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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=NC2=C(OC(=NC2=O)C#C)S1 | C#Cc1nc(=O)c2nc(N)sc2o1 | false | CCC1CC(C)C2CC(C)CC2C1 | O=c1ncoc2scnc12 | 193.187 | 48.2984 | 0.208 | 6 | 1 | 16 | 82.01 |
CN1CCC2(CN2N=C1)S(O)(=O)=O | CN1C=NN2CC2(S(=O)(=O)O)CC1 | false | CC1CCC2CC2(C(C)(C)C)CC1 | C1=NN2CC2CCN1 | 205.239 | 46.7246 | -0.8351 | 5 | 1 | 24 | 72.98 |
CC1=CC2C(=NNS2(=O)=O)C1(C)O | CC1=CC2C(=NNS2(=O)=O)C1(C)O | true | CC1CC2C(CCC2(C)C)C1(C)C | O=S1(=O)NN=C2CC=CC21 | 202.235 | 47.6593 | -0.6451 | 4 | 2 | 23 | 78.76 |
CS(=O)(=O)C1N=CNC2CC2C1=C | C=C1C2CC2NC=NC1S(C)(=O)=O | false | CC1C2CC2CCCC1C(C)(C)C | C=C1CN=CNC2CC12 | 200.263 | 51.2945 | -0.0667 | 4 | 1 | 25 | 58.53 |
NC1C2C=CCNC(C12)S(O)(=O)=O | NC1C2C=CCNC(S(=O)(=O)O)C12 | false | CC1C2CCCCC(C(C)(C)C)C12 | C1=CC2CC2CNC1 | 204.251 | 47.4347 | -1.067 | 4 | 3 | 25 | 92.42 |
CNC12C=NNCC1CCS2(=O)=O | CNC12C=NNCC1CCS2(=O)=O | true | CCC12CCCCC1CCC2(C)C | O=S1(=O)CCC2CNN=CC21 | 203.267 | 50.1792 | -1.0742 | 5 | 2 | 26 | 70.56 |
CC=C1C(C)CN2C1CCNC2=S | CC=C1C(C)CN2C(=S)NCCC12 | false | CCC1C(C)CC2C(C)CCCC12 | C=C1CCN2C(=S)NCCC12 | 196.319 | 58.6327 | 1.5312 | 1 | 1 | 29 | 15.27 |
OC1C2C=COC3=C(Cl)C=NN3C12 | OC1C2C=COc3c(Cl)cnn3C12 | false | CC1CCC2C1CCCC1C(C)C12 | C1=CC2CC2n2nccc2O1 | 198.609 | 45.5388 | 0.9744 | 4 | 1 | 20 | 47.28 |
COC1=C2NCC(C)NN2C(=O)S1 | COc1sc(=O)n2c1NCC(C)N2 | false | CCC1CC(C)C2CC(C)CCC12 | O=c1scc2n1NCCN2 | 201.251 | 52.4434 | 0.2759 | 6 | 2 | 24 | 55.29 |
CC1OC=C(C)C2C(CS2(=O)=O)O1 | CC1=COC(C)OC2CS(=O)(=O)C12 | false | CC1CCC(C)C2C(C1)CC2(C)C | O=S1(=O)CC2OCOC=CC21 | 204.247 | 46.7518 | 0.4486 | 4 | 0 | 25 | 52.6 |
NC(=N)CON=CC1=CC(Cl)=CO1 | N=C(N)CON=Cc1cc(Cl)co1 | false | CC(C)CCCCC1CCC(C)C1 | c1ccoc1 | 201.613 | 49.1781 | 1.21947 | 4 | 2 | 21 | 84.6 |
N=CNC12CC1CCS(=O)(=O)C2=O | N=CNC12CC1CCS(=O)(=O)C2=O | true | CCCC12CC1CCC(C)(C)C2C | O=C1C2CC2CCS1(=O)=O | 202.235 | 46.1682 | -0.71313 | 4 | 2 | 23 | 87.09 |
CCC1=CC2=C(ON=C2[N+]([O-])=O)S1 | CCc1cc2c([N+](=O)[O-])noc2s1 | false | CCC1CC2CCC(C(C)C)C2C1 | c1cc2cnoc2s1 | 198.203 | 47.9184 | 2.3599 | 5 | 0 | 19 | 69.17 |
C#CC1=CC(NCC1)C1=NN=NS1 | C#CC1=CC(c2nnns2)NCC1 | false | CCC1CCCC(C2CCCC2)C1 | C1=CC(c2nnns2)NCC1 | 192.247 | 49.9807 | 0.5271 | 5 | 1 | 21 | 50.7 |
COC1=C2C(CO)C3OC3C2=CS1 | COc1scc2c1C(CO)C1OC21 | false | CCC1CCC2C3CC3C(CC)C12 | c1scc2c1CC1OC21 | 198.243 | 48.3118 | 1.2861 | 4 | 1 | 23 | 41.99 |
C=C1C(=O)NC2CS(=O)(=O)NC=C12 | C=C1C(=O)NC2CS(=O)(=O)NC=C12 | true | CC1CC2CC(C)(C)CCC2C1C | C=C1C(=O)NC2CS(=O)(=O)NC=C12 | 200.219 | 46.0762 | -1.1421 | 3 | 2 | 21 | 75.27 |
OC1C2CC(=O)C=C2C2=C1C=CS2 | O=C1C=C2c3sccc3C(O)C2C1 | false | CC1CC2C(C)C3CCCC3C2C1 | O=C1C=C2c3sccc3CC2C1 | 192.239 | 50.3698 | 1.7675 | 3 | 1 | 21 | 37.3 |
CCCC(CC1=C(C)C=CS1)C#C | C#CC(CCC)Cc1sccc1C | false | CCCC(CC)CC1CCCC1C | c1ccsc1 | 192.327 | 59.991 | 3.64852 | 1 | 0 | 29 | 0 |
N=CNN=COC1=C(C=CS1)C#C | C#Cc1ccsc1OC=NNC=N | false | CCCCCCC1CCCC1CC | c1ccsc1 | 193.231 | 53.2934 | 1.24817 | 4 | 2 | 20 | 57.47 |
CC(=C)CC=CC=CC1=NSC=N1 | C=C(C)CC=CC=Cc1ncsn1 | false | CC(C)CCCCCC1CCCC1 | c1ncsn1 | 192.287 | 57.514 | 3.0737 | 3 | 0 | 25 | 25.78 |
CCC(N)C(CC)=NNS(N)(=O)=O | CCC(=NNS(N)(=O)=O)C(N)CC | false | CCC(C)C(CC)CCC(C)(C)C | 208.287 | 52.2353 | -0.7172 | 4 | 3 | 29 | 110.57 |
|
CCCN1CCC2=C1OC(S2)=NN | CCCN1CCc2sc(=NN)oc21 | false | CCCC1CCC2CC(CC)CC12 | N=c1oc2c(s1)CCN2 | 199.279 | 52.5434 | 0.888 | 5 | 1 | 26 | 54.76 |
CN1NC(=S)N2CC2C2=C1SC=C2 | CN1NC(=S)N2CC2c2ccsc21 | false | CC1CC(C)C2CC2C2CCCC12 | S=C1NNc2sccc2C2CN12 | 211.315 | 57.9027 | 1.3441 | 3 | 1 | 22 | 18.28 |
CC=C1CC(C)(C)C2=C1C=C(N)S2 | CC=C1CC(C)(C)c2sc(N)cc21 | false | CCC1CC(C)(C)C2CC(C)CC12 | C=C1CCc2sccc21 | 193.315 | 60.0254 | 3.4149 | 2 | 1 | 28 | 26.02 |
CC1=CCC2CN2S(=O)(=O)C11CC1 | CC1=CCC2CN2S(=O)(=O)C12CC2 | false | CC1CCC2CC2C(C)(C)C12CC2 | O=S1(=O)N2CC2CC=CC12CC2 | 199.275 | 49.7528 | 0.883 | 2 | 0 | 26 | 37.15 |
CN1OC(=O)CCOC=CNC1=S | CN1OC(=O)CCOC=CNC1=S | true | CC1CCCCCCC(C)C(C)C1 | O=C1CCOC=CNC(=S)NO1 | 202.235 | 49.2977 | 0.1424 | 4 | 1 | 23 | 50.8 |
CC(C)(C)C1CC(C1=O)S(N)(=O)=O | CC(C)(C)C1CC(S(N)(=O)=O)C1=O | false | CC1C(C(C)(C)C)CC1C(C)(C)C | O=C1CCC1 | 205.279 | 49.4642 | 0.2786 | 3 | 1 | 28 | 77.23 |
CCC(=NO)C(C)(C#C)S(C)(=O)=O | C#CC(C)(C(CC)=NO)S(C)(=O)=O | false | CCC(CC)C(C)(CC)C(C)(C)C | 203.263 | 51.5943 | 0.6631 | 4 | 1 | 26 | 66.73 |
|
O=S1(=O)NN=CC2(CN2)CC2NC12 | O=S1(=O)NN=CC2(CN2)CC2NC21 | false | CC1(C)CCCC2(CC2)CC2CC21 | O=S1(=O)NN=CC2(CN2)CC2NC21 | 202.239 | 46.6099 | -2.0648 | 5 | 3 | 23 | 102.41 |
CC(N)CC1=C(O)C=C(S1)C(C)=C | C=C(C)c1cc(O)c(CC(C)N)s1 | false | CC(C)CC1CC(C(C)C)CC1C | c1ccsc1 | 197.303 | 58.0452 | 2.3765 | 3 | 2 | 28 | 46.25 |
CNC1=NSC2=C1NCC=C(C)O2 | CNc1nsc2c1NCC=C(C)O2 | false | CCC1CCC2CC(C)CCCC12 | C1=COc2sncc2NC1 | 197.263 | 54.5354 | 1.8929 | 5 | 2 | 24 | 46.18 |
CC(C)S(=O)(=O)C(=O)OC(C)C#C | C#CC(C)OC(=O)S(=O)(=O)C(C)C | false | CCC(C)CC(C)C(C)(C)C(C)C | 204.247 | 48.8318 | 0.9679 | 4 | 0 | 25 | 60.44 |
|
O=CC1COC=C2CS(=O)(=O)OC12 | O=CC1COC=C2CS(=O)(=O)OC21 | false | CCC1CCCC2CC(C)(C)CC12 | O=S1(=O)CC2=COCCC2O1 | 204.203 | 42.2488 | -0.5558 | 5 | 0 | 21 | 69.67 |
CN(C)C1=C(CO)C2=C(O1)C=NS2 | CN(C)c1oc2cnsc2c1CO | false | CCC1C(C(C)C)CC2CCCC21 | c1cc2sncc2o1 | 198.247 | 52.1358 | 1.4476 | 5 | 1 | 23 | 49.5 |
CCCC1=CSN(O)C1=NC(N)=N | CCCc1csn(O)c1=NC(=N)N | false | CCCC1CCC(C)C1CC(C)C | N=c1ccs[nH]1 | 200.267 | 50.9656 | 0.53357 | 4 | 3 | 25 | 87.39 |
CN1CC2OC(C)=CC1CS2(=O)=O | CC1=CC2CS(=O)(=O)C(CN2C)O1 | false | CC1CC2CC(C)(C)C(C1)CC2C | O=S1(=O)CC2C=COC1CN2 | 203.263 | 48.8348 | -0.0247 | 4 | 0 | 26 | 46.61 |
OCCN1C(=N)SN=C1C=CCO | N=c1snc(C=CCO)n1CCO | false | CCCCC1CCC(C)C1CCC | N=c1[nH]cns1 | 201.251 | 49.1643 | -0.57813 | 6 | 3 | 24 | 82.13 |
CC1CC=COCCC2=CSC=C12 | CC1CC=COCCc2cscc21 | false | CC1CCCCCCC2CCCC12 | C1=COCCc2cscc2CC1 | 194.299 | 56.147 | 3.3281 | 2 | 0 | 27 | 9.23 |
CN(CC=C)CC1=C(N)SC=C1C | C=CCN(C)Cc1c(C)csc1N | false | CCCC(C)CC1C(C)CCC1C | c1ccsc1 | 196.319 | 59.9994 | 2.25652 | 3 | 1 | 29 | 29.26 |
CCOC1(COC(=C)C1)S(O)(=O)=O | C=C1CC(OCC)(S(=O)(=O)O)CO1 | false | CCCC1(C(C)(C)C)CCC(C)C1 | C=C1CCCO1 | 208.235 | 45.6146 | 0.541 | 4 | 1 | 25 | 72.83 |
O=S1(=O)OC23CCCC12CCOC3 | O=S1(=O)OC23CCCC21CCOC3 | false | CC1(C)CC23CCCCC12CCC3 | O=S1(=O)OC23CCCC21CCOC3 | 204.247 | 44.7538 | 0.4282 | 4 | 0 | 25 | 52.6 |
CC=CC=C1C=CC2=C(N)SC=C12 | CC=CC=C1C=Cc2c1csc2N | false | CCCCC1CCC2C(C)CCC12 | C=C1C=Cc2cscc21 | 189.283 | 60.5564 | 3.3166 | 2 | 1 | 24 | 26.02 |
CC1=CC2=CSC=C2C(NN)=C1C | Cc1cc2cscc2c(NN)c1C | false | CCC1C(C)C(C)CC2CCCC21 | c1ccc2cscc2c1 | 192.287 | 59.1091 | 2.80374 | 3 | 2 | 25 | 38.05 |
CN1CC2N(C=N)C(C2=O)S1(=O)=O | CN1CC2C(=O)C(N2C=N)S1(=O)=O | false | CCC1C2CC(C)C(C)(C)C1C2C | O=C1C2CNS(=O)(=O)C1N2 | 203.223 | 44.7555 | -1.55193 | 4 | 1 | 22 | 81.54 |
CC(C1=CSC(N)=N1)C1(O)COC1 | CC(c1csc(N)n1)C1(O)COC1 | false | CC1CCC(C(C)C2(C)CCC2)C1 | c1nc(CC2COC2)cs1 | 200.263 | 50.7102 | 0.5901 | 5 | 2 | 25 | 68.37 |
CCC1(C)N(C)C(=S)N(N)C1=CC | CC=C1N(N)C(=S)N(C)C1(C)CC | false | CCC1C(C)C(C)C(C)C1(C)CC | C=C1CNC(=S)N1 | 199.323 | 58.8404 | 1.4649 | 2 | 1 | 30 | 32.5 |
CCC(=O)NC(=C)C#CS(O)(=O)=O | C=C(C#CS(=O)(=O)O)NC(=O)CC | false | CCC(C)CC(C)CCC(C)(C)C | 203.219 | 46.8983 | -0.125 | 3 | 2 | 22 | 83.47 |
|
C1CC(N1)C1C2NC2C2=CSC=C12 | c1scc2c1C1NC1C2C1CCN1 | false | C1CC(C2C3CCCC3C3CC32)C1 | c1scc2c1C1NC1C2C1CCN1 | 192.287 | 53.1324 | 1.2201 | 3 | 2 | 25 | 33.97 |
CC1=CC2(C)C(C)(CS2(=O)=O)NC1 | CC1=CC2(C)C(C)(CS2(=O)=O)NC1 | true | CC1CCC2(C)CC(C)(C)C2(C)C1 | O=S1(=O)CC2NCC=CC21 | 201.291 | 52.3565 | 0.4817 | 3 | 1 | 28 | 46.17 |
CN=CN1C(C=O)C=NOS1(=O)=O | CN=CN1C(C=O)C=NOS1(=O)=O | true | CCCC1C(CC)CCCC1(C)C | O=S1(=O)NCC=NO1 | 205.195 | 44.6038 | -1.2252 | 6 | 0 | 20 | 88.4 |
CC(CO)=C1C(C)=CC2=C1N=CS2 | CC1=Cc2scnc2C1=C(C)CO | false | CCC(C)C1C(C)CC2CCCC21 | C=C1C=Cc2scnc21 | 193.271 | 55.4448 | 2.3258 | 3 | 1 | 24 | 33.12 |
COC1=CS(=O)(=O)C(OC=C)=C1C | C=COC1=C(C)C(OC)=CS1(=O)=O | false | CCCC1C(C)C(CC)CC1(C)C | O=S1(=O)C=CC=C1 | 202.231 | 47.9938 | 1.2942 | 4 | 0 | 23 | 52.6 |
OC1C2CNC3C2C1C=CS3(=O)=O | O=S1(=O)C=CC2C(O)C3CNC1C23 | false | CC1C2CCC3C2C1CCC3(C)C | O=S1(=O)C=CC2CC3CNC1C23 | 201.247 | 46.3273 | -0.9191 | 4 | 2 | 24 | 66.4 |
CC(N)C1=CCNC(=S)N(O)C1=N | CC(N)C1=CCNC(=S)N(O)C1=N | true | CC(C)C1CCCC(C)C(C)C1C | N=C1C=CCNC(=S)N1 | 200.267 | 53.6853 | -0.18343 | 4 | 4 | 25 | 85.37 |
CC1=C(C)C(C(N)CO1)S(O)(=O)=O | CC1=C(C)C(S(=O)(=O)O)C(N)CO1 | false | CC1CCC(C)C(C(C)(C)C)C1C | C1=COCCC1 | 207.251 | 47.638 | -0.1058 | 4 | 2 | 26 | 89.62 |
COCC1NC1C(=C)C1=NC=CS1 | C=C(c1nccs1)C1NC1COC | false | CCCC1CC1C(C)C1CCCC1 | C=C(c1nccs1)C1CN1 | 196.275 | 53.7357 | 1.1431 | 4 | 1 | 25 | 44.06 |
N#CC1=CC2=CSN=C2NOCC1 | N#CC1=Cc2csnc2NOCC1 | false | CCC1CCCCC2CCCC2C1 | C1=Cc2csnc2NOCC1 | 193.231 | 49.8957 | 1.79728 | 5 | 1 | 20 | 57.94 |
ClC1=CN=C(CCCC#C)OC1=O | C#CCCCc1ncc(Cl)c(=O)o1 | false | CCCCCC1CCC(C)C(C)C1 | O=c1ccnco1 | 197.621 | 49.554 | 1.6441 | 3 | 0 | 21 | 43.1 |
CC(C1=NSC=N1)C12CC(C1)CC2 | CC(c1ncsn1)C12CCC(C1)C2 | false | CC(C1CCCC1)C12CCC(C1)C2 | c1nc(CC23CCC(C2)C3)ns1 | 194.303 | 52.715 | 2.8318 | 3 | 0 | 27 | 25.78 |
CC(N)C(C)(C)C1=C(C)C(Cl)=CO1 | Cc1c(Cl)coc1C(C)(C)C(C)N | false | CC1CCC(C(C)(C)C(C)C)C1C | c1ccoc1 | 201.697 | 55.1304 | 2.86622 | 2 | 1 | 29 | 39.16 |
CC1(C)CON=CC2C1N2C(N)=S | CC1(C)CON=CC2C1N2C(N)=S | true | CC(C)C1C2CCCCC(C)(C)C21 | C1=NOCCC2NC12 | 199.279 | 54.4254 | 0.325 | 3 | 1 | 26 | 50.62 |
CN=C1C=CC2NC2S(=O)(=O)N1N | CN=C1C=CC2NC2S(=O)(=O)N1N | true | CCC1CCC2CC2C(C)(C)C1C | N=C1C=CC2NC2S(=O)(=O)N1 | 202.239 | 48.1569 | -1.6121 | 5 | 2 | 23 | 97.7 |
CC1C2C=CC(C)(C#C)N2S1(=O)=O | C#CC1(C)C=CC2C(C)S(=O)(=O)N21 | false | CCC1(C)CCC2C(C)C(C)(C)C21 | O=S1(=O)CC2C=CCN21 | 197.259 | 50.3868 | 0.3506 | 2 | 0 | 24 | 37.38 |
CC1C(=C)C2CC1(C2)S(=O)(=O)CO | C=C1C2CC(S(=O)(=O)CO)(C2)C1C | false | CCC(C)(C)C12CC(C1)C(C)C2C | C=C1CC2CC1C2 | 202.275 | 49.7646 | 0.7057 | 3 | 1 | 27 | 54.37 |
CCC(OC)C1CN(C)S(=O)(=O)N1 | CCC(OC)C1CN(C)S(=O)(=O)N1 | true | CCC(CC)C1CC(C)C(C)(C)C1 | O=S1(=O)NCCN1 | 208.283 | 49.5615 | -0.4402 | 3 | 1 | 29 | 58.64 |
OC12CC1NN1C22CC2OS1(=O)=O | O=S1(=O)OC2CC23N1NC1CC13O | false | CC1(C)CC2CC23C1CC1CC13C | O=S1(=O)OC2CC23C2CC2NN31 | 204.207 | 39.4703 | -1.9039 | 5 | 2 | 21 | 78.87 |
NC=NOC1C=CC(=C1)S(O)(=O)=O | NC=NOC1C=CC(S(=O)(=O)O)=C1 | false | CCCCC1CCC(C(C)(C)C)C1 | C1=CCC=C1 | 204.207 | 46.324 | -0.3849 | 4 | 2 | 21 | 101.98 |
CN=C1NCCC1OC1=NSN=C1 | CN=C1NCCC1Oc1cnsn1 | false | CCC1CCCC1CC1CCCC1 | N=C1NCCC1Oc1cnsn1 | 198.251 | 50.3037 | 0.3071 | 5 | 1 | 23 | 59.4 |
NC(=O)CC(=C)C1=C(N)SNC1=O | C=C(CC(N)=O)c1c(N)s[nH]c1=O | false | CC(C)CC(C)C1C(C)CCC1C | O=c1ccs[nH]1 | 199.235 | 52.1975 | -0.0928 | 4 | 3 | 22 | 101.97 |
CC1CC2=C(C=CS2)C11CC(=O)O1 | CC1Cc2sccc2C12CC(=O)O2 | false | CC1CC2(C1)C(C)CC1CCCC12 | O=C1CC2(CCc3sccc32)O1 | 194.255 | 49.574 | 2.0825 | 3 | 0 | 23 | 26.3 |
CC(=C)C1(C)C2CS(=O)(=O)CNC12 | C=C(C)C1(C)C2CS(=O)(=O)CNC21 | false | CC(C)C1(C)C2CCC(C)(C)CC21 | O=S1(=O)CNC2CC2C1 | 201.291 | 51.9885 | 0.5427 | 3 | 1 | 28 | 46.17 |
CC1=NC=C(S1)C1=C2CCN2C=C1 | Cc1ncc(-c2ccn3c2CC3)s1 | false | CC1CCC(C2CCC3CCC32)C1 | c1ncc(-c2ccn3c2CC3)s1 | 190.271 | 53.981 | 2.47612 | 3 | 0 | 23 | 17.82 |
CC1OC2(CC1C2)C(=N)NC(N)=S | CC1OC2(C(=N)NC(N)=S)CC1C2 | false | CC(C)CC(C)C12CC(C)C(C1)C2 | C1OC2CC1C2 | 199.279 | 53.6498 | 0.36437 | 3 | 3 | 26 | 71.13 |
OC(C1CNN=C1)C1=COC(=O)S1 | O=c1occ(C(O)C2C=NNC2)s1 | false | CC1CCC(C(C)C2CCCC2)C1 | O=c1occ(CC2C=NNC2)s1 | 200.219 | 47.7995 | -0.0601 | 6 | 2 | 21 | 74.83 |
CC(NC=O)C#CC1=C(C)C=NS1 | Cc1cnsc1C#CC(C)NC=O | false | CCCC(C)CCC1CCCC1C | c1cnsc1 | 194.259 | 52.3907 | 0.93752 | 3 | 1 | 23 | 41.99 |
O=S1(=O)OC2C3C(C13)C1=NOCC21 | O=S1(=O)OC2C3CON=C3C3C2C31 | false | CC1(C)CC2C3CCCC3C3C2C31 | O=S1(=O)OC2C3CON=C3C3C2C31 | 201.203 | 41.4378 | -0.6544 | 5 | 0 | 20 | 64.96 |
CC=CCC1=CC=C(S1)C(C)(C)O | CC=CCc1ccc(C(C)(C)O)s1 | false | CCCCC1CCC(C(C)(C)C)C1 | c1ccsc1 | 196.315 | 58.0818 | 3.0941 | 2 | 1 | 29 | 20.23 |
CC=C(CN)C=NN=C1OC=CS1 | CC=C(C=NN=c1occs1)CN | false | CCC(CC)CCCC1CCCC1 | N=c1occs1 | 197.263 | 53.4514 | 1.1326 | 5 | 1 | 24 | 63.88 |
ON1C(=N)SC2=C1COC(=O)C2=C | C=C1C(=O)OCc2c1sc(=N)n2O | false | CC1CC2C(C)C(C)CCC2C1C | C=C1C(=O)OCc2[nH]c(=N)sc21 | 198.203 | 44.1782 | 0.33637 | 6 | 2 | 19 | 75.31 |
OC1C2NN=CCC=CS(=O)(=O)C12 | O=S1(=O)C=CCC=NNC2C(O)C21 | false | CC1C2CCCCCCC(C)(C)C12 | O=S1(=O)C=CCC=NNC2CC21 | 202.235 | 47.8873 | -0.9943 | 5 | 2 | 23 | 78.76 |
CC1CC2C3C(CS(=O)(=O)C13)C2=O | CC1CC2C(=O)C3CS(=O)(=O)C1C23 | false | CC1CC2C(C)C3CC(C)(C)C1C23 | O=C1C2CCC3C2C1CS3(=O)=O | 200.259 | 46.8328 | 0.2545 | 3 | 0 | 25 | 51.21 |
CC1(CN)C2=CCN=C2NS1(=O)=O | CC1(CN)C2=CCN=C2NS1(=O)=O | true | CCC1(C)C2CCCC2CC1(C)C | O=S1(=O)CC2=CCN=C2N1 | 201.251 | 49.8999 | -1.0247 | 4 | 2 | 24 | 84.55 |
CCC1CC(O)C2=C1C(OC)=NS2 | CCC1CC(O)c2snc(OC)c21 | false | CCC1CCC2C(C)CC(CC)C12 | c1nsc2c1CCC2 | 199.275 | 51.2748 | 2.0824 | 4 | 1 | 26 | 42.35 |
CC1CN2C1CN(CC1CN1)C2=S | CC1CN2C(=S)N(CC3CN3)CC12 | false | CC1CC2C(C)C(CC3CC3)CC12 | S=C1N(CC2CN2)CC2CCN12 | 197.307 | 55.6197 | -0.121 | 2 | 1 | 28 | 28.42 |
CCNC1CCC1N(C=N)C(N)=S | CCNC1CCC1N(C=N)C(N)=S | true | CCCC1CCC1C(CC)C(C)C | C1CCC1 | 200.311 | 57.8948 | 0.27957 | 3 | 3 | 29 | 65.14 |
OCC1CS(=O)(=O)NC1C1CC1O | O=S1(=O)CC(CO)C(C2CC2O)N1 | false | CCC1CC(C)(C)CC1C1CC1C | O=S1(=O)CCC(C2CC2)N1 | 207.251 | 45.4001 | -1.7227 | 4 | 3 | 26 | 86.63 |
CCS(=O)(=O)C1=CC(=NS1)N1CC1 | CCS(=O)(=O)c1cc(N2CC2)ns1 | false | CCC(C)(C)C1CCC(C2CC2)C1 | c1cc(N2CC2)ns1 | 218.303 | 52.0538 | 0.7567 | 5 | 0 | 23 | 50.04 |
CNC(=S)N1C2C=CCC(C)C12C | CNC(=S)N1C2C=CCC(C)C21C | false | CCC(C)C1C2CCCC(C)C21C | C1=CC2NC2CC1 | 196.319 | 58.6107 | 1.5296 | 1 | 1 | 29 | 15.04 |
CC1(CCOC1)C(=O)N(O)C(N)=S | CC1(C(=O)N(O)C(N)=S)CCOC1 | false | CC(C)C(C)C(C)C1(C)CCCC1 | C1CCOC1 | 204.251 | 48.9609 | -0.1256 | 4 | 2 | 25 | 75.79 |
CC12CC(C1)OC1=C2SC(N1)=NO | CC12CC(C1)Oc1[nH]c(=NO)sc12 | false | CCC1CC2CC3CC(C)(C3)C2C1 | N=c1[nH]c2c(s1)C1CC(C1)O2 | 198.247 | 47.0212 | 1.1786 | 4 | 2 | 23 | 57.61 |
ON1SC2=C(C1=N)C(=NC2)N1CC1 | N=c1c2c(sn1O)CN=C2N1CC1 | false | CC1CC2CCC(C3CC3)C2C1C | N=c1[nH]sc2c1C(N1CC1)=NC2 | 196.235 | 47.1622 | -0.15783 | 6 | 2 | 21 | 64.38 |
CN1C(C#C)C1C1CNNC(=S)N1 | C#CC1C(C2CNNC(=S)N2)N1C | false | CCC1C(C)C1C1CCCC(C)C1 | S=C1NNCC(C2CN2)N1 | 196.279 | 54.8321 | -1.3469 | 3 | 3 | 25 | 39.1 |
O=S1(=O)CC2OC1C21OC=CC=C1 | O=S1(=O)CC2OC1C21C=CC=CO1 | false | CC1(C)CC2CC1C21CCCCC1 | O=S1(=O)CC2OC1C21C=CC=CO1 | 200.215 | 44.5438 | -0.0214 | 4 | 0 | 21 | 52.6 |
CC(CS(=O)(=O)CC#C)=CC(N)=O | C#CCS(=O)(=O)CC(C)=CC(N)=O | false | CCCC(C)(C)CC(C)CC(C)C | 201.247 | 50.4382 | -0.534 | 3 | 1 | 24 | 77.23 |
|
CCN=C1N(CC)SC=C1C(C)N | CCN=c1c(C(C)N)csn1CC | false | CCCC1C(CC)CCC1C(C)C | N=c1ccs[nH]1 | 199.323 | 56.6894 | 1.5098 | 4 | 1 | 30 | 43.31 |
C=CCCC1CC1CC1=CSC=C1 | C=CCCC1CC1Cc1ccsc1 | false | CCCCC1CC1CC1CCCC1 | c1cc(CC2CC2)cs1 | 192.327 | 59.051 | 3.8929 | 1 | 0 | 29 | 0 |
NN1SC(C=CC2CCC2)=NC1=O | Nn1sc(C=CC2CCC2)nc1=O | false | CC1CC(CCC2CCC2)CC1C | O=c1nc(C=CC2CCC2)s[nH]1 | 197.263 | 52.8994 | 0.8319 | 5 | 1 | 24 | 60.91 |
CCC1(NC(=O)CS1(=O)=O)C(C)O | CCC1(C(C)O)NC(=O)CS1(=O)=O | false | CCC1(C(C)C)CC(C)CC1(C)C | O=C1CS(=O)(=O)CN1 | 207.251 | 46.6323 | -0.9819 | 4 | 2 | 26 | 83.47 |
O=CC1N=CNC(=S)NCC11CC1 | O=CC1N=CNC(=S)NCC12CC2 | false | CCC1CCCC(C)CCC12CC2 | S=C1NC=NCC2(CC2)CN1 | 197.263 | 53.7474 | -0.1599 | 3 | 2 | 24 | 53.49 |
NC1C2CC(CNS1(=O)=O)C2CO | NC1C2CC(CNS1(=O)=O)C2CO | true | CCC1C2CCC(C)(C)C(C)C1C2 | O=S1(=O)CC2CC(CN1)C2 | 206.267 | 47.0707 | -1.5512 | 4 | 3 | 27 | 92.42 |
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