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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NC(=NS1)C1(O)C2OC1C=C2 | Cc1nc(C2(O)C3C=CC2O3)ns1 | false | CC1CCC(C2(C)C3CCC2C3)C1 | C1=CC2OC1C2c1ncsn1 | 196.231 | 46.3438 | 0.37132 | 5 | 1 | 21 | 55.24 |
NC(=S)N1N=COC(C=C)=CC1=N | C=CC1=CC(=N)N(C(N)=S)N=CO1 | false | CCC1CCCC(C(C)C)C(C)C1 | N=C1C=COC=NN1 | 196.235 | 54.2081 | 0.55267 | 4 | 2 | 21 | 74.7 |
COC1(CC2C(O)C2S1(=O)=O)OC | COC1(OC)CC2C(O)C2S1(=O)=O | false | CCC1(CC)CC2C(C)C2C1(C)C | O=S1(=O)CCC2CC21 | 208.235 | 43.5706 | -0.8892 | 5 | 1 | 25 | 72.83 |
OC1(CC=COCS(=O)(=O)C1)C=C | C=CC1(O)CC=COCS(=O)(=O)C1 | false | CCC1(C)CCCCCC(C)(C)C1 | O=S1(=O)CCCC=COC1 | 204.247 | 48.6426 | 0.2098 | 4 | 1 | 25 | 63.6 |
CC1(N)CCC1N1NCCNC1=S | CC1(N)CCC1N1NCCNC1=S | true | CC1CCCCC1C1CCC1(C)C | S=C1NCCNN1C1CCC1 | 200.311 | 56.0568 | -0.4391 | 3 | 3 | 29 | 53.32 |
C=NN1CCC2COC(O2)S1(=O)=O | C=NN1CCC2COC(O2)S1(=O)=O | true | CCC1CCC2CCC(C2)C1(C)C | O=S1(=O)NCCC2COC1O2 | 206.223 | 44.4048 | -0.6635 | 5 | 0 | 23 | 68.2 |
CCC1=C(OC=C)C2=C(O1)SN=C2 | C=COc1c(CC)oc2sncc12 | false | CCCC1C(CC)CC2CCCC21 | c1cc2cnsc2o1 | 195.243 | 52.089 | 2.974 | 4 | 0 | 22 | 35.26 |
NCC1=C(CC(=O)OC=C)N=NS1 | C=COC(=O)Cc1nnsc1CN | false | CCCC(C)CC1CCCC1CC | c1csnn1 | 199.235 | 47.7934 | 0.226 | 6 | 1 | 22 | 78.1 |
NC1C2CC1ON=C1SC=C(N2)S1 | NC1C2CC1ON=C1SC=C(N2)S1 | true | CC1C2CCC3CCC(C3)CC1C2 | C1=C2NC3CC(C3)ON=C(S1)S2 | 215.303 | 55.0891 | 0.6243 | 6 | 2 | 22 | 59.64 |
CC#CC1CNC(=NC1)S(O)(=O)=O | CC#CC1CN=C(S(=O)(=O)O)NC1 | false | CCCC1CCC(C(C)(C)C)CC1 | C1=NCCCN1 | 202.235 | 48.7933 | -0.5271 | 4 | 2 | 23 | 78.76 |
O=S1(=O)C2OCC=C2C2=CSC=C12 | O=S1(=O)c2cscc2C2=CCOC21 | false | CC1(C)C2CCCC2C2CCCC21 | O=S1(=O)c2cscc2C2=CCOC21 | 214.267 | 49.2218 | 1.2751 | 4 | 0 | 19 | 43.37 |
NCC1=NC(OC(=C)CO)=C(N)S1 | C=C(CO)Oc1nc(CN)sc1N | false | CCC(C)CC1CC(CC)CC1C | c1cscn1 | 201.251 | 51.2716 | 0.0688 | 6 | 3 | 24 | 94.39 |
CN1C=COCC1=NS(=O)(=O)CO | CN1C=COCC1=NS(=O)(=O)CO | true | CCC(C)(C)CC1CCCCC1C | N=C1COC=CN1 | 206.223 | 46.2956 | -0.9023 | 4 | 1 | 23 | 79.2 |
OCC12C(O)CC1C1CC1S2(=O)=O | O=S1(=O)C2CC2C2CC(O)C21CO | false | CCC12C(C)CC1C1CC1C2(C)C | O=S1(=O)C2CCC2C2CC21 | 204.247 | 44.7454 | -1.0848 | 4 | 2 | 25 | 74.6 |
CC1=NSC2=C1C1CC(C1)C(=C)C2 | C=C1Cc2snc(C)c2C2CC1C2 | false | CC1CC2CCC(C)C2C2CC1C2 | C=C1Cc2sncc2C2CC1C2 | 191.299 | 55.16 | 3.05742 | 2 | 0 | 26 | 12.89 |
CC1C(COC(N)=O)N1S(C)(=O)=O | CC1C(COC(N)=O)N1S(C)(=O)=O | true | CC(C)CCC1C(C)C1C(C)(C)C | C1CN1 | 208.239 | 45.4682 | -0.886 | 4 | 1 | 25 | 89.47 |
CS(=O)(=O)C(=C)CN1CCCCC1 | C=C(CN1CCCCC1)S(C)(=O)=O | false | CC(CC1CCCCC1)C(C)(C)C | C1CCNCC1 | 203.307 | 54.2748 | 1.0306 | 3 | 0 | 30 | 37.38 |
CNC(C)C(C)NCC1=CN=NS1 | CNC(C)C(C)NCc1cnns1 | false | CCC(C)C(C)CCC1CCCC1 | c1csnn1 | 200.311 | 54.7324 | 0.6241 | 5 | 2 | 29 | 49.84 |
CCCNNC(=S)NC1=CSN=C1 | CCCNNC(=S)Nc1cnsc1 | false | CCCCCC(C)CC1CCCC1 | c1cnsc1 | 216.335 | 59.7641 | 1.3441 | 4 | 3 | 25 | 48.98 |
CCOC=CNC(=S)N(N)C=CC | CC=CN(N)C(=S)NC=COCC | false | CCCCCCC(C)C(C)CCC | 201.295 | 57.3401 | 1.0779 | 3 | 2 | 28 | 50.52 | |
CC1(CC=CC1=CNC(N)=S)C#C | C#CC1(C)CC=CC1=CNC(N)=S | false | CCC1(C)CCCC1CCC(C)C | C=C1C=CCC1 | 192.287 | 58.7011 | 1.3029 | 1 | 2 | 25 | 38.05 |
CC12C(CC(O)CC1N)NS2(=O)=O | CC12C(N)CC(O)CC1NS2(=O)=O | false | CC1CC(C)C2(C)C(C1)CC2(C)C | O=S1(=O)NC2CCCCC21 | 206.267 | 47.4647 | -1.4713 | 4 | 3 | 27 | 92.42 |
COC(=CC)S(=O)(=O)N(N)C=NO | CC=C(OC)S(=O)(=O)N(N)C=NO | false | CCCC(C)C(C)(C)C(CC)CC | 209.227 | 45.9907 | -0.5829 | 6 | 2 | 24 | 105.22 | |
CC1(COC2(CC2)C1)S(=O)(=O)C#C | C#CS(=O)(=O)C1(C)COC2(CC2)C1 | false | CCC(C)(C)C1(C)CCC2(CC2)C1 | C1COC2(C1)CC2 | 200.259 | 48.6918 | 0.7035 | 3 | 0 | 25 | 43.37 |
O=S1(=O)NC=CCCOC2CCC12 | O=S1(=O)NC=CCCOC2CCC21 | false | CC1(C)CCCCCCC2CCC21 | O=S1(=O)NC=CCCOC2CCC21 | 203.263 | 48.5745 | 0.3708 | 3 | 1 | 26 | 55.4 |
CCCC1NCCC1N(N)C(N)=S | CCCC1NCCC1N(N)C(N)=S | true | CCCC1CCCC1C(C)C(C)C | C1CCNC1 | 202.327 | 57.9155 | -0.0637 | 3 | 3 | 31 | 67.31 |
C1CNC(C1)C1=CSC2=C1C=CS2 | c1cc2c(C3CCCN3)csc2s1 | false | C1CCC(C2CCC3CCCC32)C1 | c1cc2c(C3CCCN3)csc2s1 | 209.339 | 59.6797 | 3.3873 | 3 | 1 | 24 | 12.03 |
C=COC=CC1CC2OC1S2(=O)=O | C=COC=CC1CC2OC1S2(=O)=O | true | CCCCCC1CC2CC1C2(C)C | O=S1(=O)C2CCC1O2 | 202.231 | 46.1098 | 0.7773 | 4 | 0 | 23 | 52.6 |
CC(O)CC=CC1=NSC=C1C#N | CC(O)CC=Cc1nscc1C#N | false | CCC1CCCC1CCCC(C)C | c1cnsc1 | 194.259 | 52.1608 | 1.79888 | 4 | 1 | 23 | 56.91 |
NN=CN1C2C=CC3=C(SN=C3)C12 | NN=CN1C2C=Cc3cnsc3C21 | false | CCCC1C2CCC3CCCC3C12 | C1=CC2NC2c2sncc21 | 192.247 | 52.1954 | 0.7972 | 4 | 1 | 21 | 54.28 |
ONC(=S)N1C=NC=C1CCC=O | O=CCCc1cncn1C(=S)NO | false | CCCCC1CCCC1C(C)CC | c1c[nH]cn1 | 199.235 | 49.5302 | 0.1264 | 5 | 2 | 22 | 67.15 |
CON(C(C=NN)C(C)C)C(N)=S | CON(C(N)=S)C(C=NN)C(C)C | false | CCCC(C(C)C)C(CC)C(C)C | 204.299 | 56.9388 | 0.0625 | 4 | 2 | 29 | 76.87 | |
OS(=O)(=O)CCC1=CC=C(Cl)C=C1 | O=S(=O)(O)CCc1ccc(Cl)cc1 | false | CC1CCC(CCC(C)(C)C)CC1 | c1ccccc1 | 220.677 | 51.5716 | 1.7703 | 2 | 1 | 22 | 54.37 |
CN(C)S(=O)(=O)C1CC2CC1(C)N2 | CN(C)S(=O)(=O)C1CC2CC1(C)N2 | true | CC(C)C(C)(C)C1CC2CC1(C)C2 | C1CC2CC1N2 | 204.295 | 50.9575 | -0.2293 | 3 | 1 | 29 | 49.41 |
CCC1=CC(ONC(=O)C#C)=CS1 | C#CC(=O)NOc1csc(CC)c1 | false | CCC(C)CCC1CCC(CC)C1 | c1ccsc1 | 195.243 | 51.3007 | 1.3537 | 3 | 1 | 22 | 38.33 |
CC1C(=CC#N)C2=C(O)C(O)=C1S2 | CC1C(=CC#N)c2sc1c(O)c2O | false | CCCC1C(C)C2CC1C(C)C2C | C=C1Cc2ccc1s2 | 193.227 | 49.6536 | 2.18338 | 4 | 2 | 20 | 64.25 |
CC1=CNC2=NS(=O)(=O)CC=NN12 | CC1=CNC2=NS(=O)(=O)CC=NN12 | true | CC1CCC2CC(C)(C)CCCC12 | O=S1(=O)CC=NN2C=CNC2=N1 | 200.223 | 48.4455 | -0.5619 | 5 | 1 | 21 | 74.13 |
CC1=CN(C=C1OC=C)S(C)(=O)=O | C=COc1cn(S(C)(=O)=O)cc1C | false | CCCC1CC(C(C)(C)C)CC1C | c1cc[nH]c1 | 201.247 | 50.2358 | 1.12652 | 4 | 0 | 24 | 48.3 |
NC1=CN=C(S1)C#CCOC1CC1 | Nc1cnc(C#CCOC2CC2)s1 | false | CC1CCC(CCCCC2CC2)C1 | C(#Cc1nccs1)COC1CC1 | 194.259 | 52.3784 | 1.2558 | 4 | 1 | 23 | 48.14 |
CCCNCCC1=CC(=NS1)C#N | CCCNCCc1cc(C#N)ns1 | false | CCCCCCC1CCC(CC)C1 | c1cnsc1 | 195.291 | 53.6937 | 1.55688 | 4 | 1 | 26 | 48.71 |
CN1C=NN2C(COS2(=O)=O)=C1C | CC1=C2COS(=O)(=O)N2N=CN1C | false | CC1CCC2C(CCC2(C)C)C1C | O=S1(=O)OCC2=CNC=NN21 | 203.223 | 45.6658 | -0.3164 | 5 | 0 | 22 | 62.21 |
CCC(=CNS(=O)(=O)C(C)C)C#N | CCC(C#N)=CNS(=O)(=O)C(C)C | false | CCC(CC)CCC(C)(C)C(C)C | 202.279 | 51.1785 | 1.13168 | 3 | 1 | 27 | 69.96 | |
CC1=C2NCCON=C(C)C(S2)=N1 | CC1=NOCCNc2sc1nc2C | false | CC1CC2CC1CCCCCC2C | C1=NOCCNc2cnc1s2 | 197.263 | 53.5037 | 1.61762 | 5 | 1 | 24 | 46.51 |
CC(N)(CO)CC1=NN=C(CO)S1 | CC(N)(CO)Cc1nnc(CO)s1 | false | CCC1CCC(CC(C)(C)CC)C1 | c1nncs1 | 203.267 | 49.214 | -0.7174 | 6 | 3 | 26 | 92.26 |
CC1CNS(=O)(=O)C2CC2N=CN1 | CC1CNS(=O)(=O)C2CC2N=CN1 | true | CC1CCCC2CC2C(C)(C)CC1 | O=S1(=O)NCCNC=NC2CC21 | 203.267 | 50.2052 | -0.9333 | 4 | 2 | 26 | 70.56 |
CC(=CCC(N)C1CN1)S(O)(=O)=O | CC(=CCC(N)C1CN1)S(=O)(=O)O | false | CC(CCC(C)C(C)(C)C)C1CC1 | C1CN1 | 206.267 | 49.6887 | -0.5328 | 4 | 3 | 27 | 102.33 |
NS(=O)(=O)C(=C)C=CC1=CSC=N1 | C=C(C=Cc1cscn1)S(N)(=O)=O | false | CC(CCC1CCCC1)C(C)(C)C | c1cscn1 | 216.287 | 53.3952 | 0.9585 | 4 | 1 | 21 | 73.05 |
OC1C2CC=CC3C(C23O)S1(=O)=O | O=S1(=O)C(O)C2CC=CC3C1C32O | false | CC1C2CCCC3C(C1(C)C)C23C | O=S1(=O)CC2CC=CC3C2C31 | 202.231 | 44.4014 | -0.9612 | 4 | 2 | 23 | 74.6 |
CCCC1=C(O)SN=C1C(C)C=C | C=CC(C)c1nsc(O)c1CCC | false | CCCC1C(C)CCC1C(C)CC | c1cnsc1 | 197.303 | 56.3858 | 3.0907 | 3 | 1 | 28 | 33.12 |
O=S1(=O)COC1C1C2CC1NCC2 | O=S1(=O)COC1C1C2CCNC1C2 | false | CC1(C)CCC1C1C2CCCC1C2 | O=S1(=O)COC1C1C2CCNC1C2 | 203.263 | 46.6645 | -0.287 | 4 | 1 | 26 | 55.4 |
CC(CNS(C)(=O)=O)COCC=O | CC(CNS(C)(=O)=O)COCC=O | true | CCCCCC(C)CCC(C)(C)C | 209.267 | 48.8935 | -0.6128 | 4 | 1 | 28 | 72.47 | |
CC(C)C1=NSC(OCON=C)=C1 | C=NOCOc1cc(C(C)C)ns1 | false | CCCCCC1CCC(C(C)C)C1 | c1cnsc1 | 200.263 | 52.332 | 2.235 | 5 | 0 | 25 | 43.71 |
C=CC1NS(=O)(=O)CC2=C1ON=N2 | C=CC1NS(=O)(=O)Cc2nnoc21 | false | CCC1CC(C)(C)CC2CCCC12 | O=S1(=O)Cc2nnoc2CN1 | 201.207 | 42.9955 | -0.2703 | 5 | 1 | 20 | 85.09 |
CC(OC1=C(N=C(C)S1)C#N)C#C | C#CC(C)Oc1sc(C)nc1C#N | false | CCC(C)CC1CC(C)CC1CC | c1cscn1 | 192.243 | 50.489 | 1.7237 | 4 | 0 | 21 | 45.91 |
C1COC(NNC2=CN=CS2)=NC1 | c1ncc(NNC2=NCCCO2)s1 | false | C1CCC(CCC2CCCC2)CC1 | c1ncc(NNC2=NCCCO2)s1 | 198.251 | 51.7434 | 0.8359 | 6 | 2 | 23 | 58.54 |
C=C1OS(=O)(=O)C2OC1C1CC2C1 | C=C1OS(=O)(=O)C2OC1C1CC2C1 | true | CC1CC(C)(C)C2CC1C1CC2C1 | C=C1OS(=O)(=O)C2OC1C1CC2C1 | 202.231 | 44.0198 | 0.6112 | 4 | 0 | 23 | 52.6 |
CC1=CON2SC(C=C2)=NN=CN1 | Cc1con2sc(nnc[nH]1)C=C2 | false | CC1CCCCC2CCC(CC1)C2 | C1=Cn2occ[nH]cnnc1s2 | 196.235 | 49.7327 | 1.75922 | 5 | 1 | 21 | 59.64 |
CC=CCN1CC1CN(C)C(N)=S | CC=CCN1CC1CN(C)C(N)=S | true | CCCCC1CC1CC(C)C(C)C | C1CN1 | 199.323 | 59.5904 | 0.4221 | 2 | 1 | 30 | 32.27 |
CCC1C2CN2C2=C1SN(C)C2=O | CCC1c2sn(C)c(=O)c2N2CC12 | false | CCC1C2CC2C2C(C)C(C)CC12 | O=c1[nH]sc2c1N1CC1C2 | 196.275 | 53.726 | 1.1426 | 4 | 0 | 25 | 25.01 |
CC1NCC(C=C)N2C(=O)SN=C12 | C=CC1CNC(C)c2nsc(=O)n21 | false | CCC1CCC(C)C2CCC(C)C12 | O=c1snc2n1CCNC2 | 197.263 | 52.0257 | 0.6961 | 5 | 1 | 24 | 46.92 |
CC1(C)N2CC(O)S(=O)(=O)C12C=O | CC1(C)N2CC(O)S(=O)(=O)C21C=O | false | CCC12C(CC(C)C1(C)C)C2(C)C | O=S1(=O)CCN2CC21 | 205.235 | 44.5066 | -1.2774 | 5 | 1 | 24 | 74.45 |
CNN1C=NC(C)=C1S(=O)(=O)CO | CNn1cnc(C)c1S(=O)(=O)CO | false | CCC1CCC(C)C1C(C)(C)CC | c1c[nH]cn1 | 205.239 | 46.5203 | -0.91168 | 6 | 2 | 24 | 84.22 |
CC1CC2CCS(=O)(=O)NC(=N)C12 | CC1CC2CCS(=O)(=O)NC(=N)C12 | true | CC1CC2CCC(C)(C)CC(C)C12 | N=C1NS(=O)(=O)CCC2CCC12 | 202.279 | 50.0272 | 0.55897 | 3 | 2 | 27 | 70.02 |
CNCC1(O)C2NCS(=O)(=O)C12O | CNCC1(O)C2NCS(=O)(=O)C21O | false | CCCC1(C)C2CCC(C)(C)C21C | O=S1(=O)CNC2CC21 | 208.239 | 44.5368 | -3.0168 | 6 | 4 | 25 | 98.66 |
O=S1(=O)CC2OC=CCC2(N1)C#N | N#CC12CC=COC1CS(=O)(=O)N2 | false | CCC12CCCCC1CC(C)(C)C2 | O=S1(=O)CC2OC=CCC2N1 | 200.219 | 43.8965 | -0.51562 | 4 | 1 | 21 | 79.19 |
CC1=C(Cl)C2=C(O1)C1CCC(C2)N1 | Cc1oc2c(c1Cl)CC1CCC2N1 | false | CC1CC2C3CCC(C3)CC2C1C | c1cc2c(o1)C1CCC(C2)N1 | 197.665 | 51.0577 | 2.59062 | 2 | 1 | 25 | 25.17 |
CC1(C)CC=CC(=C)C1S(N)(=O)=O | C=C1C=CCC(C)(C)C1S(N)(=O)=O | false | CC1CCCC(C)(C)C1C(C)(C)C | C=C1C=CCCC1 | 201.291 | 53.5732 | 1.1858 | 2 | 1 | 28 | 60.16 |
OC1=CN=C(O1)C1=NS(=O)(=O)C=N1 | O=S1(=O)C=NC(c2ncc(O)o2)=N1 | false | CC1CCC(C2CCC(C)(C)C2)C1 | O=S1(=O)C=NC(c2ncco2)=N1 | 201.163 | 42.1166 | -0.5015 | 6 | 1 | 16 | 105.12 |
CC(CNNC=O)C(=O)S(N)(=O)=O | CC(CNNC=O)C(=O)S(N)(=O)=O | true | CCCCCC(C)C(C)C(C)(C)C | 209.227 | 44.4806 | -2.3118 | 5 | 3 | 24 | 118.36 | |
CCNCCC1NC1S(=O)(=O)C#C | C#CS(=O)(=O)C1NC1CCNCC | false | CCCCCC1CC1C(C)(C)CC | C1CN1 | 202.279 | 51.6252 | -0.7106 | 4 | 2 | 27 | 68.11 |
NC(=O)C1=C(NC2CC2O)SC=C1 | NC(=O)c1ccsc1NC1CC1O | false | CC(C)C1CCCC1CC1CC1C | c1csc(NC2CC2)c1 | 198.247 | 50.8714 | 0.3921 | 4 | 3 | 23 | 75.35 |
CCC(=O)NC(=C)N(O)S(C)(=O)=O | C=C(NC(=O)CC)N(O)S(C)(=O)=O | false | CCC(C)CC(C)C(C)C(C)(C)C | 208.239 | 46.043 | -0.3654 | 4 | 2 | 25 | 86.71 | |
COC1C2CS(=O)(=O)OC1C1CN21 | COC1C2OS(=O)(=O)CC1N1CC21 | false | CCC1C2CC(C)(C)CC1C1CC12 | O=S1(=O)CC2CC(O1)C1CN21 | 205.235 | 43.7388 | -1.2036 | 5 | 0 | 24 | 55.61 |
C=C(C#N)C(=O)C1NC(=S)NC1=C | C=C(C#N)C(=O)C1NC(=S)NC1=C | true | CCC(C)C(C)C1CC(C)CC1C | C=C1CNC(=S)N1 | 193.231 | 51.5574 | -0.00472 | 3 | 2 | 20 | 64.92 |
CCOC(=C)C1=C(N)SC(N1)=NN | C=C(OCC)c1[nH]c(=NN)sc1N | false | CCCC(C)C1CC(CC)CC1C | N=c1[nH]ccs1 | 200.267 | 53.4925 | 0.44 | 5 | 3 | 25 | 89.42 |
CONC(OC1=CC=C(C)S1)=NC | CN=C(NOC)Oc1ccc(C)s1 | false | CCCC(CC)CC1CCC(C)C1 | c1ccsc1 | 200.263 | 53.1877 | 1.57212 | 4 | 1 | 25 | 42.85 |
NC(C#C)C1=CNC(=S)NCC1=C | C#CC(N)C1=CNC(=S)NCC1=C | false | CCC(C)C1CCC(C)CCC1C | C=C1C=CNC(=S)NC1 | 193.275 | 57.7678 | -0.1353 | 2 | 3 | 24 | 50.08 |
CN(C)N=C1CS(=O)(=O)ON1C=C | C=CN1OS(=O)(=O)CC1=NN(C)C | false | CCC1CC(C)(C)CC1CC(C)C | N=C1CS(=O)(=O)ON1 | 205.239 | 48.0298 | -0.418 | 5 | 0 | 24 | 62.21 |
CC(=O)N(N=CS(O)(=O)=O)C1CC1 | CC(=O)N(N=CS(=O)(=O)O)C1CC1 | false | CC(C)C(CCC(C)(C)C)C1CC1 | C1CC1 | 206.223 | 45.5826 | -0.1716 | 4 | 1 | 23 | 87.04 |
NC(=S)NC1C2OCOC2=CC1=O | NC(=S)NC1C(=O)C=C2OCOC21 | false | CC(C)CC1C(C)CC2CCCC21 | O=C1C=C2OCOC2C1 | 200.219 | 47.6241 | -0.9723 | 4 | 2 | 21 | 73.58 |
CNC1=CSN2CCC3CC3N=C12 | CNC1=CSN2CCC3CC3N=C12 | true | CCC1CCC2CCC3CC3CC12 | C1=CC2=NC3CC3CCN2S1 | 195.291 | 55.3867 | 1.2017 | 4 | 1 | 26 | 27.63 |
CC1C(N1C=N)C1=NN(C)SC1=O | CC1C(c2nn(C)sc2=O)N1C=N | false | CCC1C(C)C1C1CC(C)CC1C | O=c1s[nH]nc1C1CN1 | 198.251 | 50.1807 | 0.19407 | 5 | 1 | 23 | 61.75 |
ClC1=C2SN=C1C(=O)C#CCC#C2 | O=C1C#CCC#Cc2snc1c2Cl | false | CC1CCCCCC2CCC1C2C | O=C1C#CCC#Cc2cc1ns2 | 207.641 | 50.7255 | 1.7378 | 3 | 0 | 15 | 29.96 |
COC1CC1(C=C)N=C1NN=NS1 | C=CC1(N=c2[nH]nns2)CC1OC | false | CCC1CC1(CC)CC1CCCC1 | C1CC1N=c1[nH]nns1 | 198.251 | 48.1647 | 0.1104 | 5 | 1 | 23 | 63.16 |
COC1=C(CC2CO2)SC(N)=C1N | COc1c(CC2CO2)sc(N)c1N | false | CCC1C(CC2CC2)CC(C)C1C | c1csc(CC2CO2)c1 | 200.263 | 53.1398 | 0.8624 | 5 | 2 | 25 | 73.8 |
OCC=C1C(O)CCS(=O)(=O)C1=C | C=C1C(=CCO)C(O)CCS1(=O)=O | false | CCCC1C(C)CCC(C)(C)C1C | C=C1CCCS(=O)(=O)C1=C | 204.247 | 48.7194 | -0.4018 | 4 | 2 | 25 | 74.6 |
CCNN1OC2=CC=C(C)N2C1=S | CCNn1oc2ccc(C)n2c1=S | false | CCCC1CC2CCC(C)C2C1C | S=c1[nH]oc2cccn12 | 197.263 | 53.1257 | 1.93511 | 5 | 1 | 24 | 34.51 |
CN1N=CC2C(=C)OC=C2S1(=O)=O | C=C1OC=C2C1C=NN(C)S2(=O)=O | false | CC1CCC2C1CCC(C)C2(C)C | C=C1OC=C2C1C=NNS2(=O)=O | 200.219 | 46.9728 | 0.2489 | 4 | 0 | 21 | 58.97 |
CN(C)S(=O)(=O)C1=CC(CC1)C#N | CN(C)S(=O)(=O)C1=CC(C#N)CC1 | false | CCC1CCC(C(C)(C)C(C)C)C1 | C1=CCCC1 | 200.263 | 49.0268 | 0.69528 | 3 | 0 | 25 | 61.17 |
C=C1OC2CC22CONS(=O)(=O)C12 | C=C1OC2CC23CONS(=O)(=O)C13 | false | CC1CC2CC23CCCC(C)(C)C13 | C=C1OC2CC23CONS(=O)(=O)C13 | 203.219 | 42.8585 | -0.4778 | 4 | 1 | 22 | 64.63 |
CC=CC1=C2CCON2S(=O)(=O)C1 | CC=CC1=C2CCON2S(=O)(=O)C1 | true | CCCC1CC(C)(C)C2CCCC12 | O=S1(=O)CC=C2CCON21 | 201.247 | 48.0348 | 0.7973 | 3 | 0 | 24 | 46.61 |
NCS(=O)(=O)NC(=N)NC=CC#C | C#CC=CNC(=N)NS(=O)(=O)CN | false | CCCCCC(C)CC(C)(C)CC | 202.239 | 49.9453 | -1.50673 | 4 | 4 | 23 | 108.07 | |
CCC1OCS(=O)(=O)C(=N)NC=C1 | CCC1C=CNC(=N)S(=O)(=O)CO1 | false | CCC1CCCC(C)C(C)(C)CC1 | N=C1NC=CCOCS1(=O)=O | 204.251 | 48.9532 | 0.20557 | 4 | 2 | 25 | 79.25 |
CC1C(O)C2OS(=O)(=O)C3C2C13C | CC1C(O)C2OS(=O)(=O)C3C2C13C | true | CC1C2CC(C)(C)C3C2C3(C)C1C | O=S1(=O)OC2CCC3C2C31 | 204.247 | 44.3486 | -0.2697 | 4 | 1 | 25 | 63.6 |
CC(C)C(=CS(=O)(=O)NO)C(C)C | CC(C)C(=CS(=O)(=O)NO)C(C)C | true | CCC(C)(C)CC(C(C)C)C(C)C | 207.295 | 51.601 | 1.4909 | 3 | 2 | 30 | 66.4 | |
OCCC1OC1C1=C(N=NS1)C#N | N#Cc1nnsc1C1OC1CCO | false | CCCC1CC1C1CCCC1CC | c1nnsc1C1CO1 | 197.219 | 43.9408 | 0.23208 | 6 | 1 | 20 | 82.33 |
CC1=C(CC#N)N=C(NC2CC2)S1 | Cc1sc(NC2CC2)nc1CC#N | false | CCCC1CC(CC2CC2)CC1C | c1csc(NC2CC2)n1 | 193.275 | 52.8127 | 2.0919 | 4 | 1 | 24 | 48.71 |
C=C1OC=CCOS(=O)(=O)NC=C1 | C=C1C=CNS(=O)(=O)OCC=CO1 | false | CC1CCCCCC(C)(C)CCC1 | C=C1C=CNS(=O)(=O)OCC=CO1 | 203.219 | 46.5125 | 0.4087 | 4 | 1 | 22 | 64.63 |
CC1CNN=CC11OC1S(C)(=O)=O | CC1CNN=CC12OC2S(C)(=O)=O | false | CC1CCCCC12CC2C(C)(C)C | C1=NNCCC12CO2 | 204.251 | 48.1065 | -0.6488 | 5 | 1 | 25 | 71.06 |
COC1=C2N(NC1=O)SC(C)=C2N | COc1c(=O)[nH]n2sc(C)c(N)c12 | false | CCC1C(C)CC2CC(C)C(C)C21 | O=c1cc2ccsn2[nH]1 | 199.235 | 51.5961 | 0.58832 | 5 | 2 | 22 | 72.52 |
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