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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1NC2C3OCC(O3)C2S1(=O)=O
|
CN1NC2C3OCC(O3)C2S1(=O)=O
| true
|
CC1CC2C3CCC(C3)C2C1(C)C
|
O=S1(=O)NNC2C3OCC(O3)C21
| 206.223
| 42.0075
| -1.7415
| 5
| 1
| 23
| 67.87
|
O=C1SNN2C(CC#C)C=NN=C12
|
C#CCC1C=NN=C2C(=O)SNN21
| false
|
CCCC1CCCC2C(C)CCC12
|
O=C1SNN2CC=NN=C12
| 194.219
| 50.7377
| -0.2288
| 6
| 1
| 19
| 57.06
|
CC1C(NS1(=O)=O)C1=CNC=C1O
|
CC1C(c2c[nH]cc2O)NS1(=O)=O
| false
|
CC1CCCC1C1CC(C)(C)C1C
|
O=S1(=O)CC(c2cc[nH]c2)N1
| 202.235
| 46.716
| 0.0829
| 3
| 3
| 23
| 82.19
|
CN(C)C(=O)NOC1=C(N)C=CS1
|
CN(C)C(=O)NOc1sccc1N
| false
|
CC(C)C(C)CCC1CCCC1C
|
c1ccsc1
| 201.251
| 51.5781
| 0.8953
| 4
| 2
| 24
| 67.59
|
CC(C(N)COS(N)(=O)=O)C(C)=C
|
C=C(C)C(C)C(N)COS(N)(=O)=O
| false
|
CC(C)C(C)C(C)CCC(C)(C)C
| 208.283
| 51.0126
| -0.254
| 4
| 2
| 29
| 95.41
|
|
C=C1CC2C(O1)C(=C)C1=C2N=CS1
|
C=C1CC2c3ncsc3C(=C)C2O1
| false
|
CC1CC2C(C)C3CCCC3C2C1
|
C=C1CC2c3ncsc3C(=C)C2O1
| 191.255
| 52.519
| 2.5561
| 3
| 0
| 22
| 22.12
|
CC1CN1C1=CC(Cl)=C(O1)N1CC1
|
CC1CN1c1cc(Cl)c(N2CC2)o1
| false
|
CC1CC1C1CC(C)C(C2CC2)C1
|
c1cc(N2CC2)oc1N1CC1
| 198.653
| 52.739
| 1.9615
| 3
| 0
| 24
| 19.16
|
CCS(=O)(=O)CN=C(NO)C1CN1
|
CCS(=O)(=O)CN=C(NO)C1CN1
| true
|
CCC(CCC(C)(C)CC)C1CC1
|
C1CN1
| 207.255
| 48.4757
| -1.2723
| 5
| 3
| 26
| 100.7
|
C1C=NOC11CN=C2SC=CN2O1
|
C1=CN2OC3(CC=NO3)CN=C2S1
| false
|
C1CC2CCC3(CCCC3)CC2C1
|
C1=CN2OC3(CC=NO3)CN=C2S1
| 197.219
| 48.882
| 0.91
| 6
| 0
| 20
| 46.42
|
CC1=C(Cl)C(C(O)=O)=C(O1)C(N)=N
|
Cc1oc(C(=N)N)c(C(=O)O)c1Cl
| false
|
CC(C)C1CC(C)C(C)C1C(C)C
|
c1ccoc1
| 202.597
| 46.4304
| 1.22369
| 3
| 3
| 20
| 100.31
|
CC1=CC(O)C(CN)N(C1)C(N)=S
|
CC1=CC(O)C(CN)N(C(N)=S)C1
| false
|
CCC1C(C)CC(C)CC1C(C)C
|
C1=CCNCC1
| 201.295
| 56.0976
| -0.8199
| 3
| 3
| 28
| 75.51
|
CC1=CC2=NC(=NO)S(=O)(=O)N2C1
|
CC1=CC2=NC(=NO)S(=O)(=O)N2C1
| true
|
CCC1CC2CC(C)CC2C1(C)C
|
N=C1N=C2C=CCN2S1(=O)=O
| 201.207
| 46.0393
| -0.2646
| 4
| 1
| 20
| 82.33
|
C=NN1CC2ONC(=O)C2S1(=O)=O
|
C=NN1CC2ONC(=O)C2S1(=O)=O
| true
|
CCC1CC2CCC(C)C2C1(C)C
|
O=C1NOC2CNS(=O)(=O)C12
| 205.195
| 41.9785
| -1.954
| 5
| 1
| 20
| 88.07
|
CC1C2=CSN=C2C(C)=NNC1=O
|
CC1=NNC(=O)C(C)c2csnc21
| false
|
CC1CCC(C)C2CCCC2C1C
|
O=C1Cc2csnc2C=NN1
| 195.247
| 50.8827
| 1.1004
| 4
| 1
| 22
| 54.35
|
C#CC1=C2C(=CS1)C1=C2C=CN=N1
|
C#Cc1scc2c1-c1ccnnc1-2
| false
|
CCC1CCC2C3CCCCC3C12
|
c1cc2c(nn1)-c1cscc1-2
| 184.223
| 52.274
| 2.1668
| 3
| 0
| 17
| 25.78
|
S=C1NC=NC=CC2=NOC(N1)=C2
|
S=C1NC=NC=Cc2cc(on2)N1
| false
|
CC1CCCCCC2CCC(C1)C2
|
S=C1NC=NC=Cc2cc(on2)N1
| 194.219
| 53.3854
| 0.9736
| 4
| 2
| 19
| 62.45
|
CC(CC(=O)C#C)C1=CC(C)=CS1
|
C#CC(=O)CC(C)c1cc(C)cs1
| false
|
CCC(C)CC(C)C1CCC(C)C1
|
c1ccsc1
| 192.283
| 55.928
| 2.75242
| 2
| 0
| 25
| 17.07
|
CC(N1CCN=C1)C1=CC(O)=CS1
|
CC(c1cc(O)cs1)N1C=NCC1
| false
|
CC1CCC(C(C)C2CCCC2)C1
|
C1=NCCN1Cc1cccs1
| 196.275
| 54.4638
| 1.8586
| 4
| 1
| 25
| 35.83
|
NC(=N)C1NCC2=CCS(=O)(=O)C12
|
N=C(N)C1NCC2=CCS(=O)(=O)C21
| false
|
CC(C)C1CCC2CCC(C)(C)C21
|
O=S1(=O)CC=C2CNCC21
| 201.251
| 49.3626
| -1.38243
| 4
| 3
| 24
| 96.04
|
O=S1(=O)NCC2(CO1)OCC1NC21
|
O=S1(=O)NCC2(CO1)OCC1NC12
| false
|
CC1(C)CCC2(CCC3CC32)CC1
|
O=S1(=O)NCC2(CO1)OCC1NC12
| 206.223
| 42.2692
| -2.0396
| 5
| 2
| 23
| 86.57
|
CC1CNC(=S)N1CC(=O)CC#C
|
C#CCC(=O)CN1C(=S)NCC1C
| false
|
CCCC(C)CC1C(C)CCC1C
|
S=C1NCCN1
| 196.275
| 55.2257
| 0.1574
| 2
| 1
| 25
| 32.34
|
ONC(=S)N1C=CCC=CS1(=O)=O
|
O=S1(=O)C=CCC=CN1C(=S)NO
| false
|
CCC(C)C1CCCCCC1(C)C
|
O=S1(=O)C=CCC=CN1
| 220.275
| 51.176
| 0.313
| 4
| 2
| 21
| 69.64
|
C=C1CCCCOS(=O)(=O)NOC1
|
C=C1CCCCOS(=O)(=O)NOC1
| true
|
CC1CCCCCC(C)(C)CCC1
|
C=C1CCCCOS(=O)(=O)NOC1
| 207.251
| 46.9505
| 0.5091
| 4
| 1
| 26
| 64.63
|
CC(O)CN=CNC1=C(C)C=CS1
|
Cc1ccsc1NC=NCC(C)O
| false
|
CC(C)CCCCC1CCCC1C
|
c1ccsc1
| 198.291
| 57.7185
| 1.87752
| 3
| 2
| 27
| 44.62
|
N1C=C2N=NC(C3=NSC=C3)C2=C1
|
c1cc(C2N=Nc3c[nH]cc32)ns1
| false
|
C1CCC(C2CCC3CCCC32)C1
|
c1cc(C2N=Nc3c[nH]cc32)ns1
| 190.231
| 49.2657
| 2.6579
| 4
| 1
| 19
| 53.4
|
ON1C2CC(C2)NC(=N)OS1(=O)=O
|
N=C1NC2CC(C2)N(O)S(=O)(=O)O1
| false
|
CC1CC2CC(C2)C(C)C(C)(C)C1
|
N=C1NC2CC(C2)NS(=O)(=O)O1
| 207.211
| 41.3027
| -0.99203
| 5
| 3
| 22
| 102.72
|
CCC=C(C)C1OC=NOS1(=O)=O
|
CCC=C(C)C1OC=NOS1(=O)=O
| true
|
CCCC(C)C1CCCCC1(C)C
|
O=S1(=O)COC=NO1
| 205.235
| 47.4178
| 0.9887
| 5
| 0
| 24
| 64.96
|
CC(N)C1C(C)CC1C1=CSC=N1
|
CC(N)C1C(C)CC1c1cscn1
| false
|
CC(C)C1C(C)CC1C1CCCC1
|
c1nc(C2CCC2)cs1
| 196.319
| 55.7754
| 2.2299
| 3
| 1
| 29
| 38.91
|
OC1C(CN2C(=O)SN=C12)OC=C
|
C=COC1Cn2c(nsc2=O)C1O
| false
|
CCCC1CC2C(C)CCC2C1C
|
O=c1snc2n1CCC2
| 200.219
| 46.4038
| -0.1195
| 6
| 1
| 21
| 64.35
|
COC1=CSN=C1C1CC(C)C=C1
|
COc1csnc1C1C=CC(C)C1
| false
|
CCC1CCCC1C1CCC(C)C1
|
C1=CC(c2ccsn2)CC1
| 195.287
| 54.328
| 2.8313
| 3
| 0
| 26
| 22.12
|
CCC1=C(OC)SC(CNC)=C1N
|
CCc1c(OC)sc(CNC)c1N
| false
|
CCCC1CC(CC)C(CC)C1C
|
c1ccsc1
| 200.307
| 57.4251
| 1.6207
| 4
| 2
| 29
| 47.28
|
CC1=CC2=C(O)SC=C2N2CC2C1
|
CC1=Cc2c(csc2O)N2CC2C1
| false
|
CC1CC2CC2C2CCC(C)C2C1
|
C1=Cc2cscc2N2CC2C1
| 193.271
| 55.3858
| 2.4493
| 3
| 1
| 24
| 23.24
|
OCC1=NC2=C3CCN3SC2=NN1
|
OCC1=NC2=C3CCN3SC2=NN1
| true
|
CCC1CCC2CC3CCC3C2C1
|
C1=NC2=C3CCN3SC2=NN1
| 196.235
| 51.0315
| -0.127
| 6
| 2
| 21
| 60.22
|
O=S1(=O)C2CN2C=C1C1=CN=NS1
|
O=S1(=O)C(c2cnns2)=CN2CC21
| false
|
CC1(C)C(C2CCCC2)CC2CC21
|
O=S1(=O)C(c2cnns2)=CN2CC21
| 215.259
| 47.2998
| -0.0934
| 6
| 0
| 18
| 62.93
|
NCC1=CC(O)C2NNC(=S)NC12
|
NCC1=CC(O)C2NNC(=S)NC12
| true
|
CCC1CC(C)C2CCC(C)CC12
|
S=C1NNC2CC=CC2N1
| 200.267
| 52.7253
| -2.0345
| 4
| 5
| 25
| 82.34
|
CC(O)C(CCN)C1=COC=C1Cl
|
CC(O)C(CCN)c1cocc1Cl
| false
|
CCCC(C(C)C)C1CCCC1C
|
c1ccoc1
| 203.669
| 51.8112
| 1.7462
| 3
| 2
| 27
| 59.39
|
NCCC(CO)(CO)NS(N)(=O)=O
|
NCCC(CO)(CO)NS(N)(=O)=O
| true
|
CCCC(CC)(CC)CC(C)(C)C
| 213.259
| 46.8169
| -3.1483
| 5
| 5
| 28
| 138.67
|
|
CC(=NCC1(C)CO1)N(O)C(N)=S
|
CC(=NCC1(C)CO1)N(O)C(N)=S
| true
|
CC(C)C(C)C(C)CCC1(C)CC1
|
C1CO1
| 203.267
| 52.7439
| 0.1285
| 4
| 2
| 26
| 74.38
|
CC(CNC(N)=S)=CC(=C)C(N)=N
|
C=C(C=C(C)CNC(N)=S)C(=N)N
| false
|
CC(C)CCC(C)CC(C)C(C)C
| 198.295
| 59.5992
| 0.25807
| 2
| 4
| 27
| 87.92
|
|
CS(=O)(=O)C1=COC(=C)C(O)C1=O
|
C=C1OC=C(S(C)(=O)=O)C(=O)C1O
| false
|
CC1CCC(C(C)(C)C)C(C)C1C
|
C=C1CC(=O)C=CO1
| 204.203
| 44.1656
| -0.6537
| 5
| 1
| 21
| 80.67
|
ClC1=C2COC(=O)C=CNC1=NO2
|
O=C1C=CNc2noc(c2Cl)CO1
| false
|
CC1CCCC2CCC(CC1)C2C
|
O=C1C=CNc2cc(on2)CO1
| 200.581
| 44.0717
| 1.3104
| 5
| 1
| 18
| 64.36
|
CC1OC2(COC2)CC2=C1SC=C2
|
CC1OC2(COC2)Cc2ccsc21
| false
|
CC1CC2(CCC2)CC2CCCC12
|
c1cc2c(s1)COC1(COC1)C2
| 196.271
| 51.073
| 2.1508
| 3
| 0
| 25
| 18.46
|
CNC1C2CCS(=O)(=O)C1(O)CN2
|
CNC1C2CCS(=O)(=O)C1(O)CN2
| true
|
CCC1C2CCC(C)(C)C1(C)CC2
|
O=S1(=O)CCC2CC1CN2
| 206.267
| 47.992
| -1.9467
| 5
| 3
| 27
| 78.43
|
CC1=C(C)N=C(O1)C1=CC(=N)SN1
|
Cc1nc(-c2cc(=N)s[nH]2)oc1C
| false
|
CC1CCC(C2CC(C)C(C)C2)C1
|
N=c1cc(-c2ncco2)[nH]s1
| 195.247
| 49.4954
| 1.82751
| 4
| 2
| 22
| 65.67
|
CC1=CCC2C3CC3(C)NC(=S)N12
|
CC1=CCC2C3CC3(C)NC(=S)N12
| true
|
CC1CCC2C1C(C)CC1(C)CC21
|
S=C1NC2CC2C2CC=CN12
| 194.303
| 56.2467
| 1.6312
| 1
| 1
| 27
| 15.27
|
O=C1SN(C=N1)C1CC=CC1C#N
|
N#CC1C=CCC1n1cnc(=O)s1
| false
|
CCC1CCCC1C1CCC(C)C1
|
O=c1ncn(C2CC=CC2)s1
| 193.231
| 48.271
| 0.94558
| 5
| 0
| 20
| 58.68
|
CC1=CNC(=C1)S(=O)(=O)C(=C)C=O
|
C=C(C=O)S(=O)(=O)c1cc(C)c[nH]1
| false
|
CCC(C)C(C)(C)C1CCC(C)C1
|
c1cc[nH]c1
| 199.231
| 47.9195
| 0.80942
| 3
| 1
| 22
| 67
|
N=C1NC2C(OCC3=NSN=C23)=C1
|
N=C1C=C2OCc3nsnc3C2N1
| false
|
CC1CC2CCC3CCCC3C2C1
|
N=C1C=C2OCc3nsnc3C2N1
| 194.219
| 46.3844
| 0.57377
| 5
| 2
| 19
| 70.89
|
NC12CC1OCC1=CN=C(NC2)S1
|
NC12CNc3ncc(s3)COC1C2
| false
|
CC12CCC3CCC(CCC1C2)C3
|
c1nc2sc1COC1CC1CN2
| 197.263
| 50.7161
| 0.555
| 5
| 2
| 24
| 60.17
|
C=COCC1=C(CC2CO2)N=NS1
|
C=COCc1snnc1CC1CO1
| false
|
CCCCC1CCCC1CC1CC1
|
c1snnc1CC1CO1
| 198.247
| 48.339
| 1.1395
| 5
| 0
| 23
| 47.54
|
O=C1NS(=O)(=O)NC=NC1=CC#C
|
C#CC=C1N=CNS(=O)(=O)NC1=O
| false
|
CCCC1CCCC(C)(C)CC1C
|
C=C1N=CNS(=O)(=O)NC1=O
| 199.191
| 45.6062
| -1.504
| 4
| 2
| 18
| 87.63
|
CC(OC(C)=CS(=O)(=O)CO)C=C
|
C=CC(C)OC(C)=CS(=O)(=O)CO
| false
|
CCC(C)CC(C)CC(C)(C)CC
| 206.263
| 50.5066
| 0.8034
| 4
| 1
| 27
| 63.6
|
|
ClC1=C2CCC(CC=C)C(S2)=C1Cl
|
C=CCC1CCc2sc1c(Cl)c2Cl
| false
|
CCCC1CCC2CC1C(C)C2C
|
c1cc2sc1CCC2
| 233.163
| 60.215
| 4.6608
| 1
| 0
| 23
| 0
|
ClC1=CC=C2OC3C=NOC3C2=C1
|
Clc1ccc2c(c1)C1ON=CC1O2
| false
|
CC1CCC2CC3CCCC3C2C1
|
C1=NOC2c3ccccc3OC12
| 195.605
| 48.186
| 2.1581
| 3
| 0
| 19
| 30.82
|
CC=C(CO)OCC1=NSC=C1O
|
CC=C(CO)OCc1nscc1O
| false
|
CCC(CC)CCC1CCCC1C
|
c1cnsc1
| 201.247
| 49.4106
| 1.2614
| 5
| 2
| 24
| 62.58
|
COC1=CSC(C)=C1C1=CCC=C1
|
COc1csc(C)c1C1=CCC=C1
| false
|
CCC1CCC(C)C1C1CCCC1
|
C1=CC(c2ccsc2)=CC1
| 192.283
| 57.342
| 3.40842
| 2
| 0
| 25
| 9.23
|
C=C1CC2=CSC(O2)=NOC2CC12
|
C=C1CC2=CSC(=NOC3CC13)O2
| false
|
CC1CC2CCC(CCC3CC13)C2
|
C=C1CC2=CSC(=NOC3CC13)O2
| 195.243
| 50.931
| 2.2272
| 4
| 0
| 22
| 30.82
|
OC1C2C1C1OC2CC(=C)S1(=O)=O
|
C=C1CC2OC(C3C(O)C23)S1(=O)=O
| false
|
CC1C2C3CC(C)C(C)(C)C(C3)C12
|
C=C1CC2OC(C3CC23)S1(=O)=O
| 202.231
| 44.3246
| -0.3496
| 4
| 1
| 23
| 63.6
|
OC12CNS(=O)(=O)C1C2NCC#C
|
C#CCNC1C2C1(O)CNS2(=O)=O
| false
|
CCCCC1C2C(C)(C)CCC12C
|
O=S1(=O)NCC2CC21
| 202.235
| 46.284
| -2.3759
| 4
| 3
| 23
| 78.43
|
COCCC(=C)C1COS(=O)(=O)N1
|
C=C(CCOC)C1COS(=O)(=O)N1
| false
|
CCCCC(C)C1CCC(C)(C)C1
|
O=S1(=O)NCCO1
| 207.251
| 47.4285
| -0.1877
| 4
| 1
| 26
| 64.63
|
CC1CC2C1NC(=S)NCCC2=C
|
C=C1CCNC(=S)NC2C(C)CC12
| false
|
CC1CCCC(C)C2CC(C)C2C1
|
C=C1CCNC(=S)NC2CCC12
| 196.319
| 58.5524
| 1.435
| 1
| 2
| 29
| 24.06
|
CC1=C2SC=NN2C(C=C)=C1C=C
|
C=Cc1c(C)c2scnn2c1C=C
| false
|
CCC1C(C)C2CCCC2C1CC
|
c1cc2scnn2c1
| 190.271
| 57.988
| 2.99022
| 3
| 0
| 23
| 17.3
|
CC1=CC(CO)=CNS(=O)(=O)CC1
|
CC1=CC(CO)=CNS(=O)(=O)CC1
| true
|
CCC1CCC(C)(C)CCC(C)C1
|
O=S1(=O)CCC=CC=CN1
| 203.263
| 50.4653
| 0.132
| 3
| 2
| 26
| 66.4
|
N=CNC1C(C=O)C1C1=CC=NS1
|
N=CNC1C(C=O)C1c1ccns1
| false
|
CCCC1C(CC)C1C1CCCC1
|
c1cc(C2CC2)sn1
| 195.247
| 50.1164
| 0.62067
| 4
| 2
| 22
| 65.84
|
CCC1(CO1)C(=O)NNC(=S)NC
|
CCC1(C(=O)NNC(=S)NC)CO1
| false
|
CCC(C)CCC(C)C1(CC)CC1
|
C1CO1
| 203.267
| 51.9101
| -0.7095
| 3
| 3
| 26
| 65.69
|
NC1=NC(=CO1)C1=CCNC(=S)N1
|
Nc1nc(C2=CCNC(=S)N2)co1
| false
|
CC1CCCC(C2CCC(C)C2)C1
|
S=C1NCC=C(c2cocn2)N1
| 196.235
| 52.6288
| 0.0754
| 4
| 3
| 21
| 76.11
|
CC1=COCC1(O)C1=NSN=C1N
|
CC1=COCC1(O)c1nsnc1N
| false
|
CC1CCCC1C1(C)CCCC1C
|
C1=CC(c2cnsn2)CO1
| 199.235
| 47.9272
| 0.2419
| 6
| 2
| 22
| 81.26
|
CNC(C)(C=NN)C1=C(C)SN=C1
|
CNC(C)(C=NN)c1cnsc1C
| false
|
CCCC(C)(CC)C1CCCC1C
|
c1cnsc1
| 198.295
| 55.9421
| 0.83062
| 5
| 2
| 27
| 63.3
|
C=C1C=NOS(=O)(=O)C2OC=CC12
|
C=C1C=NOS(=O)(=O)C2OC=CC12
| true
|
CC1CCCC(C)(C)C2CCCC12
|
C=C1C=NOS(=O)(=O)C2OC=CC12
| 201.203
| 45.1398
| 0.3746
| 5
| 0
| 20
| 64.96
|
O=S1(=O)C2CC2C2=NCC3CC3N12
|
O=S1(=O)C2CC2C2=NCC3CC3N21
| false
|
CC1(C)C2CC2C2CCC3CC3C21
|
O=S1(=O)C2CC2C2=NCC3CC3N21
| 198.247
| 46.8508
| -0.1791
| 3
| 0
| 23
| 49.74
|
CC(C=CON1SC(=O)C=N1)C#C
|
C#CC(C)C=COn1ncc(=O)s1
| false
|
CCC(C)CCCC1CCC(C)C1
|
O=c1cn[nH]s1
| 196.231
| 50.091
| 0.5164
| 5
| 0
| 21
| 44.12
|
O=C1C=NN=CC2(CCC2)S1(=O)=O
|
O=C1C=NN=CC2(CCC2)S1(=O)=O
| true
|
CC1CCCCC2(CCC2)C1(C)C
|
O=C1C=NN=CC2(CCC2)S1(=O)=O
| 200.219
| 47.4928
| -0.0793
| 5
| 0
| 21
| 75.93
|
CNC1(CC(=O)C1)C1=C(Cl)C=CS1
|
CNC1(c2sccc2Cl)CC(=O)C1
| false
|
CCC1(C2CCCC2C)CC(C)C1
|
O=C1CC(c2cccs2)C1
| 215.705
| 54.3077
| 2.1791
| 3
| 1
| 23
| 29.1
|
COS(=O)(=O)C1CC(C)C2(CC2)O1
|
COS(=O)(=O)C1CC(C)C2(CC2)O1
| true
|
CCC(C)(C)C1CC(C)C2(CC2)C1
|
C1COC2(C1)CC2
| 206.263
| 46.5478
| 0.8777
| 4
| 0
| 27
| 52.6
|
CCONC(C)=CC1=CC(Cl)=CS1
|
CCONC(C)=Cc1cc(Cl)cs1
| false
|
CCCCC(C)CC1CCC(C)C1
|
c1ccsc1
| 217.721
| 57.7417
| 3.3034
| 3
| 1
| 25
| 21.26
|
N=C(C=O)N1C(=N)COCS1(=O)=O
|
N=C(C=O)N1C(=N)COCS1(=O)=O
| true
|
CCC(C)C1C(C)CCCC1(C)C
|
N=C1COCS(=O)(=O)N1
| 205.195
| 43.0952
| -1.24066
| 6
| 2
| 20
| 111.38
|
CC1=C2C(=NS1)N=CC(Cl)=C2CN
|
Cc1snc2ncc(Cl)c(CN)c12
| false
|
CCC1C(C)CCC2CCC(C)C21
|
c1cnc2nscc2c1
| 213.693
| 55.0534
| 2.11182
| 4
| 1
| 21
| 51.8
|
O=C1CC2C3NC(=S)NC1(C#N)C23
|
N#CC12NC(=S)NC3C(CC1=O)C32
| false
|
CCC12CC(C)CC3C(CC1C)C32
|
O=C1CC2C3NC(=S)NC1C23
| 193.231
| 47.6054
| -0.68612
| 3
| 2
| 20
| 64.92
|
COC(=O)C(C)CS(=O)(=O)NC=C
|
C=CNS(=O)(=O)CC(C)C(=O)OC
| false
|
CCCC(C)(C)CC(C)C(C)CC
| 207.251
| 48.2995
| -0.1416
| 4
| 1
| 26
| 72.47
|
|
CC(=C)CNN1SC(=NC1=N)C#N
|
C=C(C)CNn1sc(C#N)nc1=N
| false
|
CCC1CC(C)C(CCC(C)C)C1
|
N=c1ncs[nH]1
| 195.251
| 49.7154
| 0.41535
| 6
| 2
| 22
| 77.49
|
CN1CC(=N)NCCON(C)C1=S
|
CN1CC(=N)NCCON(C)C1=S
| true
|
CC1CCCCC(C)C(C)C(C)C1
|
N=C1CNC(=S)NOCCN1
| 202.283
| 54.6724
| -0.35303
| 3
| 2
| 27
| 51.59
|
C=CC1=NC=C2OS(=O)(=O)OC2=N1
|
C=Cc1ncc2c(n1)OS(=O)(=O)O2
| false
|
CCC1CCC2CC(C)(C)CC2C1
|
O=S1(=O)Oc2cncnc2O1
| 200.175
| 42.2988
| 0.1356
| 6
| 0
| 17
| 78.38
|
CNC(=S)N1OC(C)C(N)CC1=N
|
CNC(=S)N1OC(C)C(N)CC1=N
| true
|
CCC(C)C1CC(C)C(C)CC1C
|
N=C1CCCON1
| 202.283
| 54.3628
| -0.17893
| 4
| 3
| 27
| 74.37
|
CNN=CC(=O)C(C#C)S(C)(=O)=O
|
C#CC(C(=O)C=NNC)S(C)(=O)=O
| false
|
CCCCC(C)C(CC)C(C)(C)C
| 202.235
| 50.0235
| -1.1929
| 5
| 1
| 23
| 75.6
|
|
CC1(C)CC2=NSC(=NCCN)N12
|
CC1(C)Cc2nsc(=NCCN)n21
| false
|
CCCCC1CCC2CC(C)(C)C12
|
N=c1snc2n1CC2
| 198.295
| 52.6144
| 0.0952
| 5
| 1
| 27
| 56.2
|
CC#CC(N)C1=C(C=CS1)C(C)O
|
CC#CC(N)c1sccc1C(C)O
| false
|
CCCC(C)C1CCCC1C(C)C
|
c1ccsc1
| 195.287
| 55.3312
| 1.8245
| 3
| 2
| 26
| 46.25
|
OC1=C(NNC=O)C(=CS1)N1CC1
|
O=CNNc1c(N2CC2)csc1O
| false
|
CCCCC1C(C)CCC1C1CC1
|
c1cc(N2CC2)cs1
| 199.235
| 51.0192
| 0.3466
| 5
| 3
| 22
| 64.37
|
NC1=C2NC(=N)CCOC2=C(O)S1
|
N=C1CCOc2c(O)sc(N)c2N1
| false
|
CC1CCCC2C(C)CC(C)C2C1
|
N=C1CCOc2cscc2N1
| 199.235
| 51.8576
| 1.20757
| 5
| 4
| 22
| 91.36
|
CN(C(N)=S)C1=C(N=CO1)C(C)=O
|
CC(=O)c1ncoc1N(C)C(N)=S
| false
|
CC(C)C(C)C1CCCC1C(C)C
|
c1cocn1
| 199.235
| 51.6959
| 0.557
| 4
| 1
| 22
| 72.36
|
CCC(C)=CCCOC1=CN=NS1
|
CCC(C)=CCCOc1cnns1
| false
|
CCC(C)CCCCC1CCCC1
|
c1csnn1
| 198.291
| 54.069
| 2.6633
| 4
| 0
| 27
| 35.01
|
CC(C#N)C(C)(O)C1=NSC(C)=C1
|
Cc1cc(C(C)(O)C(C)C#N)ns1
| false
|
CCC(C)C(C)(C)C1CCC(C)C1
|
c1cnsc1
| 196.275
| 51.1988
| 1.8187
| 4
| 1
| 25
| 56.91
|
CC1OC1C12CC1N(O)C(=S)N2O
|
CC1OC1C12CC1N(O)C(=S)N2O
| true
|
CC1CC1C12CC1C(C)C(C)C2C
|
S=C1NC2CC2(C2CO2)N1
| 202.235
| 45.32
| -0.0343
| 4
| 2
| 23
| 59.47
|
CN(N=C)C(=O)S(=O)(=O)CC1CC1
|
C=NN(C)C(=O)S(=O)(=O)CC1CC1
| false
|
CCC(C)C(C)C(C)(C)CC1CC1
|
C1CC1
| 204.251
| 49.2188
| 0.4786
| 4
| 0
| 25
| 66.81
|
NCC(=COC=C)C1=COC(=O)S1
|
C=COC=C(CN)c1coc(=O)s1
| false
|
CCCCC(CC)C1CCC(C)C1
|
O=c1occs1
| 199.231
| 51.1684
| 1.161
| 5
| 1
| 22
| 65.46
|
CC1(CCS(N)(=O)=O)CC(O)C1N
|
CC1(CCS(N)(=O)=O)CC(O)C1N
| true
|
CC1CC(C)(CCC(C)(C)C)C1C
|
C1CCC1
| 208.283
| 49.2974
| -1.2368
| 4
| 3
| 29
| 106.41
|
CCC(N)=C1N=CC=CNS1(=O)=O
|
CCC(N)=C1N=CC=CNS1(=O)=O
| true
|
CCC(C)C1CCCCCC1(C)C
|
C=C1N=CC=CNS1(=O)=O
| 201.251
| 51.1919
| 0.0417
| 4
| 2
| 24
| 84.55
|
CC1(N)COC2=CSN=C2C(=C)C1
|
C=C1CC(C)(N)COc2csnc21
| false
|
CC1CC(C)(C)CCC2CCCC12
|
C=C1CCCOc2csnc21
| 196.275
| 53.8524
| 1.6562
| 4
| 1
| 25
| 48.14
|
CC1(CC=NOC1=O)C1=CSC=C1
|
CC1(c2ccsc2)CC=NOC1=O
| false
|
CC1CCCCC1(C)C1CCCC1
|
O=C1ON=CCC1c1ccsc1
| 195.243
| 50.872
| 1.9385
| 4
| 0
| 22
| 38.66
|
O=C(NNC1CNC1)C1=CC=CS1
|
O=C(NNC1CNC1)c1cccs1
| false
|
CC(CCC1CCC1)C1CCCC1
|
O=C(NNC1CNC1)c1cccs1
| 197.263
| 51.5786
| -0.0457
| 4
| 3
| 24
| 53.16
|
CCC1=NOCS(=O)(=O)C2C1N2C
|
CCC1=NOCS(=O)(=O)C2C1N2C
| true
|
CCC1CCCC(C)(C)C2C(C)C12
|
O=S1(=O)CON=CC2NC21
| 204.251
| 47.9368
| -0.205
| 5
| 0
| 25
| 58.74
|
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