.0499
| -0.3777
| 3
| 2
| 27
| 72.19
|
O=S1(=O)CC2=NNCC2(CO1)C#N
|
N#CC12CNN=C1CS(=O)(=O)OC2
| false
|
CCC12CCCC1CC(C)(C)CC2
|
O=S1(=O)CC2=NNCC2CO1
| 201.207
| 43.2225
| -1.18442
| 6
| 1
| 20
| 91.55
|
CS(=O)(=O)C1=CC23CC2OCC3=C1
|
CS(=O)(=O)C1=CC23CC2OCC3=C1
| true
|
CC(C)(C)C1CC2CCC3CC23C1
|
C1=CC23CC2OCC3=C1
| 198.243
| 47.7998
| 0.6438
| 3
| 0
| 23
| 43.37
|
OCS(=O)(=O)C1=C(CC(O)C1)C=C
|
C=CC1=C(S(=O)(=O)CO)CC(O)C1
| false
|
CCC1CC(C)CC1C(C)(C)CC
|
C1=CCCC1
| 204.247
| 48.4694
| -0.0542
| 4
| 2
| 25
| 74.6
|
OCCN=C1NC(=CS1(=O)=O)C#C
|
C#CC1=CS(=O)(=O)C(=NCCO)N1
| false
|
CCCCC1CC(CC)CC1(C)C
|
N=C1NC=CS1(=O)=O
| 200.219
| 48.3593
| -1.1727
| 4
| 2
| 21
| 78.76
|
N=C1NSC(OC=CC2COC2)=N1
|
N=c1nc(OC=CC2COC2)s[nH]1
| false
|
CC1CCC(CCCC2CCC2)C1
|
N=c1nc(OC=CC2COC2)s[nH]1
| 199.235
| 46.3964
| 0.48957
| 5
| 2
| 22
| 70.99
|
CN=C1N(OC(C)=C1Cl)C=CC=C
|
C=CC=Cn1oc(C)c(Cl)c1=NC
| false
|
CCCCC1CC(C)C(C)C1CC
|
N=c1cco[nH]1
| 198.653
| 53.459
| 2.23012
| 3
| 0
| 24
| 30.43
|
CC1OCC2(CC=CCO2)S1(=O)=O
|
CC1OCC2(CC=CCO2)S1(=O)=O
| true
|
CC1CCC2(CCCCC2)C1(C)C
|
O=S1(=O)COCC12CC=CCO2
| 204.247
| 46.7738
| 0.4502
| 4
| 0
| 25
| 52.6
|
OCCC1CC(=O)C=C1S(O)(=O)=O
|
O=C1C=C(S(=O)(=O)O)C(CCO)C1
| false
|
CCCC1CC(C)CC1C(C)(C)C
|
O=C1C=CCC1
| 206.219
| 44.4484
| -0.2705
| 4
| 2
| 23
| 91.67
|
CC1=CC(O)C2=C(SC(=O)N2)C=C1
|
CC1=CC(O)c2[nH]c(=O)sc2C=C1
| false
|
CC1CCC2CC(C)CC2C(C)C1
|
O=c1[nH]c2c(s1)C=CC=CC2
| 195.243
| 52.6905
| 1.4429
| 3
| 2
| 22
| 53.09
|
O=CC1C2(CNC2)CONS1(=O)=O
|
O=CC1C2(CNC2)CONS1(=O)=O
| true
|
CCC1C(C)(C)CCCC12CCC2
|
O=S1(=O)CC2(CNC2)CON1
| 206.223
| 43.1622
| -1.9919
| 5
| 2
| 23
| 84.5
|
OS(=O)(=O)CCC1CC=C(O1)C=C
|
C=CC1=CCC(CCS(=O)(=O)O)O1
| false
|
CCC1CCC(CCC(C)(C)C)C1
|
C1=COCC1
| 204.247
| 48.8026
| 1.1231
| 3
| 1
| 25
| 63.6
|
NN1C(=S)NCC(=C)CC=C1C#C
|
C#CC1=CCC(=C)CNC(=S)N1N
| false
|
CCC1CCC(C)CCC(C)C1C
|
C=C1CC=CNC(=S)NC1
| 193.275
| 57.3001
| 0.5136
| 2
| 2
| 24
| 41.29
|
N#CC1(CC2CN2C1)C1=NSN=N1
|
N#CC1(c2nnsn2)CC2CN2C1
| false
|
CCC1(C2CCCC2)CC2CC2C1
|
C1C(c2nnsn2)CN2CC12
| 193.235
| 44.973
| -0.21762
| 6
| 0
| 20
| 65.47
|
C=CC(=O)C1CN2C1COS2(=O)=O
|
C=CC(=O)C1CN2C1COS2(=O)=O
| true
|
CCC(C)C1CC2C1CCC2(C)C
|
O=S1(=O)OCC2CCN21
| 203.219
| 44.0598
| -0.6831
| 4
| 0
| 22
| 63.68
|
CN(CCN)C1=COC=C(Cl)C1=O
|
CN(CCN)c1cocc(Cl)c1=O
| false
|
CCCC(C)C1CCCC(C)C1C
|
O=c1ccocc1
| 202.641
| 52.3124
| 0.6881
| 4
| 1
| 24
| 59.47
|
CC1=CCCON(CCN)S1(=O)=O
|
CC1=CCCON(CCN)S1(=O)=O
| true
|
CCCC1CCCCC(C)C1(C)C
|
O=S1(=O)C=CCCON1
| 206.267
| 49.0062
| -0.184
| 4
| 1
| 27
| 72.63
|
C=C1CNS(=O)(=O)ON=C(C1)C=O
|
C=C1CNS(=O)(=O)ON=C(C=O)C1
| false
|
CCC1CCC(C)(C)CCC(C)C1
|
C=C1CC=NOS(=O)(=O)NC1
| 204.207
| 45.2635
| -0.6478
| 5
| 1
| 21
| 84.83
|
NC1=NC(=NO)C(O)(C#C)S1(=O)=O
|
C#CC1(O)C(=NO)N=C(N)S1(=O)=O
| false
|
CCC1CC(C)C(C)(C)C1(C)CC
|
N=C1CS(=O)(=O)C=N1
| 203.179
| 43.5465
| -2.161
| 6
| 3
| 18
| 125.34
|
CC1=NC(C(N)=N)=C(S1)C(=C)C=O
|
C=C(C=O)c1sc(C)nc1C(=N)N
| false
|
CCC(C)C1CC(C)CC1C(C)C
|
c1cscn1
| 195.247
| 52.9651
| 0.94769
| 4
| 2
| 22
| 79.83
|
N=C1NNC2CC3=CSN=C3OC12
|
N=C1NNC2Cc3csnc3OC12
| false
|
CC1CCC2CC3CCCC3CC12
|
N=C1NNC2Cc3csnc3OC12
| 196.235
| 48.0201
| -0.09973
| 5
| 3
| 21
| 70.03
|
NC1CC(C1)N1N=CCOS1(=O)=O
|
NC1CC(N2N=CCOS2(=O)=O)C1
| false
|
CC1CC(C2CCCCC2(C)C)C1
|
O=S1(=O)OCC=NN1C1CCC1
| 205.239
| 46.2002
| -0.9611
| 5
| 1
| 24
| 84.99
|
CC1=NC2=C(S1)N=C(NN)C=CC2
|
Cc1nc2c(s1)N=C(NN)C=CC2
| false
|
CCC1CCCC2CC(C)CC2C1
|
C1=CCc2ncsc2N=C1
| 194.263
| 54.1131
| 1.05712
| 5
| 2
| 23
| 63.3
|
ON=C1SN2C(=C1)C1=C2C=CC=N1
|
ON=c1cc2n(s1)-c1cccnc1-2
| false
|
CCC1CC2C3CCCCC3C2C1
|
N=c1cc2n(s1)-c1cccnc1-2
| 191.215
| 47.7845
| 1.2041
| 5
| 1
| 18
| 50.41
|
COCC1=C(OC)N(O)C(C)=C1Cl
|
COCc1c(Cl)c(C)n(O)c1OC
| false
|
CCCC1C(C)C(C)C(C)C1CC
|
c1cc[nH]c1
| 205.641
| 48.6285
| 1.84222
| 4
| 1
| 25
| 43.62
|
CC1CNC(C2NC2C=C)S1(=O)=O
|
C=CC1NC1C1NCC(C)S1(=O)=O
| false
|
CCC1CC1C1CCC(C)C1(C)C
|
O=S1(=O)CCNC1C1CN1
| 202.279
| 51.0812
| -0.7546
| 4
| 2
| 27
| 68.11
|
CC1=CN(CC1=NO)NS(C)(=O)=O
|
CC1=CN(NS(C)(=O)=O)CC1=NO
| false
|
CCC1CC(CC(C)(C)C)CC1C
|
N=C1C=CNC1
| 205.239
| 47.664
| -0.4998
| 5
| 2
| 24
| 82
|
O=CNCCC1=CSC2=C1C=CS2
|
O=CNCCc1csc2sccc12
| false
|
CCCCCC1CCC2CCCC12
|
c1cc2ccsc2s1
| 211.311
| 57.4727
| 2.2513
| 3
| 1
| 22
| 29.1
|
COCS(=O)(=O)CN1CC=C(C)C1
|
COCS(=O)(=O)CN1CC=C(C)C1
| true
|
CCCC(C)(C)CC1CCC(C)C1
|
C1=CCNC1
| 205.279
| 50.9928
| 0.2245
| 4
| 0
| 28
| 46.61
|
NC1CN2C=C(Cl)C(=NO)C(O)=C12
|
NC1Cn2cc(Cl)c(=NO)c(O)c21
| false
|
CCC1C(C)CC2CC(C)C2C1C
|
N=c1ccn2c(c1)CC2
| 201.613
| 45.3847
| 0.1504
| 5
| 3
| 21
| 83.77
|
CNC(CC1(CC1)NC(N)=S)C#N
|
CNC(C#N)CC1(NC(N)=S)CC1
| false
|
CCC(CC)CC1(CC(C)C)CC1
|
C1CC1
| 198.295
| 54.9638
| -0.14612
| 3
| 3
| 27
| 73.87
|
NC(=S)N1CCC(CN1C=O)C=C
|
C=CC1CCN(C(N)=S)N(C=O)C1
| false
|
CCC1CCC(C(C)C)C(CC)C1
|
C1CCNNC1
| 199.279
| 54.5654
| 0.1113
| 2
| 1
| 26
| 49.57
|
CC(=O)CC(C=C)C1=CC(N)=CS1
|
C=CC(CC(C)=O)c1cc(N)cs1
| false
|
CCC(CC(C)C)C1CCC(C)C1
|
c1ccsc1
| 195.287
| 56.9674
| 2.579
| 3
| 1
| 26
| 43.09
|
C(C1CO1)C1(CC1)N=C1NSN=N1
|
C1OC1CC1(N=c2nns[nH]2)CC1
| false
|
C1CCC(CC2(CC3CC3)CC2)C1
|
C1OC1CC1(N=c2nns[nH]2)CC1
| 198.251
| 46.1447
| 0.0884
| 5
| 1
| 23
| 66.46
|
C#CC12CNC1COC1=C2SC=N1
|
C#CC12CNC1COc1ncsc12
| false
|
CCC12CCC1CCC1CCCC12
|
c1nc2c(s1)C1CNC1CO2
| 192.243
| 49.9107
| 0.3783
| 4
| 1
| 21
| 34.15
|
COC=CC#CCC1=COC(=O)S1
|
COC=CC#CCc1coc(=O)s1
| false
|
CCCCCCCC1CCC(C)C1
|
O=c1occs1
| 196.227
| 50.484
| 1.4073
| 4
| 0
| 21
| 39.44
|
NCCC1=CN=C2C=NS(=O)(=O)N12
|
NCCc1cnc2n1S(=O)(=O)N=C2
| false
|
CCCC1CCC2CCC(C)(C)C12
|
O=S1(=O)N=Cc2nccn21
| 200.223
| 46.8972
| -1.0903
| 5
| 1
| 21
| 90.34
|
NC1CN(OCC1CO)S(N)(=O)=O
|
NC1CN(S(N)(=O)=O)OCC1CO
| false
|
CCC1CCC(C(C)(C)C)CC1C
|
C1CCONC1
| 211.243
| 44.3164
| -2.6271
| 5
| 3
| 26
| 118.88
|
OC1C2CC3C=CCC23OS1(=O)=O
|
O=S1(=O)OC23CC=CC2CC3C1O
| false
|
CC1C2CC3CCCC32CC1(C)C
|
O=S1(=O)CC2CC3C=CCC32O1
| 202.231
| 44.0966
| -0.0004
| 4
| 1
| 23
| 63.6
|
CC1C2C=NN(C12)C(=S)N(C)C=C
|
C=CN(C)C(=S)N1N=CC2C(C)C21
| false
|
CCC(C)C(C)C1CCC2C(C)C12
|
C1=NNC2CC12
| 195.291
| 57.331
| 1.2825
| 2
| 0
| 26
| 18.84
|
CC(CN)CN1N=C(SC1=N)C#C
|
C#Cc1nn(CC(C)CN)c(=N)s1
| false
|
CCC(C)CC1CC(CC)CC1C
|
N=c1[nH]ncs1
| 196.279
| 52.1121
| 0.00017
| 5
| 2
| 25
| 67.69
|
CC1=NCC2=C(N=CS2)N1C1CC1
|
CC1=NCc2scnc2N1C1CC1
| false
|
CC1CCC2CCCC2C1C1CC1
|
C1=NCc2scnc2N1C1CC1
| 193.275
| 54.428
| 2.0439
| 4
| 0
| 24
| 28.49
|
OC(=O)CC=CN1C=CC(Cl)=C1O
|
O=C(O)CC=Cn1ccc(Cl)c1O
| false
|
CC(C)CCCC1CCC(C)C1C
|
c1cc[nH]c1
| 201.609
| 48.6896
| 1.7925
| 3
| 2
| 21
| 62.46
|
CCC1(NC(=S)NOC1C=O)C#C
|
C#CC1(CC)NC(=S)NOC1C=O
| false
|
CCC1CCC(C)CC1(CC)CC
|
S=C1NCCON1
| 198.247
| 51.6614
| -0.2548
| 3
| 2
| 23
| 50.36
|
C(CC1=NOC2CC12)C1=CSN=C1
|
c1nscc1CCC1=NOC2CC12
| false
|
C1CCC(CCC2CCC3CC23)C1
|
c1nscc1CCC1=NOC2CC12
| 194.259
| 50.85
| 1.8504
| 4
| 0
| 23
| 34.48
|
NC1=NSN=C1NC(CC=C)C=O
|
C=CCC(C=O)Nc1nsnc1N
| false
|
CCCC(CC)CC1CCCC1C
|
c1cnsn1
| 198.251
| 52.6101
| 0.6758
| 6
| 2
| 23
| 80.9
|
CC(N)CON=C1CNC(=S)N1C
|
CC(N)CON=C1CNC(=S)N1C
| true
|
CC(C)CCCC1CCC(C)C1C
|
N=C1CNC(=S)N1
| 202.283
| 55.4001
| -0.5164
| 4
| 2
| 27
| 62.88
|
CC1NN(CC1=C)C(=S)NC(C)=C
|
C=C(C)NC(=S)N1CC(=C)C(C)N1
| false
|
CC(C)CC(C)C1CC(C)C(C)C1
|
C=C1CNNC1
| 197.307
| 58.9914
| 1.1594
| 2
| 2
| 28
| 27.3
|
CC(=N)N1OC2=CSC(C)=C2C1=C
|
C=C1c2c(csc2C)ON1C(C)=N
| false
|
CC(C)C1CC2CCC(C)C2C1C
|
C=C1NOc2cscc21
| 194.259
| 53.9577
| 2.63379
| 3
| 1
| 23
| 36.32
|
CNS(=O)(=O)N(N1CC1)C(=C)C=O
|
C=C(C=O)N(N1CC1)S(=O)(=O)NC
| false
|
CCC(C)C(C1CC1)C(C)(C)CC
|
C1CN1
| 205.239
| 46.5955
| -1.3042
| 4
| 1
| 24
| 69.49
|
ON1CC2COC=C2CNS1(=O)=O
|
O=S1(=O)NCC2=COCC2CN1O
| false
|
CC1CC2CCCC2CCC1(C)C
|
O=S1(=O)NCC2=COCC2CN1
| 206.223
| 42.94
| -0.9441
| 4
| 2
| 23
| 78.87
|
NC1CN(C1)S(=O)(=O)C#CC=NO
|
NC1CN(S(=O)(=O)C#CC=NO)C1
| false
|
CCCCCC(C)(C)C1CC(C)C1
|
C1CNC1
| 203.223
| 46.5227
| -1.62
| 5
| 2
| 22
| 95.99
|
CC(OC(N)=N)C#CC1=CC=NS1
|
CC(C#Cc1ccns1)OC(=N)N
| false
|
CC(C)CC(C)CCC1CCCC1
|
c1cnsc1
| 195.247
| 51.4531
| 0.79317
| 4
| 2
| 22
| 71.99
|
C=CC1(NC(=N)C2=C1N=NS2)C=C
|
C=CC1(C=C)NC(=N)c2snnc21
| false
|
CCC1(CC)CC(C)C2CCCC21
|
N=C1NCc2nnsc21
| 192.247
| 51.9454
| 1.03397
| 4
| 2
| 21
| 61.66
|
C=C(OC=O)C1=CN2C=NSC2=N1
|
C=C(OC=O)c1cn2cnsc2n1
| false
|
CCCC(C)C1CC2CCCC2C1
|
c1cn2cnsc2n1
| 195.203
| 47.047
| 0.9345
| 6
| 0
| 18
| 56.49
|
O=S1(=O)CCCCON=CC=CC1
|
O=S1(=O)CC=CC=NOCCCC1
| false
|
CC1(C)CCCCCCCCCC1
|
O=S1(=O)CC=CC=NOCCCC1
| 203.263
| 51.4718
| 0.7536
| 4
| 0
| 26
| 55.73
|
ONS(=O)(=O)CC#CC1CN1C=O
|
O=CN1CC1C#CCS(=O)(=O)NO
| false
|
CCC1CC1CCCC(C)(C)CC
|
C1CN1
| 204.207
| 43.043
| -1.861
| 4
| 2
| 21
| 86.48
|
CNC(=S)NN(C)C1=C(C)C=CO1
|
CNC(=S)NN(C)c1occc1C
| false
|
CCC(C)CC(C)C1CCCC1C
|
c1ccoc1
| 199.279
| 56.6414
| 1.03312
| 3
| 2
| 26
| 40.44
|
CC=C(C#N)C1CC1ONC(N)=S
|
CC=C(C#N)C1CC1ONC(N)=S
| true
|
CCC(CC)C1CC1CCC(C)C
|
C1CC1
| 197.263
| 52.2711
| 0.60958
| 3
| 2
| 24
| 71.07
|
CCS(=O)(=O)C(=O)C1NC1C(C)=C
|
C=C(C)C1NC1C(=O)S(=O)(=O)CC
| false
|
CCC(C)(C)C(C)C1CC1C(C)C
|
C1CN1
| 203.263
| 49.9935
| -0.1358
| 4
| 1
| 26
| 73.15
|
CC(=O)CC1=C2SC=CC2=NN1O
|
CC(=O)Cc1c2sccc2nn1O
| false
|
CC(C)CC1C(C)CC2CCCC21
|
c1cc2n[nH]cc2s1
| 196.231
| 49.1795
| 1.4666
| 5
| 1
| 21
| 55.12
|
COC1=NC2=C(S1)SC(C=C)=C2N
|
C=Cc1sc2sc(OC)nc2c1N
| false
|
CCC1CC2CC(CC)C(C)C2C1
|
c1cc2ncsc2s1
| 212.299
| 58.5524
| 2.5916
| 5
| 1
| 21
| 48.14
|
COS(=O)(=O)C12N=CNC1C2C#C
|
C#CC1C2NC=NC12S(=O)(=O)OC
| false
|
CCC1C2CCCC12C(C)(C)CC
|
C1=NC2CC2N1
| 200.219
| 46.3985
| -1.078
| 5
| 1
| 21
| 67.76
|
CCNC(C)(CO)S(=O)(=O)OC=C
|
C=COS(=O)(=O)C(C)(CO)NCC
| false
|
CCCC(C)(C)C(C)(CC)CCC
| 209.267
| 49.3693
| -0.2057
| 5
| 2
| 28
| 75.63
|
|
CC1CC=CCN(C)C2=NSC=C12
|
CC1CC=CCN(C)c2nscc21
| false
|
CC1CCCCC(C)C2CCCC12
|
C1=CCNc2nscc2CC1
| 194.303
| 57.556
| 2.6427
| 3
| 0
| 27
| 16.13
|
NN1C(=O)SC=C1CC=CCC#C
|
C#CCC=CCc1csc(=O)n1N
| false
|
CCCCCCC1CCC(C)C1C
|
O=c1[nH]ccs1
| 194.259
| 55.0234
| 0.7456
| 4
| 1
| 23
| 48.02
|
COCC1=C2C=CSN2C(=N)N1N
|
COCc1c2ccsn2c(=N)n1N
| false
|
CCCC1C(C)C(C)C2CCCC12
|
N=c1[nH]cc2ccsn12
| 198.251
| 49.9821
| 0.14197
| 6
| 2
| 23
| 68.44
|
NC1=C2C(=CS1)C=C(O)N=C2CO
|
Nc1scc2cc(O)nc(CO)c12
| false
|
CCC1CC(C)CC2CCC(C)C12
|
c1cc2cscc2cn1
| 196.231
| 51.62
| 1.0764
| 5
| 3
| 21
| 79.37
|
CC1=CC(=N)N(S1)C(=C)C(O)CO
|
C=C(C(O)CO)n1sc(C)cc1=N
| false
|
CCC(C)C(C)C1CC(C)CC1C
|
N=c1ccs[nH]1
| 200.263
| 51.3233
| 0.16139
| 5
| 3
| 25
| 69.24
|
CC12C3NC3C(O)C1(C)N2C(N)=S
|
CC12C(O)C3NC3C1(C)N2C(N)=S
| false
|
CC(C)C1C2(C)C(C)C3CC3C12C
|
C1C2NC2C2NC12
| 199.279
| 52.1529
| -1.2221
| 3
| 3
| 26
| 71.2
|
OCC1C=CCN1C1=C(O)N=NS1
|
OCC1C=CCN1c1snnc1O
| false
|
CCC1CCCC1C1CCCC1C
|
C1=CCN(c2cnns2)C1
| 199.235
| 48.9336
| -0.0192
| 6
| 2
| 22
| 69.48
|
CN(C)S(=O)(=O)C1(C)OC=NN=C1
|
CN(C)S(=O)(=O)C1(C)C=NN=CO1
| false
|
CC(C)C(C)(C)C1(C)CCCCC1
|
C1=NN=COC1
| 205.239
| 49.0808
| -0.3617
| 5
| 0
| 24
| 71.33
|
CCCN1NC(=S)NC2=C1N=CS2
|
CCCN1NC(=S)Nc2scnc21
| false
|
CCCC1CC(C)CC2CCCC12
|
S=C1NNc2ncsc2N1
| 214.319
| 59.1074
| 1.5745
| 4
| 2
| 23
| 40.19
|
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