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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=COC(=C)CN1N=CSC1=N
|
C=C(Cn1ncsc1=N)OC=CC
| false
|
CCCCC(C)CC1CCCC1C
|
N=c1[nH]ncs1
| 197.263
| 50.9977
| 1.48797
| 5
| 1
| 24
| 50.9
|
N=CN1SC(=O)C2=C1C(=O)C1CC21
|
N=Cn1sc(=O)c2c1C(=O)C1CC21
| false
|
CCC1CC(C)C2C3CC3C(C)C12
|
O=C1c2[nH]sc(=O)c2C2CC12
| 194.215
| 47.9392
| 0.66477
| 5
| 1
| 19
| 62.92
|
CC12C3NCC1(O)S(=O)(=O)C(=C)C23
|
C=C1C2C3NCC(O)(C32C)S1(=O)=O
| false
|
CC1C2C3CCC(C)(C1(C)C)C32C
|
C=C1C2C3NCC(C32)S1(=O)=O
| 201.247
| 46.3973
| -0.775
| 4
| 2
| 24
| 66.4
|
CNC1CC1OCC1=C(O)C=NS1
|
CNC1CC1OCc1sncc1O
| false
|
CCC1CC1CCC1CCCC1C
|
c1cc(COC2CC2)sn1
| 200.263
| 49.8205
| 0.7256
| 5
| 2
| 25
| 54.38
|
CC1C2(O)C(CN3CC23C)S1(=O)=O
|
CC1C2(O)C(CN3CC32C)S1(=O)=O
| false
|
CC1C(C)(C)C2CC3CC3(C)C12C
|
O=S1(=O)CC2C3CN3CC21
| 203.263
| 47.0976
| -1.0091
| 4
| 1
| 26
| 57.38
|
CC1=C(N)C2=C(S1)C1(C)CC2(O)C1
|
Cc1sc2c(c1N)C1(O)CC2(C)C1
| false
|
CC1CC2C(C1C)C1(C)CC2(C)C1
|
c1cc2c(s1)C1CC2C1
| 195.287
| 53.9512
| 1.89142
| 3
| 2
| 26
| 46.25
|
CC1OC2(C#N)C(NS2(=O)=O)C=C1
|
CC1C=CC2NS(=O)(=O)C2(C#N)O1
| false
|
CCC12CC(C)CCC1CC2(C)C
|
O=S1(=O)NC2C=CCOC21
| 200.219
| 43.8745
| -0.51722
| 4
| 1
| 21
| 79.19
|
NS(=O)(=O)C1NCC1N(C=O)C=O
|
NS(=O)(=O)C1NCC1N(C=O)C=O
| true
|
CCC(CC)C1CCC1C(C)(C)C
|
C1CNC1
| 207.211
| 42.6529
| -2.8124
| 5
| 2
| 22
| 109.57
|
CC=C(C1C(O)CC1O)S(O)(=O)=O
|
CC=C(C1C(O)CC1O)S(=O)(=O)O
| false
|
CCC(C1C(C)CC1C)C(C)(C)C
|
C1CCC1
| 208.235
| 45.4262
| -0.4803
| 4
| 3
| 25
| 94.83
|
N#CC1CNCC(N1)C1=NSC=N1
|
N#CC1CNCC(c2ncsn2)N1
| false
|
CCC1CCCC(C2CCCC2)C1
|
c1nc(C2CNCCN2)ns1
| 195.251
| 48.0564
| -0.33582
| 6
| 2
| 22
| 73.63
|
CNS(=O)(=O)C(=C)C=CN(N)C=O
|
C=C(C=CN(N)C=O)S(=O)(=O)NC
| false
|
CCC(C)CCC(C)C(C)(C)CC
| 205.239
| 48.3499
| -1.1049
| 4
| 2
| 24
| 92.5
|
|
CC1N2SC(=O)C=C2C2CC2C1=O
|
CC1C(=O)C2CC2c2cc(=O)sn21
| false
|
CC1CC2C(C)C(C)C3CC3C2C1
|
O=C1Cn2sc(=O)cc2C2CC12
| 195.243
| 49.145
| 1.157
| 4
| 0
| 22
| 39.07
|
CC1=CC2=NC(=O)SN2C=NNC1
|
CC1=Cc2nc(=O)sn2C=NNC1
| false
|
CC1CCCCC2CC(C)CC2C1
|
O=c1nc2n(s1)C=NNCC=C2
| 196.235
| 51.9177
| 0.1027
| 6
| 1
| 21
| 59.28
|
OC1=C2CC=CCC=CC(N1)=C2Cl
|
Oc1[nH]c2c(Cl)c1CC=CCC=C2
| false
|
CC1CC2CCCCCCC1C2C
|
C1=CCc2c[nH]c(c2)C=CC1
| 195.649
| 53.9625
| 2.8893
| 1
| 2
| 23
| 36.02
|
CC(=O)C1C2CN1CS(=O)(=O)N2O
|
CC(=O)C1C2CN1CS(=O)(=O)N2O
| true
|
CC(C)C1C2CC1C(C)C(C)(C)C2
|
O=S1(=O)CN2CC(C2)N1
| 206.223
| 42.3753
| -1.3797
| 5
| 1
| 23
| 77.92
|
CC1=NNC2CS(=O)(=O)C2C=NO1
|
CC1=NNC2CS(=O)(=O)C2C=NO1
| true
|
CC1CCCC2C(CC1)CC2(C)C
|
O=S1(=O)CC2NN=CON=CC21
| 203.223
| 47.1845
| -0.909
| 6
| 1
| 22
| 80.12
|
CC12OCC(C1NC1CC1)S2(=O)=O
|
CC12OCC(C1NC1CC1)S2(=O)=O
| true
|
CC1(C)C2CCC1(C)C2CC1CC1
|
O=S1(=O)C2COC1C2NC1CC1
| 203.263
| 47.0105
| -0.3496
| 4
| 1
| 26
| 55.4
|
NC(=O)C(N)(C=C)C1=CSC=C1Cl
|
C=CC(N)(C(N)=O)c1cscc1Cl
| false
|
CCC(C)(C(C)C)C1CCCC1C
|
c1ccsc1
| 216.693
| 54.5858
| 1.2268
| 3
| 2
| 22
| 69.11
|
CC1=CN(N=C1)C1=C(C)C(C)=NS1
|
Cc1cnn(-c2snc(C)c2C)c1
| false
|
CC1CCC(C2CCC(C)C2C)C1
|
c1cnn(-c2ccns2)c1
| 193.275
| 53.447
| 2.25406
| 4
| 0
| 24
| 30.71
|
CN1SN=C(C(CO)C2CO2)C1=N
|
Cn1snc(C(CO)C2CO2)c1=N
| false
|
CCC(C1CC1)C1CCC(C)C1C
|
N=c1[nH]snc1CC1CO1
| 201.251
| 46.5065
| -0.56423
| 6
| 2
| 24
| 74.43
|
CC1=C2N=C(N)CC2COS1(=O)=O
|
CC1=C2N=C(N)CC2COS1(=O)=O
| true
|
CC1CC2CCC(C)(C)C(C)C2C1
|
O=S1(=O)C=C2N=CCC2CO1
| 202.235
| 47.3012
| -0.045
| 5
| 1
| 23
| 81.75
|
CN1C(=S)NC=COC(=C)S1(=O)=O
|
C=C1OC=CNC(=S)N(C)S1(=O)=O
| false
|
CC1CCCCC(C)C(C)(C)C1C
|
C=C1OC=CNC(=S)NS1(=O)=O
| 220.275
| 51.7815
| 0.0951
| 4
| 1
| 21
| 58.64
|
NC(=N)C1=C(CC2=NSN=C12)C=O
|
N=C(N)C1=C(C=O)Cc2nsnc21
| false
|
CCC1CC2CCCC2C1C(C)C
|
C1=Cc2nsnc2C1
| 194.219
| 48.5111
| -0.01733
| 5
| 2
| 19
| 92.72
|
CC1=C(N)C2=C(S1)C=C(CO)N2N
|
Cc1sc2cc(CO)n(N)c2c1N
| false
|
CCC1CC2CC(C)C(C)C2C1C
|
c1cc2sccc2[nH]1
| 197.263
| 55.0376
| 0.79952
| 5
| 3
| 24
| 77.2
|
CNC1=C2C(=CN1)N=C(C)S2(=O)=O
|
CNc1[nH]cc2c1S(=O)(=O)C(C)=N2
| false
|
CCC1CCC2CC(C)C(C)(C)C12
|
O=S1(=O)C=Nc2c[nH]cc21
| 199.235
| 50.2942
| 0.8936
| 4
| 2
| 22
| 74.32
|
CNC1=NC(C=O)C2=C(N1)SC=C2
|
CNC1=NC(C=O)c2ccsc2N1
| false
|
CCC1CC(CC)C2CCCC2C1
|
C1=NCc2ccsc2N1
| 195.247
| 53.2414
| 0.989
| 5
| 2
| 22
| 53.49
|
CC(=N)N1CS(=O)(=O)NCC1C#C
|
C#CC1CNS(=O)(=O)CN1C(C)=N
| false
|
CCC1CCC(C)(C)CC1C(C)C
|
O=S1(=O)CNCCN1
| 201.251
| 49.6502
| -0.82213
| 3
| 2
| 24
| 73.26
|
CC1CC1C1CCN=C(N)S1(=O)=O
|
CC1CC1C1CCN=C(N)S1(=O)=O
| true
|
CC1CC1C1CCCC(C)C1(C)C
|
O=S1(=O)C=NCCC1C1CC1
| 202.279
| 51.0852
| 0.1442
| 4
| 1
| 27
| 72.52
|
CC1=C(SN=C1NN)C1CCCC1
|
Cc1c(NN)nsc1C1CCCC1
| false
|
CCC1CCC(C2CCCC2)C1C
|
c1cc(C2CCCC2)sn1
| 197.307
| 55.8701
| 2.39472
| 4
| 2
| 28
| 50.94
|
NCC1C(N)C(=C)C=C1S(N)(=O)=O
|
C=C1C=C(S(N)(=O)=O)C(CN)C1N
| false
|
CCC1C(C)C(C)CC1C(C)(C)C
|
C=C1C=CCC1
| 203.267
| 50.85
| -1.3692
| 4
| 3
| 26
| 112.2
|
CC1CC=COS(=O)(=O)CN=C1N
|
CC1CC=COS(=O)(=O)CN=C1N
| true
|
CC1CCCCC(C)(C)CCC1C
|
O=S1(=O)CN=CCCC=CO1
| 204.251
| 49.4152
| 0.201
| 5
| 1
| 25
| 81.75
|
NC(=N)S(=O)(=O)C1C2CNCC1N2
|
N=C(N)S(=O)(=O)C1C2CNCC1N2
| false
|
CC(C)C(C)(C)C1C2CCCC1C2
|
C1NCC2CC1N2
| 204.255
| 48.2033
| -2.39313
| 5
| 4
| 25
| 108.07
|
CCC1CS(=O)(=O)C2(O1)C(C)C2C
|
CCC1CS(=O)(=O)C2(O1)C(C)C2C
| true
|
CCC1CC(C)(C)C2(C1)C(C)C2C
|
O=S1(=O)CCOC12CC2
| 204.291
| 50.0098
| 1.1921
| 3
| 0
| 29
| 43.37
|
CON(C)C(=S)NCCNC(C)C
|
CON(C)C(=S)NCCNC(C)C
| true
|
CCC(C)C(C)CCCCC(C)C
| 205.327
| 58.5114
| 0.3521
| 3
| 2
| 32
| 36.53
|
|
CC1(C)C2C=CC(=C)S(=O)(=O)C12C
|
C=C1C=CC2C(C)(C)C2(C)S1(=O)=O
| false
|
CC1CCC2C(C)(C)C2(C)C1(C)C
|
C=C1C=CC2CC2S1(=O)=O
| 198.287
| 52.8758
| 1.8994
| 2
| 0
| 27
| 34.14
|
OC1=C2C3NC3CC3CC3C2=NS1
|
Oc1snc2c1C1NC1CC1CC21
| false
|
CC1CCC2C3CC3CC3CC3C12
|
c1snc2c1C1NC1CC1CC21
| 194.259
| 48.9085
| 1.3688
| 4
| 2
| 23
| 55.06
|
NC1C2CNC(=N)C12C1=CSC=C1
|
N=C1NCC2C(N)C12c1ccsc1
| false
|
CC1CCC2C(C)C12C1CCCC1
|
N=C1NCC2CC12c1ccsc1
| 193.275
| 53.1918
| 0.52347
| 3
| 3
| 24
| 61.9
|
CC1CCC1C12CC1S(=O)(=O)CN2
|
CC1CCC1C12CC1S(=O)(=O)CN2
| true
|
CC1CCC1C12CCC(C)(C)C1C2
|
O=S1(=O)CNC2(C3CCC3)CC21
| 201.291
| 49.9465
| 0.5191
| 3
| 1
| 28
| 46.17
|
C1NC2=NC1C1=NC(=CS1)C=CN2
|
C1=Cc2csc(n2)C2CNC(=N2)N1
| false
|
C1CC2CCC(C2)C2CCC(C1)C2
|
C1=Cc2csc(n2)C2CNC(=N2)N1
| 192.247
| 52.4624
| 0.7173
| 5
| 2
| 21
| 49.31
|
CC1CCC(O)C(=C)C2=C1SC=C2
|
C=C1c2ccsc2C(C)CCC1O
| false
|
CC1CCC(C)C2CCCC2C1C
|
C=C1CCCCc2sccc21
| 194.299
| 57.0088
| 3.0195
| 2
| 1
| 27
| 20.23
|
CC1=CC(COS1(=O)=O)C=CCN
|
CC1=CC(C=CCN)COS1(=O)=O
| false
|
CCCCC1CCC(C)(C)C(C)C1
|
O=S1(=O)C=CCCO1
| 203.263
| 50.3132
| 0.3813
| 4
| 1
| 26
| 69.39
|
O=S(=O)(C1CO1)C(C#C)(C#C)C#N
|
C#CC(C#C)(C#N)S(=O)(=O)C1CO1
| false
|
CCC(CC)(CC)C(C)(C)C1CC1
|
C1CO1
| 195.199
| 44.6698
| -0.71372
| 4
| 0
| 18
| 70.46
|
CC(C)OC1=NC(C(N)=N)=C(N)S1
|
CC(C)Oc1nc(C(=N)N)c(N)s1
| false
|
CC(C)CC1CC(C)C(C(C)C)C1
|
c1cscn1
| 200.267
| 53.3065
| 0.79657
| 5
| 3
| 25
| 98.01
|
C=C1OCCS(=O)(=O)C2CON=C12
|
C=C1OCCS(=O)(=O)C2CON=C12
| true
|
CC1CCCC(C)(C)C2CCCC12
|
C=C1OCCS(=O)(=O)C2CON=C12
| 203.219
| 46.0538
| -0.3001
| 5
| 0
| 22
| 64.96
|
CC1(O)CC=CCOC2=CC=C1S2
|
CC1(O)CC=CCOc2ccc1s2
| false
|
CC1(C)CCCCCC2CCC1C2
|
C1=CCOc2ccc(s2)CC1
| 196.271
| 53.1418
| 2.2943
| 3
| 1
| 25
| 29.46
|
NC1=CC=C(S1)C1C2CNC1C=C2
|
Nc1ccc(C2C3C=CC2NC3)s1
| false
|
CC1CCC(C2C3CCC2CC3)C1
|
C1=CC2NCC1C2c1cccs1
| 192.287
| 55.8931
| 1.5717
| 3
| 2
| 25
| 38.05
|
CC=C1CNS(=O)(=O)ON=CN1O
|
CC=C1CNS(=O)(=O)ON=CN1O
| true
|
CCC1CCC(C)(C)CCCC1C
|
C=C1CNS(=O)(=O)ON=CN1
| 207.211
| 43.882
| -0.6107
| 6
| 2
| 22
| 91.23
|
COC1=NSN2C=CCCON=C12
|
COC1=NSN2C=CCCON=C12
| true
|
CCC1CCC2CCCCCCC12
|
C1=CN2SN=CC2=NOCC1
| 199.235
| 51.018
| 1.1576
| 6
| 0
| 22
| 46.42
|
CC(N1C=NSC1=N)C1(C)CC1C
|
CC1CC1(C)C(C)n1cnsc1=N
| false
|
CC1CCCC1C(C)C1(C)CC1C
|
N=c1sncn1CC1CC1
| 197.307
| 52.5577
| 2.03117
| 4
| 1
| 28
| 41.67
|
CNC(=CS(=O)(=O)NC(N)=S)C#C
|
C#CC(=CS(=O)(=O)NC(N)=S)NC
| false
|
CCC(CC)CC(C)(C)CC(C)C
| 219.291
| 54.8166
| -1.1566
| 4
| 3
| 22
| 84.22
|
|
CN1C=C(Cl)C(=N)C(O)=C(O)C1=O
|
Cn1cc(Cl)c(=N)c(O)c(O)c1=O
| false
|
CC1CC(C)C(C)C(C)C(C)C1C
|
N=c1cc[nH]c(=O)cc1
| 202.597
| 45.8773
| -0.07063
| 5
| 3
| 20
| 86.31
|
ON=CCNN1C=NC2=CSC=C12
|
ON=CCNn1cnc2cscc21
| false
|
CCCCCC1CCC2CCCC12
|
c1nc2cscc2[nH]1
| 196.235
| 52.1162
| 1.1013
| 6
| 2
| 21
| 62.44
|
NC1=CS(=O)(=O)C2=CNCCC2=C1
|
NC1=CS(=O)(=O)C2=CNCCC2=C1
| true
|
CC1CC2CCCCC2C(C)(C)C1
|
O=S1(=O)C=CC=C2CCNC=C21
| 198.247
| 49.9759
| -0.024
| 4
| 2
| 23
| 72.19
|
CC1=CN2C(CCS2(=O)=O)CC1O
|
CC1=CN2C(CCS2(=O)=O)CC1O
| true
|
CC1CC2CCC(C)(C)C2CC1C
|
O=S1(=O)CCC2CCC=CN21
| 203.263
| 48.4116
| 0.0589
| 3
| 1
| 26
| 57.61
|
ONC(=S)N(CC=CC=C)NC=O
|
C=CC=CCN(NC=O)C(=S)NO
| false
|
CCCCCC(CCC)C(C)CC
| 201.251
| 52.7629
| -0.0447
| 3
| 3
| 24
| 64.6
|
|
CC(O)CN1CCC2=CSN=C2N1
|
CC(O)CN1CCc2csnc2N1
| false
|
CC(C)CC1CCC2CCCC2C1
|
c1snc2c1CCNN2
| 199.279
| 52.6945
| 0.7089
| 5
| 2
| 26
| 48.39
|
NN=CCC(CO)OC1=NC=CS1
|
NN=CCC(CO)Oc1nccs1
| false
|
CCCCC(CC)CC1CCCC1
|
c1cscn1
| 201.251
| 50.9122
| 0.2174
| 6
| 2
| 24
| 80.73
|
OC1=CC2=NNCC(=CC#C)N2S1
|
C#CC=C1CNN=C2C=C(O)SN12
| false
|
CCCC1CCCC2CC(C)CC12
|
C=C1CNN=C2C=CSN12
| 193.231
| 52.4955
| 0.7834
| 5
| 2
| 20
| 47.86
|
NCC(=O)N1C2CC(C2)NNC1=S
|
NCC(=O)N1C(=S)NNC2CC1C2
| false
|
CCC(C)C1C(C)CCC2CC1C2
|
S=C1NNC2CC(C2)N1
| 200.267
| 51.5798
| -1.3026
| 4
| 3
| 25
| 70.39
|
CC1=CC(COC=CC=NO)=NS1
|
Cc1cc(COC=CC=NO)ns1
| false
|
CCCCCCCC1CCC(C)C1
|
c1cnsc1
| 198.247
| 51.0585
| 1.94182
| 5
| 1
| 23
| 54.71
|
NC1CN(CCNCC1=C)C(N)=S
|
C=C1CNCCN(C(N)=S)CC1N
| false
|
CC(C)C1CCCCC(C)C(C)C1
|
C=C1CCNCCNC1
| 200.311
| 58.3435
| -0.9813
| 3
| 3
| 29
| 67.31
|
O=CC1CCC23C=CS(=O)(=O)C2C13
|
O=CC1CCC23C=CS(=O)(=O)C2C13
| true
|
CCC1CCC23CCC(C)(C)C2C13
|
O=S1(=O)C=CC23CCCC2C31
| 198.243
| 46.5588
| 0.5222
| 3
| 0
| 23
| 51.21
|
NCC1=COC2CC1C1=C2N=CS1
|
NCC1=COC2CC1c1scnc12
| false
|
CCC1CCC2CC1C1CCCC21
|
C1=CC2CC(O1)c1ncsc12
| 194.259
| 50.4354
| 1.5443
| 4
| 1
| 23
| 48.14
|
CC1(C)CN(N)C(=S)NC11COC1
|
CC1(C)CN(N)C(=S)NC12COC2
| false
|
CC1CC(C)(C)C2(CCC2)CC1C
|
S=C1NCCC2(COC2)N1
| 201.295
| 53.9581
| -0.1546
| 3
| 2
| 28
| 50.52
|
CNC(=CS(=O)(=O)N(C)C)N1CC1
|
CNC(=CS(=O)(=O)N(C)C)N1CC1
| true
|
CCC(CC(C)(C)C(C)C)C1CC1
|
C1CN1
| 205.283
| 51.3225
| -0.7883
| 4
| 1
| 28
| 52.42
|
CC1=C2CNC(=O)CNC2=C(N)S1
|
Cc1sc(N)c2c1CNC(=O)CN2
| false
|
CC1CCC2C(C)CC(C)C2CC1
|
O=C1CNc2cscc2CN1
| 197.263
| 53.8048
| 0.68042
| 4
| 3
| 24
| 67.15
|
C1CC11C=COC1OC1=CN=NS1
|
C1=CC2(CC2)C(Oc2cnns2)O1
| false
|
C1CCC(CC2CCCC23CC3)C1
|
C1=CC2(CC2)C(Oc2cnns2)O1
| 196.231
| 46.217
| 1.5671
| 5
| 0
| 21
| 44.24
|
CNC1C2(C=O)C(O)C2CS1(=O)=O
|
CNC1C2(C=O)C(O)C2CS1(=O)=O
| true
|
CCC1C(C)(C)CC2C(C)C21CC
|
O=S1(=O)CC2CC2C1
| 205.235
| 44.6283
| -1.8637
| 5
| 2
| 24
| 83.47
|
OC1CC1C1C(O)=CC2=C1SN=C2
|
OC1=Cc2cnsc2C1C1CC1O
| false
|
CC1CC1C1C(C)CC2CCCC21
|
C1=CC(C2CC2)c2sncc21
| 195.243
| 49.5746
| 1.52
| 4
| 2
| 22
| 53.35
|
CC1(CCC1N)C1CCOS1(=O)=O
|
CC1(C2CCOS2(=O)=O)CCC1N
| false
|
CC1CCC1(C)C1CCCC1(C)C
|
O=S1(=O)OCCC1C1CCC1
| 205.279
| 48.5932
| 0.2325
| 4
| 1
| 28
| 69.39
|
CC1COC(=C1)C1=C(Cl)C=CN1N
|
CC1C=C(c2c(Cl)ccn2N)OC1
| false
|
CC1CCC(C2C(C)CCC2C)C1
|
C1=C(c2ccc[nH]2)OCC1
| 198.653
| 52.6854
| 1.8625
| 3
| 1
| 24
| 40.18
|
NC1=C(SC(CCOC=C)=C1)C#N
|
C=COCCc1cc(N)c(C#N)s1
| false
|
CCCCCC1CC(C)C(CC)C1
|
c1ccsc1
| 194.259
| 53.2994
| 1.90458
| 4
| 1
| 23
| 59.04
|
C1N=C2CNC3=CSC(C=C1N2)=N3
|
C1=C2CN=C(CNc3csc1n3)N2
| false
|
C1CC2CCC(C2)CC2CCC1C2
|
C1=C2CN=C(CNc3csc1n3)N2
| 192.247
| 54.0184
| 0.9112
| 5
| 2
| 21
| 49.31
|
NS(=O)(=O)CC1CNCC(=C)C1O
|
C=C1CNCC(CS(N)(=O)=O)C1O
| false
|
CC1CCCC(CC(C)(C)C)C1C
|
C=C1CCCNC1
| 206.267
| 49.4807
| -1.5886
| 4
| 3
| 27
| 92.42
|
CC=NOC1CC=C(C1)S(N)(=O)=O
|
CC=NOC1CC=C(S(N)(=O)=O)C1
| false
|
CCCCC1CCC(C(C)(C)C)C1
|
C1=CCCC1
| 204.251
| 49.4632
| 0.3435
| 4
| 1
| 25
| 81.75
|
ONC(=S)NC(=N)C(O)CCC#C
|
C#CCCC(O)C(=N)NC(=S)NO
| false
|
CCCCC(C)C(C)CC(C)CC
| 201.251
| 52.4564
| -0.40873
| 4
| 5
| 24
| 88.37
|
|
COC(C)S(=O)(=O)C1OC1C(C)=C
|
C=C(C)C1OC1S(=O)(=O)C(C)OC
| false
|
CCC(C)C(C)(C)C1CC1C(C)C
|
C1CO1
| 206.263
| 48.8658
| 0.6946
| 4
| 0
| 27
| 55.9
|
C=C1OCOC1=CCC1=NC=CS1
|
C=C1OCOC1=CCc1nccs1
| false
|
CC1CCCC1CCC1CCCC1
|
C=C1OCOC1=CCc1nccs1
| 195.243
| 50.078
| 2.0875
| 4
| 0
| 22
| 31.35
|
NC1=NOCC2CC1(CO)S2(=O)=O
|
NC1=NOCC2CC1(CO)S2(=O)=O
| true
|
CCC12CC(CCCC1C)C2(C)C
|
O=S1(=O)C2C=NOCC1C2
| 206.223
| 44.716
| -1.793
| 6
| 2
| 23
| 101.98
|
CC#CC(C)NC(=S)NCCC=C
|
C=CCCNC(=S)NC(C)C#CC
| false
|
CCCCCC(C)CC(C)CCC
| 196.319
| 61.4624
| 1.4384
| 1
| 2
| 29
| 24.06
|
|
CCN(C=N)C(=S)NC1CN(C)C1
|
CCN(C=N)C(=S)NC1CN(C)C1
| true
|
CCC(CC)C(C)CC1CC(C)C1
|
C1CNC1
| 200.311
| 58.1824
| 0.10387
| 3
| 2
| 29
| 42.36
|
CCCN1C(=S)NC2(CC2C)C1=O
|
CCCN1C(=O)C2(CC2C)NC1=S
| false
|
CCCC1C(C)CC2(CC2C)C1C
|
O=C1NC(=S)NC12CC2
| 198.291
| 54.2497
| 0.8917
| 2
| 1
| 27
| 32.34
|
CC1=CC2NS(=O)(=O)C(O)C2(O)C1
|
CC1=CC2NS(=O)(=O)C(O)C2(O)C1
| true
|
CC1CC2CC(C)(C)C(C)C2(C)C1
|
O=S1(=O)CC2CC=CC2N1
| 205.235
| 45.1741
| -1.3125
| 4
| 3
| 24
| 86.63
|
NC1=NC(C=NO)=C(CCC#C)S1
|
C#CCCc1sc(N)nc1C=NO
| false
|
CCCCC1CC(C)CC1CCC
|
c1cscn1
| 195.247
| 53.0609
| 1.0992
| 5
| 2
| 22
| 71.5
|
C=C1OC=COCC1C1=NC=CS1
|
C=C1OC=COCC1c1nccs1
| false
|
CC1CCCCCC1C1CCCC1
|
C=C1OC=COCC1c1nccs1
| 195.243
| 50.172
| 2.2584
| 4
| 0
| 22
| 31.35
|
NN1C2(CS1(=O)=O)CCC1CC2C1
|
NN1C2(CCC3CC2C3)CS1(=O)=O
| false
|
CC1C(C)(C)CC12CCC1CC2C1
|
O=S1(=O)CC2(CCC3CC2C3)N1
| 202.279
| 47.9922
| 0.0643
| 3
| 1
| 27
| 63.4
|
CC12OC(CCS1(=O)=O)C2(O)C#C
|
C#CC1(O)C2CCS(=O)(=O)C1(C)O2
| false
|
CCC1(C)C2CCC(C)(C)C1(C)C2
|
O=S1(=O)CCC2CC1O2
| 202.231
| 45.4646
| -0.7158
| 4
| 1
| 23
| 63.6
|
CC=C1CCN=CNCCS1(=O)=O
|
CC=C1CCN=CNCCS1(=O)=O
| true
|
CCC1CCCCCCCC1(C)C
|
C=C1CCN=CNCCS1(=O)=O
| 202.279
| 53.5225
| 0.3266
| 4
| 1
| 27
| 58.53
|
CC1=NC(=CS1)C1=NN=CC1=CO
|
Cc1nc(C2=NN=CC2=CO)cs1
| false
|
CCC1CCCC1C1CCC(C)C1
|
C=C1C=NN=C1c1cscn1
| 193.231
| 52.5918
| 1.68192
| 5
| 1
| 20
| 57.84
|
NC12CNS(=O)(=O)C11C3CC3NC21
|
NC12CNS(=O)(=O)C13C1CC1NC23
| false
|
CC1(C)CCC2(C)C3CC4CC4C312
|
O=S1(=O)NCC2C3NC4CC4C231
| 201.251
| 45.3906
| -2.2704
| 4
| 3
| 24
| 84.22
|
CCC1CC(N)C2=C(O1)SC=C2C
|
CCC1CC(N)c2c(C)csc2O1
| false
|
CCC1CC(C)C2C(C)CCC2C1
|
c1cc2c(s1)OCCC2
| 197.303
| 55.3084
| 2.61742
| 3
| 1
| 28
| 35.25
|
CN(N)C(=S)N(N)C(=O)C(C)(C)C
|
CN(N)C(=S)N(N)C(=O)C(C)(C)C
| true
|
CC(C)C(C)C(C)C(C)C(C)(C)C
| 204.299
| 55.0368
| -0.1748
| 4
| 2
| 29
| 75.59
|
|
CCC(C)OC(CC#N)S(O)(=O)=O
|
CCC(C)OC(CC#N)S(=O)(=O)O
| false
|
CCCC(CC(C)CC)C(C)(C)C
| 207.251
| 46.4046
| 0.92908
| 4
| 1
| 26
| 87.39
|
|
CCCC(N)C(CC)C1=NSN=N1
|
CCCC(N)C(CC)c1nnsn1
| false
|
CCCC(C)C(CC)C1CCCC1
|
c1nnsn1
| 200.311
| 53.6194
| 1.5541
| 5
| 1
| 29
| 64.69
|
CCN1CC1C1=NC(CC#C)=NS1
|
C#CCc1nsc(C2CN2CC)n1
| false
|
CCCC1CCC(C2CC2CC)C1
|
c1nsc(C2CN2)n1
| 193.275
| 52.434
| 1.0904
| 4
| 0
| 24
| 28.79
|
CNC(=O)C1NCS(=O)(=O)CC=C1
|
CNC(=O)C1C=CCS(=O)(=O)CN1
| false
|
CCC(C)C1CCCC(C)(C)CC1
|
O=S1(=O)CC=CCNC1
| 204.251
| 48.7842
| -1.3673
| 4
| 2
| 25
| 75.27
|
OCCC=C1CN(O)C(=S)N1N=C
|
C=NN1C(=S)N(O)CC1=CCCO
| false
|
CCCCC1CC(C)C(C)C1CC
|
C=C1CNC(=S)N1
| 201.251
| 52.2643
| 0.16
| 4
| 2
| 24
| 59.3
|
CN1C2=C(SN=C2)C2OC2S1(=O)=O
|
CN1c2cnsc2C2OC2S1(=O)=O
| false
|
CC1C2CCCC2C2CC2C1(C)C
|
O=S1(=O)Nc2cnsc2C2OC21
| 218.259
| 47.0508
| 0.3201
| 5
| 0
| 19
| 62.8
|
CC1(O)C2CNC(CNC(N)=S)C12
|
CC1(O)C2CNC(CNC(N)=S)C21
| false
|
CC(C)CCC1CCC2C1C2(C)C
|
C1NCC2CC12
| 201.295
| 54.1826
| -1.2116
| 3
| 4
| 28
| 70.31
|
CCC1=CC2=C(S1)C(N)=C(CC)S2
|
CCc1cc2sc(CC)c(N)c2s1
| false
|
CCC1CC2CC(CC)C(C)C2C1
|
c1cc2sccc2s1
| 211.355
| 62.8704
| 3.6698
| 3
| 1
| 26
| 26.02
|
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