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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCOC1CS(=O)(=O)C1(C)CC=O
|
CCOC1CS(=O)(=O)C1(C)CC=O
| true
|
CCCC1CC(C)(C)C1(C)CCC
|
O=S1(=O)CCC1
| 206.263
| 48.2868
| 0.1676
| 4
| 0
| 27
| 60.44
|
CCS(=O)(=O)NNCC1CCOC1
|
CCS(=O)(=O)NNCC1CCOC1
| true
|
CCC(C)(C)CCCC1CCCC1
|
C1CCOC1
| 208.283
| 49.5252
| -0.5332
| 4
| 2
| 29
| 67.43
|
CN(C=NN=C)C(=S)N(C=C)C=O
|
C=CN(C=O)C(=S)N(C)C=NN=C
| false
|
CCCCC(C)C(C)C(CC)CC
| 198.251
| 56.502
| 0.4489
| 4
| 0
| 23
| 48.27
|
|
CC1(CC=CCNC(=S)N1)C1CN1
|
CC1(C2CN2)CC=CCNC(=S)N1
| false
|
CC1CCCCCC(C)(C2CC2)C1
|
S=C1NCC=CCC(C2CN2)N1
| 197.307
| 57.6891
| 0.1409
| 2
| 3
| 28
| 46
|
CC1C(O)C(NC(N)=S)=CC1=NO
|
CC1C(=NO)C=C(NC(N)=S)C1O
| false
|
CCC1CC(CC(C)C)C(C)C1C
|
N=C1C=CCC1
| 201.251
| 52.3964
| -0.4557
| 4
| 4
| 24
| 90.87
|
NC1=CC2=C(S1)C(O)=CCCNN2
|
Nc1cc2c(s1)C(O)=CCCNN2
| false
|
CC1CC2CCCCCC(C)C2C1
|
C1=Cc2sccc2NNCC1
| 197.263
| 55.5796
| 1.5494
| 5
| 4
| 24
| 70.31
|
CC1OCC(CCO)C(=C)S1(=O)=O
|
C=C1C(CCO)COC(C)S1(=O)=O
| false
|
CCCC1CCC(C)C(C)(C)C1C
|
C=C1CCOCS1(=O)=O
| 206.263
| 48.6666
| 0.2897
| 4
| 1
| 27
| 63.6
|
O=S1(=O)NCC2=C(C=NN2)C1C#N
|
N#CC1c2cn[nH]c2CNS1(=O)=O
| false
|
CCC1C2CCCC2CCC1(C)C
|
O=S1(=O)Cc2cn[nH]c2CN1
| 198.207
| 42.7012
| -0.59262
| 4
| 2
| 19
| 98.64
|
CC1=C(C=CS1)C(=C)CCCC=O
|
C=C(CCCC=O)c1ccsc1C
| false
|
CCCCCC(C)C1CCCC1C
|
c1ccsc1
| 194.299
| 58.005
| 3.43892
| 2
| 0
| 27
| 17.07
|
CNC1C=NOC2=C(O)C(Cl)=C1S2
|
CNC1C=NOc2sc1c(Cl)c2O
| false
|
CCC1CCCC2CC1C(C)C2C
|
C1=NOc2ccc(s2)C1
| 218.665
| 51.9145
| 1.7458
| 5
| 2
| 20
| 53.85
|
COC1=NC(=O)SN1C1CNC1C
|
COc1nc(=O)sn1C1CNC1C
| false
|
CCC1CC(C)CC1C1CCC1C
|
O=c1ncn(C2CNC2)s1
| 201.251
| 49.4277
| -0.1538
| 6
| 1
| 24
| 56.15
|
CC1=CC(N=C1)=C1NC(=S)NC1=C
|
C=c1[nH]c(=S)[nH]c1=C1C=C(C)C=N1
| false
|
CC1CCC(C2CC(C)CC2C)C1
|
C=c1[nH]c(=S)[nH]c1=C1C=CC=N1
| 191.259
| 56.4064
| 0.62149
| 2
| 2
| 22
| 43.94
|
CC1(CCC=O)CC2=CSC=C2O1
|
CC1(CCC=O)Cc2cscc2O1
| false
|
CCCCC1(C)CC2CCCC2C1
|
c1scc2c1CCO2
| 196.271
| 52.354
| 2.4208
| 3
| 0
| 25
| 26.3
|
CC(=C)S(=O)(=O)C1=C2COC2=CS1
|
C=C(C)S(=O)(=O)c1scc2c1CO2
| false
|
CC(C)C(C)(C)C1CCC2CCC21
|
c1scc2c1CO2
| 216.283
| 50.6508
| 1.9478
| 4
| 0
| 21
| 43.37
|
CC(C(=O)C=C)=C(C)C1=NN=NS1
|
C=CC(=O)C(C)=C(C)c1nnns1
| false
|
CCC(C)C(C)C(C)C1CCCC1
|
c1nnns1
| 195.247
| 51.176
| 1.4816
| 5
| 0
| 22
| 55.74
|
CC1=NN2C(=O)C(CC=C)N=C2S1
|
C=CCC1N=C2SC(C)=NN2C1=O
| false
|
CCCC1CC2CC(C)CC2C1C
|
O=C1CN=C2SC=NN12
| 195.247
| 53.583
| 1.2095
| 4
| 0
| 22
| 45.03
|
NC(=S)NNCC1=C(CCC1)C=C
|
C=CC1=C(CNNC(N)=S)CCC1
| false
|
CCC1CCCC1CCCC(C)C
|
C1=CCCC1
| 197.307
| 58.9978
| 0.9907
| 2
| 3
| 28
| 50.08
|
CNC1C2(C)NS(=O)(=O)CC12C#N
|
CNC1C2(C#N)CS(=O)(=O)NC12C
| false
|
CCC1C2(C)CC(C)(C)CC12CC
|
O=S1(=O)CC2CC2N1
| 201.251
| 46.2212
| -1.21032
| 4
| 2
| 24
| 81.99
|
OC12C(C1C(=C)NS2(=O)=O)N1CC1
|
C=C1NS(=O)(=O)C2(O)C1C2N1CC1
| false
|
CC1CC(C)(C)C2(C)C1C2C1CC1
|
C=C1NS(=O)(=O)C2C1C2N1CC1
| 202.235
| 44.9963
| -1.5643
| 4
| 2
| 23
| 69.41
|
S=C1NC(CN1CC#C)C#CC#C
|
C#CC#CC1CN(CC#C)C(=S)N1
| false
|
CCCCC1CC(C)C(CCC)C1
|
S=C1NCCN1
| 188.255
| 56.5367
| -0.1851
| 1
| 1
| 21
| 15.27
|
CC1=CC2=C(SN3CCCN=C23)S1
|
Cc1cc2c(s1)SN1CCCN=C21
| false
|
CC1CC2CC3CCCCC3C2C1
|
c1cc2c(s1)SN1CCCN=C21
| 210.327
| 57.64
| 2.52952
| 4
| 0
| 23
| 15.6
|
OCCN(N=C)C1C=COS1(=O)=O
|
C=NN(CCO)C1C=COS1(=O)=O
| false
|
CCCC(CC)C1CCCC1(C)C
|
O=S1(=O)CC=CO1
| 206.223
| 46.2736
| -0.9039
| 6
| 1
| 23
| 79.2
|
OC1C2CCC(=C)S(=O)(=O)C12C=O
|
C=C1CCC2C(O)C2(C=O)S1(=O)=O
| false
|
CCC12C(C)C1CCC(C)C2(C)C
|
C=C1CCC2CC2S1(=O)=O
| 202.231
| 45.5856
| -0.3629
| 4
| 1
| 23
| 71.44
|
NC1CC1OC=CC1CNC(=S)N1
|
NC1CC1OC=CC1CNC(=S)N1
| true
|
CC1CCC(CCCC2CC2C)C1
|
S=C1NCC(C=COC2CC2)N1
| 199.279
| 54.1298
| -0.5374
| 3
| 3
| 26
| 59.31
|
CC12OC(=O)NC11CCS(=O)(=O)C21
|
CC12OC(=O)NC13CCS(=O)(=O)C32
| false
|
CC1CC2(C)C3C(C)(C)CCC32C1
|
O=C1NC23CCS(=O)(=O)C2C3O1
| 203.219
| 42.9445
| -0.5756
| 4
| 1
| 22
| 72.47
|
CC1CC23C(C=CC2O)N3C(=S)N1
|
CC1CC23C(O)C=CC2N3C(=S)N1
| false
|
CC1CC(C)C2C3CCC(C)C32C1
|
S=C1NCCC23CC=CC2N13
| 196.275
| 53.3175
| 0.0068
| 2
| 2
| 25
| 35.27
|
CC1C2NC3CC(N)=C(C23)S1(=O)=O
|
CC1C2NC3CC(N)=C(C32)S1(=O)=O
| false
|
CC1CC2CC3C2C1C(C)(C)C3C
|
O=S1(=O)CC2NC3CC=C1C32
| 200.263
| 48.4139
| -0.6661
| 4
| 2
| 25
| 72.19
|
CCNC(=S)NC(C)CC(N)CO
|
CCNC(=S)NC(C)CC(N)CO
| true
|
CCCC(C)CC(C)CC(C)CC
| 205.327
| 58.5506
| -0.4314
| 3
| 4
| 32
| 70.31
|
|
CCC1(C)OCCNC2=NSN=C12
|
CCC1(C)OCCNc2nsnc21
| false
|
CCC1(C)CCCCC2CCCC21
|
C1COCc2nsnc2N1
| 199.279
| 51.9937
| 1.6054
| 5
| 1
| 26
| 47.04
|
O=S1(=O)C=CN2C3C4NC4C=CC123
|
O=S1(=O)C=CN2C3C4NC4C=CC321
| false
|
CC1(C)CCC2C3C4CC4CCC231
|
O=S1(=O)C=CN2C3C4NC4C=CC321
| 196.231
| 46.2695
| -0.8233
| 4
| 1
| 21
| 59.09
|
CC1CCON2C(=O)SC=C2C1O
|
CC1CCOn2c(csc2=O)C1O
| false
|
CC1CCCC2C(C)CCC2C1C
|
O=c1scc2n1OCCCC2
| 201.247
| 48.7668
| 0.4116
| 5
| 1
| 24
| 51.46
|
CN=C1C=C(SN1OC(C)=O)C#N
|
CN=c1cc(C#N)sn1OC(C)=O
| false
|
CCC1CC(CC)C(CC(C)C)C1
|
N=c1ccs[nH]1
| 197.219
| 45.772
| -0.07312
| 6
| 0
| 20
| 67.38
|
NN=C1OC(COC2CC2)=C(O)S1
|
NN=c1oc(COC2CC2)c(O)s1
| false
|
CCC1CC(C)C(CCC2CC2)C1
|
N=c1oc(COC2CC2)cs1
| 202.235
| 45.8112
| 0.5001
| 6
| 2
| 23
| 80.98
|
CN(C)C(=N)CS(=O)(=O)C(O)CO
|
CN(C)C(=N)CS(=O)(=O)C(O)CO
| true
|
CCC(C)C(C)(C)CC(C)C(C)C
| 210.255
| 48.2931
| -1.74923
| 5
| 3
| 27
| 101.69
|
|
C=C1C2CS(=O)(=O)C1C1COC1C2
|
C=C1C2CC3OCC3C1S(=O)(=O)C2
| false
|
CC1C2CC3CCC3C1C(C)(C)C2
|
C=C1C2CC3OCC3C1S(=O)(=O)C2
| 200.259
| 48.0518
| 0.3745
| 3
| 0
| 25
| 43.37
|
CCC=CC(C=NN=C)S(C)(=O)=O
|
C=NN=CC(C=CCC)S(C)(=O)=O
| false
|
CCCCC(CCCC)C(C)(C)C
| 202.279
| 56.1038
| 1.0522
| 4
| 0
| 27
| 58.86
|
|
O=C1SN(NC2CCC=C2)SC1=O
|
O=c1sn(NC2C=CCC2)sc1=O
| false
|
CC1CC(CC2CCCC2)CC1C
|
O=c1sn(NC2C=CCC2)sc1=O
| 216.287
| 54.2487
| 0.5936
| 6
| 1
| 21
| 51.1
|
CC1=CCOC=C(C)C2=C1N=CS2
|
CC1=CCOC=C(C)c2scnc21
| false
|
CC1CCCCC(C)C2CCCC12
|
C1=Cc2ncsc2C=COC1
| 193.271
| 55.368
| 2.9374
| 3
| 0
| 24
| 22.12
|
CC(=O)NC(=C)C=CN(N)C(N)=S
|
C=C(C=CN(N)C(N)=S)NC(C)=O
| false
|
CC(C)CC(C)CCC(C)C(C)C
| 200.267
| 54.9085
| -0.4308
| 3
| 3
| 25
| 84.38
|
|
NCC(C#C)C1=CSN=C1C=NO
|
C#CC(CN)c1csnc1C=NO
| false
|
CCCC1CCCC1C(CC)CC
|
c1cnsc1
| 195.247
| 52.1229
| 0.6267
| 5
| 2
| 22
| 71.5
|
CC1(OCC1O)C(N)C1=NN=CS1
|
CC1(C(N)c2nncs2)OCC1O
| false
|
CC1CCC1(C)C(C)C1CCCC1
|
c1nnc(CC2CCO2)s1
| 201.251
| 47.2012
| -0.3123
| 6
| 2
| 24
| 81.26
|
CNCC1CNN=CC1S(N)(=O)=O
|
CNCC1CNN=CC1S(N)(=O)=O
| true
|
CCCC1CCCCC1C(C)(C)C
|
C1=NNCCC1
| 206.271
| 50.8066
| -1.9319
| 5
| 3
| 27
| 96.58
|
CN1C2CC(C2)CC2NC2S1(=O)=O
|
CN1C2CC(CC3NC3S1(=O)=O)C2
| false
|
CC1C2CC(C2)CC2CC2C1(C)C
|
O=S1(=O)NC2CC(C2)CC2NC21
| 202.279
| 48.5235
| -0.2718
| 3
| 1
| 27
| 59.32
|
O=S1(=O)CNN=C2NOC3(CC3)C12
|
O=S1(=O)CNN=C2NOC3(CC3)C21
| false
|
CC1(C)CCCC2CCC3(CC3)C21
|
O=S1(=O)CNN=C2NOC3(CC3)C21
| 203.223
| 44.3312
| -1.2886
| 6
| 2
| 22
| 79.79
|
O=CC=C1C2=C(CS1(=O)=O)C=CO2
|
O=CC=C1c2occc2CS1(=O)=O
| false
|
CCCC1C2CCCC2CC1(C)C
|
C=C1c2occc2CS1(=O)=O
| 198.199
| 45.3728
| 0.7478
| 4
| 0
| 19
| 64.35
|
OCC(C=CC=NO)C1=CC=CS1
|
OCC(C=CC=NO)c1cccs1
| false
|
CCCCCC(CC)C1CCCC1
|
c1ccsc1
| 197.259
| 53.5643
| 1.8402
| 4
| 2
| 24
| 52.82
|
N#CC1=CC2N=C3N=NSN3C2C1
|
N#CC1=CC2N=C3N=NSN3C2C1
| true
|
CCC1CC2CC3CCCC3C2C1
|
C1=CC2N=C3N=NSN3C2C1
| 191.219
| 47.61
| 1.27788
| 6
| 0
| 18
| 64.11
|
O=S1(=O)CN=C2NC3=CSC=C3C12
|
O=S1(=O)CN=C2Nc3cscc3C21
| false
|
CC1(C)CCC2CC3CCCC3C21
|
O=S1(=O)CN=C2Nc3cscc3C21
| 214.271
| 51.9045
| 0.9991
| 5
| 1
| 19
| 58.53
|
OC=C1C=NC=C1C1=CC(=O)SN1
|
O=c1cc(C2=CN=CC2=CO)[nH]s1
| false
|
CCC1CCCC1C1CCC(C)C1
|
C=C1C=NC=C1c1cc(=O)s[nH]1
| 194.215
| 52.1205
| 1.3036
| 4
| 2
| 19
| 65.45
|
OC1=C2CC3C4CC4CN3C2=CS1
|
Oc1scc2c1CC1C3CC3CN21
| false
|
CC1CCC2C1CC1C3CC3CC21
|
c1scc2c1CC1C3CC3CN21
| 193.271
| 52.4188
| 1.8345
| 3
| 1
| 24
| 23.47
|
O=CNN1CC2C3CC3NN2C1=S
|
O=CNN1CC2C3CC3NN2C1=S
| true
|
CCCC1CC2C3CC3CC2C1C
|
S=C1NCC2C3CC3NN12
| 198.251
| 49.1614
| -1.1748
| 3
| 2
| 23
| 47.61
|
NC1=C(Cl)C(=O)NC=C2N=CN=C12
|
Nc1c2ncnc-2c[nH]c(=O)c1Cl
| false
|
CC1CCC2CCCC2C(C)C1C
|
O=c1ccc2ncnc-2c[nH]1
| 196.597
| 48.6971
| 0.5053
| 4
| 2
| 18
| 84.66
|
O=S1(=O)CCC2=C1C1(CCN1)C=C2
|
O=S1(=O)CCC2=C1C1(C=C2)CCN1
| false
|
CC1(C)CCC2CCC3(CCC3)C21
|
O=S1(=O)CCC2=C1C1(C=C2)CCN1
| 197.259
| 49.9205
| 0.3609
| 3
| 1
| 24
| 46.17
|
N=C(CCC#C)NC1=NSC(=O)N1
|
C#CCCC(=N)Nc1nsc(=O)[nH]1
| false
|
CCCCC(C)CC1CCC(C)C1
|
O=c1[nH]cns1
| 196.235
| 52.1511
| 0.63397
| 4
| 3
| 21
| 81.63
|
CNN1C(=N)CCC2(CN2)S1(=O)=O
|
CNN1C(=N)CCC2(CN2)S1(=O)=O
| true
|
CCC1C(C)CCC2(CC2)C1(C)C
|
N=C1CCC2(CN2)S(=O)(=O)N1
| 204.255
| 47.5129
| -1.17683
| 5
| 3
| 25
| 95.2
|
CC1=C2NCC3(CN3C2=NS1)C=C
|
C=CC12CNc3c(nsc3C)N1C2
| false
|
CCC12CCC3C(C)CCC3C1C2
|
c1snc2c1NCC1CN21
| 193.275
| 55.6147
| 1.62182
| 4
| 1
| 24
| 27.93
|
CC1(NC2CS(=O)(=O)C(=O)C12)C#N
|
CC1(C#N)NC2CS(=O)(=O)C(=O)C21
| false
|
CCC1(C)CC2CC(C)(C)C(C)C21
|
O=C1C2CNC2CS1(=O)=O
| 200.219
| 43.2255
| -1.18832
| 5
| 1
| 21
| 87.03
|
CCNC1C2=C(OCC1=O)C=CS2
|
CCNC1C(=O)COc2ccsc21
| false
|
CCCC1C(C)CCC2CCCC21
|
O=C1COc2ccsc2C1
| 197.259
| 51.2387
| 1.3602
| 4
| 1
| 24
| 38.33
|
NC(=CS(=O)(=O)CO)C1CC1C#C
|
C#CC1CC1C(N)=CS(=O)(=O)CO
| false
|
CCC1CC1C(C)CC(C)(C)CC
|
C1CC1
| 201.247
| 48.706
| -0.5796
| 4
| 2
| 24
| 80.39
|
CNC12CS(=O)(=O)C(C=C1)C1NC21
|
CNC12C=CC(C3NC31)S(=O)(=O)C2
| false
|
CCC12CCC(C3CC31)C(C)(C)C2
|
O=S1(=O)CC2C=CC1C1NC21
| 200.263
| 49.2172
| -1.3482
| 4
| 2
| 25
| 68.11
|
OCC1=C(C=CS1)C1=NC(=O)ON1
|
O=c1nc(-c2ccsc2CO)[nH]o1
| false
|
CCC1CCCC1C1CCC(C)C1
|
O=c1nc(-c2ccsc2)[nH]o1
| 198.203
| 46.3595
| 0.5837
| 5
| 2
| 19
| 79.12
|
CC1C#CC=CNS(=O)(=O)CC1=O
|
CC1C#CC=CNS(=O)(=O)CC1=O
| true
|
CC1CCCCCC(C)(C)CC1C
|
O=C1CC#CC=CNS(=O)(=O)C1
| 199.231
| 48.0095
| -0.3583
| 3
| 1
| 22
| 63.24
|
COCC(=NN)C1=C2CNC2=CS1
|
COCC(=NN)c1scc2c1CN2
| false
|
CCCC(CC)C1CCC2CCC21
|
c1scc2c1CN2
| 197.263
| 54.2461
| 0.9828
| 5
| 2
| 24
| 59.64
|
NC1=CC2=NCC(O)C3CC3N2S1
|
NC1=CC2=NCC(O)C3CC3N2S1
| true
|
CC1CC2CCC(C)C3CC3C2C1
|
C1=CC2=NCCC3CC3N2S1
| 197.263
| 51.9042
| -0.0882
| 5
| 2
| 24
| 61.85
|
CN1C2C3CC3(O)C(NC(N)=S)C12
|
CN1C2C1C(NC(N)=S)C1(O)CC21
| false
|
CC(C)CC1C2C(C)C2C2CC12C
|
C1C2CC2C2NC12
| 199.279
| 52.1049
| -1.3646
| 3
| 3
| 26
| 61.29
|
CC1=CSC(COC(=O)C=O)=C1C
|
Cc1csc(COC(=O)C=O)c1C
| false
|
CCC(C)CCC1CCC(C)C1C
|
c1ccsc1
| 198.243
| 49.653
| 1.60704
| 4
| 0
| 23
| 43.37
|
COC1C(CO)CCC1S(N)(=O)=O
|
COC1C(CO)CCC1S(N)(=O)=O
| true
|
CCC1CCC(C(C)(C)C)C1CC
|
C1CCCC1
| 209.267
| 47.502
| -0.9392
| 4
| 2
| 28
| 89.62
|
CC1=C(O)C2=C(NCC2NN=C)S1
|
C=NNC1CNc2sc(C)c(O)c21
| false
|
CCCC1CCC2CC(C)C(C)C12
|
c1cc2c(s1)NCC2
| 197.263
| 54.6362
| 1.43392
| 5
| 3
| 24
| 56.65
|
CCC1=CSC2=C1C(O)C(O)C2C
|
CCc1csc2c1C(O)C(O)C2C
| false
|
CCC1CCC2C(C)C(C)C(C)C12
|
c1cc2c(s1)CCC2
| 198.287
| 53.0786
| 1.8219
| 3
| 2
| 27
| 40.46
|
CC1(N)CC1C1CC(N1)S(O)(=O)=O
|
CC1(N)CC1C1CC(S(=O)(=O)O)N1
| false
|
CC(C)(C)C1CC(C2CC2(C)C)C1
|
C1CC(C2CC2)N1
| 206.267
| 47.5767
| -0.7005
| 4
| 3
| 27
| 92.42
|
CCC=CC1=C(O)C(Cl)=C(CN)O1
|
CCC=Cc1oc(CN)c(Cl)c1O
| false
|
CCCCC1CC(CC)C(C)C1C
|
c1ccoc1
| 201.653
| 52.5992
| 2.5205
| 3
| 2
| 25
| 59.39
|
CN1C(=N)C=C(C=C)C(Cl)=C1CN
|
C=Cc1cc(=N)n(C)c(CN)c1Cl
| false
|
CCC1CC(C)C(C)C(CC)C1C
|
N=c1cccc[nH]1
| 197.669
| 54.2601
| 1.25967
| 3
| 2
| 25
| 54.8
|
CCC1(OCC1(C)C=O)S(C)(=O)=O
|
CCC1(S(C)(=O)=O)OCC1(C)C=O
| false
|
CCC1(C)CCC1(CC)C(C)(C)C
|
C1COC1
| 206.263
| 47.9888
| 0.3727
| 4
| 0
| 27
| 60.44
|
ONS(=O)(=O)C(O)CC(C=C)C#C
|
C#CC(C=C)CC(O)S(=O)(=O)NO
| false
|
CCC(CC)CC(C)C(C)(C)CC
| 205.235
| 46.9858
| -0.5611
| 4
| 3
| 24
| 86.63
|
|
CC1CC2=C(N1)C1=C(NSC1=O)S2
|
CC1Cc2sc3[nH]sc(=O)c3c2N1
| false
|
CC1CC2CC3CCC(C)C3C2C1
|
O=c1s[nH]c2sc3c(c12)NCC3
| 212.299
| 57.1114
| 2.0076
| 4
| 2
| 21
| 44.89
|
OC(CC(=N)N1C=C(Cl)C=N1)C#N
|
N#CC(O)CC(=N)n1cc(Cl)cn1
| false
|
CCC(C)CC(C)C1CCC(C)C1
|
c1cn[nH]c1
| 198.613
| 46.5985
| 0.63645
| 5
| 2
| 20
| 85.69
|
CC1CN2C(C2S(O)(=O)=O)C(=C)C1
|
C=C1CC(C)CN2C1C2S(=O)(=O)O
| false
|
CC1CC(C)C2C(C1)C2C(C)(C)C
|
C=C1CCCN2CC12
| 203.263
| 48.7516
| 0.4805
| 3
| 1
| 26
| 57.38
|
C=C1CC2OCCNC2CS1(=O)=O
|
C=C1CC2OCCNC2CS1(=O)=O
| true
|
CC1CC2CCCCC2CC1(C)C
|
C=C1CC2OCCNC2CS1(=O)=O
| 203.263
| 49.0745
| -0.3244
| 4
| 1
| 26
| 55.4
|
OC(CN1NCCNC1=S)C1CN1
|
OC(CN1NCCNC1=S)C1CN1
| true
|
CC(CC1CCCCC1C)C1CC1
|
S=C1NCCNN1CCC1CN1
| 202.283
| 53.1069
| -1.9862
| 4
| 4
| 27
| 69.47
|
CC#CCCC(O)C1=NC(C)=NS1
|
CC#CCCC(O)c1nc(C)ns1
| false
|
CCCCCC(C)C1CCC(C)C1
|
c1ncsn1
| 196.275
| 52.2898
| 1.68342
| 4
| 1
| 25
| 46.01
|
CC1C2NC(=N)CN1C1=C2C=NS1
|
CC1C2NC(=N)CN1c1sncc12
| false
|
CC1CC2C(C)C(C1)C1CCCC21
|
N=C1CN2CC(N1)c1cnsc12
| 194.263
| 52.5254
| 0.97317
| 4
| 2
| 23
| 52.01
|
CC1NC2(C1C)C(O)COS2(=O)=O
|
CC1NC2(C(O)COS2(=O)=O)C1C
| false
|
CC1CC2(C(C)CCC2(C)C)C1C
|
O=S1(=O)OCCC12CCN2
| 207.251
| 45.3713
| -0.9686
| 5
| 2
| 26
| 75.63
|
CC1=CC2(COS2(=O)=O)CC(=O)N1
|
CC1=CC2(COS2(=O)=O)CC(=O)N1
| true
|
CC1CC(C)CC2(CCC2(C)C)C1
|
O=C1CC2(C=CN1)COS2(=O)=O
| 203.219
| 44.1195
| -0.4911
| 4
| 1
| 22
| 72.47
|
CN1NCC(=C)OCCCNC1=S
|
C=C1CNN(C)C(=S)NCCCO1
| false
|
CC1CCCCCC(C)C(C)CC1
|
C=C1CNNC(=S)NCCCO1
| 201.295
| 56.0754
| 0.2313
| 3
| 2
| 28
| 36.53
|
CCONC1=NC=C(N)C(C)=C1Cl
|
CCONc1ncc(N)c(C)c1Cl
| false
|
CCCCC1CCC(C)C(C)C1C
|
c1ccncc1
| 201.657
| 53.6451
| 1.98902
| 4
| 2
| 25
| 60.17
|
CS(=O)(=O)C1C2CON=C(N)C12O
|
CS(=O)(=O)C1C2CON=C(N)C21O
| false
|
CC1CCCC2C(C(C)(C)C)C12C
|
C1=NOCC2CC12
| 206.223
| 44.646
| -1.9371
| 6
| 2
| 23
| 101.98
|
CC=C1C(=C)C(=C)CNCS1(=O)=O
|
C=C1CNCS(=O)(=O)C(=CC)C1=C
| false
|
CCC1C(C)C(C)CCCC1(C)C
|
C=C1CNCS(=O)(=O)C(=C)C1=C
| 199.275
| 53.8265
| 0.9781
| 3
| 1
| 26
| 46.17
|
NC(=S)N1C=CC=C1C1OC1C=O
|
NC(=S)n1cccc1C1OC1C=O
| false
|
CCC1CC1C1CCCC1C(C)C
|
c1c[nH]c(C2CO2)c1
| 196.231
| 50.2934
| 0.2186
| 4
| 1
| 21
| 60.55
|
CC12NC1C(C#C)C1C2OS1(=O)=O
|
C#CC1C2NC2(C)C2OS(=O)(=O)C12
| false
|
CCC1C2C(CC2(C)C)C2(C)CC12
|
O=S1(=O)OC2C3NC3CC21
| 199.231
| 45.2325
| -0.9229
| 4
| 1
| 22
| 65.31
|
CC=C1CC2(C)C(C#N)C1S2(=O)=O
|
CC=C1CC2(C)C(C#N)C1S2(=O)=O
| true
|
CCC1CC2(C)C(CC)C1C2(C)C
|
C=C1CC2CC1S2(=O)=O
| 197.259
| 48.5898
| 1.03188
| 3
| 0
| 24
| 57.93
|
COC(C)C(C)(O)C(=O)S(C)(=O)=O
|
COC(C)C(C)(O)C(=O)S(C)(=O)=O
| true
|
CCC(C)C(C)(C)C(C)C(C)(C)C
| 210.251
| 46.9456
| -0.6565
| 5
| 1
| 27
| 80.67
|
|
C=C1CNN=C2CC3=C(SC=N3)C12
|
C=C1CNN=C2Cc3ncsc3C12
| false
|
CC1CCCC2CC3CCCC3C12
|
C=C1CNN=C2Cc3ncsc3C12
| 191.259
| 53.1367
| 1.2982
| 4
| 1
| 22
| 37.28
|
CC(C)OS(=O)(=O)ON=C(C)C#C
|
C#CC(C)=NOS(=O)(=O)OC(C)C
| false
|
CCC(C)CCC(C)(C)CC(C)C
| 205.235
| 48.1678
| 0.6819
| 5
| 0
| 24
| 64.96
|
|
NS(=O)(=O)C1(O)CC(O)(CC=C)C1
|
C=CCC1(O)CC(O)(S(N)(=O)=O)C1
| false
|
CCCC1(C)CC(C)(C(C)(C)C)C1
|
C1CCC1
| 207.251
| 47.0548
| -0.9355
| 4
| 3
| 26
| 100.62
|
NCC12OS(=O)(=O)C(O)C1=CC=C2
|
NCC12C=CC=C1C(O)S(=O)(=O)O2
| false
|
CCC12CCCC1C(C)C(C)(C)C2
|
O=S1(=O)CC2=CC=CC2O1
| 203.219
| 45.02
| -1.1415
| 5
| 2
| 22
| 89.62
|
CC=C1CC(CCS1(=O)=O)=C(C)C
|
CC=C1CC(=C(C)C)CCS1(=O)=O
| false
|
CCC1CC(C(C)C)CCC1(C)C
|
C=C1CCS(=O)(=O)C(=C)C1
| 200.303
| 55.1518
| 2.4352
| 2
| 0
| 29
| 34.14
|
OC(CNC(=O)C1=CN=CS1)C#C
|
C#CC(O)CNC(=O)c1cncs1
| false
|
CCC(C)CCC(C)C1CCCC1
|
c1cscn1
| 196.231
| 49.287
| -0.133
| 4
| 2
| 21
| 62.22
|
CCC(C)(C(C)C#C)S(=O)(=O)C=O
|
C#CC(C)C(C)(CC)S(=O)(=O)C=O
| false
|
CCC(C)C(C)(CC)C(C)(C)CC
| 202.275
| 52.3633
| 1.0294
| 3
| 0
| 27
| 51.21
|
|
C=CC1C(CC#C)C1C1=NN=NS1
|
C#CCC1C(C=C)C1c1nnns1
| false
|
CCCC1C(CC)C1C1CCCC1
|
C1CC1c1nnns1
| 191.259
| 51.072
| 1.472
| 4
| 0
| 22
| 38.67
|
CC1=COC(=C1N)C1=CNC(=N)S1
|
Cc1coc(-c2c[nH]c(=N)s2)c1N
| false
|
CC1CCC(C2CCC(C)C2C)C1
|
N=c1[nH]cc(-c2ccco2)s1
| 195.247
| 51.3758
| 1.70629
| 4
| 3
| 22
| 78.8
|
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