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)C1=CS(=O)(=O)C=N1 | CC(=O)C1=CS(=O)(=O)C=N1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CN=C1 | 159.166 | 36.1758 | -0.1265 | 4 | 0 | 15 | 63.57 |
CC1=CC(C=C)=CC=C1Cl | C=Cc1ccc(Cl)c(C)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 152.624 | 46.28 | 3.29142 | 0 | 0 | 19 | 0 |
CC=CC1CC2=NSN=C12 | CC=CC1Cc2nsnc21 | false | CCCC1CC2CCCC12 | C1Cc2nsnc21 | 152.222 | 41.168 | 1.7539 | 3 | 0 | 18 | 25.78 |
NNS(=O)(=O)NC(=C)C=C | C=CC(=C)NS(=O)(=O)NN | false | CCC(C)CC(C)(C)CC | 163.202 | 38.7156 | -1.0162 | 3 | 3 | 19 | 84.22 | |
CC1C2CN2N(C)S1(=O)=O | CC1C2CN2N(C)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | O=S1(=O)CC2CN2N1 | 162.214 | 36.6388 | -0.7507 | 3 | 0 | 20 | 40.39 |
C#CC1=COC2=C1SN=N2 | C#Cc1coc2nnsc12 | false | CCC1CCC2CCCC12 | c1cc2snnc2o1 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
CC(=C)C1=C(C=O)C=CS1 | C=C(C)c1sccc1C=O | false | CCC1CCCC1C(C)C | c1ccsc1 | 152.218 | 44.4145 | 2.5937 | 2 | 0 | 18 | 17.07 |
CC1=CC2=CSC(N)=C2C1 | CC1=Cc2csc(N)c2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2cscc2C1 | 151.234 | 46.0864 | 2.2897 | 2 | 1 | 19 | 26.02 |
CCC1=CC=C(CC#C)S1 | C#CCc1ccc(CC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 150.246 | 46.234 | 2.4862 | 1 | 0 | 20 | 0 |
CC1CC(C)S(=O)(=O)N1O | CC1CC(C)S(=O)(=O)N1O | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CCCN1 | 165.214 | 36.0863 | 0.1881 | 3 | 1 | 21 | 57.61 |
CCC1=C(CC#C)SC=N1 | C#CCc1scnc1CC | false | CCCC1CCCC1CC | c1cscn1 | 151.234 | 44.029 | 1.8812 | 2 | 0 | 19 | 12.89 |
O=C1COC2=C(C1)SC=C2 | O=C1COc2ccsc2C1 | false | CC1CCC2CCCC2C1 | O=C1COc2ccsc2C1 | 154.19 | 38.525 | 1.2521 | 3 | 0 | 16 | 26.3 |
CN1C=CC(=CO)S1(=O)=O | CN1C=CC(=CO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1C=CNS1(=O)=O | 161.182 | 36.5346 | 0.1747 | 3 | 1 | 17 | 57.61 |
CC1CNN(C1C)C(N)=S | CC1CNN(C(N)=S)C1C | false | CC(C)C1CCC(C)C1C | C1CNNC1 | 159.258 | 45.2531 | 0.0748 | 2 | 2 | 23 | 41.29 |
NCC1=NSC(NC=O)=C1 | NCc1cc(NC=O)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.198 | 39.6921 | 0.1701 | 4 | 2 | 17 | 68.01 |
C=CS(=O)(=O)N1CC1C#N | C=CS(=O)(=O)N1CC1C#N | true | CCC1CC1C(C)(C)CC | C1CN1 | 158.182 | 35.2238 | -0.33252 | 3 | 0 | 16 | 60.94 |
COC1=C(SC=C1)C=NN | COc1ccsc1C=NN | false | CCCC1CCCC1CC | c1ccsc1 | 156.21 | 42.6524 | 1.0493 | 4 | 1 | 18 | 47.61 |
CC1=CC=C2SNC(=O)N12 | Cc1ccc2s[nH]c(=O)n12 | false | CC1CCC2CCC(C)C12 | O=c1[nH]sc2cccn12 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
COC1=CSC(=C1)C(N)=O | COc1csc(C(N)=O)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.194 | 39.3889 | 0.8556 | 3 | 1 | 17 | 52.32 |
[O-][N+](=O)C1=C(N=NS1)C#N | N#Cc1nnsc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1csnn1 | 156.126 | 31.2784 | 0.31798 | 6 | 0 | 10 | 92.71 |
C#CC1=CSC2=C1CNC2 | C#Cc1csc2c1CNC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CNC2 | 149.218 | 42.7977 | 1.3326 | 2 | 1 | 17 | 12.03 |
C1C=CC=C1C1=NSC=N1 | C1=CCC(c2ncsn2)=C1 | false | C1CCC(C2CCCC2)C1 | C1=CCC(c2ncsn2)=C1 | 150.206 | 41.643 | 1.8814 | 3 | 0 | 16 | 25.78 |
CC1=CC(=O)N=NC=C1Cl | Cc1cc(=O)nncc1Cl | false | CC1CCCC(C)C(C)C1 | O=c1ccccnn1 | 156.572 | 38.049 | 0.79862 | 3 | 0 | 15 | 42.85 |
CC#CC1=CC=CC(Cl)=C1 | CC#Cc1cccc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccccc1 | 150.608 | 44.004 | 2.7114 | 0 | 0 | 17 | 0 |
CCCC=C(C)NC(N)=S | CCCC=C(C)NC(N)=S | true | CCCCC(C)CC(C)C | 158.27 | 48.5861 | 1.5235 | 1 | 2 | 24 | 38.05 | |
CC1=C(O)SC(=N)N1N=C | C=Nn1c(C)c(O)sc1=N | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 157.198 | 39.5125 | 0.50679 | 5 | 2 | 17 | 61.37 |
CC1=C(NC(S1)=NO)C#C | C#Cc1[nH]c(=NO)sc1C | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 154.194 | 38.6912 | 0.65582 | 3 | 2 | 16 | 48.38 |
CS(=O)(=O)N1CC1CCN | CS(=O)(=O)N1CC1CCN | true | CCCC1CC1C(C)(C)C | C1CN1 | 164.23 | 39.0092 | -1.021 | 3 | 1 | 22 | 63.17 |
CC12CCOS(=O)(=O)C1O2 | CC12CCOS(=O)(=O)C1O2 | true | CC1(C)CCCC2(C)CC12 | O=S1(=O)OCCC2OC21 | 164.182 | 32.7668 | -0.1485 | 4 | 0 | 18 | 55.9 |
NC1CC1S(=O)(=O)OC=C | C=COS(=O)(=O)C1CC1N | false | CCCC(C)(C)C1CC1C | C1CC1 | 163.198 | 36.5822 | -0.4241 | 4 | 1 | 19 | 69.39 |
C=C1OC=CC(=O)S1(=O)=O | C=C1OC=CC(=O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1OC=CC(=O)S1(=O)=O | 160.15 | 33.2918 | -0.0571 | 4 | 0 | 14 | 60.44 |
ON=CCS(=O)(=O)N1CC1 | O=S(=O)(CC=NO)N1CC1 | false | CCCCC(C)(C)C1CC1 | C1CN1 | 164.186 | 35.6383 | -0.9082 | 4 | 1 | 18 | 69.74 |
O=S1(=O)CC(=NO1)C1CN1 | O=S1(=O)CC(C2CN2)=NO1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CC(C2CN2)=NO1 | 162.17 | 34.0975 | -1.3258 | 5 | 1 | 16 | 77.67 |
COC1=NS(=O)(=O)C(N)=C1 | COC1=NS(=O)(=O)C(N)=C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CC=N1 | 162.17 | 35.6342 | -0.8252 | 4 | 1 | 16 | 81.75 |
NS(=O)(=O)CNC1CC1O | NS(=O)(=O)CNC1CC1O | true | CC1CC1CCC(C)(C)C | C1CC1 | 166.202 | 35.5217 | -2.0448 | 4 | 3 | 20 | 92.42 |
C1C2COC3=C(SC=C3)N12 | c1cc2c(s1)N1CC1CO2 | false | C1CC2CCC3CC3C2C1 | c1cc2c(s1)N1CC1CO2 | 153.206 | 40.948 | 1.3291 | 3 | 0 | 17 | 12.24 |
CCNC1=C(Cl)C=CN1C | CCNc1c(Cl)ccn1C | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 158.632 | 44.5867 | 2.1103 | 2 | 1 | 21 | 16.96 |
CCC=C(C)C1=NC=CS1 | CCC=C(C)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.25 | 46.056 | 2.9564 | 2 | 0 | 21 | 12.89 |
C=CC1=CN=C(CC=O)S1 | C=Cc1cnc(CC=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 41.973 | 1.5275 | 3 | 0 | 17 | 29.96 |
CCOC=CS(=O)(=O)C#C | C#CS(=O)(=O)C=COCC | false | CCCCCC(C)(C)CC | 160.194 | 38.5188 | 0.4996 | 3 | 0 | 18 | 43.37 | |
O=S1(=O)NCC11CCC=C1 | O=S1(=O)NCC12C=CCC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)NCC12C=CCC2 | 159.21 | 38.0275 | 0.0082 | 2 | 1 | 19 | 46.17 |
CS(=O)(=O)NC1=CCC=C1 | CS(=O)(=O)NC1=CCC=C1 | true | CC(C)(C)CC1CCCC1 | C1=CCC=C1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
CON=CNC1=NC=CS1 | CON=CNc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.198 | 41.2377 | 1.1447 | 4 | 1 | 17 | 46.51 |
C1OCC2=C(SN=N2)C=C1 | C1=Cc2snnc2COC1 | false | C1CCC2CCCC2CC1 | C1=Cc2snnc2COC1 | 154.194 | 38.599 | 1.0815 | 4 | 0 | 16 | 35.01 |
CN1SC2=NOC=NC2=C1 | CN1C=C2N=CON=C2S1 | false | CC1CC2CCCCC2C1 | C1=NC2=CNSC2=NO1 | 155.182 | 40.449 | 0.7934 | 5 | 0 | 15 | 37.19 |
CN1SC(=N)N=C1[N+]([O-])=O | Cn1sc(=N)nc1[N+](=O)[O-] | false | CC1CC(C)C(C(C)C)C1 | N=c1nc[nH]s1 | 160.158 | 33.5941 | -0.13073 | 6 | 1 | 14 | 84.81 |
OS(=O)(=O)C(=C)C1CCO1 | C=C(C1CCO1)S(=O)(=O)O | false | CC(C1CCC1)C(C)(C)C | C1COC1 | 164.182 | 35.0456 | 0.1768 | 3 | 1 | 18 | 63.6 |
O=C1CCC=CS(=O)(=O)N1 | O=C1CCC=CS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=C1CCC=CS(=O)(=O)N1 | 161.182 | 35.4365 | -0.2601 | 3 | 1 | 17 | 63.24 |
OC1=C(SC=N1)C#CC=O | O=CC#Cc1scnc1O | false | CCCCC1CCCC1C | c1cscn1 | 153.162 | 36.7208 | 0.3991 | 4 | 1 | 13 | 50.19 |
O=C1CNC1C1=NSC=N1 | O=C1CNC1c1ncsn1 | false | CC1CCC1C1CCCC1 | O=C1CNC1c1ncsn1 | 155.182 | 35.6597 | -0.2485 | 5 | 1 | 15 | 54.88 |
CC1=CSC2=C1CN1CC21 | Cc1csc2c1CN1CC21 | false | CC1CCC2C1CC1CC12 | c1cc2c(s1)C1CN1C2 | 151.234 | 42.207 | 1.92682 | 2 | 0 | 19 | 3.01 |
OC1CNC2C1CS2(=O)=O | O=S1(=O)CC2C(O)CNC21 | false | CC1CCC2C1CC2(C)C | O=S1(=O)CC2CCNC21 | 163.198 | 35.0743 | -1.6788 | 4 | 2 | 19 | 66.4 |
CN1C(=O)SC(N)=C1CN | Cn1c(CN)c(N)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 159.214 | 41.8638 | -0.5123 | 5 | 2 | 19 | 74.04 |
CC(CO)=CC1=CSC=N1 | CC(=Cc1cscn1)CO | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.222 | 42.8508 | 1.5387 | 3 | 1 | 19 | 33.12 |
CCNC(CO)S(C)(=O)=O | CCNC(CO)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 167.23 | 39.3943 | -1.0411 | 4 | 2 | 23 | 66.4 | |
O=CC1CC2=C(N1)C=CS2 | O=CC1Cc2sccc2N1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCN2 | 153.206 | 41.4977 | 1.2836 | 3 | 1 | 17 | 29.1 |
NC1=C(C=C)C(=CS1)C#C | C#Cc1csc(N)c1C=C | false | CCC1CCC(C)C1CC | c1ccsc1 | 149.218 | 46.7574 | 1.9546 | 2 | 1 | 17 | 26.02 |
COC(=O)C1=CC=C(C)S1 | COC(=O)c1ccc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.206 | 40.3955 | 1.84312 | 3 | 0 | 18 | 26.3 |
COC1=C(SC(N)=C1)C#N | COc1cc(N)sc1C#N | false | CCC1CC(C)CC1CC | c1ccsc1 | 154.194 | 39.9984 | 1.21058 | 4 | 1 | 16 | 59.04 |
ClC1=C2CC(=C)ON2N=C1 | C=C1Cc2c(Cl)cnn2O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2ccnn2O1 | 156.572 | 36.661 | 1.0349 | 3 | 0 | 15 | 27.05 |
NCC#CC(=C)NC(N)=S | C=C(C#CCN)NC(N)=S | false | CCCCC(C)CC(C)C | 155.226 | 45.8915 | -0.7046 | 2 | 3 | 19 | 64.07 | |
ClC1=C2CCCN2NC1=O | O=c1[nH]n2c(c1Cl)CCC2 | false | CC1CC2CCCC2C1C | O=c1cc2n([nH]1)CCC2 | 158.588 | 38.3837 | 0.776 | 2 | 1 | 17 | 37.79 |
CN1C2CNCC2S1(=O)=O | CN1C2CNCC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)NC2CNCC21 | 162.214 | 37.1285 | -1.398 | 3 | 1 | 20 | 49.41 |
CCN(N)C(=S)NC(C)=C | C=C(C)NC(=S)N(N)CC | false | CCC(C)C(C)CC(C)C | 159.258 | 47.1151 | 0.5901 | 2 | 2 | 23 | 41.29 | |
CC=NN1SC(=O)C(C)=C1 | CC=Nn1cc(C)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]s1 | 156.21 | 42.88 | 1.07202 | 4 | 0 | 18 | 34.36 |
NCC(O)CC1=NSN=C1 | NCC(O)Cc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 159.214 | 38.6742 | -0.5998 | 5 | 2 | 19 | 72.03 |
ON1C2CNC2CNC1=S | ON1C(=S)NCC2NCC21 | false | CC1CCC2CCC2C1C | S=C1NCC2NCC2N1 | 159.214 | 39.8049 | -1.0939 | 3 | 3 | 19 | 47.53 |
OC1=C(Cl)C(CC=C)=NO1 | C=CCc1noc(O)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 159.572 | 37.0788 | 1.7621 | 3 | 1 | 16 | 46.26 |
CN1NC(C=C)=C(Cl)C1=N | C=Cc1[nH]n(C)c(=N)c1Cl | false | CCC1CC(C)C(C)C1C | N=c1cc[nH][nH]1 | 157.604 | 40.7194 | 1.12907 | 2 | 2 | 18 | 44.57 |
CCC(N)C1=C(Cl)C=NS1 | CCC(N)c1sncc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 176.672 | 44.3434 | 2.2063 | 3 | 1 | 19 | 38.91 |
CC1=CCC2CC2S1(=O)=O | CC1=CCC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)C=CCC2CC21 | 158.222 | 39.1888 | 1.0972 | 2 | 0 | 20 | 34.14 |
OCCC(=C)C1=CSN=N1 | C=C(CCO)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 156.21 | 40.6458 | 0.9337 | 4 | 1 | 18 | 46.01 |
C=CC1=CNC2=C1SC=N2 | C=Cc1c[nH]c2ncsc12 | false | CCC1CCC2CCCC12 | c1cc2scnc2[nH]1 | 150.206 | 44.0617 | 2.2674 | 2 | 1 | 16 | 28.68 |
CN(C)C1=CSC(=C1)C#C | C#Cc1cc(N(C)C)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 151.234 | 46.581 | 1.7954 | 2 | 0 | 19 | 3.24 |
CC#CC#CC1=CC=CS1 | CC#CC#Cc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 146.214 | 44.647 | 2.1229 | 1 | 0 | 16 | 0 |
NCCS(=O)(=O)NN1CC1 | NCCS(=O)(=O)NN1CC1 | true | CCCC(C)(C)CC1CC1 | C1CN1 | 165.218 | 37.5499 | -1.9049 | 4 | 2 | 21 | 75.2 |
CNC(C=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(C=O)NC | false | CCC(CC)C(C)(C)CC | 161.182 | 36.6645 | -1.2637 | 4 | 1 | 17 | 63.24 | |
CC1C(C)(C)C=CS1(=O)=O | CC1C(C)(C)C=CS1(=O)=O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)C=CCC1 | 160.238 | 41.3028 | 1.3432 | 2 | 0 | 22 | 34.14 |
C=COC(=O)C1=CSC=C1 | C=COC(=O)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 154.19 | 39.9315 | 2.0484 | 3 | 0 | 16 | 26.3 |
ClC1=CC=CC(OC=O)=C1 | O=COc1cccc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccccc1 | 156.568 | 38.144 | 1.8752 | 2 | 0 | 15 | 26.3 |
O=S1(=O)C2CC2C2CCC12 | O=S1(=O)C2CCC2C2CC21 | false | CC1(C)C2CCC2C2CC21 | O=S1(=O)C2CCC2C2CC21 | 158.222 | 37.3268 | 0.5819 | 2 | 0 | 20 | 34.14 |
NN=CCC(=C)S(O)(=O)=O | C=C(CC=NN)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 164.186 | 37.985 | -0.2775 | 4 | 2 | 18 | 92.75 | |
NC1COC2=C1C(Cl)=CO2 | NC1COc2occ(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2c(o1)OCC2 | 159.572 | 36.1414 | 1.3252 | 3 | 1 | 16 | 48.39 |
NC1=CN=NC2=CSC=C12 | Nc1cnnc2cscc12 | false | CC1CCCC2CCCC12 | c1cc2cscc2nn1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
CNN1SC=C(CN)C1=O | CNn1scc(CN)c1=O | false | CCC1CCC(CC)C1C | O=c1ccs[nH]1 | 159.214 | 41.7551 | -0.4582 | 5 | 2 | 19 | 60.05 |
CN1N=C(C)CCNC1=S | CC1=NN(C)C(=S)NCC1 | false | CC1CCCC(C)C(C)C1 | S=C1NCCC=NN1 | 157.242 | 46.0897 | 0.5723 | 2 | 1 | 21 | 27.63 |
CNC1=C(COC)SC=C1 | CNc1ccsc1COC | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 44.5787 | 1.9362 | 3 | 1 | 21 | 21.26 |
CC1CC2N1C=CS2(=O)=O | CC1CC2N1C=CS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)C=CN2CCC21 | 159.21 | 37.7658 | 0.3063 | 3 | 0 | 19 | 37.38 |
ClC1=CN(C=O)C(C=O)=C1 | O=Cc1cc(Cl)cn1C=O | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 157.556 | 36.978 | 0.9923 | 3 | 0 | 14 | 39.07 |
OC1=CC2=C(S1)C1NC1C2 | Oc1cc2c(s1)C1NC1C2 | false | CC1CC2CC3CC3C2C1 | c1cc2c(s1)C1NC1C2 | 153.206 | 39.3525 | 1.0227 | 3 | 2 | 17 | 42.17 |
O=S1(=O)CNCC=CCN1 | O=S1(=O)CNCC=CCN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CNCC=CCN1 | 162.214 | 38.9322 | -0.9773 | 3 | 2 | 20 | 58.2 |
CNC1=C(N)N=C(S1)C#C | C#Cc1nc(N)c(NC)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.21 | 44.0081 | 0.7483 | 4 | 2 | 17 | 50.94 |
CC1=CC(Cl)=C(CO)N1N | Cc1cc(Cl)c(CO)n1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 40.2522 | 0.65602 | 3 | 2 | 19 | 51.18 |
CN1SC=CC1=NC(C)=N | CC(=N)N=c1ccsn1C | false | CC(C)CC1CCCC1C | N=c1ccs[nH]1 | 155.226 | 42.2537 | 0.98447 | 3 | 1 | 19 | 41.14 |
CC(C=O)N1SC(=O)C=C1 | CC(C=O)n1ccc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 157.194 | 39.354 | 0.6697 | 4 | 0 | 17 | 39.07 |
CC1CC(O)S(=O)(=O)C1C | CC1CC(O)S(=O)(=O)C1C | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CCCC1 | 164.226 | 38.1696 | 0.1479 | 3 | 1 | 22 | 54.37 |
CC=C(CO)CNC(N)=S | CC=C(CO)CNC(N)=S | true | CCC(CC)CCC(C)C | 160.242 | 45.6309 | -0.2418 | 2 | 3 | 22 | 58.28 | |
NCC1=CSC2=C1OCO2 | NCc1csc2c1OCO2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)OCO2 | 157.194 | 38.3334 | 0.9355 | 4 | 1 | 17 | 44.48 |
CN1C(CNC1=S)C(C)=C | C=C(C)C1CNC(=S)N1C | false | CC(C)C1CCC(C)C1C | S=C1NCCN1 | 156.254 | 46.9657 | 0.751 | 1 | 1 | 22 | 15.27 |
C1CC2=CSC=C2N=CN1 | C1=Nc2cscc2CCN1 | false | C1CCC2CCCC2CC1 | C1=Nc2cscc2CCN1 | 152.222 | 44.1777 | 1.5536 | 3 | 1 | 18 | 24.39 |
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