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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ON=C1CN=C2SNC=C12 | ON=C1CN=C2SNC=C12 | true | CCC1CCC2CCCC12 | N=C1CN=C2SNC=C12 | 155.182 | 40.3332 | 0.364 | 5 | 2 | 15 | 56.98 |
CN1SC=C(C2CN2)C1=O | Cn1scc(C2CN2)c1=O | false | CC1CCC(C2CC2)C1C | O=c1[nH]scc1C1CN1 | 156.21 | 40.3037 | 0.0911 | 4 | 1 | 18 | 43.94 |
CN(C)C(=S)N(N)CCO | CN(C)C(=S)N(N)CCO | true | CCCC(C)C(C)C(C)C | 163.246 | 44.2642 | -0.9991 | 3 | 2 | 23 | 52.73 | |
CC1=C(Cl)C(Cl)=C(CO)N1 | Cc1[nH]c(CO)c(Cl)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 180.034 | 41.4725 | 2.12222 | 1 | 2 | 17 | 36.02 |
CN1SC(C=C1)=NN1CC1 | Cn1ccc(=NN2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1cc(=NN2CC2)s[nH]1 | 155.226 | 40.426 | 0.2179 | 4 | 0 | 19 | 20.3 |
CC=CC1=CNS(=O)(=O)C1 | CC=CC1=CNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
CCN1NC(C)CNC1=S | CCN1NC(C)CNC1=S | true | CCC1CC(C)CCC1C | S=C1NCCNN1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.3 |
NC1=C(SN=C1)C1CCO1 | Nc1cnsc1C1CCO1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCO2)sn1 | 156.21 | 39.8364 | 1.1867 | 4 | 1 | 18 | 48.14 |
CC(=O)CCC1=CSC=N1 | CC(=O)CCc1cscn1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 155.222 | 41.116 | 1.6647 | 3 | 0 | 19 | 29.96 |
NC(=S)N1CC=CC(=O)C1 | NC(=S)N1CC=CC(=O)C1 | true | CC1CCCC(C(C)C)C1 | O=C1C=CCNC1 | 156.21 | 42.5054 | -0.3291 | 2 | 1 | 18 | 46.33 |
COC1=NN=C(C)S1(=O)=O | COC1=NN=C(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=NN=C1 | 162.17 | 36.4728 | -0.2494 | 5 | 0 | 16 | 68.09 |
CC(=NO)C1=NN=C(C)S1 | CC(=NO)c1nnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 157.198 | 38.6435 | 1.04472 | 5 | 1 | 17 | 58.37 |
NC1=C(CO)SC=C1C=O | Nc1c(C=O)csc1CO | false | CCC1CCC(CC)C1C | c1ccsc1 | 157.194 | 40.0417 | 0.6351 | 4 | 2 | 17 | 63.32 |
CCC(N)S(=O)(=O)NN=C | C=NNS(=O)(=O)C(N)CC | false | CCCC(C)(C)C(C)CC | 165.218 | 39.8709 | -0.7838 | 4 | 2 | 21 | 84.55 | |
N=CNN1CC2=CSC=C12 | N=CNN1Cc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CN2 | 153.21 | 42.4214 | 1.17977 | 3 | 2 | 17 | 39.12 |
C=NN=C1SNC(=C1)C#N | C=NN=c1cc(C#N)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 152.182 | 38.4967 | 0.46418 | 4 | 1 | 14 | 64.3 |
CCC1=C(SC=N1)C=CC | CC=Cc1scnc1CC | false | CCCC1CCCC1CC | c1cscn1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
CC1=C(N)C2=C(CCO2)S1 | Cc1sc2c(c1N)OCC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCO2 | 155.222 | 42.6674 | 1.57362 | 3 | 1 | 19 | 35.25 |
CNC1=CSC=C1N(C)C | CNc1cscc1N(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.254 | 48.1927 | 1.8558 | 3 | 1 | 22 | 15.27 |
CCC1=C(N)SC=C1NC | CCc1c(NC)csc1N | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.254 | 47.6561 | 1.9344 | 3 | 2 | 22 | 38.05 |
CC1=NSC(C#N)=C1C#C | C#Cc1c(C)nsc1C#N | false | CCC1CCC(C)C1CC | c1cnsc1 | 148.19 | 39.501 | 1.3045 | 3 | 0 | 14 | 36.68 |
CC#CC1=CC(Cl)=C(C)S1 | CC#Cc1cc(Cl)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 170.664 | 46.618 | 3.08132 | 1 | 0 | 17 | 0 |
NC1CC1C1=C(Cl)C=NN1 | NC1CC1c1[nH]ncc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CC2)[nH]n1 | 157.604 | 38.9311 | 0.8777 | 2 | 2 | 18 | 54.7 |
N=C1NCC2=CSN=C2O1 | N=C1NCc2csnc2O1 | false | CC1CCC2CCCC2C1 | N=C1NCc2csnc2O1 | 155.182 | 37.3084 | 0.55987 | 4 | 2 | 15 | 58 |
CC(O)(C=C)S(=O)(=O)C#N | C=CC(C)(O)S(=O)(=O)C#N | false | CCC(C)(C)C(C)(C)CC | 161.182 | 35.3536 | -0.22322 | 4 | 1 | 17 | 78.16 | |
CS(=O)(=O)C1=CNCC1O | CS(=O)(=O)C1=CNCC1O | true | CC1CCCC1C(C)(C)C | C1=CNCC1 | 163.198 | 36.9363 | -1.1635 | 4 | 2 | 19 | 66.4 |
CCN(N=CC)S(N)(=O)=O | CC=NN(CC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 165.218 | 39.6532 | -0.4825 | 3 | 1 | 21 | 75.76 | |
CC1=CN2OC=C(Cl)C2=N1 | Cc1cn2occ(Cl)c2n1 | false | CC1CC2CCC(C)C2C1 | c1cn2occc2n1 | 156.572 | 37.205 | 1.88912 | 3 | 0 | 15 | 30.44 |
NC1=C(O)SC2=C1CNC2 | Nc1c(O)sc2c1CNC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)CNC2 | 156.21 | 40.9399 | 0.6391 | 4 | 3 | 18 | 58.28 |
NC1=C(CCO)C(O)=CS1 | Nc1scc(O)c1CCO | false | CCCC1C(C)CCC1C | c1ccsc1 | 159.21 | 41.186 | 0.5707 | 4 | 3 | 19 | 66.48 |
NC1=CC2=NSC=C2C=C1 | Nc1ccc2csnc2c1 | false | CC1CCC2CCCC2C1 | c1ccc2nscc2c1 | 150.206 | 44.0324 | 1.8785 | 3 | 1 | 16 | 38.91 |
CC1(CO)NC2=NSN=C12 | CC1(CO)Nc2nsnc21 | false | CCC1(C)CC2CCCC21 | C1Nc2nsnc21 | 157.198 | 37.9695 | 0.1711 | 5 | 2 | 17 | 58.04 |
CC1C(O)C1N(C)C(N)=S | CC1C(O)C1N(C)C(N)=S | true | CC(C)C(C)C1C(C)C1C | C1CC1 | 160.242 | 43.5072 | -0.459 | 2 | 2 | 22 | 49.49 |
C1CNC2=C(OC1)N=NS2 | C1CNc2snnc2OC1 | false | C1CCC2CCCC2CC1 | C1CNc2snnc2OC1 | 157.198 | 38.5107 | 0.7325 | 5 | 1 | 17 | 47.04 |
CC(C)C(C)C1=NN=NS1 | CC(C)C(C)c1nnns1 | false | CC(C)C(C)C1CCCC1 | c1nnns1 | 157.242 | 40.957 | 1.6926 | 4 | 0 | 21 | 38.67 |
NN1CCCCNS1(=O)=O | NN1CCCCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NCCCCN1 | 165.218 | 37.0499 | -1.2097 | 3 | 2 | 21 | 75.43 |
NCC1=CSC(NC=O)=C1 | NCc1csc(NC=O)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.21 | 41.8971 | 0.7751 | 3 | 2 | 18 | 55.12 |
ClC1=CC=CC=C1CC=C | C=CCc1ccccc1Cl | false | CCCC1CCCCC1C | c1ccccc1 | 152.624 | 45.353 | 3.0685 | 0 | 0 | 19 | 0 |
CCC1=C2C=COC2=CS1 | CCc1scc2occc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2o1 | 152.218 | 43.469 | 3.0567 | 2 | 0 | 18 | 13.14 |
O=NC1=CNC(=S)NC=C1 | O=NC1=CNC(=S)NC=C1 | true | CCC1CCCC(C)CC1 | S=C1NC=CC=CN1 | 155.182 | 41.8874 | 0.5856 | 3 | 2 | 15 | 53.49 |
NC(C=C)C1=CSC(=N)N1 | C=CC(N)c1csc(=N)[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 155.226 | 41.6498 | 0.74147 | 3 | 3 | 19 | 65.66 |
O=CN1CC=CNC(=S)N1 | O=CN1CC=CNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=CCNN1 | 157.198 | 40.7794 | -0.6488 | 2 | 2 | 17 | 44.37 |
CN=C1N(C)SC(N)=C1C | CN=c1c(C)c(N)sn1C | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 157.242 | 43.9264 | 0.50772 | 4 | 1 | 21 | 43.31 |
C#CCCN=C1NN=CS1 | C#CCCN=c1[nH]ncs1 | false | CCCCCC1CCCC1 | N=c1[nH]ncs1 | 153.21 | 40.3447 | 0.3952 | 3 | 1 | 17 | 41.04 |
CN1C(CN)=CCS1(=O)=O | CN1C(CN)=CCS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 162.214 | 38.6872 | -0.8958 | 3 | 1 | 20 | 63.4 |
CCN(C)C1=CNC(=O)S1 | CCN(C)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 158.226 | 43.8837 | 0.8925 | 3 | 1 | 20 | 36.1 |
CON=CCC1=CSN=N1 | CON=CCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 157.198 | 39.114 | 0.7128 | 5 | 0 | 17 | 47.37 |
COC(C#C)C1=NSC=N1 | C#CC(OC)c1ncsn1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 154.194 | 38.492 | 0.8588 | 4 | 0 | 16 | 35.01 |
CCC1(CC1)NC(=S)NO | CCC1(NC(=S)NO)CC1 | false | CCC(C)CC1(CC)CC1 | C1CC1 | 160.242 | 42.9119 | 0.7823 | 2 | 3 | 22 | 44.29 |
O=C1CC2=C(C1)SC(=O)N2 | O=C1Cc2[nH]c(=O)sc2C1 | false | CC1CC2CC(C)CC2C1 | O=C1Cc2[nH]c(=O)sc2C1 | 155.178 | 37.3547 | 0.1041 | 3 | 1 | 15 | 49.93 |
NC1=CN=CC2=C1N=CS2 | Nc1cncc2scnc12 | false | CC1CCCC2CCCC12 | c1cc2ncsc2cn1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
O=CC1=C2N=CNC2=CS1 | O=Cc1scc2[nH]cnc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2[nH]1 | 152.178 | 39.3582 | 1.4369 | 3 | 1 | 14 | 45.75 |
OC1=C(C=CC#N)N=CS1 | N#CC=Cc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 152.178 | 38.4258 | 1.38548 | 4 | 1 | 14 | 56.91 |
CC1(CS(=O)(=O)CO)CO1 | CC1(CS(=O)(=O)CO)CO1 | true | CCC(C)(C)CC1(C)CC1 | C1CO1 | 166.198 | 35.2296 | -0.8601 | 4 | 1 | 20 | 66.9 |
CC1OCC(=C)CS1(=O)=O | C=C1COC(C)S(=O)(=O)C1 | false | CC1CCC(C)C(C)(C)C1 | C=C1COCS(=O)(=O)C1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
C#CCC1=CSC(=C1)C#N | C#CCc1csc(C#N)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 147.202 | 41.571 | 1.79548 | 2 | 0 | 15 | 23.79 |
CN1OC2CC2(N)S1(=O)=O | CN1OC2CC2(N)S1(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=S1(=O)NOC2CC21 | 164.186 | 33.0912 | -1.3795 | 4 | 1 | 18 | 72.63 |
CC1=CC2=C(N=CS2)C1=O | CC1=Cc2scnc2C1=O | false | CC1CC2CCCC2C1C | O=C1C=Cc2scnc21 | 151.19 | 40.0955 | 1.7427 | 3 | 0 | 15 | 29.96 |
CCN1C2C(C)C2NC1=S | CCN1C(=S)NC2C(C)C21 | false | CCC1C(C)CC2C(C)C12 | S=C1NC2CC2N1 | 156.254 | 44.8537 | 0.5833 | 1 | 1 | 22 | 15.27 |
C1OC2C1CC1=NSC=C21 | c1snc2c1C1OCC1C2 | false | C1CC2CC3CCC3C2C1 | c1snc2c1C1OCC1C2 | 153.206 | 38.001 | 1.3867 | 3 | 0 | 17 | 22.12 |
OCC1OC1C1=CC=NS1 | OCC1OC1c1ccns1 | false | CCC1CC1C1CCCC1 | c1cc(C2CO2)sn1 | 157.194 | 36.8138 | 0.5753 | 4 | 1 | 17 | 45.65 |
CC(C)CC1CCS1(=O)=O | CC(C)CC1CCS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
C=CC1=CCS(=O)(=O)C1=C | C=CC1=CCS(=O)(=O)C1=C | true | CCC1CCC(C)(C)C1C | C=C1C=CCS1(=O)=O | 156.206 | 41.2068 | 1.0409 | 2 | 0 | 18 | 34.14 |
C=C1CN2SC(=O)N=C2C1 | C=C1Cc2nc(=O)sn2C1 | false | CC1CC2CC(C)CC2C1 | C=C1Cc2nc(=O)sn2C1 | 154.194 | 39.218 | 0.4171 | 4 | 0 | 16 | 34.89 |
CC1NCC1OS(N)(=O)=O | CC1NCC1OS(N)(=O)=O | true | CC1CCC1CC(C)(C)C | C1CNC1 | 166.202 | 35.4449 | -1.4332 | 4 | 2 | 20 | 81.42 |
O=S1(=O)C=C2OCCC2=N1 | O=S1(=O)C=C2OCCC2=N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2OCCC2=N1 | 159.166 | 35.0068 | 0.0325 | 3 | 0 | 15 | 55.73 |
CS(=O)(=O)C=C(N)CCO | CS(=O)(=O)C=C(N)CCO | true | CCCC(C)CC(C)(C)C | 165.214 | 38.817 | -0.7865 | 4 | 2 | 21 | 80.39 | |
CCC1=NC=C(S1)C(C)N | CCc1ncc(C(C)N)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.254 | 44.0944 | 1.7252 | 3 | 1 | 22 | 38.91 |
CN(N)C(=S)NCCC=C | C=CCCNC(=S)N(C)N | false | CCCCCC(C)C(C)C | 159.258 | 47.3651 | 0.2425 | 2 | 2 | 23 | 41.29 | |
CN(C=O)N(C=C)C(N)=S | C=CN(C(N)=S)N(C)C=O | false | CCC(C)C(CC)C(C)C | 159.214 | 42.6484 | -0.3213 | 2 | 1 | 19 | 49.57 | |
CC1=C(NC=N)OC=C1Cl | Cc1c(Cl)coc1NC=N | false | CCCC1CCC(C)C1C | c1ccoc1 | 158.588 | 40.8614 | 2.26039 | 2 | 2 | 17 | 49.02 |
O=S1(=O)OC(C#N)C1C#C | C#CC1C(C#N)OS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 157.15 | 32.0268 | -0.75962 | 4 | 0 | 13 | 67.16 |
CNC1C(=O)CNS1(=O)=O | CNC1C(=O)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=C1CNS(=O)(=O)C1 | 164.186 | 34.7772 | -1.966 | 4 | 2 | 18 | 75.27 |
CC=CCC1CS(=O)(=O)C1 | CC=CCC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
CNC1=NSC(C=C)=C1C | C=Cc1snc(NC)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 154.238 | 46.4887 | 2.13622 | 3 | 1 | 20 | 24.92 |
CCC1=C2SC=NC2=NO1 | CCc1onc2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2nocc2s1 | 154.194 | 39.059 | 1.8467 | 4 | 0 | 16 | 38.92 |
CC12CC1NC(=S)N(O)C2 | CC12CC1NC(=S)N(O)C2 | true | CC1CC2CC2(C)CC1C | S=C1NCC2CC2N1 | 158.226 | 40.7382 | 0.3443 | 2 | 2 | 20 | 35.5 |
CC(C)(NS(N)(=O)=O)C#C | C#CC(C)(C)NS(N)(=O)=O | false | CCC(C)(C)CC(C)(C)C | 162.214 | 39.1549 | -0.8087 | 2 | 2 | 20 | 72.19 | |
CC1NC(C)C2=C1SN=C2 | CC1NC(C)c2sncc21 | false | CC1CC(C)C2CCCC12 | c1nsc2c1CNC2 | 154.238 | 42.0797 | 1.8683 | 3 | 1 | 20 | 24.92 |
NC(=O)CC1CNC(=S)N1 | NC(=O)CC1CNC(=S)N1 | true | CC(C)CC1CCC(C)C1 | S=C1NCCN1 | 159.214 | 41.3358 | -1.2919 | 2 | 3 | 19 | 67.15 |
CCC(O)C1=CC=C(C)S1 | CCC(O)c1ccc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.25 | 44.3068 | 2.49992 | 2 | 1 | 22 | 20.23 |
NC1=NSC=C1CCC#C | C#CCCc1csnc1N | false | CCCCC1CCCC1C | c1cnsc1 | 152.222 | 43.6804 | 1.2911 | 3 | 1 | 18 | 38.91 |
CC=C(C#N)C1=CSN=C1 | CC=C(C#N)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 150.206 | 41.378 | 2.06998 | 3 | 0 | 16 | 36.68 |
CCCS(=O)(=O)N(O)C=N | CCCS(=O)(=O)N(O)C=N | true | CCCC(C)(C)C(C)CC | 166.202 | 36.487 | 0.02447 | 4 | 2 | 20 | 81.46 | |
ClC1=CNC2=C1C(=O)OC2 | O=C1OCc2[nH]cc(Cl)c21 | false | CC1CCC2CCC(C)C12 | O=C1OCc2[nH]ccc21 | 157.556 | 34.9222 | 1.3385 | 2 | 1 | 14 | 42.09 |
CC(C)(CNC(N)=S)C#N | CC(C)(C#N)CNC(N)=S | false | CCC(C)(C)CCC(C)C | 157.242 | 44.1821 | 0.36938 | 2 | 2 | 21 | 61.84 | |
CCS(=O)(=O)CON=CC | CC=NOCS(=O)(=O)CC | false | CCCCCC(C)(C)CC | 165.214 | 39.5788 | 0.4009 | 4 | 0 | 21 | 55.73 | |
COCCC(C)S(C)(=O)=O | COCCC(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.242 | 40.7988 | 0.456 | 3 | 0 | 24 | 43.37 | |
CC=CC1=C(C)SC(=O)S1 | CC=Cc1sc(=O)sc1C | false | CCCC1CC(C)CC1C | O=c1sccs1 | 172.274 | 47.911 | 2.51132 | 3 | 0 | 18 | 17.07 |
NS(=O)(=O)NC(CO)C#C | C#CC(CO)NS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 164.186 | 35.9497 | -2.2264 | 3 | 3 | 18 | 92.42 | |
CC(N)CN(C)S(N)(=O)=O | CC(N)CN(C)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 167.234 | 39.3866 | -1.5311 | 3 | 2 | 23 | 89.42 | |
C1CC(CO1)C1=NC=CS1 | c1csc(C2CCOC2)n1 | false | C1CCC(C2CCCC2)C1 | c1csc(C2CCOC2)n1 | 155.222 | 40.291 | 1.647 | 3 | 0 | 19 | 22.12 |
CC1=C(SC=C1)C(=N)NO | Cc1ccsc1C(=N)NO | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.21 | 40.8069 | 1.36069 | 3 | 3 | 18 | 56.11 |
CN=C(NN=C)S(C)(=O)=O | C=NNC(=NC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.202 | 40.8875 | -0.778 | 4 | 1 | 19 | 70.89 | |
CCC(CC)=CS(N)(=O)=O | CCC(=CS(N)(=O)=O)CC | false | CCC(CC)CC(C)(C)C | 163.242 | 41.7722 | 0.9788 | 2 | 1 | 23 | 60.16 | |
CCC1CN1S(=O)(=O)OC | CCC1CN1S(=O)(=O)OC | true | CCC1CC1C(C)(C)CC | C1CN1 | 165.214 | 36.7138 | -0.0282 | 3 | 0 | 21 | 46.38 |
S1C=NC(=N1)N1C=CC=C1 | c1ccn(-c2ncsn2)c1 | false | C1CCC(C2CCCC2)C1 | c1ccn(-c2ncsn2)c1 | 151.194 | 39.236 | 1.3288 | 4 | 0 | 15 | 30.71 |
CC1=CCON1S(N)(=O)=O | CC1=CCON1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CNOC1 | 164.186 | 34.6552 | -0.6591 | 3 | 1 | 18 | 72.63 |
CC(=CCO)C1=CC=CS1 | CC(=CCO)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 154.234 | 45.0558 | 2.1437 | 2 | 1 | 20 | 20.23 |
NC(=O)C1CC2=CSC=C12 | NC(=O)C1Cc2cscc21 | false | CC(C)C1CC2CCCC21 | c1scc2c1CC2 | 153.206 | 39.9584 | 0.8731 | 2 | 1 | 17 | 43.09 |
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