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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NS(=O)(=O)C2=NC=NC2=C1O
|
CC1=NS(=O)(=O)C2=NC=NC2=C1O
| true
|
CC1CC(C)(C)C2CCCC2C1C
|
O=S1(=O)N=CC=C2N=CN=C21
| 199.191
| 47.6106
| 0.0007
| 5
| 1
| 18
| 91.45
|
CC1=CN=C2C(N)CONC(=S)N12
|
Cc1cnc2n1C(=S)NOCC2N
| false
|
CC1CCCC(C)C2C(C)CCC12
|
S=C1NOCCc2nccn21
| 198.251
| 50.9761
| -0.14088
| 5
| 2
| 23
| 65.1
|
CC1NC2=C(C=C(C)S2)C2CCC12
|
Cc1cc2c(s1)NC(C)C1CCC21
| false
|
CC1CC2CC(C)C3CCC3C2C1
|
c1cc2c(s1)NCC1CCC21
| 193.315
| 57.6057
| 3.36412
| 2
| 1
| 28
| 12.03
|
CC12NS(=O)(=O)COCOC1C2N
|
CC12NS(=O)(=O)COCOC1C2N
| true
|
CC1C2CCCCC(C)(C)CC12C
|
O=S1(=O)COCOC2CC2N1
| 208.239
| 44.1279
| -1.6642
| 5
| 2
| 25
| 90.65
|
CC=C1NC(=S)N2C1C(O)C1CN21
|
CC=C1NC(=S)N2C1C(O)C1CN12
| false
|
CCC1CC(C)C2C3CC3C(C)C12
|
C=C1NC(=S)N2C1CC1CN12
| 197.263
| 51.6185
| -0.5774
| 3
| 2
| 24
| 38.51
|
CC=C(C)C(=C)C1=NC(C)=C(C)S1
|
C=C(C(C)=CC)c1nc(C)c(C)s1
| false
|
CCC(C)C(C)C1CC(C)C(C)C1
|
c1cscn1
| 193.315
| 60.053
| 3.73934
| 2
| 0
| 28
| 12.89
|
CNC1C=C(C)N2SC(=O)C(O)=C12
|
CNC1C=C(C)n2sc(=O)c(O)c21
| false
|
CCC1CC(C)C2CC(C)C(C)C12
|
O=c1cc2n(s1)C=CC2
| 198.247
| 51.9915
| 0.7503
| 5
| 2
| 23
| 54.26
|
CN1OC(CN(N)C1=S)C1CCN1
|
CN1OC(C2CCN2)CN(N)C1=S
| false
|
CC1CC(C2CCC2)CC(C)C1C
|
S=C1NCC(C2CCN2)ON1
| 202.283
| 52.5351
| -0.9455
| 4
| 2
| 27
| 53.76
|
S=C1NNC23CCCCCC2C3N1
|
S=C1NNC23CCCCCC2C3N1
| true
|
CC1CCC23CCCCCC2C3C1
|
S=C1NNC23CCCCCC2C3N1
| 197.307
| 55.0991
| 0.67
| 2
| 3
| 28
| 36.09
|
CNNS(=O)(=O)NC1(C)CCNC1
|
CNNS(=O)(=O)NC1(C)CCNC1
| true
|
CCCC(C)(C)CC1(C)CCCC1
|
C1CCNC1
| 208.287
| 50.1426
| -1.7032
| 4
| 4
| 29
| 82.26
|
NC=C1C(NC(=N)S1(=O)=O)=CC#C
|
C#CC=C1NC(=N)S(=O)(=O)C1=CN
| false
|
CCCC1CC(C)C(C)(C)C1CC
|
C=C1NC(=N)S(=O)(=O)C1=C
| 197.219
| 48.9686
| -0.74363
| 4
| 3
| 20
| 96.04
|
CC(C)C(OS(=O)(=O)CO)C1CN1
|
CC(C)C(OS(=O)(=O)CO)C1CN1
| true
|
CCC(C)(C)CC(C(C)C)C1CC1
|
C1CN1
| 209.267
| 47.5073
| -0.721
| 5
| 2
| 28
| 85.54
|
NC1=NC2=C(OCC22CC(=O)O2)S1
|
Nc1nc2c(s1)OCC21CC(=O)O1
| false
|
CC1CC2CCC3(CC(C)C3)C2C1
|
O=C1CC2(COc3scnc32)O1
| 198.203
| 44.4084
| 0.2599
| 6
| 1
| 19
| 74.44
|
CCC1(C)C(CO)N1NS(N)(=O)=O
|
CCC1(C)C(CO)N1NS(N)(=O)=O
| true
|
CCC1C(CC(C)(C)C)C1(C)CC
|
C1CN1
| 209.271
| 47.6517
| -1.4603
| 4
| 3
| 28
| 95.43
|
CC1(C#C)C(O)C=C(C#C)S1(=O)=O
|
C#CC1=CC(O)C(C)(C#C)S1(=O)=O
| false
|
CCC1CC(C)C(C)(CC)C1(C)C
|
O=S1(=O)C=CCC1
| 196.227
| 49.0806
| -0.3153
| 3
| 1
| 21
| 54.37
|
CNCC1(C)NC1(C)CS(O)(=O)=O
|
CNCC1(C)NC1(C)CS(=O)(=O)O
| false
|
CCCC1(C)CC1(C)CC(C)(C)C
|
C1CN1
| 208.283
| 50.288
| -0.7858
| 4
| 3
| 29
| 88.34
|
N1C2C=CC1C2C=CC1=CN=CS1
|
C(=CC1C2C=CC1N2)c1cncs1
| false
|
C1CCC(CCC2C3CCC2C3)C1
|
C(=CC1C2C=CC1N2)c1cncs1
| 190.271
| 54.4897
| 1.6827
| 3
| 1
| 23
| 24.92
|
CNC=C1C(ON=CS1(=O)=O)C#C
|
C#CC1ON=CS(=O)(=O)C1=CNC
| false
|
CCCC1C(CC)CCCC1(C)C
|
C=C1CON=CS1(=O)=O
| 200.219
| 48.2605
| -0.5627
| 5
| 1
| 21
| 67.76
|
CCN=C1SC(NC2CC2)=NN1O
|
CCN=c1sc(NC2CC2)nn1O
| false
|
CCCC1CC(CC2CC2)CC1C
|
N=c1[nH]nc(NC2CC2)s1
| 200.267
| 50.0372
| 0.6768
| 6
| 2
| 25
| 62.44
|
NC1=CSC2=C1NC(=C2)C#CC#C
|
C#CC#Cc1cc2scc(N)c2[nH]1
| false
|
CCCCC1CC2CCC(C)C2C1
|
c1cc2sccc2[nH]1
| 186.239
| 56.2991
| 1.7963
| 2
| 2
| 19
| 41.81
|
NC1C2CNC(=O)C12C1=CC=NS1
|
NC1C2CNC(=O)C12c1ccns1
| false
|
CC1CCC2C(C)C12C1CCCC1
|
O=C1NCC2CC12c1ccns1
| 195.247
| 48.2671
| -0.5322
| 4
| 2
| 22
| 68.01
|
CCC1=CSC2=C1SC(C=C)=C2Cl
|
C=Cc1sc2c(CC)csc2c1Cl
| false
|
CCC1CC2C(CC)CCC2C1C
|
c1cc2sccc2s1
| 228.769
| 64.181
| 4.8216
| 2
| 0
| 22
| 0
|
CC=C(C#C)C(CCO)S(N)(=O)=O
|
C#CC(=CC)C(CCO)S(N)(=O)=O
| false
|
CCCC(C(CC)CC)C(C)(C)C
| 203.263
| 51.188
| -0.3946
| 3
| 2
| 26
| 80.39
|
|
CN1N=CC2(C)C(NS(C)(=O)=O)C12
|
CN1N=CC2(C)C(NS(C)(=O)=O)C12
| true
|
CC1CCC2(C)C(CC(C)(C)C)C12
|
C1=NNC2CC12
| 203.267
| 49.9175
| -0.7761
| 4
| 1
| 26
| 61.77
|
C=C1C=NOC2C(NS2(=O)=O)C1=O
|
C=C1C=NOC2C(NS2(=O)=O)C1=O
| true
|
CC1CCCC2C(CC2(C)C)C1C
|
C=C1C=NOC2C(NS2(=O)=O)C1=O
| 202.191
| 43.3555
| -1.2446
| 5
| 1
| 19
| 84.83
|
CC1=C(Cl)C=CN1C1=CCC(=O)O1
|
Cc1c(Cl)ccn1C1=CCC(=O)O1
| false
|
CC1CCC(C2CCC(C)C2C)C1
|
O=C1CC=C(n2cccc2)O1
| 197.621
| 49.161
| 2.19522
| 3
| 0
| 21
| 31.23
|
CCCC(=N)N(C)C(=S)NCC=O
|
CCCC(=N)N(C)C(=S)NCC=O
| true
|
CCCCC(C)C(C)C(C)CCC
| 201.295
| 57.0624
| 0.76897
| 3
| 2
| 28
| 56.19
|
|
CC1=C(OCC11CNS1(=O)=O)C#C
|
C#CC1=C(C)C2(CNS2(=O)=O)CO1
| false
|
CCC1CCC2(CCC2(C)C)C1C
|
O=S1(=O)NCC12C=COC2
| 199.231
| 47.1385
| -0.4044
| 3
| 1
| 22
| 55.4
|
CC1OC2CCC3=C(SN=N3)C2O1
|
CC1OC2CCc3nnsc3C2O1
| false
|
CC1CC2CCC3CCCC3C2C1
|
C1OC2CCc3nnsc3C2O1
| 198.247
| 46.391
| 1.2868
| 5
| 0
| 23
| 44.24
|
CC1C(=C)CN(CS1(=O)=O)NC=O
|
C=C1CN(NC=O)CS(=O)(=O)C1C
| false
|
CCCC1CC(C)C(C)C(C)(C)C1
|
C=C1CNCS(=O)(=O)C1
| 204.251
| 48.2945
| -0.72
| 4
| 1
| 25
| 66.48
|
CC=C(C)CCC1=C(O)SC=C1C
|
CC=C(C)CCc1c(C)csc1O
| false
|
CCC(C)CCC1C(C)CCC1C
|
c1ccsc1
| 196.315
| 58.4728
| 3.66092
| 2
| 1
| 29
| 20.23
|
CCN1C(C)C(C)C=NNS1(=O)=O
|
CCN1C(C)C(C)C=NNS1(=O)=O
| true
|
CCC1C(C)C(C)CCCC1(C)C
|
O=S1(=O)NCCC=NN1
| 205.283
| 51.5535
| 0.1667
| 3
| 1
| 28
| 61.77
|
CC1C(OCC=C)C1C1=NN=NS1
|
C=CCOC1C(C)C1c1nnns1
| false
|
CCCCC1C(C)C1C1CCCC1
|
C1CC1c1nnns1
| 197.263
| 49.546
| 1.2376
| 5
| 0
| 24
| 47.9
|
O=S1(=O)NC2C3C2C11CCC3OC1
|
O=S1(=O)NC2C3C4CCC1(CO4)C23
| false
|
CC1(C)CC2C3C4CCC1(CC4)C23
|
O=S1(=O)NC2C3C4CCC1(CO4)C23
| 201.247
| 44.5285
| -0.5346
| 3
| 1
| 24
| 55.4
|
NC1=C2C(=O)CC2=C(NC2CC2)S1
|
Nc1sc(NC2CC2)c2c1C(=O)C2
| false
|
CC1CC(CC2CC2)C2CC(C)C12
|
O=C1Cc2c1csc2NC1CC1
| 194.259
| 53.4106
| 1.6434
| 4
| 2
| 23
| 55.12
|
CC1OCCNC(=S)N2OCC1=C2
|
CC1OCCNC(=S)N2C=C1CO2
| false
|
CC1CCCCC(C)C2CCC1C2
|
S=C1NCCOCC2=CN1OC2
| 200.263
| 51.8887
| 0.4107
| 3
| 1
| 25
| 33.73
|
OC1(CNC(=N)C1)C1=C(Cl)C=NS1
|
N=C1CC(O)(c2sncc2Cl)CN1
| false
|
CC1CCC(C)(C2CCCC2C)C1
|
N=C1CC(c2ccns2)CN1
| 217.681
| 51.3672
| 0.95467
| 4
| 3
| 21
| 69
|
NC(=N)C1=C(N=C(S1)C1CC1)C#C
|
C#Cc1nc(C2CC2)sc1C(=N)N
| false
|
CCC1CC(C2CC2)CC1C(C)C
|
c1csc(C2CC2)n1
| 191.259
| 53.0401
| 1.28587
| 3
| 2
| 22
| 62.76
|
CN1SC2=NC3=C(OC=C3)C2=C1O
|
Cn1sc2nc3ccoc3c-2c1O
| false
|
CC1CC2CC3CCCC3C2C1C
|
c1cc2nc3s[nH]cc-3c2o1
| 194.215
| 49.1438
| 2.0382
| 5
| 1
| 19
| 51.19
|
OC(C=CC1=NSN=C1)C(=O)C#N
|
N#CC(=O)C(O)C=Cc1cnsn1
| false
|
CCC(C)C(C)CCC1CCCC1
|
c1cnsn1
| 195.203
| 45.5698
| 0.00488
| 6
| 1
| 18
| 86.87
|
NC1=C(CO)C2=C(CCNC=N2)S1
|
Nc1sc2c(c1CO)N=CNCC2
| false
|
CCC1C(C)CC2CCCCCC21
|
C1=Nc2ccsc2CCN1
| 197.263
| 54.5129
| 0.6281
| 5
| 3
| 24
| 70.64
|
CNCC1OC(CCCO)S1(=O)=O
|
CNCC1OC(CCCO)S1(=O)=O
| true
|
CCCCC1CC(CCC)C1(C)C
|
O=S1(=O)COC1
| 209.267
| 47.8273
| -0.9245
| 5
| 2
| 28
| 75.63
|
CC1(CS(=O)(=O)O1)C1CNCCN1
|
CC1(C2CNCCN2)CS(=O)(=O)O1
| false
|
CC1(C)CC(C)(C2CCCCC2)C1
|
O=S1(=O)CC(C2CNCCN2)O1
| 206.267
| 47.9372
| -1.3335
| 5
| 2
| 27
| 67.43
|
CC1CNC2C(O)C2NS(=O)(=O)C1
|
CC1CNC2C(O)C2NS(=O)(=O)C1
| true
|
CC1CCC2C(C)C2CC(C)(C)C1
|
O=S1(=O)CCCNC2CC2N1
| 206.267
| 47.672
| -1.7432
| 4
| 3
| 27
| 78.43
|
CC(N)C(CC1=NSN=N1)=C(C)C
|
CC(C)=C(Cc1nnsn1)C(C)N
| false
|
CC(C)C(CC1CCCC1)C(C)C
|
c1nnsn1
| 198.295
| 53.4314
| 1.1592
| 5
| 1
| 27
| 64.69
|
CC1=NSC2=C(C)C=C(N12)[N+]([O-])=O
|
Cc1cc([N+](=O)[O-])n2c(C)nsc12
| false
|
CC(C)C1CC(C)C2CCC(C)C12
|
c1cc2sncn2c1
| 197.219
| 49.1974
| 1.92084
| 5
| 0
| 20
| 60.44
|
OC1C2CC3=C(SC4=C3ON=N4)C12
|
OC1C2Cc3c(sc4nnoc34)C12
| false
|
CC1C2CC3C4CCCC4CC3C12
|
C1c2c(sc3nnoc23)C2CC12
| 194.215
| 45.6228
| 0.9147
| 5
| 1
| 19
| 59.15
|
CCC(=CC=CC#C)C1=CN=NS1
|
C#CC=CC=C(CC)c1cnns1
| false
|
CCCCCC(CC)C1CCCC1
|
c1csnn1
| 190.271
| 56.15
| 2.5209
| 3
| 0
| 23
| 25.78
|
CC1=CC2C=C3NC(=S)NC3C2C1
|
CC1=CC2C=C3NC(=S)NC3C2C1
| true
|
CC1CC2CC3CC(C)CC3C2C1
|
S=C1NC2=CC3C=CCC3C2N1
| 192.287
| 56.0944
| 1.3126
| 1
| 2
| 25
| 24.06
|
NC(=N)C1C2NCC3=C(SC=N3)C12
|
N=C(N)C1C2NCc3ncsc3C21
| false
|
CC(C)C1C2CCC3CCCC3C21
|
c1nc2c(s1)C1CC1NC2
| 194.263
| 50.8868
| 0.26427
| 4
| 3
| 23
| 74.79
|
COC1=CC2=CCC=C2NS1(=O)=O
|
COC1=CC2=CCC=C2NS1(=O)=O
| true
|
CCC1CC2CCCC2CC1(C)C
|
O=S1(=O)C=CC2=CCC=C2N1
| 199.231
| 47.9305
| 0.6212
| 3
| 1
| 22
| 55.4
|
CCCC1=C(SC(S1)=NN)C1CO1
|
CCCc1sc(=NN)sc1C1CO1
| false
|
CCCC1CC(CC)CC1C1CC1
|
N=c1scc(C2CO2)s1
| 216.331
| 54.6344
| 1.6078
| 5
| 1
| 25
| 50.91
|
CNC1(C)C2OC2C2OC2S1(=O)=O
|
CNC1(C)C2OC2C2OC2S1(=O)=O
| true
|
CCC1(C)C2CC2C2CC2C1(C)C
|
O=S1(=O)CC2OC2C2OC21
| 205.235
| 43.7065
| -1.1573
| 5
| 1
| 24
| 71.23
|
CCNCC1C(=O)NC2=C1C=CS2
|
CCNCC1C(=O)Nc2sccc21
| false
|
CCCCC1C(C)CC2CCCC21
|
O=C1Cc2ccsc2N1
| 196.275
| 54.2334
| 1.3933
| 3
| 2
| 25
| 41.13
|
CC=CS(=O)(=O)C(=O)OC1COC1
|
CC=CS(=O)(=O)C(=O)OC1COC1
| true
|
CCCC(C)(C)C(C)CC1CCC1
|
C1COC1
| 206.219
| 44.8218
| 0.4702
| 5
| 0
| 23
| 69.67
|
CN=CN1CC(C(C)C)N(C)C1=S
|
CN=CN1CC(C(C)C)N(C)C1=S
| true
|
CCCC1CC(C(C)C)C(C)C1C
|
S=C1NCCN1
| 199.323
| 60.109
| 1.2014
| 2
| 0
| 30
| 18.84
|
CC1=C2C(OC(=C)C2(C)C=O)=NS1
|
C=C1Oc2nsc(C)c2C1(C)C=O
| false
|
CCC1(C)C(C)CC2CCC(C)C21
|
C=C1Cc2csnc2O1
| 195.243
| 50.035
| 1.81422
| 4
| 0
| 22
| 39.19
|
CC1(C)NS(=O)(=O)C1CNC(N)=S
|
CC1(C)NS(=O)(=O)C1CNC(N)=S
| true
|
CC(C)CCC1C(C)(C)CC1(C)C
|
O=S1(=O)CCN1
| 223.323
| 54.7106
| -1.1002
| 3
| 3
| 26
| 84.22
|
CC1=NC2=C(O1)C=C(S2)C(O)CN
|
Cc1nc2sc(C(O)CN)cc2o1
| false
|
CCC(C)C1CC2CC(C)CC2C1
|
c1nc2sccc2o1
| 198.247
| 50.6372
| 1.18982
| 5
| 2
| 23
| 72.28
|
OC12COCCC1N1SC(=N)N=C21
|
N=c1nc2n(s1)C1CCOCC21O
| false
|
CC1CC2C3CCCCC3(C)C2C1
|
N=c1nc2n(s1)C1CCOCC21
| 199.235
| 44.3285
| -0.41333
| 6
| 2
| 22
| 71.13
|
CCC1=CSC=C1C#CC#CCO
|
CCc1cscc1C#CC#CCO
| false
|
CCCCCCC1CCCC1CC
|
c1ccsc1
| 190.267
| 55.4368
| 1.6577
| 2
| 1
| 23
| 20.23
|
NC=NC1=C(O)SC(NCC=O)=C1
|
NC=Nc1cc(NCC=O)sc1O
| false
|
CCCCC1CC(C)C(CCC)C1
|
c1ccsc1
| 199.235
| 52.8769
| 0.683
| 5
| 3
| 22
| 87.71
|
CNC(=S)N1OCC2C1C2C(C)=O
|
CNC(=S)N1OCC2C(C(C)=O)C21
| false
|
CCC(C)C1CCC2C(C(C)C)C12
|
C1ONC2CC12
| 200.263
| 50.8977
| -0.0585
| 3
| 1
| 25
| 41.57
|
C=CC12CS(=O)(=O)C1NC(C2)C=O
|
C=CC12CC(C=O)NC1S(=O)(=O)C2
| false
|
CCC1CC2C(C)(C)CC2(CC)C1
|
O=S1(=O)CC2CCNC21
| 201.247
| 47.8095
| -0.5259
| 4
| 1
| 24
| 63.24
|
CS(=O)(=O)C1=CC(=NN=N1)C1CN1
|
CS(=O)(=O)c1cc(C2CN2)nnn1
| false
|
CC(C)(C)C1CCCC(C2CC2)C1
|
c1cc(C2CN2)nnn1
| 200.223
| 43.6805
| -1.0806
| 6
| 1
| 21
| 94.75
|
CCC1CC(=C)CN1C1=CSC=N1
|
C=C1CC(CC)N(c2cscn2)C1
| false
|
CCC1CC(C)CC1C1CCCC1
|
C=C1CCN(c2cscn2)C1
| 194.303
| 57.296
| 2.688
| 3
| 0
| 27
| 16.13
|
CCC#CCN=CN1SC=NC1=O
|
CCC#CCN=Cn1scnc1=O
| false
|
CCCCCCCC1CCCC1C
|
O=c1ncs[nH]1
| 195.247
| 53.198
| 0.5946
| 5
| 0
| 22
| 47.25
|
CC(N)CC(C)(C)OC1=CSC=N1
|
CC(N)CC(C)(C)Oc1cscn1
| false
|
CC(C)CC(C)(C)CC1CCCC1
|
c1cscn1
| 200.307
| 55.0874
| 2.0378
| 4
| 1
| 29
| 48.14
|
O=CN1C2C3CC3(C=O)S(=O)(=O)C12
|
O=CN1C2C3CC3(C=O)S(=O)(=O)C21
| false
|
CCC1C2C1C(C)(C)C1(CC)CC21
|
O=S1(=O)C2CC2C2NC21
| 201.203
| 41.3008
| -1.4609
| 4
| 0
| 20
| 71.29
|
CCOS(=O)(=O)C1=CN2CC2(C)C1
|
CCOS(=O)(=O)C1=CN2CC2(C)C1
| true
|
CCCC(C)(C)C1CC2CC2(C)C1
|
C1=CN2CC2C1
| 203.263
| 48.3568
| 0.6721
| 4
| 0
| 26
| 46.38
|
C=CC1N(C=O)C(C2CN2)S1(=O)=O
|
C=CC1N(C=O)C(C2CN2)S1(=O)=O
| true
|
CCC1C(CC)C(C)(C)C1C1CC1
|
O=S1(=O)CNC1C1CN1
| 202.235
| 46.3865
| -1.3168
| 4
| 1
| 23
| 76.39
|
CNC(=S)N1N=CCCC1=CCO
|
CNC(=S)N1N=CCCC1=CCO
| true
|
CCCC1CCCCC1C(C)CC
|
C=C1CCC=NN1
| 199.279
| 56.3915
| 0.4485
| 3
| 2
| 26
| 47.86
|
CC1OC2C(O1)=C(C)C1=C2C=NS1
|
CC1=C2OC(C)OC2c2cnsc21
| false
|
CC1CC2C(C)C3CCCC3C2C1
|
C1=C2OCOC2c2cnsc21
| 195.243
| 49.081
| 2.3216
| 4
| 0
| 22
| 31.35
|
CNNS(=O)(=O)C1(CNC1C)C#C
|
C#CC1(S(=O)(=O)NNC)CNC1C
| false
|
CCCC(C)(C)C1(CC)CCC1C
|
C1CNC1
| 203.267
| 50.1439
| -1.5961
| 4
| 3
| 26
| 70.23
|
C1C2NC3=CSC=C3C3NCC2C13
|
c1scc2c1NC1CC3C2NCC13
| false
|
C1CC2CC3CC4C3CCC4C2C1
|
c1scc2c1NC1CC3C2NCC13
| 192.287
| 54.0704
| 1.8226
| 3
| 2
| 25
| 24.06
|
O=S1(=O)CC(O1)C1CC11CC=NO1
|
O=S1(=O)CC(C2CC23CC=NO3)O1
| false
|
CC1(C)CC(C2CC23CCCC3)C1
|
O=S1(=O)CC(C2CC23CC=NO3)O1
| 203.219
| 43.6918
| -0.1202
| 5
| 0
| 22
| 64.96
|
O=C1SN2C=C(OC2=N1)C=CC#N
|
N#CC=Cc1cn2sc(=O)nc2o1
| false
|
CCCCC1CC2CC(C)CC2C1
|
O=c1nc2occn2s1
| 193.187
| 46.252
| 0.88578
| 6
| 0
| 16
| 71.3
|
C=CC1=COCC=NOS(=O)(=O)C1
|
C=CC1=COCC=NOS(=O)(=O)C1
| true
|
CCC1CCCCCCC(C)(C)C1
|
O=S1(=O)CC=COCC=NO1
| 203.219
| 47.5958
| 0.4187
| 5
| 0
| 22
| 64.96
|
CC1CC#CC2CN2C(=S)NN=C1
|
CC1C=NNC(=S)N2CC2C#CC1
| false
|
CC1CCCC(C)C2CC2CCC1
|
S=C1NN=CCCC#CC2CN12
| 193.275
| 56.2767
| 0.5741
| 2
| 1
| 24
| 27.4
|
ClC1=CC=NC2=C1OC=COC2=O
|
O=C1OC=COc2c(Cl)ccnc21
| false
|
CC1CCCC2C(C)CCCCC12
|
O=C1OC=COc2cccnc21
| 197.577
| 44.4305
| 1.7554
| 4
| 0
| 17
| 48.42
|
CC1N(C1(C)C(=O)NO)S(N)(=O)=O
|
CC1N(S(N)(=O)=O)C1(C)C(=O)NO
| false
|
CCC(C)C1(C)C(C)C1C(C)(C)C
|
C1CN1
| 209.227
| 42.7424
| -1.8419
| 4
| 3
| 24
| 112.5
|
CC1(N)CC2C1C(=N)N(O)S2(=O)=O
|
CC1(N)CC2C1C(=N)N(O)S2(=O)=O
| true
|
CC1C2C(CC2(C)C)C(C)(C)C1C
|
N=C1NS(=O)(=O)C2CCC12
| 205.239
| 44.7594
| -0.89583
| 5
| 3
| 24
| 107.48
|
CC1(O)CC2=C3C(Cl)=CNC3=C1O2
|
CC1(O)Cc2oc1c1[nH]cc(Cl)c21
| false
|
CC1CCC2C1C1CC2C(C)(C)C1
|
c1cc2c3oc(c2[nH]1)CC3
| 197.621
| 48.8495
| 2.1779
| 2
| 2
| 21
| 49.16
|
CC=C(C)C1=C(N=NS1)C(N)CO
|
CC=C(C)c1snnc1C(N)CO
| false
|
CCC(C)C1CCCC1C(C)CC
|
c1csnn1
| 199.279
| 53.2482
| 0.9534
| 5
| 2
| 26
| 72.03
|
C1CC2C(N1)=NC=CC1=C2C=NS1
|
C1=Cc2sncc2C2CCNC2=N1
| false
|
C1CC2CCCC2C2CCCC2C1
|
C1=Cc2sncc2C2CCNC2=N1
| 191.259
| 53.9437
| 1.6028
| 4
| 1
| 22
| 37.28
|
CC1C(N)C=C2OC3=CSC=C3C12
|
CC1C(N)C=C2Oc3cscc3C21
| false
|
CC1CC2CC3CCCC3C2C1C
|
C1=C2Oc3cscc3C2CC1
| 193.271
| 52.9104
| 2.085
| 3
| 1
| 24
| 35.25
|
O=CNC(=S)N1C=NC2CC12C#C
|
C#CC12CC1N=CN2C(=S)NC=O
| false
|
CCCC(C)C1CCC2CC21CC
|
C1=NC2CC2N1
| 193.231
| 52.0977
| -0.4945
| 3
| 1
| 20
| 44.7
|
NC1=CC=C2SC3=C(NC4CC34)N12
|
Nc1ccc2sc3c(n12)NC1CC31
| false
|
CC1CCC2CC3C4CC4CC3C12
|
c1cc2sc3c(n2c1)NC1CC31
| 191.259
| 54.4551
| 1.8644
| 4
| 2
| 22
| 42.46
|
CNCC1=NC=C(O)N1S(C)(=O)=O
|
CNCc1ncc(O)n1S(C)(=O)=O
| false
|
CCCC1CCC(C)C1C(C)(C)C
|
c1c[nH]cn1
| 205.239
| 46.8973
| -0.8842
| 6
| 2
| 24
| 84.22
|
CC1=NN(C=N)S(=O)(=O)C1=CC=O
|
CC1=NN(C=N)S(=O)(=O)C1=CC=O
| true
|
CCCC1C(C)CC(CC)C1(C)C
|
C=C1C=NNS1(=O)=O
| 201.207
| 46.7985
| -0.30243
| 5
| 1
| 20
| 90.66
|
NC(=C)C1=C(O)C=C(O)C(O)=C1Cl
|
C=C(N)c1c(O)cc(O)c(O)c1Cl
| false
|
CC(C)C1C(C)CC(C)C(C)C1C
|
c1ccccc1
| 201.609
| 49.6678
| 1.3862
| 4
| 4
| 21
| 86.71
|
NN=C1C2=NSC=C2CCC11CC1
|
NN=C1c2nscc2CCC12CC2
| false
|
CCC1C2CCCC2CCC12CC2
|
N=C1c2nscc2CCC12CC2
| 193.275
| 52.8264
| 1.5323
| 4
| 1
| 24
| 51.27
|
NCC1CNS(=O)(=O)C2OC12CN
|
NCC1CNS(=O)(=O)C2OC12CN
| true
|
CCC1CCC(C)(C)C2CC12CC
|
O=S1(=O)NCCC2OC21
| 207.255
| 46.1253
| -2.4519
| 5
| 3
| 26
| 110.74
|
CC1CC2CC(C#N)N2S(=O)(=O)N1
|
CC1CC2CC(C#N)N2S(=O)(=O)N1
| true
|
CCC1CC2CC(C)CC(C)(C)C12
|
O=S1(=O)NCCC2CCN21
| 201.251
| 45.7795
| -0.42052
| 3
| 1
| 24
| 73.2
|
OC1C2CNN=C2C2=CSC(O)=C12
|
Oc1scc2c1C(O)C1CNN=C21
| false
|
CC1CCC2C3CCCC3C(C)C12
|
c1scc2c1CC1CNN=C21
| 196.231
| 48.9733
| 0.4242
| 5
| 3
| 21
| 64.85
|
OC1C2C=NN=C2N2C=CC(Cl)=C12
|
OC1c2c(Cl)ccn2C2=NN=CC21
| false
|
CC1CCC2C3CCCC3C(C)C12
|
C1=NN=C2C1Cc1cccn12
| 195.609
| 49.2168
| 1.0507
| 4
| 1
| 19
| 49.88
|
N=C1N(CC#C)SN=C1CC1CC1
|
C#CCn1snc(CC2CC2)c1=N
| false
|
CCCC1CCC(CC2CC2)C1C
|
N=c1[nH]snc1CC1CC1
| 193.275
| 51.2197
| 1.00977
| 4
| 1
| 24
| 41.67
|
CC(N1CC1C#N)C1=NC(=O)NS1
|
CC(c1nc(=O)[nH]s1)N1CC1C#N
| false
|
CCC1CC1C(C)C1CCC(C)C1
|
O=c1nc(CN2CC2)s[nH]1
| 196.235
| 47.2567
| 0.10018
| 5
| 1
| 21
| 72.55
|
C1OC2COCC2(O1)C1=CSN=N1
|
c1snnc1C12COCC1OCO2
| false
|
C1CCC(C23CCCC2CCC3)C1
|
c1snnc1C12COCC1OCO2
| 200.219
| 43.231
| 0.1365
| 6
| 0
| 21
| 53.47
|
CNC1=C(N)C=C(S1)C(N)C(C)=C
|
C=C(C)C(N)c1cc(N)c(NC)s1
| false
|
CCC1CC(C(C)C(C)C)CC1C
|
c1ccsc1
| 197.307
| 60.0205
| 1.9479
| 4
| 3
| 28
| 64.07
|
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