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(N)C1=C(O)SC(O)=C1 | CC(N)c1cc(O)sc1O | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 159.21 | 40.251 | 1.179 | 4 | 3 | 19 | 66.48 |
CC1=NC2=CSC=C2N1N | Cc1nc2cscc2n1N | false | CC1CC2CCCC2C1C | c1nc2cscc2[nH]1 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
CNC1=C(SC=C1N)C#N | CNc1c(N)csc1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.21 | 42.9931 | 1.24368 | 4 | 2 | 17 | 61.84 |
NC1=C(Cl)C(CC=C)=CS1 | C=CCc1csc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 173.668 | 47.6424 | 2.7122 | 2 | 1 | 18 | 26.02 |
CN=C1NC(CO)=C(N)S1 | CN=c1[nH]c(CO)c(N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 159.214 | 40.4919 | -0.3188 | 4 | 3 | 19 | 74.4 |
C=CN1C(=N)N=CS1(=O)=O | C=CN1C(=N)N=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1N=CS(=O)(=O)N1 | 159.17 | 37.1745 | -0.26163 | 3 | 1 | 15 | 73.59 |
COC1=C2C(O)CC2=CS1 | COc1scc2c1C(O)C2 | false | CCC1CCC2CC(C)C12 | c1scc2c1CC2 | 156.206 | 39.5348 | 1.3462 | 3 | 1 | 18 | 29.46 |
NCC1=C(SC=C1)C=NO | NCc1ccsc1C=NO | false | CCCC1CCCC1CC | c1ccsc1 | 156.21 | 41.5909 | 1.0149 | 4 | 2 | 18 | 58.61 |
CC1C=CCNC(=S)N1O | CC1C=CCNC(=S)N1O | true | CC1CCCCC(C)C1C | S=C1NCC=CCN1 | 158.226 | 42.8282 | 0.5104 | 2 | 2 | 20 | 35.5 |
CC(N)C1=C(N)OC=C1Cl | CC(N)c1c(Cl)coc1N | false | CC(C)C1C(C)CCC1C | c1ccoc1 | 160.604 | 40.7328 | 1.5349 | 3 | 2 | 19 | 65.18 |
CC12NC1CC(O)S2(=O)=O | CC12NC1CC(O)S2(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=S1(=O)CCC2NC21 | 163.198 | 34.8723 | -1.1887 | 4 | 2 | 19 | 76.31 |
CC1OC2CC1OS2(=O)=O | CC1OC2CC1OS2(=O)=O | true | CC1CC2CC1CC2(C)C | O=S1(=O)OC2COC1C2 | 164.182 | 32.7448 | -0.1501 | 4 | 0 | 18 | 52.6 |
CN1C=NC(=N)CS1(=O)=O | CN1C=NC(=N)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | N=C1CS(=O)(=O)NC=N1 | 161.186 | 37.7685 | -0.73283 | 3 | 1 | 17 | 73.59 |
C=CN1C(=O)SC=C1C=O | C=Cn1c(C=O)csc1=O | false | CCC1CCC(C)C1CC | O=c1[nH]ccs1 | 155.178 | 40.3535 | 0.8228 | 4 | 0 | 15 | 39.07 |
C=CC1=COCS(=O)(=O)N1 | C=CC1=COCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)COC=CN1 | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
OCC1=CN=C2C=NSN12 | OCc1cnc2cnsn12 | false | CCC1CCC2CCCC12 | c1cn2sncc2n1 | 155.182 | 36.7868 | 0.2831 | 5 | 1 | 15 | 50.42 |
CC1=C(SN=C1)C(=O)C=O | Cc1cnsc1C(=O)C=O | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.178 | 37.2455 | 0.83312 | 4 | 0 | 15 | 47.03 |
CC=C1CS(=O)(=O)C(=O)O1 | CC=C1CS(=O)(=O)C(=O)O1 | true | CCC1CC(C)C(C)(C)C1 | C=C1CS(=O)(=O)C(=O)O1 | 162.166 | 34.0248 | 0.4552 | 4 | 0 | 16 | 60.44 |
O=CC(C=O)C1=CSC=C1 | O=CC(C=O)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 154.19 | 39.188 | 1.2295 | 3 | 0 | 16 | 34.14 |
CCC1=C(N)C(Cl)=C(O)S1 | CCc1sc(O)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 177.656 | 44.7842 | 2.2517 | 3 | 2 | 18 | 46.25 |
NCC#CCC1=NSN=C1 | NCC#CCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 153.21 | 40.4434 | 0.0427 | 4 | 1 | 17 | 51.8 |
CC1CNC(=S)N(C)C1=N | CC1CNC(=S)N(C)C1=N | true | CC1CCC(C)C(C)C1C | N=C1CCNC(=S)N1 | 157.242 | 45.2544 | 0.41967 | 2 | 2 | 21 | 39.12 |
CC(N)C1=CS(=O)(=O)N=C1 | CC(N)C1=CS(=O)(=O)N=C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 160.198 | 39.1442 | -0.3683 | 3 | 1 | 18 | 72.52 |
CCCC(=O)C1=NSC=N1 | CCCC(=O)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 156.21 | 39.1475 | 1.5209 | 4 | 0 | 18 | 42.85 |
C=C(CS(=O)(=O)C=O)C=O | C=C(C=O)CS(=O)(=O)C=O | false | CCC(C)CC(C)(C)CC | 162.166 | 35.7413 | -0.6535 | 4 | 0 | 16 | 68.28 | |
CCC(C)CNC(=S)NC | CCC(C)CNC(=S)NC | true | CCC(C)CCC(C)CC | 160.286 | 49.1154 | 1.1264 | 1 | 2 | 26 | 24.06 | |
CC1C2CC(=C)NC(=S)N12 | C=C1CC2C(C)N2C(=S)N1 | false | CC1CC(C)C2C(C)C2C1 | C=C1CC2CN2C(=S)N1 | 154.238 | 44.5797 | 0.851 | 1 | 1 | 20 | 15.04 |
CC(=C)C1CNS(=O)(=O)N1 | C=C(C)C1CNS(=O)(=O)N1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)NCCN1 | 162.214 | 38.6602 | -0.6313 | 2 | 2 | 20 | 58.2 |
N=C1SNC2=C1CC=CC2 | N=c1s[nH]c2c1CC=CC2 | false | CC1CCC2CCCCC12 | N=c1s[nH]c2c1CC=CC2 | 152.222 | 41.0724 | 1.21047 | 2 | 2 | 18 | 39.64 |
CNS(=O)(=O)C(C)(N)CN | CNS(=O)(=O)C(C)(N)CN | true | CCC(C)(C)C(C)(C)CC | 167.234 | 39.6263 | -1.8308 | 4 | 3 | 23 | 98.21 | |
NC1=CSC(N)=C1CC#C | C#CCc1c(N)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 152.222 | 45.6808 | 1.0882 | 3 | 2 | 18 | 52.04 |
CCC1=C(C)SC(C=C)=C1 | C=Cc1cc(CC)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 152.262 | 48.525 | 3.26192 | 1 | 0 | 22 | 0 |
CCC1=CC(CNC)=NS1 | CCc1cc(CNC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 156.254 | 44.2557 | 1.4249 | 3 | 1 | 22 | 24.92 |
CC(N)C1=CSC(C)=C1N | Cc1scc(C(C)N)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 156.254 | 46.0708 | 1.65842 | 3 | 2 | 22 | 52.04 |
CN1SC=C(C(C)=O)C1=N | CC(=O)c1csn(C)c1=N | false | CC(C)C1CCC(C)C1C | N=c1ccs[nH]1 | 156.21 | 39.1492 | 0.76867 | 4 | 1 | 18 | 45.85 |
CNC(=N)C1=C(Cl)C=NO1 | CNC(=N)c1oncc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 159.576 | 37.4014 | 0.87277 | 3 | 2 | 16 | 61.91 |
CN1CC2=CSN(O)C2=N1 | CN1CC2=CSN(O)C2=N1 | true | CC1CC2CCC(C)C2C1 | C1=C2CNN=C2NS1 | 157.198 | 39.3645 | 0.4822 | 5 | 1 | 17 | 39.07 |
CN(C)C(C#C)S(O)(=O)=O | C#CC(N(C)C)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 163.198 | 37.8566 | -0.6049 | 3 | 1 | 19 | 57.61 | |
CCNC1=CN=CC=C1Cl | CCNc1cnccc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 156.616 | 43.4107 | 2.1668 | 2 | 1 | 19 | 24.92 |
C=CC1COC2=C1C=NS2 | C=CC1COc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CCO2 | 153.206 | 40.547 | 1.8051 | 3 | 0 | 17 | 22.12 |
CCCCS(=O)(=O)N(C)O | CCCCS(=O)(=O)N(C)O | true | CCCCC(C)(C)C(C)C | 167.23 | 38.2443 | 0.4373 | 3 | 1 | 23 | 57.61 | |
CCC1=C2CCN2C(=O)S1 | CCc1sc(=O)n2c1CC2 | false | CCC1CC(C)C2CCC12 | O=c1scc2n1CC2 | 155.222 | 41.661 | 1.0283 | 3 | 0 | 19 | 22 |
CCC1=C(O)C=CC=C1Cl | CCc1c(O)cccc1Cl | false | CCC1C(C)CCCC1C | c1ccccc1 | 156.612 | 42.4948 | 2.608 | 1 | 1 | 19 | 20.23 |
C=C(CC1=CC=CS1)C#C | C#CC(=C)Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 148.23 | 45.996 | 2.48 | 1 | 0 | 18 | 0 |
CC1CCCC1S(O)(=O)=O | CC1CCCC1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C1CCCC1 | 164.226 | 38.3516 | 1.0628 | 2 | 1 | 22 | 54.37 |
CN1CC(O)C(=N)NC1=S | CN1CC(O)C(=N)NC1=S | true | CC1CC(C)C(C)CC1C | N=C1CCNC(=S)N1 | 159.214 | 42.0972 | -0.85553 | 3 | 3 | 19 | 59.35 |
O=S1(=O)OC2CC2C11CC1 | O=S1(=O)OC2CC2C12CC2 | false | CC1(C)CC2CC2C12CC2 | O=S1(=O)OC2CC2C12CC2 | 160.194 | 33.8648 | 0.2675 | 3 | 0 | 18 | 43.37 |
CC1C2C1C1CC2S1(=O)=O | CC1C2C1C1CC2S1(=O)=O | true | CC1C2C1C1CC2C1(C)C | O=S1(=O)C2CC1C1CC12 | 158.222 | 37.2568 | 0.4378 | 2 | 0 | 20 | 34.14 |
COC=COCS(C)(=O)=O | COC=COCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 166.198 | 36.9448 | 0.1227 | 4 | 0 | 20 | 52.6 | |
CC1C2CN2C(=S)NC1=O | CC1C(=O)NC(=S)N2CC12 | false | CC1CC(C)C2CC2C1C | O=C1CC2CN2C(=S)N1 | 156.21 | 40.3987 | -0.2786 | 2 | 1 | 18 | 32.11 |
CC(C1CC1)S(=O)(=O)NN | CC(C1CC1)S(=O)(=O)NN | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 164.23 | 38.4289 | -0.422 | 3 | 2 | 22 | 72.19 |
COCCN=C1NC=CS1 | COCCN=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 158.226 | 40.9757 | 0.6233 | 3 | 1 | 20 | 37.38 |
CNS(=O)(=O)C(C)OC=C | C=COC(C)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 165.214 | 38.7235 | 0.0417 | 3 | 1 | 21 | 55.4 | |
CNC(=S)N1CC(C)C1C | CNC(=S)N1CC(C)C1C | true | CCC(C)C1CC(C)C1C | C1CNC1 | 158.27 | 46.9897 | 0.8309 | 1 | 1 | 24 | 15.27 |
CC1=NC2=C(S1)C(O)=CO2 | Cc1nc2occ(O)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2scnc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
CC(=NO)S(=O)(=O)C1CN1 | CC(=NO)S(=O)(=O)C1CN1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 164.186 | 35.606 | -0.8619 | 5 | 2 | 18 | 88.67 |
NCCC1=C(C=C)N=CS1 | C=Cc1ncsc1CCN | false | CCCC1CCCC1CC | c1cscn1 | 154.238 | 44.9634 | 1.2873 | 3 | 1 | 20 | 38.91 |
CC1(NC1C#N)S(N)(=O)=O | CC1(S(N)(=O)=O)NC1C#N | false | CCC1CC1(C)C(C)(C)C | C1CN1 | 161.186 | 34.0489 | -1.51352 | 4 | 2 | 17 | 105.89 |
N=C1SNC2=C1N(C2)C=O | N=c1s[nH]c2c1N(C=O)C2 | false | CCC1CC2CCC(C)C12 | N=c1s[nH]c2c1NC2 | 155.182 | 36.7714 | 0.03207 | 3 | 2 | 15 | 59.95 |
CC(C)(N)C(O)S(N)(=O)=O | CC(C)(N)C(O)S(N)(=O)=O | true | CC(C(C)(C)C)C(C)(C)C | 168.218 | 37.3804 | -1.6694 | 4 | 3 | 22 | 106.41 | |
CC1CC(C)N1S(N)(=O)=O | CC1CC(C)N1S(N)(=O)=O | true | CC1CC(C)C1C(C)(C)C | C1CNC1 | 164.23 | 38.4872 | -0.3274 | 2 | 1 | 22 | 63.4 |
CC=CS(=O)(=O)C(O)C=O | CC=CS(=O)(=O)C(O)C=O | true | CCCC(C)(C)C(C)CC | 164.182 | 35.8046 | -0.5479 | 4 | 1 | 18 | 71.44 | |
N=CNCCC1=CC=NS1 | N=CNCCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.226 | 42.6044 | 0.88227 | 3 | 2 | 19 | 48.77 |
CN(C)S(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)N(C)C | false | CCC(C)C(C)(C)C(C)C | 159.21 | 40.5798 | 0.0247 | 2 | 0 | 19 | 37.38 | |
OC1=C2C3CC3OC2=CS1 | Oc1scc2c1C1CC1O2 | false | CC1CCC2CC3CC3C12 | c1scc2c1OC1CC21 | 154.19 | 37.7578 | 1.702 | 3 | 1 | 16 | 29.46 |
CC(C)(C)COS(N)(=O)=O | CC(C)(C)COS(N)(=O)=O | true | CC(C)(C)CCC(C)(C)C | 167.23 | 38.5142 | 0.2526 | 3 | 1 | 23 | 69.39 | |
NCC#CC1=NSC=C1O | NCC#Cc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 154.194 | 39.7112 | 0.1589 | 4 | 2 | 16 | 59.14 |
NCCC(O)C1=CC=NS1 | NCCC(O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 158.226 | 40.7452 | 0.5253 | 4 | 2 | 20 | 59.14 |
CC=C(C(C)O)S(N)(=O)=O | CC=C(C(C)O)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 165.214 | 38.545 | -0.4405 | 3 | 2 | 21 | 80.39 | |
CCN(CC=C)C(=S)NN | C=CCN(CC)C(=S)NN | false | CCCC(CC)C(C)CC | 159.258 | 47.3651 | 0.2425 | 2 | 2 | 23 | 41.29 | |
CC(C=NO)C1=CSN=C1 | CC(C=NO)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.21 | 40.8075 | 1.7066 | 4 | 1 | 18 | 45.48 |
CN1NC(=S)NC(=O)C=C1 | CN1C=CC(=O)NC(=S)N1 | false | CC1CCC(C)CC(C)C1 | O=C1C=CNNC(=S)N1 | 157.198 | 40.7794 | -0.6488 | 3 | 2 | 17 | 44.37 |
CCC1CS(=O)(=O)C(=N)N1 | CCC1CS(=O)(=O)C(=N)N1 | true | CCC1CC(C)C(C)(C)C1 | N=C1NCCS1(=O)=O | 162.214 | 38.7282 | -0.28223 | 3 | 2 | 20 | 70.02 |
C1C=CC=CC2=C1N=NS2 | C1=CCc2nnsc2C=C1 | false | C1CCC2CCCC2CC1 | C1=CCc2nnsc2C=C1 | 150.206 | 41.787 | 1.6636 | 3 | 0 | 16 | 25.78 |
C=CC1(COS1(=O)=O)C#N | C=CC1(C#N)COS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCO1 | 159.166 | 33.4128 | -0.20522 | 4 | 0 | 15 | 67.16 |
NCC1=CNS(=O)(=O)CC1 | NCC1=CNS(=O)(=O)CC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCC=CN1 | 162.214 | 38.6769 | -0.8479 | 3 | 2 | 20 | 72.19 |
CN1C=C2SC=CC2=C1C | Cc1c2ccsc2cn1C | false | CC1CC2CCCC2C1C | c1cc2c[nH]cc2s1 | 151.234 | 45.533 | 2.54822 | 2 | 0 | 19 | 4.93 |
CCCC(CN)S(O)(=O)=O | CCCC(CN)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 167.23 | 39.299 | 0.0016 | 3 | 2 | 23 | 80.39 | |
CN=C1SNC(=C1)C1CN1 | CN=c1cc(C2CN2)[nH]s1 | false | CCC1CCC(C2CC2)C1 | N=c1cc(C2CN2)[nH]s1 | 155.226 | 40.9004 | 0.251 | 3 | 2 | 19 | 50.09 |
OS(=O)(=O)C1=CC(=O)CC1 | O=C1C=C(S(=O)(=O)O)CC1 | false | CC1CCC(C(C)(C)C)C1 | O=C1C=CCC1 | 162.166 | 33.8726 | 0.121 | 3 | 1 | 16 | 71.44 |
CC1=CSN(C=O)C1=NN | Cc1csn(C=O)c1=NN | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 157.198 | 38.9449 | -0.32928 | 5 | 1 | 17 | 60.38 |
C1OC1C1=C2OCC2=CS1 | c1sc(C2CO2)c2c1CO2 | false | C1CC1C1CCC2CCC21 | c1sc(C2CO2)c2c1CO2 | 154.19 | 37.344 | 1.7118 | 3 | 0 | 16 | 21.76 |
OC=C1CCC2=C1SC=C2 | OC=C1CCc2ccsc21 | false | CCC1CCC2CCCC12 | C=C1CCc2ccsc21 | 152.218 | 43.2458 | 2.5932 | 2 | 1 | 18 | 20.23 |
N=CC=C1NS(=O)(=O)N=C1 | N=CC=C1C=NS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | C=C1C=NS(=O)(=O)N1 | 159.17 | 37.4142 | -0.56133 | 3 | 2 | 15 | 82.38 |
CC1NS(=O)(=O)CC11CN1 | CC1NS(=O)(=O)CC12CN2 | false | CC1CC(C)(C)CC12CC2 | O=S1(=O)CC2(CN2)CN1 | 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 68.11 |
OC1C(=C)OC2=NSC=C12 | C=C1Oc2nscc2C1O | false | CC1CC2CCCC2C1C | C=C1Cc2csnc2O1 | 155.178 | 36.8418 | 1.0826 | 4 | 1 | 15 | 42.35 |
O=S(=O)(CC=CC#N)C#N | N#CC=CCS(=O)(=O)C#N | false | CCCCCC(C)(C)CC | 156.166 | 34.1528 | -0.03794 | 4 | 0 | 14 | 81.72 | |
CCC(=N)NCS(C)(=O)=O | CCC(=N)NCS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 164.23 | 40.8642 | -0.03463 | 3 | 2 | 22 | 70.02 | |
CC(=O)C#CC1=CC=CS1 | CC(=O)C#Cc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 150.202 | 41.878 | 1.6886 | 2 | 0 | 16 | 17.07 |
C1C2COC3=C(C=CS3)C12 | c1cc2c(s1)OCC1CC21 | false | C1CC2CCC3CC3C2C1 | c1cc2c(s1)OCC1CC21 | 152.218 | 40.662 | 2.244 | 2 | 0 | 18 | 9.23 |
CCC=CNS(=O)(=O)NO | CCC=CNS(=O)(=O)NO | true | CCCCCC(C)(C)CC | 166.202 | 36.4087 | -0.2767 | 3 | 3 | 20 | 78.43 | |
ON=CC1NC2=CSC=C12 | ON=CC1Nc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CN2 | 154.194 | 40.9612 | 1.6747 | 4 | 2 | 16 | 44.62 |
CC1CCC1NC(=S)NO | CC1CCC1NC(=S)NO | true | CCC(C)CC1CCC1C | C1CCC1 | 160.242 | 42.8419 | 0.6382 | 2 | 3 | 22 | 44.29 |
N=C1NC2(CC2)S(=O)(=O)O1 | N=C1NC2(CC2)S(=O)(=O)O1 | true | CC1CC(C)(C)C2(CC2)C1 | N=C1NC2(CC2)S(=O)(=O)O1 | 162.17 | 32.8322 | -0.63913 | 4 | 2 | 16 | 79.25 |
CC1C2CC1NS(=O)(=O)C2 | CC1C2CC1NS(=O)(=O)C2 | true | CC1C2CC1CC(C)(C)C2 | O=S1(=O)CC2CC(C2)N1 | 161.226 | 37.9815 | -0.056 | 2 | 1 | 21 | 46.17 |
CC(=C)C1=C(Cl)C=C(N)N1 | C=C(C)c1[nH]c(N)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 156.616 | 44.9231 | 2.2834 | 1 | 2 | 19 | 41.81 |
CC(C)C1=C2CNC2=NS1 | CC(C)c1snc2c1CN2 | false | CC(C)C1CCC2CCC21 | c1snc2c1CN2 | 154.238 | 43.5297 | 2.192 | 3 | 1 | 20 | 24.92 |
NC1CCC1C1=NC=NS1 | NC1CCC1c1ncns1 | false | CC1CCC1C1CCCC1 | c1nsc(C2CCC2)n1 | 155.226 | 39.8594 | 0.7428 | 4 | 1 | 19 | 51.8 |
CC1=CON=C1S(N)(=O)=O | Cc1conc1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | c1cnoc1 | 162.17 | 32.6132 | -0.36958 | 4 | 1 | 16 | 86.19 |
OC1CCC(C=O)S1(=O)=O | O=CC1CCC(O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CCCC1 | 164.182 | 34.0126 | -0.9191 | 4 | 1 | 18 | 71.44 |
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