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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(CO)=C(C)C1=CCS(=O)(=O)O1
|
CC(CO)=C(C)C1=CCS(=O)(=O)O1
| true
|
CCC(C)C(C)C1CCC(C)(C)C1
|
O=S1(=O)CC=CO1
| 204.247
| 48.4146
| 0.559
| 4
| 1
| 25
| 63.6
|
N=C1NCCCC2=C1SC(=N2)C#C
|
C#Cc1nc2c(s1)C(=N)NCCC2
| false
|
CCC1CC2CCCCC(C)C2C1
|
N=C1NCCCc2ncsc21
| 191.259
| 53.2014
| 0.98557
| 3
| 2
| 22
| 48.77
|
CC1=CC2=C(OC(C)=C(CO)O2)S1
|
CC1=C(CO)Oc2cc(C)sc2O1
| false
|
CCC1CC2CC(C)CC2CC1C
|
C1=COc2sccc2O1
| 198.243
| 50.0978
| 2.05152
| 4
| 1
| 23
| 38.69
|
COC(CCCO)CS(=O)(=O)NN
|
COC(CCCO)CS(=O)(=O)NN
| true
|
CCCCC(CC)CC(C)(C)CC
| 212.271
| 48.2267
| -1.433
| 5
| 3
| 29
| 101.65
|
|
CC12CC(ON(C=N)C(=S)N1)C2=O
|
CC12CC(ON(C=N)C(=S)N1)C2=O
| true
|
CCC1CC2CC(C)(CC1C)C2C
|
O=C1C2CC1ONC(=S)N2
| 199.235
| 49.2584
| -0.18473
| 4
| 2
| 22
| 65.42
|
NC12CC(C3CC13)C1=C(C2)N=NS1
|
NC12Cc3nnsc3C(C1)C1CC12
| false
|
CC12CC3CCCC3C(C1)C1CC12
|
C1c2nnsc2C2CC1C1CC21
| 193.275
| 49.4864
| 0.9151
| 4
| 1
| 24
| 51.8
|
CC1=NN(NC2=COC=C2Cl)C=N1
|
Cc1ncn(Nc2cocc2Cl)n1
| false
|
CC1CCC(CC2CCCC2C)C1
|
c1ncn(Nc2ccoc2)n1
| 198.613
| 47.4977
| 1.70812
| 5
| 1
| 20
| 55.88
|
NC(=S)N1CC2C3CN3CC1C2=O
|
NC(=S)N1CC2C(=O)C1CN1CC21
| false
|
CC(C)C1CC2C(C)C1CC1CC12
|
O=C1C2CN3CC3C1CN2
| 197.263
| 51.1374
| -1.2027
| 3
| 1
| 24
| 49.34
|
CNCC1C2=NSN=C2CC11CO1
|
CNCC1c2nsnc2CC12CO2
| false
|
CCCC1C2CCCC2CC12CC2
|
C1OC12Cc1nsnc1C2
| 197.263
| 48.9637
| 0.1662
| 5
| 1
| 24
| 50.34
|
ONC(=S)N1CC2NC(C=O)C2C1
|
O=CC1NC2CN(C(=S)NO)CC12
| false
|
CCC(C)C1CC2CC(CC)C2C1
|
C1NCC2NCC12
| 201.251
| 49.3589
| -1.2788
| 4
| 3
| 24
| 64.6
|
CC(=C)ON1C=CC(Cl)=C1[N+]([O-])=O
|
C=C(C)On1ccc(Cl)c1[N+](=O)[O-]
| false
|
CC(C)CC1CCC(C)C1C(C)C
|
c1cc[nH]c1
| 202.597
| 47.4904
| 2.0119
| 4
| 0
| 20
| 57.3
|
CC1OC(=O)N2CC3=C(C=CS3)C12
|
CC1OC(=O)N2Cc3sccc3C12
| false
|
CC1CC(C)C2C1CC1CCCC12
|
O=C1OCC2c3ccsc3CN12
| 195.243
| 48.546
| 2.1435
| 3
| 0
| 22
| 29.54
|
CNC1(CC1NC(=S)N(C)N)C=C
|
C=CC1(NC)CC1NC(=S)N(C)N
| false
|
CCC1(CC)CC1CC(C)C(C)C
|
C1CC1
| 200.311
| 58.0768
| -0.4171
| 3
| 3
| 29
| 53.32
|
CC1=C(N)C2=C(S1)C(CO)C1CC21
|
Cc1sc2c(c1N)C1CC1C2CO
| false
|
CCC1C2CC2C2C(C)C(C)CC12
|
c1cc2c(s1)CC1CC21
| 195.287
| 54.1432
| 1.83172
| 3
| 2
| 26
| 46.25
|
NC1=C(C=C)C2=C(COC3CC23)S1
|
C=Cc1c(N)sc2c1C1CC1OC2
| false
|
CCC1C(C)CC2CCC3CC3C21
|
c1cc2c(s1)COC1CC21
| 193.271
| 54.7574
| 2.3594
| 3
| 1
| 24
| 35.25
|
OC1C2OCC2C=C1S(=O)(=O)C=C
|
C=CS(=O)(=O)C1=CC2COC2C1O
| false
|
CCC(C)(C)C1CC2CCC2C1C
|
C1=CC2COC2C1
| 202.231
| 46.4366
| -0.1819
| 4
| 1
| 23
| 63.6
|
CC12ON(C3C4C1N4CC23)C(N)=S
|
CC12ON(C(N)=S)C3C4C1N4CC32
| false
|
CC(C)C1CC2(C)C3CC4C(C13)C42
|
C1C2C3NOC2C2C3N12
| 197.263
| 49.6744
| -0.6993
| 3
| 1
| 24
| 41.5
|
CC(C)N1C(=S)NNCC11CC1C
|
CC(C)N1C(=S)NNCC12CC2C
| false
|
CC(C)C1C(C)CCCC12CC2C
|
S=C1NNCC2(CC2)N1
| 199.323
| 57.2234
| 0.8681
| 2
| 2
| 30
| 27.3
|
CC1C=CN=C(NCS1(=O)=O)C=O
|
CC1C=CN=C(C=O)NCS1(=O)=O
| false
|
CCC1CCCC(C)C(C)(C)CC1
|
O=S1(=O)CC=CN=CNC1
| 202.235
| 49.0235
| -0.5385
| 5
| 1
| 23
| 75.6
|
CC(OC=O)S(=O)(=O)C(C)(C)C#N
|
CC(OC=O)S(=O)(=O)C(C)(C)C#N
| true
|
CCCC(C)C(C)(C)C(C)(C)CC
| 205.235
| 45.2228
| 0.22238
| 5
| 0
| 24
| 84.23
|
|
CCC(=C(C)C1CO1)S(=O)(=O)C=O
|
CCC(=C(C)C1CO1)S(=O)(=O)C=O
| true
|
CCC(C(C)C1CC1)C(C)(C)CC
|
C1CO1
| 204.247
| 48.4013
| 0.6742
| 4
| 0
| 25
| 63.74
|
CN=CN=C1NC2=C(O1)C(O)=CS2
|
CN=CN=c1[nH]c2scc(O)c2o1
| false
|
CCCCC1CC2CCC(C)C2C1
|
N=c1[nH]c2sccc2o1
| 197.219
| 50.0855
| 1.0868
| 4
| 2
| 20
| 73.88
|
COC1=CC=C(C)NS(=O)(=O)NC1
|
COC1=CC=C(C)NS(=O)(=O)NC1
| true
|
CCC1CCC(C)CC(C)(C)CC1
|
O=S1(=O)NC=CC=CCN1
| 204.251
| 48.9072
| -0.1419
| 3
| 2
| 25
| 67.43
|
CNC12CC1(C)S(=O)(=O)CC2OC
|
CNC12CC1(C)S(=O)(=O)CC2OC
| true
|
CCC1CC(C)(C)C2(C)CC12CC
|
O=S1(=O)CCC2CC21
| 205.279
| 49.3965
| -0.4496
| 4
| 1
| 28
| 55.4
|
CC1(O)C2CNC3=C(Cl)C=CN3C12
|
CC1(O)C2CNc3c(Cl)ccn3C21
| false
|
CC1CCC2C1CCC1C2C1(C)C
|
c1cc2n(c1)C1CC1CN2
| 198.653
| 51.0825
| 1.4889
| 3
| 2
| 24
| 37.19
|
S=C1NCCC2=CNC(C#C)=C2N1
|
C#Cc1[nH]cc2c1NC(=S)NCC2
| false
|
CCC1CCC2CCCC(C)CC12
|
S=C1NCCc2c[nH]cc2N1
| 191.259
| 56.6551
| 0.8385
| 1
| 3
| 22
| 39.85
|
CN1CCC2OC(C#CC1)S2(=O)=O
|
CN1CC#CC2OC(CC1)S2(=O)=O
| false
|
CC1CCCC2CC(CC1)C2(C)C
|
O=S1(=O)C2C#CCNCCC1O2
| 201.247
| 47.4708
| -0.5775
| 4
| 0
| 24
| 46.61
|
CC12CNS(=O)(=O)C1=CN=CN2O
|
CC12CNS(=O)(=O)C1=CN=CN2O
| true
|
CC1CCCC2C(C)(C)CCC12C
|
O=S1(=O)NCC2NC=NC=C21
| 203.223
| 45.528
| -0.7474
| 5
| 2
| 22
| 82
|
CN1CC2=C(NC1=S)C(=O)OC2=C
|
C=C1OC(=O)C2=C1CN(C)C(=S)N2
| false
|
CC1CC2C(C)CC(C)C2CC1C
|
C=C1OC(=O)C2=C1CNC(=S)N2
| 196.231
| 50.6217
| 0.1309
| 3
| 1
| 21
| 41.57
|
CN1N=CC=C(N)C(=O)CNC1=S
|
CN1N=CC=C(N)C(=O)CNC1=S
| true
|
CC1CCCC(C)C(C)CCC1C
|
O=C1C=CC=NNC(=S)NC1
| 198.251
| 54.1331
| -0.7962
| 4
| 2
| 23
| 70.72
|
CNN=C(CC=C)C#CS(C)(=O)=O
|
C=CCC(C#CS(C)(=O)=O)=NNC
| false
|
CCCC(CCC)CCC(C)(C)C
| 200.263
| 53.9285
| 0.1434
| 4
| 1
| 25
| 58.53
|
|
NN1CC(NC1=S)C#CC(=C)C=C
|
C=CC(=C)C#CC1CN(N)C(=S)N1
| false
|
CCC(C)CCC1CC(C)C(C)C1
|
S=C1NCCN1
| 193.275
| 57.5281
| 0.1644
| 2
| 2
| 24
| 41.29
|
CC12CC1CNC(=S)N(N)C(=O)N2
|
CC12CC1CNC(=S)N(N)C(=O)N2
| true
|
CC1CCC2CC2(C)CC(C)C1C
|
O=C1NC(=S)NCC2CC2N1
| 200.267
| 51.6708
| -0.4616
| 3
| 3
| 25
| 70.39
|
CC1C2CC1C(C2)C1=CC=C(C)S1
|
Cc1ccc(C2CC3CC2C3C)s1
| false
|
CC1CCC(C2CC3CC2C3C)C1
|
c1csc(C2CC3CC2C3)c1
| 192.327
| 57.175
| 3.81602
| 1
| 0
| 29
| 0
|
OC1C(CCC#N)N2SC(=O)C=C12
|
N#CCCC1C(O)c2cc(=O)sn21
| false
|
CCCCC1C(C)C2CC(C)CC12
|
O=c1cc2n(s1)CC2
| 196.231
| 47.4228
| 0.80168
| 5
| 1
| 21
| 66.02
|
ON=CNC(=S)N1C2C1C1CC2N1
|
ON=CNC(=S)N1C2C3CC(N3)C21
| false
|
CCCCC(C)C1C2C3CC(C3)C12
|
C1C2NC1C1NC21
| 198.251
| 50.7559
| -0.9247
| 4
| 3
| 23
| 59.66
|
CC12CCC=C1C1=C(CC2)C=NS1
|
CC12CCC=C1c1sncc1CC2
| false
|
CC12CCCC1C1CCCC1CC2
|
C1=C2c3sncc3CCC2CC1
| 191.299
| 55.753
| 3.2728
| 2
| 0
| 26
| 12.89
|
NC12CC(N3CC13)C1=C(C2)SN=N1
|
NC12Cc3snnc3C(C1)N1CC12
| false
|
CC12CC3CCCC3C(C1)C1CC12
|
C1c2snnc2C2CC1C1CN21
| 194.263
| 48.3834
| -0.0793
| 5
| 1
| 23
| 54.81
|
CCC1=C2SC(CO)=CN2C(=O)N1
|
CCc1[nH]c(=O)n2cc(CO)sc12
| false
|
CCC1CC2C(C)CC(CC)C2C1
|
O=c1[nH]cc2sccn12
| 198.247
| 51.1955
| 0.7438
| 4
| 2
| 23
| 57.5
|
CC12OC1CN(N)C(=S)NCC2O
|
CC12OC1CN(N)C(=S)NCC2O
| true
|
CC1CCC(C)C2(C)CC2CC1C
|
S=C1NCCC2OC2CN1
| 203.267
| 50.7789
| -1.4314
| 4
| 3
| 26
| 74.05
|
ClC1=CN(NCC#C)C=C(Cl)C1=O
|
C#CCNn1cc(Cl)c(=O)c(Cl)c1
| false
|
CCCCC1CC(C)C(C)C(C)C1
|
O=c1cc[nH]cc1
| 217.055
| 53.7827
| 1.3318
| 3
| 1
| 19
| 34.03
|
CCOC1=NNC2CNC2S1(=O)=O
|
CCOC1=NNC2CNC2S1(=O)=O
| true
|
CCCC1CCC2CCC2C1(C)C
|
O=S1(=O)C=NNC2CNC21
| 205.239
| 46.6952
| -1.3902
| 6
| 2
| 24
| 79.79
|
CC1=C(C(C=N1)=NN=C)S(C)(=O)=O
|
C=NN=C1C=NC(C)=C1S(C)(=O)=O
| false
|
CCCC1CCC(C)C1C(C)(C)C
|
N=C1C=CN=C1
| 199.235
| 53.0198
| 0.4035
| 5
| 0
| 22
| 71.22
|
O=C1C2(CN2)C2CCNC2S1(=O)=O
|
O=C1C2(CN2)C2CCNC2S1(=O)=O
| true
|
CC1C(C)(C)C2CCCC2C12CC2
|
O=C1C2(CN2)C2CCNC2S1(=O)=O
| 202.235
| 44.5582
| -1.781
| 5
| 2
| 23
| 85.18
|
O=S(=O)(CC1=CC=C(C1)C#N)C#N
|
N#CC1=CC=C(CS(=O)(=O)C#N)C1
| false
|
CCC1CCC(CC(C)(C)CC)C1
|
C1=CCC=C1
| 194.215
| 45.7958
| 0.66236
| 4
| 0
| 19
| 81.72
|
CC(=C)C1=C(SN=N1)C1CCC1N
|
C=C(C)c1nnsc1C1CCC1N
| false
|
CC(C)C1CCCC1C1CCC1C
|
c1nnsc1C1CCC1
| 195.291
| 54.5674
| 1.7759
| 4
| 1
| 26
| 51.8
|
NCC=CN1C=C(Cl)C(=C1)N1CC1
|
NCC=Cn1cc(Cl)c(N2CC2)c1
| false
|
CCCCC1CC(C)C(C2CC2)C1
|
c1cc(N2CC2)c[nH]1
| 197.669
| 56.0394
| 1.3909
| 3
| 1
| 25
| 33.96
|
CCC(N1SN=NC1=NC)C(C)=C
|
C=C(C)C(CC)n1snnc1=NC
| false
|
CCC1CCCC1C(CC)C(C)C
|
N=c1nns[nH]1
| 198.295
| 53.528
| 1.3973
| 5
| 0
| 27
| 43.07
|
ON1C(=S)NCC2=C1OCOCC2
|
ON1C(=S)NCC2=C1OCOCC2
| true
|
CC1CCC2CCCCCC2C1C
|
S=C1NCC2=C(N1)OCOCC2
| 202.235
| 47.7732
| 0.1717
| 4
| 2
| 23
| 53.96
|
CC1C(C)C(=NO)S(=O)(=O)C1C#N
|
CC1C(=NO)S(=O)(=O)C(C#N)C1C
| false
|
CCC1C(C)C(C)C(CC)C1(C)C
|
N=C1CCCS1(=O)=O
| 202.235
| 45.8703
| 0.36688
| 5
| 1
| 23
| 90.52
|
O=C1C2ON=C3C2C1C1=NSC=C31
|
O=C1C2ON=C3c4csnc4C1C32
| false
|
CC1C2CCC3C4CCCC4C1C23
|
O=C1C2ON=C3c4csnc4C1C32
| 192.199
| 44.762
| 0.5421
| 5
| 0
| 17
| 51.55
|
CC1N(N(C=C)C(=O)C1=C)C(N)=S
|
C=CN1C(=O)C(=C)C(C)N1C(N)=S
| false
|
CCC1C(C)C(C)C(C)C1C(C)C
|
C=C1CNNC1=O
| 197.263
| 54.2694
| 0.3774
| 2
| 1
| 24
| 49.57
|
CS(=O)(=O)C=NN=C(CO)CC=C
|
C=CCC(CO)=NN=CS(C)(=O)=O
| false
|
CCCC(CC)CCCC(C)(C)C
| 204.251
| 52.6706
| -0.0163
| 5
| 1
| 25
| 79.09
|
|
C#CCNCCCOC1=NN=CS1
|
C#CCNCCCOc1nncs1
| false
|
CCCCCCCCC1CCCC1
|
c1nncs1
| 197.263
| 51.7237
| 0.5298
| 5
| 1
| 24
| 47.04
|
CCC(CCC=O)N1N=CSC1=O
|
CCC(CCC=O)n1ncsc1=O
| false
|
CCCCC(CC)C1CCCC1C
|
O=c1[nH]ncs1
| 200.263
| 51
| 1.235
| 5
| 0
| 25
| 51.96
|
CC1=CC=CNC(=N)CN1C(N)=S
|
CC1=CC=CNC(=N)CN1C(N)=S
| true
|
CC1CCCCC(C)C(C(C)C)C1
|
N=C1CNC=CC=CN1
| 196.279
| 57.2508
| 0.52997
| 2
| 3
| 25
| 65.14
|
CC1=CC2(C)C(=O)C1C1=C2C=NS1
|
CC1=CC2(C)C(=O)C1c1sncc12
| false
|
CC1CC2(C)C(C)C1C1CCCC12
|
O=C1C2C=CC1c1sncc12
| 191.255
| 50.971
| 2.027
| 3
| 0
| 22
| 29.96
|
CCC1=CN=C(N(C)C)C(Cl)=C1C
|
CCc1cnc(N(C)C)c(Cl)c1C
| false
|
CCC1CCC(C(C)C)C(C)C1C
|
c1ccncc1
| 198.697
| 57.689
| 2.67182
| 2
| 0
| 28
| 16.13
|
COCC=CC#CC(C)S(N)(=O)=O
|
COCC=CC#CC(C)S(N)(=O)=O
| true
|
CCCCCCCC(C)C(C)(C)C
| 203.263
| 51.3612
| -0.1306
| 3
| 1
| 26
| 69.39
|
|
CC=CC(O)CN(C)S(=O)(=O)C#C
|
C#CS(=O)(=O)N(C)CC(O)C=CC
| false
|
CCCC(C)CC(C)C(C)(C)CC
| 203.263
| 51.2036
| -0.2243
| 3
| 1
| 26
| 57.61
|
|
S=C1NCC2COCC3OC2C3N1
|
S=C1NCC2COCC3OC2C3N1
| true
|
CC1CCC2CCCC3CC2C3C1
|
S=C1NCC2COCC3OC2C3N1
| 200.263
| 50.4944
| -0.7535
| 3
| 2
| 25
| 42.52
|
CC(=NCS(C)(=O)=O)N=C(N)C=O
|
CC(N=C(N)C=O)=NCS(C)(=O)=O
| false
|
CCC(C)CC(C)CCC(C)(C)C
| 205.239
| 50.5062
| -1.037
| 4
| 1
| 24
| 101.95
|
|
CS(=O)(=O)C1=NC(=N)NC(C=C)=C1
|
C=Cc1cc(S(C)(=O)=O)nc(=N)[nH]1
| false
|
CCC1CC(C)CC(C(C)(C)C)C1
|
N=c1nccc[nH]1
| 199.235
| 47.6432
| -0.06433
| 4
| 2
| 22
| 86.67
|
COS(=O)(=O)C=C1NC2CC2C1N
|
COS(=O)(=O)C=C1NC2CC2C1N
| true
|
CCC(C)(C)CC1CC2CC2C1C
|
C=C1CC2CC2N1
| 204.251
| 47.0179
| -0.877
| 5
| 2
| 25
| 81.42
|
C=CC1CC2=CN=C(CCCN1)S2
|
C=CC1Cc2cnc(s2)CCCN1
| false
|
CCC1CCCCC2CCC(C1)C2
|
c1nc2sc1CCNCCC2
| 194.303
| 56.1267
| 1.776
| 3
| 1
| 27
| 24.92
|
OC=C(C=O)C1=CC2=C(S1)N=NS2
|
O=CC(=CO)c1cc2snnc2s1
| false
|
CCC(CC)C1CC2CCCC2C1
|
c1cc2snnc2s1
| 212.255
| 51.9618
| 1.8506
| 6
| 1
| 17
| 63.08
|
CCS(=O)(=O)NC1(CN)COC1=O
|
CCS(=O)(=O)NC1(CN)COC1=O
| true
|
CCC(C)(C)CC1(CC)CCC1C
|
O=C1CCO1
| 208.239
| 45.3409
| -1.82
| 5
| 2
| 25
| 98.49
|
OC12CC(ON(C=N)C=C1)S2(=O)=O
|
N=CN1C=CC2(O)CC(O1)S2(=O)=O
| false
|
CCC1CCC2(C)CC(C1)C2(C)C
|
O=S1(=O)C2C=CNOC1C2
| 204.207
| 43.1223
| -0.81243
| 5
| 2
| 21
| 90.69
|
CCC1=C(CC(O)C(C)C)N=CS1
|
CCc1scnc1CC(O)C(C)C
| false
|
CCC1CCCC1CC(C)C(C)C
|
c1cscn1
| 199.319
| 56.0408
| 2.2649
| 3
| 1
| 30
| 33.12
|
CC1=C(C#C)C2=NC(=O)SN2N=C1
|
C#Cc1c(C)cnn2sc(=O)nc12
| false
|
CCC1C(C)CCC2CC(C)CC21
|
O=c1nc2cccnn2s1
| 191.215
| 49.806
| 0.44072
| 5
| 0
| 18
| 47.26
|
CN1CC1C1=C(Cl)C(Cl)=C(O)N1O
|
CN1CC1c1c(Cl)c(Cl)c(O)n1O
| false
|
CC1CC1C1C(C)C(C)C(C)C1C
|
c1c[nH]c(C2CN2)c1
| 223.059
| 48.6723
| 1.7243
| 4
| 2
| 21
| 48.4
|
CC1OC2CS(=O)(=O)NC(CO)C12
|
CC1OC2CS(=O)(=O)NC(CO)C12
| true
|
CCC1CC(C)(C)CC2CC(C)C12
|
O=S1(=O)CC2OCC2CN1
| 207.251
| 45.6213
| -1.3162
| 4
| 2
| 26
| 75.63
|
C1CC1N1C=NC=C1C1=CSN=N1
|
c1snnc1-c1cncn1C1CC1
| false
|
C1CCC(C2CCCC2C2CC2)C1
|
c1snnc1-c1cncn1C1CC1
| 192.247
| 49.401
| 1.7365
| 5
| 0
| 21
| 43.6
|
NN=C1SC(O)=C2OC3(CC3)CN12
|
NN=c1sc(O)c2n1CC1(CC1)O2
| false
|
CCC1CC(C)C2CC3(CC3)CC12
|
N=c1scc2n1CC1(CC1)O2
| 199.235
| 46.3172
| -0.0454
| 6
| 2
| 22
| 72.77
|
CNN=C(NC(C)S(O)(=O)=O)C#C
|
C#CC(=NNC)NC(C)S(=O)(=O)O
| false
|
CCCC(CC)CC(C)C(C)(C)C
| 205.239
| 49.474
| -1.0241
| 4
| 3
| 24
| 90.79
|
|
S=C1NN=C(C#C)C2C3CC3NN12
|
C#CC1=NNC(=S)N2NC3CC3C12
| false
|
CCC1CCC(C)C2CC3CC3C12
|
S=C1NN=CC2C3CC3NN12
| 192.247
| 52.6594
| -0.559
| 3
| 2
| 21
| 39.66
|
CC1=CN2C(CC=NN=C2S1)C=O
|
CC1=CN2C(=NN=CCC2C=O)S1
| false
|
CCC1CCCCC2CC(C)CC12
|
C1=CN2CCC=NN=C2S1
| 195.247
| 53.583
| 1.2095
| 5
| 0
| 22
| 45.03
|
COC(CC1=C(Cl)C(N)=CS1)=CC
|
CC=C(Cc1scc(N)c1Cl)OC
| false
|
CCC(CC)CC1CCC(C)C1C
|
c1ccsc1
| 217.721
| 58.2114
| 3.0764
| 3
| 1
| 25
| 35.25
|
OC1=CSC(=N1)N1C=CCNC1=S
|
Oc1csc(N2C=CCNC2=S)n1
| false
|
CC1CCC(C2CCCCC2C)C1
|
S=C1NCC=CN1c1nccs1
| 213.287
| 55.9985
| 1.0569
| 4
| 2
| 20
| 48.39
|
C1NCC2N(CC=C1)C1=NSN=C21
|
C1=CCN2c3nsnc3C2CNC1
| false
|
C1CCCC2C(CC1)C1CCCC21
|
C1=CCN2c3nsnc3C2CNC1
| 194.263
| 52.0057
| 0.5586
| 5
| 1
| 23
| 41.05
|
ClC1=CNC2=C1N(CC2C#C)C=N
|
C#CC1CN(C=N)c2c(Cl)c[nH]c21
| false
|
CCC1CC(CC)C2C(C)CCC12
|
c1cc2c([nH]1)CCN2
| 193.637
| 53.5064
| 1.81197
| 1
| 2
| 21
| 42.88
|
CCC1CCC2C1(CC)CS2(=O)=O
|
CCC1CCC2C1(CC)CS2(=O)=O
| true
|
CCC1CCC2C(C)(C)CC12CC
|
O=S1(=O)CC2CCCC21
| 202.319
| 53.3138
| 1.9998
| 2
| 0
| 31
| 34.14
|
CN1OC(CN=C1)C1=CC(=O)SN1
|
CN1C=NCC(c2cc(=O)s[nH]2)O1
| false
|
CC1CCCC(C2CCC(C)C2)C1
|
O=c1cc(C2CN=CNO2)[nH]s1
| 199.235
| 49.8877
| 0.3828
| 5
| 1
| 22
| 57.69
|
CC(CC=O)(C=O)C1=CSC=C1O
|
CC(C=O)(CC=O)c1cscc1O
| false
|
CCCC(C)(CC)C1CCCC1C
|
c1ccsc1
| 198.243
| 50.0808
| 1.4993
| 4
| 1
| 23
| 54.37
|
CCC1=COC2(CC2)C(O)S1(=O)=O
|
CCC1=COC2(CC2)C(O)S1(=O)=O
| true
|
CCC1CCC2(CC2)C(C)C1(C)C
|
O=S1(=O)C=COC2(CC2)C1
| 204.247
| 46.3506
| 0.5338
| 4
| 1
| 25
| 63.6
|
CC1CNN=CCN(C)S(=O)(=O)O1
|
CC1CNN=CCN(C)S(=O)(=O)O1
| true
|
CC1CCCCCC(C)C(C)(C)C1
|
O=S1(=O)NCC=NNCCO1
| 207.255
| 48.5915
| -0.8429
| 5
| 1
| 26
| 71
|
ClC1=CN=NC2=C1NCC(=C)OC2
|
C=C1CNc2c(Cl)cnnc2CO1
| false
|
CC1CCC2CCCC(C)C2CC1
|
C=C1CNc2ccnnc2CO1
| 197.625
| 49.4607
| 1.5858
| 4
| 1
| 21
| 47.04
|
NC(=N)NS(=O)(=O)C#CCCC#C
|
C#CCCC#CS(=O)(=O)NC(=N)N
| false
|
CCCCCCC(C)(C)CC(C)C
| 199.235
| 49.8126
| -0.82643
| 3
| 3
| 22
| 96.04
|
|
OC1=CSC(C2CC2NC=N)=C1Cl
|
N=CNC1CC1c1scc(O)c1Cl
| false
|
CCCC1CC1C1CCC(C)C1C
|
c1csc(C2CC2)c1
| 216.693
| 54.0592
| 2.15967
| 3
| 3
| 22
| 56.11
|
O=S1(=O)CN2CC(O1)C2C#CC#C
|
C#CC#CC1C2CN1CS(=O)(=O)O2
| false
|
CCCCC1C2CC1CC(C)(C)C2
|
O=S1(=O)CN2CC(C2)O1
| 197.215
| 45.7628
| -1.0067
| 4
| 0
| 20
| 46.61
|
CN1C(=O)SC2=C1N(CC2=C)C=N
|
C=C1CN(C=N)c2c1sc(=O)n2C
| false
|
CCC1CC(C)C2CC(C)C(C)C12
|
C=C1CNc2[nH]c(=O)sc21
| 195.247
| 54.7237
| 0.88707
| 4
| 1
| 22
| 49.09
|
OCS(=O)(=O)NN1CC1CC=NO
|
O=S(=O)(CO)NN1CC1CC=NO
| false
|
CCCCC1CC1CC(C)(C)CC
|
C1CN1
| 209.227
| 44.5308
| -1.6951
| 6
| 3
| 24
| 102
|
COC1CC2(N)CNS(=O)(=O)NC12
|
COC1CC2(N)CNS(=O)(=O)NC12
| true
|
CCC1CC2(C)CCC(C)(C)CC12
|
O=S1(=O)NCC2CCC2N1
| 207.255
| 46.1786
| -2.0912
| 4
| 3
| 26
| 93.45
|
CC1(O)CC(C)(NS1(=O)=O)C=NO
|
CC1(C=NO)CC(C)(O)S(=O)(=O)N1
| false
|
CCCC1(C)CC(C)(C)C(C)(C)C1
|
O=S1(=O)CCCN1
| 208.239
| 45.9798
| -0.7633
| 5
| 3
| 25
| 98.99
|
CNCC1=CSC(=N1)S(=O)(=O)OC
|
CNCc1csc(S(=O)(=O)OC)n1
| false
|
CCCC1CCC(C(C)(C)CC)C1
|
c1cscn1
| 222.291
| 49.0725
| 0.1976
| 6
| 1
| 23
| 68.29
|
CCC1ON2C(C(N)S2(=O)=O)C1N
|
CCC1ON2C(C1N)C(N)S2(=O)=O
| false
|
CCC1CC2C(C1C)C(C)C2(C)C
|
O=S1(=O)CC2CCON21
| 207.255
| 45.6616
| -1.6637
| 5
| 2
| 26
| 98.65
|
C=C(C=O)C1=C(SC(=N1)C#N)C#C
|
C#Cc1sc(C#N)nc1C(=C)C=O
| false
|
CCC1CC(CC)C(C(C)CC)C1
|
c1cscn1
| 188.211
| 49.862
| 1.20818
| 4
| 0
| 17
| 53.75
|
CC1CN=C2SC=C(N12)C(=O)C=C
|
C=CC(=O)C1=CSC2=NCC(C)N12
| false
|
CCC(C)C1CCC2CCC(C)C21
|
C1=CN2CCN=C2S1
| 194.259
| 54.481
| 1.3898
| 4
| 0
| 23
| 32.67
|
CN1N=C2CC(=C)CC2(O)S1(=O)=O
|
C=C1CC2=NN(C)S(=O)(=O)C2(O)C1
| false
|
CC1CC2CC(C)C(C)(C)C2(C)C1
|
C=C1CC2=NNS(=O)(=O)C2C1
| 202.235
| 47.4416
| -0.3438
| 4
| 1
| 23
| 69.97
|
CNC(CC(N)=N)S(=O)(=O)CC=O
|
CNC(CC(=N)N)S(=O)(=O)CC=O
| false
|
CCCC(C)(C)C(CC)CC(C)C
| 207.255
| 49.2296
| -1.52833
| 5
| 3
| 26
| 113.11
|
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