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(=O)CCC(=C)C1=NOC=C1Cl
|
C=C(CCC(C)=O)c1nocc1Cl
| false
|
CC(C)CCC(C)C1CCCC1C
|
c1cnoc1
| 199.637
| 50.462
| 2.7104
| 3
| 0
| 23
| 43.1
|
CC1N2CC2CNCC2=CSN=C12
|
CC1c2nscc2CNCC2CN21
| false
|
CC1C2CCCC2CCCC2CC21
|
c1snc2c1CNCC1CN1C2
| 195.291
| 52.7297
| 0.9915
| 4
| 1
| 26
| 27.93
|
CC1=CSC2=C1C(O)CC2(N)C=C
|
C=CC1(N)CC(O)c2c(C)csc21
| false
|
CCC1(C)CC(C)C2C(C)CCC21
|
c1cc2c(s1)CCC2
| 195.287
| 54.6952
| 1.83362
| 3
| 2
| 26
| 46.25
|
CN=C1SC=CN1CC1(O)CNC1
|
CN=c1sccn1CC1(O)CNC1
| false
|
CCC1CCCC1CC1(C)CCC1
|
N=c1sccn1CC1CNC1
| 199.279
| 51.6155
| -0.5856
| 5
| 2
| 26
| 49.55
|
NC1C2NCC(O)C3=C(N=NS3)C12
|
NC1C2NCC(O)c3snnc3C12
| false
|
CC1CCC2C(C)C2C2CCCC12
|
C1Cc2snnc2C2CC2N1
| 198.251
| 47.3759
| -1.0322
| 6
| 3
| 23
| 84.06
|
CCC(=C)C1=CN(C)CCS1(=O)=O
|
C=C(CC)C1=CN(C)CCS1(=O)=O
| false
|
CCC(C)C1CC(C)CCC1(C)C
|
O=S1(=O)C=CNCC1
| 201.291
| 53.9308
| 1.1542
| 3
| 0
| 28
| 37.38
|
O=CC1CNC2CC(C2)S(=O)(=O)N1
|
O=CC1CNC2CC(C2)S(=O)(=O)N1
| true
|
CCC1CCC2CC(C2)C(C)(C)C1
|
O=S1(=O)NCCNC2CC1C2
| 204.251
| 46.7202
| -1.3925
| 4
| 2
| 25
| 75.27
|
OCC=C1N(O)C(=S)N2NCC=C12
|
OCC=c1c2n(c(=S)n1O)NCC=2
| false
|
CCCC1C(C)C(C)C2CCCC12
|
C=c1[nH]c(=S)n2c1=CCN2
| 199.235
| 49.934
| -1.63321
| 6
| 3
| 22
| 62.35
|
NC1=C(CCCC#C)NC(O)=C1Cl
|
C#CCCCc1[nH]c(O)c(Cl)c1N
| false
|
CCCCCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 198.653
| 53.6509
| 1.9118
| 2
| 3
| 24
| 62.04
|
CNC(=S)N(C)C(CO)=CC=CC
|
CC=CC=C(CO)N(C)C(=S)NC
| false
|
CCCCC(CC)C(C)C(C)CC
| 200.307
| 59.4035
| 0.8748
| 2
| 2
| 29
| 35.5
|
|
CCN(C)N=C1ONC=C(Cl)C1=N
|
CCN(C)N=c1o[nH]cc(Cl)c1=N
| false
|
CCC(C)CC1CCCC(C)C1C
|
N=c1cc[nH]oc1=N
| 202.645
| 47.7904
| 0.50797
| 4
| 2
| 24
| 68.38
|
CC1(C)CC2=CSC(C(N)CN)=C12
|
CC1(C)Cc2csc(C(N)CN)c21
| false
|
CCC(C)C1CCC2CC(C)(C)C21
|
c1scc2c1CC2
| 196.319
| 57.0318
| 1.5403
| 3
| 2
| 29
| 52.04
|
CC1=C(OC2=NSN=N2)C2CN2C1
|
CC1=C(Oc2nnsn2)C2CN2C1
| false
|
CC1CC2CC2C1CC1CCCC1
|
C1=C(Oc2nnsn2)C2CN2C1
| 196.235
| 46.393
| 0.2837
| 6
| 0
| 21
| 50.91
|
COC1=NSC(C)=C1C=NN1CC1
|
COc1nsc(C)c1C=NN1CC1
| false
|
CCC1CCC(C)C1CCC1CC1
|
C(=NN1CC1)c1cnsc1
| 197.263
| 52.57
| 1.10962
| 5
| 0
| 24
| 37.49
|
NC(=O)C1NC1C1=NSC(=C1)C#C
|
C#Cc1cc(C2NC2C(N)=O)ns1
| false
|
CCC1CCC(C2CC2C(C)C)C1
|
c1cc(C2CN2)ns1
| 193.231
| 48.9081
| -0.3774
| 4
| 2
| 20
| 77.92
|
CN1CC(C1C=C)C1=C(O)C=NS1
|
C=CC1C(c2sncc2O)CN1C
| false
|
CCC1C(C)CC1C1CCCC1C
|
c1cc(C2CNC2)sn1
| 196.275
| 53.1348
| 1.4323
| 4
| 1
| 25
| 36.36
|
CS(=O)(=O)CC12CCCC1(O2)C=C
|
C=CC12CCCC1(CS(C)(=O)=O)O2
| false
|
CCC12CCCC1(CC(C)(C)C)C2
|
C1CC2OC2C1
| 202.275
| 50.3058
| 0.9087
| 3
| 0
| 27
| 46.67
|
NC1=CSN=C1NC1=CC=CC=C1
|
Nc1csnc1Nc1ccccc1
| false
|
CC1CCCC1CC1CCCCC1
|
c1ccc(Nc2ccsn2)cc1
| 191.259
| 56.2511
| 2.4689
| 4
| 2
| 22
| 50.94
|
CC1(CCC1N1CS(=O)(=O)C1)C=O
|
CC1(C=O)CCC1N1CS(=O)(=O)C1
| false
|
CCC1(C)CCC1C1CC(C)(C)C1
|
O=S1(=O)CN(C2CCC2)C1
| 203.263
| 47.6858
| -0.0006
| 4
| 0
| 26
| 54.45
|
CC1CC2C3C(N13)S(=O)(=O)CN2C
|
CC1CC2C3C(N13)S(=O)(=O)CN2C
| true
|
CC1CC(C)(C)C2C3C(C)CC1C32
|
O=S1(=O)CNC2CCN3C2C31
| 202.279
| 48.8318
| -0.5248
| 4
| 0
| 27
| 40.39
|
C=CC1=CC2=C(C=CS2)C2CN2C1
|
C=CC1=Cc2sccc2C2CN2C1
| false
|
CCC1CC2CCCC2C2CC2C1
|
C1=Cc2sccc2C2CN2C1
| 189.283
| 56.807
| 2.6878
| 2
| 0
| 24
| 3.01
|
NCC1(CN)CC2=C(NSC2=O)O1
|
NCC1(CN)Cc2c([nH]sc2=O)O1
| false
|
CCC1(CC)CC2CCC(C)C2C1
|
O=c1s[nH]c2c1CCO2
| 201.251
| 50.1115
| -0.9725
| 5
| 3
| 24
| 94.13
|
CCOCCOC(C)CS(O)(=O)=O
|
CCOCCOC(C)CS(=O)(=O)O
| false
|
CCCCCCC(C)CC(C)(C)C
| 212.267
| 48.3226
| 0.3158
| 4
| 1
| 29
| 72.83
|
|
OC1C2CNCC1(O)CNC(=S)N2
|
OC1C2CNCC1(O)CNC(=S)N2
| true
|
CC1CCC2(C)CCCC(C1)C2C
|
S=C1NCC2CNCC(C2)N1
| 203.267
| 51.3507
| -2.4721
| 4
| 5
| 26
| 76.55
|
COC12CC1(N)CN(C(N)=S)C2=C
|
C=C1N(C(N)=S)CC2(N)CC12OC
| false
|
CCC12CC1(C)CC(C(C)C)C2C
|
C=C1NCC2CC12
| 199.279
| 53.9068
| -0.4543
| 3
| 2
| 26
| 64.51
|
CCC1=CSC(N)=C1C(=C)C(C)=O
|
C=C(C(C)=O)c1c(CC)csc1N
| false
|
CCC1CCC(C)C1C(C)C(C)C
|
c1ccsc1
| 195.287
| 57.8244
| 2.4949
| 3
| 1
| 26
| 43.09
|
CNCC1=NC2=C(OCCC2C)S1
|
CNCc1nc2c(s1)OCCC2C
| false
|
CCCC1CC2CCCC(C)C2C1
|
c1nc2c(s1)OCCC2
| 198.291
| 53.4047
| 1.7485
| 4
| 1
| 27
| 34.15
|
CNC1=C(CN)S(=O)(=O)NC(=C)N1
|
C=C1NC(NC)=C(CN)S(=O)(=O)N1
| false
|
CCC1CC(C)CC(C)(C)C1CC
|
C=C1NC=CS(=O)(=O)N1
| 204.255
| 49.4713
| -1.6726
| 5
| 4
| 25
| 96.25
|
O=C1CC2(CC2)C(=O)CNC(=S)N1
|
O=C1CC2(CC2)C(=O)CNC(=S)N1
| true
|
CC1CCC(C)C2(CC2)CC(C)C1
|
O=C1CC2(CC2)C(=O)CNC(=S)N1
| 198.247
| 50.0344
| -0.2699
| 3
| 2
| 23
| 58.2
|
CC(CC=O)=NNC1=NNC=C1Cl
|
CC(CC=O)=NNc1n[nH]cc1Cl
| false
|
CCCC(C)CCC1CCCC1C
|
c1cn[nH]c1
| 200.629
| 51.0104
| 1.4399
| 4
| 2
| 22
| 70.14
|
CC1=NC(=C)C(C)(C)S(=O)(=O)ON1
|
C=C1N=C(C)NOS(=O)(=O)C1(C)C
| false
|
CC1CCC(C)(C)C(C)(C)C(C)C1
|
C=C1CS(=O)(=O)ONC=N1
| 204.251
| 49.4685
| 0.5617
| 5
| 1
| 25
| 67.76
|
CN(CC1C=CC2=NSC=C12)C=N
|
CN(C=N)CC1C=Cc2nscc21
| false
|
CCC(C)CC1CCC2CCCC21
|
C1=Cc2nscc2C1
| 193.275
| 55.3027
| 1.79237
| 3
| 1
| 24
| 39.98
|
CC(C)C1=C(O)C(C2CN2)=C(O)S1
|
CC(C)c1sc(O)c(C2CN2)c1O
| false
|
CC(C)C1CC(C)C(C2CC2)C1C
|
c1cc(C2CN2)cs1
| 199.275
| 52.4813
| 1.927
| 4
| 3
| 26
| 62.4
|
CC1=C(NSC1=O)C(C)(CN)CO
|
Cc1c(C(C)(CN)CO)[nH]sc1=O
| false
|
CCC(C)(CC)C1CCC(C)C1C
|
O=c1cc[nH]s1
| 202.279
| 53.1689
| -0.04648
| 4
| 3
| 27
| 79.11
|
C=CC1=CC2CCC3OC23S1(=O)=O
|
C=CC1=CC2CCC3OC23S1(=O)=O
| true
|
CCC1CC2CCC3CC23C1(C)C
|
O=S1(=O)C=CC2CCC3OC231
| 198.243
| 47.5278
| 0.9898
| 3
| 0
| 23
| 46.67
|
C1CC2=CC1ON=CC1=CSC2=N1
|
C1=NOC2C=C(CC2)c2nc1cs2
| false
|
C1CC2CCC(C2)C2CCC(C1)C2
|
C1=NOC2C=C(CC2)c2nc1cs2
| 192.243
| 51.792
| 2.053
| 4
| 0
| 21
| 34.48
|
CCC1=CSC2=NNCC(=C)CN12
|
C=C1CNN=C2SC=C(CC)N2C1
| false
|
CCC1CCC2CCCC(C)CC12
|
C=C1CNN=C2SC=CN2C1
| 195.291
| 57.2487
| 1.717
| 4
| 1
| 26
| 27.63
|
CC1=C(Cl)C(=C(O1)C#N)C(C)(C)C
|
Cc1oc(C#N)c(C(C)(C)C)c1Cl
| false
|
CCC1CC(C)C(C)C1C(C)(C)C
|
c1ccoc1
| 197.665
| 51.87
| 3.4106
| 2
| 0
| 25
| 36.93
|
O=C1NC2=C(S1)C1NC1CC2C#N
|
N#CC1CC2NC2c2sc(=O)[nH]c21
| false
|
CCC1CC2CC2C2CC(C)CC12
|
O=c1[nH]c2c(s1)C1NC1CC2
| 193.231
| 47.5754
| 0.46018
| 4
| 2
| 20
| 78.59
|
OC1CC2CC1C(O2)C1=CN=NS1
|
OC1CC2CC1C(c1cnns1)O2
| false
|
CC1CC2CC1C(C1CCCC1)C2
|
c1nnsc1C1OC2CCC1C2
| 198.247
| 46.2538
| 0.7489
| 5
| 1
| 23
| 55.24
|
CC(N)C1=CC(C)NNS(=O)(=O)C1
|
CC1C=C(C(C)N)CS(=O)(=O)NN1
| false
|
CC1CCC(C)(C)CC(C(C)C)C1
|
O=S1(=O)CC=CCNN1
| 205.283
| 51.2526
| -0.9139
| 4
| 3
| 28
| 84.22
|
CCCC12CC3NCC1C3S2(=O)=O
|
CCCC12CC3NCC1C3S2(=O)=O
| true
|
CCCC12CC3CCC1C3C2(C)C
|
O=S1(=O)C2CC3NCC2C31
| 201.291
| 50.2445
| 0.314
| 3
| 1
| 28
| 46.17
|
C=C1C2CN2S(=O)(=O)C2=C1C=CS2
|
C=C1c2ccsc2S(=O)(=O)N2CC12
| false
|
CC1C2CCCC2C(C)(C)C2CC12
|
C=C1c2ccsc2S(=O)(=O)N2CC12
| 213.283
| 51.0328
| 1.1478
| 3
| 0
| 20
| 37.15
|
COC1(C)OCCNC2=CSC=C12
|
COC1(C)OCCNc2cscc21
| false
|
CCC1(C)CCCCC2CCCC21
|
c1scc2c1COCCN2
| 199.275
| 53.1217
| 2.0093
| 4
| 1
| 26
| 30.49
|
NC(C1CC1)C1CC2=C(N1)N=NS2
|
NC(C1CC1)C1Cc2snnc2N1
| false
|
CC(C1CC1)C1CC2CCCC2C1
|
C1CC1CC1Cc2snnc2N1
| 196.279
| 51.7231
| 0.612
| 5
| 2
| 25
| 63.83
|
OC1CC(C1)N=CNC1=NSC=C1
|
OC1CC(N=CNc2ccsn2)C1
| false
|
CC1CC(CCCC2CCCC2)C1
|
C(=NC1CCC1)Nc1ccsn1
| 197.263
| 53.2575
| 1.1066
| 4
| 2
| 24
| 57.51
|
CC(CC=CNC(N)=S)C(C)(C)O
|
CC(CC=CNC(N)=S)C(C)(C)O
| true
|
CC(C)CCCCC(C)C(C)(C)C
| 202.323
| 59.1399
| 1.1304
| 2
| 3
| 31
| 58.28
|
|
O=C1CC(CNN=C1)C1=CC=CS1
|
O=C1C=NNCC(c2cccs2)C1
| false
|
CC1CCCCC(C2CCCC2)C1
|
O=C1C=NNCC(c2cccs2)C1
| 194.259
| 53.1787
| 1.3799
| 4
| 1
| 23
| 41.46
|
CCCOC1=NN=C(NCC=C)S1
|
C=CCNc1nnc(OCCC)s1
| false
|
CCCCC1CCC(CCCC)C1
|
c1nncs1
| 199.279
| 54.3817
| 1.9248
| 5
| 1
| 26
| 47.04
|
O=S1(=O)NC=CC2C(OC12)C1CC1
|
O=S1(=O)NC=CC2C(C3CC3)OC21
| false
|
CC1(C)CCCC2C(C3CC3)CC21
|
O=S1(=O)NC=CC2C(C3CC3)OC21
| 201.247
| 46.0705
| 0.1842
| 3
| 1
| 24
| 55.4
|
NC(=S)NC1=NC(=C)C=CC11CC1
|
C=C1C=CC2(CC2)C(NC(N)=S)=N1
| false
|
CC(C)CC1CC(C)CCC12CC2
|
C=C1C=CC2(C=N1)CC2
| 193.275
| 57.3031
| 1.0818
| 2
| 2
| 24
| 50.41
|
CC1=C(Cl)C(CC=O)=CN1CC=C
|
C=CCn1cc(CC=O)c(Cl)c1C
| false
|
CCCC1CC(CCC)C(C)C1C
|
c1cc[nH]c1
| 197.665
| 54.144
| 2.37732
| 2
| 0
| 25
| 22
|
NN=CC1=CN2C(CO)=CSC2=C1
|
NN=Cc1cc2scc(CO)n2c1
| false
|
CCCC1CC2CCC(CC)C2C1
|
c1cc2sccn2c1
| 195.247
| 52.9782
| 0.7857
| 5
| 2
| 22
| 63.02
|
CC1=C(N)SC(=C1)C1CC(O)C1=O
|
Cc1cc(C2CC(O)C2=O)sc1N
| false
|
CC1CC(C2CC(C)C2C)CC1C
|
O=C1CCC1c1cccs1
| 197.259
| 51.8402
| 1.05602
| 4
| 2
| 24
| 63.32
|
CC1CNC2CC3CN3S(=O)(=O)C12
|
CC1CNC2CC3CN3S(=O)(=O)C12
| true
|
CC1CCC2CC3CC3C(C)(C)C12
|
O=S1(=O)C2CCNC2CC2CN21
| 202.279
| 48.7735
| -0.6194
| 3
| 1
| 27
| 49.18
|
CC(C=NO)N1C=CC=CNC1=S
|
CC(C=NO)N1C=CC=CNC1=S
| true
|
CCCC(C)C1CCCCCC1C
|
S=C1NC=CC=CN1
| 197.263
| 55.5932
| 1.0524
| 3
| 2
| 24
| 47.86
|
CC1=C2N(SN(C(O)=O)C2=O)C=C1
|
Cc1ccn2sn(C(=O)O)c(=O)c12
| false
|
CC(C)C1CC2CCC(C)C2C1C
|
O=c1[nH]sn2cccc12
| 198.203
| 47.6938
| 0.99702
| 5
| 1
| 19
| 63.71
|
CC1(C)C=C(C2CC12)S(=O)(=O)C#N
|
CC1(C)C=C(S(=O)(=O)C#N)C2CC21
| false
|
CCC(C)(C)C1CC(C)(C)C2CC12
|
C1=CC2CC2C1
| 197.259
| 47.9938
| 1.44208
| 3
| 0
| 24
| 57.93
|
OCC1OCC2CC1(C=C)S2(=O)=O
|
C=CC12CC(COC1CO)S2(=O)=O
| false
|
CCC1CCC2CC1(CC)C2(C)C
|
O=S1(=O)C2COCC1C2
| 204.247
| 47.0786
| -0.5106
| 4
| 1
| 25
| 63.6
|
O=S1(=O)NNCC(C#C)=C1CC#N
|
C#CC1=C(CC#N)S(=O)(=O)NNC1
| false
|
CCCC1C(CC)CCCC1(C)C
|
O=S1(=O)C=CCNN1
| 197.219
| 46.1472
| -0.77502
| 4
| 2
| 20
| 81.99
|
O=C1NOC2=C1SN=C2OCC#C
|
C#CCOc1nsc2c(=O)[nH]oc12
| false
|
CCCCC1CCC2C(C)CCC12
|
O=c1[nH]oc2cnsc12
| 196.187
| 46.8347
| 0.5896
| 5
| 1
| 17
| 68.12
|
NC1C(NN=C)C1NS(=O)(=O)C=C
|
C=CS(=O)(=O)NC1C(N)C1NN=C
| false
|
CCCC1C(C)C1CC(C)(C)CC
|
C1CC1
| 204.255
| 50.4886
| -1.6674
| 5
| 3
| 25
| 96.58
|
CCC(=N)N(C(=N)OC)S(C)(=O)=O
|
CCC(=N)N(C(=N)OC)S(C)(=O)=O
| true
|
CCC(C)C(C(C)CC)C(C)(C)C
| 207.255
| 49.4362
| 0.21644
| 5
| 2
| 26
| 94.31
|
|
OCS(=O)(=O)C1CN2C=NC(O)=C12
|
O=S(=O)(CO)C1Cn2cnc(O)c21
| false
|
CCC(C)(C)C1CC2CCC(C)C21
|
c1ncn2c1CC2
| 204.207
| 42.6384
| -0.992
| 6
| 2
| 21
| 92.42
|
OC1CC2CS(=O)(=O)C3CC1NC23
|
O=S1(=O)CC2CC(O)C3CC1C2N3
| false
|
CC1CC2CC(C)(C)C3CC1CC23
|
O=S1(=O)CC2CCC3CC1C2N3
| 203.263
| 47.0173
| -1.1053
| 4
| 2
| 26
| 66.4
|
OCS(=O)(=O)C1C2NCCC12C#C
|
C#CC12CCNC1C2S(=O)(=O)CO
| false
|
CCC(C)(C)C1C2CCCC21CC
|
C1CC2CC2N1
| 201.247
| 47.4673
| -1.2853
| 4
| 2
| 24
| 66.4
|
CC1=NN=CC1C1=C(SC=C1)C#N
|
CC1=NN=CC1c1ccsc1C#N
| false
|
CCC1CCCC1C1CCCC1C
|
C1=NN=CC1c1ccsc1
| 189.243
| 53.376
| 2.16368
| 4
| 0
| 20
| 48.51
|
CNCC(CNC)S(=O)(=O)N(C)N
|
CNCC(CNC)S(=O)(=O)N(C)N
| true
|
CCCC(CCC)C(C)(C)C(C)C
| 210.303
| 52.5116
| -2.0709
| 5
| 3
| 31
| 87.46
|
|
NC1(CC1)C=CS(=O)(=O)N(O)C=O
|
NC1(C=CS(=O)(=O)N(O)C=O)CC1
| false
|
CCC(C)C(C)(C)CCC1(C)CC1
|
C1CC1
| 206.223
| 43.9017
| -0.8312
| 5
| 2
| 23
| 100.7
|
CC1CN(C=N)C=C1S(=O)(=O)NN
|
CC1CN(C=N)C=C1S(=O)(=O)NN
| true
|
CCC1CC(C)C(C(C)(C)CC)C1
|
C1=CNCC1
| 204.255
| 48.9796
| -0.82033
| 4
| 3
| 25
| 99.28
|
CCC#CC#CCC1=CSC(C)=C1
|
CCC#CC#CCc1csc(C)c1
| false
|
CCCCCCCC1CCC(C)C1
|
c1ccsc1
| 188.295
| 58.603
| 3.01582
| 1
| 0
| 25
| 0
|
CC#CCN1CC(NNC1=S)C=C
|
C=CC1CN(CC#CC)C(=S)NN1
| false
|
CCCCC1CC(CC)CCC1C
|
S=C1NCCNN1
| 195.291
| 57.8774
| 0.259
| 2
| 2
| 26
| 27.3
|
O=C1NC(=CS1)C12CC1NN=CC2
|
O=c1[nH]c(C23CC=NNC2C3)cs1
| false
|
CC1CCC(C23CCCCC2C3)C1
|
O=c1[nH]c(C23CC=NNC2C3)cs1
| 195.247
| 51.2674
| 0.4256
| 4
| 2
| 22
| 57.25
|
NC(=S)N(O)C(=NCCC=O)C#C
|
C#CC(=NCCC=O)N(O)C(N)=S
| false
|
CCCCCC(CC)C(C)C(C)C
| 199.235
| 52.2269
| -0.4581
| 4
| 2
| 22
| 78.92
|
|
O=S1(=O)C=CC2C3C2C11CC3CN1
|
O=S1(=O)C=CC2C3C4CNC1(C4)C23
| false
|
CC1(C)CCC2C3C4CCC1(C4)C23
|
O=S1(=O)C=CC2C3C4CNC1(C4)C23
| 197.259
| 47.3705
| 0.1101
| 3
| 1
| 24
| 46.17
|
CCS(=O)(=O)C(C)(O)CNCC#C
|
C#CCNCC(C)(O)S(=O)(=O)CC
| false
|
CCCCCC(C)(C)C(C)(C)CC
| 205.279
| 51.7873
| -0.6476
| 4
| 2
| 28
| 66.4
|
|
NCC12CC(N1)S(=O)(=O)N(C2)C=C
|
C=CN1CC2(CN)CC(N2)S1(=O)=O
| false
|
CCC1CC2(CC)CC(C2)C1(C)C
|
O=S1(=O)NCC2CC1N2
| 203.267
| 49.1489
| -1.2078
| 4
| 2
| 26
| 75.43
|
NN=C1C2C3OC1C(C23)S(O)(=O)=O
|
NN=C1C2OC3C1C3C2S(=O)(=O)O
| false
|
CCC1C2CC3C1C3C2C(C)(C)C
|
N=C1C2CC3C(O2)C13
| 204.207
| 42.6
| -1.4155
| 5
| 2
| 21
| 101.98
|
CC(C#N)C1(O)CS(=O)(=O)OC1C
|
CC(C#N)C1(O)CS(=O)(=O)OC1C
| true
|
CCC(C)C1(C)CC(C)(C)CC1C
|
O=S1(=O)CCCO1
| 205.235
| 44.0606
| -0.37432
| 5
| 1
| 24
| 87.39
|
O=C1C2CNC1S(=O)(=O)OCC=C2
|
O=C1C2C=CCOS(=O)(=O)C1NC2
| false
|
CC1C2CCCCC(C)(C)C1CC2
|
O=C1C2C=CCOS(=O)(=O)C1NC2
| 203.219
| 44.2995
| -0.9828
| 5
| 1
| 22
| 72.47
|
CCC1CNCC2=C(N1)SN=C2N
|
CCC1CNCc2c(N)nsc2N1
| false
|
CCC1CCCC2C(C)CCC2C1
|
c1nsc2c1CNCCN2
| 198.295
| 55.9348
| 1.019
| 5
| 3
| 27
| 62.97
|
CNN=C(C)C12CC1CS(=O)(=O)O2
|
CNN=C(C)C12CC1CS(=O)(=O)O2
| true
|
CCCC(C)C12CC1CC(C)(C)C2
|
O=S1(=O)CC2CC2O1
| 204.251
| 47.8785
| -0.2996
| 5
| 1
| 25
| 67.76
|
CC1=CNC(S1)=NC1(CO)CC1N
|
Cc1c[nH]c(=NC2(CO)CC2N)s1
| false
|
CCC1(CC2CCC(C)C2)CC1C
|
c1csc(=NC2CC2)[nH]1
| 199.279
| 51.3789
| -0.25258
| 4
| 3
| 26
| 74.4
|
CC1CCC(C)(CC1)C1=NSN=N1
|
CC1CCC(C)(c2nnsn2)CC1
| false
|
CC1CCC(C)(C2CCCC2)CC1
|
C1CCC(c2nnsn2)CC1
| 197.307
| 52.688
| 2.4009
| 4
| 0
| 28
| 38.67
|
O=C1NSC(CC23CN2N=CC3)=N1
|
O=c1nc(CC23CC=NN2C3)s[nH]1
| false
|
CC1CCC(CC23CCCC2C3)C1
|
O=c1nc(CC23CC=NN2C3)s[nH]1
| 196.235
| 48.9847
| -0.1822
| 5
| 1
| 21
| 61.12
|
O=S(=O)(OCCC#N)N1C=NN=C1
|
N#CCCOS(=O)(=O)n1cnnc1
| false
|
CCCCCC(C)(C)C1CCCC1
|
c1nnc[nH]1
| 202.195
| 40.5218
| -0.69872
| 7
| 0
| 19
| 97.87
|
OC1C2C3CC(C2CC=C3)S1(=O)=O
|
O=S1(=O)C(O)C2C3C=CCC2C1C3
| false
|
CC1C2C3CCCC2C(C3)C1(C)C
|
O=S1(=O)CC2C3C=CCC2C1C3
| 200.259
| 47.5586
| 0.314
| 3
| 1
| 25
| 54.37
|
NC1=CC(Cl)=C2OC(=CC2=C1)C#C
|
C#Cc1cc2cc(N)cc(Cl)c2o1
| false
|
CCC1CC2CC(C)CC(C)C2C1
|
c1ccc2occc2c1
| 191.617
| 53.5714
| 2.6497
| 2
| 1
| 19
| 39.16
|
O=S1(=O)CC2OC3CC4C(C14)C2O3
|
O=S1(=O)CC2OC3CC4C(C2O3)C41
| false
|
CC1(C)CC2CC3CC2C2C(C3)C21
|
O=S1(=O)CC2OC3CC4C(C2O3)C41
| 202.231
| 42.7058
| -0.4568
| 4
| 0
| 23
| 52.6
|
CCC1=CC(O)C2=C(C1)C(C)=CS2
|
CCC1=CC(O)c2scc(C)c2C1
| false
|
CCC1CC(C)C2CCC(C)C2C1
|
C1=CCc2sccc2C1
| 194.299
| 56.0938
| 2.98242
| 2
| 1
| 27
| 20.23
|
CC(=C)C1(CNC(=S)NC1=O)C#C
|
C#CC1(C(=C)C)CNC(=S)NC1=O
| false
|
CCC1(C(C)C)CCC(C)CC1C
|
O=C1CCNC(=S)N1
| 194.259
| 54.8234
| 0.1864
| 2
| 2
| 23
| 41.13
|
CC12CC(COC1)C1=C2C(Cl)=CS1
|
CC12COCC(C1)c1scc(Cl)c12
| false
|
CC1CCC2C3CCCC(C)(C3)C12
|
c1cc2c(s1)C1COCC2C1
| 214.717
| 54.858
| 3.1767
| 2
| 0
| 24
| 9.23
|
CC1(CC2NC2C1)C1=NC=C(O)S1
|
CC1(c2ncc(O)s2)CC2NC2C1
| false
|
CC1CCC(C2(C)CC3CC3C2)C1
|
c1csc(C2CC3NC3C2)n1
| 196.275
| 51.0765
| 1.2406
| 4
| 2
| 25
| 55.06
|
NC1=NC2=C(S1)C1CC2(N)C1CO
|
Nc1nc2c(s1)C1CC2(N)C1CO
| false
|
CCC1C2CC1(C)C1CC(C)CC21
|
c1nc2c(s1)C1CC2C1
| 197.263
| 50.3256
| -0.0113
| 5
| 3
| 24
| 85.16
|
CN1SC2=C(C=CC(O)CC2)C1=N
|
Cn1sc2c(c1=N)C=CC(O)CC2
| false
|
CC1CCC2CC(C)C(C)C2CC1
|
N=c1[nH]sc2c1C=CCCC2
| 196.275
| 52.5065
| 0.88637
| 4
| 2
| 25
| 49.01
|
CN=C1C=C(CN)C2=C(Cl)C=CN12
|
CN=C1C=C(CN)c2c(Cl)ccn21
| false
|
CCC1CC(CC)C2C(C)CCC12
|
N=C1C=Cc2cccn21
| 195.653
| 55.2304
| 1.3736
| 3
| 1
| 23
| 43.31
|
CC1C2N1C1=C(NO)C=CC2=C1Cl
|
CC1C2c3ccc(NO)c(c3Cl)N12
| false
|
CCC1CCC2C(C)C1C1C(C)C21
|
c1cc2cc(c1)N1CC21
| 196.637
| 51.5432
| 2.4043
| 3
| 2
| 22
| 35.27
|
CC1OC2=C(NS(=O)(=O)C=CN2)O1
|
CC1OC2=C(NS(=O)(=O)C=CN2)O1
| true
|
CC1CC2CCCC(C)(C)CC2C1
|
O=S1(=O)C=CNC2=C(N1)OCO2
| 204.207
| 42.9892
| -0.5004
| 5
| 2
| 21
| 76.66
|
N=C1NNCC1(C#C)S(=O)(=O)C=O
|
C#CC1(S(=O)(=O)C=O)CNNC1=N
| false
|
CCC(C)(C)C1(CC)CCCC1C
|
N=C1CCNN1
| 201.207
| 46.0994
| -1.95153
| 5
| 3
| 20
| 99.12
|
CC(CCOCC1=NSC=C1)C=O
|
CC(C=O)CCOCc1ccsn1
| false
|
CCC(C)CCCCC1CCCC1
|
c1cnsc1
| 199.275
| 51.615
| 1.8848
| 4
| 0
| 26
| 39.19
|
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