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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(C1=CNC(O)=C1)C1=NSC=C1
|
NC(c1c[nH]c(O)c1)c1ccsn1
| false
|
CC1CCC(C(C)C2CCCC2)C1
|
c1cc(Cc2ccsn2)c[nH]1
| 195.247
| 50.6019
| 1.2249
| 4
| 3
| 22
| 74.93
|
CC(OCCO)C1=C(N)SC(N)=N1
|
CC(OCCO)c1nc(N)sc1N
| false
|
CCCCC(C)C1CC(C)CC1C
|
c1cscn1
| 203.267
| 52.3916
| 0.3774
| 6
| 3
| 26
| 94.39
|
CC12CC(=NN)S(=O)(=O)NC1CN2
|
CC12CC(=NN)S(=O)(=O)NC1CN2
| true
|
CCC1CC2(C)CCC2CC1(C)C
|
N=C1CC2NCC2NS1(=O)=O
| 204.255
| 48.4906
| -1.6878
| 5
| 3
| 25
| 96.58
|
CCC(O)C=CC1=C(OC)SN=C1
|
CCC(O)C=Cc1cnsc1OC
| false
|
CCC(C)CCC1CCCC1CC
|
c1cnsc1
| 199.275
| 53.9978
| 1.9358
| 4
| 1
| 26
| 42.35
|
O=S1(=O)CC23CC(C4NC24)N2C3C12
|
O=S1(=O)CC23CC(C4NC42)N2C3C21
| false
|
CC1(C)CC23CC(C4CC42)C2C1C23
|
O=S1(=O)CC23CC(C4NC42)N2C3C21
| 198.247
| 44.7515
| -1.4622
| 4
| 1
| 23
| 59.09
|
CC1=CNC=C1C1ONC(=S)NO1
|
Cc1c[nH]cc1C1ONC(=S)NO1
| false
|
CC1CCC(C2CCCC2C)CC1
|
S=C1NOC(c2cc[nH]c2)ON1
| 199.235
| 49.3101
| 0.66262
| 3
| 3
| 22
| 58.31
|
C=C1CC2CC(=C)C=CN2C(=S)N1
|
C=C1C=CN2C(=S)NC(=C)CC2C1
| false
|
CC1CCC2C(C)CC(C)CC2C1
|
C=C1C=CN2C(=S)NC(=C)CC2C1
| 192.287
| 58.0147
| 1.9225
| 1
| 1
| 25
| 15.27
|
NCCOC1=CN=C(S1)C=CC#C
|
C#CC=Cc1ncc(OCCN)s1
| false
|
CCCCC1CCC(CCCC)C1
|
c1cscn1
| 194.259
| 54.5304
| 1.127
| 4
| 1
| 23
| 48.14
|
CC1OC=CC11COS(=O)(=O)CO1
|
CC1OC=CC12COS(=O)(=O)CO2
| false
|
CC1CCCC12CCC(C)(C)CC2
|
O=S1(=O)COC2(C=COC2)CO1
| 206.219
| 43.2418
| -0.0083
| 5
| 0
| 23
| 61.83
|
CNCC1=COC(S1)=NN=COC
|
CNCc1coc(=NN=COC)s1
| false
|
CCCCCC1CCC(CCC)C1
|
N=c1occs1
| 201.251
| 50.4127
| 0.5509
| 6
| 1
| 24
| 59.12
|
CON=CC=C1CNS(=O)(=O)C1C
|
CON=CC=C1CNS(=O)(=O)C1C
| true
|
CCCCCC1CCC(C)(C)C1C
|
C=C1CNS(=O)(=O)C1
| 204.251
| 49.9685
| -0.1335
| 4
| 1
| 25
| 67.76
|
CS(=O)(=O)C1=C(C#N)C(=O)C=CN1
|
CS(=O)(=O)c1[nH]ccc(=O)c1C#N
| false
|
CCC1C(C)CCCC1C(C)(C)C
|
O=c1cc[nH]cc1
| 198.203
| 44.8875
| -0.34992
| 4
| 1
| 19
| 90.79
|
CC1CN2CC1C=CC1=C2N=CS1
|
CC1CN2CC1C=Cc1scnc12
| false
|
CC1CC2CC1CCC1CCCC12
|
C1=CC2CCN(C2)c2ncsc21
| 192.287
| 56.015
| 2.2422
| 3
| 0
| 25
| 16.13
|
C=NN1C(=S)NCCC1=COC=O
|
C=NN1C(=S)NCCC1=COC=O
| true
|
CCCCC1CCCC(C)C1CC
|
C=C1CCNC(=S)N1
| 199.235
| 51.8377
| 0.1966
| 4
| 1
| 22
| 53.93
|
CC(N1CC(=O)NC1=S)C1(C)CO1
|
CC(N1CC(=O)NC1=S)C1(C)CO1
| true
|
CC1CC(C)C(C(C)C2(C)CC2)C1
|
O=C1CN(CC2CO2)C(=S)N1
| 200.263
| 51.2657
| -0.1195
| 3
| 1
| 25
| 44.87
|
CCC1=NSC2=NN=CC(C)CN12
|
CCC1=NSC2=NN=CC(C)CN12
| true
|
CCC1CCC2CCCC(C)CC12
|
C1=NN=C2SN=CN2CC1
| 196.279
| 57.114
| 1.7502
| 5
| 0
| 25
| 40.32
|
NC(=S)NCC(O)CNCCC#C
|
C#CCCNCC(O)CNC(N)=S
| false
|
CCCCCCC(C)CCC(C)C
| 201.295
| 57.1146
| -1.2066
| 3
| 4
| 28
| 70.31
|
|
COC(CC=O)C1=NS(=O)(=O)C=N1
|
COC(CC=O)C1=NS(=O)(=O)C=N1
| true
|
CCCC(CC)C1CCC(C)(C)C1
|
O=S1(=O)C=NC=N1
| 204.207
| 46.3248
| -0.6394
| 5
| 0
| 21
| 85.16
|
CCCCON1SC(=O)C=C1NC
|
CCCCOn1sc(=O)cc1NC
| false
|
CCCCCC1CC(C)CC1CC
|
O=c1cc[nH]s1
| 202.279
| 54.4807
| 1.1802
| 5
| 1
| 27
| 43.26
|
CC=C(CC1CS(=O)(=O)C1)C1CC1
|
CC=C(CC1CS(=O)(=O)C1)C1CC1
| true
|
CCC(CC1CC(C)(C)C1)C1CC1
|
C=C(CC1CS(=O)(=O)C1)C1CC1
| 200.303
| 53.2418
| 1.7774
| 2
| 0
| 29
| 34.14
|
CN(OC1OC=CC1C=C)C(N)=S
|
C=CC1C=COC1ON(C)C(N)=S
| false
|
CCC1CCCC1CC(C)C(C)C
|
C1=COCC1
| 200.263
| 53.3334
| 0.7656
| 3
| 1
| 25
| 47.72
|
C=C1C2NS(=O)(=O)OC2C(=C)C1=O
|
C=C1C(=O)C(=C)C2OS(=O)(=O)NC12
| false
|
CC1C(C)C2CC(C)(C)CC2C1C
|
C=C1C(=O)C(=C)C2OS(=O)(=O)NC12
| 201.203
| 44.0035
| -0.7167
| 4
| 1
| 20
| 72.47
|
CC1=NCC(=C)N1C1=CSC(N)=N1
|
C=C1CN=C(C)N1c1csc(N)n1
| false
|
CC1CCC(C2C(C)CCC2C)C1
|
C=C1CN=CN1c1cscn1
| 194.263
| 56.1214
| 1.4774
| 5
| 1
| 23
| 54.51
|
OC1C(=C)OCS(=O)(=O)C1(O)C#C
|
C#CC1(O)C(O)C(=C)OCS1(=O)=O
| false
|
CCC1(C)C(C)C(C)CCC1(C)C
|
C=C1CCS(=O)(=O)CO1
| 204.203
| 43.8014
| -1.4147
| 5
| 2
| 21
| 83.83
|
NCC1NC2C1C=CC1=CSC=C21
|
NCC1NC2c3cscc3C=CC12
| false
|
CCC1CC2C3CCCC3CCC12
|
C1=CC2CNC2c2cscc21
| 192.287
| 55.5621
| 1.3627
| 3
| 2
| 25
| 38.05
|
NC1COC2C(O)C1C1=CSN=C21
|
NC1COC2c3nscc3C1C2O
| false
|
CC1CCC2C(C)C1C1CCCC21
|
c1snc2c1C1CCOC2C1
| 198.247
| 47.5302
| -0.0002
| 5
| 2
| 23
| 68.37
|
ON=C(C#C)C1=C2N=CN=C2SN1
|
C#CC(=NO)c1[nH]sc2ncnc1-2
| false
|
CCC(CC)C1CCC2CCCC21
|
c1nc2c[nH]sc-2n1
| 192.203
| 48.0382
| 0.7825
| 5
| 2
| 17
| 74.16
|
CCC(C(C)OC)C(O)S(C)(=O)=O
|
CCC(C(C)OC)C(O)S(C)(=O)=O
| true
|
CCC(C)C(CC)C(C)C(C)(C)C
| 210.295
| 51.1026
| 0.4105
| 4
| 1
| 31
| 63.6
|
|
CC(N)(C(O)C1=CN=CS1)C(N)=O
|
CC(N)(C(N)=O)C(O)c1cncs1
| false
|
CC(C)C(C)(C)C(C)C1CCCC1
|
c1cscn1
| 201.251
| 48.8606
| -0.6208
| 5
| 3
| 24
| 102.23
|
CNC(C)(C#C)C1=NSC(OC)=C1
|
C#CC(C)(NC)c1cc(OC)sn1
| false
|
CCC1CCC(C(C)(CC)CC)C1
|
c1cnsc1
| 196.275
| 53.9107
| 1.2195
| 4
| 1
| 25
| 34.15
|
OC1C2NS(=O)(=O)C1NC2CC=O
|
O=CCC1NC2C(O)C1NS2(=O)=O
| false
|
CCCC1CC2C(C)C1CC2(C)C
|
O=S1(=O)NC2CNC1C2
| 206.223
| 43.243
| -2.4642
| 5
| 3
| 23
| 95.5
|
CCNC1=CSC=C1C1=COC=C1
|
CCNc1cscc1-c1ccoc1
| false
|
CCCC1CCCC1C1CCCC1
|
c1cc(-c2ccsc2)co1
| 193.271
| 56.1847
| 3.4399
| 3
| 1
| 24
| 25.17
|
O=S1(=O)CCCC2=C(CNC12)C#C
|
C#CC1=C2CCCS(=O)(=O)C2NC1
| false
|
CCC1CCC2C1CCCC2(C)C
|
O=S1(=O)CCCC2=CCNC21
| 197.259
| 50.6705
| 0.0541
| 3
| 1
| 24
| 46.17
|
CCC1OCC1(CC)C1=NSC=C1
|
CCC1OCC1(CC)c1ccsn1
| false
|
CCC1CCC1(CC)C1CCCC1
|
c1cc(C2COC2)ns1
| 197.303
| 54.114
| 2.5997
| 3
| 0
| 28
| 22.12
|
ClC1=CC2=NC(CC=C)CN2C=C1
|
C=CCC1CN2C=CC(Cl)=CC2=N1
| false
|
CCCC1CC2CCC(C)CC2C1
|
C1=CC2=NCCN2C=C1
| 194.665
| 55.819
| 2.2952
| 2
| 0
| 24
| 15.6
|
CN1C2C3CC3C3C2C3N(N)C1=S
|
CN1C(=S)N(N)C2C3C4CC4C1C32
| false
|
CC1C(C)C2C3CC3C3C(C1C)C23
|
S=C1NC2C3CC3C3C(N1)C23
| 195.291
| 52.5404
| 0.0253
| 2
| 1
| 26
| 32.5
|
OCCC1CNS(=O)(=O)C(=C)C1=O
|
C=C1C(=O)C(CCO)CNS1(=O)=O
| false
|
CCCC1CCC(C)(C)C(C)C1C
|
C=C1C(=O)CCNS1(=O)=O
| 205.235
| 46.2623
| -0.9992
| 4
| 2
| 24
| 83.47
|
COC1(C=NN=C1N)S(=O)(=O)C=C
|
C=CS(=O)(=O)C1(OC)C=NN=C1N
| false
|
CCC(C)(C)C1(CC)CCCC1C
|
C1=NN=CC1
| 203.223
| 48.9712
| -0.756
| 6
| 1
| 22
| 94.11
|
CON=C1C2CNC1S(=O)(=O)C2O
|
CON=C1C2CNC1S(=O)(=O)C2O
| true
|
CCCC1C2CCC1C(C)(C)C2C
|
N=C1C2CNC1S(=O)(=O)C2
| 206.223
| 44.6513
| -1.7189
| 6
| 2
| 23
| 87.99
|
COCCC1=C(O)SC(CC=O)=C1
|
COCCc1cc(CC=O)sc1O
| false
|
CCCCC1CC(CCC)CC1C
|
c1ccsc1
| 200.259
| 51.3318
| 1.384
| 4
| 1
| 25
| 46.53
|
CC1NC(=S)N(C)NC(=O)C2CC12
|
CC1NC(=S)N(C)NC(=O)C2CC12
| true
|
CC1CC(C)C2CC2C(C)CC1C
|
O=C1NNC(=S)NCC2CC12
| 199.279
| 52.6984
| -0.1379
| 2
| 2
| 26
| 44.37
|
CC1(C)OCCC2=C(O1)SNC2=O
|
CC1(C)OCCc2c(s[nH]c2=O)O1
| false
|
CC1CCC2CC(C)(C)CCCC12
|
O=c1[nH]sc2c1CCOCO2
| 201.247
| 49.3027
| 1.124
| 4
| 1
| 24
| 51.32
|
CCNC1=C(CC2CN2)N=C(C)S1
|
CCNc1sc(C)nc1CC1CN1
| false
|
CCCC1CC(C)CC1CC1CC1
|
c1nc(CC2CN2)cs1
| 197.307
| 56.5094
| 1.39762
| 4
| 2
| 28
| 46.86
|
CNC(=S)NCCN(C)C1(C)CC1
|
CNC(=S)NCCN(C)C1(C)CC1
| true
|
CCC(C)CCCC(C)C1(C)CC1
|
C1CC1
| 201.339
| 59.9294
| 0.5646
| 2
| 2
| 32
| 27.3
|
COC1=CS(=O)(=O)NC=NC(C)=C1
|
COC1=CS(=O)(=O)NC=NC(C)=C1
| true
|
CCC1CC(C)CCCC(C)(C)C1
|
O=S1(=O)C=CC=CN=CN1
| 202.235
| 49.3965
| 0.3393
| 4
| 1
| 23
| 67.76
|
C=CC1OC2CNS(=O)(=O)C22NC12
|
C=CC1OC2CNS(=O)(=O)C23NC13
| false
|
CCC1CC2CCC(C)(C)C23CC13
|
O=S1(=O)NCC2OCC3NC321
| 202.235
| 45.4352
| -1.4591
| 4
| 2
| 23
| 77.34
|
CS(=O)(=O)NC(=C)C=NOCC#N
|
C=C(C=NOCC#N)NS(C)(=O)=O
| false
|
CCCCCCC(C)CC(C)(C)C
| 203.223
| 47.1765
| -0.42472
| 5
| 1
| 22
| 91.55
|
|
CCC1=NSC(C=COCOC)=N1
|
CCc1nsc(C=COCOC)n1
| false
|
CCCCCCC1CCC(CC)C1
|
c1ncsn1
| 200.263
| 51.282
| 1.6917
| 5
| 0
| 25
| 44.24
|
CCNN=C1COS(=O)(=O)C1OC
|
CCNN=C1COS(=O)(=O)C1OC
| true
|
CCCCC1CCC(C)(C)C1CC
|
N=C1COS(=O)(=O)C1
| 208.239
| 46.7805
| -0.7156
| 6
| 1
| 25
| 76.99
|
OCC1=COC(=C)S(=O)(=O)OCC1
|
C=C1OC=C(CO)CCOS1(=O)=O
| false
|
CCC1CCCC(C)(C)C(C)CC1
|
C=C1OC=CCCOS1(=O)=O
| 206.219
| 44.8826
| 0.1005
| 5
| 1
| 23
| 72.83
|
N=CNC1=CSC2=C1CNC=NO2
|
N=CNc1csc2c1CNC=NO2
| false
|
CCCC1CCC2CCCCCC12
|
C1=NOc2sccc2CN1
| 196.235
| 52.6851
| 1.19237
| 5
| 3
| 21
| 69.5
|
CC1CCN(C)C1C1=C(O)SC=C1
|
CC1CCN(C)C1c1ccsc1O
| false
|
CC1CCCC1C1C(C)CCC1C
|
c1cc(C2CCCN2)cs1
| 197.303
| 55.1358
| 2.4664
| 3
| 1
| 28
| 23.47
|
CNC1(C)C2CC3=C(SC=N3)C1O2
|
CNC1(C)C2Cc3ncsc3C1O2
| false
|
CCC1(C)C2CC3CCCC3C1C2
|
c1nc2c(s1)C1CC(C2)O1
| 196.275
| 50.8967
| 1.1172
| 4
| 1
| 25
| 34.15
|
COC1=C(C(=C)C#C)S(=O)(=O)N=C1
|
C#CC(=C)C1=C(OC)C=NS1(=O)=O
| false
|
CCC(C)C1C(CC)CCC1(C)C
|
O=S1(=O)C=CC=N1
| 197.215
| 49.4198
| 0.448
| 3
| 0
| 20
| 55.73
|
CC1C2C(OC(=N)N12)C1=NSC=C1
|
CC1C2C(c3ccsn3)OC(=N)N12
| false
|
CC1CC(C2CCCC2)C2C(C)C12
|
N=C1OC(c2ccsn2)C2CN12
| 195.247
| 48.7557
| 1.22187
| 4
| 1
| 22
| 48.98
|
CCC(=NC)N(NS(C)(=O)=O)C=C
|
C=CN(NS(C)(=O)=O)C(CC)=NC
| false
|
CCC(CC)C(CC)CC(C)(C)C
| 205.283
| 53.6655
| 0.3344
| 3
| 1
| 28
| 61.77
|
|
CC1=CC(N)C(O1)C1=CC(C)=CS1
|
CC1=CC(N)C(c2cc(C)cs2)O1
| false
|
CC1CCC(C2CC(C)CC2C)C1
|
C1=COC(c2cccs2)C1
| 195.287
| 54.6144
| 2.35892
| 3
| 1
| 26
| 35.25
|
OC1=CC2=C(CNC=CC(=O)C2)S1
|
O=C1C=CNCc2sc(O)cc2C1
| false
|
CC1CCCCC2CC(C)CC2C1
|
O=C1C=CNCc2sccc2C1
| 195.243
| 50.6745
| 1.1822
| 4
| 2
| 22
| 49.33
|
CNC(CC=C)C1=C(O)C(Cl)=CN1
|
C=CCC(NC)c1[nH]cc(Cl)c1O
| false
|
CCCC(CC)C1CCC(C)C1C
|
c1cc[nH]c1
| 200.669
| 54.0822
| 2.2103
| 2
| 3
| 26
| 48.05
|
CN(C)C1=NC=CC2=C1C=C(N)S2
|
CN(C)c1nccc2sc(N)cc12
| false
|
CC1CC2CCCC(C(C)C)C2C1
|
c1cc2sccc2cn1
| 193.275
| 58.3594
| 1.9445
| 4
| 1
| 24
| 42.15
|
CC1=CC(CC1)OS(=O)(=O)C(N)=N
|
CC1=CC(OS(=O)(=O)C(=N)N)CC1
| false
|
CC1CCC(CC(C)(C)C(C)C)C1
|
C1=CCCC1
| 204.251
| 48.6979
| 0.33497
| 4
| 2
| 25
| 93.24
|
CN=C1SC(O)=C2C(CN12)NN=C
|
C=NNC1Cn2c1c(O)sc2=NC
| false
|
CCCC1CC2C(CC)CC(C)C12
|
N=c1scc2n1CC2
| 198.251
| 50.8865
| 0.0456
| 6
| 2
| 23
| 61.91
|
CC12C=CC3CC1C(CN3)S2(=O)=O
|
CC12C=CC3CC1C(CN3)S2(=O)=O
| true
|
CC1(C)C2CCC3CCC1(C)C2C3
|
O=S1(=O)C2C=CC3CC2C1CN3
| 199.275
| 50.1505
| 0.09
| 3
| 1
| 26
| 46.17
|
CC1=COS(=O)(=O)CC(=C)C1C=C
|
C=CC1C(=C)CS(=O)(=O)OC=C1C
| false
|
CCC1C(C)CCC(C)(C)CC1C
|
C=C1CC=COS(=O)(=O)C1
| 200.259
| 51.4558
| 1.6086
| 3
| 0
| 25
| 43.37
|
OC1C2CC1(CCCO2)S(O)(=O)=O
|
O=S(=O)(O)C12CCCOC(C1)C2O
| false
|
CC1C2CCCCC1(C(C)(C)C)C2
|
C1COC2CC(C1)C2
| 208.235
| 43.8774
| -0.4434
| 4
| 2
| 25
| 83.83
|
NC1C(NS(N)(=O)=O)C1C#CC=C
|
C=CC#CC1C(N)C1NS(N)(=O)=O
| false
|
CCCCC1C(C)C1CC(C)(C)C
|
C1CC1
| 201.251
| 49.4693
| -1.7054
| 3
| 3
| 24
| 98.21
|
CC12CC(C1)NS(=O)(=O)OC=NN2
|
CC12CC(C1)NS(=O)(=O)OC=NN2
| true
|
CC1(C)CCCCC2(C)CC(C1)C2
|
O=S1(=O)NC2CC(C2)NN=CO1
| 205.239
| 46.1952
| -0.695
| 5
| 2
| 24
| 79.79
|
CC1(CNC1C=C)OC1=CN=CS1
|
C=CC1NCC1(C)Oc1cncs1
| false
|
CCC1CCC1(C)CC1CCCC1
|
c1ncc(OC2CNC2)s1
| 196.275
| 53.1347
| 1.4384
| 4
| 1
| 25
| 34.15
|
CNC(=N)C1C(CO)C2=NSN=C12
|
CNC(=N)C1c2nsnc2C1CO
| false
|
CCC(C)C1C(CC)C2CCCC21
|
C1Cc2nsnc21
| 198.251
| 49.2632
| -0.09213
| 5
| 3
| 23
| 81.89
|
ON=CC(=C)CC1NC2=CSC=C12
|
C=C(C=NO)CC1Nc2cscc21
| false
|
CCCC(C)CC1CC2CCCC21
|
c1scc2c1CN2
| 194.259
| 54.7182
| 2.621
| 4
| 2
| 23
| 44.62
|
CC#CC(CCO)CCS(N)(=O)=O
|
CC#CC(CCO)CCS(N)(=O)=O
| true
|
CCCC(CCC)CCC(C)(C)C
| 205.279
| 51.234
| -0.3131
| 3
| 2
| 28
| 80.39
|
|
N=CN(C(=O)C1CC1)C1=CSN=N1
|
N=CN(C(=O)C1CC1)c1csnn1
| false
|
CCC(C1CCCC1)C(C)C1CC1
|
O=C(Nc1csnn1)C1CC1
| 196.235
| 48.9027
| 0.88817
| 5
| 1
| 21
| 69.94
|
CNN=CN1C=C(C#N)C(Cl)=C1O
|
CNN=Cn1cc(C#N)c(Cl)c1O
| false
|
CCCCC1CC(CC)C(C)C1C
|
c1cc[nH]c1
| 198.613
| 48.7715
| 0.72958
| 5
| 2
| 20
| 73.34
|
S=C1NCC23C=CC(CN12)NN=C3
|
S=C1NCC23C=CC(CN12)NN=C3
| true
|
CC1CCC23CCCC(CC2)CC13
|
S=C1NCC23C=CC(CN12)NN=C3
| 194.263
| 54.5934
| -0.5573
| 3
| 2
| 23
| 39.66
|
CC(C)C1N=C2SC(=O)SN2C1=C
|
C=C1C(C(C)C)N=C2SC(=O)SN12
| false
|
CC1CC2CC(C(C)C)C(C)C2C1
|
C=C1CN=C2SC(=O)SN12
| 214.315
| 57.618
| 2.7113
| 5
| 0
| 23
| 32.67
|
NN1C(CO)C(CON=C)S1(=O)=O
|
C=NOCC1C(CO)N(N)S1(=O)=O
| false
|
CCCCC1C(CC)C(C)C1(C)C
|
O=S1(=O)CCN1
| 209.227
| 45.109
| -2.1328
| 6
| 2
| 24
| 105.22
|
O=C1SC=C2C(CCN12)NCC#C
|
C#CCNC1CCn2c1csc2=O
| false
|
CCCCC1CCC2C(C)CCC12
|
O=c1scc2n1CCC2
| 194.259
| 52.7727
| 0.5774
| 4
| 1
| 23
| 34.03
|
CC12C3CC1S(=O)(=O)C1NC2CC31
|
CC12C3CC4C1CC2S(=O)(=O)C4N3
| false
|
CC1(C)C2CC3CC2C2CC1C32C
|
O=S1(=O)C2CC3C4CC(NC41)C32
| 199.275
| 47.7405
| 0.1274
| 3
| 1
| 26
| 46.17
|
C=NN1C2C1C(=C)N1C2CS1(=O)=O
|
C=NN1C2C(=C)N3C(CS3(=O)=O)C21
| false
|
CCC1C2C(C)C3C(CC3(C)C)C12
|
C=C1C2NC2C2CS(=O)(=O)N12
| 199.235
| 47.5178
| -0.8039
| 4
| 0
| 22
| 52.75
|
CC1C2(CCNCC2)ONS1(=O)=O
|
CC1C2(CCNCC2)ONS1(=O)=O
| true
|
CC1C(C)(C)CCC12CCCCC2
|
O=S1(=O)CC2(CCNCC2)ON1
| 206.267
| 47.4372
| -0.6383
| 4
| 2
| 27
| 67.43
|
CCC1(O)C=C(C)OS(=O)(=O)C1C
|
CCC1(O)C=C(C)OS(=O)(=O)C1C
| true
|
CCC1(C)CC(C)CC(C)(C)C1C
|
O=S1(=O)CCC=CO1
| 206.263
| 48.4646
| 0.7798
| 4
| 1
| 27
| 63.6
|
CCC1=CN(C(CN)C1N)C(N)=S
|
CCC1=CN(C(N)=S)C(CN)C1N
| false
|
CCC1CC(C(C)C)C(CC)C1C
|
C1=CNCC1
| 200.311
| 57.8162
| -0.5059
| 3
| 3
| 29
| 81.3
|
NS(=O)(=O)C(O)C12CC(O)(C1)CC2
|
NS(=O)(=O)C(O)C12CCC(O)(C1)C2
| false
|
CC(C(C)(C)C)C12CCC(C)(C1)C2
|
C1CC2CC1C2
| 207.251
| 44.9648
| -1.1016
| 4
| 3
| 26
| 100.62
|
CCC(=O)N1OC2(CC2)ONC1=S
|
CCC(=O)N1OC2(CC2)ONC1=S
| true
|
CCC(C)C1CC2(CCC1C)CC2
|
S=C1NOC2(CC2)ON1
| 202.235
| 47.0057
| 0.4664
| 4
| 1
| 23
| 50.8
|
CC=CCNCCOC1=CSC=N1
|
CC=CCNCCOc1cscn1
| false
|
CCCCCCCCC1CCCC1
|
c1cscn1
| 198.291
| 55.2927
| 1.6876
| 4
| 1
| 27
| 34.15
|
O1C=CC2=C(N=C1)N1N=NSC1=C2
|
C1=Cc2cc3snnn3c2N=CO1
| false
|
C1CCC2CC3CCCC3C2CC1
|
C1=Cc2cc3snnn3c2N=CO1
| 192.203
| 49.135
| 1.4515
| 6
| 0
| 17
| 51.78
|
CC1(C)OC(=O)NC1S(=O)(=O)C#C
|
C#CS(=O)(=O)C1NC(=O)OC1(C)C
| false
|
CCC(C)(C)C1CC(C)CC1(C)C
|
O=C1NCCO1
| 203.219
| 45.2365
| -0.1636
| 4
| 1
| 22
| 72.47
|
NC1C2CC1C1(CNS(=O)(=O)N1)C2
|
NC1C2CC1C1(CNS(=O)(=O)N1)C2
| true
|
CC1C2CC1C1(CCC(C)(C)C1)C2
|
O=S1(=O)NCC2(CC3CC2C3)N1
| 203.267
| 46.9786
| -1.4701
| 3
| 3
| 26
| 84.22
|
OC1=C(N=CS1)C1COCC(=O)N1
|
O=C1COCC(c2ncsc2O)N1
| false
|
CC1CCCC(C2CCCC2C)C1
|
O=C1COCC(c2cscn2)N1
| 200.219
| 45.4815
| 0.0362
| 5
| 2
| 21
| 71.45
|
CC1(C)NC2=C(C=C(O)S2)C1=NN
|
CC1(C)Nc2sc(O)cc2C1=NN
| false
|
CCC1C2CC(C)CC2CC1(C)C
|
N=C1CNc2sccc21
| 197.263
| 54.4099
| 1.3206
| 5
| 3
| 24
| 70.64
|
ON1C=CN(O)S(=O)(=O)CCN=C1
|
O=S1(=O)CCN=CN(O)C=CN1O
| false
|
CC1CCCCC(C)(C)C(C)CC1
|
O=S1(=O)CCN=CNC=CN1
| 207.211
| 43.5368
| -0.7883
| 6
| 2
| 22
| 93.44
|
OC1=C(SC=C1)C1CNC(=O)NO1
|
O=C1NCC(c2sccc2O)ON1
| false
|
CC1CCC(C2CCCC2C)CC1
|
O=C1NCC(c2cccs2)ON1
| 200.219
| 46.3442
| 0.7392
| 4
| 3
| 21
| 70.59
|
CC1=CNC(=C1)C#CC1=CN=CS1
|
Cc1c[nH]c(C#Cc2cncs2)c1
| false
|
CC1CCC(CCC2CCCC2)C1
|
C(#Cc1cncs1)c1ccc[nH]1
| 188.255
| 53.6237
| 2.17942
| 2
| 1
| 21
| 28.68
|
CC1=NSC(N2CCC2CO)=C1Cl
|
Cc1nsc(N2CCC2CO)c1Cl
| false
|
CCC1CCC1C1CCC(C)C1C
|
c1cc(N2CCC2)sn1
| 218.709
| 54.6978
| 1.67592
| 4
| 1
| 24
| 36.36
|
CN1N(CCNC1=S)C1C(O)C1O
|
CN1C(=S)NCCN1C1C(O)C1O
| false
|
CC1CCCC(C2C(C)C2C)C1C
|
S=C1NCCN(C2CC2)N1
| 203.267
| 50.8713
| -1.8727
| 4
| 3
| 26
| 58.97
|
CC1=COC2=C(N)C(Cl)=CC(=N)N12
|
Cc1coc2c(N)c(Cl)cc(=N)n12
| false
|
CC1CC(C)C2C(C)CCC2C1C
|
N=c1cccc2occn12
| 197.625
| 49.6771
| 1.55579
| 4
| 2
| 21
| 67.42
|
CC1N(C=N)S(=O)(=O)N2CC12C=C
|
C=CC12CN1S(=O)(=O)N(C=N)C2C
| false
|
CCC1C(C)C2(CC)CC2C1(C)C
|
O=S1(=O)NCC2CN21
| 201.251
| 48.6385
| -0.21723
| 3
| 1
| 24
| 64.24
|
NS(=O)(=O)C=C(CC#C)C(=O)C=C
|
C#CCC(=CS(N)(=O)=O)C(=O)C=C
| false
|
CCCC(CC(C)(C)C)C(C)CC
| 199.231
| 49.8442
| -0.0628
| 3
| 1
| 22
| 77.23
|
|
CC(C)C1C=C(C)C(=N)NS1(=O)=O
|
CC1=CC(C(C)C)S(=O)(=O)NC1=N
| false
|
CC(C)C1CC(C)C(C)CC1(C)C
|
N=C1C=CCS(=O)(=O)N1
| 202.279
| 52.1652
| 0.86757
| 3
| 2
| 27
| 70.02
|
OCC(=C)C1=CC(Cl)=C(Cl)C(Cl)=C1
|
C=C(CO)c1cc(Cl)c(Cl)c(Cl)c1
| false
|
CCC(C)C1CC(C)C(C)C(C)C1
|
c1ccccc1
| 237.513
| 57.5918
| 3.6523
| 1
| 1
| 20
| 20.23
|
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