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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C(=S)NOC2C(C)(CO)C12C | CN1C(=S)NOC2C(C)(CO)C21C | false | CCC1(C)C2CCC(C)C(C)C21C | S=C1NOC2CC2N1 | 202.279 | 51.9675 | -0.1226 | 3 | 2 | 27 | 44.73 |
COC1=C(OC(C)=C)C(CO)=NS1 | C=C(C)Oc1c(CO)nsc1OC | false | CCC1CCC(CC)C1CC(C)C | c1cnsc1 | 201.247 | 50.0308 | 1.5564 | 5 | 1 | 24 | 51.58 |
CC1=C(C=NOC1)C1=CC(O)=CS1 | CC1=C(c2cc(O)cs2)C=NOC1 | false | CC1CCC(C2CCCCC2C)C1 | C1=NOCC=C1c1cccs1 | 195.243 | 53.0218 | 2.2432 | 4 | 1 | 22 | 41.82 |
CC1CCC2=NSN=C2OCCN1 | CC1CCc2nsnc2OCCN1 | false | CC1CCCCC2CCCC2CC1 | C1CNCCOc2nsnc2C1 | 199.279 | 51.1897 | 0.8412 | 5 | 1 | 26 | 47.04 |
CC1CN(C1)C(=S)N(O)C(=C)C#C | C#CC(=C)N(O)C(=S)N1CC(C)C1 | false | CCC(C)C(C)C(C)C1CC(C)C1 | C1CNC1 | 196.275 | 54.9335 | 1.0611 | 2 | 1 | 25 | 26.71 |
CCC1=CSC(C2=CON=C2)=C1C | CCc1csc(-c2cnoc2)c1C | false | CCC1CCC(C2CCCC2)C1C | c1csc(-c2cnoc2)c1 | 193.271 | 53.931 | 3.27392 | 3 | 0 | 24 | 26.03 |
CNC12CC1NS(=O)(=O)C(N)CC2 | CNC12CCC(N)S(=O)(=O)NC1C2 | false | CCC12CCC(C)C(C)(C)CC1C2 | O=S1(=O)CCCC2CC2N1 | 205.283 | 49.4606 | -1.2851 | 4 | 3 | 28 | 84.22 |
O=S1(=O)CCC2CC=CC2S1(=O)=O | O=S1(=O)CCC2CC=CC2S1(=O)=O | true | CC1(C)CCC2CCCC2C1(C)C | O=S1(=O)CCC2CC=CC2S1(=O)=O | 222.287 | 48.3586 | 0.0794 | 4 | 0 | 23 | 68.28 |
CCNCC(C)C1=NSC(C)=C1Cl | CCNCC(C)c1nsc(C)c1Cl | false | CCCCC(C)C1CCC(C)C1C | c1cnsc1 | 218.753 | 58.8197 | 2.81792 | 3 | 1 | 28 | 24.92 |
COC1=CS(=O)(=O)C(=O)NN2CC12 | COC1=CS(=O)(=O)C(=O)NN2CC12 | true | CCC1CC(C)(C)C(C)CC2CC21 | O=C1NN2CC2C=CS1(=O)=O | 204.207 | 43.0375 | -0.7886 | 5 | 1 | 21 | 75.48 |
C1CC2=C(OC3=NOC=C13)N=CS2 | c1nc2c(s1)CCc1conc1O2 | false | C1CC2CCC3CCCC3CC2C1 | c1nc2c(s1)CCc1conc1O2 | 194.215 | 46.099 | 2.022 | 5 | 0 | 19 | 48.15 |
CC(NN1C2C(C)C2NC1=S)C=C | C=CC(C)NN1C(=S)NC2C(C)C21 | false | CCC(C)CC1C(C)CC2C(C)C12 | S=C1NC2CC2N1 | 197.307 | 57.1074 | 0.6425 | 2 | 2 | 28 | 27.3 |
CC1CN1C(=S)NNC(C=C)C=C | C=CC(C=C)NNC(=S)N1CC1C | false | CCC(CC)CCC(C)C1CC1C | C1CN1 | 197.307 | 59.2194 | 0.8102 | 2 | 2 | 28 | 27.07 |
CC1CC(CN)C2NS(=O)(=O)C12C | CC1CC(CN)C2NS(=O)(=O)C12C | true | CCC1CC(C)C2(C)C1CC2(C)C | O=S1(=O)NC2CCCC21 | 204.295 | 50.5739 | -0.3386 | 3 | 2 | 29 | 72.19 |
CC1=CC2=C(SC=C2OC1)C1CN1 | CC1=Cc2c(csc2C2CN2)OC1 | false | CC1CCC2CCC(C3CC3)C2C1 | C1=Cc2c(csc2C2CN2)OC1 | 193.271 | 54.2087 | 2.1881 | 3 | 1 | 24 | 31.17 |
CS(=O)(=O)NC1=CC2OCC2(O)C1 | CS(=O)(=O)NC1=CC2OCC2(O)C1 | true | CC(C)(C)CC1CC2CCC2(C)C1 | C1=CC2OCC2C1 | 205.235 | 45.3693 | -1.0469 | 4 | 2 | 24 | 75.63 |
OCC1=CS(=O)(=O)C=CC=CC1=C | C=C1C=CC=CS(=O)(=O)C=C1CO | false | CCC1CC(C)(C)CCCCC1C | C=C1C=CC=CS(=O)(=O)C=C1 | 198.243 | 51.5086 | 0.9171 | 3 | 1 | 23 | 54.37 |
NC(CO)C#CC1=CC(=NS1)C#C | C#Cc1cc(C#CC(N)CO)sn1 | false | CCC(C)CCC1CCC(CC)C1 | c1cnsc1 | 192.243 | 51.9882 | -0.2045 | 4 | 2 | 21 | 59.14 |
CC1NN=CCC1S(=O)(=O)N(C)C | CC1NN=CCC1S(=O)(=O)N(C)C | true | CC1CCCCC1C(C)(C)C(C)C | C1=NNCCC1 | 205.283 | 52.1015 | -0.386 | 4 | 1 | 28 | 61.77 |
OC1=CC(Cl)=CC=C1C1=CNC=C1 | Oc1cc(Cl)ccc1-c1cc[nH]c1 | false | CC1CCC(C2CCCC2)C(C)C1 | c1ccc(-c2cc[nH]c2)cc1 | 193.633 | 52.9035 | 3.0407 | 1 | 2 | 21 | 36.02 |
CC1C(COC=O)N(N)C(=S)N1C | CC1C(COC=O)N(N)C(=S)N1C | true | CCCCC1C(C)C(C)C(C)C1C | S=C1NCCN1 | 203.267 | 51.6534 | -0.6775 | 4 | 1 | 26 | 58.8 |
COC(C)CC1=C(Cl)C(=O)OC=N1 | COC(C)Cc1ncoc(=O)c1Cl | false | CCC(C)CC1CCCC(C)C1C | O=c1ccnco1 | 203.625 | 47.958 | 1.2656 | 4 | 0 | 23 | 52.33 |
CC=CN1SC=C(C#C)C1=NC=O | C#Cc1csn(C=CC)c1=NC=O | false | CCCC1CCC(CC)C1CCC | N=c1ccs[nH]1 | 192.243 | 52.875 | 1.0786 | 3 | 0 | 21 | 34.36 |
CCC=CCN=CN1SN=CC1=O | CCC=CCN=Cn1sncc1=O | false | CCCCCCCC1CCCC1C | O=c1cns[nH]1 | 197.263 | 54.562 | 1.1474 | 5 | 0 | 24 | 47.25 |
C=CC1COCCN(C=O)C(=S)N1 | C=CC1COCCN(C=O)C(=S)N1 | true | CCC1CCCCC(CC)C(C)C1 | S=C1NCCOCCN1 | 200.263 | 53.3077 | -0.0959 | 3 | 1 | 25 | 41.57 |
NCC1CC(N)C2C1C1=CSC=C21 | NCC1CC(N)C2c3cscc3C12 | false | CCC1CC(C)C2C3CCCC3C12 | c1scc2c1C1CCCC21 | 194.303 | 54.9378 | 1.2348 | 3 | 2 | 27 | 52.04 |
CNC1=CS(=O)(=O)N(C(C)=O)C1=N | CNC1=CS(=O)(=O)N(C(C)=O)C1=N | true | CCC1CC(C)(C)C(C(C)C)C1C | N=C1C=CS(=O)(=O)N1 | 203.223 | 46.3092 | -0.78363 | 5 | 2 | 22 | 90.33 |
COC1=C(Cl)C(N)=C(C)N1N1CC1 | COc1c(Cl)c(N)c(C)n1N1CC1 | false | CCC1C(C)C(C)C(C)C1C1CC1 | c1ccn(N2CC2)c1 | 201.657 | 53.0944 | 0.99232 | 4 | 1 | 25 | 43.19 |
CC1=C2CONC(=S)N2NC1C=O | CC1=C2CONC(=S)N2NC1C=O | true | CCC1CC2C(C)CCCC2C1C | S=C1NOCC2=CCNN12 | 199.235 | 49.2124 | -0.5322 | 4 | 2 | 22 | 53.6 |
CC1OC2=C(N)SC(CC=NN)=C12 | CC1Oc2c(N)sc(CC=NN)c21 | false | CCCCC1CC(C)C2CC(C)C12 | c1scc2c1CO2 | 197.263 | 54.1578 | 1.2707 | 5 | 2 | 24 | 73.63 |
CC=C1CC(=C)C(=O)OCS1(=O)=O | C=C1CC(=CC)S(=O)(=O)COC1=O | false | CCC1CC(C)C(C)CCC1(C)C | C=C1CC(=C)S(=O)(=O)COC1=O | 202.231 | 47.3928 | 0.7656 | 4 | 0 | 23 | 60.44 |
C=C1C2=CSC(=N)N2N=CNC1=O | C=C1C(=O)NC=Nn2c1csc2=N | false | CC1CCCC2C(C)CCC2C1C | C=C1C(=O)NC=Nn2c1csc2=N | 194.219 | 49.2304 | -0.03653 | 5 | 2 | 19 | 70.24 |
CC1C(C=C)=C(C#C)C2=C1C=NS2 | C#CC1=C(C=C)C(C)c2cnsc21 | false | CCC1C(C)C2CCCC2C1CC | C1=Cc2sncc2C1 | 187.267 | 56.479 | 2.833 | 2 | 0 | 22 | 12.89 |
NN1C=C2N3N=CSC3=CC2=C1O | Nn1cc2c(cc3scnn32)c1O | false | CC1CC2C3CCCC3CC2C1C | c1nn2c(cc3c[nH]cc32)s1 | 194.219 | 50.3802 | 0.7699 | 6 | 2 | 19 | 68.48 |
O=S1(=O)NC=CN=C(CC2CN2)N1 | O=S1(=O)NC=CN=C(CC2CN2)N1 | true | CC1(C)CCCCC(CC2CC2)C1 | O=S1(=O)NC=CN=C(CC2CN2)N1 | 202.239 | 48.1739 | -1.3444 | 4 | 3 | 23 | 92.5 |
CC=C1CC(=O)NC1CS(N)(=O)=O | CC=C1CC(=O)NC1CS(N)(=O)=O | true | CCC1CC(C)CC1CC(C)(C)C | C=C1CNC(=O)C1 | 204.251 | 48.2789 | -0.8903 | 3 | 2 | 25 | 89.26 |
CCC1=NN=C2CS(=O)(=O)C(C)C12 | CCC1=NN=C2CS(=O)(=O)C(C)C12 | true | CCC1CCC2CC(C)(C)C(C)C12 | O=S1(=O)CC2=NN=CC2C1 | 200.263 | 51.8998 | 0.6401 | 4 | 0 | 25 | 58.86 |
NCC12CC(C1)OC2C1=CN=NS1 | NCC12CC(C1)OC2c1cnns1 | false | CCC12CC(CC1C1CCCC1)C2 | c1nnsc1C1OC2CC1C2 | 197.263 | 48.2444 | 0.7169 | 5 | 1 | 24 | 61.03 |
CN1C(=N)SC2=C1OCC2NC=N | Cn1c2c(sc1=N)C(NC=N)CO2 | false | CCCC1CCC2C(C)C(C)CC12 | N=c1[nH]c2c(s1)CCO2 | 198.251 | 49.3001 | 0.19624 | 5 | 3 | 23 | 73.89 |
CC=C1COC2=C1SC=C2NC=O | CC=C1COc2c(NC=O)csc21 | false | CCCC1CCC2C(CC)CCC12 | C=C1COc2ccsc21 | 195.243 | 53.1517 | 2.1121 | 3 | 1 | 22 | 38.33 |
CC1=C(N)CCC(O)(C#C)S1(=O)=O | C#CC1(O)CCC(N)=C(C)S1(=O)=O | false | CCC1(C)CCC(C)C(C)C1(C)C | O=S1(=O)C=CCCC1 | 201.247 | 48.824 | -0.293 | 4 | 2 | 24 | 80.39 |
C=NOC1=NN2C(C1)C=CNC2=S | C=NOC1=NN2C(=S)NC=CC2C1 | false | CCCC1CC2CCCC(C)C2C1 | S=C1NC=CC2CC=NN12 | 196.235 | 53.1867 | 0.4082 | 4 | 1 | 21 | 49.22 |
NS(=O)(=O)N1C2C3CC3C(=NO)C12 | NS(=O)(=O)N1C2C(=NO)C3CC3C21 | false | CCC1C2CC2C2C1C2C(C)(C)C | N=C1C2CC2C2NC12 | 203.223 | 43.3407 | -1.2774 | 4 | 2 | 22 | 95.76 |
O=S1(=O)CCC11CCC(=CN1)C#N | N#CC1=CNC2(CC1)CCS2(=O)=O | false | CCC1CCC2(CC1)CCC2(C)C | O=S1(=O)CCC12CCC=CN2 | 198.247 | 47.2005 | 0.29208 | 4 | 1 | 23 | 69.96 |
CCOC(C)(C1CN1)C1=NSC=N1 | CCOC(C)(c1ncsn1)C1CN1 | false | CCCC(C)(C1CCCC1)C1CC1 | c1nc(CC2CN2)ns1 | 199.279 | 50.6777 | 0.7616 | 5 | 1 | 26 | 56.95 |
CS(=O)(=O)C1OCCCC1(O)C=O | CS(=O)(=O)C1OCCCC1(O)C=O | true | CCC1(C)CCCCC1C(C)(C)C | C1CCOCC1 | 208.235 | 44.8316 | -0.9025 | 5 | 1 | 25 | 80.67 |
OCCCC(CO)=CC1=CC=NS1 | OCCCC(=Cc1ccns1)CO | false | CCCCC(CC)CC1CCCC1 | c1cnsc1 | 199.275 | 53.4966 | 1.2913 | 4 | 2 | 26 | 53.35 |
CC1NCC(O)(C1C=C)S(C)(=O)=O | C=CC1C(C)NCC1(O)S(C)(=O)=O | false | CCC1C(C)CCC1(C)C(C)(C)C | C1CCNC1 | 205.279 | 50.9453 | -0.4865 | 4 | 2 | 28 | 66.4 |
CNC(=N)OC1=CC2=C(OC=N2)S1 | CNC(=N)Oc1cc2ncoc2s1 | false | CCC(C)CC1CC2CCCC2C1 | c1nc2ccsc2o1 | 197.219 | 49.3004 | 1.42227 | 5 | 2 | 20 | 71.14 |
CC1(CNC1)C(=O)N1N=CSC1=N | CC1(C(=O)n2ncsc2=N)CNC1 | false | CC1CCCC1C(C)C1(C)CCC1 | N=c1scnn1C(=O)C1CNC1 | 198.251 | 47.5619 | -0.32623 | 6 | 2 | 23 | 70.77 |
CC1NC2(CS(=O)(=O)NCC12)C#C | C#CC12CS(=O)(=O)NCC1C(C)N2 | false | CCC12CC(C)C1CCC(C)(C)C2 | O=S1(=O)CC2NCC2CN1 | 200.263 | 49.4412 | -1.1007 | 3 | 2 | 25 | 58.2 |
CC#CC1=C(O)C2=NC(=N)CN2S1 | CC#CC1=C(O)C2=NC(=N)CN2S1 | true | CCCC1CC2CC(C)CC2C1C | N=C1CN2SC=CC2=N1 | 193.231 | 52.5635 | 1.13247 | 4 | 2 | 20 | 59.68 |
NC1CCN(C=C1OC=O)C(N)=S | NC(=S)N1C=C(OC=O)C(N)CC1 | false | CCCC1CC(C(C)C)CCC1C | C1=CNCCC1 | 201.251 | 51.3158 | -0.7226 | 4 | 2 | 24 | 81.58 |
CS(=O)(=O)C1=NNCCON1C=C | C=CN1OCCNN=C1S(C)(=O)=O | false | CCC1CCCCCC1C(C)(C)C | C1=NNCCON1 | 205.239 | 48.2695 | -0.7177 | 6 | 1 | 24 | 71 |
CNNC(=S)N1CC2OCC1CO2 | CNNC(=S)N1CC2OCC1CO2 | true | CCCC(C)C1CC2CCC1CC2 | C1OC2CNC1CO2 | 203.267 | 50.9794 | -0.9476 | 4 | 2 | 26 | 45.76 |
CCOC(=C)CC1=CN=CS1(=O)=O | C=C(CC1=CN=CS1(=O)=O)OCC | false | CCCC(C)CC1CCCC1(C)C | O=S1(=O)C=CN=C1 | 201.247 | 50.8778 | 1.2248 | 4 | 0 | 24 | 55.73 |
CNC(=S)N1C=CC(=O)N=CC1=C | C=C1C=NC(=O)C=CN1C(=S)NC | false | CCC(C)C1CCC(C)CCC1C | C=C1C=NC(=O)C=CN1 | 195.247 | 55.2757 | 0.4311 | 2 | 1 | 22 | 44.7 |
O=CC1OS(=O)(=O)C2C=CC3NC123 | O=CC1OS(=O)(=O)C2C=CC3NC312 | false | CCC1CC(C)(C)C2CCC3CC132 | O=S1(=O)OCC23NC2C=CC31 | 201.203 | 42.4395 | -1.4371 | 5 | 1 | 20 | 82.38 |
NC1=C2CCC=CNC=NC(S1)=C2 | Nc1sc2cc1CCC=CNC=N2 | false | CC1CC2CCCCCCCC1C2 | C1=CNC=Nc2cc(cs2)CC1 | 193.275 | 57.4801 | 2.0396 | 4 | 2 | 24 | 50.41 |
O=S1(=O)CCN2N=C3CNCC3=C12 | O=S1(=O)CCn2nc3c(c21)CNC3 | false | CC1(C)CCC2CC3CCCC3C21 | O=S1(=O)CCn2nc3c(c21)CNC3 | 199.235 | 44.8235 | -0.7264 | 5 | 1 | 22 | 63.99 |
CC1=CON=C1C(N)C1=CSN=C1 | Cc1conc1C(N)c1cnsc1 | false | CC1CCCC1C(C)C1CCCC1 | c1cc(Cc2cnsc2)no1 | 195.247 | 49.3844 | 1.48762 | 5 | 1 | 22 | 64.94 |
C=CC1CCOC1CS(=O)(=O)C=C | C=CC1CCOC1CS(=O)(=O)C=C | true | CCC1CCCC1CC(C)(C)CC | C1CCOC1 | 202.275 | 52.0278 | 1.1358 | 3 | 0 | 27 | 43.37 |
CCC(=NN=CN)S(=O)(=O)C(C)=O | CCC(=NN=CN)S(=O)(=O)C(C)=O | true | CCCCC(CC)C(C)(C)C(C)C | 205.239 | 50.0062 | -0.3418 | 5 | 1 | 24 | 101.95 | |
CNC(=S)NC1=C(N)N(C=O)C=C1 | CNC(=S)Nc1ccn(C=O)c1N | false | CCC(C)CC1CCC(CC)C1C | c1cc[nH]c1 | 198.251 | 56.2733 | 0.0248 | 4 | 3 | 23 | 72.08 |
CC1=C2C3OC(=O)NC3=CC2=NS1 | Cc1snc2c1C1OC(=O)NC1=C2 | false | CC1CC2CC3CCC(C)C3C2C1 | O=C1NC2=Cc3nscc3C2O1 | 194.215 | 47.1857 | 1.58692 | 4 | 1 | 19 | 51.22 |
CC1=NC(=NS1)C1=NC(C)=C(O)O1 | Cc1nc(-c2nc(C)c(O)o2)ns1 | false | CC1CCC(C2CC(C)C(C)C2)C1 | c1coc(-c2ncsn2)n1 | 197.219 | 46.5448 | 1.51554 | 6 | 1 | 20 | 72.04 |
COC=C(C)C1=C(C=CS1)N1CC1 | COC=C(C)c1sccc1N1CC1 | false | CCCC(C)C1CCCC1C1CC1 | c1cc(N2CC2)cs1 | 195.287 | 57.192 | 2.5753 | 3 | 0 | 26 | 12.24 |
CC1C(COC(N)=O)C1NC(N)=S | CC1C(COC(N)=O)C1NC(N)=S | true | CC(C)CCC1C(C)C1CC(C)C | C1CC1 | 203.267 | 51.8985 | -0.4506 | 3 | 3 | 26 | 90.37 |
CN1C2C3C(O)C3OC2=NNC1=S | CN1C(=S)NN=C2OC3C(O)C3C21 | false | CC1CCC2CC3C(C)C3C2C1C | S=C1NN=C2OC3CC3C2N1 | 199.235 | 49.0895 | -1.1221 | 4 | 2 | 22 | 57.09 |
CC1C2CCC=C(C#N)S(=O)(=O)N12 | CC1C2CCC=C(C#N)S(=O)(=O)N12 | true | CCC1CCCC2C(C)C2C1(C)C | O=S1(=O)C=CCCC2CN21 | 198.247 | 46.9388 | 0.59018 | 3 | 0 | 23 | 60.94 |
OC1=CC(Cl)=C(O)C2=C1NC(=N)O2 | N=c1[nH]c2c(O)cc(Cl)c(O)c2o1 | false | CC1CC2C(C)CC(C)C(C)C2C1 | N=c1[nH]c2ccccc2o1 | 200.581 | 44.759 | 1.30497 | 4 | 4 | 18 | 93.24 |
CONC(=S)NC1=CCOCC=C1 | CONC(=S)NC1=CCOCC=C1 | true | CCCC(C)CC1CCCCCC1 | C1=CCOCC=C1 | 200.263 | 53.9204 | 0.4822 | 3 | 2 | 25 | 42.52 |
CC1=CC(NC=O)=C(NC(N)=S)O1 | Cc1cc(NC=O)c(NC(N)=S)o1 | false | CCCC1CC(C)CC1CC(C)C | c1ccoc1 | 199.235 | 53.5398 | 0.81182 | 3 | 3 | 22 | 80.29 |
CCC(C1OC1S(C)(=O)=O)C(N)=N | CCC(C(=N)N)C1OC1S(C)(=O)=O | false | CCC(C(C)C)C1CC1C(C)(C)C | C1CO1 | 206.267 | 49.1999 | -0.28193 | 4 | 2 | 27 | 96.54 |
N=C1CC2=C(C=NS2)C2C=CCN12 | N=C1Cc2sncc2C2C=CCN12 | false | CC1CC2CCCC2C2CCCC12 | N=C1Cc2sncc2C2C=CCN12 | 191.259 | 52.1317 | 1.58937 | 3 | 1 | 22 | 39.98 |
NC1=C2COC=CCC#CC1=NS2 | Nc1c2nsc1COC=CCC#C2 | false | CC1C2CCCCCCCC1CC2 | C1#Cc2cc(sn2)COC=CC1 | 192.243 | 51.9504 | 1.5108 | 4 | 1 | 21 | 48.14 |
C=C1CCC2N(CC1)C(=S)NC2=O | C=C1CCC2C(=O)NC(=S)N2CC1 | false | CC1CCC2C(C)CC(C)C2CC1 | C=C1CCC2C(=O)NC(=S)N2CC1 | 196.275 | 54.2257 | 0.8118 | 2 | 1 | 25 | 32.34 |
CC1=CC2=C(S1)N=CN2S(C)(=O)=O | Cc1cc2c(ncn2S(C)(=O)=O)s1 | false | CC1CC2CCC(C(C)(C)C)C2C1 | c1nc2sccc2[nH]1 | 216.287 | 52.5888 | 1.21392 | 5 | 0 | 21 | 51.96 |
COC1CCC1C1NS(=O)(=O)C1O | COC1CCC1C1NS(=O)(=O)C1O | true | CCC1CCC1C1CC(C)(C)C1C | O=S1(=O)CC(C2CCC2)N1 | 207.251 | 45.3713 | -0.9686 | 4 | 2 | 26 | 75.63 |
COC1=CC(Cl)=C(C2CCO2)N1O | COc1cc(Cl)c(C2CCO2)n1O | false | CCC1CC(C)C(C2CCC2)C1C | c1c[nH]c(C2CCO2)c1 | 203.625 | 46.4885 | 1.8488 | 4 | 1 | 23 | 43.62 |
COCC1(CS(=O)(=O)N1)C(C)(C)C | COCC1(C(C)(C)C)CS(=O)(=O)N1 | false | CCCC1(C(C)(C)C)CC(C)(C)C1 | O=S1(=O)CCN1 | 207.295 | 50.9845 | 0.3507 | 3 | 1 | 30 | 55.4 |
OCC1=CC(=C)C2=CSC(=NO)N12 | C=c1cc(CO)n2c(=NO)scc12 | false | CCC1CCC2C(C)CC(CC)C12 | C=c1ccn2c(=N)scc12 | 196.231 | 49.2863 | -0.0878 | 5 | 2 | 21 | 57.23 |
CNCCNC1CCC(=O)S1(=O)=O | CNCCNC1CCC(=O)S1(=O)=O | true | CCCCCC1CCC(C)C1(C)C | O=C1CCCS1(=O)=O | 206.267 | 48.8782 | -1.1433 | 5 | 2 | 27 | 75.27 |
CN(C)C=CS(=O)(=O)CN(O)C=N | CN(C)C=CS(=O)(=O)CN(O)C=N | true | CCC(C)CC(C)(C)CCC(C)C | 207.255 | 49.023 | -0.31023 | 5 | 2 | 26 | 84.7 | |
NC1C(=O)NCC1(C#C)S(N)(=O)=O | C#CC1(S(N)(=O)=O)CNC(=O)C1N | false | CCC1(C(C)(C)C)CCC(C)C1C | O=C1CCCN1 | 203.223 | 45.6563 | -2.896 | 4 | 3 | 22 | 115.28 |
CC(C=C)C=CN1C(=O)SC=C1N | C=CC(C)C=Cn1c(N)csc1=O | false | CCC(C)CCC1C(C)CCC1C | O=c1[nH]ccs1 | 196.275 | 57.6824 | 1.7848 | 4 | 1 | 25 | 48.02 |
NCC1CC2N1S(=O)(=O)C=C2CO | NCC1CC2C(CO)=CS(=O)(=O)N12 | false | CCC1CC(C)(C)C2C(CC)CC12 | O=S1(=O)C=CC2CCN21 | 204.251 | 47.175 | -1.3924 | 4 | 2 | 25 | 83.63 |
CN1CCNS(=O)(=O)C1CC1CC1 | CN1CCNS(=O)(=O)C1CC1CC1 | true | CC1CCCC(C)(C)C1CC1CC1 | O=S1(=O)NCCNC1CC1CC1 | 204.295 | 50.6815 | -0.0226 | 3 | 1 | 29 | 49.41 |
CC=C1CC2=C(C(=O)NS2)C1=CO | CC=C1Cc2s[nH]c(=O)c2C1=CO | false | CCC1CC2CCC(C)C2C1CC | C=C1Cc2s[nH]c(=O)c2C1=C | 195.243 | 53.0065 | 1.8377 | 3 | 2 | 22 | 53.09 |
CNS(=O)(=O)C1OCC1CCOC | CNS(=O)(=O)C1OCC1CCOC | true | CCCCC1CCC1C(C)(C)CC | C1COC1 | 209.267 | 47.7025 | -0.4554 | 4 | 1 | 28 | 64.63 |
CC(=C)C1=C2OC(=O)SN2C=C1N | C=C(C)c1c(N)cn2sc(=O)oc12 | false | CC1CC2CC(C)C(C(C)C)C2C1 | O=c1oc2cccn2s1 | 196.231 | 52.9304 | 1.5693 | 5 | 1 | 21 | 60.64 |
CC(C)C(CS(O)(=O)=O)(C=O)C#C | C#CC(C=O)(CS(=O)(=O)O)C(C)C | false | CCC(CC)(CC(C)(C)C)C(C)C | 204.247 | 48.5836 | 0.3487 | 3 | 1 | 25 | 71.44 | |
OCC1=CC(Cl)=C2CNC(=O)C2=N1 | O=C1NCc2c(Cl)cc(CO)nc21 | false | CCC1CC(C)C2CCC(C)C2C1 | O=C1NCc2cccnc21 | 198.609 | 46.34 | 0.4707 | 3 | 2 | 20 | 62.22 |
COCC1=C2CC(=O)C(O)C2=CS1 | COCc1scc2c1CC(=O)C2O | false | CCCC1CCC2C(C)C(C)CC12 | O=C1Cc2cscc2C1 | 198.243 | 48.7028 | 1.0531 | 4 | 1 | 23 | 46.53 |
CCOC=CC(O)C1=NNSC1=O | CCOC=CC(O)c1n[nH]sc1=O | false | CCCCCC(C)C1CCCC1C | O=c1cn[nH]s1 | 202.235 | 48.4605 | 0.415 | 5 | 2 | 23 | 75.21 |
CC(=O)N(N)C(=S)N1NCC=C1C | CC(=O)N(N)C(=S)N1NCC=C1C | true | CC(C)C(C)C(C)C1CCCC1C | C1=CNNC1 | 200.267 | 52.9041 | -0.2825 | 4 | 2 | 25 | 61.6 |
CC(C)(CN)C(C)(C)OS(C)(=O)=O | CC(C)(CN)C(C)(C)OS(C)(=O)=O | true | CCC(C)(C)C(C)(C)CC(C)(C)C | 209.311 | 52.8432 | 0.7261 | 4 | 1 | 32 | 69.39 | |
CC1(N)C2C1C(=C)OC2S(O)(=O)=O | C=C1OC(S(=O)(=O)O)C2C1C2(C)N | false | CC1CC(C(C)(C)C)C2C1C2(C)C | C=C1OCC2CC12 | 205.235 | 45.134 | -0.2924 | 4 | 2 | 24 | 89.62 |
C=CNC(=S)N(C1CC1)C(=C)C#C | C#CC(=C)N(C(=S)NC=C)C1CC1 | false | CCCC(C)C(C(C)CC)C1CC1 | C1CC1 | 192.287 | 58.7647 | 1.6157 | 1 | 1 | 25 | 15.27 |
C=NNC12CC1CC=CCS2(=O)=O | C=NNC12CC1CC=CCS2(=O)=O | true | CCCC12CC1CCCCC2(C)C | O=S1(=O)CC=CCC2CC21 | 200.263 | 51.0665 | 0.2825 | 4 | 1 | 25 | 58.53 |
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