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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCON(C)S(C)(=O)=O | CCCON(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 167.23 | 38.8498 | 0.2194 | 3 | 0 | 23 | 46.61 | |
CC1=C(SC(=O)N1O)C#C | C#Cc1sc(=O)n(O)c1C | false | CCC1CC(C)C(C)C1C | O=c1[nH]ccs1 | 155.178 | 38.4355 | 0.43682 | 4 | 1 | 15 | 42.23 |
CCCC(O)C1=CC=NS1 | CCCC(O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.238 | 41.9818 | 1.9766 | 3 | 1 | 21 | 33.12 |
CCC1=NSN=C1C=NO | CCc1nsnc1C=NO | false | CCCC1CCCC1CC | c1cnsn1 | 157.198 | 38.6675 | 0.9086 | 5 | 1 | 17 | 58.37 |
O=S1(=O)CN=CNNC=C1 | O=S1(=O)C=CNNC=NC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CNNC=NC1 | 161.186 | 37.6902 | -1.034 | 5 | 2 | 17 | 70.56 |
CC1C(O)C=COS1(=O)=O | CC1C(O)C=COS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCC=CO1 | 164.182 | 34.6136 | -0.3905 | 4 | 1 | 18 | 63.6 |
NC1=CSC(NCC#C)=N1 | C#CCNc1nc(N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.21 | 43.8491 | 0.7704 | 4 | 2 | 17 | 50.94 |
CC1CCN1NS(N)(=O)=O | CC1CCN1NS(N)(=O)=O | true | CC1CCC1CC(C)(C)C | C1CNC1 | 165.218 | 37.0279 | -1.2113 | 3 | 2 | 21 | 75.43 |
CC(C)=CCNS(C)(=O)=O | CC(C)=CCNS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 163.242 | 42.2775 | 0.5018 | 2 | 1 | 23 | 46.17 | |
OC1=CC(=NS1)C1CCC1 | Oc1cc(C2CCC2)ns1 | false | CC1CCC(C2CCC2)C1 | c1cc(C2CCC2)ns1 | 155.222 | 40.3708 | 2.1162 | 3 | 1 | 19 | 33.12 |
CCS(=O)(=O)CNC1CC1 | CCS(=O)(=O)CNC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 163.242 | 40.4855 | 0.1306 | 3 | 1 | 23 | 46.17 |
CC#CC1=C(O)C(C)=NS1 | CC#Cc1snc(C)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 153.206 | 41.0678 | 1.52852 | 3 | 1 | 17 | 33.12 |
CC=CC1=NSC(=O)N1N | CC=Cc1nsc(=O)n1N | false | CCCC1CCC(C)C1C | O=c1[nH]cns1 | 157.198 | 41.2324 | 0.0517 | 5 | 1 | 17 | 60.91 |
NC1=CC(C=CCO)=CS1 | Nc1cc(C=CCO)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 44.8512 | 1.3358 | 3 | 2 | 19 | 46.25 |
CCC1=NN(SC1=O)N=C | C=Nn1nc(CC)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1cn[nH]s1 | 157.198 | 40.699 | 0.3309 | 5 | 0 | 17 | 47.25 |
CC1=C(SC=N1)C(N)C#C | C#CC(N)c1scnc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 152.222 | 42.6124 | 1.08452 | 3 | 1 | 18 | 38.91 |
CN(C)S(=O)(=O)C(=C)CN | C=C(CN)S(=O)(=O)N(C)C | false | CCC(C)C(C)(C)C(C)C | 164.23 | 40.8012 | -0.6498 | 3 | 1 | 22 | 63.4 | |
CN(C)C=NS(=O)(=O)C=C | C=CS(=O)(=O)N=CN(C)C | false | CCC(C)(C)CCC(C)C | 162.214 | 41.2958 | 0.0496 | 2 | 0 | 20 | 49.74 | |
NC1=CC=C(S1)N(O)C=N | N=CN(O)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.198 | 41.7806 | 1.13297 | 4 | 3 | 17 | 73.34 |
NC1=NC=CC2=C1C=CS2 | Nc1nccc2sccc12 | false | CC1CCCC2CCCC12 | c1cc2sccc2cn1 | 150.206 | 44.0324 | 1.8785 | 3 | 1 | 16 | 38.91 |
NN=C1NCC2=CSC=C12 | NN=C1NCc2cscc21 | false | CCC1CCC2CCCC12 | N=C1NCc2cscc21 | 153.21 | 41.8831 | 0.4716 | 3 | 2 | 17 | 50.41 |
NCC1=CSC=C1C1CN1 | NCc1cscc1C1CN1 | false | CCC1CCCC1C1CC1 | c1cc(C2CN2)cs1 | 154.238 | 42.9541 | 0.8511 | 3 | 2 | 20 | 47.96 |
C1NC2=C(CC=C1)SN=C2 | C1=CCc2sncc2NC1 | false | C1CCC2CCCC2CC1 | C1=CCc2sncc2NC1 | 152.222 | 43.4477 | 1.6673 | 3 | 1 | 18 | 24.92 |
NC1=CC2=C(O1)SC=C2N | Nc1cc2c(N)csc2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2o1 | 154.194 | 42.9158 | 1.6587 | 4 | 2 | 16 | 65.18 |
C=NN1CS(=O)(=O)C2CC12 | C=NN1CS(=O)(=O)C2CC21 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)CNC2CC21 | 160.198 | 37.3678 | -0.5692 | 4 | 0 | 18 | 49.74 |
N#CC1CN1C1=CC=CS1 | N#CC1CN1c1cccs1 | false | CCC1CC1C1CCCC1 | c1csc(N2CC2)c1 | 150.206 | 41.066 | 1.46028 | 3 | 0 | 16 | 26.8 |
CC12C(O)C1NCS2(=O)=O | CC12C(O)C1NCS2(=O)=O | true | CC1C2CCC(C)(C)C12C | O=S1(=O)CNC2CC21 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 66.4 |
NN1C(O)=CC2=C1SC=C2 | Nn1c(O)cc2ccsc21 | false | CC1CC2CCCC2C1C | c1cc2ccsc2[nH]1 | 154.194 | 41.6302 | 1.1222 | 4 | 2 | 16 | 51.18 |
CC(=O)CC1=C(O)N=CS1 | CC(=O)Cc1scnc1O | false | CC(C)CC1CCCC1C | c1cscn1 | 157.194 | 38.1638 | 0.9802 | 4 | 1 | 17 | 50.19 |
CN(O)C=NC1=CC=CS1 | CN(O)C=Nc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 156.21 | 42.0205 | 1.7289 | 3 | 1 | 18 | 35.83 |
CCC(C)(C)S(=O)(=O)CO | CCC(C)(C)S(=O)(=O)CO | true | CCC(C)(C)C(C)(C)CC | 166.242 | 40.3756 | 0.5396 | 3 | 1 | 24 | 54.37 | |
NCC1=NC2=NSC=C2O1 | NCc1nc2nscc2o1 | false | CCC1CC2CCCC2C1 | c1nc2nscc2o1 | 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
CC1=C(C#C)N(N)C(=N)S1 | C#Cc1c(C)sc(=N)n1N | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 153.21 | 40.9861 | 0.03259 | 4 | 2 | 17 | 54.8 |
NC1=C2N=CC(=O)C2=CS1 | Nc1scc2c1N=CC2=O | false | CC1CCC2C(C)CCC12 | O=C1C=Nc2cscc21 | 152.178 | 41.2139 | 1.2289 | 4 | 1 | 14 | 55.45 |
CC1=CC2=C(NC=C2Cl)N1 | Cc1cc2c(Cl)c[nH]c2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2cc[nH]c2[nH]1 | 154.6 | 42.3964 | 2.45782 | 0 | 2 | 17 | 31.58 |
CC1(O)CC2CN2S1(=O)=O | CC1(O)CC2CN2S1(=O)=O | true | CC1(C)CC2CC2C1(C)C | O=S1(=O)CCC2CN21 | 163.198 | 34.6546 | -0.8874 | 3 | 1 | 19 | 57.38 |
CC1C=CCON1C(N)=S | CC1C=CCON1C(N)=S | true | CC(C)C1CCCCC1C | C1=CCONC1 | 158.226 | 43.1784 | 0.4219 | 2 | 1 | 20 | 38.49 |
CC(NS(=O)(=O)C#C)C#N | C#CS(=O)(=O)NC(C)C#N | false | CCC(C)CC(C)(C)CC | 158.182 | 35.9635 | -0.59142 | 3 | 1 | 16 | 69.96 | |
CC1(CON=C1)S(C)(=O)=O | CC1(S(C)(=O)=O)C=NOC1 | false | CC(C)(C)C1(C)CCCC1 | C1=NOCC1 | 163.198 | 37.6928 | -0.1943 | 4 | 0 | 19 | 55.73 |
OCC1OC=CCS1(=O)=O | O=S1(=O)CC=COC1CO | false | CCC1CCCCC1(C)C | O=S1(=O)CC=COC1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
CC1=C(O)SC2=C1CC=C2 | Cc1c(O)sc2c1CC=C2 | false | CC1CC2CCCC2C1C | C1=Cc2sccc2C1 | 152.218 | 43.4588 | 2.33142 | 2 | 1 | 18 | 20.23 |
CN(O)C(=S)N(N)C1CC1 | CN(O)C(=S)N(N)C1CC1 | true | CC(C)C(C)C(C)C1CC1 | C1CC1 | 161.23 | 41.1959 | -0.0696 | 3 | 2 | 21 | 52.73 |
CC1(CN)NS(=O)(=O)C1N | CC1(CN)NS(=O)(=O)C1N | true | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCN1 | 165.218 | 37.4903 | -2.0784 | 4 | 3 | 21 | 98.21 |
CN(C)N=C1SNC=C1C | Cc1c[nH]sc1=NN(C)C | false | CC(C)CC1CCCC1C | N=c1cc[nH]s1 | 157.242 | 42.6567 | 0.76192 | 3 | 1 | 21 | 31.39 |
CC1CNS(=O)(=O)CCN1 | CC1CNS(=O)(=O)CCN1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CCNCCN1 | 164.23 | 39.2542 | -1.1025 | 3 | 2 | 22 | 58.2 |
CC1=C2N(CC2=O)SC1=O | Cc1c2n(sc1=O)CC2=O | false | CC1CC2CC(C)C2C1C | O=C1Cn2sc(=O)cc21 | 155.178 | 37.6465 | 0.41452 | 4 | 0 | 15 | 39.07 |
CCNC1=NSC=C1C=C | C=Cc1csnc1NCC | false | CCCC1CCCC1CC | c1cnsc1 | 154.238 | 46.3687 | 2.2179 | 3 | 1 | 20 | 24.92 |
CC1C(C=CS1(=O)=O)C#C | C#CC1C=CS(=O)(=O)C1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCC1 | 156.206 | 39.8448 | 0.5664 | 2 | 0 | 18 | 34.14 |
CC1CCN(OC1)C(N)=S | CC1CCN(C(N)=S)OC1 | false | CC1CCC(C(C)C)CC1 | C1CCONC1 | 160.242 | 43.2244 | 0.5034 | 2 | 1 | 22 | 38.49 |
C=C1C(=O)OC=CS1(=O)=O | C=C1C(=O)OC=CS1(=O)=O | true | CC1CCCC(C)(C)C1C | C=C1C(=O)OC=CS1(=O)=O | 160.15 | 33.2918 | -0.0571 | 4 | 0 | 14 | 60.44 |
CN=C1C=CS(=O)(=O)N1C | CN=C1C=CS(=O)(=O)N1C | true | CCC1CCC(C)(C)C1C | N=C1C=CS(=O)(=O)N1 | 160.198 | 39.1818 | -0.1964 | 3 | 0 | 18 | 49.74 |
ClC1=C(C=C)N=COC1=O | C=Cc1ncoc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1ccnco1 | 157.556 | 37.874 | 1.3312 | 3 | 0 | 14 | 43.1 |
CCC=CCNNC(N)=S | CCC=CCNNC(N)=S | true | CCCCCCCC(C)C | 159.258 | 47.3548 | 0.2904 | 2 | 3 | 23 | 50.08 | |
O=S1(=O)CC(O1)C1COC1 | O=S1(=O)CC(C2COC2)O1 | false | CC1(C)CC(C2CCC2)C1 | O=S1(=O)CC(C2COC2)O1 | 164.182 | 32.9688 | -0.6386 | 4 | 0 | 18 | 52.6 |
NC(=S)N1CCCCN=C1 | NC(=S)N1C=NCCCC1 | false | CC(C)C1CCCCCC1 | C1=NCCCCN1 | 157.242 | 46.0844 | 0.3541 | 2 | 1 | 21 | 41.62 |
CC1CC2=C(O1)N=C(N)S2 | CC1Cc2sc(N)nc2O1 | false | CC1CC2CC(C)CC2C1 | c1nc2c(s1)CCO2 | 156.21 | 40.3204 | 1.0487 | 4 | 1 | 18 | 48.14 |
CC(C=C)S(=O)(=O)N(C)N | C=CC(C)S(=O)(=O)N(C)N | false | CCC(C)C(C)(C)C(C)C | 164.23 | 40.5292 | -0.3038 | 3 | 1 | 22 | 63.4 | |
OCC1=NC=C(Cl)C=C1O | OCc1ncc(Cl)cc1O | false | CCC1CCC(C)CC1C | c1ccncc1 | 159.572 | 36.8346 | 0.9329 | 3 | 2 | 16 | 53.35 |
CNC(C#C)C1=CSN=C1 | C#CC(NC)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 152.222 | 42.7477 | 1.0368 | 3 | 1 | 18 | 24.92 |
CCC(C)OS(=O)(=O)OC | CCC(C)OS(=O)(=O)OC | true | CCC(C)CC(C)(C)CC | 168.214 | 36.7668 | 0.6927 | 4 | 0 | 22 | 52.6 | |
CC(NC1=NC=NS1)C#N | CC(C#N)Nc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 154.198 | 38.6067 | 0.86208 | 5 | 1 | 16 | 61.6 |
CC#CC1=CC(Cl)=CN1O | CC#Cc1cc(Cl)cn1O | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 155.584 | 39.1785 | 1.7502 | 2 | 1 | 16 | 25.16 |
CC(C#C)N1SC(=O)N=C1 | C#CC(C)n1cnc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 154.194 | 39.918 | 0.499 | 4 | 0 | 16 | 34.89 |
CN(C)CCCS(O)(=O)=O | CN(C)CCCS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 167.23 | 39.5866 | -0.1741 | 3 | 1 | 23 | 57.61 | |
CCC1CC(O1)S(N)(=O)=O | CCC1CC(S(N)(=O)=O)O1 | false | CCC1CC(C(C)(C)C)C1 | C1COC1 | 165.214 | 36.6762 | -0.2001 | 3 | 1 | 21 | 69.39 |
NC(=O)CC1=NC(N)=CS1 | NC(=O)Cc1nc(N)cs1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.198 | 39.4248 | -0.2469 | 4 | 2 | 17 | 82 |
CC#CS(=O)(=O)NC(C)C | CC#CS(=O)(=O)NC(C)C | true | CCCC(C)(C)CC(C)C | 161.226 | 40.6415 | 0.295 | 2 | 1 | 21 | 46.17 | |
ON=CC1NC(=S)NC=C1 | ON=CC1C=CNC(=S)N1 | false | CCCC1CCCC(C)C1 | S=C1NC=CCN1 | 157.198 | 42.0759 | -0.1936 | 3 | 3 | 17 | 56.65 |
CNN1CC(=C)N(O)C1=S | C=C1CN(NC)C(=S)N1O | false | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 159.214 | 41.1292 | -0.0738 | 3 | 2 | 19 | 38.74 |
CC1=C(O)C(=CS1)C1CN1 | Cc1scc(C2CN2)c1O | false | CC1CCC(C2CC2)C1C | c1cc(C2CN2)cs1 | 155.222 | 41.4645 | 1.40642 | 3 | 2 | 19 | 42.17 |
CS(=O)(=O)CCC(=O)C=O | CS(=O)(=O)CCC(=O)C=O | true | CCC(C)CCC(C)(C)C | 164.182 | 35.3988 | -0.8109 | 4 | 0 | 18 | 68.28 | |
CCN(N)S(=O)(=O)CNC | CCN(N)S(=O)(=O)CNC | true | CCCC(C)(C)C(C)CC | 167.234 | 39.4139 | -1.3113 | 4 | 2 | 23 | 75.43 | |
CN(C)S(=O)(=O)C#CC=C | C=CC#CS(=O)(=O)N(C)C | false | CCCCC(C)(C)C(C)C | 159.21 | 40.5798 | 0.0247 | 2 | 0 | 19 | 37.38 | |
CN1C(=CCS1(=O)=O)C#N | CN1C(C#N)=CCS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 158.182 | 35.2458 | -0.33092 | 3 | 0 | 16 | 61.17 |
CN1CC(C1)ONC(N)=S | CN1CC(ONC(N)=S)C1 | false | CC(C)CCC1CC(C)C1 | C1CNC1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 50.52 |
NC1=NN=C(S1)C#CCO | Nc1nnc(C#CCO)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 155.182 | 38.2852 | -0.5359 | 5 | 2 | 15 | 72.03 |
CC1CC1NCS(C)(=O)=O | CC1CC1NCS(C)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CC1 | 163.242 | 40.4155 | -0.0135 | 3 | 1 | 23 | 46.17 |
CC1=COC=NS(=O)(=O)N1 | CC1=COC=NS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)N=COC=CN1 | 162.17 | 35.3895 | -0.2594 | 3 | 1 | 16 | 67.76 |
N#CCNN=C1SNC=C1 | N#CCNN=c1cc[nH]s1 | false | CCCCCC1CCCC1 | N=c1cc[nH]s1 | 154.198 | 37.8484 | 0.00508 | 4 | 2 | 16 | 63.97 |
CN(C)C1=C(C)NC=C1Cl | Cc1[nH]cc(Cl)c1N(C)C | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 158.632 | 44.8667 | 2.04252 | 1 | 1 | 21 | 19.03 |
NC(=S)N1C=CC=CC1=N | N=c1ccccn1C(N)=S | false | CC(C)C1CCCCC1C | N=c1cccc[nH]1 | 153.21 | 42.4701 | 0.05927 | 3 | 2 | 17 | 54.8 |
CCC1=CSC=C1CC#C | C#CCc1cscc1CC | false | CCCC1CCCC1CC | c1ccsc1 | 150.246 | 46.234 | 2.4862 | 1 | 0 | 20 | 0 |
C#CC1=CC2=CSC=C2C1 | C#CC1=Cc2cscc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2cscc2C1 | 146.214 | 44.833 | 2.3208 | 1 | 0 | 16 | 0 |
CC=C1NS(=O)(=O)NC1=O | CC=C1NS(=O)(=O)NC1=O | true | CCC1CC(C)(C)CC1C | C=C1NS(=O)(=O)NC1=O | 162.17 | 33.9552 | -1.1456 | 3 | 2 | 16 | 75.27 |
CNCC1=CC(=O)SN1C | CNCc1cc(=O)sn1C | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 158.226 | 42.3237 | 0.1662 | 4 | 1 | 20 | 34.03 |
CC1=C(C=CS1)C(N)C=C | C=CC(N)c1ccsc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 153.25 | 46.1814 | 2.24232 | 2 | 1 | 21 | 26.02 |
NC(=S)N1CC2COCC12 | NC(=S)N1CC2COCC21 | false | CC(C)C1CC2CCCC21 | C1NC2COCC12 | 158.226 | 41.5884 | -0.4394 | 2 | 1 | 20 | 38.49 |
CC1=C(SN=C1)C1COC1 | Cc1cnsc1C1COC1 | false | CC1CCCC1C1CCC1 | c1cc(C2COC2)sn1 | 155.222 | 40.411 | 1.56532 | 3 | 0 | 19 | 22.12 |
CC1=NC(C2CO2)=C(O)S1 | Cc1nc(C2CO2)c(O)s1 | false | CC1CC(C)C(C2CC2)C1 | c1nc(C2CO2)cs1 | 157.194 | 37.2088 | 1.22842 | 4 | 1 | 17 | 45.65 |
CON1C(C)C=CNC1=S | CON1C(=S)NC=CC1C | false | CCC1C(C)CCCC1C | S=C1NC=CCN1 | 158.226 | 43.1837 | 0.6401 | 2 | 1 | 20 | 24.5 |
CCNC(=S)NN1CC1C | CCNC(=S)NN1CC1C | true | CCCC(C)CC1CC1C | C1CN1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.07 |
CCCCN(O)S(N)(=O)=O | CCCCN(O)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 168.218 | 36.5077 | -0.3188 | 3 | 2 | 22 | 83.63 | |
CC(N)C(=N)NS(C)(=O)=O | CC(N)C(=N)NS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 165.218 | 39.3556 | -1.13993 | 4 | 3 | 21 | 96.04 | |
CC1NCC1CNC(N)=S | CC1NCC1CNC(N)=S | true | CC(C)CCC1CCC1C | C1CNC1 | 159.258 | 45.7428 | -0.5725 | 2 | 3 | 23 | 50.08 |
COC=CC(C)S(O)(=O)=O | COC=CC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 166.198 | 37.1596 | 0.4228 | 3 | 1 | 20 | 63.6 | |
OCC#CS(=O)(=O)C1CO1 | O=S(=O)(C#CCO)C1CO1 | false | CCCCC(C)(C)C1CC1 | C1CO1 | 162.166 | 33.5216 | -1.2893 | 4 | 1 | 16 | 66.9 |
CC(=C)C1=C(N)C(C)=NS1 | C=C(C)c1snc(C)c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 154.238 | 45.9714 | 2.06682 | 3 | 1 | 20 | 38.91 |
O=S1(=O)NCC2=C1N=CN2 | O=S1(=O)NCc2[nH]cnc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCc2[nH]cnc21 | 159.17 | 32.6132 | -0.7984 | 3 | 2 | 15 | 74.85 |
CC1CC2=C(C=NS2)C1N | CC1Cc2sncc2C1N | false | CC1CC2CCCC2C1C | c1nsc2c1CCC2 | 154.238 | 41.9104 | 1.3351 | 3 | 1 | 20 | 38.91 |
CC(=C)C1=C(N)C(Cl)=CN1 | C=C(C)c1[nH]cc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 156.616 | 44.9231 | 2.2834 | 1 | 2 | 19 | 41.81 |
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