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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CON(CC1=C(N)SC=C1)C(N)=O
|
CON(Cc1ccsc1N)C(N)=O
| false
|
CCC(CC1CCCC1C)C(C)C
|
c1ccsc1
| 201.251
| 50.8668
| 0.7724
| 4
| 2
| 24
| 81.58
|
CN1C(=S)NC(C=C)C1=CC1CC1
|
C=CC1NC(=S)N(C)C1=CC1CC1
| false
|
CCC1CC(C)C(C)C1CC1CC1
|
S=C1NCC(=CC2CC2)N1
| 194.303
| 58.2887
| 1.6548
| 1
| 1
| 27
| 15.27
|
CCC1NC(=N)OC2=C1SN=C2N
|
CCC1NC(=N)Oc2c(N)nsc21
| false
|
CCC1CC(C)CC2C(C)CCC12
|
N=C1NCc2sncc2O1
| 198.251
| 51.0488
| 1.09317
| 5
| 3
| 23
| 84.02
|
CC(=C)C(=C)CC(=O)C1=NSN=C1
|
C=C(C)C(=C)CC(=O)c1cnsn1
| false
|
CC(C)C(C)CC(C)C1CCCC1
|
c1cnsn1
| 194.259
| 52.8105
| 2.2432
| 4
| 0
| 23
| 42.85
|
CC=NN(C=C)C(C)=NS(N)(=O)=O
|
C=CN(N=CC)C(C)=NS(N)(=O)=O
| false
|
CCCC(CC)C(C)CC(C)(C)C
| 204.255
| 52.4182
| 0.0595
| 3
| 1
| 25
| 88.12
|
|
CN=C1CCC2=CNS(=O)(=O)NN12
|
CN=C1CCC2=CNS(=O)(=O)NN21
| false
|
CCC1CCC2CCC(C)(C)CC12
|
N=C1CCC2=CNS(=O)(=O)NN12
| 202.239
| 47.7062
| -0.6955
| 3
| 2
| 23
| 73.8
|
CC1C2OS(=O)(=O)COC(C#N)C12
|
CC1C2OS(=O)(=O)COC(C#N)C12
| true
|
CCC1CCC(C)(C)CC2C(C)C12
|
O=S1(=O)COCC2CC2O1
| 203.219
| 41.7998
| -0.15282
| 5
| 0
| 22
| 76.39
|
CC1C2C3OC3(C)C(=C)C2S1(=O)=O
|
C=C1C2C(C3OC13C)C(C)S2(=O)=O
| false
|
CC1C2C(C(C)C3(C)CC23)C1(C)C
|
C=C1C2OC2C2CS(=O)(=O)C12
| 200.259
| 48.0778
| 0.5154
| 3
| 0
| 25
| 46.67
|
C=CCCOC1=COC2=CSC=C12
|
C=CCCOc1coc2cscc12
| false
|
CCCCCC1CCC2CCCC12
|
c1cc2cscc2o1
| 194.255
| 54.4
| 3.4492
| 3
| 0
| 23
| 22.37
|
C=C1C2=NCC(C#N)N2OS1(=O)=O
|
C=C1C2=NCC(C#N)N2OS1(=O)=O
| true
|
CCC1CCC2C1CC(C)(C)C2C
|
C=C1C2=NCCN2OS1(=O)=O
| 199.191
| 42.6868
| -0.61862
| 6
| 0
| 18
| 82.76
|
CNC(=S)NC1C(C)C1(O)CC=O
|
CNC(=S)NC1C(C)C1(O)CC=O
| true
|
CCCC1(C)C(C)C1CC(C)CC
|
C1CC1
| 202.279
| 53.3762
| -0.5813
| 3
| 3
| 27
| 61.36
|
CC(C)=CC1=C(SN=C1)C(=C)CN
|
C=C(CN)c1sncc1C=C(C)C
| false
|
CCC(C)C1CCCC1CC(C)C
|
c1cnsc1
| 194.303
| 59.5274
| 2.5382
| 3
| 1
| 27
| 38.91
|
CN=C1SNC=C1OC1CCCO1
|
CN=c1s[nH]cc1OC1CCCO1
| false
|
CCC1CCCC1CC1CCCC1
|
N=c1s[nH]cc1OC1CCCO1
| 200.263
| 49.7587
| 1.122
| 4
| 1
| 25
| 46.61
|
OCC1C2CC(O)C(=O)C2S1(=O)=O
|
O=C1C(O)CC2C(CO)S(=O)(=O)C12
| false
|
CCC1C2CC(C)C(C)C2C1(C)C
|
O=C1CCC2CS(=O)(=O)C12
| 206.219
| 42.7024
| -1.9058
| 5
| 2
| 23
| 91.67
|
O=CCC12CC(COCO1)S2(=O)=O
|
O=CCC12CC(COCO1)S2(=O)=O
| true
|
CCCC12CCCCC(C1)C2(C)C
|
O=S1(=O)C2COCOC1C2
| 206.219
| 42.6408
| -0.5369
| 5
| 0
| 23
| 69.67
|
CC1NC2CN3C=CSC3=NCC12
|
CC1NC2CN3C=CSC3=NCC12
| true
|
CC1CC2CC3CCCC3CCC12
|
C1=CN2CC3NCC3CN=C2S1
| 195.291
| 55.6147
| 0.8525
| 4
| 1
| 26
| 27.63
|
COC1=C(CC(C)C=C)SC(=O)N1
|
C=CC(C)Cc1sc(=O)[nH]c1OC
| false
|
CCC(C)CC1CC(C)CC1CC
|
O=c1[nH]ccs1
| 199.275
| 54.5567
| 1.8096
| 3
| 1
| 26
| 42.09
|
CC1CN(CC=C)C1C1=CC=CS1
|
C=CCN1CC(C)C1c1cccs1
| false
|
CCCC1CC(C)C1C1CCCC1
|
c1csc(C2CCN2)c1
| 193.315
| 57.994
| 2.9269
| 2
| 0
| 28
| 3.24
|
O=C1NC2=NCC(C3CCO3)N2S1
|
O=C1NC2=NCC(C3CCO3)N2S1
| true
|
CC1CC2CCC(C3CCC3)C2C1
|
O=C1NC2=NCC(C3CCO3)N2S1
| 199.235
| 48.4087
| 0.1869
| 5
| 1
| 22
| 53.93
|
CN1C(=O)C(N)=C(Cl)C(C=O)=C1C
|
Cc1c(C=O)c(Cl)c(N)c(=O)n1C
| false
|
CCC1C(C)C(C)C(C)C(C)C1C
|
O=c1cccc[nH]1
| 200.625
| 51.2299
| 0.74182
| 4
| 1
| 22
| 65.09
|
O=S1(=O)CCC(OC2CC2)=C1C#N
|
N#CC1=C(OC2CC2)CCS1(=O)=O
| false
|
CCC1C(CC2CC2)CCC1(C)C
|
O=S1(=O)C=C(OC2CC2)CC1
| 199.231
| 45.1498
| 0.71908
| 4
| 0
| 22
| 67.16
|
ON1C=NC2=C1C1CC2OS1(=O)=O
|
O=S1(=O)OC2CC1c1c2ncn1O
| false
|
CC1CCC2C3CC(C12)C(C)(C)C3
|
O=S1(=O)OC2CC1c1[nH]cnc12
| 202.191
| 39.5153
| -0.0337
| 6
| 1
| 19
| 81.42
|
CN1C2COCC2(C=C)N(C)C1=S
|
C=CC12COCC1N(C)C(=S)N2C
| false
|
CCC12CCCC1C(C)C(C)C2C
|
S=C1NC2COCC2N1
| 198.291
| 55.659
| 0.4721
| 2
| 0
| 27
| 15.71
|
CC1CC2=CC(C)N(C(N)=S)C2=N1
|
CC1CC2=CC(C)N(C(N)=S)C2=N1
| true
|
CC1CC2CC(C)C(C(C)C)C2C1
|
C1=C2CCN=C2NC1
| 195.291
| 57.6834
| 1.0512
| 2
| 1
| 26
| 41.62
|
CCN(C)C1C2ON=CC2S1(=O)=O
|
CCN(C)C1C2ON=CC2S1(=O)=O
| true
|
CCC(C)C1C2CCCC2C1(C)C
|
O=S1(=O)CC2ON=CC21
| 204.251
| 48.1648
| -0.5542
| 5
| 0
| 25
| 58.97
|
CC=C1CS(=O)(=O)NCC1C(C)N
|
CC=C1CS(=O)(=O)NCC1C(C)N
| true
|
CCC1CC(C)(C)CCC1C(C)C
|
C=C1CCNS(=O)(=O)C1
| 204.295
| 52.6859
| -0.1709
| 3
| 2
| 29
| 72.19
|
OC1C(=C)C(C=C)C2=C1C(Cl)=CN2
|
C=CC1C(=C)C(O)c2c(Cl)c[nH]c21
| false
|
CCC1C(C)C(C)C2C(C)CCC12
|
C=C1Cc2cc[nH]c2C1
| 195.649
| 52.8405
| 2.5409
| 1
| 2
| 23
| 36.02
|
CCOC1(CC2NC1S2(=O)=O)C=C
|
C=CC1(OCC)CC2NC1S2(=O)=O
| false
|
CCCC1(CC)CC2CC1C2(C)C
|
O=S1(=O)C2CCC1N2
| 203.263
| 48.8025
| 0.0216
| 4
| 1
| 26
| 55.4
|
CCOC1C(=O)N(O)C2=NSC=C12
|
CCOC1C(=O)N(O)c2nscc21
| false
|
CCCC1C(C)C(C)C2CCCC12
|
O=C1Cc2csnc2N1
| 200.219
| 45.7535
| 0.9565
| 5
| 1
| 21
| 62.66
|
CC1N2SC(C=C)=C(C)C2=NC1=N
|
C=CC1=C(C)C2=NC(=N)C(C)N2S1
| false
|
CCC1CC2C(C)C(C)CC2C1C
|
N=C1CN2SC=CC2=N1
| 193.275
| 56.9507
| 2.18807
| 3
| 1
| 24
| 39.45
|
CC1=CN=C(ON2CCCC2=O)S1
|
Cc1cnc(ON2CCCC2=O)s1
| false
|
CC1CCC(CC2CCCC2C)C1
|
O=C1CCCN1Oc1nccs1
| 198.247
| 48.426
| 1.36772
| 4
| 0
| 23
| 42.43
|
COC1=CC2=C(SC=N2)C=NN=C1
|
COC1=Cc2ncsc2C=NN=C1
| false
|
CCC1CCCCC2CCCC2C1
|
C1=Cc2ncsc2C=NN=C1
| 193.231
| 53.186
| 1.5487
| 5
| 0
| 20
| 46.84
|
C1C2NCC=CC2N1C1=NC=NS1
|
C1=CC2C(CN2c2ncns2)NC1
| false
|
C1CCC2C(C1)CC2C1CCCC1
|
C1=CC2C(CN2c2ncns2)NC1
| 194.263
| 51.9737
| 0.2547
| 5
| 1
| 23
| 41.05
|
NC1C2CC(=N)N3SC=CC3=NC12
|
N=C1CC2C(N)C2N=C2C=CSN12
| false
|
CC1CC2C(C)C2CC2CCCC12
|
N=C1CC2CC2N=C2C=CSN12
| 194.263
| 53.6021
| 0.56907
| 4
| 2
| 23
| 65.47
|
CC1C=CCC2CN2S(=O)(=O)C=C1
|
CC1C=CCC2CN2S(=O)(=O)C=C1
| true
|
CC1CCCC2CC2C(C)(C)CC1
|
O=S1(=O)C=CCC=CCC2CN21
| 199.275
| 51.4748
| 1.1101
| 2
| 0
| 26
| 37.15
|
CC1=CSC(OC(C)(C)C=NO)=C1
|
Cc1csc(OC(C)(C)C=NO)c1
| false
|
CCCC(C)(C)CC1CCC(C)C1
|
c1ccsc1
| 199.275
| 54.0415
| 2.67392
| 4
| 1
| 26
| 41.82
|
CNC(C)S(=O)(=O)C(=N)N1CCC1
|
CNC(C)S(=O)(=O)C(=N)N1CCC1
| true
|
CCC(C)C(C)(C)C(C)C1CCC1
|
C1CNC1
| 205.283
| 51.3582
| -0.39293
| 4
| 2
| 28
| 73.26
|
S=C(NOCCC#CC#N)N1CC1
|
N#CC#CCCONC(=S)N1CC1
| false
|
CCCCCCCCC(C)C1CC1
|
C1CN1
| 195.247
| 51.2647
| 0.02518
| 3
| 1
| 22
| 48.06
|
CC(O)(CC=CC=C)S(=O)(=O)NN
|
C=CC=CCC(C)(O)S(=O)(=O)NN
| false
|
CCCCCC(C)(C)C(C)(C)CC
| 206.267
| 50.8207
| -0.3797
| 4
| 3
| 27
| 92.42
|
|
OC1C(CC#C)S(=O)(=O)C=C1C=C
|
C#CCC1C(O)C(C=C)=CS1(=O)=O
| false
|
CCCC1C(C)C(CC)CC1(C)C
|
O=S1(=O)C=CCC1
| 198.243
| 50.4446
| 0.2375
| 3
| 1
| 23
| 54.37
|
NC1C(C(=O)OC=C)C2=NSN=C12
|
C=COC(=O)C1c2nsnc2C1N
| false
|
CCCC(C)C1C(C)C2CCCC21
|
C1Cc2nsnc21
| 197.219
| 45.8674
| 0.3218
| 6
| 1
| 20
| 78.1
|
C=C1N(C=N)C(=O)CC2=CSN=C12
|
C=C1c2nscc2CC(=O)N1C=N
| false
|
CCC1C(C)CC2CCCC2C1C
|
C=C1NC(=O)Cc2csnc21
| 193.231
| 50.4817
| 1.10557
| 4
| 1
| 20
| 57.05
|
C=CCC1=NNC(=S)N(OC1)C=O
|
C=CCC1=NNC(=S)N(C=O)OC1
| false
|
CCCC1CCC(C)C(CC)CC1
|
S=C1NN=CCON1
| 199.235
| 51.8377
| 0.1966
| 4
| 1
| 22
| 53.93
|
CC1NC2CC(=CCC12)S(N)(=O)=O
|
CC1NC2CC(S(N)(=O)=O)=CCC12
| false
|
CC1CC2CC(C(C)(C)C)CCC12
|
C1=CCC2NCC2C1
| 202.279
| 50.2999
| -0.0709
| 3
| 2
| 27
| 72.19
|
COS(=O)(=O)C1=C(C=C)C(N)=NO1
|
C=Cc1c(N)noc1S(=O)(=O)OC
| false
|
CCC1C(C)CCC1C(C)(C)CC
|
c1cnoc1
| 204.207
| 45.2012
| 0.2349
| 6
| 1
| 21
| 95.42
|
NC(=S)N1C=NC2=NCCC12CO
|
NC(=S)N1C=NC2=NCCC21CO
| false
|
CCC12CCCC1CCC2C(C)C
|
C1=NC2=NCCC2N1
| 198.251
| 53.8522
| -0.8928
| 4
| 2
| 23
| 74.21
|
CC(=O)C1C=CN(C2CC12)C(N)=S
|
CC(=O)C1C=CN(C(N)=S)C2CC12
| false
|
CC(C)C1CCC(C(C)C)C2CC12
|
C1=CNC2CC2C1
| 196.275
| 53.8304
| 0.653
| 2
| 1
| 25
| 46.33
|
CCC1(O)CN(O)C(=S)N(C)N=C1
|
CCC1(O)C=NN(C)C(=S)N(O)C1
| false
|
CCC1(C)CCC(C)C(C)C(C)C1
|
S=C1NCCC=NN1
| 203.267
| 52.5863
| 0.0348
| 4
| 2
| 26
| 59.3
|
CNN1CCC(OS1(=O)=O)C(N)=O
|
CNN1CCC(C(N)=O)OS1(=O)=O
| false
|
CCC1CCC(C(C)C)CC1(C)C
|
O=S1(=O)NCCCO1
| 209.227
| 43.3699
| -2.0582
| 5
| 2
| 24
| 101.73
|
CCC1CN(CCC=C1)C(=S)NO
|
CCC1C=CCCN(C(=S)NO)C1
| false
|
CCC1CCCCC(C(C)CC)C1
|
C1=CCCNCC1
| 200.307
| 56.6312
| 1.5382
| 2
| 2
| 29
| 35.5
|
CC1N2CC(NNS1(=O)=O)C2CN
|
CC1N2CC(NNS1(=O)=O)C2CN
| true
|
CCC1C2CCC(C)(C)C(C)C1C2
|
O=S1(=O)CN2CC(C2)NN1
| 206.271
| 47.9896
| -2.2185
| 5
| 3
| 27
| 87.46
|
CCS(=O)(=O)NCCCCN1CC1
|
CCS(=O)(=O)NCCCCN1CC1
| true
|
CCC(C)(C)CCCCCC1CC1
|
C1CN1
| 206.311
| 53.1375
| 0.0215
| 3
| 1
| 31
| 49.18
|
CS(=O)(=O)C1=C2NCCC2C(=C)O1
|
C=C1OC(S(C)(=O)=O)=C2NCCC12
| false
|
CC1CC(C(C)(C)C)C2CCCC12
|
C=C1OC=C2NCCC12
| 201.247
| 48.2045
| 0.3535
| 4
| 1
| 24
| 55.4
|
OCC1=C(SN=C1NO)C#CC#N
|
N#CC#Cc1snc(NO)c1CO
| false
|
CCCCC1CCC(CC)C1CC
|
c1cnsc1
| 195.203
| 45.937
| 0.31158
| 6
| 3
| 18
| 89.17
|
CCCCONS(=O)(=O)N(C)OC
|
CCCCONS(=O)(=O)N(C)OC
| true
|
CCCCCCC(C)(C)C(C)CC
| 212.271
| 47.6875
| 0.0457
| 4
| 1
| 29
| 67.87
|
|
CC1=CCC2=C(Cl)C3=C(NC3)C=C12
|
CC1=CCc2c1cc1c(c2Cl)CN1
| false
|
CC1CCC2C(C)C3CCC3CC12
|
C1=Cc2cc3c(cc2C1)CN3
| 191.661
| 56.1337
| 3.2249
| 1
| 1
| 23
| 12.03
|
CC=CC1C2OCC(=O)C1S2(=O)=O
|
CC=CC1C2OCC(=O)C1S2(=O)=O
| true
|
CCCC1C2CCC(C)C1C2(C)C
|
O=C1COC2CC1S2(=O)=O
| 202.231
| 45.7588
| -0.0989
| 4
| 0
| 23
| 60.44
|
CC1(O)CC11CC2=CC(Cl)=CN2N1
|
CC1(O)CC12Cc1cc(Cl)cn1N2
| false
|
CC1CC2CC3(CC2C1)CC3(C)C
|
c1cc2n(c1)NC1(CC1)C2
| 198.653
| 50.4785
| 1.1346
| 3
| 2
| 24
| 37.19
|
CC1=CC(NCC1=C)C1=NSN=C1
|
C=C1CNC(c2cnsn2)C=C1C
| false
|
CC1CCC(C2CCCC2)CC1C
|
C=C1C=CC(c2cnsn2)NC1
| 193.275
| 53.5497
| 1.6849
| 4
| 1
| 24
| 37.81
|
CC1CCN1C(=O)C1=CC(N)=CS1
|
CC1CCN1C(=O)c1cc(N)cs1
| false
|
CC1CCC(C(C)C2CCC2C)C1
|
O=C(c1cccs1)N1CCC1
| 196.275
| 53.8469
| 1.5647
| 3
| 1
| 25
| 46.33
|
CC(=C)C(C)(N1CC1)S(=O)(=O)CO
|
C=C(C)C(C)(N1CC1)S(=O)(=O)CO
| false
|
CCC(C)(C)C(C)(C(C)C)C1CC1
|
C1CN1
| 205.279
| 50.7976
| -0.0411
| 4
| 1
| 28
| 57.38
|
NC1=NSC(OC2C3CCNC23)=C1
|
Nc1cc(OC2C3CCNC32)sn1
| false
|
CC1CCC(CC2C3CCCC32)C1
|
c1cc(OC2C3CCNC32)sn1
| 197.263
| 50.8401
| 0.4644
| 5
| 2
| 24
| 60.17
|
C=C1C2CCC(C2)C(C#N)S1(=O)=O
|
C=C1C2CCC(C2)C(C#N)S1(=O)=O
| true
|
CCC1C2CCC(C2)C(C)C1(C)C
|
C=C1C2CCC(C2)CS1(=O)=O
| 197.259
| 48.2918
| 1.23698
| 3
| 0
| 24
| 57.93
|
OCC1OCC(=O)S(=O)(=O)C1C=C
|
C=CC1C(CO)OCC(=O)S1(=O)=O
| false
|
CCC1CCC(C)C(C)(C)C1CC
|
O=C1COCCS1(=O)=O
| 206.219
| 44.7376
| -1.1265
| 5
| 1
| 23
| 80.67
|
S=C1NOCC2CC(=NN1)N1CC21
|
S=C1NN=C2CC(CON1)C1CN21
| false
|
CC1CCCC2CC(CC1)C1CC21
|
S=C1NN=C2CC(CON1)C1CN21
| 198.251
| 50.8574
| -0.5867
| 4
| 2
| 23
| 48.66
|
CC1=CS(=O)(=O)C(NCCC1)C#N
|
CC1=CS(=O)(=O)C(C#N)NCCC1
| false
|
CCC1CCCCC(C)CC1(C)C
|
O=S1(=O)C=CCCCNC1
| 200.263
| 49.3145
| 0.53808
| 4
| 1
| 25
| 69.96
|
CC(=O)NC1=C(C)N=C(S1)C1CC1
|
CC(=O)Nc1sc(C2CC2)nc1C
| false
|
CC(C)CC1CC(C2CC2)CC1C
|
c1csc(C2CC2)n1
| 196.275
| 53.1297
| 2.28732
| 3
| 1
| 25
| 41.99
|
ON1C(CC=C)C=CC=NNC1=S
|
C=CCC1C=CC=NNC(=S)N1O
| false
|
CCCC1CCCCCC(C)C1C
|
S=C1NCC=CC=NN1
| 197.263
| 55.5932
| 1.0524
| 3
| 2
| 24
| 47.86
|
C1C2N1CC1=C2SC2=C1OC=CC2
|
C1=COc2c(sc3c2CN2CC32)C1
| false
|
C1CCC2C(C1)CC1C3CC3CC21
|
C1=COc2c(sc3c2CN2CC32)C1
| 191.255
| 50.942
| 2.067
| 3
| 0
| 22
| 12.24
|
CC(C)OC1CCS(=O)(=O)C=C1N
|
CC(C)OC1CCS(=O)(=O)C=C1N
| true
|
CC(C)CC1CCC(C)(C)CC1C
|
O=S1(=O)C=CCCC1
| 205.279
| 50.6832
| 0.3986
| 4
| 1
| 28
| 69.39
|
CCN1OC(=O)SC1=NC(C)CO
|
CCn1oc(=O)sc1=NC(C)CO
| false
|
CCC(C)CC1CC(C)CC1CC
|
N=c1[nH]oc(=O)s1
| 204.251
| 48.6298
| -0.1958
| 6
| 1
| 25
| 67.73
|
NC1C2CC(CN2)OC2=NSN=C12
|
NC1c2nsnc2OC2CNC1C2
| false
|
CC1C2CCC(C2)CC2CCCC21
|
C1c2nsnc2OC2CNC1C2
| 198.251
| 47.6611
| -0.3392
| 6
| 2
| 23
| 73.06
|
CCC(C)C(O)C1=C(CN)N=CS1
|
CCC(C)C(O)c1scnc1CN
| false
|
CCC(C)C(C)C1CCCC1CC
|
c1cscn1
| 200.307
| 54.4202
| 1.6813
| 4
| 2
| 29
| 59.14
|
O=S1(=O)CCC(=NO1)C1=CSC=C1
|
O=S1(=O)CCC(c2ccsc2)=NO1
| false
|
CC1(C)CCC(C2CCCC2)CC1
|
O=S1(=O)CCC(c2ccsc2)=NO1
| 217.271
| 50.3448
| 1.2023
| 5
| 0
| 20
| 55.73
|
NC1C2C1C1(CN1)S(=O)(=O)NC2=O
|
NC1C2C(=O)NS(=O)(=O)C3(CN3)C12
| false
|
CC1CC(C)(C)C2(CC2)C2C(C)C12
|
O=C1NS(=O)(=O)C2(CN2)C2CC12
| 203.223
| 42.7516
| -2.6812
| 5
| 3
| 22
| 111.2
|
NCC1=NSC(NC=O)=C1C1CO1
|
NCc1nsc(NC=O)c1C1CO1
| false
|
CCCC1CCC(CC)C1C1CC1
|
c1nscc1C1CO1
| 199.235
| 48.3851
| 0.2414
| 5
| 2
| 22
| 80.54
|
O=S1(=O)C2CC2C2CC=CC=CC12
|
O=S1(=O)C2C=CC=CCC2C2CC21
| false
|
CC1(C)C2CCCCCC2C2CC21
|
O=S1(=O)C2C=CC=CCC2C2CC21
| 196.271
| 50.9898
| 1.3042
| 2
| 0
| 25
| 34.14
|
CC1=CC2(NC1CS2(=O)=O)C(N)=O
|
CC1=CC2(C(N)=O)NC1CS2(=O)=O
| false
|
CC1CC2(C(C)C)CC1CC2(C)C
|
O=S1(=O)CC2C=CC1N2
| 202.235
| 46.3929
| -1.4855
| 4
| 2
| 23
| 89.26
|
CC1=NC(O)=C(S1)C1(N)CCC=C1
|
Cc1nc(O)c(C2(N)C=CCC2)s1
| false
|
CC1CC(C)C(C2(C)CCCC2)C1
|
C1=CC(c2cncs2)CC1
| 196.275
| 52.7552
| 1.66112
| 4
| 2
| 25
| 59.14
|
O=CCC12CC1C1NC1S(=O)(=O)N2
|
O=CCC12CC1C1NC1S(=O)(=O)N2
| true
|
CCCC12CC1C1CC1C(C)(C)C2
|
O=S1(=O)NC2CC2C2NC21
| 202.235
| 44.2862
| -1.435
| 4
| 2
| 23
| 85.18
|
OCC1=CC(ON=C)C(=C)S1(=O)=O
|
C=NOC1C=C(CO)S(=O)(=O)C1=C
| false
|
CCCC1CC(CC)C(C)(C)C1C
|
C=C1CC=CS1(=O)=O
| 203.219
| 47.6506
| -0.1945
| 5
| 1
| 22
| 75.96
|
CC1=CC(C)(ON=CC1)S(N)(=O)=O
|
CC1=CC(C)(S(N)(=O)=O)ON=CC1
| false
|
CC1CCCCC(C)(C(C)(C)C)C1
|
C1=CCON=CC1
| 204.251
| 49.4632
| 0.3435
| 4
| 1
| 25
| 81.75
|
O=C1C2NCC2NN1C1=CC=NS1
|
O=C1C2NCC2NN1c1ccns1
| false
|
CC1C2CCC2CC1C1CCCC1
|
O=C1C2NCC2NN1c1ccns1
| 196.235
| 48.3144
| -0.6653
| 5
| 2
| 21
| 57.26
|
CC1OC1C(=C)CC1=NNC(=O)S1
|
C=C(Cc1n[nH]c(=O)s1)C1OC1C
| false
|
CC1CCC(CC(C)C2CC2C)C1
|
C=C(Cc1n[nH]c(=O)s1)C1CO1
| 198.247
| 49.9137
| 0.7174
| 4
| 1
| 23
| 58.28
|
CC1=NNC2C3=CSC=C3C3OC123
|
CC1=NNC2c3cscc3C3OC123
| false
|
CC1CCC2C3CCCC3C3CC123
|
C1=NNC2c3cscc3C3OC123
| 192.243
| 49.8617
| 1.592
| 4
| 1
| 21
| 36.92
|
C1CC=CCCOC2=CSC(N1)=N2
|
C1=CCCOc2csc(n2)NCC1
| false
|
C1CCCCC2CCC(CCC1)C2
|
C1=CCCOc2csc(n2)NCC1
| 196.275
| 54.4727
| 2.2838
| 4
| 1
| 25
| 34.15
|
NC1=C(CCNC1)S(=O)(=O)C1CC1
|
NC1=C(S(=O)(=O)C2CC2)CCNC1
| false
|
CC1CCCCC1C(C)(C)C1CC1
|
O=S(=O)(C1=CCNCC1)C1CC1
| 202.279
| 50.6419
| -0.2728
| 4
| 2
| 27
| 72.19
|
CNC(=S)NCCCC(CN)C=C
|
C=CC(CN)CCCNC(=S)NC
| false
|
CCC(C)CCCCC(CC)CC
| 201.339
| 61.6358
| 0.6214
| 2
| 3
| 32
| 50.08
|
|
OC1CC2(CC1C1=CSC=C21)C=O
|
O=CC12CC(O)C(C1)c1cscc12
| false
|
CCC12CC(C)C(C1)C1CCCC12
|
c1scc2c1C1CCC2C1
| 194.255
| 50.0428
| 1.4367
| 3
| 1
| 23
| 37.3
|
CS(=O)(=O)C1N2CC2C2OCC12O
|
CS(=O)(=O)C1N2CC2C2OCC21O
| false
|
CC(C)(C)C1C2CC2C2CCC21C
|
C1OC2C1CN1CC21
| 205.235
| 43.8156
| -1.8152
| 5
| 1
| 24
| 66.61
|
CNC1(C)CC2OC1C(C)S2(=O)=O
|
CNC1(C)CC2OC1C(C)S2(=O)=O
| true
|
CCC1(C)CC2CC1C(C)C2(C)C
|
O=S1(=O)CC2CCC1O2
| 205.279
| 49.1245
| -0.1036
| 4
| 1
| 28
| 55.4
|
COC1C2N(C1=O)C(=S)N(N)C2=C
|
C=C1C2C(OC)C(=O)N2C(=S)N1N
| false
|
CCC1C(C)C2C(C)C(C)C(C)C12
|
C=C1NC(=S)N2C(=O)CC12
| 199.235
| 49.1954
| -0.7999
| 4
| 1
| 22
| 58.8
|
CNC1=C(Cl)C(NCC=O)=C(N)O1
|
CNc1oc(N)c(NCC=O)c1Cl
| false
|
CCCCC1C(C)CC(CC)C1C
|
c1ccoc1
| 203.629
| 52.2308
| 1.1677
| 5
| 3
| 23
| 80.29
|
CC1CC=C(C1)C1NC2=CSN=C12
|
CC1CC=C(C2Nc3csnc32)C1
| false
|
CC1CCC(C2CC3CCCC32)C1
|
C1=C(C2Nc3csnc32)CCC1
| 192.287
| 54.9587
| 2.966
| 3
| 1
| 25
| 24.92
|
OC12CC(NCC1=O)S(=O)(=O)C2=C
|
C=C1C2(O)CC(NCC2=O)S1(=O)=O
| false
|
CC1CCC2CC1(C)C(C)C2(C)C
|
C=C1C2CC(NCC2=O)S1(=O)=O
| 203.219
| 44.4243
| -1.4519
| 5
| 2
| 22
| 83.47
|
O=S1(=O)C2CC(C2)CC1C1CNC1
|
O=S1(=O)C2CC(C2)CC1C1CNC1
| true
|
CC1(C)C2CC(C2)CC1C1CCC1
|
O=S1(=O)C2CC(C2)CC1C1CNC1
| 201.291
| 50.1965
| 0.1715
| 3
| 1
| 28
| 46.17
|
COC=CC1=C(NC(=O)S1)N1CC1
|
COC=Cc1sc(=O)[nH]c1N1CC1
| false
|
CCCCC1CC(C)CC1C1CC1
|
O=c1[nH]c(N2CC2)cs1
| 198.247
| 53.1957
| 0.8735
| 4
| 1
| 23
| 45.1
|
CCNCC(=C)C1=NN(N)SC1=O
|
C=C(CNCC)c1nn(N)sc1=O
| false
|
CCCCC(C)C1CC(C)CC1C
|
O=c1cn[nH]s1
| 200.267
| 54.1021
| -0.3587
| 6
| 2
| 25
| 72.94
|
CC(O)C1(CS(=O)(=O)N1)C(N)C#C
|
C#CC(N)C1(C(C)O)CS(=O)(=O)N1
| false
|
CCC(C)C1(C(C)C)CC(C)(C)C1
|
O=S1(=O)CCN1
| 204.251
| 48.1427
| -2.0005
| 4
| 3
| 25
| 92.42
|
CNC1CCN(CCS1(=O)=O)N=C
|
C=NN1CCC(NC)S(=O)(=O)CC1
| false
|
CCC1CCC(CC)C(C)(C)CC1
|
O=S1(=O)CCCNCC1
| 205.283
| 52.3735
| -0.732
| 5
| 1
| 28
| 61.77
|
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