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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC1(CCON=C1)C1=NN=CS1
|
NCC1(c2nncs2)C=NOCC1
| false
|
CCC1(C2CCCC2)CCCCC1
|
C1=NOCCC1c1nncs1
| 198.251
| 49.7024
| 0.1407
| 6
| 1
| 23
| 73.39
|
OCC12C3CC3CCC1CS2(=O)=O
|
O=S1(=O)CC2CCC3CC3C21CO
| false
|
CCC12C(CCC3CC31)CC2(C)C
|
O=S1(=O)CC2CCC3CC3C21
| 202.275
| 47.9246
| 0.192
| 3
| 1
| 27
| 54.37
|
COCC1C2CNCC2=CS1(=O)=O
|
COCC1C2CNCC2=CS1(=O)=O
| true
|
CCCC1C2CCCC2CC1(C)C
|
O=S1(=O)C=C2CNCC2C1
| 203.263
| 49.0265
| -0.4669
| 4
| 1
| 26
| 55.4
|
C=C1OC2OC3=CC(=O)SN3C2=C1
|
C=C1C=C2C(O1)Oc1cc(=O)sn12
| false
|
CC1CC2CC3CC(C)CC3C2C1
|
C=C1C=C2C(O1)Oc1cc(=O)sn12
| 195.199
| 47.493
| 1.0131
| 5
| 0
| 18
| 40.46
|
CCNCCC1C(O)C1S(O)(=O)=O
|
CCNCCC1C(O)C1S(=O)(=O)O
| false
|
CCCCCC1C(C)C1C(C)(C)C
|
C1CC1
| 209.267
| 47.9941
| -0.7669
| 4
| 3
| 28
| 86.63
|
COC(NN=CS(C)(=O)=O)=CC=O
|
COC(=CC=O)NN=CS(C)(=O)=O
| false
|
CCCC(CC)CCCC(C)(C)C
| 206.223
| 47.6275
| -0.7494
| 6
| 1
| 23
| 84.83
|
|
NCC1CNC(=S)N(O)C2COC12
|
NCC1CNC(=S)N(O)C2COC12
| true
|
CCC1CCC(C)C(C)C2CCC12
|
S=C1NCCC2OCC2N1
| 203.267
| 50.2986
| -1.092
| 4
| 3
| 26
| 70.75
|
CC(=C)C12NC1S(=O)(=O)CNC2=O
|
C=C(C)C12NC1S(=O)(=O)CNC2=O
| false
|
CC(C)C12CC1C(C)(C)CCC2C
|
O=C1NCS(=O)(=O)C2NC12
| 202.235
| 46.3982
| -1.2673
| 4
| 2
| 23
| 85.18
|
CC1=NC(=NN=C)N(S1)C1(C)CC1
|
C=NN=c1nc(C)sn1C1(C)CC1
| false
|
CCCC1CC(C)CC1C1(C)CC1
|
N=c1ncsn1C1CC1
| 196.279
| 52.835
| 1.27832
| 5
| 0
| 25
| 42.54
|
NCCS(=O)(=O)OC1=CCC=CC1
|
NCCS(=O)(=O)OC1=CCC=CC1
| true
|
CCCC(C)(C)CC1CCCCC1
|
C1=CCC=CC1
| 203.263
| 50.3832
| 0.5254
| 4
| 1
| 26
| 69.39
|
CC1OC2=CC(Cl)=C(CO)N2C1=O
|
CC1Oc2cc(Cl)c(CO)n2C1=O
| false
|
CCC1C(C)CC2CC(C)C(C)C21
|
O=C1COc2cccn21
| 201.609
| 46.0813
| 1.0549
| 4
| 1
| 21
| 51.46
|
NC(=S)NC=COCCCCC=C
|
C=CCCCCOC=CNC(N)=S
| false
|
CCCCCCCCCCC(C)C
| 200.307
| 59.0611
| 1.6637
| 2
| 2
| 29
| 47.28
|
|
O=CC1CC(=O)N1C(=S)NCC#C
|
C#CCNC(=S)N1C(=O)CC1C=O
| false
|
CCCCC(C)C1C(C)CC1CC
|
O=C1CCN1
| 196.231
| 50.7487
| -0.7061
| 3
| 1
| 21
| 49.41
|
CC(C)=CC1=C(C)SC2=C1CNC2
|
CC(C)=Cc1c(C)sc2c1CNC2
| false
|
CC(C)CC1C(C)CC2CCCC21
|
c1cc2c(s1)CNC2
| 193.315
| 58.9247
| 3.08292
| 2
| 1
| 28
| 12.03
|
C=C1C=CN(C=O)C(=S)N1OC=O
|
C=C1C=CN(C=O)C(=S)N1OC=O
| true
|
CCCC1C(C)CCC(CC)C1C
|
C=C1C=CNC(=S)N1
| 198.203
| 47.769
| 0.1607
| 4
| 0
| 19
| 49.85
|
NC1=C(SN(OCC=C)C1=N)C=C
|
C=CCOn1sc(C=C)c(N)c1=N
| false
|
CCCCC1CC(CC)C(C)C1C
|
N=c1ccs[nH]1
| 197.263
| 54.3111
| 0.86887
| 5
| 2
| 24
| 64.03
|
CC1CC(C(=O)NC=C)S(=O)(=O)O1
|
C=CNC(=O)C1CC(C)OS1(=O)=O
| false
|
CCCC(C)C1CC(C)CC1(C)C
|
O=S1(=O)CCCO1
| 205.235
| 46.2115
| -0.2467
| 4
| 1
| 24
| 72.47
|
COS(=O)(=O)C(=O)N1C=CC=C1N
|
COS(=O)(=O)C(=O)n1cccc1N
| false
|
CCC(C)(C)C(C)C1CCCC1C
|
c1cc[nH]c1
| 204.207
| 45.5672
| 0.0146
| 6
| 1
| 21
| 91.39
|
CC1ON=C(CS1(=O)=O)C(=C)C#C
|
C#CC(=C)C1=NOC(C)S(=O)(=O)C1
| false
|
CCC(C)C1CCC(C)C(C)(C)C1
|
O=S1(=O)CC=NOC1
| 199.231
| 49.7418
| 0.3228
| 4
| 0
| 22
| 55.73
|
CC1=C(N)C(Cl)=C2C3CC(C=C3)N12
|
Cc1c(N)c(Cl)c2n1C1C=CC2C1
| false
|
CC1C(C)C2C3CCC(C3)C2C1C
|
C1=CC2CC1c1cccn12
| 194.665
| 54.1264
| 2.63032
| 2
| 1
| 24
| 30.95
|
NC(=S)N1C(=C)CCCC=CC1=O
|
C=C1CCCC=CC(=O)N1C(N)=S
| false
|
CC(C)C1C(C)CCCCCC1C
|
C=C1CCCC=CC(=O)N1
| 196.275
| 55.7624
| 1.3124
| 2
| 1
| 25
| 46.33
|
CN1N2C(CN=C2C)C2=C1SC=N2
|
CC1=NCC2c3ncsc3N(C)N12
| false
|
CC1CCC2C3CCCC3C(C)C12
|
C1=NCC2c3ncsc3NN12
| 194.263
| 53.073
| 1.283
| 5
| 0
| 23
| 31.73
|
CC12NC3C=CCOC1C2S3(=O)=O
|
CC12NC3C=CCOC1C2S3(=O)=O
| true
|
CC1(C)C2CCCCC3C1C3(C)C2
|
O=S1(=O)C2C=CCOC3C(N2)C31
| 201.247
| 46.9165
| -0.5736
| 4
| 1
| 24
| 55.4
|
OCCC1=NSC(C=O)=C1CCO
|
O=Cc1snc(CCO)c1CCO
| false
|
CCCC1CCC(CC)C1CCC
|
c1cnsc1
| 201.247
| 49.0811
| 0.0252
| 5
| 2
| 24
| 70.42
|
O=C1CC#CC2=NC(CNN1)=NS2
|
O=C1CC#Cc2nc(ns2)CNN1
| false
|
CC1CCCC2CCC(CCC1)C2
|
O=C1CC#Cc2nc(ns2)CNN1
| 194.219
| 46.3864
| -0.5859
| 5
| 2
| 19
| 66.91
|
CC1(NN(CC2OC12)C(N)=S)C=C
|
C=CC1(C)NN(C(N)=S)CC2OC21
| false
|
CCC1(C)CC(C(C)C)CC2CC21
|
C1NNCC2OC12
| 199.279
| 53.8901
| -0.2377
| 3
| 2
| 26
| 53.82
|
NC1=C2OCCN2S(=O)(=O)C1=CO
|
NC1=C2OCCN2S(=O)(=O)C1=CO
| true
|
CCC1C(C)C2CCCC2C1(C)C
|
C=C1C=C2OCCN2S1(=O)=O
| 204.207
| 43.503
| -0.8108
| 5
| 2
| 21
| 92.86
|
CC1=CSC(CC2(C)OC=CO2)=N1
|
Cc1csc(CC2(C)OC=CO2)n1
| false
|
CC1CCC(CC2(C)CCCC2)C1
|
C1=COC(Cc2nccs2)O1
| 197.259
| 50.27
| 2.22822
| 4
| 0
| 24
| 31.35
|
CC1(CNC1)C=C1CC=CS1(=O)=O
|
CC1(C=C2CC=CS2(=O)=O)CNC1
| false
|
CC1(CC2CCCC2(C)C)CCC1
|
O=S1(=O)C=CCC1=CC1CNC1
| 199.275
| 51.7365
| 0.812
| 3
| 1
| 26
| 46.17
|
OC1C2CC(=O)C(=C)S(=O)(=O)C12O
|
C=C1C(=O)CC2C(O)C2(O)S1(=O)=O
| false
|
CC1CC2C(C)C2(C)C(C)(C)C1C
|
C=C1C(=O)CC2CC2S1(=O)=O
| 204.203
| 42.1304
| -1.433
| 5
| 2
| 21
| 91.67
|
CC1C=C(C)OC2=C(O)C(Cl)=C1O2
|
CC1=CC(C)c2oc(c(O)c2Cl)O1
| false
|
CC1CC(C)C2CC(C1)C(C)C2C
|
C1=COc2ccc(o2)C1
| 200.621
| 48.1828
| 3.0383
| 3
| 1
| 22
| 42.6
|
NC=NC12C=CC(NS1(=O)=O)C2O
|
NC=NC12C=CC(NS1(=O)=O)C2O
| true
|
CCCC12CCC(CC1(C)C)C2C
|
O=S1(=O)NC2C=CC1C2
| 203.223
| 46.4007
| -2.098
| 4
| 3
| 22
| 104.78
|
C=C1OC(=C)C2=C1SN1CCN=C21
|
C=c1oc(=C)c2c1SN1CCN=C21
| false
|
CC1CC(C)C2C1CC1CCCC12
|
C=c1oc(=C)c2c1SN1CCN=C21
| 192.243
| 52.969
| 0.1831
| 4
| 0
| 21
| 28.74
|
N=C1NN=C(CN2CCC2)S1(=O)=O
|
N=C1NN=C(CN2CCC2)S1(=O)=O
| true
|
CC1CCC(CC2CCC2)C1(C)C
|
N=C1NN=C(CN2CCC2)S1(=O)=O
| 202.239
| 48.2742
| -1.04163
| 5
| 2
| 23
| 85.62
|
CC1=C(C(N)=N)C(C(O)=O)=C(C)S1
|
Cc1sc(C)c(C(=O)O)c1C(=N)N
| false
|
CC(C)C1C(C)CC(C)C1C(C)C
|
c1ccsc1
| 198.247
| 51.7684
| 1.34721
| 3
| 3
| 23
| 87.17
|
CC12C3NN=CC13NS(=O)(=O)C2O
|
CC12C3NN=CC31NS(=O)(=O)C2O
| false
|
CC1C(C)(C)CC23CCCC2C13C
|
O=S1(=O)CC2C3NN=CC23N1
| 203.223
| 44.316
| -2.0459
| 5
| 3
| 22
| 90.79
|
CC(CC1CNC1)S(=O)(=O)CC#C
|
C#CCS(=O)(=O)C(C)CC1CNC1
| false
|
CCCC(C)(C)C(C)CC1CCC1
|
C1CNC1
| 201.291
| 53.0585
| 0.0324
| 3
| 1
| 28
| 46.17
|
CC1=CNC(=C1Cl)C1=C(C)NC=C1
|
Cc1c[nH]c(-c2cc[nH]c2C)c1Cl
| false
|
CC1CCC(C2CCCC2C)C1C
|
c1c[nH]c(-c2cc[nH]c2)c1
| 194.665
| 55.0634
| 3.28004
| 0
| 2
| 24
| 31.58
|
CC1CC=C(C)CN(N=C)C(=S)N1
|
C=NN1CC(C)=CCC(C)NC1=S
| false
|
CCC1CC(C)CCC(C)CC1C
|
S=C1NCC=CCCN1
| 197.307
| 59.8247
| 1.517
| 2
| 1
| 28
| 27.63
|
C1OC11COCC=C1C1=CN=CS1
|
C1=C(c2cncs2)C2(COC1)CO2
| false
|
C1CCC(C2CCCCC23CC3)C1
|
C1=C(c2cncs2)C2(COC1)CO2
| 195.243
| 49.593
| 1.3257
| 4
| 0
| 22
| 34.65
|
CN1C=NC(O)=C1NC(=S)N1CC1
|
Cn1cnc(O)c1NC(=S)N1CC1
| false
|
CC(CC1C(C)CCC1C)C1CC1
|
S=C(Nc1cnc[nH]1)N1CC1
| 198.251
| 52.6665
| 0.1381
| 4
| 2
| 23
| 53.09
|
CC1(O)CCC1(C)NS(=O)(=O)C#C
|
C#CS(=O)(=O)NC1(C)CCC1(C)O
| false
|
CCC(C)(C)CC1(C)CCC1(C)C
|
C1CCC1
| 203.263
| 49.1513
| -0.2
| 3
| 2
| 26
| 66.4
|
CN1C(N)=C(Cl)C=C1C(C)(O)C#N
|
Cn1c(C(C)(O)C#N)cc(Cl)c1N
| false
|
CCC(C)(C)C1CC(C)C(C)C1C
|
c1cc[nH]c1
| 199.641
| 50.0192
| 0.99178
| 4
| 2
| 23
| 74.97
|
CS(=O)(=O)C=C(C=CCO)C(N)=O
|
CS(=O)(=O)C=C(C=CCO)C(N)=O
| true
|
CCCCC(CC(C)(C)C)C(C)C
| 205.235
| 48.347
| -1.0513
| 4
| 2
| 24
| 97.46
|
|
NCC1OC1S(=O)(=O)NC1CC1O
|
NCC1OC1S(=O)(=O)NC1CC1O
| true
|
CCC1CC1C(C)(C)CC1CC1C
|
O=S(=O)(NC1CC1)C1CO1
| 208.239
| 44.1827
| -2.2774
| 5
| 3
| 25
| 104.95
|
CC1NCCCOC2=C1SC(=N)N2
|
CC1NCCCOc2[nH]c(=N)sc21
| false
|
CC1CC2CCCCCC(C)C2C1
|
N=c1[nH]c2c(s1)CNCCCO2
| 199.279
| 51.0541
| 0.98877
| 4
| 3
| 26
| 60.9
|
COC1(CC(C1)NC(N)=S)OC=C
|
C=COC1(OC)CC(NC(N)=S)C1
| false
|
CCCC1(CC)CC(CC(C)C)C1
|
C1CCC1
| 202.279
| 53.9651
| 0.4848
| 3
| 2
| 27
| 56.51
|
CC1CC=CCC2=CS(=O)(=O)NC12
|
CC1CC=CCC2=CS(=O)(=O)NC21
| false
|
CC1CCCCC2CC(C)(C)CC12
|
O=S1(=O)C=C2CC=CCCC2N1
| 199.275
| 51.4645
| 1.158
| 2
| 1
| 26
| 46.17
|
CNCC#CC1=C(N)C(Cl)=C(C)N1
|
CNCC#Cc1[nH]c(C)c(Cl)c1N
| false
|
CCCCCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 197.669
| 55.7568
| 1.12962
| 2
| 3
| 25
| 53.84
|
NC(=S)N1CC1(CO)C1C(O)C1O
|
NC(=S)N1CC1(CO)C1C(O)C1O
| true
|
CCC1(C2C(C)C2C)CC1C(C)C
|
C1CC1C1CN1
| 204.251
| 48.8118
| -2.3717
| 4
| 4
| 25
| 89.72
|
CC(CN1N=C2SC=CC2=N1)=NO
|
CC(Cn1nc2ccsc2n1)=NO
| false
|
CCC(C)CC1CC2CCCC2C1
|
c1cc2n[nH]nc2s1
| 196.235
| 50.3005
| 1.3429
| 6
| 1
| 21
| 63.3
|
C=C1C=CC2CNN3C12CS3(=O)=O
|
C=C1C=CC2CNN3C12CS3(=O)=O
| true
|
CC1CCC2CCC3C(C)(C)CC123
|
C=C1C=CC2CNN3C12CS3(=O)=O
| 198.247
| 48.1295
| -0.369
| 3
| 1
| 23
| 49.41
|
CN(C)C1C(C)=NN2N=CC(Cl)=C12
|
CC1=Nn2ncc(Cl)c2C1N(C)C
| false
|
CC(C)C1C(C)CC2CCC(C)C21
|
C1=Nn2nccc2C1
| 198.657
| 52.172
| 1.3768
| 4
| 0
| 24
| 33.42
|
CC(N)C1(N)C(C)CNNS1(=O)=O
|
CC(N)C1(N)C(C)CNNS1(=O)=O
| true
|
CC(C)C1(C)C(C)CCCC1(C)C
|
O=S1(=O)CCCNN1
| 208.287
| 49.79
| -1.9377
| 5
| 4
| 29
| 110.24
|
COC(=NC)N1NCC(=C)NC1=S
|
C=C1CNN(C(=NC)OC)C(=S)N1
| false
|
CCC(CC)C1CCC(C)CC1C
|
C=C1CNNC(=S)N1
| 200.267
| 55.0834
| -0.173
| 4
| 2
| 25
| 48.89
|
ClC1=C(Cl)C(=NN2C=NN=C12)C#C
|
C#Cc1nn2cnnc2c(Cl)c1Cl
| false
|
CCC1CC2CCCC2C(C)C1C
|
c1cnn2cnnc2c1
| 213.027
| 48.737
| 1.4124
| 4
| 0
| 15
| 43.08
|
COCC1=CS(=O)(=O)C(C)(C1)C#C
|
C#CC1(C)CC(COC)=CS1(=O)=O
| false
|
CCCC1CC(C)(C)C(C)(CC)C1
|
O=S1(=O)C=CCC1
| 200.259
| 50.7338
| 0.7271
| 3
| 0
| 25
| 43.37
|
NS(=O)(=O)CC12NC1CCC1OC21
|
NS(=O)(=O)CC12NC1CCC1OC12
| false
|
CC(C)(C)CC12CC1CCC1CC12
|
C1CC2OC2C2NC12
| 204.251
| 45.5239
| -1.4533
| 4
| 2
| 25
| 94.63
|
N=C1N2N=CCCC2C2=C1SC=C2
|
N=C1c2sccc2C2CCC=NN12
| false
|
CC1C2CCCCC2C2CCCC12
|
N=C1c2sccc2C2CCC=NN12
| 191.259
| 53.4537
| 2.20977
| 3
| 1
| 22
| 39.45
|
NCCCC(=CC=C)C1=NC=CS1
|
C=CC=C(CCCN)c1nccs1
| false
|
CCCCC(CCC)C1CCCC1
|
c1cscn1
| 194.303
| 58.5764
| 2.4514
| 3
| 1
| 27
| 38.91
|
CCC1CC2CCC3=C(SN=C3)C12
|
CCC1CC2CCc3cnsc3C12
| false
|
CCC1CC2CCC3CCCC3C12
|
c1nsc2c1CCC1CCC21
| 193.315
| 55.064
| 3.219
| 2
| 0
| 28
| 12.89
|
CC1NC2C3CN3C1S(=O)(=O)C2=C
|
C=C1C2NC(C)C(N3CC23)S1(=O)=O
| false
|
CC1CC2C3CC3C1C(C)(C)C2C
|
C=C1C2NCC(N3CC23)S1(=O)=O
| 200.263
| 48.7275
| -0.7009
| 4
| 1
| 25
| 49.18
|
CN1CCC(=C)OC2=NSC(=N)N12
|
C=C1CCN(C)n2c(nsc2=N)O1
| false
|
CC1CCC(C)C2C(C)CCC2C1
|
C=C1CCNn2c(nsc2=N)O1
| 198.251
| 49.3517
| 0.28807
| 6
| 1
| 23
| 54.14
|
N=C(C1CC=CNS1(=O)=O)N1CC1
|
N=C(C1CC=CNS1(=O)=O)N1CC1
| true
|
CC(C1CC1)C1CCCCC1(C)C
|
N=C(C1CC=CNS1(=O)=O)N1CC1
| 201.251
| 48.9002
| -0.51533
| 3
| 2
| 24
| 73.03
|
CNC(CN)C1CN(N=C)S1(=O)=O
|
C=NN1CC(C(CN)NC)S1(=O)=O
| false
|
CCC(CC)C1CC(CC)C1(C)C
|
O=S1(=O)CCN1
| 206.271
| 50.8649
| -1.8373
| 5
| 2
| 27
| 87.79
|
CC(COS(=O)(=O)C(C)C=O)C=C
|
C=CC(C)COS(=O)(=O)C(C)C=O
| false
|
CCC(C)CCC(C)(C)C(C)CC
| 206.263
| 49.7588
| 0.7423
| 4
| 0
| 27
| 60.44
|
|
CC1CNC2CC2S(=O)(=O)CCN1
|
CC1CNC2CC2S(=O)(=O)CCN1
| true
|
CC1CCCC(C)(C)C2CC2CC1
|
O=S1(=O)CCNCCNC2CC21
| 204.295
| 51.4472
| -0.8766
| 4
| 2
| 29
| 58.2
|
CC1=C(O)C2=C(OC(=C)C3CC23)S1
|
C=C1Oc2sc(C)c(O)c2C2CC12
| false
|
CC1CC2CC(C)C3CC3C2C1C
|
C=C1Oc2sccc2C2CC12
| 194.255
| 51.3368
| 2.77172
| 3
| 1
| 23
| 29.46
|
CC12C(=O)C=CC1=CC(=O)S2(=O)=O
|
CC12C(=O)C=CC1=CC(=O)S2(=O)=O
| true
|
CC1CC2CCC(C)C2(C)C1(C)C
|
O=C1C=CC2=CC(=O)S(=O)(=O)C12
| 198.199
| 44.5618
| -0.2346
| 4
| 0
| 19
| 68.28
|
CC1(N)CNC2C3NC(=S)NCC123
|
CC1(N)CNC2C3NC(=S)NCC231
| false
|
CC1CCC23C(CCC2(C)C)C3C1
|
S=C1NCC23CCNC2C3N1
| 198.295
| 54.3405
| -1.4781
| 3
| 4
| 27
| 62.11
|
CNCC1=C(C=CC=NO)C=NS1
|
CNCc1sncc1C=CC=NO
| false
|
CCCCCC1CCCC1CCC
|
c1cnsc1
| 197.263
| 54.1902
| 1.3357
| 5
| 2
| 24
| 57.51
|
CCN(C=N)C1=CN(C)C(=S)NC1
|
CCN(C=N)C1=CN(C)C(=S)NC1
| true
|
CCC(CC)C1CCC(C)C(C)C1
|
S=C1NC=CCN1
| 198.295
| 57.6104
| 0.57667
| 2
| 2
| 27
| 42.36
|
CC1C2OC3=C(SN=N3)C2OC1=C
|
C=C1OC2c3snnc3OC2C1C
| false
|
CC1CC2C3CCCC3CC2C1C
|
C=C1CC2Oc3nnsc3C2O1
| 196.231
| 46.455
| 1.5202
| 5
| 0
| 21
| 44.24
|
CC12CC(NC1COS2(=O)=O)C=O
|
CC12CC(C=O)NC1COS2(=O)=O
| false
|
CCC1CC2CCC(C)(C)C2(C)C1
|
O=S1(=O)OCC2NCCC21
| 205.235
| 44.6695
| -0.9655
| 5
| 1
| 24
| 72.47
|
O=S1(=O)C=CC#CCC2OC2C=C1
|
O=S1(=O)C=CC#CCC2OC2C=C1
| true
|
CC1(C)CCCCCC2CC2CC1
|
O=S1(=O)C=CC#CCC2OC2C=C1
| 196.227
| 48.2538
| 0.6031
| 3
| 0
| 21
| 46.67
|
CCCC(=O)NC(=S)NC=CCC
|
CCC=CNC(=S)NC(=O)CCC
| false
|
CCCCCC(C)CC(C)CCC
| 200.307
| 58.2154
| 1.7009
| 2
| 2
| 29
| 41.13
|
|
CC1=COCS(=O)(=O)C(C)(O)C1=C
|
C=C1C(C)=COCS(=O)(=O)C1(C)O
| false
|
CC1CCCC(C)(C)C(C)(C)C1C
|
C=C1C=COCS(=O)(=O)C1
| 204.247
| 48.3926
| 0.5574
| 4
| 1
| 25
| 63.6
|
NC(=S)NNCC1=CC(=O)NC1=C
|
C=C1NC(=O)C=C1CNNC(N)=S
| false
|
CC(C)CCCC1CC(C)CC1C
|
C=C1C=CC(=O)N1
| 198.251
| 53.2895
| -1.1059
| 3
| 4
| 23
| 79.18
|
CC1NC2=C(SN=C12)N=CNC=O
|
CC1Nc2c1nsc2N=CNC=O
| false
|
CCCCCC1CCC2C(C)CC12
|
c1snc2c1NC2
| 196.235
| 51.5034
| 1.0354
| 5
| 2
| 21
| 66.38
|
CCC1(C)N(O)C(=NS1(=O)=O)C#N
|
CCC1(C)N(O)C(C#N)=NS1(=O)=O
| false
|
CCC1CC(C)(C)C(C)(CC)C1C
|
O=S1(=O)CNC=N1
| 203.223
| 44.2893
| 0.06928
| 5
| 1
| 22
| 93.76
|
CC1=C(CON1)C(=N)CS(N)(=O)=O
|
CC1=C(C(=N)CS(N)(=O)=O)CON1
| false
|
CC1CCCC1C(C)CC(C)(C)C
|
C1=CNOC1
| 205.239
| 47.4886
| -0.89653
| 5
| 3
| 24
| 105.27
|
ON=C1CCC2=C(N1)SC(=C2)C#N
|
N#Cc1cc2c(s1)NC(=NO)CC2
| false
|
CCC1CCC2CC(CC)CC2C1
|
N=C1CCc2ccsc2N1
| 193.231
| 50.1992
| 1.76558
| 4
| 2
| 20
| 68.41
|
CNC(=NC)C(C)C(O)S(N)(=O)=O
|
CN=C(NC)C(C)C(O)S(N)(=O)=O
| false
|
CCC(CC)C(C)C(C)C(C)(C)C
| 209.271
| 50.6967
| -1.5229
| 4
| 3
| 28
| 104.78
|
|
CC1(C=CC=C1)C(O)S(=O)(=O)NN
|
CC1(C(O)S(=O)(=O)NN)C=CC=C1
| false
|
CCC(C)(C)C(C)C1(C)CCCC1
|
C1=CCC=C1
| 204.251
| 48.6367
| -0.7698
| 4
| 3
| 25
| 92.42
|
OCC1CC1C1OS(=O)(=O)C2NC12
|
O=S1(=O)OC(C2CC2CO)C2NC21
| false
|
CCC1CC1C1CC(C)(C)C2CC12
|
O=S1(=O)OC(C2CC2)C2NC21
| 205.235
| 43.1873
| -1.3587
| 5
| 2
| 24
| 85.54
|
NN=C1C=CC2CNS(=O)(=O)C1C2
|
NN=C1C=CC2CNS(=O)(=O)C1C2
| true
|
CCC1CCC2CCC(C)(C)C1C2
|
N=C1C=CC2CNS(=O)(=O)C1C2
| 201.251
| 49.5799
| -0.8212
| 4
| 2
| 24
| 84.55
|
CN1N=NC2=C1C1=CC(Cl)=CN1C2
|
Cn1nnc2c1-c1cc(Cl)cn1C2
| false
|
CC1CC2CC3CCC(C)C3C2C1
|
c1cc2n(c1)Cc1nn[nH]c1-2
| 194.625
| 48.541
| 1.2987
| 4
| 0
| 20
| 35.64
|
CC1CC1C1OCC(C)NS1(=O)=O
|
CC1COC(C2CC2C)S(=O)(=O)N1
| false
|
CC1CCC(C2CC2C)C(C)(C)C1
|
O=S1(=O)NCCOC1C1CC1
| 205.279
| 48.5285
| 0.3066
| 3
| 1
| 28
| 55.4
|
CC12CS(=O)(=O)OC(=N)NCC1N2
|
CC12CS(=O)(=O)OC(=N)NCC1N2
| true
|
CC1CCC2CC2(C)CC(C)(C)C1
|
N=C1NCC2NC2CS(=O)(=O)O1
| 205.239
| 45.9299
| -1.39873
| 5
| 3
| 24
| 101.19
|
C=C1OCOC1C1=CSC=C1C=O
|
C=C1OCOC1c1cscc1C=O
| false
|
CCC1CCCC1C1CCCC1C
|
C=C1OCOC1c1ccsc1
| 196.227
| 48.6245
| 2.1197
| 4
| 0
| 21
| 35.53
|
CC(CCO)(NNS(N)(=O)=O)C#N
|
CC(C#N)(CCO)NNS(N)(=O)=O
| false
|
CCCC(C)(CC)CCC(C)(C)C
| 208.243
| 45.0994
| -2.05122
| 5
| 4
| 25
| 128.24
|
|
CCC1=NC(C)=C(Cl)C(=NO)N=C1
|
CCc1cnc(=NO)c(Cl)c(C)n1
| false
|
CCC1CCC(CC)C(C)C(C)C1
|
N=c1ccnccn1
| 199.641
| 48.5065
| 1.29072
| 4
| 1
| 23
| 58.37
|
CN1OCC2=C(SC=C2C)C1=NN
|
Cc1csc2c1CON(C)C2=NN
| false
|
CCC1C(C)CCC2C(C)CCC12
|
N=C1NOCc2ccsc21
| 197.263
| 52.3324
| 1.05382
| 4
| 1
| 24
| 50.85
|
CC1=C2NC(=N)NN2S(=O)(=O)C1=C
|
C=C1C(C)=C2NC(=N)NN2S1(=O)=O
| false
|
CC1CC2C(C)C(C)C(C)(C)C2C1
|
C=C1C=C2NC(=N)NN2S1(=O)=O
| 200.223
| 46.5969
| -0.58043
| 3
| 3
| 21
| 85.29
|
CC1CCC2(CN(N)S2(=O)=O)NC1
|
CC1CCC2(CN(N)S2(=O)=O)NC1
| true
|
CC1CCC2(CC1)CC(C)C2(C)C
|
O=S1(=O)NCC12CCCCN2
| 205.283
| 48.9449
| -0.7787
| 4
| 2
| 28
| 75.43
|
NN1C2CC2CCNS(=O)(=O)C1=N
|
N=C1N(N)C2CC2CCNS1(=O)=O
| false
|
CC1C2CC2CCCC(C)(C)C1C
|
N=C1NC2CC2CCNS1(=O)=O
| 204.255
| 47.1876
| -1.19153
| 4
| 3
| 25
| 99.28
|
CN(C)C1(C)C(=C)C=CNS1(=O)=O
|
C=C1C=CNS(=O)(=O)C1(C)N(C)C
| false
|
CC(C)C1(C)C(C)CCCC1(C)C
|
C=C1C=CNS(=O)(=O)C1
| 202.279
| 52.4275
| 0.2671
| 3
| 1
| 27
| 49.41
|
CC12ON=CCCC1=COS2(=O)=O
|
CC12ON=CCCC1=COS2(=O)=O
| true
|
CC1(C)CCC2CCCCCC21C
|
O=S1(=O)OC=C2CCC=NOC21
| 203.219
| 45.3038
| 0.7427
| 5
| 0
| 22
| 64.96
|
C=C1CCOS(=O)(=O)C(CO1)C#C
|
C#CC1COC(=C)CCOS1(=O)=O
| false
|
CCC1CCC(C)CCCC1(C)C
|
C=C1CCOS(=O)(=O)CCO1
| 202.231
| 47.2018
| 0.2686
| 4
| 0
| 23
| 52.6
|
CN=C1CS(=O)(=O)C=CNNC=C1
|
CN=C1C=CNNC=CS(=O)(=O)C1
| false
|
CCC1CCCCCCC(C)(C)C1
|
N=C1C=CNNC=CS(=O)(=O)C1
| 201.251
| 51.6972
| -0.4353
| 5
| 2
| 24
| 70.56
|
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