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=NN1C2=C(Cl)C(Cl)=C1COC2 | CC=Nn1c2c(Cl)c(Cl)c1COC2 | false | CCCC1C2CCCC1C(C)C2C | c1cc2[nH]c1COC2 | 219.071 | 52.509 | 2.6789 | 3 | 0 | 21 | 26.52 |
CC1(C)CN1CC1COS(=O)(=O)C1 | CC1(C)CN1CC1COS(=O)(=O)C1 | true | CC1(C)CCC(CC2CC2(C)C)C1 | O=S1(=O)CC(CN2CC2)CO1 | 205.279 | 48.8808 | 0.0568 | 4 | 0 | 28 | 46.38 |
NN1C2=NS(=O)(=O)C=C2C=CC1=C | C=C1C=CC2=CS(=O)(=O)N=C2N1N | false | CC1CCC2CC(C)(C)CC2C1C | C=C1C=CC2=CS(=O)(=O)N=C2N1 | 197.219 | 48.7442 | -0.1286 | 4 | 1 | 20 | 75.76 |
CC1=NC(=N)C=C(CC#C)S1(=O)=O | C#CCC1=CC(=N)N=C(C)S1(=O)=O | false | CCCC1CC(C)CC(C)C1(C)C | N=C1C=CS(=O)(=O)C=N1 | 196.231 | 51.2885 | 0.71767 | 3 | 1 | 21 | 70.35 |
OCC1NCC2=C1SC(=O)N2N=C | C=Nn1c2c(sc1=O)C(CO)NC2 | false | CCC1CCC2C(CC)C(C)CC12 | O=c1[nH]c2c(s1)CNC2 | 199.235 | 50.1925 | -0.4899 | 6 | 2 | 22 | 66.62 |
CCC(=C)C1=C2ONC=NC2=CS1 | C=C(CC)c1scc2c1ONC=N2 | false | CCC(C)C1CCC2CCCCC21 | C1=Nc2cscc2ON1 | 194.259 | 55.5597 | 2.7281 | 4 | 1 | 23 | 33.62 |
C#CC1=CSC(=C1)C1=NOCCO1 | C#Cc1csc(C2=NOCCO2)c1 | false | CCC1CCC(C2CCCCC2)C1 | c1csc(C2=NOCCO2)c1 | 193.227 | 50.695 | 1.4378 | 4 | 0 | 20 | 30.82 |
CC1C2(CS(=O)(=O)C2)C=CC1(C)C | CC1C(C)(C)C=CC12CS(=O)(=O)C2 | false | CC1C(C)(C)CCC12CC(C)(C)C2 | O=S1(=O)CC2(C=CCC2)C1 | 200.303 | 53.1718 | 1.6333 | 2 | 0 | 29 | 34.14 |
CC(=CN(O)C(N)=S)C(C)(C)CO | CC(=CN(O)C(N)=S)C(C)(C)CO | true | CCC(C)(C)C(C)CC(C)C(C)C | 204.295 | 55.0347 | 0.8435 | 3 | 3 | 29 | 69.72 |
|
CN1C=C(Cl)C(CC=CC(C)=O)=N1 | CC(=O)C=CCc1nn(C)cc1Cl | false | CC(C)CCCC1CC(C)CC1C | c1cn[nH]c1 | 198.653 | 51.743 | 1.7612 | 3 | 0 | 24 | 34.89 |
CCCC(OC1=CSN=C1)C(C)C | CCCC(Oc1cnsc1)C(C)C | false | CCCC(CC1CCCC1)C(C)C | c1cnsc1 | 199.319 | 56.276 | 3.3466 | 3 | 0 | 30 | 22.12 |
CC1(N)CC=CCCC2=C1C=CS2 | CC1(N)CC=CCCc2sccc21 | false | CC1(C)CCCCCC2CCCC21 | C1=CCCc2sccc2CC1 | 193.315 | 57.9364 | 2.8145 | 2 | 1 | 28 | 26.02 |
CC1CCC=NNCCCS1(=O)=O | CC1CCC=NNCCCS1(=O)=O | true | CC1CCCCCCCCC1(C)C | O=S1(=O)CCCC=NNCCC1 | 204.295 | 53.5945 | 0.549 | 4 | 1 | 29 | 58.53 |
CS(=O)(=O)C(=C)C=C1COCC=C1 | C=C(C=C1C=CCOC1)S(C)(=O)=O | false | CC(CC1CCCCC1)C(C)(C)C | C=C1C=CCOC1 | 200.259 | 52.0258 | 1.0575 | 3 | 0 | 25 | 43.37 |
CNC1=C(SC2=C1OC(N)=N2)C#N | CNc1c(C#N)sc2nc(N)oc12 | false | CCC1CC2CC(C)CC2C1CC | c1nc2sccc2o1 | 194.219 | 50.5601 | 1.38488 | 6 | 2 | 19 | 87.87 |
NC(N)=C1CN=C(NS1(=O)=O)C=C | C=CC1=NCC(=C(N)N)S(=O)(=O)N1 | false | CCC1CCC(C(C)C)C(C)(C)C1 | C=C1CN=CNS1(=O)=O | 202.239 | 49.9553 | -1.4096 | 5 | 3 | 23 | 110.57 |
OC1C2CC2C(=CC1=O)S(O)(=O)=O | O=C1C=C(S(=O)(=O)O)C2CC2C1O | false | CC1CC(C(C)(C)C)C2CC2C1C | O=C1C=CC2CC2C1 | 204.203 | 42.2424 | -0.6622 | 4 | 2 | 21 | 91.67 |
CC1=CC2=C(C1)C(N)C1=C2SN=N1 | CC1=CC2=C(C1)C(N)c1nnsc12 | false | CC1CC2C(C)C3CCCC3C2C1 | C1=CC2=C(C1)Cc1nnsc12 | 191.259 | 52.1314 | 1.6551 | 4 | 1 | 22 | 51.8 |
CCC1CN=C(N1)C1=NC(C)=CS1 | CCC1CN=C(c2nc(C)cs2)N1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1csc(C2=NCCN2)n1 | 195.291 | 55.4697 | 1.57992 | 4 | 1 | 26 | 37.28 |
CC1=C(C=CS1)N1C2CCCCC12 | Cc1sccc1N1C2CCCCC21 | false | CC1CCCC1C1C2CCCCC21 | c1cc(N2C3CCCCC32)cs1 | 193.315 | 57.579 | 3.18772 | 2 | 0 | 28 | 3.01 |
CNC1=CC(C=C(C)C)=C(S1)C#C | C#Cc1sc(NC)cc1C=C(C)C | false | CCC1CC(CC)C(CC(C)C)C1 | c1ccsc1 | 191.299 | 61.1257 | 3.1943 | 2 | 1 | 26 | 12.03 |
NN=C1CCCC(=CN1)S(N)(=O)=O | NN=C1CCCC(S(N)(=O)=O)=CN1 | false | CCC1CCCC(C(C)(C)C)CC1 | N=C1CCCC=CN1 | 204.255 | 49.7993 | -0.838 | 4 | 3 | 25 | 110.57 |
CC12CCOCOC1CNS2(=O)=O | CC12CCOCOC1CNS2(=O)=O | true | CC1(C)CCC2CCCCCC21C | O=S1(=O)NCC2OCOCCC21 | 207.251 | 45.6365 | -0.5589 | 4 | 1 | 26 | 64.63 |
CC=C1CCCNN(C=N)S1(=O)=O | CC=C1CCCNN(C=N)S1(=O)=O | true | CCC1CCCCC(CC)C1(C)C | C=C1CCCNNS1(=O)=O | 203.267 | 50.5362 | 0.42747 | 4 | 2 | 26 | 73.26 |
CN1C(=S)NN=CCC11CC1(C)O | CN1C(=S)NN=CCC12CC2(C)O | false | CC1CCCCC2(CC2(C)C)C1C | S=C1NN=CCC2(CC2)N1 | 199.279 | 54.5775 | 0.0757 | 3 | 2 | 26 | 47.86 |
CN1C(=N)C2(CO)CCON2C1=S | CN1C(=N)C2(CO)CCON2C1=S | true | CCC12CCCC1C(C)C(C)C2C | N=C1NC(=S)N2OCCC12 | 201.251 | 50.3125 | -0.43763 | 4 | 2 | 24 | 59.79 |
CC(=N)N1CC2=CC=C(O)C(Cl)=C12 | CC(=N)N1Cc2ccc(O)c(Cl)c21 | false | CC(C)C1CC2CCC(C)C(C)C21 | c1ccc2c(c1)CN2 | 196.637 | 52.7005 | 2.36277 | 2 | 2 | 22 | 47.32 |
CC(C=O)N1C(C)CN=CNC1=S | CC(C=O)N1C(=S)NC=NCC1C | false | CCC(C)C1C(C)CCCCC1C | S=C1NC=NCCN1 | 199.279 | 55.9197 | 0.1807 | 3 | 1 | 26 | 44.7 |
CNCC1=C2OC(=C)CN2C=C1Cl | C=C1Cn2cc(Cl)c(CNC)c2O1 | false | CCCC1C(C)CC2CC(C)CC21 | C=C1Cn2cccc2O1 | 198.653 | 51.9737 | 1.767 | 3 | 1 | 24 | 26.19 |
O=C1NOC(=O)C1=CC1=CN=CS1 | O=C1NOC(=O)C1=Cc1cncs1 | false | CC1CCC(C)C1CC1CCCC1 | O=C1NOC(=O)C1=Cc1cncs1 | 196.187 | 44.3257 | 0.1145 | 5 | 1 | 17 | 68.29 |
CC1NC2(C)C3CN(C3)C2S1(=O)=O | CC1NC2(C)C3CN(C3)C2S1(=O)=O | true | CC1CC2(C)C3CC(C3)C2C1(C)C | O=S1(=O)CNC2C3CN(C3)C21 | 202.279 | 48.7735 | -0.6194 | 4 | 1 | 27 | 49.41 |
N=C1NNC23CNS(=O)(=O)CC2C13 | N=C1NNC23CNS(=O)(=O)CC2C13 | true | CC1CCC23CCC(C)(C)CC2C13 | N=C1NNC23CNS(=O)(=O)CC2C13 | 202.239 | 45.4986 | -2.01073 | 4 | 4 | 23 | 94.08 |
CC12CNC1C(=O)C1=C(N)SC=C21 | CC12CNC1C(=O)c1c2csc1N | false | CC1CCC2C1C(C)C1CCC12C | O=C1c2cscc2C2CNC12 | 194.259 | 52.2046 | 0.7561 | 4 | 2 | 23 | 55.12 |
CC#CC(C)(NC(=S)N(C)N)C#C | C#CC(C)(C#CC)NC(=S)N(C)N | false | CCCC(C)(CC)CC(C)C(C)C | 195.291 | 58.3721 | 0.0816 | 2 | 2 | 26 | 41.29 |
|
CCOC1=NSC(N=CNC)=C1N | CCOc1nsc(N=CNC)c1N | false | CCCCC1CCC(CCC)C1C | c1cnsc1 | 200.267 | 54.9071 | 1.0032 | 5 | 2 | 25 | 72.53 |
NC(=S)NCC=CCC(O)C1CN1 | NC(=S)NCC=CCC(O)C1CN1 | true | CC(C)CCCCCC(C)C1CC1 | C1CN1 | 201.295 | 56.3426 | -0.9014 | 3 | 4 | 28 | 80.22 |
CC(=CCC(N)CN)C1=CC=CS1 | CC(=CCC(N)CN)c1cccs1 | false | CCC(C)CCC(C)C1CCCC1 | c1ccsc1 | 196.319 | 59.6168 | 1.8275 | 3 | 2 | 29 | 52.04 |
NCC(C=C)=C(C=C)C1=NSN=C1 | C=CC(CN)=C(C=C)c1cnsn1 | false | CCC(CC)C(CC)C1CCCC1 | c1cnsn1 | 193.275 | 56.2774 | 1.6224 | 4 | 1 | 24 | 51.8 |
O=C1CCC=CN2SC=NC2=NO1 | O=C1CCC=CN2SC=NC2=NO1 | true | CC1CCCCC2CCCC2CC1 | O=C1CCC=CN2SC=NC2=NO1 | 197.219 | 49.823 | 1.1002 | 6 | 0 | 20 | 54.26 |
CS(=O)(=O)C1OCON=C1C1CC1 | CS(=O)(=O)C1OCON=C1C1CC1 | true | CC(C)(C)C1CCCCC1C1CC1 | C1OCC(C2CC2)=NO1 | 205.235 | 45.8278 | 0.1274 | 5 | 0 | 24 | 64.96 |
CS(=O)(=O)NC=CC1OCC1CN | CS(=O)(=O)NC=CC1OCC1CN | true | CCC1CCC1CCCC(C)(C)C | C1COC1 | 206.267 | 49.4039 | -0.977 | 4 | 2 | 27 | 81.42 |
CC(NS(=O)(=O)NOC(C)=O)C#C | C#CC(C)NS(=O)(=O)NOC(C)=O | false | CCC(C)CC(C)(C)CCC(C)C | 206.223 | 45.2522 | -1.0898 | 4 | 2 | 23 | 84.5 |
|
CC(=C)C(C)=CN(CC#N)C(N)=S | C=C(C)C(C)=CN(CC#N)C(N)=S | false | CCCC(CC(C)C(C)C)C(C)C | 195.291 | 57.6754 | 1.53548 | 2 | 1 | 26 | 53.05 |
|
NC1=C(Cl)C(=O)N(S1)C1CCC1=O | Nc1sn(C2CCC2=O)c(=O)c1Cl | false | CC1CC(C2CCC2C)C(C)C1C | O=C1CCC1n1sccc1=O | 218.665 | 51.2794 | 1.0494 | 5 | 1 | 20 | 65.09 |
CC(=C)C12CC1NC(=S)N2C(N)=O | C=C(C)C12CC1NC(=S)N2C(N)=O | false | CC(C)C1C(C)CC2CC21C(C)C | S=C1NC2CC2N1 | 197.263 | 53.1061 | 0.3424 | 2 | 2 | 24 | 58.36 |
CC(O)S(=O)(=O)C(C)NCCC=O | CC(O)S(=O)(=O)C(C)NCCC=O | true | CCCCCC(C)C(C)(C)C(C)C | 209.267 | 48.7463 | -0.7359 | 5 | 2 | 28 | 83.47 |
|
NC1=C(Cl)C(=NN1C=O)C1CCO1 | Nc1c(Cl)c(C2CCO2)nn1C=O | false | CCC1CC(C2CCC2)C(C)C1C | c1cc(C2CCO2)n[nH]1 | 201.613 | 47.1079 | 0.6184 | 5 | 1 | 21 | 70.14 |
OC(C#N)C1C=CS(=O)(=O)C1C=O | N#CC(O)C1C=CS(=O)(=O)C1C=O | false | CCC(C)C1CCC(C)(C)C1CC | O=S1(=O)C=CCC1 | 201.203 | 43.0216 | -1.00332 | 5 | 1 | 20 | 95.23 |
CC(C1CC1)N1SC(=O)N=C1C#C | C#Cc1nc(=O)sn1C(C)C1CC1 | false | CCC1CC(C)CC1C(C)C1CC1 | O=c1ncn(CC2CC2)s1 | 194.259 | 51.744 | 1.2571 | 4 | 0 | 23 | 34.89 |
CC1C(N)C1N1OCCN(C)C1=S | CC1C(N)C1N1OCCN(C)C1=S | true | CC1CCCC(C2C(C)C2C)C1C | S=C1NCCON1C1CC1 | 201.295 | 53.9464 | -0.2041 | 3 | 1 | 28 | 41.73 |
CCC(=C)C1=CN(OC1)C(=S)NO | C=C(CC)C1=CN(C(=S)NO)OC1 | false | CCC(C)C1CCC(C(C)CC)C1 | C1=CNOC1 | 200.263 | 52.8252 | 1.3474 | 3 | 2 | 25 | 44.73 |
O=CC1=NN2CC2C2=C(N1)SC=C2 | O=CC1=NN2CC2c2ccsc2N1 | false | CCC1CC2CCCC2C2CC2C1 | C1=NN2CC2c2ccsc2N1 | 193.231 | 50.8877 | 1.0427 | 5 | 1 | 20 | 44.47 |
CN1C=C(C=N1)C1=C(O)C=C(O)S1 | Cn1cc(-c2sc(O)cc2O)cn1 | false | CC1CCC(C2CC(C)CC2C)C1 | c1csc(-c2cn[nH]c2)c1 | 196.231 | 49.8506 | 1.5598 | 5 | 2 | 21 | 58.28 |
CC1=C(O)C(Cl)=CC2=CC(Cl)=CN12 | Cc1c(O)c(Cl)cc2cc(Cl)cn12 | false | CC1CC2CC(C)C(C)C(C)C2C1 | c1ccn2cccc2c1 | 216.067 | 53.8188 | 3.26012 | 2 | 1 | 20 | 24.64 |
CCC1=CSN=C1NC(=N)C(C)C | CCc1csnc1NC(=N)C(C)C | false | CCC1CCCC1CC(C)C(C)C | c1cnsc1 | 197.307 | 57.6794 | 2.75067 | 3 | 2 | 28 | 48.77 |
CC1CN2C3CS(=O)(=O)C2C3N1C | CC1CN2C3CS(=O)(=O)C2C3N1C | true | CC1CC2C3CC(C)(C)C2C3C1C | O=S1(=O)CC2C3NCCN2C31 | 202.279 | 49.0818 | -0.8724 | 4 | 0 | 27 | 40.62 |
CNN(C=C(CN)C#C)S(C)(=O)=O | C#CC(=CN(NC)S(C)(=O)=O)CN | false | CCC(CC)CC(CC)C(C)(C)C | 203.267 | 51.7129 | -1.1418 | 4 | 2 | 26 | 75.43 |
|
CN1C(=N)C(=C)CC2CN2S1(=O)=O | C=C1CC2CN2S(=O)(=O)N(C)C1=N | false | CC1CC2CC2C(C)(C)C(C)C1C | C=C1CC2CN2S(=O)(=O)NC1=N | 201.251 | 48.6605 | -0.21563 | 3 | 1 | 24 | 64.24 |
CNC1=C(CN)C2=C(S1)C(N)=NS2 | CNc1sc2c(N)nsc2c1CN | false | CCC1CC2C(C)CCC2C1CC | c1cc2sncc2s1 | 214.319 | 59.3475 | 1.4404 | 6 | 3 | 23 | 76.96 |
CCC1=C(N)C(Cl)=CN=C1N1CC1 | CCc1c(N2CC2)ncc(Cl)c1N | false | CCC1C(C)C(C)CCC1C1CC1 | c1ccc(N2CC2)nc1 | 197.669 | 55.2504 | 1.6996 | 3 | 1 | 25 | 41.92 |
C(OC1C=CC2=C1N=CS2)C1CC1 | C1=CC(OCC2CC2)c2ncsc21 | false | C1CC2CCC(CCC3CC3)C2C1 | C1=CC(OCC2CC2)c2ncsc21 | 193.271 | 52.565 | 2.6376 | 3 | 0 | 24 | 22.12 |
C=CC12CN(C1)C1=C(C=CS1)C2=O | C=CC12CN(C1)c1sccc1C2=O | false | CCC12CC(C1)C1CCCC1C2C | O=C1c2ccsc2N2CC1C2 | 191.255 | 53.4925 | 1.9368 | 3 | 0 | 22 | 20.31 |
CCC1C2C1N(N=C)C(=S)N2NC | C=NN1C(=S)N(NC)C2C(CC)C21 | false | CCC1C(C)C(CC)C2C(CC)C12 | S=C1NC2CC2N1 | 198.295 | 56.2417 | 0.4159 | 3 | 1 | 27 | 30.87 |
CC1CC(C)C(CO)NS(=O)(=O)O1 | CC1CC(C)C(CO)NS(=O)(=O)O1 | true | CCC1CC(C)(C)CC(C)CC1C | O=S1(=O)NCCCCO1 | 209.267 | 47.2573 | -0.3734 | 4 | 2 | 28 | 75.63 |
CC=C(C=NN(C)C=O)S(C)(=O)=O | CC=C(C=NN(C)C=O)S(C)(=O)=O | true | CCC(C)CCC(CC)C(C)(C)C | 204.251 | 50.9198 | 0.0088 | 4 | 0 | 25 | 66.81 |
|
CCC(NS(=O)(=O)C1CC1)C(N)=N | CCC(NS(=O)(=O)C1CC1)C(=N)N | false | CCC(CC(C)(C)C1CC1)C(C)C | C1CC1 | 205.283 | 51.0706 | -0.21723 | 3 | 3 | 28 | 96.04 |
OS(=O)(=O)CC(CC#N)C(=C)C#C | C#CC(=C)C(CC#N)CS(=O)(=O)O | false | CCCC(CC(C)(C)C)C(C)CC | 199.231 | 48.1086 | 0.59348 | 3 | 1 | 22 | 78.16 |
|
OS(=O)(=O)C1C2CC3CC(OC13)O2 | O=S(=O)(O)C1C2CC3CC(O2)OC31 | false | CC(C)(C)C1C2CC3CC(C2)C1C3 | C1C2CC3OC(CC13)O2 | 206.219 | 41.5946 | -0.2235 | 4 | 1 | 23 | 72.83 |
NC1CNC(C1=CC=C)S(O)(=O)=O | C=CC=C1C(N)CNC1S(=O)(=O)O | false | CCCC1C(C)CCC1C(C)(C)C | C=C1CCNC1 | 204.251 | 49.5947 | -0.7568 | 4 | 3 | 25 | 92.42 |
NN=CC1(CCO1)C1=COC(=O)S1 | NN=CC1(c2coc(=O)s2)CCO1 | false | CCCC1(C2CCC(C)C2)CCC1 | O=c1occ(C2CCO2)s1 | 200.219 | 47.7814 | 0.2614 | 6 | 1 | 21 | 77.82 |
CN1C=C2OCCC(C)=C2NC1=S | CC1=C2NC(=S)N(C)C=C2OCC1 | false | CC1CC2CCCC(C)C2CC1C | S=C1NC=C2OCCC=C2N1 | 196.275 | 54.8487 | 1.342 | 2 | 1 | 25 | 24.5 |
CCCN1C(O)=C(Cl)C2=C1SN=C2 | CCCn1c(O)c(Cl)c2cnsc21 | false | CCCC1C(C)C(C)C2CCCC12 | c1cc2cnsc2[nH]1 | 216.693 | 54.5758 | 2.8668 | 4 | 1 | 22 | 38.05 |
O=CNC=CC1=NNS(=O)(=O)CC1 | O=CNC=CC1=NNS(=O)(=O)CC1 | true | CCCCCC1CCC(C)(C)CC1 | O=S1(=O)CCC=NN1 | 203.223 | 47.3142 | -1.0748 | 4 | 2 | 22 | 87.63 |
C1CN1NC1=NC2=C(CC1)SN=C2 | c1nsc2c1N=C(NN1CC1)CC2 | false | C1CC2CCC(CC3CC3)CC2C1 | c1nsc2c1N=C(NN1CC1)CC2 | 194.263 | 52.2387 | 0.9395 | 5 | 1 | 23 | 40.29 |
NC1=CC(N)=C(S1)C1CC1CC=C | C=CCC1CC1c1sc(N)cc1N | false | CCCC1CC1C1CC(C)CC1C | c1csc(C2CC2)c1 | 194.303 | 58.8058 | 2.5921 | 3 | 2 | 27 | 52.04 |
CC1=CN=C(N)N1C1=CNC(=O)S1 | Cc1cnc(N)n1-c1c[nH]c(=O)s1 | false | CC1CCC(C2C(C)CCC2C)C1 | O=c1[nH]cc(-n2ccnc2)s1 | 196.235 | 51.2111 | 0.51272 | 5 | 2 | 21 | 76.7 |
CNN1C2(CC(C2)S1(=O)=O)C(O)=O | CNN1C2(C(=O)O)CC(C2)S1(=O)=O | false | CCC1C(C)(C)C2CC1(C(C)C)C2 | O=S1(=O)NC2CC1C2 | 206.223 | 43.2073 | -1.248 | 4 | 2 | 23 | 86.71 |
CCN(C)C(C)C(=C)C1=CN=NS1 | C=C(c1cnns1)C(C)N(C)CC | false | CCC(C)C(C)C(C)C1CCCC1 | c1csnn1 | 197.307 | 56.709 | 1.8915 | 4 | 0 | 28 | 29.02 |
CCC12CN1C(=S)N(N)CC1OC21 | CCC12CN1C(=S)N(N)CC1OC12 | false | CCC12CC1C(C)C(C)CC1CC12 | S=C1NCC2OC2C2CN12 | 199.279 | 51.8804 | -0.3076 | 3 | 1 | 26 | 44.8 |
CCC1CC=NN(C)S(=O)(=O)NN1 | CCC1CC=NN(C)S(=O)(=O)NN1 | true | CCC1CCCC(C)C(C)(C)CC1 | O=S1(=O)NN=CCCNN1 | 206.271 | 50.1422 | -0.5747 | 4 | 2 | 27 | 73.8 |
CC1C2N(NCC12ON=C)C(N)=S | C=NOC12CNN(C(N)=S)C1C2C | false | CCCC12CCC(C(C)C)C1C2C | C1NNC2CC12 | 200.267 | 52.9441 | -0.5605 | 4 | 2 | 25 | 62.88 |
CCCC1=C2N(N)C(=O)NC2=NS1 | CCCc1snc2[nH]c(=O)n(N)c12 | false | CCCC1CCC2CC(C)C(C)C12 | O=c1[nH]c2csnc2[nH]1 | 198.251 | 52.3761 | 0.4524 | 5 | 2 | 23 | 76.7 |
CC1=C(C=C)N2OC(=O)C(Cl)=C2C1 | C=CC1=C(C)Cc2c(Cl)c(=O)on21 | false | CCC1C(C)CC2C(C)C(C)CC12 | O=c1cc2n(o1)C=CC2 | 197.621 | 50.769 | 2.0678 | 3 | 0 | 21 | 35.14 |
CC1(O)C2C3CC3C1S(=O)(=O)N2N | CC1(O)C2C3CC3C1S(=O)(=O)N2N | true | CC1C2C3CC3C(C1(C)C)C2(C)C | O=S1(=O)NC2CC1C1CC21 | 204.251 | 44.743 | -1.3566 | 4 | 2 | 25 | 83.63 |
CC12CC(C1NC=N)C1=C2N=CS1 | CC12CC(c3scnc31)C2NC=N | false | CCCC1C2CC1(C)C1CCCC21 | c1nc2c(s1)C1CC2C1 | 193.275 | 52.5314 | 1.46697 | 3 | 2 | 24 | 48.77 |
CCC=C(N1SC=NC1=N)C(C)=O | CCC=C(C(C)=O)n1scnc1=N | false | CCCC(C(C)C)C1CCCC1C | N=c1ncs[nH]1 | 197.263 | 51.2037 | 1.26397 | 5 | 1 | 24 | 58.74 |
CNNS(=O)(=O)N(O)CCC=CC | CC=CCCN(O)S(=O)(=O)NNC | false | CCCCCC(C)C(C)(C)CCC | 209.271 | 49.0387 | -0.3874 | 4 | 3 | 28 | 81.67 |
|
COC12CC=CC1=CC1=C2N=NS1 | COC12CC=CC1=Cc1snnc12 | false | CCC12CCCC1CC1CCCC12 | C1=CC2=Cc3snnc3C2C1 | 192.243 | 50.33 | 1.7367 | 4 | 0 | 21 | 35.01 |
CNCC(=C)C(C)CC1=CSC=N1 | C=C(CNC)C(C)Cc1cscn1 | false | CCCC(C)C(C)CC1CCCC1 | c1cscn1 | 196.319 | 58.0487 | 2.0973 | 3 | 1 | 29 | 24.92 |
COS(=O)(=O)NC1=NC2CC2C1C | COS(=O)(=O)NC1=NC2CC2C1C | true | CCC(C)(C)CC1CC2CC2C1C | C1=NC2CC2C1 | 204.251 | 47.5585 | -0.0961 | 4 | 1 | 25 | 67.76 |
CC1(CS(=O)(=O)C=C)NN=CC1=C | C=CS(=O)(=O)CC1(C)NN=CC1=C | false | CCC(C)(C)CC1(C)CCCC1C | C=C1C=NNC1 | 200.263 | 53.1565 | 0.4486 | 4 | 1 | 25 | 58.53 |
CC1OC(C1(C)C(N)=N)S(N)(=O)=O | CC1OC(S(N)(=O)=O)C1(C)C(=N)N | false | CC(C)C1(C)C(C)CC1C(C)(C)C | C1COC1 | 207.255 | 47.4633 | -1.03803 | 4 | 3 | 26 | 119.26 |
NC(=S)N1C=C(CC(=C)C1=O)C#N | C=C1CC(C#N)=CN(C(N)=S)C1=O | false | CCC1CC(C)C(C)C(C(C)C)C1 | C=C1CC=CNC1=O | 193.231 | 51.0844 | 0.42598 | 3 | 1 | 20 | 70.12 |
CC1=CC=C(S1)C1CNN=COC1 | Cc1ccc(C2CNN=COC2)s1 | false | CC1CCC(C2CCCCCC2)C1 | C1=NNCC(c2cccs2)CO1 | 196.275 | 54.2437 | 1.70322 | 4 | 1 | 25 | 33.62 |
CS(=O)(=O)C1NC1C1=NNOC1=O | CS(=O)(=O)C1NC1c1n[nH]oc1=O | false | CC1CCCC1C1CC1C(C)(C)C | O=c1o[nH]nc1C1CN1 | 205.195 | 41.6322 | -1.6221 | 6 | 2 | 20 | 114.97 |
NC1CC(CO)N2C(O)=CC(Cl)=C12 | NC1CC(CO)n2c(O)cc(Cl)c21 | false | CCC1CC(C)C2C(C)CC(C)C12 | c1cc2n(c1)CCC2 | 202.641 | 48.775 | 0.784 | 4 | 3 | 24 | 71.41 |
CCC1=C(SC=C1)C(=N)N(C)C=O | CCc1ccsc1C(=N)N(C)C=O | false | CCC(C)C(C)C1CCCC1CC | c1ccsc1 | 196.275 | 54.3527 | 1.72407 | 3 | 1 | 25 | 44.16 |
COC1=COCC(C1)NS(C)(=O)=O | COC1=COCC(NS(C)(=O)=O)C1 | false | CCC1CCCC(CC(C)(C)C)C1 | C1=COCCC1 | 207.251 | 47.4285 | -0.1877 | 4 | 1 | 26 | 64.63 |
CNC(=S)N1CC2OCC=C2C1=O | CNC(=S)N1CC2OCC=C2C1=O | true | CCC(C)C1CC2CCCC2C1C | O=C1NCC2OCC=C12 | 198.247 | 51.1937 | -0.3419 | 3 | 1 | 23 | 41.57 |
C=C1CC2NC=NOC(C1)S2(=O)=O | C=C1CC2NC=NOC(C1)S2(=O)=O | true | CC1CC2CCCCC(C1)C2(C)C | C=C1CC2NC=NOC(C1)S2(=O)=O | 202.235 | 47.5825 | -0.0335 | 5 | 1 | 23 | 67.76 |
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