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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1CC1N=C1NCC2=C1C=NS2 | NC1CC1N=C1NCc2sncc21 | false | CC1CC1CC1CCC2CCCC21 | c1nsc2c1C(=NC1CC1)NC2 | 194.263 | 51.8711 | 0.0925 | 4 | 2 | 23 | 63.3 |
CC1C(C1(C)C=O)S(=O)(=O)CC=C | C=CCS(=O)(=O)C1C(C)C1(C)C=O | false | CCCC(C)(C)C1C(C)C1(C)CC | C1CC1 | 202.275 | 51.1068 | 0.8107 | 3 | 0 | 27 | 51.21 |
CCC1CNC(=S)N(CC#C)C=N1 | C#CCN1C=NC(CC)CNC1=S | false | CCCC1CCC(CC)CCC1C | S=C1NC=NCCN1 | 195.291 | 58.7107 | 0.6166 | 2 | 1 | 26 | 27.63 |
CC1(O)C(CC1(O)CO)NC(N)=S | CC1(O)C(NC(N)=S)CC1(O)CO | false | CCC1(C)CC(CC(C)C)C1(C)C | C1CCC1 | 206.267 | 50.9855 | -1.9337 | 4 | 5 | 27 | 98.74 |
CC1(CCN)C(=O)N2C1=NSC2=O | CC1(CCN)C(=O)n2c1nsc2=O | false | CCCC1(C)C(C)C2C(C)CCC21 | O=C1Cc2nsc(=O)n21 | 199.235 | 48.0239 | -0.4349 | 6 | 1 | 22 | 77.98 |
CC(C)(C#CS(O)(=O)=O)S(C)(=O)=O | CC(C)(C#CS(=O)(=O)O)S(C)(=O)=O | false | CC(C)(C)CCC(C)(C)C(C)(C)C | 226.275 | 48.2474 | -0.3417 | 4 | 1 | 23 | 88.51 | |
COCC(=O)C(=C)C1CN1C(N)=S | C=C(C(=O)COC)C1CN1C(N)=S | false | CCCC(C)C(C)C1CC1C(C)C | C1CN1 | 200.263 | 53.3024 | -0.3141 | 3 | 1 | 25 | 55.33 |
CC1C=CC2(N)C(OS2(=O)=O)C1=C | C=C1C(C)C=CC2(N)C1OS2(=O)=O | false | CC1CCC2(C)C(CC2(C)C)C1C | C=C1CC=CC2C1OS2(=O)=O | 201.247 | 48.1552 | 0.1321 | 4 | 1 | 24 | 69.39 |
CCC(=CCCN)C1=C(Cl)C=NO1 | CCC(=CCCN)c1oncc1Cl | false | CCCCC(CC)C1CCCC1C | c1cnoc1 | 200.669 | 53.4524 | 2.4702 | 3 | 1 | 26 | 52.05 |
NC(=S)NCC1=CC(O)C(=O)CO1 | NC(=S)NCC1=CC(O)C(=O)CO1 | true | CC(C)CCC1CCC(C)C(C)C1 | O=C1CC=COC1 | 202.235 | 49.8369 | -1.3363 | 4 | 3 | 23 | 84.58 |
CC1C(=C)C(=O)C=CNNS1(=O)=O | C=C1C(=O)C=CNNS(=O)(=O)C1C | false | CC1CCCCC(C)(C)C(C)C1C | C=C1CS(=O)(=O)NNC=CC1=O | 202.235 | 47.9402 | -0.5485 | 4 | 2 | 23 | 75.27 |
CC(CC#N)C=CC1=COC=C1Cl | CC(C=Cc1cocc1Cl)CC#N | false | CCCC(C)CCC1CCCC1C | c1ccoc1 | 195.649 | 52.146 | 3.49598 | 2 | 0 | 23 | 36.93 |
COC1OCC2=C1CC(O)S2(=O)=O | COC1OCC2=C1CC(O)S2(=O)=O | true | CCC1CCC2C1CC(C)C2(C)C | O=S1(=O)CCC2=C1COC2 | 206.219 | 43.3186 | -0.6199 | 5 | 1 | 23 | 72.83 |
CS(=O)(=O)C1NC2CC=C(C=C)C12 | C=CC1=CCC2NC(S(C)(=O)=O)C12 | false | CCC1CCC2CC(C(C)(C)C)C12 | C1=CC2CNC2C1 | 199.275 | 51.9425 | 0.4612 | 3 | 1 | 26 | 46.17 |
NC(=N)C(=C)C1=CNC(C#N)=C1Cl | C=C(C(=N)N)c1c[nH]c(C#N)c1Cl | false | CCC1CCC(C(C)C(C)C)C1C | c1cc[nH]c1 | 194.625 | 51.4658 | 1.48895 | 2 | 3 | 20 | 89.45 |
NC(=O)CC1=C(N)C(Cl)=C(N1)C#N | N#Cc1[nH]c(CC(N)=O)c(N)c1Cl | false | CCC1CC(CC(C)C)C(C)C1C | c1cc[nH]c1 | 198.613 | 47.8285 | 0.14978 | 3 | 3 | 20 | 108.69 |
CC(C)C1=CN(C(=N)CN)C(=N)S1 | CC(C)c1cn(C(=N)CN)c(=N)s1 | false | CCC(C)C1CC(C(C)C)CC1C | N=c1[nH]ccs1 | 198.295 | 54.4318 | 0.93654 | 5 | 3 | 27 | 78.65 |
CCN1N(C)CC2CC2OS1(=O)=O | CCN1N(C)CC2CC2OS1(=O)=O | true | CCC1C(C)CC2CC2CC1(C)C | O=S1(=O)NNCC2CC2O1 | 206.267 | 46.9098 | -0.1814 | 4 | 0 | 27 | 49.85 |
CC1NCC2CC1(N)S(=O)(=O)NO2 | CC1NCC2CC1(N)S(=O)(=O)NO2 | true | CC1CCC2CCC(C)(C)C1(C)C2 | O=S1(=O)NOC2CNCC1C2 | 207.255 | 45.9286 | -1.7436 | 5 | 3 | 26 | 93.45 |
NC1=CC=C(COCC(=C)C#C)S1 | C#CC(=C)COCc1ccc(N)s1 | false | CCC(C)CCCC1CCC(C)C1 | c1ccsc1 | 193.271 | 56.3604 | 2.0363 | 3 | 1 | 24 | 35.25 |
CC(C#N)C(=O)C1=NSC(C=O)=N1 | CC(C#N)C(=O)c1nsc(C=O)n1 | false | CCC1CCC(C(C)C(C)CC)C1 | c1ncsn1 | 195.203 | 44.404 | 0.69298 | 6 | 0 | 18 | 83.71 |
CC1C(O)C(CC2CN12)S(C)(=O)=O | CC1C(O)C(S(C)(=O)=O)CC2CN21 | false | CC1C(C)C(C(C)(C)C)CC2CC21 | C1CCN2CC2C1 | 205.279 | 49.2116 | -0.7631 | 4 | 1 | 28 | 57.38 |
N=C1N2SC(=O)N=C2C2=CCC=C12 | N=C1C2=CCC=C2c2nc(=O)sn21 | false | CC1CC2C(C)C3CCCC3C2C1 | N=C1C2=CCC=C2c2nc(=O)sn21 | 191.215 | 50.1757 | 0.85727 | 5 | 1 | 18 | 58.74 |
CC1CN=C2SC(N)=CN2N(C)C1 | CC1CN=C2SC(N)=CN2N(C)C1 | true | CC1CCC2CC(C)CC2C(C)C1 | C1=CN2NCCCN=C2S1 | 198.295 | 55.7964 | 0.6453 | 5 | 1 | 27 | 44.86 |
CNC1(C=CC2=NSN=C12)C#CC | CC#CC1(NC)C=Cc2nsnc21 | false | CCCC1(CC)CCC2CCCC21 | C1=Cc2nsnc2C1 | 191.259 | 53.1307 | 1.0029 | 4 | 1 | 22 | 37.81 |
C=CC1OCC11NCC2=C1SN=C2 | C=CC1OCC12NCc1cnsc12 | false | CCC1CCC12CCC1CCCC12 | c1nsc2c1CNC21COC1 | 194.259 | 50.5687 | 1.0264 | 4 | 1 | 23 | 34.15 |
CNC(=S)NC(=N)C(N)C1(C)CO1 | CNC(=S)NC(=N)C(N)C1(C)CO1 | true | CCC(C)CC(C)C(C)C1(C)CC1 | C1CO1 | 202.283 | 54.8525 | -0.82623 | 4 | 4 | 27 | 86.46 |
CN1OC2CCC2OC=CNC1=S | CN1OC2CCC2OC=CNC1=S | true | CC1CCCCC2CCC2CC1C | S=C1NC=COC2CCC2ON1 | 200.263 | 51.6167 | 0.7567 | 3 | 1 | 25 | 33.73 |
CC12NC1C(=CC1CC21)S(O)(=O)=O | CC12NC1C(S(=O)(=O)O)=CC1CC12 | false | CC(C)(C)C1CC2CC2C2(C)CC12 | C1=CC2NC2C2CC12 | 201.247 | 46.5573 | 0.1383 | 3 | 2 | 24 | 76.31 |
COC1C(OCCOS1(=O)=O)C=C | C=CC1OCCOS(=O)(=O)C1OC | false | CCC1CCCCC(C)(C)C1CC | O=S1(=O)CCOCCO1 | 208.235 | 45.6058 | -0.1099 | 5 | 0 | 25 | 61.83 |
CN(C)C1=C(NC(=N)C#C)SN=C1 | C#CC(=N)Nc1sncc1N(C)C | false | CCC(C)CC1CCCC1C(C)C | c1cnsc1 | 194.263 | 56.6234 | 1.23147 | 4 | 2 | 23 | 52.01 |
CC1C2OC(OC12S(C)(=O)=O)C=O | CC1C2OC(C=O)OC12S(C)(=O)=O | false | CCC1CC2C(C)C2(C(C)(C)C)C1 | C1OC2CC2O1 | 206.219 | 42.5488 | -0.6826 | 5 | 0 | 23 | 69.67 |
CC1=NSC=C1C12CCCC1CO2 | Cc1nscc1C12CCCC1CO2 | false | CC1CCCC1C12CCCC1CC2 | c1nscc1C12CCCC1CO2 | 195.287 | 51.822 | 2.47712 | 3 | 0 | 26 | 22.12 |
O=S1(=O)NNC2C3=COCC3C=C12 | O=S1(=O)NNC2C3=COCC3C=C21 | false | CC1(C)CCC2C3CCCC3CC21 | O=S1(=O)NNC2C3=COCC3C=C21 | 200.219 | 44.5872 | -0.7796 | 4 | 2 | 21 | 67.43 |
CCOC1=C(Cl)C(=N)N(OC)N1C | CCOc1c(Cl)c(=N)n(OC)n1C | false | CCCC1C(C)C(C)C(CC)C1C | N=c1cc[nH][nH]1 | 205.645 | 47.9407 | 0.41657 | 5 | 1 | 25 | 52.17 |
CC1(O)C2CCNS(=O)(=O)C12CN | CC1(O)C2CCNS(=O)(=O)C21CN | false | CCC12C(CCCC1(C)C)C2(C)C | O=S1(=O)NCCC2CC21 | 206.267 | 47.4387 | -1.6122 | 4 | 3 | 27 | 92.42 |
C#CC1NC1C1NC1C1=NC=CS1 | C#CC1NC1C1NC1c1nccs1 | false | CCC1CC1C1CC1C1CCCC1 | c1csc(C2NC2C2CN2)n1 | 191.259 | 51.3234 | 0.1296 | 4 | 2 | 22 | 56.77 |
CN=C1C=CC23CC2S(=O)(=O)CN13 | CN=C1C=CC23CC2S(=O)(=O)CN13 | true | CCC1CCC23CC2C(C)(C)CC13 | N=C1C=CC23CC2S(=O)(=O)CN13 | 198.247 | 49.2608 | -0.2165 | 3 | 0 | 23 | 49.74 |
CN1CC2(CNNC1=S)OC2CN | CN1CC2(CNNC1=S)OC2CN | true | CCC1CC12CCCC(C)C(C)C2 | S=C1NCC2(CNN1)CO2 | 202.283 | 53.0248 | -1.5928 | 4 | 3 | 27 | 65.85 |
S=C1NCC2(CC3C=CC2C=C3)N1 | S=C1NCC2(CC3C=CC2C=C3)N1 | true | CC1CCC2(C1)CC1CCC2CC1 | S=C1NCC2(CC3C=CC2C=C3)N1 | 192.287 | 56.3444 | 0.965 | 1 | 2 | 25 | 24.06 |
NC(=S)N(NC(=O)CCC=C)C=O | C=CCCC(=O)NN(C=O)C(N)=S | false | CCCCC(C)CC(CC)C(C)C | 201.251 | 52.2621 | -0.3142 | 3 | 2 | 24 | 75.43 | |
NCC1(CN2C(=O)SC=C2N1)C#C | C#CC1(CN)Cn2c(csc2=O)N1 | false | CCC1(CC)CC2CCC(C)C2C1 | O=c1scc2n1CCN2 | 195.247 | 52.8201 | -0.334 | 5 | 2 | 22 | 60.05 |
C=CC1=CN2C(=N)SN=C2NC1=O | C=Cc1cn2c(=N)snc2[nH]c1=O | false | CCC1CC2C(C)CCC2CC1C | N=c1snc2[nH]c(=O)ccn12 | 194.219 | 49.6354 | 0.20657 | 5 | 2 | 19 | 74.01 |
N=CN1NCC2=CSC=C2CC=C1 | N=CN1C=CCc2cscc2CN1 | false | CCC1CCCC2CCCC2CC1 | C1=CNNCc2cscc2C1 | 193.275 | 54.6254 | 1.73157 | 3 | 2 | 24 | 39.12 |
OCS(=O)(=O)N1C=NC2=C1CCO2 | O=S(=O)(CO)n1cnc2c1CCO2 | false | CCC(C)(C)C1CCC2CCCC21 | c1nc2c([nH]1)CCO2 | 204.207 | 42.8296 | -1.0543 | 6 | 1 | 21 | 81.42 |
C1CCC=CCC2=C(OC1)C=CS2 | C1=CCc2sccc2OCCCC1 | false | C1CCCCC2CCCC2CCC1 | C1=CCc2sccc2OCCCC1 | 194.299 | 56.509 | 3.4095 | 2 | 0 | 27 | 9.23 |
CC1=C(C=CS1)C#CCCNN=C | C=NNCCC#Cc1ccsc1C | false | CCCCCCCC1CCCC1C | c1ccsc1 | 192.287 | 58.1027 | 2.00332 | 3 | 1 | 25 | 24.39 |
CC=CC1=CCOC2=C1C(C)=NS2 | CC=CC1=CCOc2snc(C)c21 | false | CCCC1CCCC2CCC(C)C12 | C1=Cc2cnsc2OC1 | 193.271 | 55.137 | 2.80342 | 3 | 0 | 24 | 22.12 |
CNNC=C(O)C1=CSC=C1NC | CNNC=C(O)c1cscc1NC | false | CCCCC(C)C1CCCC1CC | c1ccsc1 | 199.279 | 56.6669 | 1.3702 | 5 | 4 | 26 | 56.32 |
CN(C)C(=S)N1NCCC1CC=C | C=CCC1CCNN1C(=S)N(C)C | false | CCCC1CCCC1C(C)C(C)C | C1CNNC1 | 199.323 | 59.3457 | 0.9879 | 2 | 1 | 30 | 18.51 |
CCNC1=CSC(CC(=C)CC)=N1 | C=C(CC)Cc1nc(NCC)cs1 | false | CCCC1CCC(CC(C)CC)C1 | c1cscn1 | 196.319 | 59.4127 | 3.0836 | 3 | 1 | 29 | 24.92 |
CC1CC1NCC1(CN1)S(N)(=O)=O | CC1CC1NCC1(S(N)(=O)=O)CN1 | false | CC1CC1CCC1(C(C)(C)C)CC1 | C1CC1NCC1CN1 | 205.283 | 49.4126 | -1.4276 | 4 | 3 | 28 | 94.13 |
CC1CS(=O)(=O)N(C(C)=C)S1(=O)=O | C=C(C)N1S(=O)(=O)CC(C)S1(=O)=O | false | CC(C)C1C(C)(C)CC(C)C1(C)C | O=S1(=O)CCS(=O)(=O)N1 | 225.291 | 48.8216 | -0.1163 | 4 | 0 | 24 | 71.52 |
CNN1C(=CCS1(=O)=O)C#CC=C | C=CC#CC1=CCS(=O)(=O)N1NC | false | CCCCC1CCC(C)(C)C1CC | O=S1(=O)CC=CN1 | 198.247 | 50.7415 | -0.1605 | 3 | 1 | 23 | 49.41 |
CC(C)C(N1C(C)C1C)S(O)(=O)=O | CC(C)C(N1C(C)C1C)S(=O)(=O)O | false | CC(C)C(C1C(C)C1C)C(C)(C)C | C1CN1 | 207.295 | 50.9376 | 0.9489 | 3 | 1 | 30 | 57.38 |
COC1=NC(=CS1)C(CO)CC#C | C#CCC(CO)c1csc(OC)n1 | false | CCCC(CC)C1CCC(CC)C1 | c1cscn1 | 197.259 | 51.9428 | 1.2509 | 4 | 1 | 24 | 42.35 |
CC1OC=CCN2SC(=NN)N=C12 | CC1OC=CCn2sc(=NN)nc21 | false | CCC1CC2CCCCC(C)C2C1 | N=c1nc2n(s1)CC=COC2 | 198.251 | 48.4944 | 0.3239 | 6 | 1 | 23 | 65.43 |
CC=C1CC(C)C2=NSC(CN)=C12 | CC=C1CC(C)c2nsc(CN)c21 | false | CCC1CCC2C(C)CC(CC)C12 | C=C1CCc2nscc21 | 194.303 | 56.6884 | 2.5123 | 3 | 1 | 27 | 38.91 |
CNC(=S)N1CC1C1(CCN1)C#N | CNC(=S)N1CC1C1(C#N)CCN1 | false | CCC(C)C1CC1C1(CC)CCC1 | C1CC(C2CN2)N1 | 196.279 | 53.1154 | -0.56942 | 3 | 2 | 25 | 50.86 |
CS(=O)(=O)C=CC1=CC(CO)=CO1 | CS(=O)(=O)C=Cc1cc(CO)co1 | false | CCC1CCC(CCC(C)(C)C)C1 | c1ccoc1 | 202.231 | 48.5086 | 0.7872 | 4 | 1 | 23 | 67.51 |
CC(C)(O)C1=CC(CC#N)=C(O)S1 | CC(C)(O)c1cc(CC#N)c(O)s1 | false | CCCC1CC(C(C)(C)C)CC1C | c1ccsc1 | 197.259 | 50.5456 | 1.74718 | 4 | 2 | 24 | 64.25 |
COC1C2CC1C1NCC2S1(=O)=O | COC1C2CC1C1NCC2S1(=O)=O | true | CCC1C2CC1C1CCC2C1(C)C | O=S1(=O)C2CNC1C1CC2C1 | 203.263 | 46.8925 | -0.6362 | 4 | 1 | 26 | 55.4 |
CC1=CCNC(=S)NC(=C)C1CN | C=C1NC(=S)NCC=C(C)C1CN | false | CCC1C(C)CCCC(C)CC1C | C=C1CC=CCNC(=S)N1 | 197.307 | 59.1778 | 0.499 | 2 | 3 | 28 | 50.08 |
COC1=NN=C(COC(C)C#N)S1 | COc1nnc(COC(C)C#N)s1 | false | CCC(C)CCC1CCC(CC)C1 | c1nncs1 | 199.235 | 46.325 | 0.97538 | 6 | 0 | 22 | 68.03 |
COC1=C(N)C=C(S1)C1C=CC=C1 | COc1sc(C2C=CC=C2)cc1N | false | CCC1CC(C2CCCC2)CC1C | C1=CC(c2cccs2)C=C1 | 193.271 | 56.3044 | 2.5485 | 3 | 1 | 24 | 35.25 |
COCC1=NN(C=C1C)S(C)(=O)=O | COCc1nn(S(C)(=O)=O)cc1C | false | CCCC1CC(C(C)(C)C)CC1C | c1cn[nH]c1 | 204.251 | 47.9188 | 0.14562 | 5 | 0 | 25 | 61.19 |
NC1C=CCCNC1CS(N)(=O)=O | NC1C=CCCNC1CS(N)(=O)=O | true | CC1CCCCCC1CC(C)(C)C | C1=CCCNCC1 | 205.283 | 51.4973 | -1.4797 | 4 | 3 | 28 | 98.21 |
NC1=CSC2=C1N=C1NCC=C1C2 | Nc1csc2c1N=C1NCC=C1C2 | false | CC1CCC2CC3CCCC3CC12 | C1=C2Cc3sccc3N=C2NC1 | 191.259 | 55.6161 | 1.446 | 4 | 2 | 22 | 50.41 |
CC1CCNN2C(CCNC2=S)C1 | CC1CCNN2C(=S)NCCC2C1 | false | CC1CCCC2C(C)CCCC2C1 | S=C1NCCC2CCCCNN12 | 199.323 | 57.2454 | 0.8697 | 2 | 2 | 30 | 27.3 |
CCCS(=O)(=O)C1=NCC(C)=NN1 | CCCS(=O)(=O)C1=NCC(C)=NN1 | true | CCCC(C)(C)C1CCC(C)CC1 | C1=NCC=NN1 | 203.267 | 52.6245 | 0.1463 | 5 | 1 | 26 | 70.89 |
OS(=O)(=O)CC1CN(CCC#C)C1 | C#CCCN1CC(CS(=O)(=O)O)C1 | false | CCCCC1CC(CC(C)(C)C)C1 | C1CNC1 | 203.263 | 49.7956 | -0.1707 | 3 | 1 | 26 | 57.61 |
CC1COC=C(C(N)=N)S(=O)(=O)C1 | CC1COC=C(C(=N)N)S(=O)(=O)C1 | false | CC1CCCC(C(C)C)C(C)(C)C1 | O=S1(=O)C=COCCC1 | 204.251 | 48.8999 | -0.15513 | 4 | 2 | 25 | 93.24 |
CC1NN=CCC2=C1SN(C)C2=N | CC1NN=CCc2c1sn(C)c2=N | false | CC1CC2C(C)CCCCC2C1C | N=c1[nH]sc2c1CC=NNC2 | 196.279 | 52.8914 | 0.75857 | 5 | 2 | 25 | 53.17 |
ON=C1CC=CCNC(=S)N(O)C1 | ON=C1CC=CCNC(=S)N(O)C1 | true | CCC1CCCCCC(C)C(C)C1 | N=C1CC=CCNC(=S)NC1 | 201.251 | 52.0717 | 0.3422 | 4 | 3 | 24 | 68.09 |
CN(C(N)=S)C1=CC2(CN2)CC1O | CN(C(N)=S)C1=CC2(CN2)CC1O | true | CC(C)C(C)C1CC2(CC2)CC1C | C1=CC2(CC1)CN2 | 199.279 | 53.9889 | -0.8477 | 3 | 3 | 26 | 71.43 |
CC1C2CC1(O)CONC(=S)N2N | CC1C2CC1(O)CONC(=S)N2N | true | CC1CCCC2(C)CC(C1C)C2C | S=C1NOCC2CC(C2)N1 | 203.267 | 50.2309 | -0.8787 | 4 | 3 | 26 | 70.75 |
CC1(C)CNC(=S)N(O)CC11CC1 | CC1(C)CNC(=S)N(O)CC12CC2 | false | CC1CCC(C)(C)C2(CC2)CC1C | S=C1NCCC2(CC2)CN1 | 200.307 | 54.5412 | 1.3721 | 2 | 2 | 29 | 35.5 |
CCCCC1=NC(NS1)=NOCC | CCCCc1nc(=NOCC)[nH]s1 | false | CCCCC1CCC(CCCC)C1 | N=c1ncs[nH]1 | 201.295 | 52.2657 | 1.666 | 4 | 1 | 28 | 50.27 |
COCCC12CCC1NC(=S)N2O | COCCC12CCC1NC(=S)N2O | true | CCCCC12CCC1CC(C)C2C | S=C1NC2CCC2N1 | 202.279 | 51.6052 | 0.5034 | 3 | 2 | 27 | 44.73 |
O=S1(=O)OCCC23CNCCC12O3 | O=S1(=O)OCCC23CNCCC21O3 | false | CC1(C)CCCC23CCCCC12C3 | O=S1(=O)OCCC23CNCCC21O3 | 205.235 | 43.5225 | -0.8049 | 5 | 1 | 24 | 67.93 |
CCC1C2C=C(C1C2N)S(O)(=O)=O | CCC1C2C=C(S(=O)(=O)O)C1C2N | false | CCC1C2CC(C(C)(C)C)C1C2C | C1=CC2CC1C2 | 203.263 | 48.368 | 0.3712 | 3 | 2 | 26 | 80.39 |
N=CN1C(=S)NCC(C#C)=C1C#C | C#CC1=C(C#C)N(C=N)C(=S)NC1 | false | CCC1CCC(C)C(CC)C1CC | S=C1NC=CCN1 | 189.243 | 55.9154 | 0.30407 | 2 | 2 | 20 | 39.12 |
NC1C(NC(N)=S)=CC2=C1C=CN2 | NC(=S)NC1=Cc2[nH]ccc2C1N | false | CC(C)CC1CC2CCCC2C1C | C1=Cc2[nH]ccc2C1 | 194.263 | 55.6192 | 0.2022 | 2 | 4 | 23 | 79.86 |
O=C1CC(C#C)N2CC2S(=O)(=O)N1 | C#CC1CC(=O)NS(=O)(=O)C2CN12 | false | CCC1CC(C)CC(C)(C)C2CC12 | O=C1CCN2CC2S(=O)(=O)N1 | 200.219 | 44.7945 | -1.5204 | 4 | 1 | 21 | 66.25 |
CN1CC2C(C1)N2N(C=O)C(N)=S | CN1CC2C(C1)N2N(C=O)C(N)=S | true | CCC(C(C)C)C1C2CC(C)CC21 | C1NCC2NC12 | 200.267 | 51.6004 | -1.3984 | 4 | 1 | 25 | 52.58 |
CCOC(=C)C1=NSN2CCN=C12 | C=C(OCC)C1=NSN2CCN=C12 | false | CCCC(C)C1CCC2CCCC21 | C1=NSN2CCN=C12 | 197.263 | 54.8 | 1.2685 | 5 | 0 | 24 | 37.19 |
ON=COC1CC1C1CCS1(=O)=O | O=S1(=O)CCC1C1CC1OC=NO | false | CCCCC1CC1C1CCC1(C)C | O=S1(=O)CCC1C1CC1 | 205.235 | 45.4503 | -0.0039 | 5 | 1 | 24 | 75.96 |
N=C1NC(C#C)=C2C1NNS2(=O)=O | C#CC1=C2C(NNS2(=O)=O)C(=N)N1 | false | CCC1CC(C)C2CCC(C)(C)C12 | N=C1NC=C2C1NNS2(=O)=O | 198.207 | 45.7006 | -1.78213 | 4 | 4 | 19 | 94.08 |
CC1CC(C1=O)C1=CC(C)=C(N)S1 | Cc1cc(C2CC(C)C2=O)sc1N | false | CC1CC(C2CC(C)C2C)CC1C | O=C1CCC1c1cccs1 | 195.287 | 54.9974 | 2.33122 | 3 | 1 | 26 | 43.09 |
CC1CC1C(=C)C12CN1C(=S)NC2 | C=C(C1CC1C)C12CNC(=S)N1C2 | false | CC1CC1C(C)C12CCC(C)C1C2 | C=C(C1CC1)C12CNC(=S)N1C2 | 194.303 | 56.4487 | 1.1411 | 1 | 1 | 27 | 15.04 |
O=CNN1CC=COC2=C1SC=C2 | O=CNN1CC=COc2ccsc21 | false | CCCC1CCCCC2CCCC12 | C1=COc2ccsc2NC1 | 196.231 | 50.6327 | 1.1216 | 4 | 1 | 21 | 41.57 |
OC1C=CC2=C(NC(=O)S2)OC1=C | C=C1Oc2[nH]c(=O)sc2C=CC1O | false | CC1CC2CCC(C)C(C)CC2C1 | C=C1CC=Cc2sc(=O)[nH]c2O1 | 197.215 | 49.7485 | 0.7166 | 4 | 2 | 20 | 62.32 |
CC1C=CC(C)=CN2C(=N)SN=C12 | CC1=Cn2c(nsc2=N)C(C)C=C1 | false | CC1CCC(C)C2CCC(C)C2C1 | N=c1snc2n1C=CC=CC2 | 193.275 | 53.4607 | 1.95817 | 4 | 1 | 24 | 41.67 |
CNC1C=CNS(=O)(=O)ON=C1C | CNC1C=CNS(=O)(=O)ON=C1C | true | CCC1CCCC(C)(C)CCC1C | O=S1(=O)NC=CCC=NO1 | 205.239 | 48.2372 | -0.6714 | 5 | 2 | 24 | 79.79 |
CC1NNS(=O)(=O)C2CC1(C2)C=C | C=CC12CC(C1)S(=O)(=O)NNC2C | false | CCC12CC(C1)C(C)(C)CCC2C | O=S1(=O)NNCC2CC1C2 | 202.279 | 50.3052 | 0.1473 | 3 | 2 | 27 | 58.2 |
S=C(NOCC1CC1)NN=CC#C | C#CC=NNC(=S)NOCC1CC1 | false | CCCCCC(C)CCCC1CC1 | C1CC1 | 197.263 | 54.8704 | 0.4111 | 3 | 2 | 24 | 45.65 |
CCC#CC(O)C1=C(CO)SN=C1 | CCC#CC(O)c1cnsc1CO | false | CCCCC(C)C1CCCC1CC | c1cnsc1 | 197.259 | 51.0636 | 1.0822 | 4 | 2 | 24 | 53.35 |
CC1=NSC(O)=C1C#CC1CCC1 | Cc1nsc(O)c1C#CC1CCC1 | false | CC1CCC(C)C1CCC1CCC1 | C(#CC1CCC1)c1cnsc1 | 193.271 | 52.7348 | 2.30872 | 3 | 1 | 24 | 33.12 |
O=CC1C2NC(=S)NC3=NOCC123 | O=CC1C2NC(=S)NC3=NOCC312 | false | CCC1C2CC(C)CC3CCCC312 | S=C1NC2=NOCC23CC3N1 | 197.219 | 48.0314 | -1.0085 | 4 | 2 | 20 | 62.72 |
CC1C2NC3C1C(C)NC2S3(=O)=O | CC1NC2C3NC(C1C3C)S2(=O)=O | false | CC1CC2C3CC(C1C3C)C2(C)C | O=S1(=O)C2NC3CC2CNC31 | 202.279 | 48.6712 | -0.7172 | 4 | 2 | 27 | 58.2 |
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