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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1CCOCC2=C(C=NS2)C=C1
|
NC1C=Cc2cnsc2COCC1
| false
|
CC1CCCCC2CCCC2CC1
|
C1=Cc2cnsc2COCCC1
| 196.275
| 53.3964
| 1.4039
| 4
| 1
| 25
| 48.14
|
CC(O)C(=O)C=CC1=C(C)SC=N1
|
Cc1scnc1C=CC(=O)C(C)O
| false
|
CC(C)C(C)CCC1CCCC1C
|
c1cscn1
| 197.259
| 52.5728
| 1.41462
| 4
| 1
| 24
| 50.19
|
CC1(C#N)C2NS(=O)(=O)NC12CO
|
CC1(C#N)C2NS(=O)(=O)NC21CO
| false
|
CCC1(C)C2CC(C)(C)CC21CC
|
O=S1(=O)NC2CC2N1
| 203.223
| 42.516
| -1.93282
| 4
| 3
| 22
| 102.22
|
N=C1N(OC2CC2)SN=C1CC#N
|
N#CCc1nsn(OC2CC2)c1=N
| false
|
CCCC1CCC(CC2CC2)C1C
|
N=c1cnsn1OC1CC1
| 196.235
| 44.8777
| 0.08115
| 6
| 1
| 21
| 74.69
|
CCOC(=C)C(CN)C1=NSC=N1
|
C=C(OCC)C(CN)c1ncsn1
| false
|
CCCC(C)C(CC)C1CCCC1
|
c1ncsn1
| 199.279
| 52.4704
| 1.1306
| 5
| 1
| 26
| 61.03
|
N=C1CC=CC1=C1NN=CS1(=O)=O
|
N=C1CC=CC1=C1NN=CS1(=O)=O
| true
|
CC1CCCC1C1CCCC1(C)C
|
N=C1CC=CC1=C1NN=CS1(=O)=O
| 197.219
| 49.0572
| 0.13897
| 5
| 2
| 20
| 82.38
|
CCC1=C2SC(=C1)C=NN=CC#C2
|
CCc1cc2cnncc#cc1s2
| false
|
CCC1CC2CCCCCCC1C2
|
c1cnncc2ccc(c#1)s2
| 188.255
| 53.279
| 2.41628
| 3
| 0
| 21
| 25.78
|
O=S1(=O)CC2C=CC(OCC#N)C12
|
N#CCOC1C=CC2CS(=O)(=O)C21
| false
|
CCCCC1CCC2CC(C)(C)C12
|
O=S1(=O)CC2C=CCC21
| 199.231
| 45.5578
| -0.12182
| 4
| 0
| 22
| 67.16
|
COCOCC1CS(=O)(=O)CC1O
|
COCOCC1CS(=O)(=O)CC1O
| true
|
CCCCCC1CC(C)(C)CC1C
|
O=S1(=O)CCCC1
| 210.251
| 45.9786
| -0.9876
| 5
| 1
| 27
| 72.83
|
N=C1SC=C2N(CCC#C)C=NN12
|
C#CCCn1cnn2c(=N)scc12
| false
|
CCCCC1CCC2C(C)CCC12
|
N=c1scc2[nH]cnn12
| 192.247
| 50.3637
| 0.70007
| 5
| 1
| 21
| 46.08
|
NN(CCCCOCC=C)C(N)=S
|
C=CCOCCCCN(N)C(N)=S
| false
|
CCCCCCCCC(C)C(C)C
| 203.311
| 57.9288
| 0.3885
| 3
| 2
| 30
| 64.51
|
|
CC1=NOC2(C1)CC1=NSN=C1C2
|
CC1=NOC2(C1)Cc1nsnc1C2
| false
|
CC1CCC2(C1)CC1CCCC1C2
|
C1=NOC2(C1)Cc1nsnc1C2
| 195.247
| 48.859
| 1.1717
| 5
| 0
| 22
| 47.37
|
CNC1=NC(C#C)=C(Cl)C(=N1)C#C
|
C#Cc1nc(NC)nc(C#C)c1Cl
| false
|
CCC1CC(CC)C(C)C(CC)C1
|
c1cncnc1
| 191.621
| 52.4587
| 1.1343
| 3
| 1
| 19
| 37.81
|
CC#CC1=NN(CCO)C(=S)NO1
|
CC#CC1=NN(CCO)C(=S)NO1
| true
|
CCCC1CCC(C)C(CCC)C1
|
S=C1NN=CON1
| 199.235
| 51.4955
| -0.5628
| 4
| 2
| 22
| 57.09
|
N=C1SN2NC3CC(C#N)C3C2=N1
|
N#CC1CC2Nn3sc(=N)nc3C12
| false
|
CCC1CC2CC3CC(C)CC3C12
|
N=c1nc2n(s1)NC1CCC21
| 193.235
| 45.5684
| -0.02315
| 6
| 2
| 20
| 77.49
|
NC(=N)C1=CC(=CS1)C1=NC=CN1
|
N=C(N)c1cc(-c2ncc[nH]2)cs1
| false
|
CC(C)C1CCC(C2CCCC2)C1
|
c1c[nH]c(-c2ccsc2)n1
| 192.247
| 52.9168
| 1.42227
| 3
| 3
| 21
| 78.55
|
CC1C2OCCC12CNNC(N)=S
|
CC1C2OCCC12CNNC(N)=S
| true
|
CC(C)CCCC12CCCC1C2C
|
C1CC2CC2O1
| 201.295
| 53.8778
| -0.2508
| 3
| 3
| 28
| 59.31
|
CS(=O)(=O)N=C(NN)OC(=O)C#C
|
C#CC(=O)OC(=NS(C)(=O)=O)NN
| false
|
CCC(C)CC(CC)CC(C)(C)C
| 205.195
| 44.5269
| -2.0583
| 5
| 2
| 20
| 110.85
|
|
CCC(O)C(C)(N)CC1=CC=CS1
|
CCC(O)C(C)(N)Cc1cccs1
| false
|
CCC(C)C(C)(C)CC1CCCC1
|
c1ccsc1
| 199.319
| 56.9132
| 1.7789
| 3
| 2
| 30
| 46.25
|
C=CN1CC2CC2CNCS1(=O)=O
|
C=CN1CC2CC2CNCS1(=O)=O
| true
|
CCC1CC2CC2CCCC1(C)C
|
O=S1(=O)CNCC2CC2CN1
| 202.279
| 50.2895
| -0.0415
| 3
| 1
| 27
| 49.41
|
NC1=C(CON=C)S(=O)(=O)NOC1
|
C=NOCC1=C(N)CONS1(=O)=O
| false
|
CCCCC1C(C)CCCC1(C)C
|
O=S1(=O)C=CCON1
| 207.211
| 44.7219
| -1.3465
| 6
| 2
| 22
| 103.01
|
CCCN1C=C(N)SC1=NCCO
|
CCCn1cc(N)sc1=NCCO
| false
|
CCCCC1CC(C)CC1CCC
|
N=c1[nH]ccs1
| 201.295
| 54.5282
| 0.4348
| 5
| 2
| 28
| 63.54
|
CC(NCC=O)C1(CC1)NC(N)=S
|
CC(NCC=O)C1(NC(N)=S)CC1
| false
|
CCCCC(C)C1(CC(C)C)CC1
|
C1CC1
| 201.295
| 55.4148
| -0.4708
| 3
| 3
| 28
| 67.15
|
CC1C=C(C)C(=O)NC(=S)NC=N1
|
CC1=CC(C)N=CNC(=S)NC1=O
| false
|
CC1CCCC(C)CC(C)C(C)C1
|
O=C1C=CCN=CNC(=S)N1
| 197.263
| 55.5874
| 0.3538
| 3
| 2
| 24
| 53.49
|
O=C1CS(=O)(=O)CCNC2CC1C2
|
O=C1CS(=O)(=O)CCNC2CC1C2
| true
|
CC1CC(C)(C)CCCC2CC1C2
|
O=C1CS(=O)(=O)CCNC2CC1C2
| 203.263
| 48.1755
| -0.6479
| 4
| 1
| 26
| 63.24
|
CC12CC3N1CC(O)(C2)CS3(=O)=O
|
CC12CC3N1CC(O)(C2)CS3(=O)=O
| true
|
CC12CC3C(CC3(C)C1)C(C)(C)C2
|
O=S1(=O)CC2CC3CC1N3C2
| 203.263
| 46.8696
| -0.6599
| 4
| 1
| 26
| 57.61
|
NC1=C2SC=C1C#CCCNC2=N
|
N=C1NCCC#Cc2csc1c2N
| false
|
CC1CCCCCC2CCC1C2C
|
N=C1NCCC#Cc2csc1c2
| 191.259
| 55.0578
| 1.00047
| 3
| 3
| 22
| 61.9
|
NC(=S)N1C=CCC2CN2S1(=O)=O
|
NC(=S)N1C=CCC2CN2S1(=O)=O
| true
|
CC(C)C1CCCC2CC2C1(C)C
|
O=S1(=O)NC=CCC2CN21
| 219.291
| 51.7952
| -0.6216
| 3
| 1
| 22
| 66.41
|
NN1C(=O)SC=C1C1C2CCCN12
|
Nn1c(C2C3CCCN32)csc1=O
| false
|
CC1CCC(C2C3CCCC32)C1C
|
O=c1[nH]c(C2C3CCCN32)cs1
| 197.263
| 51.1984
| 0.1427
| 5
| 1
| 24
| 51.03
|
ON=CNS(=O)(=O)COC1CNC1
|
O=S(=O)(COC1CNC1)NC=NO
| false
|
CCCCC(C)(C)CCC1CCC1
|
C1CNC1
| 209.227
| 44.9437
| -1.7308
| 6
| 3
| 24
| 100.02
|
CC1C=CC(=O)N1C(=S)NCC#N
|
CC1C=CC(=O)N1C(=S)NCC#N
| true
|
CCCCC(C)C1C(C)CCC1C
|
O=C1C=CCN1
| 195.247
| 51.6617
| 0.17138
| 3
| 1
| 22
| 56.13
|
CC(=O)C1C2(C)OC2C(O)S1(=O)=O
|
CC(=O)C1C2(C)OC2C(O)S1(=O)=O
| true
|
CC(C)C1C(C)(C)C(C)C2CC21C
|
O=S1(=O)CC2OC2C1
| 206.219
| 42.6736
| -1.1517
| 5
| 1
| 23
| 83.97
|
CC(C)(C)CC1CC2=C(C1)C=CS2
|
CC(C)(C)CC1Cc2ccsc2C1
| false
|
CC(C)(C)CC1CC2CCCC2C1
|
c1cc2c(s1)CCC2
| 194.343
| 59.289
| 3.8991
| 1
| 0
| 31
| 0
|
N=C1NN=CCN2CCS(=O)(=O)C12
|
N=C1NN=CCN2CCS(=O)(=O)C12
| true
|
CC1CCCCC2CCC(C)(C)C12
|
N=C1NN=CCN2CCS(=O)(=O)C12
| 202.239
| 48.5022
| -1.39083
| 5
| 2
| 23
| 85.62
|
CC1(CC(CO1)S(=O)(=O)C#C)C=C
|
C#CS(=O)(=O)C1COC(C)(C=C)C1
| false
|
CCC1(C)CCC(C(C)(C)CC)C1
|
C1CCOC1
| 200.259
| 50.7118
| 0.7255
| 3
| 0
| 25
| 43.37
|
C=CC1NCC2N=C3C=CSN3C12
|
C=CC1NCC2N=C3C=CSN3C21
| false
|
CCC1CCC2CC3CCCC3C12
|
C1=CC2=NC3CNCC3N2S1
| 193.275
| 55.5687
| 0.771
| 4
| 1
| 24
| 27.63
|
CC(=O)C(CC1=C(C)N=NS1)=NO
|
CC(=O)C(Cc1snnc1C)=NO
| false
|
CCC(CC1CCCC1C)C(C)C
|
c1csnn1
| 199.235
| 48.2525
| 0.80822
| 6
| 1
| 22
| 75.44
|
CCCC1C=NN=C1C1=NSC=N1
|
CCCC1C=NN=C1c1ncsn1
| false
|
CCCC1CCCC1C1CCCC1
|
C1=NN=C(c2ncsn2)C1
| 194.263
| 53.336
| 1.7429
| 5
| 0
| 23
| 50.5
|
NC(=S)NC(=N)C1NCC(C=O)=C1
|
N=C(NC(N)=S)C1C=C(C=O)CN1
| false
|
CCC1CCC(C(C)CC(C)C)C1
|
C1=CCNC1
| 198.251
| 53.5855
| -1.10603
| 4
| 4
| 23
| 91
|
OS(=O)(=O)C(=N)N1CCCCC1=O
|
N=C(N1CCCCC1=O)S(=O)(=O)O
| false
|
CC1CCCCC1C(C)C(C)(C)C
|
O=C1CCCCN1
| 206.223
| 44.8393
| -0.17853
| 4
| 2
| 23
| 98.53
|
O=C1CC=CC1C1=NC=C(S1)C#C
|
C#Cc1cnc(C2C=CCC2=O)s1
| false
|
CCC1CCC(C2CCCC2C)C1
|
O=C1CC=CC1c1nccs1
| 189.239
| 51.554
| 1.737
| 3
| 0
| 20
| 29.96
|
CNC1=C(OCOC1C)S(N)(=O)=O
|
CNC1=C(S(N)(=O)=O)OCOC1C
| false
|
CCC1C(C)CCCC1C(C)(C)C
|
C1=COCOC1
| 208.239
| 45.6919
| -0.9438
| 5
| 2
| 25
| 90.65
|
CC12CN1C=NOS(=O)(=O)NCC2
|
CC12CCNS(=O)(=O)ON=CN1C2
| false
|
CC1(C)CCCC2CC2(C)CCC1
|
O=S1(=O)NCCC2CN2C=NO1
| 205.239
| 46.2275
| -0.7413
| 5
| 1
| 24
| 70.77
|
O=S1(=O)NC2=NCCC22COCC12
|
O=S1(=O)NC2=NCCC23COCC31
| false
|
CC1(C)CC2CCCC23CCCC13
|
O=S1(=O)NC2=NCCC23COCC31
| 202.235
| 46.0145
| -0.8932
| 4
| 1
| 23
| 67.76
|
CS(=O)(=O)CCC(=O)ONC(N)=N
|
CS(=O)(=O)CCC(=O)ONC(=N)N
| false
|
CC(C)CCC(C)CCC(C)(C)C
| 209.227
| 45.4696
| -1.63763
| 5
| 3
| 24
| 122.34
|
|
CC(=C)CC(=NN)N1C=CSC1=O
|
C=C(C)CC(=NN)n1ccsc1=O
| false
|
CCC(CC(C)C)C1CCCC1C
|
O=c1[nH]ccs1
| 197.263
| 55.0304
| 0.9963
| 5
| 1
| 24
| 60.38
|
CN(CC=C)C1=NSC2=C1N=CS2
|
C=CCN(C)c1nsc2scnc12
| false
|
CCCC(C)C1CCC2CCCC21
|
c1nc2cnsc2s1
| 211.315
| 58.759
| 2.375
| 5
| 0
| 22
| 29.02
|
CN1CC2C(C=CNC1=S)N2C=O
|
CN1CC2C(C=CNC1=S)N2C=O
| true
|
CCC1C2CCCC(C)C(C)CC12
|
S=C1NC=CC2NC2CN1
| 197.263
| 52.9827
| -0.4708
| 2
| 1
| 24
| 35.35
|
OCC=CC1=NN=C(OC2CC2)S1
|
OCC=Cc1nnc(OC2CC2)s1
| false
|
CCCCC1CCC(CC2CC2)C1
|
c1nnc(OC2CC2)s1
| 198.247
| 49.6788
| 1.0848
| 5
| 1
| 23
| 55.24
|
CN(CC1=COS(=O)(=O)C1)NC=O
|
CN(CC1=COS(=O)(=O)C1)NC=O
| true
|
CCCC(C)CC1CCC(C)(C)C1
|
O=S1(=O)CC=CO1
| 206.223
| 44.7845
| -1.1769
| 5
| 1
| 23
| 75.71
|
C=NOCC(=O)CC1CS(=O)(=O)N1
|
C=NOCC(=O)CC1CS(=O)(=O)N1
| true
|
CCCCC(C)CC1CC(C)(C)C1
|
O=S1(=O)CCN1
| 206.223
| 45.8355
| -1.1206
| 5
| 1
| 23
| 84.83
|
CC1N=C2NSC(O2)=NNC2CC12
|
CC1N=C2NSC(=NNC3CC13)O2
| false
|
CC1CC2CCC(CCC3CC13)C2
|
C1N=C2NSC(=NNC3CC13)O2
| 198.251
| 51.1744
| 0.2616
| 6
| 2
| 23
| 58.01
|
CCC(CN1CC(O)C1)S(O)(=O)=O
|
CCC(CN1CC(O)C1)S(=O)(=O)O
| false
|
CCC(CC1CC(C)C1)C(C)(C)C
|
C1CNC1
| 209.267
| 48.0744
| -0.6707
| 4
| 2
| 28
| 77.84
|
O=S1(=O)CC2C3CN2C(C3)CNN1
|
O=S1(=O)CC2C3CC(CNN1)N2C3
| false
|
CC1(C)CCCC2CC3CC2C3C1
|
O=S1(=O)CC2C3CC(CNN1)N2C3
| 203.267
| 47.3142
| -1.5033
| 4
| 2
| 26
| 61.44
|
CN1CC2C(N)CC2CCS1(=O)=O
|
CN1CC2C(N)CC2CCS1(=O)=O
| true
|
CC1CC2CCC(C)(C)C(C)CC12
|
O=S1(=O)CCC2CCC2CN1
| 204.295
| 50.6062
| -0.3849
| 3
| 1
| 29
| 63.4
|
CC1C2CC(C2S(=O)(=O)C#N)C1=O
|
CC1C(=O)C2CC1C2S(=O)(=O)C#N
| false
|
CCC(C)(C)C1C2CC1C(C)C2C
|
O=C1CC2CC1C2
| 199.231
| 44.0888
| 0.10578
| 4
| 0
| 22
| 75
|
CC1=NSC2=C1CC1(OCC21)C=C
|
C=CC12Cc3c(C)nsc3C1CO2
| false
|
CCC12CCC1C1CCC(C)C1C2
|
c1nsc2c1CC1OCC21
| 193.271
| 52.176
| 2.04622
| 3
| 0
| 24
| 22.12
|
OC1CC(OC(=O)C1)C1=CSN=N1
|
O=C1CC(O)CC(c2csnn2)O1
| false
|
CC1CC(C)CC(C2CCCC2)C1
|
O=C1CCCC(c2csnn2)O1
| 200.219
| 43.9828
| 0.2771
| 6
| 1
| 21
| 72.31
|
O=C1C2CCC2N2C1C1=CSN=C21
|
O=C1C2CCC2N2c3nscc3C12
| false
|
CC1C2CCC2C2C3CCCC3C12
|
O=C1C2CCC2N2c3nscc3C12
| 192.243
| 48.853
| 1.3655
| 4
| 0
| 21
| 33.2
|
CNCCC(OC)C1=NC(N)=NS1
|
CNCCC(OC)c1nc(N)ns1
| false
|
CCCCC(CC)C1CCC(C)C1
|
c1ncsn1
| 202.283
| 52.6151
| 0.4173
| 6
| 2
| 27
| 73.06
|
C=C1C2CC2C2C(OC2=O)S1(=O)=O
|
C=C1C2CC2C2C(=O)OC2S1(=O)=O
| false
|
CC1CC2C1C1CC1C(C)C2(C)C
|
C=C1C2CC2C2C(=O)OC2S1(=O)=O
| 200.215
| 43.0268
| 0.0637
| 4
| 0
| 21
| 60.44
|
OC1C=CCCCC2=NSC(O)=C12
|
Oc1snc2c1C(O)C=CCCC2
| false
|
CC1CCCCCC2CCC(C)C12
|
C1=CCc2csnc2CCC1
| 197.259
| 50.8166
| 1.7746
| 4
| 2
| 24
| 53.35
|
CC12CC3CC=C(NS1(=O)=O)C23O
|
CC12CC3CC=C(NS1(=O)=O)C32O
| false
|
CC1(C)CC2CCC3CC1(C)C23C
|
O=S1(=O)NC2=CCC3CC1C23
| 201.247
| 46.2173
| -0.2833
| 3
| 2
| 24
| 66.4
|
NC(=N)C12CC1C=CC2S(O)(=O)=O
|
N=C(N)C12CC1C=CC2S(=O)(=O)O
| false
|
CC(C)C12CC1CCC2C(C)(C)C
|
C1=CC2CC2C1
| 202.235
| 46.9307
| -0.24513
| 3
| 3
| 23
| 104.24
|
CC(=N)N1C=C(Cl)C=C1C1CNC1
|
CC(=N)n1cc(Cl)cc1C1CNC1
| false
|
CC1CC(C(C)C)C(C2CCC2)C1
|
c1c[nH]c(C2CNC2)c1
| 197.669
| 53.8514
| 1.67357
| 3
| 2
| 25
| 40.81
|
CC#CC=C1OCC2C1NS2(=O)=O
|
CC#CC=C1OCC2C1NS2(=O)=O
| true
|
CCCCC1CCC2C1CC2(C)C
|
C=C1OCC2C1NS2(=O)=O
| 199.231
| 47.1165
| -0.406
| 3
| 1
| 22
| 55.4
|
CC1=C2C=CC(Cl)=C(O)C2=C(C)S1
|
Cc1sc(C)c2c(O)c(Cl)ccc12
| false
|
CC1CCC2C(C)CC(C)C2C1C
|
c1ccc2cscc2c1
| 212.701
| 57.9738
| 3.87714
| 2
| 1
| 22
| 20.23
|
CCC(C(C)C)C1=CSC=C1C#N
|
CCC(c1cscc1C#N)C(C)C
| false
|
CCC1CCCC1C(CC)C(C)C
|
c1ccsc1
| 193.315
| 56.904
| 3.76938
| 2
| 0
| 28
| 23.79
|
CC(C=CC(N)=N)C1=C(N)C=NS1
|
CC(C=CC(=N)N)c1sncc1N
| false
|
CC(C)CCC(C)C1CCCC1C
|
c1cnsc1
| 196.279
| 55.9955
| 1.32097
| 4
| 3
| 25
| 88.78
|
CC1N=CN=CNC(=S)N(O)C1=C
|
C=C1C(C)N=CN=CNC(=S)N1O
| false
|
CC1CCCCCC(C)C(C)C1C
|
C=C1CN=CN=CNC(=S)N1
| 198.251
| 54.9452
| 0.5245
| 4
| 2
| 23
| 60.22
|
CC1=CC(=NS1)C(O)C1(CC1)C#N
|
Cc1cc(C(O)C2(C#N)CC2)ns1
| false
|
CCC1(C(C)C2CCC(C)C2)CC1
|
c1cc(CC2CC2)ns1
| 194.259
| 49.0908
| 1.7887
| 4
| 1
| 23
| 56.91
|
ClC1=C2C3CNCC3C2=NNC1=O
|
O=c1[nH]nc2c(c1Cl)C1CNCC21
| false
|
CC1CCC2C3CCCC3C2C1C
|
O=c1cc2c(n[nH]1)C1CNCC21
| 197.625
| 48.2194
| 0.2073
| 3
| 2
| 21
| 57.78
|
CC1C2N1C=NOC1CC1S2(=O)=O
|
CC1C2N1C=NOC1CC1S2(=O)=O
| true
|
CC1C2CCCC3CC3C(C)(C)C12
|
O=S1(=O)C2CC2ON=CN2CC21
| 202.235
| 45.7788
| -0.4542
| 5
| 0
| 23
| 58.74
|
CCS(=O)(=O)C12CCNC1C2(C)O
|
CCS(=O)(=O)C12CCNC1C2(C)O
| true
|
CCC(C)(C)C12CCCC1C2(C)C
|
C1CC2CC2N1
| 205.279
| 49.2233
| -0.7136
| 4
| 2
| 28
| 66.4
|
NCCC1C2OS(=O)(=O)C(N)C12O
|
NCCC1C2OS(=O)(=O)C(N)C12O
| true
|
CCCC1C2CC(C)(C)C(C)C12C
|
O=S1(=O)CC2CC2O1
| 208.239
| 43.8794
| -2.2905
| 6
| 3
| 25
| 115.64
|
CC=NN=C1CC(C)C2=C1SN=C2
|
CC=NN=C1CC(C)c2cnsc21
| false
|
CCCCC1CC(C)C2CCCC12
|
N=C1CCc2cnsc21
| 193.275
| 55.849
| 2.4451
| 4
| 0
| 24
| 37.61
|
OC1(C2CC2)C2COS(=O)(=O)C1O2
|
O=S1(=O)OCC2OC1C2(O)C1CC1
| false
|
CC1(C)CCC2CC1C2(C)C1CC1
|
O=S1(=O)OCC2OC1C2C1CC1
| 206.219
| 41.2066
| -0.7876
| 5
| 1
| 23
| 72.83
|
CC#CCOC(C)C1=C(C)SN=C1
|
CC#CCOC(C)c1cnsc1C
| false
|
CCCCCC(C)C1CCCC1C
|
c1cnsc1
| 195.287
| 54.668
| 2.55242
| 3
| 0
| 26
| 22.12
|
C=C(CC#N)OS(=O)(=O)C1COC1
|
C=C(CC#N)OS(=O)(=O)C1COC1
| true
|
CCCC(C)CC(C)(C)C1CCC1
|
C1COC1
| 203.219
| 43.9818
| 0.15898
| 5
| 0
| 22
| 76.39
|
CC1OCC(C1C#C)S(=O)(=O)NO
|
C#CC1C(C)OCC1S(=O)(=O)NO
| false
|
CCC1C(C)CCC1C(C)(C)CC
|
C1CCOC1
| 205.235
| 45.367
| -0.6683
| 4
| 2
| 24
| 75.63
|
CC12C=CC(OC3=C1SN=C3)C2=O
|
CC12C=CC(Oc3cnsc31)C2=O
| false
|
CC1C2CCC1(C)C1CCCC1C2
|
O=C1C2C=CC1c1sncc1O2
| 193.227
| 48.029
| 1.3007
| 4
| 0
| 20
| 39.19
|
CC1C(C)S(=O)(=O)C2=C1NC(=O)S2
|
CC1c2[nH]c(=O)sc2S(=O)(=O)C1C
| false
|
CC1CC2C(C)C(C)C(C)(C)C2C1
|
O=c1[nH]c2c(s1)S(=O)(=O)CC2
| 219.287
| 50.0025
| 0.7157
| 4
| 1
| 22
| 67
|
CN=CNCC#CC1=C(C)N=NS1
|
CN=CNCC#Cc1snnc1C
| false
|
CCCCCCCC1CCCC1C
|
c1csnn1
| 194.263
| 53.9427
| 0.44572
| 4
| 1
| 23
| 50.17
|
CC1N2CC1(C)C(C2)C1=CSC=N1
|
CC1N2CC(c3cscn3)C1(C)C2
| false
|
CC1C2CC(C3CCCC3)C1(C)C2
|
c1nc(C2CN3CC2C3)cs1
| 194.303
| 53.997
| 1.9507
| 3
| 0
| 27
| 16.13
|
CC(=O)S(=O)(=O)C(C)(C=C)C1CN1
|
C=CC(C)(C1CN1)S(=O)(=O)C(C)=O
| false
|
CCC(C)(C1CC1)C(C)(C)C(C)C
|
C1CN1
| 203.263
| 49.9935
| -0.1358
| 4
| 1
| 26
| 73.15
|
CC1=NN2C(C(=N)NS2(=O)=O)=C1C
|
Cc1nn2c(c1C)C(=N)NS2(=O)=O
| false
|
CC1CC2C(C(C)CC2(C)C)C1C
|
N=C1NS(=O)(=O)n2nccc21
| 200.223
| 45.9832
| -0.47859
| 5
| 2
| 21
| 87.84
|
CON(C)C(=S)N1CC(C=O)C=C1
|
CON(C)C(=S)N1C=CC(C=O)C1
| false
|
CCC1CCC(C(C)C(C)CC)C1
|
C1=CNCC1
| 200.263
| 52.77
| 0.4089
| 3
| 0
| 25
| 32.78
|
OC1C2ON=C3C(=CNS3(=O)=O)C12
|
O=S1(=O)NC=C2C1=NOC1C(O)C21
| false
|
CC1C2CCC3C(CCC3(C)C)C12
|
O=S1(=O)NC=C2C1=NOC1CC21
| 202.191
| 41.9433
| -1.4937
| 5
| 2
| 19
| 87.99
|
C=CC(=O)C1=NNS(=O)(=O)C(=C)O1
|
C=CC(=O)C1=NNS(=O)(=O)C(=C)O1
| true
|
CCC(C)C1CCC(C)(C)C(C)C1
|
C=C1OC=NNS1(=O)=O
| 202.191
| 44.9195
| -0.5242
| 5
| 1
| 19
| 84.83
|
CCCC(CC)C1=NC(=N)SN1N
|
CCCC(CC)c1nc(=N)sn1N
| false
|
CCCC(CC)C1CC(C)CC1C
|
N=c1nc[nH]s1
| 200.311
| 54.0491
| 1.43157
| 5
| 2
| 29
| 67.69
|
OCC1NC(=S)N(C=N)C2CCC12
|
N=CN1C(=S)NC(CO)C2CCC21
| false
|
CCC1CC(C)C(CC)C2CCC12
|
S=C1NCC2CCC2N1
| 199.279
| 53.7422
| -0.07693
| 3
| 3
| 26
| 59.35
|
CC=CC1=COC2=C1S(=O)(=O)NC2
|
CC=Cc1coc2c1S(=O)(=O)NC2
| false
|
CCCC1CCC2CCC(C)(C)C12
|
O=S1(=O)NCc2occc21
| 199.231
| 47.4415
| 1.1046
| 3
| 1
| 22
| 59.31
|
CC12CNN=CC1(C)OS(=O)(=O)O2
|
CC12C=NNCC1(C)OS(=O)(=O)O2
| false
|
CC1(C)CC2(C)CCCCC2(C)C1
|
O=S1(=O)OC2C=NNCC2O1
| 206.223
| 44.3945
| -0.6156
| 6
| 1
| 23
| 76.99
|
O=C1SN2C=NCC=C(C#N)C2=C1
|
N#CC1=CCN=Cn2sc(=O)cc21
| false
|
CCC1CCCCC2CC(C)CC12
|
O=c1cc2n(s1)C=NCC=C2
| 191.215
| 50.926
| 0.70678
| 5
| 0
| 18
| 58.15
|
CNNC(=S)NNC1C2OC=CC12
|
CNNC(=S)NNC1C2C=COC21
| false
|
CCCC(C)CCC1C2CCCC21
|
C1=CC2CC2O1
| 200.267
| 52.3558
| -0.9996
| 4
| 4
| 25
| 57.35
|
CC1COC2C1NC(=O)CS2(=O)=O
|
CC1COC2C1NC(=O)CS2(=O)=O
| true
|
CC1CC2C(C)CCC2C(C)(C)C1
|
O=C1CS(=O)(=O)C2OCCC2N1
| 205.235
| 44.6215
| -1.108
| 4
| 1
| 24
| 72.47
|
CC1NC1C=CC1=C(O)SC(N)=C1
|
CC1NC1C=Cc1cc(N)sc1O
| false
|
CC1CC(C)C(CCC2CC2C)C1
|
C(=CC1CN1)c1ccsc1
| 196.275
| 55.8159
| 1.4094
| 4
| 3
| 25
| 68.19
|
O=S1(=O)NC2=CC3CC1(C2)C1OC31
|
O=S1(=O)NC2=CC3CC1(C2)C1OC31
| true
|
CC1(C)CC2CC3CC1(C2)C1CC31
|
O=S1(=O)NC2=CC3CC1(C2)C1OC31
| 199.231
| 44.2545
| -0.2669
| 3
| 1
| 22
| 58.7
|
CC#CC=COC=CS(=O)(=O)C=C
|
C=CS(=O)(=O)C=COC=CC#CC
| false
|
CCCCCCCCC(C)(C)CC
| 198.243
| 51.9318
| 1.5695
| 3
| 0
| 23
| 43.37
|
|
CC12CC1C1C(=O)C2ONS1(=O)=O
|
CC12CC1C1C(=O)C2ONS1(=O)=O
| true
|
CC1C2C3CC3(C)C1CCC2(C)C
|
O=C1C2ONS(=O)(=O)C1C1CC21
| 203.219
| 41.9375
| -0.8029
| 4
| 1
| 22
| 72.47
|
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