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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=C1OC(O)=CN1C1=CC=NS1 | CN=c1oc(O)cn1-c1ccns1 | false | CCC1CC(C)CC1C1CCCC1 | N=c1occn1-c1ccns1 | 197.219 | 46.8588 | 0.7629 | 6 | 1 | 20 | 63.55 |
CC12CC3(C)C1S(=O)(=O)NC3C2N | CC12CC3(C)C(NS(=O)(=O)C13)C2N | false | CC1C2CC(C)(C)C3C1(C)CC23C | O=S1(=O)NC2CC3CC2C31 | 202.279 | 48.4379 | -0.5862 | 3 | 2 | 27 | 72.19 |
CNC(COC(=C)NC(N)=S)C#N | C=C(NC(N)=S)OCC(C#N)NC | false | CCC(CC)CCC(C)CC(C)C | 200.267 | 53.4738 | -0.58102 | 4 | 3 | 25 | 83.1 | |
COC1=CN(N=C1)C1=C(N)SC=C1 | COc1cnn(-c2ccsc2N)c1 | false | CCC1CCC(C2CCCC2C)C1 | c1cnn(-c2ccsc2)c1 | 195.247 | 52.4054 | 1.5246 | 5 | 1 | 22 | 53.07 |
COC1=C(C=CS1)C(C)CC=NO | COc1sccc1C(C)CC=NO | false | CCCCC(C)C1CCCC1CC | c1ccsc1 | 199.275 | 54.1815 | 2.7103 | 4 | 1 | 26 | 41.82 |
ClC1=CSC(=C1)C(=C)C1CC=CC1 | C=C(c1cc(Cl)cs1)C1CC=CC1 | false | CC1CCC(C(C)C2CCCC2)C1 | C=C(c1cccs1)C1CC=CC1 | 210.729 | 60.227 | 4.3809 | 1 | 0 | 24 | 0 |
NC1C(CNS1(=O)=O)=NN=CC=C | C=CC=NN=C1CNS(=O)(=O)C1N | false | CCCCCC1CCC(C)(C)C1C | N=C1CNS(=O)(=O)C1 | 202.239 | 51.0219 | -1.183 | 5 | 2 | 23 | 96.91 |
OC1C=CC(=C1)C1COS(=O)(=O)N1 | O=S1(=O)NC(C2=CC(O)C=C2)CO1 | false | CC1CCC(C2CCC(C)(C)C2)C1 | O=S1(=O)NC(C2=CCC=C2)CO1 | 203.219 | 45.0253 | -0.9233 | 4 | 2 | 22 | 75.63 |
OC1C2NS(=O)(=O)CC(ON=C)C12 | C=NOC1CS(=O)(=O)NC2C(O)C12 | false | CCCC1CC(C)(C)CC2C(C)C12 | O=S1(=O)CCC2CC2N1 | 206.223 | 44.6293 | -1.7205 | 5 | 2 | 23 | 87.99 |
OS(=O)(=O)C1CCC(OCC=C)=C1 | C=CCOC1=CC(S(=O)(=O)O)CC1 | false | CCCCC1CCC(C(C)(C)C)C1 | C1=CCCC1 | 204.247 | 48.8026 | 1.1231 | 3 | 1 | 25 | 63.6 |
NS(=O)(=O)C1OC2C=CC(=C)C2=C1 | C=C1C=CC2OC(S(N)(=O)=O)C=C12 | false | CC1CCC2CC(C(C)(C)C)CC12 | C=C1C=CC2OCC=C12 | 199.231 | 48.1312 | 0.0522 | 3 | 1 | 22 | 69.39 |
NC(=S)N(C=CC=CC=C)C=NO | C=CC=CC=CN(C=NO)C(N)=S | false | CCCCCCC(CCC)C(C)C | 197.263 | 57.3799 | 1.2054 | 3 | 2 | 24 | 61.85 | |
CC(C=CS(=O)(=O)N(N)C=O)C#C | C#CC(C)C=CS(=O)(=O)N(N)C=O | false | CCC(C)CCC(C)(C)C(C)CC | 202.235 | 48.1472 | -0.5687 | 4 | 1 | 23 | 80.47 | |
O=C(C1CNC1C#N)C1=NSC=C1 | N#CC1NCC1C(=O)c1ccsn1 | false | CCC1CCC1C(C)C1CCCC1 | O=C(c1ccsn1)C1CNC1 | 193.231 | 47.3382 | 0.43738 | 5 | 1 | 20 | 65.78 |
NC1=C(C#C)C2=CSC(C#N)=C2N1 | C#Cc1c(N)[nH]c2c(C#N)scc12 | false | CCC1CCC2C(CC)C(C)CC12 | c1cc2cscc2[nH]1 | 187.227 | 53.2381 | 1.66458 | 3 | 2 | 18 | 65.6 |
O=S1(=O)CC23CCC1(C2)OCCN3 | O=S1(=O)CC23CCC1(C2)OCCN3 | true | CC1(C)CC23CCCCC1(CC2)C3 | O=S1(=O)CC23CCC1(C2)OCCN3 | 203.263 | 47.0545 | -0.3464 | 4 | 1 | 26 | 55.4 |
COC(C)C(=O)NCS(=O)(=O)NN | COC(C)C(=O)NCS(=O)(=O)NN | true | CCC(C)C(C)CCC(C)(C)CC | 211.243 | 45.7236 | -2.1119 | 5 | 3 | 26 | 110.52 | |
CCCCC1=CC(N)S(=O)(=O)N1O | CCCCC1=CC(N)S(=O)(=O)N1O | true | CCCCC1CC(C)C(C)(C)C1C | O=S1(=O)CC=CN1 | 206.267 | 48.1287 | 0.3799 | 4 | 2 | 27 | 83.63 |
OCC(OC=O)C1=CCS(=O)(=O)C1 | O=COC(CO)C1=CCS(=O)(=O)C1 | false | CCCC(CC)C1CCC(C)(C)C1 | O=S1(=O)CC=CC1 | 206.219 | 44.7596 | -1.1249 | 5 | 1 | 23 | 80.67 |
CC(C#CC#C)N1CC(=C)NC1=S | C#CC#CC(C)N1CC(=C)NC1=S | false | CCCCC(C)C1CC(C)CC1C | C=C1CNC(=S)N1 | 190.271 | 57.6507 | 0.7153 | 1 | 1 | 23 | 15.27 |
CC1=CSC(CN)=C1C1=CN=NO1 | Cc1csc(CN)c1-c1cnno1 | false | CCC1CCC(C)C1C1CCCC1 | c1cc(-c2cnno2)cs1 | 195.247 | 50.2394 | 1.56522 | 5 | 1 | 22 | 64.94 |
CC1(N)CC1C1NC(=S)NS1(=O)=O | CC1(N)CC1C1NC(=S)NS1(=O)=O | true | CC1CC(C2CC2(C)C)C(C)(C)C1 | O=S1(=O)NC(=S)NC1C1CC1 | 221.307 | 52.2766 | -1.1427 | 4 | 3 | 24 | 84.22 |
CCS(=O)(=O)C(C)=C(N)N=C(C)N | CCS(=O)(=O)C(C)=C(N)N=C(C)N | true | CCC(C)(C)C(C)C(C)CC(C)C | 205.283 | 53.6446 | -0.0541 | 4 | 2 | 28 | 98.54 | |
OCC1OCC(=C)C2=C1NC(=O)S2 | C=C1COC(CO)c2[nH]c(=O)sc21 | false | CCC1CCC(C)C2CC(C)CC12 | C=C1COCc2[nH]c(=O)sc21 | 199.231 | 49.7525 | 0.5132 | 4 | 2 | 22 | 62.32 |
CCNC1C(=O)OC2=CSC(O)=C12 | CCNC1C(=O)Oc2csc(O)c21 | false | CCCC1C(C)CC2CCC(C)C21 | O=C1Cc2cscc2O1 | 199.231 | 48.0365 | 1.0233 | 5 | 2 | 22 | 58.56 |
ClC1=COC=C1OC(=O)NCC=C | C=CCNC(=O)Oc1cocc1Cl | false | CCCCC(C)CC1CCCC1C | c1ccoc1 | 201.609 | 47.9417 | 2.2074 | 3 | 1 | 21 | 51.47 |
CC(C)C(C)C1=C(N=NS1)C1CC1 | CC(C)C(C)c1snnc1C1CC1 | false | CC(C)C(C)C1CCCC1C1CC1 | c1snnc1C1CC1 | 196.319 | 55.137 | 3.175 | 3 | 0 | 29 | 25.78 |
OC12COCC3=C1C(Cl)=C(S3)C2=C | C=C1c2sc3c(c2Cl)C1(O)COC3 | false | CC1C2CC3CCCC(C)(C2C)C31 | C=C1c2cc3c(s2)COCC13 | 214.673 | 51.9158 | 2.1461 | 3 | 1 | 20 | 29.46 |
ON(C=C)C(=S)N1NCC=C1C#C | C#CC1=CCNN1C(=S)N(O)C=C | false | CCC(C)C(C)C1CCCC1CC | C1=CNNC1 | 195.247 | 53.1782 | 0.4433 | 3 | 2 | 22 | 38.74 |
OS(=O)(=O)CC(=C)CC1(CC1)C=C | C=CC1(CC(=C)CS(=O)(=O)O)CC1 | false | CCC1(CC(C)CC(C)(C)C)CC1 | C1CC1 | 202.275 | 52.0366 | 1.7867 | 2 | 1 | 27 | 54.37 |
CC1N=CN2OC3C(CS3(=O)=O)C12 | CC1N=CN2OC3C(CS3(=O)=O)C12 | true | CC1CCC2CC3C(CC3(C)C)C12 | O=S1(=O)CC2C3CN=CN3OC21 | 202.235 | 45.7308 | -0.5967 | 5 | 0 | 23 | 58.97 |
CC1NC2=C(SC=C12)C(C)(O)C=C | C=CC(C)(O)c1scc2c1NC2C | false | CCC(C)(C)C1CCC2C(C)CC21 | c1scc2c1CN2 | 195.287 | 56.1245 | 2.6281 | 3 | 2 | 26 | 32.26 |
CS(=O)(=O)CC1=CC(O)C(O)CO1 | CS(=O)(=O)CC1=CC(O)C(O)CO1 | true | CC1CCC(CC(C)(C)C)CC1C | C1=COCCC1 | 208.235 | 45.7594 | -1.3331 | 5 | 2 | 25 | 83.83 |
CC(CC=C)=C1CCON1C(N)=S | C=CCC(C)=C1CCON1C(N)=S | false | CCCC(C)C1CCCC1C(C)C | C=C1CCON1 | 198.291 | 56.7074 | 1.7174 | 2 | 1 | 27 | 38.49 |
CCC(C)S(=O)(=O)C1ON=C(C)O1 | CCC(C)S(=O)(=O)C1ON=C(C)O1 | true | CCC(C)C(C)(C)C1CCC(C)C1 | C1=NOCO1 | 207.251 | 47.7398 | 0.8635 | 5 | 0 | 26 | 64.96 |
CC1=COCCC2=C1SN=C2C#N | CC1=COCCc2c(C#N)nsc21 | false | CCC1CCC2C(C)CCCCC12 | C1=Cc2sncc2CCO1 | 192.243 | 50.136 | 1.94828 | 4 | 0 | 21 | 45.91 |
CCN(CC)C(=S)N1N=CSC1=O | CCN(CC)C(=S)n1ncsc1=O | false | CCC(CC)C(C)C1CCCC1C | O=c1[nH]ncs1 | 217.319 | 57.291 | 0.7796 | 5 | 0 | 24 | 38.13 |
CC=NN(C)S(=O)(=O)NC=CC#C | C#CC=CNS(=O)(=O)N(C)N=CC | false | CCCCCC(C)(C)C(C)CCC | 201.251 | 51.9575 | -0.0948 | 3 | 1 | 24 | 61.77 | |
CC1=C(N)N(CC(=C)C#C)C(=N)S1 | C#CC(=C)Cn1c(N)c(C)sc1=N | false | CCC(C)CC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 193.275 | 55.2861 | 1.10909 | 4 | 2 | 24 | 54.8 |
N=C1NCC2C(O1)C2C1=CSC=C1 | N=C1NCC2C(O1)C2c1ccsc1 | false | CC1CCC2C(C1)C2C1CCCC1 | N=C1NCC2C(O1)C2c1ccsc1 | 194.259 | 51.1524 | 1.38467 | 3 | 2 | 23 | 45.11 |
C1C(C1C1=NC=CO1)C1=CC=CS1 | c1csc(C2CC2c2ncco2)c1 | false | C1CCC(C2CC2C2CCCC2)C1 | c1csc(C2CC2c2ncco2)c1 | 191.255 | 50.921 | 3.0072 | 3 | 0 | 22 | 26.03 |
CC(C)(C)OCC=CC1=CSC=N1 | CC(C)(C)OCC=Cc1cscn1 | false | CC(C)(C)CCCCC1CCCC1 | c1cscn1 | 197.303 | 56.853 | 2.9714 | 3 | 0 | 28 | 22.12 |
ONC1=NSC2=C1C1(CC2O1)C=O | O=CC12CC(O1)c1snc(NO)c12 | false | CCC1CCC2C3CC(CC)(C3)C12 | c1nsc2c1C1CC2O1 | 198.203 | 43.7082 | 0.8134 | 6 | 2 | 19 | 71.45 |
CCC1CC2=C(SC=C2C)C1(C)N | CCC1Cc2c(C)csc2C1(C)N | false | CCC1CC2C(C)CCC2C1(C)C | c1cc2c(s1)CCC2 | 195.331 | 58.0804 | 2.81272 | 2 | 1 | 30 | 26.02 |
CC1CC1C1C(N)CNNS1(=O)=O | CC1CC1C1C(N)CNNS1(=O)=O | true | CC1CC1C1C(C)CCCC1(C)C | O=S1(=O)NNCCC1C1CC1 | 205.283 | 49.0926 | -1.2241 | 4 | 3 | 28 | 84.22 |
CCC1(O)CC1S(=O)(=O)C(C)=CN | CCC1(O)CC1S(=O)(=O)C(C)=CN | true | CCC(C)C(C)(C)C1CC1(C)CC | C1CC1 | 205.279 | 50.51 | 0.1346 | 4 | 2 | 28 | 80.39 |
COC1=C(N)SC(=N1)N1C=CC=N1 | COc1nc(-n2cccn2)sc1N | false | CCC1CC(C2CCCC2)CC1C | c1cnn(-c2nccs2)c1 | 196.235 | 50.2004 | 0.9196 | 6 | 1 | 21 | 65.96 |
CCC(CN)OC1=C(C)OC=C1Cl | CCC(CN)Oc1c(Cl)coc1C | false | CCC(CC)CC1C(C)CCC1C | c1ccoc1 | 203.669 | 52.2164 | 2.35752 | 3 | 1 | 27 | 48.39 |
CNNS(=O)(=O)C(C)C(O)CCN | CNNS(=O)(=O)C(C)C(O)CCN | true | CCCC(C)C(C)C(C)(C)CCC | 211.287 | 50.2554 | -1.8616 | 5 | 4 | 30 | 104.45 | |
NC1=C(CO)C(Cl)=C(CCC#C)O1 | C#CCCc1oc(N)c(CO)c1Cl | false | CCCCC1CC(C)C(CC)C1C | c1ccoc1 | 199.637 | 51.2072 | 1.5733 | 3 | 2 | 23 | 59.39 |
CN1C(=S)NC=C(C)C1(CO)C=O | CC1=CNC(=S)N(C)C1(C=O)CO | false | CCC1(CC)C(C)CCC(C)C1C | S=C1NC=CCN1 | 200.263 | 53.1345 | -0.3599 | 3 | 2 | 25 | 52.57 |
CC(CC1CN(C1)S(C)(=O)=O)C#C | C#CC(C)CC1CN(S(C)(=O)=O)C1 | false | CCC(C)CC1CC(C(C)(C)C)C1 | C1CNC1 | 201.291 | 52.5208 | 0.5372 | 2 | 0 | 28 | 37.38 |
CC(C(N)=N)=C(N)C1=CC(Cl)=CN1 | CC(C(=N)N)=C(N)c1cc(Cl)c[nH]1 | false | CC1CCC(C(C)C(C)C(C)C)C1 | c1cc[nH]c1 | 198.657 | 54.4982 | 1.29377 | 2 | 4 | 24 | 91.68 |
NC1C2NC(=S)N3C(=S)NCCC123 | NC1C2NC(=S)N3C(=S)NCCC123 | true | CC1CCCC23C(C)C2CC(C)C13 | S=C1NCCC23CC2NC(=S)N13 | 214.319 | 57.2848 | -1.097 | 3 | 3 | 23 | 53.32 |
CC1=C(N=C(O1)C=C)S(=O)(=O)C#C | C#CS(=O)(=O)c1nc(C=C)oc1C | false | CCC1CC(C)C(C(C)(C)CC)C1 | c1cocn1 | 197.215 | 47.3498 | 0.99042 | 4 | 0 | 20 | 60.17 |
O=C1OCC2CC2CC2=C1N=NS2 | O=C1OCC2CC2Cc2snnc21 | false | CC1CCC2CC2CC2CCCC12 | O=C1OCC2CC2Cc2snnc21 | 196.231 | 45.4925 | 0.8871 | 5 | 0 | 21 | 52.08 |
CNC1=C(N=C(C)S1)C(C)(C)NC | CNc1sc(C)nc1C(C)(C)NC | false | CCC1CC(C)CC1C(C)(C)CC | c1cscn1 | 199.323 | 58.4834 | 1.94772 | 4 | 2 | 30 | 36.95 |
O=S1(=O)C2NC2CCCC1CC#C | C#CCC1CCCC2NC2S1(=O)=O | false | CCCC1CCCC2CC2C1(C)C | O=S1(=O)CCCCC2NC21 | 199.275 | 50.7205 | 0.2749 | 3 | 1 | 26 | 56.08 |
O=C1COS(=O)(=O)C2NCCC2C1 | O=C1COS(=O)(=O)C2NCCC2C1 | true | CC1CCC(C)(C)C2CCCC2C1 | O=C1COS(=O)(=O)C2NCCC2C1 | 205.235 | 44.3935 | -0.7588 | 5 | 1 | 24 | 72.47 |
CNN=C1NC(CO)C(C)S1(=O)=O | CNN=C1NC(CO)C(C)S1(=O)=O | true | CCCC1CC(CC)C(C)C1(C)C | N=C1NCCS1(=O)=O | 207.255 | 48.886 | -1.7558 | 5 | 3 | 26 | 90.79 |
CC12NC1C=NNS(=O)(=O)C2CN | CC12NC1C=NNS(=O)(=O)C2CN | true | CCC1C(C)(C)CCCC2CC21C | O=S1(=O)CC2NC2C=NN1 | 204.255 | 48.7186 | -2.037 | 5 | 3 | 25 | 106.49 |
COC1=NC2(COS2(=O)=O)C(=N)N1 | COC1=NC2(COS2(=O)=O)C(=N)N1 | true | CCC1CC(C)C2(CCC2(C)C)C1 | N=C1NC=NC12COS2(=O)=O | 205.195 | 42.9092 | -1.37443 | 6 | 2 | 20 | 100.84 |
CN1N=CC2CC3=C(C12)C(N)=CS3 | CN1N=CC2Cc3scc(N)c3C21 | false | CC1CCC2CC3CCC(C)C3C12 | C1=NNC2c3ccsc3CC12 | 193.275 | 54.9214 | 1.4749 | 4 | 1 | 24 | 41.62 |
CC(N)(C1CC1N)C1=NNC=C1Cl | CC(N)(c1n[nH]cc1Cl)C1CC1N | false | CC1CCCC1C(C)(C)C1CC1C | c1cc(CC2CC2)n[nH]1 | 200.673 | 51.2195 | 0.5842 | 3 | 3 | 26 | 80.72 |
CN1NC(C=O)C(C)=CN(O)C1=S | CC1=CN(O)C(=S)N(C)NC1C=O | false | CCC1CC(C)C(C)C(C)CC1C | S=C1NC=CCNN1 | 201.251 | 50.7312 | -0.1162 | 4 | 2 | 24 | 55.81 |
CCC1NC(=S)N(CC=O)C11CC1 | CCC1NC(=S)N(CC=O)C12CC2 | false | CCCC1C(C)CC(CC)C12CC2 | S=C1NCC2(CC2)N1 | 198.291 | 54.5477 | 0.6866 | 2 | 1 | 27 | 32.34 |
CC=C(CCS(N)(=O)=O)OCC=C | C=CCOC(=CC)CCS(N)(=O)=O | false | CCCCC(CC)CCC(C)(C)C | 205.279 | 52.4972 | 0.7714 | 3 | 1 | 28 | 69.39 | |
CC1=CN(C=C1Cl)C1=CCCC1O | Cc1cn(C2=CCCC2O)cc1Cl | false | CC1CC(C2CCCC2C)CC1C | C1=C(n2cccc2)CCC1 | 197.665 | 53.6928 | 2.44552 | 2 | 1 | 25 | 25.16 |
CNC(=S)N1C(CN=C1C#C)C=O | C#CC1=NCC(C=O)N1C(=S)NC | false | CCC(C)C1C(CC)CCC1CC | C1=NCCN1 | 195.247 | 54.4837 | -0.5945 | 3 | 1 | 22 | 44.7 |
O=CNC(C#N)C1=NSC=C1C#N | N#Cc1csnc1C(C#N)NC=O | false | CCCC(CC)C1CCCC1CC | c1cnsc1 | 192.203 | 44.3827 | 0.32546 | 5 | 1 | 17 | 89.57 |
CCC1=C(O)N(SC1=O)C1COC1 | CCc1c(O)n(C2COC2)sc1=O | false | CCC1C(C)CC(C2CCC2)C1C | O=c1ccn(C2COC2)s1 | 201.247 | 49.4778 | 0.7491 | 5 | 1 | 24 | 51.46 |
CCC1NC2=C(C=C1)C(OC)=NS2 | CCC1C=Cc2c(OC)nsc2N1 | false | CCC1CCC2C(CC)CCC2C1 | C1=Cc2cnsc2NC1 | 196.275 | 55.4017 | 2.369 | 4 | 1 | 25 | 34.15 |
NC(CC1CO1)C1=CSC(=N1)C#C | C#Cc1nc(C(N)CC2CO2)cs1 | false | CCC1CCC(C(C)CC2CC2)C1 | c1nc(CCC2CO2)cs1 | 194.259 | 51.3344 | 0.9131 | 4 | 1 | 23 | 51.44 |
CCC(=C)C1=NCS(=O)(=O)NN1C | C=C(CC)C1=NCS(=O)(=O)NN1C | false | CCC(C)C1CCC(C)(C)CC1C | O=S1(=O)CN=CNN1 | 203.267 | 51.5515 | 0.0884 | 4 | 1 | 26 | 61.77 |
CS(=O)(=O)C1COCC(C1)C(N)=O | CS(=O)(=O)C1COCC(C(N)=O)C1 | false | CC(C)C1CCCC(C(C)(C)C)C1 | C1CCOCC1 | 207.251 | 46.7522 | -1.0786 | 4 | 1 | 26 | 86.46 |
C1NC2=C3N(OC4=CSC=C34)C=C12 | c1scc2c1on1cc3c(c21)NC3 | false | C1CC2CC3CC4CCC4C3C2C1 | c1scc2c1on1cc3c(c21)NC3 | 190.227 | 52.3727 | 2.6725 | 4 | 1 | 19 | 29.58 |
CCC1=C2SN=C(C3CN3)C2=NS1 | CCc1snc2c(C3CN3)nsc12 | false | CCC1CCC2C1CCC2C1CC1 | c1snc2c(C3CN3)nsc12 | 211.315 | 55.4137 | 1.9595 | 5 | 1 | 22 | 47.72 |
COC(CC=O)S(=O)(=O)C(C)C#C | C#CC(C)S(=O)(=O)C(CC=O)OC | false | CCCC(CC)C(C)(C)C(C)CC | 204.247 | 48.6928 | -0.0156 | 4 | 0 | 25 | 60.44 | |
CC(CNN=C1SN(O)C=C1)C#C | C#CC(C)CNN=c1ccn(O)s1 | false | CCC(C)CCCC1CCC(C)C1 | N=c1cc[nH]s1 | 197.263 | 51.0562 | 0.4615 | 5 | 2 | 24 | 49.55 |
CC=CC1=CC(=O)NS(=O)(=O)CC1 | CC=CC1=CC(=O)NS(=O)(=O)CC1 | true | CCCC1CCC(C)(C)CC(C)C1 | O=C1C=CCCS(=O)(=O)N1 | 201.247 | 49.4435 | 0.3386 | 3 | 1 | 24 | 63.24 |
NCC(NC=O)C1=CC(C=C)=NS1 | C=Cc1cc(C(CN)NC=O)sn1 | false | CCCC(CC)C1CCC(CC)C1 | c1cnsc1 | 197.263 | 53.2001 | 0.5319 | 4 | 2 | 24 | 68.01 |
CC(C#C)C1=C(Cl)C(=NN)N(O)O1 | C#CC(C)c1on(O)c(=NN)c1Cl | false | CCC(C)C1CC(C)C(CC)C1C | N=c1cco[nH]1 | 201.613 | 45.8909 | 0.4829 | 5 | 2 | 21 | 76.68 |
OC1CCC(C1=C)C1=C(O)C=NS1 | C=C1C(O)CCC1c1sncc1O | false | CC1CCC(C2CCCC2C)C1C | C=C1CCCC1c1ccns1 | 197.259 | 50.9006 | 1.6432 | 4 | 2 | 24 | 53.35 |
ClC1=C(SC=C1C=C)C1=CSN=N1 | C=Cc1csc(-c2csnn2)c1Cl | false | CCC1CCC(C2CCCC2)C1C | c1csc(-c2csnn2)c1 | 228.729 | 58.323 | 3.563 | 4 | 0 | 18 | 25.78 |
NC1C2CC2C2C3ONS(=O)(=O)C123 | NC1C2CC2C2C3ONS(=O)(=O)C132 | false | CC1C2CC2C2C3CCC(C)(C)C132 | O=S1(=O)NOC2C3C4CC4CC231 | 202.235 | 42.7219 | -1.4348 | 4 | 2 | 23 | 81.42 |
NNS(=O)(=O)C1CCC(=C)CCN1 | C=C1CCNC(S(=O)(=O)NN)CC1 | false | CCC(C)(C)C1CCCC(C)CC1 | C=C1CCCNCC1 | 205.283 | 51.0246 | -0.5647 | 4 | 3 | 28 | 84.22 |
C=CC(=C)N(N=C)C(=S)N1CCC1 | C=CC(=C)N(N=C)C(=S)N1CCC1 | true | CCC(C)C(CC)C(C)C1CCC1 | C1CNC1 | 195.291 | 59.513 | 1.5943 | 2 | 0 | 26 | 18.84 |
CON1C=NC2CC2C2CN2C1=S | CON1C=NC2CC2C2CN2C1=S | true | CCC1CCC2CC2C2CC2C1C | S=C1NC=NC2CC2C2CN12 | 197.263 | 52.327 | 0.2493 | 3 | 0 | 24 | 27.84 |
CC(=O)C1=CSC(O1)=NN=CC=C | C=CC=NN=c1oc(C(C)=O)cs1 | false | CCCCCC1CCC(C(C)C)C1 | N=c1occs1 | 196.231 | 50.8415 | 1.6162 | 5 | 0 | 21 | 54.93 |
CC(O)C1=C(CNN=C)NC=C1Cl | C=NNCc1[nH]cc(Cl)c1C(C)O | false | CCCCC1CCC(C)C1C(C)C | c1cc[nH]c1 | 201.657 | 52.8252 | 1.4266 | 3 | 3 | 25 | 60.41 |
CC(C)N1CC2=C(OC1=O)SC=N2 | CC(C)N1Cc2ncsc2OC1=O | false | CC(C)C1CC2CCCC2CC1C | O=C1NCc2ncsc2O1 | 198.247 | 48.817 | 1.8659 | 4 | 0 | 23 | 42.43 |
CC1COC(=C)C11CN(O)S1(=O)=O | C=C1OCC(C)C12CN(O)S2(=O)=O | false | CC1CC2(C(C)CCC2C)C1(C)C | C=C1OCCC12CNS2(=O)=O | 205.235 | 44.3993 | -0.0602 | 4 | 1 | 24 | 66.84 |
CC1=C2NCCOC(=N)NC(S2)=C1 | Cc1cc2sc1NCCOC(=N)N2 | false | CC1CCCCC2CC(C1)CC2C | N=C1Nc2ccc(s2)NCCO1 | 197.263 | 54.8471 | 1.84529 | 4 | 3 | 24 | 57.14 |
O=CCN(CC1=CSNC1=O)C=O | O=CCN(C=O)Cc1cs[nH]c1=O | false | CCCC(CC)CC1CCCC1C | O=c1ccs[nH]1 | 200.219 | 47.4777 | -0.4063 | 4 | 1 | 21 | 70.24 |
CC(=N)N=C(C=C)N(C=O)C(N)=S | C=CC(=NC(C)=N)N(C=O)C(N)=S | false | CCC(CC(C)C)C(CC)C(C)C | 198.251 | 55.7211 | 0.27007 | 3 | 2 | 23 | 82.54 | |
COC1=C(C)S(=O)(=O)C=C1C(C)=C | C=C(C)C1=CS(=O)(=O)C(C)=C1OC | false | CCC1C(C(C)C)CC(C)(C)C1C | O=S1(=O)C=CC=C1 | 200.259 | 51.5258 | 1.7527 | 3 | 0 | 25 | 43.37 |
NC(=S)NC1C(O)C(=C)OC1C#N | C=C1OC(C#N)C(NC(N)=S)C1O | false | CCC1CC(C)C(C)C1CC(C)C | C=C1CCCO1 | 199.235 | 49.3419 | -1.01482 | 4 | 3 | 22 | 91.3 |
CC12NC3C(OS1(=O)=O)C=CC23O | CC12NC3C(C=CC31O)OS2(=O)=O | false | CC1(C)CC2CCC3(C)C2CC13C | O=S1(=O)OC2C=CC3C2NC31 | 203.219 | 43.2113 | -1.2961 | 5 | 2 | 22 | 75.63 |
OC1C(C=C)C1N1CC(=C)NC1=S | C=CC1C(O)C1N1CC(=C)NC1=S | false | CCC1C(C)C1C1CC(C)CC1C | C=C1CN(C2CC2)C(=S)N1 | 196.275 | 55.0615 | 0.2355 | 2 | 2 | 25 | 35.5 |
CCC(C=C)=NN1C=C(N)SC1=O | C=CC(CC)=Nn1cc(N)sc1=O | false | CCC(CC)CC1CC(C)CC1C | O=c1[nH]ccs1 | 197.263 | 56.3124 | 1.2921 | 5 | 1 | 24 | 60.38 |
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