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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OCC1(CC=O)C2CC(C2)S1(=O)=O
|
O=CCC1(CO)C2CC(C2)S1(=O)=O
| false
|
CCCC1(CC)C2CC(C2)C1(C)C
|
O=S1(=O)CC2CC1C2
| 204.247
| 45.9296
| -0.4865
| 4
| 1
| 25
| 71.44
|
C=CCC1CC2=CSC(C=C)=C2O1
|
C=CCC1Cc2csc(C=C)c2O1
| false
|
CCCC1CC2CCC(CC)C2C1
|
c1scc2c1CCO2
| 192.283
| 57.344
| 3.2707
| 2
| 0
| 25
| 9.23
|
ON=C1NC(=O)NS(=O)(=O)C2CC12
|
O=C1NC(=NO)C2CC2S(=O)(=O)N1
| false
|
CCC1CC(C)CC(C)(C)C2CC12
|
N=C1NC(=O)NS(=O)(=O)C2CC12
| 205.195
| 41.7037
| -1.1948
| 5
| 3
| 20
| 107.86
|
O=C1CC2=C(C1C#C)S(=O)(=O)N=C2
|
C#CC1C(=O)CC2=C1S(=O)(=O)N=C2
| false
|
CCC1C(C)CC2CCC(C)(C)C21
|
O=C1CC2=C(C1)S(=O)(=O)N=C2
| 195.199
| 46.3848
| -0.1231
| 3
| 0
| 18
| 63.57
|
CCCN=C(N)S(=O)(=O)NC(C)C
|
CCCN=C(N)S(=O)(=O)NC(C)C
| true
|
CCCCC(C)C(C)(C)CC(C)C
| 207.299
| 53.9719
| 0.0389
| 3
| 2
| 30
| 84.55
|
|
OC1C(CC2=NCCN2)NS1(=O)=O
|
O=S1(=O)NC(CC2=NCCN2)C1O
| false
|
CC1C(CC2CCCC2)CC1(C)C
|
O=S1(=O)CC(CC2=NCCN2)N1
| 205.239
| 46.772
| -2.0018
| 5
| 3
| 24
| 90.79
|
S=C1N2C(CNN1CC#N)C2C#C
|
C#CC1C2CNN(CC#N)C(=S)N12
| false
|
CCCC1CCC2C(CC)C2C1C
|
S=C1NNCC2CN12
| 192.247
| 51.1677
| -0.69892
| 3
| 1
| 21
| 42.07
|
CC(C)(C(N)=O)C1=C(N)OC=C1Cl
|
CC(C)(C(N)=O)c1c(Cl)coc1N
| false
|
CC1CCC(C)C1C(C)(C)C(C)C
|
c1ccoc1
| 202.641
| 50.3508
| 1.2781
| 3
| 2
| 24
| 82.25
|
S=C1NC2CC22COC3CC(C3)N12
|
S=C1NC2CC23COC2CC(C2)N13
| false
|
CC1CC2CC23CCC2CC(C2)C13
|
S=C1NC2CC23COC2CC(C2)N13
| 196.275
| 51.4707
| 0.2488
| 2
| 1
| 25
| 24.5
|
CC1=CC=C2CCN(C(N)=S)C2=C1
|
Cc1ccc2c(c1)N(C(N)=S)CC2
| false
|
CC1CCC2CCC(C(C)C)C2C1
|
c1ccc2c(c1)CCN2
| 192.287
| 59.0144
| 1.60112
| 1
| 1
| 25
| 29.26
|
CS(=O)(=O)C1=C(N)C(C=C1)C(O)=O
|
CS(=O)(=O)C1=C(N)C(C(=O)O)C=C1
| false
|
CC(C)C1CCC(C(C)(C)C)C1C
|
C1=CCC=C1
| 203.219
| 46.323
| -0.5281
| 4
| 2
| 22
| 97.46
|
CC=NNCC1=CC2=C(OCO2)S1
|
CC=NNCc1cc2c(s1)OCO2
| false
|
CCCCCC1CC2CCCC2C1
|
c1cc2c(s1)OCO2
| 198.247
| 51.4477
| 1.5721
| 5
| 1
| 23
| 42.85
|
ON1C2=CCC(O2)=CCNNC1=S
|
ON1C(=S)NNCC=C2CC=C1O2
| false
|
CC1CCCCC2CCC(C2)C1C
|
S=C1NNCC=C2CC=C(N1)O2
| 199.235
| 49.2299
| 0.2159
| 4
| 3
| 22
| 56.76
|
CC(C=C)C1=C(SN=C1)C1CCO1
|
C=CC(C)c1cnsc1C1CCO1
| false
|
CCC(C)C1CCCC1C1CCC1
|
c1cc(C2CCO2)sn1
| 195.287
| 54.036
| 2.894
| 3
| 0
| 26
| 22.12
|
ClC1=CC=NC(=O)C(NC=N)=C1Cl
|
N=CNc1c(Cl)c(Cl)ccnc1=O
| false
|
CCCC1C(C)CCCC(C)C1C
|
O=c1cccccn1
| 218.043
| 52.9334
| 1.76757
| 3
| 2
| 18
| 65.84
|
OS(=O)(=O)CC=CC(C=C)N1CC1
|
C=CC(C=CCS(=O)(=O)O)N1CC1
| false
|
CCC(CCCC(C)(C)C)C1CC1
|
C1CN1
| 203.263
| 51.1136
| 0.3006
| 3
| 1
| 26
| 57.38
|
CC1C(C)C(=O)C2CS(=O)(=O)CN12
|
CC1C(=O)C2CS(=O)(=O)CN2C1C
| false
|
CC1C(C)C2CC(C)(C)CC2C1C
|
O=C1CCN2CS(=O)(=O)CC12
| 203.263
| 47.9138
| -0.3498
| 4
| 0
| 26
| 54.45
|
O=S1(=O)C=C(C#N)N2CCC12C#C
|
C#CC12CCN1C(C#N)=CS2(=O)=O
| false
|
CCC1CC(C)(C)C2(CC)CCC12
|
O=S1(=O)C=CN2CCC21
| 194.215
| 45.5028
| -0.18502
| 4
| 0
| 19
| 61.17
|
NN=CC1CC2=C(CO1)SC(=O)N2
|
NN=CC1Cc2[nH]c(=O)sc2CO1
| false
|
CCCC1CCC2CC(C)CC2C1
|
O=c1[nH]c2c(s1)COCC2
| 199.235
| 49.9001
| -0.1778
| 5
| 2
| 22
| 80.47
|
CC1(CNC2=CSC(O2)=NO)CC1
|
CC1(CNc2csc(=NO)o2)CC1
| false
|
CCC1CCC(CCC2(C)CC2)C1
|
N=c1oc(NCC2CC2)cs1
| 200.263
| 49.7652
| 1.843
| 5
| 2
| 25
| 57.76
|
CC1=C2COCCCOC(O2)=C1Cl
|
Cc1c2oc(c1Cl)OCCCOC2
| false
|
CC1C2CCCCCCC(C2)C1C
|
c1cc2oc1COCCCO2
| 202.637
| 48.223
| 2.54052
| 3
| 0
| 24
| 31.6
|
CC(O)C#CC(=NN=C)S(O)(=O)=O
|
C=NN=C(C#CC(C)O)S(=O)(=O)O
| false
|
CCCC(CCC(C)C)C(C)(C)C
| 204.207
| 47.9894
| -0.7275
| 5
| 2
| 21
| 99.32
|
|
CCNC1=C(OC=C)SC(=C1)C#C
|
C#Cc1cc(NCC)c(OC=C)s1
| false
|
CCCC1CC(CC)CC1CCC
|
c1ccsc1
| 193.271
| 57.2427
| 2.6835
| 3
| 1
| 24
| 21.26
|
NC1=C(Cl)C2=C(CC(O)C2)N1C=O
|
Nc1c(Cl)c2c(n1C=O)CC(O)C2
| false
|
CCC1C(C)C(C)C2CC(C)CC12
|
c1cc2c([nH]1)CCC2
| 200.625
| 49.4177
| 0.2215
| 4
| 2
| 22
| 68.25
|
CNC1=C(N=CO1)C1=C(Cl)C=CS1
|
CNc1ocnc1-c1sccc1Cl
| false
|
CCC1CCCC1C1CCCC1C
|
c1csc(-c2cocn2)c1
| 214.677
| 54.3727
| 3.0982
| 4
| 1
| 20
| 38.06
|
CC#CC(=O)NCC1=COC(=O)S1
|
CC#CC(=O)NCc1coc(=O)s1
| false
|
CCCC(C)CCC1CCC(C)C1
|
O=c1occs1
| 197.215
| 48.1517
| 0.3408
| 4
| 1
| 20
| 59.31
|
CC1C(C)C2=C(SC=N2)N1CC=O
|
CC1c2ncsc2N(CC=O)C1C
| false
|
CCCC1C(C)C(C)C2CCCC12
|
c1nc2c(s1)NCC2
| 196.275
| 53.401
| 1.654
| 4
| 0
| 25
| 33.2
|
CS(=O)(=O)C1(CN=CN1)C(O)CO
|
CS(=O)(=O)C1(C(O)CO)CN=CN1
| false
|
CCC(C)C1(C(C)(C)C)CCCC1
|
C1=NCCN1
| 208.239
| 47.1621
| -2.288
| 6
| 3
| 25
| 98.99
|
OC1=C(SN=C1)C1CCC=NNC1
|
Oc1cnsc1C1CCC=NNC1
| false
|
CC1CCCC1C1CCCCCC1
|
C1=NNCC(c2ccns2)CC1
| 197.263
| 52.2485
| 1.3015
| 5
| 2
| 24
| 57.51
|
CCC(OCC#C)C1=C(O)C=NS1
|
C#CCOC(CC)c1sncc1O
| false
|
CCCCC(CC)C1CCCC1C
|
c1cnsc1
| 197.259
| 51.5958
| 1.9496
| 4
| 1
| 24
| 42.35
|
CN(C)C1(CC1C1=CC=NS1)C=C
|
C=CC1(N(C)C)CC1c1ccns1
| false
|
CCC1(C(C)C)CC1C1CCCC1
|
c1cc(C2CC2)sn1
| 194.303
| 56.087
| 2.1168
| 3
| 0
| 27
| 16.13
|
CC12CN1N1C(O)=C(O)C(Cl)=C1C2
|
CC12Cc3c(Cl)c(O)c(O)n3N1C2
| false
|
CC1C(C)C2CC3(C)CC3C2C1C
|
c1cc2n(c1)N1CC1C2
| 200.625
| 47.9646
| 0.8191
| 4
| 2
| 22
| 48.4
|
CC1=CSN=C1S(=O)(=O)OCCN
|
Cc1csnc1S(=O)(=O)OCCN
| false
|
CCCCC(C)(C)C1CCCC1C
|
c1cnsc1
| 222.291
| 49.0432
| 0.11552
| 6
| 1
| 23
| 82.28
|
CN(C=O)N1C2C(NC1=S)C2C=O
|
CN(C=O)N1C(=S)NC2C(C=O)C21
| false
|
CCC(C)C1C(C)CC2C(CC)C21
|
S=C1NC2CC2N1
| 199.235
| 48.5297
| -1.2544
| 3
| 1
| 22
| 52.65
|
CC1(CO)COC(=O)C2=CSN=C12
|
CC1(CO)COC(=O)c2csnc21
| false
|
CCC1(C)CCC(C)C2CCCC21
|
O=C1OCCc2nscc21
| 199.231
| 46.8343
| 0.5635
| 5
| 1
| 22
| 59.42
|
CC(CCO)C1OC=CNS1(=O)=O
|
CC(CCO)C1OC=CNS1(=O)=O
| true
|
CCCC(C)C1CCCCC1(C)C
|
O=S1(=O)COC=CN1
| 207.251
| 46.9353
| -0.2482
| 4
| 2
| 26
| 75.63
|
CNNC(=S)NN1CC=CC(=C)C1
|
C=C1C=CCN(NC(=S)NNC)C1
| false
|
CCCC(C)CC1CCCC(C)C1
|
C=C1C=CCNC1
| 198.295
| 57.7821
| -0.0721
| 3
| 3
| 27
| 39.33
|
C=CC=NNCC#CC1=NSC=N1
|
C=CC=NNCC#Cc1ncsn1
| false
|
CCCCCCCCC1CCCC1
|
c1ncsn1
| 192.247
| 53.4787
| 0.651
| 5
| 1
| 21
| 50.17
|
CCC1(O)CN(C2CC12)S(C)(=O)=O
|
CCC1(O)CN(S(C)(=O)=O)C2CC21
| false
|
CCC1(C)CC(C(C)(C)C)C2CC21
|
C1CC2CC2N1
| 205.279
| 48.6856
| -0.2088
| 3
| 1
| 28
| 57.61
|
OC12CC(C1)N1N=CSC1=NC2=N
|
N=C1N=C2SC=NN2C2CC1(O)C2
| false
|
CC1CC2CCCC2C2CC1(C)C2
|
N=C1N=C2SC=NN2C2CC1C2
| 196.235
| 51.0555
| 0.21887
| 5
| 2
| 21
| 72.04
|
O=CC1C2CC(CC12)C1=CSN=C1
|
O=CC1C2CC(c3cnsc3)CC12
| false
|
CCC1C2CC(C3CCCC3)CC12
|
c1nscc1C1CC2CC2C1
| 193.271
| 50.623
| 2.0816
| 3
| 0
| 24
| 29.96
|
OCCC1OCC1(O)S(=O)(=O)C=C
|
C=CS(=O)(=O)C1(O)COC1CCO
| false
|
CCCC1CCC1(C)C(C)(C)CC
|
C1COC1
| 208.235
| 45.5094
| -0.9855
| 5
| 2
| 25
| 83.83
|
CC1=C(Cl)C=C(CC(=C)C=NN)O1
|
C=C(C=NN)Cc1cc(Cl)c(C)o1
| false
|
CCCC(C)CC1CC(C)C(C)C1
|
c1ccoc1
| 198.653
| 53.9784
| 2.28462
| 3
| 1
| 24
| 51.52
|
CC(NC1=C(Cl)C(N)=NO1)=CC#N
|
CC(=CC#N)Nc1onc(N)c1Cl
| false
|
CCCC(C)CC1CCC(C)C1C
|
c1cnoc1
| 198.613
| 48.9181
| 1.74948
| 5
| 2
| 20
| 87.87
|
COC(C)ONC(=S)N(C)C(C)C
|
COC(C)ONC(=S)N(C)C(C)C
| true
|
CCC(C)CCC(C)C(C)C(C)C
| 206.311
| 56.1887
| 1.1251
| 3
| 1
| 31
| 33.73
|
|
C=C1C2C3COC2C(C3)OS1(=O)=O
|
C=C1C2C3COC2C(C3)OS1(=O)=O
| true
|
CC1C2C3CCC2C(C3)CC1(C)C
|
C=C1C2C3COC2C(C3)OS1(=O)=O
| 202.231
| 44.2698
| 0.2636
| 4
| 0
| 23
| 52.6
|
OC(=O)C12CC1NC(=S)N2CC=C
|
C=CCN1C(=S)NC2CC21C(=O)O
| false
|
CCCC1C(C)CC2CC21C(C)C
|
S=C1NC2CC2N1
| 198.247
| 51.4085
| -0.0418
| 2
| 2
| 23
| 52.57
|
CCC=C(CNN=CN)S(N)(=O)=O
|
CCC=C(CNN=CN)S(N)(=O)=O
| true
|
CCCCCC(CCC)C(C)(C)C
| 206.271
| 52.1633
| -0.9396
| 4
| 3
| 27
| 110.57
|
|
CN1NC(=O)C(C)=C1C1=CC=CS1
|
Cc1c(-c2cccs2)n(C)[nH]c1=O
| false
|
CC1CC(C)C(C2CCCC2)C1C
|
O=c1cc(-c2cccs2)[nH][nH]1
| 194.259
| 54.0837
| 1.75032
| 3
| 1
| 23
| 37.79
|
OC(C=C)C(=CC#C)C1=CC=NS1
|
C#CC=C(c1ccns1)C(O)C=C
| false
|
CCCC(C(C)CC)C1CCCC1
|
c1cnsc1
| 191.255
| 55.1278
| 1.7066
| 3
| 1
| 22
| 33.12
|
NS(=O)(=O)C1NN=CC1(O)CC#C
|
C#CCC1(O)C=NNC1S(N)(=O)=O
| false
|
CCCC1(C)CCCC1C(C)(C)C
|
C1=NNCC1
| 203.223
| 46.9227
| -2.0556
| 5
| 3
| 22
| 104.78
|
O=S1(=O)CC=CC(C#C)N1CC#C
|
C#CCN1C(C#C)C=CCS1(=O)=O
| false
|
CCCC1C(CC)CCCC1(C)C
|
O=S1(=O)CC=CCN1
| 195.243
| 51.0868
| -0.177
| 2
| 0
| 22
| 37.38
|
NCCNCCC1=C(Cl)C=C(N)N1
|
NCCNCCc1[nH]c(N)cc1Cl
| false
|
CCCCCCC1CC(C)CC1C
|
c1cc[nH]c1
| 202.689
| 55.8432
| 0.3411
| 3
| 4
| 28
| 79.86
|
CC1=C(N)C(=CS1)C1=NCCN1N
|
Cc1scc(C2=NCCN2N)c1N
| false
|
CC1CCC(C2CCCC2C)C1C
|
c1cc(C2=NCCN2)cs1
| 196.279
| 55.7658
| 0.57462
| 5
| 2
| 25
| 67.64
|
CNN(C(C)CC=C)S(=O)(=O)C#N
|
C=CCC(C)N(NC)S(=O)(=O)C#N
| false
|
CCCC(C)C(CC)C(C)(C)CC
| 203.267
| 49.7075
| 0.19828
| 4
| 1
| 26
| 73.2
|
|
CNC1=C(Cl)C(=NC)C(Cl)=C(C)N1
|
CN=c1c(Cl)c(C)[nH]c(NC)c1Cl
| false
|
CCC1CC(C)C(C)C(CC)C1C
|
N=c1cc[nH]cc1
| 220.103
| 56.5834
| 2.20212
| 2
| 2
| 24
| 40.18
|
NC(=S)NC1CC2COC1ON=C2
|
NC(=S)NC1CC2C=NOC1OC2
| false
|
CC(C)CC1CC2CCCC1CC2
|
C1=NOC2CCC1CO2
| 201.251
| 51.1331
| -0.4332
| 4
| 2
| 24
| 68.87
|
O=CS(=O)(=O)C1COCC1=CC#C
|
C#CC=C1COCC1S(=O)(=O)C=O
| false
|
CCCC1CCCC1C(C)(C)CC
|
C=C1CCOC1
| 200.215
| 47.1933
| -0.4502
| 4
| 0
| 21
| 60.44
|
CC1OC2(C)C1C=CCCS2(=O)=O
|
CC1OC2(C)C1C=CCCS2(=O)=O
| true
|
CC1CC2(C)C1CCCCC2(C)C
|
O=S1(=O)CCC=CC2COC21
| 202.275
| 49.9858
| 1.1122
| 3
| 0
| 27
| 43.37
|
CN=C1N(SC=C1CN)C(C)=NO
|
CN=c1c(CN)csn1C(C)=NO
| false
|
CCC(C)C1CCC(CC)C1CC
|
N=c1ccs[nH]1
| 200.267
| 51.9809
| 0.1945
| 6
| 2
| 25
| 75.9
|
CC1OCS(=O)(=O)C2NN=CNC12
|
CC1OCS(=O)(=O)C2NN=CNC12
| true
|
CC1CCC(C)(C)C2CCCCC12
|
O=S1(=O)COCC2NC=NNC21
| 205.239
| 46.6732
| -1.3918
| 6
| 2
| 24
| 79.79
|
ClC1=C2CCON=CN2C(C=C)=C1
|
C=Cc1cc(Cl)c2n1C=NOCC2
| false
|
CCC1CC(C)C2CCCCCC12
|
C1=NOCCc2cccn21
| 196.637
| 53.079
| 2.1486
| 3
| 0
| 22
| 26.52
|
CC#CC1COC1C1=CNC(=O)S1
|
CC#CC1COC1c1c[nH]c(=O)s1
| false
|
CCCC1CCC1C1CCC(C)C1
|
O=c1[nH]cc(C2CCO2)s1
| 195.243
| 50.5727
| 1.1472
| 3
| 1
| 22
| 42.09
|
NC1(CC=CC(O)C1=C)S(N)(=O)=O
|
C=C1C(O)C=CCC1(N)S(N)(=O)=O
| false
|
CC1CCCC(C)(C(C)(C)C)C1C
|
C=C1CC=CCC1
| 204.251
| 48.9294
| -1.1931
| 4
| 3
| 25
| 106.41
|
OC1=CSN(C(=N)C(=C)C#N)C1=N
|
C=C(C#N)C(=N)n1scc(O)c1=N
| false
|
CCC(C)C(C)C1CCC(C)C1C
|
N=c1ccs[nH]1
| 194.219
| 47.7062
| 0.63982
| 6
| 3
| 19
| 96.65
|
ClC1=CNC(CN2OC=NN=C2)=C1
|
Clc1c[nH]c(CN2C=NN=CO2)c1
| false
|
CC1CCC(CC2CCCCC2)C1
|
C1=NN=CN(Cc2ccc[nH]2)O1
| 198.613
| 49.4147
| 1.3869
| 4
| 1
| 20
| 52.98
|
CCC(=C)C1CCN1S(=O)(=O)OC
|
C=C(CC)C1CCN1S(=O)(=O)OC
| false
|
CCC(C)C1CCC1C(C)(C)CC
|
C1CNC1
| 205.279
| 50.4708
| 0.9181
| 3
| 0
| 28
| 46.61
|
N=CN(CC#C)C1=NS(=O)(=O)CC1
|
C#CCN(C=N)C1=NS(=O)(=O)CC1
| false
|
CCCC(CC)C1CCC(C)(C)C1
|
O=S1(=O)CCC=N1
| 199.235
| 50.1615
| -0.33933
| 3
| 1
| 22
| 73.59
|
CC1(N)C(CC2=C1SN=N2)ON=C
|
C=NOC1Cc2nnsc2C1(C)N
| false
|
CCCC1CC2CCCC2C1(C)C
|
C1Cc2nnsc2C1
| 198.251
| 49.5744
| 0.2689
| 6
| 1
| 23
| 73.39
|
CC1CC2=CS(=O)(=O)C(O)C22NC12
|
CC1CC2=CS(=O)(=O)C(O)C23NC13
| false
|
CC1CC2CC(C)(C)C(C)C23CC13
|
O=S1(=O)C=C2CCC3NC23C1
| 201.247
| 46.4453
| -0.6325
| 4
| 2
| 24
| 76.31
|
C=CC1=NSC2=NNCC(=O)CN12
|
C=CC1=NSC2=NNCC(=O)CN12
| true
|
CCC1CCC2CCCC(C)CC12
|
O=C1CNN=C2SN=CN2C1
| 196.235
| 52.3737
| -0.022
| 6
| 1
| 21
| 57.06
|
CN1N=C(N)CC(=C)C1S(C)(=O)=O
|
C=C1CC(N)=NN(C)C1S(C)(=O)=O
| false
|
CC1CC(C)C(C(C)(C)C)C(C)C1
|
C=C1CC=NNC1
| 203.267
| 51.7742
| -0.479
| 5
| 1
| 26
| 75.76
|
CCC(=O)N1C(CN)COS1(=O)=O
|
CCC(=O)N1C(CN)COS1(=O)=O
| true
|
CCC(C)C1C(CC)CCC1(C)C
|
O=S1(=O)NCCO1
| 208.239
| 44.8512
| -1.1727
| 5
| 1
| 25
| 89.7
|
CC1CN1C(C=C)S(=O)(=O)CC=C
|
C=CCS(=O)(=O)C(C=C)N1CC1C
| false
|
CCCC(C)(C)C(CC)C1CC1C
|
C1CN1
| 201.291
| 54.1368
| 0.8034
| 3
| 0
| 28
| 37.15
|
O=CCN1CC11C(=O)NCS1(=O)=O
|
O=CCN1CC12C(=O)NCS2(=O)=O
| false
|
CCCC1CC12C(C)CCC2(C)C
|
O=C1NCS(=O)(=O)C12CN2
| 204.207
| 42.2975
| -2.3007
| 5
| 1
| 21
| 83.32
|
NC1C(=N)N(O)S(=O)(=O)C11CCC1
|
N=C1C(N)C2(CCC2)S(=O)(=O)N1O
| false
|
CC1C(C)C(C)(C)C2(CCC2)C1C
|
N=C1CC2(CCC2)S(=O)(=O)N1
| 205.239
| 44.8294
| -0.75173
| 5
| 3
| 24
| 107.48
|
CC1CN2C1CC1=C(CN)SN=C21
|
CC1CN2c3nsc(CN)c3CC12
| false
|
CCC1CCC2C1CC1C(C)CC12
|
c1snc2c1CC1CCN21
| 195.291
| 54.0074
| 0.9826
| 4
| 1
| 26
| 42.15
|
C1C2CC3(CC12)NC3C1=NSN=N1
|
C1C2CC3(CC12)NC3c1nnsn1
| false
|
C1CCC(C2CC23CC2CC2C3)C1
|
C1C2CC3(CC12)NC3c1nnsn1
| 194.263
| 47.1427
| 0.7461
| 5
| 1
| 23
| 60.61
|
CNC1CC1(CC#N)S(=O)(=O)OC
|
CNC1CC1(CC#N)S(=O)(=O)OC
| true
|
CCCC1(C(C)(C)CC)CC1CC
|
C1CC1
| 204.251
| 46.3545
| -0.39322
| 5
| 1
| 25
| 79.19
|
CC=C(C#C)C1=C(SC=C1C)C=C
|
C#CC(=CC)c1c(C)csc1C=C
| false
|
CCC(CC)C1C(C)CCC1CC
|
c1ccsc1
| 188.295
| 61.631
| 3.73602
| 1
| 0
| 25
| 0
|
CC1C=CCS(=O)(=O)C=CC1CO
|
CC1C=CCS(=O)(=O)C=CC1CO
| true
|
CCC1CCC(C)(C)CCCC1C
|
O=S1(=O)C=CCCC=CC1
| 202.275
| 51.8066
| 0.7293
| 3
| 1
| 27
| 54.37
|
O=S1(=O)COC=CC11OCOC=C1
|
O=S1(=O)COC=CC12C=COCO2
| false
|
CC1(C)CCCCC12CCCCC2
|
O=S1(=O)COC=CC12C=COCO2
| 204.203
| 42.9198
| 0.1169
| 5
| 0
| 21
| 61.83
|
C=CN1C=C(N=N1)S(=O)(=O)N1CC1
|
C=Cn1cc(S(=O)(=O)N2CC2)nn1
| false
|
CCC1CCC(C(C)(C)C2CC2)C1
|
O=S(=O)(c1c[nH]nn1)N1CC1
| 200.223
| 45.1678
| -0.6171
| 5
| 0
| 21
| 67.86
|
CN=CN1OS(=O)(=O)C2(CC2)C=C1
|
CN=CN1C=CC2(CC2)S(=O)(=O)O1
| false
|
CCCC1CCC2(CC2)C(C)(C)C1
|
O=S1(=O)ONC=CC12CC2
| 202.235
| 47.3648
| 0.2678
| 4
| 0
| 23
| 58.97
|
S=C1NCCC=NNCCCON1
|
S=C1NCCC=NNCCCON1
| true
|
CC1CCCCCCCCCCC1
|
S=C1NCCC=NNCCCON1
| 202.283
| 55.4171
| -0.2487
| 4
| 3
| 27
| 57.68
|
O=S1(=O)NC2C3C4CC2NC1CC34
|
O=S1(=O)NC2C3CC4C(CC1N3)C42
| false
|
CC1(C)CC2C3CC4C(CC1C3)C24
|
O=S1(=O)NC2C3CC4C(CC1N3)C42
| 200.263
| 46.2592
| -0.7581
| 3
| 2
| 25
| 58.2
|
CC(CN)CCC1=CSN=C1NO
|
CC(CN)CCc1csnc1NO
| false
|
CCC(C)CCC1CCCC1CC
|
c1cnsc1
| 201.295
| 54.0626
| 1.4716
| 5
| 3
| 28
| 71.17
|
O=CC1NC2C1COC1=C2C=NS1
|
O=CC1NC2c3cnsc3OCC12
| false
|
CCC1CC2C3CCCC3CCC12
|
c1nsc2c1C1NCC1CO2
| 196.231
| 46.8277
| 0.3635
| 5
| 1
| 21
| 51.22
|
CC1C2C3CN3C(CS1(=O)=O)C2=C
|
C=C1C2C3CN3C1CS(=O)(=O)C2C
| false
|
CC1C2CC(C)(C)C(C)C1C1CC21
|
C=C1C2CS(=O)(=O)CC1N1CC21
| 199.275
| 50.1608
| 0.0421
| 3
| 0
| 26
| 37.15
|
CC=CS(=O)(=O)C1=C(C)NC(=O)S1
|
CC=CS(=O)(=O)c1sc(=O)[nH]c1C
| false
|
CCCC(C)(C)C1CC(C)CC1C
|
O=c1[nH]ccs1
| 219.287
| 51.6765
| 1.05212
| 4
| 1
| 22
| 67
|
C=CC1NS(=O)(=O)C11OCC=NO1
|
C=CC1NS(=O)(=O)C12OCC=NO2
| false
|
CCC1CC(C)(C)C12CCCCC2
|
O=S1(=O)NCC12OCC=NO2
| 204.207
| 44.3005
| -0.8396
| 5
| 1
| 21
| 76.99
|
CN=C(N1CC1)C1=C(O)OC=C1Cl
|
CN=C(c1c(Cl)coc1O)N1CC1
| false
|
CCC(C1CC1)C1C(C)CCC1C
|
N=C(c1ccoc1)N1CC1
| 200.625
| 49.4168
| 1.3306
| 3
| 1
| 22
| 48.74
|
C=C1C2CC3=NSC=C3N2NC1=N
|
C=C1C(=N)NN2c3csnc3CC12
| false
|
CC1CC2C3CCCC3CC2C1C
|
C=C1C(=N)NN2c3csnc3CC12
| 192.247
| 52.0874
| 0.92587
| 4
| 2
| 21
| 52.01
|
CC(O)C(C=O)C1=CC(N)=C(O)S1
|
CC(O)C(C=O)c1cc(N)c(O)s1
| false
|
CCC(C(C)C)C1CC(C)C(C)C1
|
c1ccsc1
| 201.247
| 50.882
| 0.6992
| 5
| 3
| 24
| 83.55
|
O=CC1=NN=C(S1)C1=CCNC1=O
|
O=Cc1nnc(C2=CCNC2=O)s1
| false
|
CCC1CCC(C2CCCC2C)C1
|
O=C1NCC=C1c1nncs1
| 195.203
| 46.2832
| -0.1362
| 5
| 1
| 18
| 71.95
|
CCNC1=CC=C2C(C)S(=O)(=O)N12
|
CCNc1ccc2n1S(=O)(=O)C2C
| false
|
CCCC1CCC2C(C)C(C)(C)C12
|
O=S1(=O)Cc2cccn21
| 200.263
| 51.3285
| 1.1724
| 4
| 1
| 25
| 51.1
|
CNN=CNC1=CC(N)=C(S1)C=C
|
C=Cc1sc(NC=NNC)cc1N
| false
|
CCCCCC1CC(C)C(CC)C1
|
c1ccsc1
| 196.279
| 59.9968
| 1.5479
| 4
| 3
| 25
| 62.44
|
NCC=C1CNC2=C1SC(CO)=C2
|
NCC=C1CNc2cc(CO)sc21
| false
|
CCCC1CCC2CC(CC)CC12
|
C=C1CNc2ccsc21
| 196.275
| 55.7629
| 1.008
| 4
| 3
| 25
| 58.28
|
CC1=C(N2SN=CC2=O)C(=O)OC1
|
CC1=C(n2sncc2=O)C(=O)OC1
| false
|
CC1CCCC1C1C(C)CCC1C
|
O=C1OCC=C1n1sncc1=O
| 198.203
| 46.223
| 0.0926
| 6
| 0
| 19
| 61.19
|
CC1OC2(CONC(=S)NC12)C=O
|
CC1OC2(C=O)CONC(=S)NC12
| false
|
CCC12CCCC(C)CC1C(C)C2
|
S=C1NOCC2OCC2N1
| 202.235
| 47.9514
| -0.8793
| 4
| 2
| 23
| 59.59
|
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