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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1C23CCC(CC2CS1(=O)=O)N3
|
O=S1(=O)CC2CC3CCC2(N3)C1O
| false
|
CC1C(C)(C)CC2CC3CCC21C3
|
O=S1(=O)CC2CC3CCC2(C1)N3
| 203.263
| 46.7893
| -0.7561
| 4
| 2
| 26
| 66.4
|
CCS(=O)(=O)NN=CC=C(C)NC
|
CCS(=O)(=O)NN=CC=C(C)NC
| true
|
CCC(C)CCCCC(C)(C)CC
| 205.283
| 53.9052
| 0.0347
| 4
| 2
| 28
| 70.56
|
|
CC12NC(=O)OC3C1NC3S2(=O)=O
|
CC12NC(=O)OC3C1NC3S2(=O)=O
| true
|
CC1CC2C3CC2C(C)(C1)C3(C)C
|
O=C1NC2C3NC(C3O1)S2(=O)=O
| 204.207
| 41.4412
| -1.4627
| 5
| 2
| 21
| 84.5
|
CNN1C(SC(C#C)=C1O)=NOC
|
C#Cc1sc(=NOC)n(NC)c1O
| false
|
CCCC1CC(CC)C(C)C1CC
|
N=c1[nH]ccs1
| 199.235
| 49.7655
| -0.1281
| 6
| 2
| 22
| 58.78
|
NC1=CS(=O)(=O)C2COC3CC23C1
|
NC1=CS(=O)(=O)C2COC3CC32C1
| false
|
CC1CC(C)(C)C2CCC3CC32C1
|
O=S1(=O)C=CCC23CC2OCC31
| 201.247
| 46.3852
| -0.2375
| 4
| 1
| 24
| 69.39
|
C=CS(=O)(=O)C1(COC1)OCC#N
|
C=CS(=O)(=O)C1(OCC#N)COC1
| false
|
CCCCC1(C(C)(C)CC)CCC1
|
C1COC1
| 203.219
| 44.2318
| -0.18862
| 5
| 0
| 22
| 76.39
|
NC(=S)N1CCN(CCC1=O)N=C
|
C=NN1CCC(=O)N(C(N)=S)CC1
| false
|
CCC1CCC(C)C(C(C)C)CC1
|
O=C1CCNCCN1
| 200.267
| 54.2374
| -0.6201
| 4
| 1
| 25
| 61.93
|
CC(=C)C=C(C)NS(=O)(=O)C=NO
|
C=C(C)C=C(C)NS(=O)(=O)C=NO
| false
|
CCCC(C)(C)CC(C)CC(C)C
| 204.251
| 50.905
| 0.8032
| 4
| 2
| 25
| 78.76
|
|
OCC1=C(O)SC(=C1)N=CN1CC1
|
OCc1cc(N=CN2CC2)sc1O
| false
|
CCC1CC(CCC2CC2)CC1C
|
C(=Nc1cccs1)N1CC1
| 198.247
| 51.6316
| 0.9214
| 4
| 2
| 23
| 55.83
|
C#CC1C#CCNN=C2SC=C1S2
|
C#CC1C#CCNN=C2SC=C1S2
| true
|
CCC1CCCCCC2CCC1C2
|
C1#CCC2=CSC(=NNC1)S2
| 206.295
| 58.8017
| 1.4348
| 4
| 1
| 19
| 24.39
|
CC=C1CC=CCOC2=NSC=C12
|
CC=C1CC=CCOc2nscc21
| false
|
CCC1CCCCCC2CCCC12
|
C=C1CC=CCOc2nscc21
| 193.271
| 55.017
| 2.8851
| 3
| 0
| 24
| 22.12
|
CC12CC(OC1S(=O)(=O)O2)C1CN1
|
CC12CC(C3CN3)OC1S(=O)(=O)O2
| false
|
CC1(C)CC2(C)CC(C3CC3)CC12
|
O=S1(=O)OC2CC(C3CN3)OC21
| 205.235
| 43.4785
| -0.8081
| 5
| 1
| 24
| 74.54
|
COC1=C2C=CSN2C(C#C)=C1O
|
C#Cc1c(O)c(OC)c2ccsn12
| false
|
CCC1C(C)C(CC)C2CCCC12
|
c1cc2ccsn2c1
| 193.227
| 51.4258
| 1.6963
| 4
| 1
| 20
| 33.87
|
CNN1CC2CC(OS1(=O)=O)C2C
|
CNN1CC2CC(OS1(=O)=O)C2C
| true
|
CCC1CC2CC(CC1(C)C)C2C
|
O=S1(=O)NCC2CC(C2)O1
| 206.267
| 46.8295
| -0.2776
| 4
| 1
| 27
| 58.64
|
S=C1NOCC2CC3CCC3NN12
|
S=C1NOCC2CC3CCC3NN12
| true
|
CC1CCCC2CC3CCC3CC12
|
S=C1NOCC2CC3CCC3NN12
| 199.279
| 51.5774
| 0.1636
| 3
| 2
| 26
| 36.53
|
NCCN(C=N)C1=CC=NC=C1Cl
|
N=CN(CCN)c1ccncc1Cl
| false
|
CCCC(CC)C1CCCCC1C
|
c1ccncc1
| 198.657
| 54.4311
| 1.10717
| 3
| 2
| 24
| 66
|
O=CN(CC1CCC1)C1=CN=NS1
|
O=CN(CC1CCC1)c1cnns1
| false
|
CCC(CC1CCC1)C1CCCC1
|
c1nnsc1NCC1CCC1
| 197.263
| 50.66
| 1.301
| 4
| 0
| 24
| 46.09
|
CCCC(C=C)N(C)C1=CSN=N1
|
C=CC(CCC)N(C)c1csnn1
| false
|
CCCC(CC)C(C)C1CCCC1
|
c1csnn1
| 197.307
| 57.205
| 2.329
| 4
| 0
| 28
| 29.02
|
CN1SC(N)=C(N2CC=CC2)C1=O
|
Cn1sc(N)c(N2CC=CC2)c1=O
| false
|
CC1CC(C)C(C2CCCC2)C1C
|
O=c1[nH]scc1N1CC=CC1
| 197.263
| 55.3254
| 0.4052
| 5
| 1
| 24
| 51.26
|
CC(N1CCC1)C1=NC(O)=C(C)S1
|
Cc1sc(C(C)N2CCC2)nc1O
| false
|
CC1CC(C(C)C2CCC2)CC1C
|
c1csc(CN2CCC2)n1
| 198.291
| 53.1208
| 1.92382
| 4
| 1
| 27
| 36.36
|
CC1(CCO1)C(=O)C1=NNSC1=O
|
CC1(C(=O)c2n[nH]sc2=O)CCO1
| false
|
CC1CCCC1C(C)C1(C)CCC1
|
O=C(c1n[nH]sc1=O)C1CCO1
| 200.219
| 46.0392
| 0.1931
| 5
| 1
| 21
| 72.05
|
NCCCC12CN1C(=N)NS2(=O)=O
|
N=C1NS(=O)(=O)C2(CCCN)CN12
| false
|
CCCCC12CC1C(C)CC2(C)C
|
N=C1NS(=O)(=O)C2CN12
| 204.255
| 47.5076
| -1.39503
| 4
| 3
| 25
| 99.05
|
CN=C1N(NC(N)=S)C=CC11CC1
|
CN=C1N(NC(N)=S)C=CC12CC2
| false
|
CCC1C(CC(C)C)CCC12CC2
|
N=C1NC=CC12CC2
| 196.279
| 55.9261
| 0.3724
| 2
| 2
| 25
| 53.65
|
CC(NC1C(N)C1C=C)S(O)(=O)=O
|
C=CC1C(N)C1NC(C)S(=O)(=O)O
| false
|
CCC1C(C)C1CC(C)C(C)(C)C
|
C1CC1
| 206.267
| 49.5967
| -0.6785
| 4
| 3
| 27
| 92.42
|
CC=C1C2(C)C3OCC(C23)S1(=O)=O
|
CC=C1C2(C)C3OCC(C32)S1(=O)=O
| false
|
CCC1C(C)(C)C2CCC3C2C31C
|
C=C1C2C3OCC(C32)S1(=O)=O
| 200.259
| 47.8018
| 0.7221
| 3
| 0
| 25
| 43.37
|
OC=C1CNNC2=C(SC=C12)C=C
|
C=Cc1scc2c1NNCC2=CO
| false
|
CCC1CCC2C(CC)CCCC12
|
C=C1CNNc2cscc21
| 194.259
| 56.6412
| 2.2201
| 4
| 3
| 23
| 44.29
|
CCC1=NN=CCC2=CC=C(C1)S2
|
CCC1=NN=CCc2ccc(s2)C1
| false
|
CCC1CCCCC2CCC(C1)C2
|
C1=NN=CCc2ccc(s2)C1
| 192.287
| 57.945
| 2.6835
| 3
| 0
| 25
| 24.72
|
C=CC1=CC=C(NC2=NNC=C2)S1
|
C=Cc1ccc(Nc2cc[nH]n2)s1
| false
|
CCC1CCC(CC2CCCC2)C1
|
c1csc(Nc2cc[nH]n2)c1
| 191.259
| 56.2804
| 2.8578
| 3
| 2
| 22
| 40.71
|
O1C2=NC=CN2C=CC2=CSN=C12
|
C1=Cn2ccnc2Oc2nscc21
| false
|
C1CC2CCC3CCCC3CC2C1
|
C1=Cn2ccnc2Oc2nscc21
| 191.215
| 49.639
| 2.0732
| 5
| 0
| 18
| 39.94
|
CC1(C=CCNC(=S)NC=N1)C#C
|
C#CC1(C)C=CCNC(=S)NC=N1
| false
|
CCC1(C)CCCCC(C)CCC1
|
S=C1NC=NCC=CCN1
| 193.275
| 58.6064
| 0.4405
| 2
| 2
| 24
| 36.42
|
CCC(N)C(C)CC=CS(O)(=O)=O
|
CCC(N)C(C)CC=CS(=O)(=O)O
| false
|
CCC(C)C(C)CCCC(C)(C)C
| 207.295
| 52.736
| 1.1514
| 3
| 2
| 30
| 80.39
|
|
CC(C)(CCN)CN1SN=CC1=O
|
CC(C)(CCN)Cn1sncc1=O
| false
|
CCCC(C)(C)CC1CCCC1C
|
O=c1cns[nH]1
| 201.295
| 53.8264
| 0.6798
| 5
| 1
| 28
| 60.91
|
CC1=C(C(O)=O)C2=C(OC(N)=N2)S1
|
Cc1sc2oc(N)nc2c1C(=O)O
| false
|
CC1CC2CC(C)C(C(C)C)C2C1
|
c1nc2ccsc2o1
| 198.203
| 47.9947
| 1.47812
| 5
| 2
| 19
| 89.35
|
OC12CCC(C1)C(CS2(=O)=O)C=C
|
C=CC1CS(=O)(=O)C2(O)CCC1C2
| false
|
CCC1CC(C)(C)C2(C)CCC1C2
|
O=S1(=O)CCC2CCC1C2
| 202.275
| 49.7646
| 0.7057
| 3
| 1
| 27
| 54.37
|
CC1C2OC(CC3=C2SC=N3)C1=O
|
CC1C(=O)C2Cc3ncsc3C1O2
| false
|
CC1C2CC3CCCC3C(C2)C1C
|
O=C1CC2OC1Cc1ncsc12
| 195.243
| 47.603
| 1.3443
| 4
| 0
| 22
| 39.19
|
CC1(N)CCC1C1=C(N)NSC1=O
|
CC1(N)CCC1c1c(N)[nH]sc1=O
| false
|
CC1CCC(C)C1C1CCC1(C)C
|
O=c1s[nH]cc1C1CCC1
| 199.279
| 53.9195
| 0.6134
| 4
| 3
| 26
| 84.9
|
C=CC1OCOC2=C1N=CS2(=O)=O
|
C=CC1OCOC2=C1N=CS2(=O)=O
| true
|
CCC1CCCC2C1CCC2(C)C
|
O=S1(=O)C=NC2=C1OCOC2
| 201.203
| 45.4598
| 0.1711
| 5
| 0
| 20
| 64.96
|
NC(=O)NC1=C2CC(=O)C2=C(N)S1
|
NC(=O)Nc1sc(N)c2c1CC2=O
| false
|
CC(C)CC1CC(C)C2C(C)CC12
|
O=C1Cc2cscc21
| 197.219
| 49.972
| 0.5597
| 4
| 3
| 20
| 98.21
|
OCC1NCC2=C(OC(=O)S2)C1=C
|
C=C1c2oc(=O)sc2CNC1CO
| false
|
CCC1CCC2CC(C)CC2C1C
|
C=C1CNCc2sc(=O)oc21
| 199.231
| 49.6025
| 0.1786
| 5
| 2
| 22
| 62.47
|
OS(=O)(=O)C1NCC=C2CC=CC12
|
O=S(=O)(O)C1NCC=C2CC=CC21
| false
|
CC(C)(C)C1CCCC2CCCC21
|
C1=CC2CNCC=C2C1
| 201.247
| 48.6693
| 0.306
| 3
| 2
| 24
| 66.4
|
CC1=C(SC2=C1C=CS2)C(O)C#N
|
Cc1c(C(O)C#N)sc2sccc12
| false
|
CCC(C)C1CC2CCCC2C1C
|
c1cc2ccsc2s1
| 209.295
| 55.0118
| 2.8282
| 4
| 1
| 20
| 44.02
|
CC=CC1CNC1(C)C1=NSC=N1
|
CC=CC1CNC1(C)c1ncsn1
| false
|
CCCC1CCC1(C)C1CCCC1
|
c1nc(C2CCN2)ns1
| 195.291
| 53.5677
| 1.5488
| 4
| 1
| 26
| 37.81
|
CNCC(C)=CN(N1CC1)C(N)=S
|
CNCC(C)=CN(C(N)=S)N1CC1
| false
|
CCCC(C)CC(C(C)C)C1CC1
|
C1CN1
| 200.311
| 57.8811
| -0.1142
| 3
| 2
| 29
| 44.3
|
CC#CC12OCOC1=NNS2(=O)=O
|
CC#CC12OCOC1=NNS2(=O)=O
| true
|
CCCC12CCCC1CCC2(C)C
|
O=S1(=O)NN=C2OCOC21
| 202.191
| 42.7085
| -1.0432
| 5
| 1
| 19
| 76.99
|
CS(=O)(=O)N1CC(CCC=C1)C#C
|
C#CC1CCC=CN(S(C)(=O)=O)C1
| false
|
CCC1CCCCC(C(C)(C)C)C1
|
C1=CNCCCC1
| 199.275
| 52.2468
| 0.8049
| 2
| 0
| 26
| 37.38
|
CC1(C)C=NN=C1C1=CSC(=O)O1
|
CC1(C)C=NN=C1c1csc(=O)o1
| false
|
CC1CCC(C2CCCC2(C)C)C1
|
O=c1oc(C2=NN=CC2)cs1
| 196.231
| 51.665
| 1.516
| 5
| 0
| 21
| 54.93
|
CN(C1(C)CC1(C)C)S(=O)(=O)CO
|
CN(C1(C)CC1(C)C)S(=O)(=O)CO
| true
|
CCC(C)(C)C(C)C1(C)CC1(C)C
|
C1CC1
| 207.295
| 50.5716
| 0.3864
| 3
| 1
| 30
| 57.61
|
CC#CC1OC2OC(C=C2)S1(=O)=O
|
CC#CC1OC2C=CC(O2)S1(=O)=O
| false
|
CCCC1CC2CCC(C2)C1(C)C
|
O=S1(=O)COC2C=CC1O2
| 200.215
| 45.0438
| 0.0194
| 4
| 0
| 21
| 52.6
|
O=C1NN=C(CN=CNC2CC2)S1
|
O=c1[nH]nc(CN=CNC2CC2)s1
| false
|
CC1CCC(CCCCC2CC2)C1
|
O=c1[nH]nc(CN=CNC2CC2)s1
| 198.251
| 51.0884
| 0.1117
| 4
| 2
| 23
| 70.14
|
CN(C1COC1)C1=NC=C(Cl)C=N1
|
CN(c1ncc(Cl)cn1)C1COC1
| false
|
CC1CCC(C(C)C2CCC2)CC1
|
c1cnc(NC2COC2)nc1
| 199.641
| 50.052
| 0.965
| 4
| 0
| 23
| 38.25
|
O=CC1OC(=O)C1CC1=NSC=C1
|
O=CC1OC(=O)C1Cc1ccsn1
| false
|
CCC1CC(C)C1CC1CCCC1
|
O=C1OCC1Cc1ccsn1
| 197.215
| 45.252
| 0.4261
| 5
| 0
| 20
| 56.26
|
O=C1C=C2CS(=O)(=O)CC2N2CC12
|
O=C1C=C2CS(=O)(=O)CC2N2CC12
| true
|
CC1CC2CC(C)(C)CC2C2CC12
|
O=C1C=C2CS(=O)(=O)CC2N2CC12
| 199.231
| 46.0258
| -1.0233
| 4
| 0
| 22
| 54.22
|
CCC1=C(C=O)C2=C(NSC2=O)S1
|
CCc1sc2[nH]sc(=O)c2c1C=O
| false
|
CCC1CC2CCC(C)C2C1CC
|
O=c1s[nH]c2sccc12
| 213.283
| 55.0882
| 2.026
| 4
| 1
| 20
| 49.93
|
ClC1=CC=CC(=O)C(Cl)=C1N1CC1
|
O=c1cccc(Cl)c(N2CC2)c1Cl
| false
|
CC1CCCC(C)C(C2CC2)C1C
|
O=c1ccccc(N2CC2)c1
| 216.067
| 54.945
| 2.1736
| 2
| 0
| 20
| 20.08
|
OS(=O)(=O)C1=C2CC=CC=C2CC1
|
O=S(=O)(O)C1=C2CC=CC=C2CC1
| false
|
CC(C)(C)C1CCC2CCCCC21
|
C1=CCC2=CCCC2=C1
| 198.243
| 49.6486
| 1.8084
| 2
| 1
| 23
| 54.37
|
CC(CN)CC1=C(Cl)C(Cl)=C(C)S1
|
Cc1sc(CC(C)CN)c(Cl)c1Cl
| false
|
CCC(C)CC1CC(C)C(C)C1C
|
c1ccsc1
| 238.183
| 60.9984
| 3.50062
| 2
| 1
| 26
| 26.02
|
ON=C1NCS(=O)(=O)C2CCC1N2
|
O=S1(=O)CNC(=NO)C2CCC1N2
| false
|
CCC1CCC(C)(C)C2CCC1C2
|
N=C1NCS(=O)(=O)C2CCC1N2
| 205.239
| 46.0897
| -1.1723
| 5
| 3
| 24
| 90.79
|
CC(=O)C1CNC=C1S(=O)(=O)NO
|
CC(=O)C1CNC=C1S(=O)(=O)NO
| true
|
CCC(C)(C)C1CCCC1C(C)C
|
C1=CNCC1
| 206.223
| 44.0987
| -1.0552
| 5
| 3
| 23
| 95.5
|
O=C(CNS(=O)(=O)C#N)NN1CC1
|
N#CS(=O)(=O)NCC(=O)NN1CC1
| false
|
CCC(C)(C)CCC(C)CC1CC1
|
C1CN1
| 204.211
| 42.2512
| -2.26632
| 5
| 2
| 21
| 102.07
|
NS(=O)(=O)NCC(C=C)=CC1CC1
|
C=CC(=CC1CC1)CNS(N)(=O)=O
| false
|
CCC(CCC(C)(C)C)CC1CC1
|
C1CC1
| 202.279
| 52.1139
| 0.3019
| 2
| 2
| 27
| 72.19
|
N=C1NCC2(CC#N)NC2S1(=O)=O
|
N#CCC12CNC(=N)S(=O)(=O)C1N2
| false
|
CCCC12CCC(C)C(C)(C)C1C2
|
N=C1NCC2NC2S1(=O)=O
| 200.223
| 44.5339
| -1.47905
| 5
| 3
| 21
| 115.75
|
CC1=NN(CCOS(N)(=O)=O)CC1
|
CC1=NN(CCOS(N)(=O)=O)CC1
| true
|
CC1CCC(CCCC(C)(C)C)C1
|
C1=NNCC1
| 207.255
| 48.3582
| -0.7119
| 5
| 1
| 26
| 84.99
|
CCNCC1=NC(CN)=CC=C1Cl
|
CCNCc1nc(CN)ccc1Cl
| false
|
CCCCC1CC(CC)CCC1C
|
c1ccncc1
| 199.685
| 54.5191
| 1.3032
| 3
| 2
| 27
| 50.94
|
OCS(=O)(=O)OC(=C)CCN1CC1
|
C=C(CCN1CC1)OS(=O)(=O)CO
| false
|
CCC(C)(C)CC(C)CCC1CC1
|
C1CN1
| 207.251
| 47.2876
| -0.498
| 5
| 1
| 26
| 66.61
|
NC1CC2=C(C1)C(=NO)N(S2)C=N
|
N=Cn1sc2c(c1=NO)CC(N)C2
| false
|
CCC1CC2CC(C)CC2C1CC
|
N=c1[nH]sc2c1CCC2
| 198.251
| 49.2236
| -0.27943
| 6
| 3
| 23
| 87.39
|
CN1OC(=NN(C)C1=S)C#CC=C
|
C=CC#CC1=NN(C)C(=S)N(C)O1
| false
|
CCCCC1CC(C)C(C)C(C)C1
|
S=C1NN=CON1
| 195.247
| 54.617
| 0.583
| 3
| 0
| 22
| 28.07
|
CNS(=O)(=O)CC(C1CC1)C1CC1
|
CNS(=O)(=O)CC(C1CC1)C1CC1
| true
|
CCC(C)(C)CC(C1CC1)C1CC1
|
C1CC1CC1CC1
| 203.307
| 51.7845
| 0.9718
| 2
| 1
| 30
| 46.17
|
CC1=C(OC2COCCO2)SN=C1
|
Cc1cnsc1OC1COCCO1
| false
|
CC1CCCC1CC1CCCCC1
|
c1cc(OC2COCCO2)sn1
| 201.247
| 48.038
| 1.20322
| 5
| 0
| 24
| 40.58
|
CCC1=C(N)N2C=C(Cl)C(Cl)=C2N1
|
CCc1[nH]c2c(Cl)c(Cl)cn2c1N
| false
|
CCC1CC2C(C)C(C)CC2C1C
|
c1cc2[nH]ccn2c1
| 218.087
| 55.5581
| 2.7188
| 2
| 2
| 22
| 46.22
|
NC1=CC2=C(C=C(O)S2)N1OC=C
|
C=COn1c(N)cc2sc(O)cc21
| false
|
CCCC1C(C)CC2CC(C)CC21
|
c1cc2sccc2[nH]1
| 196.231
| 52.6692
| 1.5627
| 5
| 2
| 21
| 60.41
|
CC(=O)CC(CC=C)S(=O)(=O)C=O
|
C=CCC(CC(C)=O)S(=O)(=O)C=O
| false
|
CCCC(CC(C)C)C(C)(C)CC
| 204.247
| 49.5703
| 0.5152
| 4
| 0
| 25
| 68.28
|
|
CN=CN(N(C)C)S(=O)(=O)CCO
|
CN=CN(N(C)C)S(=O)(=O)CCO
| true
|
CCCC(C(C)C)C(C)(C)CCC
| 209.271
| 50.8146
| -1.2548
| 5
| 1
| 28
| 73.21
|
|
CC1OCC2OC(C12C)S(C)(=O)=O
|
CC1OCC2OC(S(C)(=O)=O)C12C
| false
|
CC1CCC2CC(C(C)(C)C)C12C
|
C1OCC2OCC12
| 206.263
| 47.0258
| 0.1809
| 4
| 0
| 27
| 52.6
|
CCC1COC(C2CO2)S(=O)(=O)C1
|
CCC1COC(C2CO2)S(=O)(=O)C1
| true
|
CCC1CCC(C2CC2)C(C)(C)C1
|
O=S1(=O)CCCOC1C1CO1
| 206.263
| 47.0478
| 0.1825
| 4
| 0
| 27
| 55.9
|
C=C1CCC(C2OCC=C2)S1(=O)=O
|
C=C1CCC(C2C=CCO2)S1(=O)=O
| false
|
CC1CCC(C2CCCC2)C1(C)C
|
C=C1CCC(C2C=CCO2)S1(=O)=O
| 200.259
| 49.9618
| 1.0323
| 3
| 0
| 25
| 43.37
|
CC1(C)N=CNC2=C1SC(O2)=NO
|
CC1(C)N=CNc2oc(=NO)sc21
| false
|
CCC1CC2CCCC(C)(C)C2C1
|
N=c1oc2c(s1)CN=CN2
| 199.235
| 49.0752
| 1.3199
| 6
| 2
| 22
| 70.12
|
CC1C(O)C(N)C1NC1=NSC=C1
|
CC1C(O)C(N)C1Nc1ccsn1
| false
|
CC1C(C)C(CC2CCCC2)C1C
|
c1cc(NC2CCC2)ns1
| 199.279
| 52.6709
| 0.2615
| 5
| 3
| 26
| 71.17
|
CCCOC(CN)=CS(=O)(=O)NC
|
CCCOC(=CS(=O)(=O)NC)CN
| false
|
CCCCC(CC)CC(C)(C)CC
| 208.283
| 51.3599
| -0.2377
| 4
| 2
| 29
| 81.42
|
|
OC1C2CN2C2CC(=C)S(=O)(=O)C12
|
C=C1CC2C(C(O)C3CN32)S1(=O)=O
| false
|
CC1C2CC2C2CC(C)C(C)(C)C12
|
C=C1CC2C(CC3CN32)S1(=O)=O
| 201.247
| 46.7536
| -0.8855
| 4
| 1
| 24
| 57.38
|
CC1C2CNS(=O)(=O)NCC2N1C
|
CC1C2CNS(=O)(=O)NCC2N1C
| true
|
CC1C(C)C2CCC(C)(C)CCC12
|
O=S1(=O)NCC2CNC2CN1
| 205.283
| 49.4282
| -1.2573
| 3
| 2
| 28
| 61.44
|
COC(=O)C(=CN)C=CS(N)(=O)=O
|
COC(=O)C(C=CS(N)(=O)=O)=CN
| false
|
CCC(C)C(CC)CCC(C)(C)C
| 206.223
| 46.5336
| -1.1958
| 5
| 2
| 23
| 112.48
|
|
NN1C(=CC(Cl)=C1N)C1OC1C#C
|
C#CC1OC1c1cc(Cl)c(N)n1N
| false
|
CCC1CC1C1CC(C)C(C)C1C
|
c1c[nH]c(C2CO2)c1
| 197.625
| 50.4518
| 0.5106
| 4
| 2
| 21
| 69.5
|
NC1=C(C=CS1)C(=C)C1NCC=C1
|
C=C(c1ccsc1N)C1C=CCN1
| false
|
CC1CCCC1C(C)C1CCCC1
|
C=C(c1ccsc1)C1C=CCN1
| 192.287
| 58.6961
| 1.8715
| 3
| 2
| 25
| 38.05
|
OC1=C(NCC#C)SC2=C1C=NS2
|
C#CCNc1sc2sncc2c1O
| false
|
CCCCC1CC2CCCC2C1C
|
c1cc2cnsc2s1
| 210.283
| 56.4845
| 2.1085
| 5
| 2
| 19
| 45.15
|
CC1N=CN2C3CS(=O)(=O)OCC123
|
CC1N=CN2C3CS(=O)(=O)OCC132
| false
|
CC1CCC2C3CC(C)(C)CCC123
|
O=S1(=O)CC2N3C=NCC23CO1
| 202.235
| 46.0508
| -0.8002
| 5
| 0
| 23
| 58.74
|
NN1N=C2CCNCCOC1=C2Cl
|
Nn1nc2c(Cl)c1OCCNCC2
| false
|
CC1CC2CCCCCCC1C2C
|
c1c2n[nH]c1OCCNCC2
| 202.645
| 49.4561
| -0.2252
| 5
| 2
| 24
| 65.1
|
CC1=C2C(O)C=CS(=O)(=O)N2N=C1
|
Cc1cnn2c1C(O)C=CS2(=O)=O
| false
|
CC1CCC2C1C(C)CCC2(C)C
|
O=S1(=O)C=CCc2ccnn21
| 200.219
| 45.3816
| -0.06988
| 5
| 1
| 21
| 72.19
|
NC(NC1=CSC(CO)=C1)=CC=O
|
NC(=CC=O)Nc1csc(CO)c1
| false
|
CCCC(C)CC1CCC(CC)C1
|
c1ccsc1
| 198.247
| 52.1989
| 0.6513
| 5
| 3
| 23
| 75.35
|
O=C1C2CC(C3OC2C=C3)S1(=O)=O
|
O=C1C2CC(C3C=CC2O3)S1(=O)=O
| false
|
CC1C2CC(C3CCC2C3)C1(C)C
|
O=C1C2CC(C3C=CC2O3)S1(=O)=O
| 200.215
| 43.6228
| -0.3465
| 4
| 0
| 21
| 60.44
|
CC12C(NC1=O)C1=C(SN=C1)C2=C
|
C=C1c2sncc2C2NC(=O)C12C
| false
|
CC1CC2C3CCCC3C(C)C12C
|
C=C1c2sncc2C2NC(=O)C12
| 192.243
| 50.1387
| 1.3471
| 3
| 1
| 21
| 41.99
|
CC=CC(=N)N1OC=C(Cl)C1=NO
|
CC=CC(=N)n1occ(Cl)c1=NO
| false
|
CCCC(C)C1CCC(C)C1CC
|
N=c1cco[nH]1
| 201.613
| 46.9962
| 1.42587
| 5
| 2
| 21
| 74.51
|
C=C1OCC(=O)C1N1CCS1(=O)=O
|
C=C1OCC(=O)C1N1CCS1(=O)=O
| true
|
CC1CCC(C)C1C1CCC1(C)C
|
C=C1OCC(=O)C1N1CCS1(=O)=O
| 203.219
| 44.3798
| -0.8866
| 4
| 0
| 22
| 63.68
|
CNCC1=C(Cl)C(C(C)N)=C(O)N1
|
CNCc1[nH]c(O)c(C(C)N)c1Cl
| false
|
CCCC1CC(C)C(C(C)C)C1C
|
c1cc[nH]c1
| 203.673
| 52.8336
| 1.1128
| 3
| 4
| 27
| 74.07
|
CCC(C(C)O)C1=NSC=C1NC
|
CCC(c1nscc1NC)C(C)O
| false
|
CCC1CCCC1C(CC)C(C)C
|
c1cnsc1
| 200.307
| 56.3735
| 2.0592
| 4
| 2
| 29
| 45.15
|
CC(=N)N(C(N)=O)C1=C(C)C=CS1
|
CC(=N)N(C(N)=O)c1sccc1C
| false
|
CC(C)C(C(C)C)C1CCCC1C
|
c1ccsc1
| 197.263
| 54.5191
| 1.93879
| 3
| 2
| 24
| 70.18
|
ClC1=C2C=CNC(=O)N2C=CC1=O
|
O=c1ccn2c(=O)[nH]ccc2c1Cl
| false
|
CC1CCC2C(C)CCCC2C1C
|
O=c1ccn2c(=O)[nH]ccc2c1
| 196.593
| 49.2977
| 0.6412
| 3
| 1
| 18
| 54.34
|
O=C1CN=CNCS(=O)(=O)N2CC12
|
O=C1CN=CNCS(=O)(=O)N2CC12
| true
|
CC1CCCCCC(C)(C)C2CC12
|
O=C1CN=CNCS(=O)(=O)N2CC12
| 203.223
| 45.7825
| -1.8415
| 5
| 1
| 22
| 78.61
|
CNC1CNN=C2SC=C(NC1)S2
|
CNC1CNN=C2SC=C(NC1)S2
| true
|
CCC1CCCC2CCC(CC1)C2
|
C1=C2NCCCNN=C(S1)S2
| 216.335
| 59.5531
| 0.3171
| 6
| 3
| 25
| 48.45
|
NC1CC(C=NO)N(C=C1)C(N)=S
|
NC(=S)N1C=CC(N)CC1C=NO
| false
|
CCCC1CC(C)CCC1C(C)C
|
C1=CNCCC1
| 200.267
| 54.4233
| -0.3947
| 4
| 3
| 25
| 87.87
|
CC12OC1C(O)CNC=CS2(=O)=O
|
CC12OC1C(O)CNC=CS2(=O)=O
| true
|
CC1CCCCC(C)(C)C2(C)CC12
|
O=S1(=O)C=CNCCC2OC21
| 205.235
| 45.3473
| -1.0485
| 5
| 2
| 24
| 78.93
|
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