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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1COCC(=C)C2=C1SN=N2 | C=C1COCC(NC)c2snnc21 | false | CCC1CCCC(C)C2CCCC12 | C=C1COCCc2snnc21 | 197.263 | 51.5627 | 0.842 | 5 | 1 | 24 | 47.04 |
O=S1(=O)C2C=C3OCC11CNC2C31 | O=S1(=O)C2C=C3OCC14CNC2C34 | false | CC1(C)C2CC3CCC14CCC2C34 | O=S1(=O)C2C=C3OCC14CNC2C34 | 199.231 | 44.7545 | -0.9621 | 4 | 1 | 22 | 55.4 |
NCCOS(=O)(=O)C1=CCOCC1 | NCCOS(=O)(=O)C1=CCOCC1 | true | CCCCC(C)(C)C1CCCCC1 | C1=CCOCC1 | 207.251 | 47.4452 | -0.4043 | 5 | 1 | 26 | 78.62 |
CC1=C2N(C=NC=C2Cl)C(=O)C=N1 | Cc1ncc(=O)n2cncc(Cl)c12 | false | CC1CCC(C)C2C(C)CCCC12 | O=c1cncc2ccncn12 | 195.609 | 49.004 | 1.05132 | 4 | 0 | 19 | 47.26 |
CC1=CC2OC(OC2=C1)S(O)(=O)=O | CC1=CC2OC(S(=O)(=O)O)OC2=C1 | false | CC1CC2CC(C(C)(C)C)CC2C1 | C1=CC2OCOC2=C1 | 204.203 | 43.1346 | 0.417 | 4 | 1 | 21 | 72.83 |
OC1CC2(CS(=O)(=O)C2)C(=O)C1=O | O=C1C(=O)C2(CC1O)CS(=O)(=O)C2 | false | CC1CC2(CC(C)(C)C2)C(C)C1C | O=C1CCC2(CS(=O)(=O)C2)C1=O | 204.203 | 41.7246 | -1.696 | 5 | 1 | 21 | 88.51 |
CC12CCNS(=O)(=O)C3C1C=CC23 | CC12CCNS(=O)(=O)C3C1C=CC32 | false | CC1(C)CCCC2(C)C3CCC2C31 | O=S1(=O)NCCC2C3C=CC2C31 | 199.275 | 49.5545 | 0.5002 | 2 | 1 | 26 | 46.17 |
CC1NC(=S)NC1=NN1CC(O)C1 | CC1NC(=S)NC1=NN1CC(O)C1 | true | CC1CC(CC2CC(C)CC2C)C1 | S=C1NCC(=NN2CCC2)N1 | 200.267 | 53.3462 | -1.1574 | 4 | 3 | 25 | 59.89 |
CN1C=CC2=C1C(Cl)=C(NC=N)N2 | Cn1ccc2[nH]c(NC=N)c(Cl)c21 | false | CCCC1CC2CCC(C)C2C1C | c1cc2[nH]ccc2[nH]1 | 196.641 | 54.6861 | 2.17877 | 2 | 3 | 22 | 56.6 |
O=C1NC=C2C(NC(=S)N12)C1CO1 | O=c1[nH]cc2n1C(=S)NC2C1CO1 | false | CC1CCC2C(C3CC3)CC(C)C12 | O=c1[nH]cc2n1C(=S)NC2C1CO1 | 197.219 | 48.6654 | -0.6475 | 4 | 2 | 20 | 62.35 |
NS(=O)(=O)C1C2C(C=C)N1CC2=O | C=CC1C2C(=O)CN1C2S(N)(=O)=O | false | CCC1C2CC(C)C1C2C(C)(C)C | O=C1CN2CC1C2 | 202.235 | 46.0832 | -1.3299 | 4 | 1 | 23 | 80.47 |
CC1=NC(C)=C(S1)C(O)C#CC=O | Cc1nc(C)c(C(O)C#CC=O)s1 | false | CCCCC(C)C1CC(C)CC1C | c1cscn1 | 195.243 | 50.3878 | 0.99564 | 4 | 1 | 22 | 50.19 |
CC1=CN2CC(O)C2(CO)S1(=O)=O | CC1=CN2CC(O)C2(CO)S1(=O)=O | true | CCC12C(C)CC1CC(C)C2(C)C | O=S1(=O)C=CN2CCC21 | 205.235 | 45.2064 | -1.3588 | 5 | 2 | 24 | 77.84 |
CNC1CC2=C(N)SC(CC=C)=C12 | C=CCc1sc(N)c2c1C(NC)C2 | false | CCCC1CC(C)C2CC(CC)C12 | c1scc2c1CC2 | 194.303 | 58.1371 | 1.8754 | 3 | 2 | 27 | 38.05 |
O=S(=O)(CC#N)C#CC1=CNC=C1 | N#CCS(=O)(=O)C#Cc1cc[nH]c1 | false | CCCC(C)(C)CCC1CCCC1 | c1cc[nH]c1 | 194.215 | 47.0705 | 0.26208 | 3 | 1 | 19 | 73.72 |
CC1CC2C1C(=C)N1N=CC(Cl)=C21 | C=C1C2C(C)CC2c2c(Cl)cnn21 | false | CC1CC2C1C(C)C1CCC(C)C12 | C=C1C2CCC2c2ccnn21 | 194.665 | 52.579 | 2.7604 | 2 | 0 | 24 | 17.82 |
CC(NC1=CSC(=C1)C#N)C(N)=N | CC(Nc1csc(C#N)c1)C(=N)N | false | CCC1CCC(CC(C)C(C)C)C1 | c1ccsc1 | 194.263 | 54.0328 | 1.35615 | 4 | 3 | 23 | 85.69 |
CCC1=NN(C(C)C)C(=S)NC=C1 | CCC1=NN(C(C)C)C(=S)NC=C1 | true | CCC1CCCC(C)C(C(C)C)C1 | S=C1NC=CC=NN1 | 197.307 | 59.5747 | 1.8646 | 2 | 1 | 28 | 27.63 |
CN1CCC(=O)OC(CN)S1(=O)=O | CN1CCC(=O)OC(CN)S1(=O)=O | true | CCC1CC(C)CCC(C)C1(C)C | O=C1CCNS(=O)(=O)CO1 | 208.239 | 45.1012 | -1.5203 | 5 | 1 | 25 | 89.7 |
C=C1CNC2(C1)C=CC1=CSC=C21 | C=C1CNC2(C=Cc3cscc32)C1 | false | CC1CCC2(CCC3CCCC32)C1 | C=C1CNC2(C=Cc3cscc32)C1 | 189.283 | 56.7907 | 2.5197 | 2 | 1 | 24 | 12.03 |
CCC1C(O)S(=O)(=O)C(=C)CC1=O | C=C1CC(=O)C(CC)C(O)S1(=O)=O | false | CCC1C(C)CC(C)C(C)(C)C1C | C=C1CC(=O)CCS1(=O)=O | 204.247 | 47.4716 | 0.2323 | 4 | 1 | 25 | 71.44 |
CC1=COC2=C1N=C(S2)C(C)(C)C | Cc1coc2sc(C(C)(C)C)nc12 | false | CC1CCC2CC(C(C)(C)C)CC12 | c1cc2ncsc2o1 | 195.287 | 55.323 | 3.49522 | 3 | 0 | 26 | 26.03 |
CCC=CC1CN(C=NN)C(=S)N1 | CCC=CC1CN(C=NN)C(=S)N1 | true | CCCCC1CC(C)C(CCC)C1 | S=C1NCCN1 | 198.295 | 58.3381 | 0.4133 | 3 | 2 | 27 | 53.65 |
CC12C=COC3CC13OCS2(=O)=O | CC12C=COC3CC31OCS2(=O)=O | false | CC1(C)CCC23CC2CCCC13C | O=S1(=O)COC23CC2OC=CC31 | 202.231 | 44.6378 | 0.2026 | 4 | 0 | 23 | 52.6 |
CNC1=CSC(=O)N1N=CCCN | CNc1csc(=O)n1N=CCCN | false | CCCCCC1C(C)CCC1CC | O=c1[nH]ccs1 | 200.267 | 55.6871 | 0.1342 | 6 | 2 | 25 | 72.41 |
CC1=CC2CC11N=CNC1S2(=O)=O | CC1=CC2CC13N=CNC3S2(=O)=O | false | CC1CC2CC13CCCC3C2(C)C | O=S1(=O)C2C=CC3(C2)N=CNC31 | 198.247 | 49.2285 | -0.1702 | 4 | 1 | 23 | 58.53 |
O=CC=CCC1=CCC2=C1SC=C2 | O=CC=CCC1=CCc2ccsc21 | false | CCCCCC1CCC2CCCC12 | C1=Cc2sccc2C1 | 190.267 | 55.821 | 2.8328 | 2 | 0 | 23 | 17.07 |
CC12CCC(C1)OCS(=O)(=O)OC2 | CC12CCC(C1)OCS(=O)(=O)OC2 | true | CC1(C)CCC2CCC(C)(CC1)C2 | O=S1(=O)COC2CCC(CO1)C2 | 206.263 | 46.5698 | 0.8793 | 4 | 0 | 27 | 52.6 |
CC1=NC2=C(S1)N(C=C)C(O)=C2O | C=Cn1c(O)c(O)c2nc(C)sc21 | false | CCC1C(C)C(C)C2CC(C)CC12 | c1cc2ncsc2[nH]1 | 196.231 | 52.0636 | 1.91792 | 5 | 2 | 21 | 58.28 |
CON=C1C=C(SN1OC)N(C)C | CON=c1cc(N(C)C)sn1OC | false | CCCC1CC(C(C)C)CC1CC | N=c1ccs[nH]1 | 203.267 | 51.712 | 0.1361 | 6 | 0 | 26 | 38.99 |
CCCNCC1=CSC2=C1OCO2 | CCCNCc1csc2c1OCO2 | false | CCCCCC1CCC2CCCC12 | c1cc2c(s1)OCO2 | 199.275 | 52.4397 | 1.9764 | 4 | 1 | 26 | 30.49 |
CCC12C3C4CC1C(C)(C34)S2(=O)=O | CCC12C3C4CC1C(C)(C43)S2(=O)=O | false | CCC12C3C4CC1C(C)(C43)C2(C)C | O=S1(=O)C2C3CC4C2C4C31 | 198.287 | 48.9238 | 1.218 | 2 | 0 | 27 | 34.14 |
CC1C2CC1(N)C1CN(O)C(=S)N21 | CC1C2CC1(N)C1CN(O)C(=S)N21 | true | CC1CC2C(C1C)C1CC2(C)C1C | S=C1NCC2C3CC(C3)N12 | 199.279 | 51.2049 | -0.2338 | 3 | 2 | 26 | 52.73 |
CCC1CC2=NC=C(Cl)C(CO)=C12 | CCC1Cc2ncc(Cl)c(CO)c21 | false | CCC1CC2CCC(C)C(CC)C12 | c1cnc2c(c1)CC2 | 197.665 | 51.9058 | 2.277 | 2 | 1 | 25 | 33.12 |
CC1=COC2=CC(N)CN2C(=S)N1 | CC1=COC2=CC(N)CN2C(=S)N1 | true | CC1CCC2CC(C)CC2C(C)C1 | S=C1NC=COC2=CCCN12 | 197.263 | 53.3401 | 0.2367 | 3 | 2 | 24 | 50.52 |
CNC1C(O)C(CS1(=O)=O)=COC | CNC1C(O)C(=COC)CS1(=O)=O | false | CCCC1CC(C)(C)C(CC)C1C | C=C1CCS(=O)(=O)C1 | 207.251 | 47.7333 | -1.1485 | 5 | 2 | 26 | 75.63 |
NN=C1COC2=CC=CN2S1(=O)=O | NN=C1COc2cccn2S1(=O)=O | false | CCC1CCC2CCCC2C1(C)C | N=C1COc2cccn2S1(=O)=O | 201.207 | 45.8672 | -0.6694 | 6 | 1 | 20 | 86.68 |
O=S1(=O)COC23CCC(O2)C(C1)=C3 | O=S1(=O)COC23C=C(C1)C(CC2)O3 | false | CC1(C)CCC23CCC(C2)C(C1)C3 | O=S1(=O)COC23C=C(C1)C(CC2)O3 | 202.231 | 44.6598 | 0.2042 | 4 | 0 | 23 | 52.6 |
CNC(C)S(=O)(=O)N(C)OCC=O | CNC(C)S(=O)(=O)N(C)OCC=O | true | CCCCC(C)C(C)(C)C(C)CC | 210.255 | 47.2205 | -1.0561 | 5 | 1 | 27 | 75.71 | |
CCC1(C)C(C)N(N)C(=S)NC1=C | C=C1NC(=S)N(N)C(C)C1(C)CC | false | CCC1(C)C(C)CC(C)C(C)C1C | C=C1CCNC(=S)N1 | 199.323 | 58.7601 | 1.3687 | 2 | 2 | 30 | 41.29 |
CC1CC=CN2SC(=O)NC2=NN1 | CC1CC=CN2SC(=O)NC2=NN1 | true | CC1CCCC2CC(C)CC2CC1 | O=C1NC2=NNCCC=CN2S1 | 198.251 | 51.7514 | 0.8263 | 5 | 2 | 23 | 56.73 |
CCC12CC(CC3NC13)N2C(N)=S | CCC12CC(CC3NC31)N2C(N)=S | false | CCC12CC(CC3CC31)C2C(C)C | C1C2CC3NC3C1N2 | 197.307 | 55.3801 | 0.1972 | 2 | 2 | 28 | 51.2 |
CN(C)C(=S)NC(C)=NCCC=O | CC(=NCCC=O)NC(=S)N(C)C | false | CCCCCC(C)CC(C)C(C)C | 201.295 | 58.0777 | 0.4299 | 3 | 1 | 28 | 44.7 | |
CC1C(CN)=C(C)C(=O)NS1(=O)=O | CC1=C(CN)C(C)S(=O)(=O)NC1=O | false | CCC1C(C)C(C)CC(C)(C)C1C | O=C1C=CCS(=O)(=O)N1 | 204.251 | 48.2789 | -0.8903 | 4 | 2 | 25 | 89.26 |
CON=CCCOC1=C(Cl)C=CS1 | CON=CCCOc1sccc1Cl | false | CCCCCCCC1CCCC1C | c1ccsc1 | 219.693 | 54.942 | 2.8026 | 4 | 0 | 23 | 30.82 |
NC1C2NC2(C(O)=O)C2=CSN=C12 | NC1c2nscc2C2(C(=O)O)NC12 | false | CC1C2CCCC2C2(C(C)C)CC12 | c1snc2c1C1NC1C2 | 197.219 | 45.2799 | -0.5918 | 5 | 3 | 20 | 98.15 |
CC#CC#CS(=O)(=O)C(=O)CC=O | CC#CC#CS(=O)(=O)C(=O)CC=O | true | CCCCCC(C)(C)C(C)CCC | 198.199 | 45.8338 | -0.499 | 4 | 0 | 19 | 68.28 | |
NC(C1CCC=C1)C1=CC(=O)SN1 | NC(c1cc(=O)s[nH]1)C1C=CCC1 | false | CC1CCC(C(C)C2CCCC2)C1 | O=c1cc(CC2C=CCC2)[nH]s1 | 196.275 | 53.7321 | 1.4024 | 3 | 2 | 25 | 58.88 |
N1N=C2OC3=CC=C(S3)C=CC1=N2 | C1=Cc2ccc(s2)Oc2n[nH]c1n2 | false | C1CC2CCC(C2)CC2CCC1C2 | C1=Cc2ccc(s2)Oc2n[nH]c1n2 | 191.215 | 49.7037 | 2.1423 | 4 | 1 | 18 | 50.8 |
CC1OC1CC=CN1C=CSC1=N | CC1OC1CC=Cn1ccsc1=N | false | CC1CCCC1CCCC1CC1C | N=c1sccn1C=CCC1CO1 | 196.275 | 52.4457 | 1.67717 | 4 | 1 | 25 | 41.31 |
CCC(NC)C1NS(=O)(=O)NC=C1 | CCC(NC)C1C=CNS(=O)(=O)N1 | false | CCC(CC)C1CCCC(C)(C)C1 | O=S1(=O)NC=CCN1 | 205.283 | 51.2579 | -0.6957 | 3 | 3 | 28 | 70.23 |
NC1CCOS(=O)(=O)CCOC=C1 | NC1C=COCCS(=O)(=O)OCC1 | false | CC1CCCCCC(C)(C)CCC1 | O=S1(=O)CCOC=CCCCO1 | 207.251 | 47.4232 | -0.4059 | 5 | 1 | 26 | 78.62 |
CC1CC2C1C1CC2C2=C1N=NS2 | CC1CC2C3CC(c4nnsc43)C12 | false | CC1CC2C3CC(C4CCCC34)C12 | C1C2c3nnsc3C1C1CCC21 | 192.287 | 50.769 | 2.3948 | 3 | 0 | 25 | 25.78 |
ON=C1C=CC=CC1S(=O)(=O)C#N | N#CS(=O)(=O)C1C=CC=CC1=NO | false | CCC1CCCCC1C(C)(C)CC | N=C1C=CC=CC1 | 198.203 | 45.8223 | 0.20708 | 5 | 1 | 19 | 90.52 |
CC12NCC(=O)C11CCS(=O)(=O)C21 | CC12NCC(=O)C13CCS(=O)(=O)C23 | false | CC1CCC2(C)C3C(C)(C)CCC132 | O=C1CNC2C3C12CCS3(=O)=O | 201.247 | 46.0395 | -0.8955 | 4 | 1 | 24 | 63.24 |
ONC1=NSC2=C1N1C3CCC1C23 | ONc1nsc2c1N1C3CCC1C23 | false | CCC1CCC2C3C4CCC3C4C12 | c1nsc2c1N1C3CCC1C23 | 195.247 | 49.5532 | 1.3924 | 5 | 2 | 22 | 48.39 |
CC1C2=CSN=C2C2OCCC12N | CC1c2csnc2C2OCCC12N | false | CC1C2CCCC2C2CCCC12C | c1snc2c1CC1CCOC21 | 196.275 | 50.7574 | 1.4191 | 4 | 1 | 25 | 48.14 |
CC1C2=CC(=C)CC2C2=C1C=CS2 | C=C1C=C2C(C)c3ccsc3C2C1 | false | CC1CC2C(C)C3CCCC3C2C1 | C=C1C=C2Cc3ccsc3C2C1 | 188.295 | 57.315 | 3.8351 | 1 | 0 | 25 | 0 |
CCC(N)C1=C2C=C(O)SC2=CO1 | CCC(N)c1occ2sc(O)cc12 | false | CCC(C)C1CCC2CC(C)CC21 | c1cc2cocc2s1 | 197.259 | 52.9752 | 2.6097 | 4 | 2 | 24 | 59.39 |
NC(=O)C1C2N1C1(CC1)CS2(=O)=O | NC(=O)C1C2N1C1(CC1)CS2(=O)=O | true | CC(C)C1C2C1C1(CC1)CC2(C)C | O=S1(=O)CC2(CC2)N2CC21 | 202.235 | 44.3612 | -1.557 | 4 | 1 | 23 | 80.24 |
C=C1C(=CC#N)N(CS1(=O)=O)C=N | C=C1C(=CC#N)N(C=N)CS1(=O)=O | false | CCCC1C(CC)CC(C)(C)C1C | C=C1NCS(=O)(=O)C1=C | 197.219 | 47.2455 | 0.20255 | 4 | 1 | 20 | 85.02 |
CNC=NCC(OC)S(=O)(=O)C=C | C=CS(=O)(=O)C(CN=CNC)OC | false | CCCCCC(CC)C(C)(C)CC | 206.267 | 52.3325 | -0.2351 | 4 | 1 | 27 | 67.76 | |
O=S1(=O)OCC2(CC3CC3C12)C#C | C#CC12COS(=O)(=O)C1C1CC1C2 | false | CCC12CCC(C)(C)C1C1CC1C2 | O=S1(=O)OCC2CC3CC3C21 | 198.243 | 46.1398 | 0.3744 | 3 | 0 | 23 | 43.37 |
CNC1=CSC(=O)N1C1(CC1)C#C | C#CC1(n2c(NC)csc2=O)CC1 | false | CCC1CCC(C)C1C1(CC)CC1 | O=c1sccn1C1CC1 | 194.259 | 54.1667 | 1.0738 | 4 | 1 | 23 | 34.03 |
CCC1CN1C=NCC1=NSC=N1 | CCC1CN1C=NCc1ncsn1 | false | CCC1CC1CCCC1CCCC1 | C(=NCc1ncsn1)N1CC1 | 196.279 | 52.89 | 1.1606 | 4 | 0 | 25 | 41.15 |
ON=CC(CC#N)C1=NC=C(O)S1 | N#CCC(C=NO)c1ncc(O)s1 | false | CCCC(CCC)C1CCC(C)C1 | c1cscn1 | 197.219 | 47.0283 | 1.30598 | 6 | 2 | 20 | 89.5 |
O=CC#CC1CC(=O)C2=CSC=C12 | O=CC#CC1CC(=O)c2cscc21 | false | CCCCC1CC(C)C2CCCC12 | O=C1CCc2cscc21 | 190.223 | 49.8475 | 1.6204 | 3 | 0 | 19 | 34.14 |
CNCC(CONS(N)(=O)=O)=CC | CC=C(CNC)CONS(N)(=O)=O | false | CCCC(CC)CCCC(C)(C)C | 209.271 | 49.8786 | -1.1232 | 4 | 3 | 28 | 93.45 | |
CC1=CC(CN1C(N)=S)C(=O)C#C | C#CC(=O)C1C=C(C)N(C(N)=S)C1 | false | CCC(C)C1CC(C)C(C(C)C)C1 | C1=CNCC1 | 194.259 | 54.5784 | 0.2679 | 2 | 1 | 23 | 46.33 |
O=CC12CS(=O)(=O)C(C=C1)C=NO2 | O=CC12C=CC(C=NO1)S(=O)(=O)C2 | false | CCC12CCCC(CC1)C(C)(C)C2 | O=S1(=O)CC2C=CC1C=NO2 | 201.203 | 45.0868 | -0.7067 | 5 | 0 | 20 | 72.8 |
CC1=C(N)SN=C1NC(CN)CO | Cc1c(NC(CN)CO)nsc1N | false | CCC(CC)CC1CCC(C)C1C | c1cnsc1 | 202.283 | 54.8143 | -0.23478 | 6 | 4 | 27 | 97.19 |
S=C1NCC2CC(CCCN2)NN1 | S=C1NCC2CC(CCCN2)NN1 | true | CC1CCC2CCCCC(CC1)C2 | S=C1NCC2CC(CCCN2)NN1 | 200.311 | 56.3018 | -0.5206 | 3 | 4 | 29 | 48.12 |
CCC1=NN(C=CC1=O)C(=S)NC | CCc1nn(C(=S)NC)ccc1=O | false | CCC(C)C1CCC(C)C(CC)C1 | O=c1cc[nH]nc1 | 197.263 | 54.9307 | 0.1581 | 4 | 1 | 24 | 46.92 |
C1CC#CC2=CSC=C2OC=NO1 | C1#Cc2cscc2OC=NOCC1 | false | C1CCCCC2CCCC2CCC1 | C1#Cc2cscc2OC=NOCC1 | 193.227 | 50.886 | 1.842 | 4 | 0 | 20 | 30.82 |
CC1CC2=CCNN2C(=S)NC1=C | C=C1NC(=S)N2NCC=C2CC1C | false | CC1CC(C)C2CCCC2CC1C | C=C1CCC2=CCNN2C(=S)N1 | 195.291 | 56.5794 | 1.1185 | 2 | 2 | 26 | 27.3 |
CC1(CC2=C(O)C=NS2)CCCO1 | CC1(Cc2sncc2O)CCCO1 | false | CC1CCCC1CC1(C)CCCC1 | c1cc(CC2CCCO2)sn1 | 199.275 | 51.0738 | 1.9603 | 4 | 1 | 26 | 42.35 |
CC#CC1CCN1C1=NNSC1=O | CC#CC1CCN1c1n[nH]sc1=O | false | CCCC1CCC1C1CCCC1C | O=c1s[nH]nc1N1CCC1 | 195.247 | 51.9357 | 0.4334 | 4 | 1 | 22 | 48.99 |
OC1C2OC=CCC3=CSC(=C3)C12 | OC1C2OC=CCc3csc(c3)C12 | false | CC1C2CCCCC3CCC(C3)C12 | C1=COC2CC2c2cc(cs2)C1 | 194.255 | 50.7838 | 1.6612 | 3 | 1 | 23 | 29.46 |
CNC1C(O)C1C1(CC1)S(C)(=O)=O | CNC1C(O)C1C1(S(C)(=O)=O)CC1 | false | CCC1C(C)C1C1(C(C)(C)C)CC1 | C1CC1C1CC1 | 205.279 | 49.1533 | -0.8577 | 4 | 2 | 28 | 66.4 |
CN1C(CC2=C1C(Cl)=C(N)O2)=NO | CN1C(=NO)Cc2oc(N)c(Cl)c21 | false | CCC1CC2CC(C)C(C)C2C1C | N=C1Cc2occc2N1 | 201.613 | 49.4589 | 1.2952 | 4 | 2 | 21 | 74.99 |
OC1=C(C=NS1)C1=C(ON=C1)C#N | N#Cc1oncc1-c1cnsc1O | false | CCC1CCCC1C1CCCC1C | c1nocc1-c1cnsc1 | 193.187 | 43.9908 | 1.37538 | 6 | 1 | 16 | 82.94 |
OC1(CC(C=O)C2=C1N=NS2)C#N | N#CC1(O)CC(C=O)c2snnc21 | false | CCC1CC(C)(CC)C2CCCC12 | C1Cc2nnsc2C1 | 195.203 | 42.8408 | -0.06452 | 6 | 1 | 18 | 86.87 |
CNC(=S)NC(=N)NC1CC(C)C1 | CNC(=S)NC(=N)NC1CC(C)C1 | true | CCC(C)CC(C)CC1CC(C)C1 | C1CCC1 | 200.311 | 57.8418 | 0.40317 | 2 | 4 | 29 | 59.94 |
CC(=C)OC(=O)C1=CC(Cl)=C(N)O1 | C=C(C)OC(=O)c1cc(Cl)c(N)o1 | false | CC(C)CC(C)C1CC(C)C(C)C1 | c1ccoc1 | 201.609 | 48.3599 | 2.2056 | 4 | 1 | 21 | 65.46 |
NC1CC2=CSC=C2C11CCC1O | NC1Cc2cscc2C12CCC2O | false | CC1CCC12C(C)CC1CCCC12 | c1scc2c1CCC21CCC1 | 195.287 | 52.9172 | 1.024 | 3 | 2 | 26 | 46.25 |
C=C1CC2NC(=N)C1CNS2(=O)=O | C=C1CC2NC(=N)C1CNS2(=O)=O | true | CC1CC2CC(C)C1CCC2(C)C | C=C1CC2NC(=N)C1CNS2(=O)=O | 201.251 | 48.8199 | -0.61153 | 3 | 3 | 24 | 82.05 |
CC1C2(O)COC3C2C3(O)S1(=O)=O | CC1C2(O)COC3C2C3(O)S1(=O)=O | true | CC1C2(C)CCC3C2C3(C)C1(C)C | O=S1(=O)CC2COC3C2C31 | 206.219 | 41.5114 | -1.7484 | 5 | 2 | 23 | 83.83 |
CCC(C)(CC1=CSN=C1N)C#N | CCC(C)(C#N)Cc1csnc1N | false | CCC(C)(CC)CC1CCCC1C | c1cnsc1 | 195.291 | 54.2414 | 2.20768 | 4 | 1 | 26 | 62.7 |
CNNC(=S)N(C)N(C)CC=CC | CC=CCN(C)N(C)C(=S)NNC | false | CCCCC(C)C(C)C(C)CCC | 202.327 | 60.0004 | 0.35 | 3 | 2 | 31 | 30.54 | |
CC(NC=N)=C1CC2=C(O1)N=NS2 | CC(NC=N)=C1Cc2snnc2O1 | false | CCCC(C)C1CC2CCCC2C1 | C=C1Cc2snnc2O1 | 196.235 | 48.8604 | 0.90117 | 5 | 2 | 21 | 70.89 |
CS(=O)(=O)NC1=CC2C(O)C2C1O | CS(=O)(=O)NC1=CC2C(O)C2C1O | true | CC1C(CC(C)(C)C)CC2C(C)C12 | C1=CC2CC2C1 | 205.235 | 45.0561 | -1.5991 | 4 | 3 | 24 | 86.63 |
CN(C)C1=CC(=O)C(=C)S(=O)(=O)C1 | C=C1C(=O)C=C(N(C)C)CS1(=O)=O | false | CC(C)C1CC(C)C(C)C(C)(C)C1 | C=C1C(=O)C=CCS1(=O)=O | 201.247 | 49.7038 | -0.0569 | 4 | 0 | 24 | 54.45 |
CC(C)S(=O)(=O)C(=O)N1NCC=C1 | CC(C)S(=O)(=O)C(=O)N1C=CCN1 | false | CC(C)C(C)(C)C(C)C1CCCC1 | C1=CNNC1 | 204.251 | 48.4335 | 0.2635 | 4 | 1 | 25 | 66.48 |
CS(=O)(=O)C(=O)C#CC1CC1C#C | C#CC1CC1C#CC(=O)S(C)(=O)=O | false | CCC1CC1CCC(C)C(C)(C)C | C1CC1 | 196.227 | 48.0568 | -0.1697 | 3 | 0 | 21 | 51.21 |
CCCC1=CC(=C(N)S1)C(C)(C)C | CCCc1cc(C(C)(C)C)c(N)s1 | false | CCCC1CC(C)C(C(C)(C)C)C1 | c1ccsc1 | 197.347 | 61.4264 | 3.5803 | 2 | 1 | 32 | 26.02 |
CCC1OC2=C(C=C1C)C(Cl)=CN2 | CCC1Oc2[nH]cc(Cl)c2C=C1C | false | CCC1CC2CCC(C)C2CC1C | C1=Cc2cc[nH]c2OC1 | 197.665 | 54.1607 | 3.2424 | 1 | 1 | 25 | 25.02 |
N=C1SN(C=N1)C1=NCC2COC12 | N=c1ncn(C2=NCC3COC23)s1 | false | CC1CCC(C2CCC3CCC32)C1 | N=c1ncn(C2=NCC3COC23)s1 | 196.235 | 46.8887 | -0.30073 | 6 | 1 | 21 | 63.26 |
NNS(=O)(=O)CC1C2CN1C1CC21 | NNS(=O)(=O)CC1C2CN1C1CC21 | true | CCC(C)(C)CC1C2CC1C1CC12 | C1C2C3CN(C3)C12 | 203.267 | 46.9889 | -1.518 | 4 | 2 | 26 | 75.43 |
NN=C1CS(=O)(=O)NC2=COC=C12 | NN=C1CS(=O)(=O)Nc2cocc21 | false | CCC1CC(C)(C)CC2CCCC12 | N=C1CS(=O)(=O)Nc2cocc21 | 201.207 | 46.8419 | -0.3023 | 5 | 2 | 20 | 97.69 |
OC1CC2ONS(=O)(=O)C3C1NC23 | O=S1(=O)NOC2CC(O)C3NC2C31 | false | CC1CC2CCC(C)(C)C3C1CC23 | O=S1(=O)NOC2CCC3NC2C31 | 206.223 | 42.052 | -2.3068 | 5 | 3 | 23 | 87.66 |
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