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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C(NC2COC2)C(C)S1(=O)=O
|
CC1C(NC2COC2)C(C)S1(=O)=O
| true
|
CC1C(CC2CCC2)C(C)C1(C)C
|
O=S1(=O)CC(NC2COC2)C1
| 205.279
| 49.3745
| -0.4512
| 4
| 1
| 28
| 55.4
|
O=C1CC2(N1)C=CCC1=NSN=C21
|
O=C1CC2(C=CCc3nsnc32)N1
| false
|
CC1CC2(CCCC3CCCC32)C1
|
O=C1CC2(C=CCc3nsnc32)N1
| 193.231
| 47.1907
| 0.3656
| 4
| 1
| 20
| 54.88
|
CC(=CC#N)C1NNC(=S)NC1=N
|
CC(=CC#N)C1NNC(=S)NC1=N
| true
|
CCCC(C)C1CCC(C)CC1C
|
N=C1CNNC(=S)N1
| 195.251
| 52.8898
| -0.21555
| 4
| 4
| 22
| 83.73
|
C=C1OC=CC11OCC2=NSC=C12
|
C=C1OC=CC12OCc1nscc12
| false
|
CC1CCCC12CCC1CCCC12
|
C=C1OC=CC12OCc1nscc12
| 193.227
| 47.946
| 1.9262
| 4
| 0
| 20
| 31.35
|
O=C1CCC23CS(=O)(=O)NCC2N13
|
O=C1CCC23CS(=O)(=O)NCC2N13
| true
|
CC1CCC23CC(C)(C)CCC2C13
|
O=C1CCC23CS(=O)(=O)NCC2N13
| 202.235
| 44.3885
| -1.3372
| 3
| 1
| 23
| 66.25
|
CC1=CN(C=C1)C1=C(C)SC=C1Cl
|
Cc1ccn(-c2c(Cl)csc2C)c1
| false
|
CC1CCC(C2C(C)CCC2C)C1
|
c1ccn(-c2ccsc2)c1
| 211.717
| 58.13
| 3.80904
| 2
| 0
| 23
| 4.93
|
CC1(C)C=NNC1CS(=O)(=O)CO
|
CC1(C)C=NNC1CS(=O)(=O)CO
| true
|
CCC(C)(C)CC1CCCC1(C)C
|
C1=NNCC1
| 206.267
| 50.0693
| -0.6652
| 5
| 2
| 27
| 78.76
|
CC1(C)C2CS(=O)(=O)CN1CC=C2
|
CC1(C)C2C=CCN1CS(=O)(=O)C2
| false
|
CC1(C)CC2CCCC(C1)C2(C)C
|
O=S1(=O)CC2C=CCN(C2)C1
| 201.291
| 52.0688
| 0.6389
| 3
| 0
| 28
| 37.38
|
CCC(COC=C)CC1=CSC=N1
|
C=COCC(CC)Cc1cscn1
| false
|
CCCCC(CC)CC1CCCC1
|
c1cscn1
| 197.303
| 55.748
| 2.8719
| 3
| 0
| 28
| 22.12
|
CC1=CON2C(=N)SC=C2C1C#N
|
CC1=COn2c(csc2=N)C1C#N
| false
|
CCC1C(C)CCC2C(C)CCC12
|
N=c1scc2n1OC=CC2
| 193.231
| 46.8547
| 0.98225
| 5
| 1
| 20
| 61.8
|
CC1NS(=O)(=O)N(C1CO)C(C)=N
|
CC(=N)N1C(CO)C(C)NS1(=O)=O
| false
|
CCC1C(C)CC(C)(C)C1C(C)C
|
O=S1(=O)NCCN1
| 207.255
| 47.631
| -1.11703
| 4
| 3
| 26
| 93.49
|
OCC1COC2CS(=O)(=O)CC2N1
|
O=S1(=O)CC2NC(CO)COC2C1
| false
|
CCC1CCC2CC(C)(C)CC2C1
|
O=S1(=O)CC2NCCOC2C1
| 207.251
| 46.1913
| -1.8673
| 5
| 2
| 26
| 75.63
|
C=NOC1C2COCC2NS1(=O)=O
|
C=NOC1C2COCC2NS1(=O)=O
| true
|
CCCC1C2CCCC2CC1(C)C
|
O=S1(=O)CC2COCC2N1
| 206.223
| 44.5745
| -1.1073
| 5
| 1
| 23
| 76.99
|
CCC(C1=CSC=N1)C1=NOC=N1
|
CCC(c1cscn1)c1ncon1
| false
|
CCC(C1CCCC1)C1CCCC1
|
c1nc(Cc2cscn2)no1
| 195.247
| 48.546
| 2.068
| 5
| 0
| 22
| 51.81
|
CC1=C(N)N(CCCN)C(N)=C1Cl
|
Cc1c(Cl)c(N)n(CCCN)c1N
| false
|
CCCCC1C(C)C(C)C(C)C1C
|
c1cc[nH]c1
| 202.689
| 56.6752
| 0.96312
| 4
| 3
| 28
| 82.99
|
ClC1=C2N(CC3=C2C2CC2O3)N=C1
|
Clc1cnn2c1C1=C(C2)OC2CC12
| false
|
CC1CCC2CC3CC4CC4C3C12
|
c1cc2n(n1)CC1=C2C2CC2O1
| 194.621
| 47.137
| 1.6799
| 3
| 0
| 20
| 27.05
|
CC=C1C(=O)N=C2N(O)SC(O)=C12
|
CC=C1C(=O)N=C2C1=C(O)SN2O
| false
|
CCC1C(C)CC2C(C)CC(C)C12
|
C=C1C(=O)N=C2NSC=C12
| 198.203
| 47.0703
| 0.994
| 5
| 2
| 19
| 73.13
|
NC(=N)C1=C(CN2CC2)SC(=O)S1
|
N=C(N)c1sc(=O)sc1CN1CC1
| false
|
CC1CC(CC2CC2)C(C(C)C)C1
|
O=c1scc(CN2CC2)s1
| 215.303
| 54.7591
| 0.26947
| 5
| 2
| 22
| 69.95
|
CC1=NN(O)C2=C1SC(C=C)=C2C
|
C=Cc1sc2c(C)nn(O)c2c1C
| false
|
CCC1CC2C(C)CC(C)C2C1C
|
c1cc2[nH]ncc2s1
| 194.259
| 54.3595
| 2.59494
| 4
| 1
| 23
| 38.05
|
C=CC1NNC(=S)NC1C(=C)C=C
|
C=CC(=C)C1NC(=S)NNC1C=C
| false
|
CCC(C)C1CC(C)CCC1CC
|
S=C1NCCNN1
| 195.291
| 59.1151
| 0.6341
| 2
| 3
| 26
| 36.09
|
C1NCC11CCCN=C2C=NSN12
|
C1=NSN2C1=NCCCC21CNC1
| false
|
C1CCC2(CCC2)C2CCCC2C1
|
C1=NSN2C1=NCCCC21CNC1
| 196.279
| 55.0587
| 0.4703
| 5
| 1
| 25
| 39.99
|
OC=C1C(=N)C2=C(CN2)NS1(=O)=O
|
N=C1C(=CO)S(=O)(=O)NC2=C1NC2
| false
|
CCC1C(C)C2CCC2CC1(C)C
|
C=C1C(=N)C2=C(CN2)NS1(=O)=O
| 201.207
| 45.5227
| -0.84663
| 5
| 4
| 20
| 102.28
|
OC12C3CC1CNC(CC3)S2(=O)=O
|
O=S1(=O)C2CCC3CC(CN2)C31O
| false
|
CC1(C)C2CCC3CC(CC2)C31C
|
O=S1(=O)C2CCC3CC(CN2)C31
| 203.263
| 46.4913
| -0.551
| 4
| 2
| 26
| 66.4
|
O=C1SN(C=N1)N=C1C=CC2CN12
|
O=c1ncn(N=C2C=CC3CN23)s1
| false
|
CC1CCC(CC2CCC3CC23)C1
|
O=c1ncn(N=C2C=CC3CN23)s1
| 194.219
| 48.841
| -0.2796
| 5
| 0
| 19
| 50.26
|
CC1(N)CC2N(C1)C(=S)NS2(=O)=O
|
CC1(N)CC2N(C1)C(=S)NS2(=O)=O
| true
|
CC1CC(C)(C)C2CC(C)(C)CC12
|
O=S1(=O)NC(=S)N2CCCC21
| 221.307
| 52.3569
| -1.0465
| 4
| 2
| 24
| 75.43
|
ClC1=COC(N=CNC=O)=C1C=O
|
O=CNC=Nc1occ(Cl)c1C=O
| false
|
CCCCCC1CCC(C)C1CC
|
c1ccoc1
| 200.581
| 46.4572
| 1.1513
| 4
| 1
| 18
| 71.67
|
CC1CC2=C(C=NN2)C1S(O)(=O)=O
|
CC1Cc2[nH]ncc2C1S(=O)(=O)O
| false
|
CC1CC2CCCC2C1C(C)(C)C
|
c1n[nH]c2c1CCC2
| 202.235
| 45.7453
| 0.5308
| 3
| 2
| 23
| 83.05
|
CN1C=C(C)S(=O)(=O)NN=CC1=N
|
CC1=CN(C)C(=N)C=NNS1(=O)=O
| false
|
CC1CCCC(C)(C)C(C)CC1C
|
N=C1C=NNS(=O)(=O)C=CN1
| 202.239
| 49.7942
| -0.32443
| 4
| 2
| 23
| 85.62
|
CC1=C(OC(C)(C)C)C(=O)SN1N
|
Cc1c(OC(C)(C)C)c(=O)sn1N
| false
|
CC1CC(C)C(CC(C)(C)C)C1C
|
O=c1cc[nH]s1
| 202.279
| 53.8474
| 1.10932
| 5
| 1
| 27
| 57.25
|
COC1=C(C#N)C2=NSN=C2NC1
|
COC1=C(C#N)c2nsnc2NC1
| false
|
CCC1CCC2CCCC2C1CC
|
C1=Cc2nsnc2NC1
| 194.219
| 47.9407
| 0.84468
| 6
| 1
| 19
| 70.83
|
NC1C(N)C1CCC1=C(Cl)C=CO1
|
NC1C(N)C1CCc1occc1Cl
| false
|
CC1CCCC1CCC1C(C)C1C
|
c1coc(CCC2CC2)c1
| 200.669
| 51.4798
| 1.15
| 3
| 2
| 26
| 65.18
|
CC(=O)S(=O)(=O)N1NCC(=C1)C#N
|
CC(=O)S(=O)(=O)N1C=C(C#N)CN1
| false
|
CCC1CCC(C(C)(C)C(C)C)C1
|
C1=CNNC1
| 201.207
| 43.1385
| -0.90962
| 5
| 1
| 20
| 90.27
|
O=CC=CC#CC1=C(SC=N1)C#N
|
N#Cc1scnc1C#CC=CC=O
| false
|
CCCCCCC1CCCC1CC
|
c1cscn1
| 188.211
| 48.911
| 1.12138
| 4
| 0
| 17
| 53.75
|
CNC1CCN(C(N)=S)C(=C)C1O
|
C=C1C(O)C(NC)CCN1C(N)=S
| false
|
CCC1CCC(C(C)C)C(C)C1C
|
C=C1CCCCN1
| 201.295
| 56.1029
| -0.6017
| 3
| 3
| 28
| 61.52
|
CN(CC1(CO1)S(O)(=O)=O)C1CC1
|
CN(CC1(S(=O)(=O)O)CO1)C1CC1
| false
|
CC(CC1(C(C)(C)C)CC1)C1CC1
|
C1CC1NCC1CO1
| 207.251
| 45.8836
| -0.3051
| 4
| 1
| 26
| 70.14
|
NNS(=O)(=O)C1CCN2C1CC2=O
|
NNS(=O)(=O)C1CCN2C(=O)CC12
| false
|
CCC(C)(C)C1CCC2C(C)CC21
|
O=C1CC2CCCN12
| 205.239
| 44.7659
| -1.8473
| 4
| 2
| 24
| 92.5
|
CCC(C1CO1)C1CC2=CSC=C12
|
CCC(C1CO1)C1Cc2cscc21
| false
|
CCC(C1CC1)C1CC2CCCC21
|
c1scc2c1CC2CC1CO1
| 194.299
| 54.285
| 2.8128
| 2
| 0
| 27
| 12.53
|
CN=C1NNC2CC1(CO)S2(=O)=O
|
CN=C1NNC2CC1(CO)S2(=O)=O
| true
|
CCC1CCC2CC1(CC)C2(C)C
|
N=C1NNC2CC1S2(=O)=O
| 205.239
| 46.772
| -2.0018
| 5
| 3
| 24
| 90.79
|
O=S1(=O)COC2CNC2CCC#C1
|
O=S1(=O)C#CCCC2NCC2OC1
| false
|
CC1(C)CCCCC2CCC2CC1
|
O=S1(=O)C#CCCC2NCC2OC1
| 201.247
| 47.4605
| -0.5296
| 4
| 1
| 24
| 55.4
|
CC(=O)N1N2CC2C2=C(O)SN=C12
|
CC(=O)N1c2nsc(O)c2C2CN21
| false
|
CC(C)C1C2CC2C2C(C)CCC12
|
c1snc2c1C1CN1N2
| 197.219
| 46.3858
| 0.4869
| 5
| 1
| 20
| 56.44
|
ClC1=C2C=CCN2C(NNC=O)=C1
|
O=CNNc1cc(Cl)c2n1CC=C2
| false
|
CCCCC1CC(C)C2CCCC12
|
C1=Cc2cccn2C1
| 197.625
| 51.2984
| 1.2412
| 3
| 2
| 21
| 46.06
|
CCC1=CC2NC(=S)NC(=N)C2=C1
|
CCC1=CC2NC(=S)NC(=N)C2=C1
| true
|
CCC1CC2CC(C)CC(C)C2C1
|
N=C1NC(=S)NC2C=CC=C12
| 193.275
| 56.8411
| 1.08637
| 2
| 3
| 24
| 47.91
|
CN1CCC=CC(=N)N1S(N)(=O)=O
|
CN1CCC=CC(=N)N1S(N)(=O)=O
| true
|
CC1CCCCC(C)C1C(C)(C)C
|
N=C1C=CCCNN1
| 204.255
| 49.0599
| -0.72413
| 4
| 2
| 25
| 90.49
|
CC(O)C12CC1(CCN2)S(C)(=O)=O
|
CC(O)C12CC1(S(C)(=O)=O)CCN2
| false
|
CC(C)C12CCCC1(C(C)(C)C)C2
|
C1CC2CC2N1
| 205.279
| 49.2233
| -0.7136
| 4
| 2
| 28
| 66.4
|
CC1(C)C2=C(C=NS2)C=CCC1=O
|
CC1(C)C(=O)CC=Cc2cnsc21
| false
|
CC1CCCC2CCCC2C1(C)C
|
O=C1CC=Cc2cnsc2C1
| 193.271
| 53.798
| 2.4067
| 3
| 0
| 24
| 29.96
|
ONC1=NC2=C(SN=C2OC1)C#C
|
C#Cc1snc2c1N=C(NO)CO2
| false
|
CCC1CCC2CCC(CC)C2C1
|
C1=Nc2csnc2OC1
| 195.203
| 47.5612
| 0.5256
| 6
| 2
| 18
| 66.74
|
ClC1=CN(OC1=O)C1C=CNC1=O
|
O=C1NC=CC1n1cc(Cl)c(=O)o1
| false
|
CC1CC(C2CCCC2C)CC1C
|
O=C1NC=CC1n1ccc(=O)o1
| 200.581
| 44.2977
| 0.2793
| 4
| 1
| 18
| 64.24
|
O=S1(=O)CC23CCCN2C3C=CN1
|
O=S1(=O)CC23CCCN2C3C=CN1
| true
|
CC1(C)CCCC2C3CCCC23C1
|
O=S1(=O)CC23CCCN2C3C=CN1
| 200.263
| 48.5215
| -0.3501
| 3
| 1
| 25
| 49.18
|
CC1CC1(C)CC(=C)C1=CC=NS1
|
C=C(CC1(C)CC1C)c1ccns1
| false
|
CC(CC1(C)CC1C)C1CCCC1
|
C=C(CC1CC1)c1ccns1
| 193.315
| 57.653
| 3.5925
| 2
| 0
| 28
| 12.89
|
ON1C(=N)NCC1=CC1=CSC=C1
|
N=C1NCC(=Cc2ccsc2)N1O
| false
|
CC1CCC(CC2CCCC2)C1C
|
N=C1NCC(=Cc2ccsc2)N1
| 195.247
| 51.6509
| 1.31817
| 3
| 3
| 22
| 59.35
|
C=C1NC(=S)NC2CCNC2C1=C
|
C=C1NC(=S)NC2CCNC2C1=C
| true
|
CC1CC(C)C(C)C2CCCC2C1
|
C=C1NC(=S)NC2CCNC2C1=C
| 195.291
| 57.3451
| 0.2645
| 2
| 3
| 26
| 36.09
|
CC(O)CS(=O)(=O)CC1=CNC=C1
|
CC(O)CS(=O)(=O)Cc1cc[nH]c1
| false
|
CC(C)CC(C)(C)CC1CCCC1
|
c1cc[nH]c1
| 203.263
| 49.9643
| 0.3103
| 3
| 2
| 26
| 70.16
|
CC1=C(CC=O)C2=NOCCN2S1
|
CC1=C(CC=O)C2=NOCCN2S1
| true
|
CCCC1C(C)CC2CCCCC21
|
C1=CC2=NOCCN2S1
| 198.247
| 51.065
| 1.1569
| 5
| 0
| 23
| 41.9
|
ON1C(=O)C=C(Cl)C=C1OCC#C
|
C#CCOc1cc(Cl)cc(=O)n1O
| false
|
CCCCC1CC(C)CC(C)C1C
|
O=c1cccc[nH]1
| 199.593
| 47.2245
| 0.751
| 4
| 1
| 19
| 51.46
|
N=CN1C=NC2CC3=C(SC=C3)C12
|
N=CN1C=NC2Cc3ccsc3C21
| false
|
CCC1CCC2CC3CCCC3C12
|
C1=NC2Cc3ccsc3C2N1
| 191.259
| 53.6667
| 1.66487
| 3
| 1
| 22
| 39.45
|
CN1SC(=O)C2=C1C1CC2C=CC1
|
Cn1sc(=O)c2c1C1CC=CC2C1
| false
|
CC1CC(C)C2C3CCCC(C3)C12
|
O=c1s[nH]c2c1C1C=CCC2C1
| 193.271
| 53.416
| 1.9776
| 3
| 0
| 24
| 22
|
CC1(NCCNC(=S)NN=C1)C=C
|
C=CC1(C)C=NNC(=S)NCCN1
| false
|
CCC1(C)CCCCC(C)CCC1
|
S=C1NCCNCC=NN1
| 198.295
| 58.8331
| -0.0158
| 3
| 3
| 27
| 48.45
|
CC1(CNC(=S)N1)C1CN1CC=O
|
CC1(C2CN2CC=O)CNC(=S)N1
| false
|
CCCC1CC1C1(C)CCC(C)C1
|
S=C1NCC(C2CN2)N1
| 199.279
| 53.5664
| -0.8941
| 3
| 2
| 26
| 44.14
|
CC1=C(N)C(O)=C(CO)C(Cl)=C1Cl
|
Cc1c(N)c(O)c(CO)c(Cl)c1Cl
| false
|
CCC1C(C)C(C)C(C)C(C)C1C
|
c1ccccc1
| 222.071
| 53.199
| 2.08192
| 3
| 3
| 22
| 66.48
|
CC(C=C)C1C2C(NC(=S)N12)C=O
|
C=CC(C)C1C2C(C=O)NC(=S)N12
| false
|
CCC(C)C1C2C(C)CC(CC)C12
|
S=C1NCC2CN12
| 196.275
| 54.3617
| 0.3169
| 2
| 1
| 25
| 32.11
|
CCC1OC2C3NC(=S)NC1C23N
|
CCC1OC2C3NC(=S)NC1C32N
| false
|
CCC1CC2C3CC(C)CC1C32C
|
S=C1NC2COC3C(N1)C23
| 199.279
| 52.3158
| -0.9102
| 3
| 3
| 26
| 59.31
|
CC1OCC2C3C2S(=O)(=O)C1N3C
|
CC1OCC2C3C2S(=O)(=O)C1N3C
| true
|
CC1CCC2C3C(C)C1C(C)(C)C23
|
O=S1(=O)C2COCC3C(N2)C31
| 203.263
| 46.9508
| -0.5416
| 4
| 0
| 26
| 46.61
|
CC(C)C(=O)C(C)C1=C(C)SN=C1
|
Cc1sncc1C(C)C(=O)C(C)C
| false
|
CC(C)C(C)C(C)C1CCCC1C
|
c1cnsc1
| 197.303
| 55.111
| 2.78012
| 3
| 0
| 28
| 29.96
|
CC=C(C)C(NC(N)=S)=CCCN
|
CC=C(C)C(=CCCN)NC(N)=S
| false
|
CCCCC(CC(C)C)C(C)CC
| 199.323
| 61.1065
| 1.0185
| 2
| 3
| 30
| 64.07
|
|
C=C1C2OCC2NC2CS(=O)(=O)C12
|
C=C1C2OCC2NC2CS(=O)(=O)C12
| true
|
CC1C2CCC2CC2CC(C)(C)C21
|
C=C1C2OCC2NC2CS(=O)(=O)C12
| 201.247
| 47.1665
| -0.9212
| 4
| 1
| 24
| 55.4
|
CCCC1=C(C(C=O)=CS1)[N+]([O-])=O
|
CCCc1scc(C=O)c1[N+](=O)[O-]
| false
|
CCCC1CCC(CC)C1C(C)C
|
c1ccsc1
| 199.231
| 50.3559
| 2.4213
| 4
| 0
| 22
| 60.21
|
CN1CCC1CC(=O)C1=NC=CS1
|
CN1CCC1CC(=O)c1nccs1
| false
|
CC(CC1CCC1C)C1CCCC1
|
O=C(CC1CCN1)c1nccs1
| 196.275
| 52.0965
| 1.42
| 4
| 0
| 25
| 33.2
|
CCC1(C)NC2=C(C)SC(C=C)=C12
|
C=Cc1sc(C)c2c1C(C)(CC)N2
| false
|
CCC1CC(C)C2CC(C)(CC)C12
|
c1scc2c1CN2
| 193.315
| 60.4127
| 3.75022
| 2
| 1
| 28
| 12.03
|
CC=C1C=C(NS1(=O)=O)C(C)CN
|
CC=C1C=C(C(C)CN)NS1(=O)=O
| false
|
CCC(C)C1CC(CC)C(C)(C)C1
|
C=C1C=CNS1(=O)=O
| 202.279
| 52.1139
| 0.3019
| 3
| 2
| 27
| 72.19
|
CCC1N=C(CN)N(OC)S1(=O)=O
|
CCC1N=C(CN)N(OC)S1(=O)=O
| true
|
CCC1CC(CC)C(C)(C)C1CC
|
O=S1(=O)CN=CN1
| 207.255
| 48.3362
| -0.7135
| 5
| 1
| 26
| 84.99
|
CNC1=C(SC=C1)C=CCON=C
|
C=NOCC=Cc1sccc1NC
| false
|
CCCCCCC1CCCC1CC
|
c1ccsc1
| 196.275
| 58.4007
| 2.4352
| 4
| 1
| 25
| 33.62
|
CS(=O)(=O)N1NCC2C(=O)CC=C12
|
CS(=O)(=O)N1NCC2C(=O)CC=C21
| false
|
CC1CCC2C1CCC2C(C)(C)C
|
O=C1CC=C2NNCC12
| 202.235
| 45.8825
| -0.7609
| 4
| 1
| 23
| 66.48
|
CC1(OCS1(=O)=O)C1=C(N)N=CN1
|
CC1(c2[nH]cnc2N)OCS1(=O)=O
| false
|
CC1CCCC1C1(C)CCC1(C)C
|
O=S1(=O)COC1c1cnc[nH]1
| 203.223
| 45.2239
| -0.4329
| 5
| 2
| 22
| 98.07
|
CN(C=N)N1CC2CCN2S1(=O)=O
|
CN(C=N)N1CC2CCN2S1(=O)=O
| true
|
CCC(C)C1CC2CCC2C1(C)C
|
O=S1(=O)NCC2CCN21
| 204.255
| 47.2835
| -0.92503
| 3
| 1
| 25
| 67.71
|
CC(C)CC1CC=CCS(=O)(=O)O1
|
CC(C)CC1CC=CCS(=O)(=O)O1
| true
|
CC(C)CC1CCCCC(C)(C)C1
|
O=S1(=O)CC=CCCO1
| 204.291
| 51.8718
| 1.7074
| 3
| 0
| 29
| 43.37
|
NC1C2=C(CCC1=NO)NC(=O)S2
|
NC1C(=NO)CCc2[nH]c(=O)sc21
| false
|
CCC1CCC2CC(C)CC2C1C
|
N=C1CCc2[nH]c(=O)sc2C1
| 199.235
| 49.4106
| 0.2126
| 5
| 3
| 22
| 91.47
|
CC#CS(=O)(=O)C1=CC2OCC1O2
|
CC#CS(=O)(=O)C1=CC2OCC1O2
| true
|
CCCC(C)(C)C1CC2CCC1C2
|
C1=CC2OCC1O2
| 200.215
| 45.0658
| 0.021
| 4
| 0
| 21
| 52.6
|
CC1CC(=O)CNC(C#N)S1(=O)=O
|
CC1CC(=O)CNC(C#N)S1(=O)=O
| true
|
CCC1CCC(C)CC(C)C1(C)C
|
O=C1CCS(=O)(=O)CNC1
| 202.235
| 45.4095
| -0.79822
| 5
| 1
| 23
| 87.03
|
CC(C(C)=O)C1=C(Cl)C(=O)C=NO1
|
CC(=O)C(C)c1oncc(=O)c1Cl
| false
|
CC(C)C(C)C1CCCC(C)C1C
|
O=c1cconc1
| 201.609
| 46.879
| 1.3807
| 4
| 0
| 21
| 60.17
|
NCC1=C(CNC(=O)C1)S(N)(=O)=O
|
NCC1=C(S(N)(=O)=O)CNC(=O)C1
| false
|
CCC1CC(C)CCC1C(C)(C)C
|
O=C1CC=CCN1
| 205.239
| 46.8143
| -1.9924
| 4
| 3
| 24
| 115.28
|
CC1(C)NC2=CC(Cl)=CN2NC1=N
|
CC1(C)Nc2cc(Cl)cn2NC1=N
| false
|
CC1CC2CC(C)C(C)(C)CC2C1
|
N=C1CNc2cccn2N1
| 198.657
| 54.2311
| 1.86637
| 3
| 3
| 24
| 52.84
|
CC1=CN(C(=O)S1)C1=C(C)COC1
|
CC1=C(n2cc(C)sc2=O)COC1
| false
|
CC1CC(C)C(C2CCCC2C)C1
|
O=c1sccn1C1=CCOC1
| 197.259
| 53.025
| 1.47942
| 4
| 0
| 24
| 31.23
|
NC1=C(Cl)C=C2N1NCC2(O)C=O
|
Nc1c(Cl)cc2n1NCC2(O)C=O
| false
|
CCC1(C)CCC2C(C)C(C)CC21
|
c1cc2n(c1)NCC2
| 201.613
| 48.0429
| -0.3327
| 5
| 3
| 21
| 80.28
|
N=CN1C=CCCCS(=O)(=O)C=N1
|
N=CN1C=CCCCS(=O)(=O)C=N1
| true
|
CCC1CCCCCC(C)(C)CC1
|
O=S1(=O)C=NNC=CCCC1
| 201.251
| 51.2755
| 0.56107
| 4
| 1
| 24
| 73.59
|
CCOC1CCC(CO)NS1(=O)=O
|
CCOC1CCC(CO)NS1(=O)=O
| true
|
CCCC1CCC(CC)CC1(C)C
|
O=S1(=O)CCCCN1
| 209.267
| 47.5773
| -0.5769
| 4
| 2
| 28
| 75.63
|
CC1C2C=CC(CS(=O)(=O)N12)C=C
|
C=CC1C=CC2C(C)N2S(=O)(=O)C1
| false
|
CCC1CCC2C(C)C2C(C)(C)C1
|
O=S1(=O)CCC=CC2CN21
| 199.275
| 51.7028
| 0.7609
| 2
| 0
| 26
| 37.15
|
C=C1COC2=C1S(=O)(=O)COCC2
|
C=C1COC2=C1S(=O)(=O)COCC2
| true
|
CC1CCC2CCCCC(C)(C)C12
|
C=C1COC2=C1S(=O)(=O)COCC2
| 202.231
| 46.4738
| 0.577
| 4
| 0
| 23
| 52.6
|
CC1OC2CCC(O)S(=O)(=O)C12C
|
CC1OC2CCC(O)S(=O)(=O)C12C
| true
|
CC1CCC2CC(C)C2(C)C1(C)C
|
O=S1(=O)CCCC2OCC21
| 206.263
| 46.9006
| 0.0594
| 4
| 1
| 27
| 63.6
|
COC=CC(C=O)=CS(=O)(=O)C#C
|
C#CS(=O)(=O)C=C(C=O)C=COC
| false
|
CCCCC(CC)CC(C)(C)CC
| 200.215
| 48.0488
| 0.2348
| 4
| 0
| 21
| 60.44
|
|
CNCS(=O)(=O)C(C)C#CC1CN1
|
CNCS(=O)(=O)C(C)C#CC1CN1
| true
|
CCCC(C)(C)C(C)CCC1CC1
|
C1CN1
| 202.279
| 51.8752
| -1.0582
| 4
| 2
| 27
| 68.11
|
CC1=C(OC=CC2CCC2)SN=N1
|
Cc1nnsc1OC=CC1CCC1
| false
|
CC1CCCC1CCCC1CCC1
|
C(=CC1CCC1)Oc1cnns1
| 196.275
| 51.755
| 2.53912
| 4
| 0
| 25
| 35.01
|
CC1CCNN=C(C1)NC(=S)NO
|
CC1CCNN=C(NC(=S)NO)C1
| false
|
CCC(C)CC1CCCCC(C)C1
|
C1=NNCCCC1
| 202.283
| 54.4916
| 0.1727
| 4
| 4
| 27
| 68.68
|
CN1C(CC#N)C(CC=O)S1(=O)=O
|
CN1C(CC#N)C(CC=O)S1(=O)=O
| true
|
CCCC1C(C)C(C)(C)C1CCC
|
O=S1(=O)CCN1
| 202.235
| 45.1698
| -0.49852
| 4
| 0
| 23
| 78.24
|
O=C1SC=C2CCC(CC#N)=CN12
|
N#CCC1=Cn2c(csc2=O)CC1
| false
|
CCCC1CCC2CCC(C)C2C1
|
O=c1scc2n1C=CCC2
| 192.243
| 51.403
| 1.61058
| 4
| 0
| 21
| 45.79
|
CN=C1CC(C)C(=C)CN1C(N)=S
|
C=C1CN(C(N)=S)C(=NC)CC1C
| false
|
CCC1CC(C)C(C)CC1C(C)C
|
C=C1CCC(=N)NC1
| 197.307
| 59.7714
| 1.1563
| 2
| 1
| 28
| 41.62
|
N=C1SNC2=C1NCC(CC2)C=O
|
N=c1s[nH]c2c1NCC(C=O)CC2
| false
|
CCC1CCC2CCC(C)C2CC1
|
N=c1s[nH]c2c1NCCCC2
| 197.263
| 50.8891
| 0.72887
| 4
| 3
| 24
| 68.74
|
COC=C1OC=NC2=C1C(C)=CS2
|
COC=C1OC=Nc2scc(C)c21
| false
|
CCCC1CCCC2CCC(C)C12
|
C=C1OC=Nc2sccc21
| 195.243
| 53.279
| 2.69132
| 4
| 0
| 22
| 30.82
|
NC(=O)C(O)C=CC1CNC(=S)N1
|
NC(=O)C(O)C=CC1CNC(=S)N1
| true
|
CC1CCC(CCC(C)C(C)C)C1
|
S=C1NCCN1
| 201.251
| 51.8656
| -1.7649
| 3
| 4
| 24
| 87.38
|
CN1CC=C(CNS1(=O)=O)C(C)=C
|
C=C(C)C1=CCN(C)S(=O)(=O)NC1
| false
|
CC(C)C1CCC(C)C(C)(C)CC1
|
O=S1(=O)NCC=CCN1
| 202.279
| 52.4495
| 0.2687
| 2
| 1
| 27
| 49.41
|
OCC12CCC(C1)C1N2CS1(=O)=O
|
O=S1(=O)CN2C1C1CCC2(CO)C1
| false
|
CCC12CCC(C1)C1C2CC1(C)C
|
O=S1(=O)CN2C3CCC(C3)C21
| 203.263
| 46.5716
| -0.4548
| 4
| 1
| 26
| 57.61
|
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