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(C)C1=C(O)NC(=N)S1 | CC(C)c1sc(=N)[nH]c1O | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 158.226 | 40.2782 | 1.38467 | 3 | 3 | 20 | 59.87 |
OC12C3CC(CC13)S2(=O)=O | O=S1(=O)C2CC3C(C2)C31O | false | CC1(C)C2CC3C(C2)C31C | O=S1(=O)C2CC3C(C2)C31 | 160.194 | 33.8716 | -0.4882 | 3 | 1 | 18 | 54.37 |
CC1C2CC2CCS1(=O)=O | CC1C2CC2CCS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)CCC2CC2C1 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
CC(O)(C#N)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)(O)C#N | false | CCC(C)(C)C(C)(C)CC | 159.166 | 33.9896 | -0.77602 | 4 | 1 | 15 | 78.16 | |
CCC(N)CC1=NSC=N1 | CCC(N)Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 157.242 | 41.8794 | 0.8179 | 4 | 1 | 21 | 51.8 |
O=S1(=O)CC2NN=CC2N1 | O=S1(=O)CC2NN=CC2N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2NN=CC2N1 | 161.186 | 36.1262 | -1.7544 | 4 | 2 | 17 | 70.56 |
CC1CC1C1=C(O)C=CS1 | CC1CC1c1sccc1O | false | CC1CCCC1C1CC1C | c1csc(C2CC2)c1 | 154.234 | 42.5058 | 2.5771 | 2 | 1 | 20 | 20.23 |
CC1=CC2=NOC(=N)N2S1 | Cc1cc2noc(=N)n2s1 | false | CC1CC2CCC(C)C2C1 | N=c1onc2ccsn12 | 155.182 | 35.9267 | 0.77669 | 5 | 1 | 15 | 54.29 |
CCN1CC(=O)NS1(=O)=O | CCN1CC(=O)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=C1CNS(=O)(=O)N1 | 164.186 | 34.3095 | -1.3171 | 3 | 1 | 18 | 66.48 |
CC(C)(NC(N)=S)C1CC1 | CC(C)(NC(N)=S)C1CC1 | true | CC(C)CC(C)(C)C1CC1 | C1CC1 | 158.27 | 46.7241 | 1.0082 | 1 | 2 | 24 | 38.05 |
C#CC1CC2=C(O1)C=CS2 | C#CC1Cc2sccc2O1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCO2 | 150.202 | 41.272 | 1.6848 | 2 | 0 | 16 | 9.23 |
NC1=C(O)C2=C(NC=C2)S1 | Nc1sc2[nH]ccc2c1O | false | CC1CC2CCCC2C1C | c1cc2ccsc2[nH]1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
CC(O)C1=C(Cl)C(C)=NS1 | Cc1nsc(C(C)O)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 177.656 | 42.4948 | 2.15822 | 3 | 1 | 18 | 33.12 |
OC1C(CCS1(=O)=O)C#N | N#CC1CCS(=O)(=O)C1O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCCC1 | 161.182 | 33.5136 | -0.73692 | 4 | 1 | 17 | 78.16 |
CC#CCC(O)S(C)(=O)=O | CC#CCC(O)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 162.21 | 38.9176 | -0.2372 | 3 | 1 | 20 | 54.37 | |
NC(CCO)C1=NSC=C1 | NC(CCO)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 158.226 | 40.7452 | 0.5253 | 4 | 2 | 20 | 59.14 |
CNN=CN1CS(=O)(=O)C1 | CNN=CN1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CNC1 | 163.202 | 38.0445 | -1.2055 | 4 | 1 | 19 | 61.77 |
CC1=C(O)SN=C1CCN | Cc1c(CCN)nsc1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 158.226 | 41.2742 | 0.65832 | 4 | 2 | 20 | 59.14 |
CC(C)(N)C(=C)NC(N)=S | C=C(NC(N)=S)C(C)(C)N | false | CC(C)CC(C)C(C)(C)C | 159.258 | 47.3275 | 0.0706 | 2 | 3 | 23 | 64.07 | |
CS(=O)(=O)N1CC=CC1=C | C=C1C=CCN1S(C)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1C=CCN1 | 159.21 | 39.8298 | 0.3315 | 2 | 0 | 19 | 37.38 |
NC(C1CO1)C1=NC=CS1 | NC(c1nccs1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1csc(CC2CO2)n1 | 156.21 | 38.7824 | 0.5417 | 4 | 1 | 18 | 51.44 |
C=CN1SC=C(C=O)C1=N | C=Cn1scc(C=O)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 154.194 | 39.9382 | 0.94207 | 4 | 1 | 16 | 45.85 |
CNC1=CC2=C(S1)C=NO2 | CNc1cc2oncc2s1 | false | CCC1CC2CCCC2C1 | c1cc2oncc2s1 | 154.194 | 41.4327 | 1.931 | 4 | 1 | 16 | 38.06 |
CN(C)CS(=O)(=O)C(N)=O | CN(C)CS(=O)(=O)C(N)=O | true | CC(C)CC(C)(C)C(C)C | 166.202 | 37.0572 | -1.001 | 4 | 1 | 20 | 80.47 | |
COCCS(=O)(=O)C1CO1 | COCCS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 166.198 | 35.4028 | -0.5961 | 4 | 0 | 20 | 55.9 |
CC12NS(=O)(=O)NC1C2N | CC12NS(=O)(=O)NC1C2N | true | CC1C2CC(C)(C)CC12C | O=S1(=O)NC2CC2N1 | 163.202 | 35.3596 | -2.1078 | 3 | 3 | 19 | 84.22 |
CN1SC(CC#C)=NC1=N | C#CCc1nc(=N)n(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ncs[nH]1 | 153.21 | 39.4767 | 0.13677 | 4 | 1 | 17 | 41.67 |
S=C1NCC2(CN12)C1CN1 | S=C1NCC2(C3CN3)CN12 | false | CC1CCC2(C3CC3)CC12 | S=C1NCC2(C3CN3)CN12 | 155.226 | 41.8284 | -1.0993 | 2 | 2 | 19 | 36.98 |
NC1=NC2=C(CC3OC23)S1 | Nc1nc2c(s1)CC1OC21 | false | CC1CC2CC3CC3C2C1 | c1nc2c(s1)CC1OC21 | 154.194 | 37.8444 | 0.7213 | 4 | 1 | 16 | 51.44 |
CC1=CC2=NC(C)=CN2S1 | Cc1cn2sc(C)cc2n1 | false | CC1CC2CC(C)CC2C1 | c1cn2sccc2n1 | 152.222 | 42.543 | 2.01264 | 3 | 0 | 18 | 17.3 |
CC1=C(OC(O)=C1Cl)C=C | C=Cc1oc(O)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 158.584 | 40.2108 | 2.59002 | 2 | 1 | 17 | 33.37 |
N#CC#CCC1=NN=CS1 | N#CC#CCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 149.178 | 37.002 | 0.60758 | 4 | 0 | 13 | 49.57 |
C#CC1=NSC2=C1OC=N2 | C#Cc1nsc2ncoc12 | false | CCC1CCC2CCCC12 | c1nc2sncc2o1 | 150.162 | 37.616 | 1.2656 | 4 | 0 | 12 | 38.92 |
NC1=CC=C(S1)C(=O)CO | Nc1ccc(C(=O)CO)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.194 | 40.1477 | 0.5053 | 4 | 2 | 17 | 63.32 |
CC(=NN)C1=COC=C1Cl | CC(=NN)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 158.588 | 40.1164 | 1.6157 | 3 | 1 | 17 | 51.52 |
CC(C)CS(=O)(=O)C=CN | CC(C)CS(=O)(=O)C=CN | true | CCCC(C)(C)CC(C)C | 163.242 | 41.9522 | 0.4871 | 3 | 1 | 23 | 60.16 | |
CN1CC1C1=COC(=O)S1 | CN1CC1c1coc(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1occ(C2CN2)s1 | 157.194 | 38.226 | 0.6878 | 4 | 0 | 17 | 33.22 |
CN1SC(C=C)=C(N)C1=N | C=Cc1sn(C)c(=N)c1N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 155.226 | 43.6481 | 0.79127 | 4 | 2 | 19 | 54.8 |
CC1NC(C1O)S(N)(=O)=O | CC1NC(S(N)(=O)=O)C1O | false | CC1CC(C(C)(C)C)C1C | C1CNC1 | 166.202 | 35.4997 | -2.0464 | 4 | 3 | 20 | 92.42 |
CN(C(C)=O)C1=CSN=N1 | CC(=O)N(C)c1csnn1 | false | CC(C)C(C)C1CCCC1 | c1csnn1 | 157.198 | 38.993 | 0.5208 | 4 | 0 | 17 | 46.09 |
CN1OCC(C)(C)S1(=O)=O | CN1OCC(C)(C)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCON1 | 165.214 | 36.7138 | -0.0282 | 3 | 0 | 21 | 46.61 |
CC1=COC2=CSC=C2O1 | CC1=COc2cscc2O1 | false | CC1CCC2CCCC2C1 | C1=COc2cscc2O1 | 154.19 | 39.332 | 2.3806 | 3 | 0 | 16 | 18.46 |
O=C1CCCCNS1(=O)=O | O=C1CCCCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1CCCCNS1(=O)=O | 163.198 | 35.7805 | -0.3837 | 3 | 1 | 19 | 63.24 |
CCS(=O)(=O)NC(C)=CC | CC=C(C)NS(=O)(=O)CC | false | CCC(C)CC(C)(C)CC | 163.242 | 42.0275 | 0.8494 | 2 | 1 | 23 | 46.17 | |
CC1=C(CC(N)=N)C=CS1 | Cc1sccc1CC(=N)N | false | CC(C)CC1CCCC1C | c1ccsc1 | 154.238 | 44.6741 | 1.53499 | 2 | 2 | 20 | 49.87 |
CC(NNS(C)(=O)=O)C#N | CC(C#N)NNS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 163.202 | 36.1902 | -1.04772 | 4 | 2 | 19 | 81.99 | |
CC1=CC2=C(S1)C(Cl)=CO2 | Cc1cc2occ(Cl)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2o1 | 172.636 | 43.838 | 3.45612 | 2 | 0 | 15 | 13.14 |
NC(=S)N1CC(CN1)C#C | C#CC1CNN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C1CNNC1 | 155.226 | 43.8171 | -0.7004 | 2 | 2 | 19 | 41.29 |
ON=CC=CC1=CSN=N1 | ON=CC=Cc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 155.182 | 39.2215 | 1.0113 | 5 | 1 | 15 | 58.37 |
CCC1=CSC2=C1CC=C2 | CCc1csc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2sccc2C1 | 150.246 | 46.435 | 2.8798 | 1 | 0 | 20 | 0 |
O=CC1OC1C1=CC=NS1 | O=CC1OC1c1ccns1 | false | CCC1CC1C1CCCC1 | c1cc(C2CO2)sn1 | 155.178 | 35.792 | 0.7819 | 4 | 0 | 15 | 42.49 |
NC(=O)NC(=S)NC1CC1 | NC(=O)NC(=S)NC1CC1 | true | CC(C)CC(C)CC1CC1 | C1CC1 | 159.214 | 41.4748 | -0.3084 | 2 | 3 | 19 | 67.15 |
COS(=O)(=O)C1NCC=C1 | COS(=O)(=O)C1C=CCN1 | false | CCC(C)(C)C1CCCC1 | C1=CCNC1 | 163.198 | 36.8595 | -0.5519 | 4 | 1 | 19 | 55.4 |
CC1=NCC(=O)N1C(N)=S | CC1=NCC(=O)N1C(N)=S | true | CC(C)C1C(C)CCC1C | O=C1CN=CN1 | 157.198 | 41.6074 | -0.5094 | 3 | 1 | 17 | 58.69 |
CCON=CS(=O)(=O)C=C | C=CS(=O)(=O)C=NOCC | false | CCCCCC(C)(C)CC | 163.198 | 39.2348 | 0.5245 | 4 | 0 | 19 | 55.73 | |
CC(N)CC(C)S(N)(=O)=O | CC(N)CC(C)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 166.246 | 40.8356 | -0.5993 | 3 | 2 | 24 | 86.18 | |
COCC1=C(OC)SC=C1 | COCc1ccsc1OC | false | CCCC1CCCC1CC | c1ccsc1 | 158.222 | 41.584 | 1.9031 | 3 | 0 | 20 | 18.46 |
O=CC1(CS(=O)(=O)C1)C=O | O=CC1(C=O)CS(=O)(=O)C1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCC1 | 162.166 | 33.2148 | -1.201 | 4 | 0 | 16 | 68.28 |
CC1=C(N)C(OC=C)=CS1 | C=COc1csc(C)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 155.222 | 44.2934 | 2.16102 | 3 | 1 | 19 | 35.25 |
CC1=CSC2=C1C=C(N)N2 | Cc1csc2[nH]c(N)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2[nH]1 | 152.222 | 45.3251 | 2.12002 | 2 | 2 | 18 | 41.81 |
COS(=O)(=O)C1(C)CN1C | COS(=O)(=O)C1(C)CN1C | true | CCC(C)(C)C1(C)CC1C | C1CN1 | 165.214 | 36.9638 | -0.3758 | 4 | 0 | 21 | 46.38 |
CC=CC1NC(=S)NC1C | CC=CC1NC(=S)NC1C | true | CCCC1CC(C)CC1C | S=C1NCCN1 | 156.254 | 46.9334 | 0.7973 | 1 | 2 | 22 | 24.06 |
CN(O)C(=S)NC(=C)C=C | C=CC(=C)NC(=S)N(C)O | false | CCC(C)CC(C)C(C)C | 158.226 | 44.6202 | 0.8816 | 2 | 2 | 20 | 35.5 | |
NC1=C2C=CC=CC2=CS1 | Nc1scc2ccccc12 | false | CC1CCC2CCCCC12 | c1ccc2cscc2c1 | 149.218 | 46.2374 | 2.4835 | 2 | 1 | 17 | 26.02 |
CC(C=O)C1=CC=C(N)S1 | CC(C=O)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.222 | 43.2104 | 1.6327 | 3 | 1 | 19 | 43.09 |
CC1NS(=O)(=O)N(N)C1=C | C=C1C(C)NS(=O)(=O)N1N | false | CC1CC(C)(C)C(C)C1C | C=C1CNS(=O)(=O)N1 | 163.202 | 36.6839 | -1.0877 | 3 | 2 | 19 | 75.43 |
O=S1(=O)OCCC(=C1)C#N | N#CC1=CS(=O)(=O)OCC1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCO1 | 159.166 | 33.1848 | 0.14398 | 4 | 0 | 15 | 67.16 |
CC1OC(=C)N(C)S1(=O)=O | C=C1OC(C)S(=O)(=O)N1C | false | CC1CC(C)C(C)(C)C1C | C=C1NS(=O)(=O)CO1 | 163.198 | 36.3698 | 0.0954 | 3 | 0 | 19 | 46.61 |
OC1C2CC=CC1S2(=O)=O | O=S1(=O)C2C=CCC1C2O | false | CC1C2CCCC1C2(C)C | O=S1(=O)C2C=CCC1C2 | 160.194 | 36.2596 | -0.5272 | 3 | 1 | 18 | 54.37 |
C=C1NS(=O)(=O)CN1C=O | C=C1NS(=O)(=O)CN1C=O | true | CCC1CC(C)(C)CC1C | C=C1NCS(=O)(=O)N1 | 162.17 | 33.9655 | -1.1935 | 3 | 1 | 16 | 66.48 |
ON1CC2=C(C=NS2)C1=N | N=C1c2cnsc2CN1O | false | CC1CC2CCCC2C1C | N=C1NCc2sncc21 | 155.182 | 36.2722 | 0.67327 | 4 | 2 | 15 | 60.21 |
OC1(CNS(=O)(=O)C1)C=C | C=CC1(O)CNS(=O)(=O)C1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCN1 | 163.198 | 36.9363 | -1.1635 | 3 | 2 | 19 | 66.4 |
NCC=CC1=CC(Cl)=CN1 | NCC=Cc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 156.616 | 43.8911 | 1.64 | 1 | 2 | 19 | 41.81 |
NC1CC(N)(C1)S(N)(=O)=O | NC1CC(N)(S(N)(=O)=O)C1 | false | CC1CC(C)(C(C)(C)C)C1 | C1CCC1 | 165.218 | 37.235 | -1.949 | 4 | 3 | 21 | 112.2 |
NS(=O)(=O)CC1NC1C=C | C=CC1NC1CS(N)(=O)=O | false | CCC1CC1CC(C)(C)C | C1CN1 | 162.214 | 38.8829 | -1.1987 | 3 | 2 | 20 | 82.1 |
CS(=O)(=O)CCCN=CN | CS(=O)(=O)CCCN=CN | true | CCCCCCC(C)(C)C | 164.23 | 41.8742 | -0.5919 | 3 | 1 | 22 | 72.52 | |
CNC(C)C1=CC=C(N)S1 | CNC(C)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.254 | 46.2061 | 1.6107 | 3 | 2 | 22 | 38.05 |
CC12CCC(CO1)S2(=O)=O | CC12CCC(CO1)S2(=O)=O | true | CC12CCC(CC1)C2(C)C | O=S1(=O)C2CCC1OC2 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 43.37 |
CCN=CNC1=NSC=C1 | CCN=CNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.226 | 44.7697 | 1.6032 | 3 | 1 | 19 | 37.28 |
C=CC(=O)NC1=CSN=N1 | C=CC(=O)Nc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 155.182 | 38.7357 | 0.6626 | 4 | 1 | 15 | 54.88 |
O=S(=O)(OCC#N)C1CC1 | N#CCOS(=O)(=O)C1CC1 | false | CCCCC(C)(C)C1CC1 | C1CC1 | 161.182 | 33.5068 | 0.01878 | 4 | 0 | 17 | 67.16 |
COC1CNS(=O)(=O)C1=C | C=C1C(OC)CNS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1CCNS1(=O)=O | 163.198 | 36.8595 | -0.5519 | 3 | 1 | 19 | 55.4 |
CCN(C(C)=N)C(=S)NC | CCN(C(C)=N)C(=S)NC | true | CCC(C)C(CC)C(C)C | 159.258 | 47.4384 | 0.80977 | 2 | 2 | 23 | 39.12 | |
CN(C)C1=C(O)SC(O)=C1 | CN(C)c1cc(O)sc1O | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 159.21 | 41.9756 | 1.2253 | 4 | 2 | 19 | 43.7 |
C=CCC1=NSN=C1C#C | C#Cc1nsnc1CC=C | false | CCCC1CCCC1CC | c1cnsn1 | 150.206 | 41.745 | 1.2479 | 3 | 0 | 16 | 25.78 |
CC1C2C=CNS(=O)(=O)C12 | CC1C2C=CNS(=O)(=O)C12 | true | CC1C2CCCC(C)(C)C12 | O=S1(=O)NC=CC2CC21 | 159.21 | 37.6375 | 0.0676 | 2 | 1 | 19 | 46.17 |
CC1=CN(C=C1Cl)C(N)=N | Cc1cn(C(=N)N)cc1Cl | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 157.604 | 41.4911 | 1.19149 | 2 | 2 | 18 | 54.8 |
O=C1NSC(=C1)C1COC1 | O=c1cc(C2COC2)s[nH]1 | false | CC1CCC(C2CCC2)C1 | O=c1cc(C2COC2)s[nH]1 | 157.194 | 38.4997 | 0.5502 | 3 | 1 | 17 | 42.09 |
CC1=C(Cl)C=C(N)C(=O)O1 | Cc1oc(=O)c(N)cc1Cl | false | CC1CC(C)C(C)CC1C | O=c1cccco1 | 159.572 | 39.1374 | 1.18382 | 3 | 1 | 16 | 56.23 |
CC1NC(=S)NC11CNC1 | CC1NC(=S)NC12CNC2 | false | CC1CC(C)C2(CCC2)C1 | S=C1NCC2(CNC2)N1 | 157.242 | 43.9321 | -0.8054 | 2 | 3 | 21 | 36.09 |
ON=C(C=C)S(=O)(=O)C=C | C=CC(=NO)S(=O)(=O)C=C | false | CCC(CC)C(C)(C)CC | 161.182 | 38.5353 | 0.5184 | 4 | 1 | 17 | 66.73 | |
CS(=O)(=O)C(CC=C)=NO | C=CCC(=NO)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.198 | 38.8793 | 0.3948 | 4 | 1 | 19 | 66.73 | |
CC1=C(SC(=O)N1)C1CC1 | Cc1[nH]c(=O)sc1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | O=c1[nH]cc(C2CC2)s1 | 155.222 | 41.6517 | 1.62222 | 2 | 1 | 19 | 32.86 |
COS(=O)(=O)C(=C)CCN | C=C(CCN)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 165.214 | 38.7402 | -0.1749 | 4 | 1 | 21 | 69.39 | |
CN(C1CNC1)S(N)(=O)=O | CN(C1CNC1)S(N)(=O)=O | true | CC(C1CCC1)C(C)(C)C | C1CNC1 | 165.218 | 37.5279 | -1.9065 | 3 | 2 | 21 | 75.43 |
ONS(=O)(=O)NCCC#C | C#CCCNS(=O)(=O)NO | false | CCCCCC(C)(C)CC | 164.186 | 35.2947 | -1.1771 | 3 | 3 | 18 | 78.43 | |
[O-][N+](=O)C1=CSC=C1C#C | C#Cc1cscc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1ccsc1 | 153.162 | 38.9084 | 1.6376 | 3 | 0 | 13 | 43.14 |
NN1C=CC(Cl)=C1OC=C | C=COc1c(Cl)ccn1N | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 158.588 | 40.4174 | 1.3776 | 3 | 1 | 17 | 40.18 |
O=S1(=O)NC2CC3CN3C12 | O=S1(=O)NC2CC3CN3C21 | false | CC1(C)CC2CC3CC3C21 | O=S1(=O)NC2CC3CN3C21 | 160.198 | 34.7425 | -1.298 | 3 | 1 | 18 | 49.18 |
NC1=C2NC(C#C)C2=CS1 | C#CC1Nc2c1csc2N | false | CCC1CC2C(C)CCC12 | c1scc2c1CN2 | 150.206 | 43.9281 | 1.4301 | 3 | 2 | 16 | 38.05 |
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