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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(=S)N1OCC2=CNC(O)=C12 | CNC(=S)N1OCc2c[nH]c(O)c21 | false | CCC(C)C1CCC2CCC(C)C21 | c1[nH]cc2c1CON2 | 199.235 | 51.3832 | 0.4762 | 3 | 3 | 22 | 60.52 |
O=CC(=CC#C)S(=O)(=O)OCC#C | C#CC=C(C=O)S(=O)(=O)OCC#C | false | CCCCC(C)(C)C(CC)CCC | 198.199 | 46.6848 | -0.318 | 4 | 0 | 19 | 60.44 | |
CCC1=CC2=C(S1)N=CN(C2)C=N | CCc1cc2c(s1)N=CN(C=N)C2 | false | CCC1CCC2CC(CC)CC2C1 | C1=Nc2sccc2CN1 | 193.275 | 56.1757 | 2.39297 | 3 | 1 | 24 | 39.45 |
ONC(=N)C1=C(NCC=C)N=CS1 | C=CCNc1ncsc1C(=N)NO | false | CCCCC1CCCC1C(C)CC | c1cscn1 | 198.251 | 52.5516 | 1.04517 | 5 | 4 | 23 | 81.03 |
CNC(=S)NC1C(C)C2=CSC=C12 | CNC(=S)NC1c2cscc2C1C | false | CCC(C)CC1C(C)C2CCCC21 | c1scc2c1CC2 | 212.343 | 60.2684 | 2.0002 | 2 | 2 | 25 | 24.06 |
OCC1C(C2CC2)C1C1=NSN=N1 | OCC1C(c2nnsn2)C1C1CC1 | false | CCC1C(C2CCCC2)C1C1CC1 | C1CC1C1CC1c1nnsn1 | 197.263 | 47.2348 | 0.665 | 5 | 1 | 24 | 58.9 |
CC1=CC=C(S1)C1=NOS(=O)(=O)C1 | Cc1ccc(C2=NOS(=O)(=O)C2)s1 | false | CC1CCC(C2CCC(C)(C)C2)C1 | O=S1(=O)CC(c2cccs2)=NO1 | 217.271 | 50.4648 | 1.12062 | 5 | 0 | 20 | 55.73 |
CN(C)C(=NN=C1SC=CS1)C#C | C#CC(=NN=c1sccs1)N(C)C | false | CCC(CCC1CCCC1)C(C)C | N=c1sccs1 | 211.315 | 57.714 | 1.2186 | 4 | 0 | 22 | 27.96 |
O=COC1C=CS(=O)(=O)C2CCC12 | O=COC1C=CS(=O)(=O)C2CCC12 | true | CCCC1CCC(C)(C)C2CCC12 | O=S1(=O)C=CCC2CCC21 | 202.231 | 45.5088 | 0.2487 | 4 | 0 | 23 | 60.44 |
CC(N)COCC(=N)N(C)C(N)=S | CC(N)COCC(=N)N(C)C(N)=S | true | CC(C)CCCC(C)C(C)C(C)C | 204.299 | 56.7435 | -0.49713 | 4 | 3 | 29 | 88.36 | |
CC1CC(N1)C1(CC1)S(=O)(=O)C=O | CC1CC(C2(S(=O)(=O)C=O)CC2)N1 | false | CCC(C)(C)C1(C2CC(C)C2)CC1 | C1CC(C2CC2)N1 | 203.263 | 48.638 | -0.1256 | 4 | 1 | 26 | 63.24 |
CCCC=CC1=CC(CCO)=NS1 | CCCC=Cc1cc(CCO)ns1 | false | CCCCCC1CCC(CCC)C1 | c1cnsc1 | 197.303 | 56.8458 | 2.4912 | 3 | 1 | 28 | 33.12 |
CC1CCN(CC(C)=C)C(=S)NO1 | C=C(C)CN1CCC(C)ONC1=S | false | CC(C)CC1CCC(C)CCC1C | S=C1NCCCON1 | 200.307 | 57.2847 | 1.4628 | 2 | 1 | 29 | 24.5 |
CC1=C2CCC(N)CC2=NS1(=O)=O | CC1=C2CCC(N)CC2=NS1(=O)=O | true | CC1CCC2C(C1)CC(C)(C)C2C | O=S1(=O)C=C2CCCCC2=N1 | 200.263 | 50.8812 | 0.556 | 3 | 1 | 25 | 72.52 |
NCC(N)CCCOS(=O)(=O)C#C | C#CS(=O)(=O)OCCCC(N)CN | false | CCC(C)CCCCC(C)(C)CC | 206.267 | 49.9686 | -1.0103 | 5 | 2 | 27 | 95.41 | |
CC(N)CC(O)C1=NC=NS1(=O)=O | CC(N)CC(O)C1=NC=NS1(=O)=O | true | CC(C)CC(C)C1CCCC1(C)C | O=S1(=O)C=NC=N1 | 205.239 | 49.12 | -1.1452 | 5 | 2 | 24 | 105.11 |
O=COC12CCCC1C1=CSN=C21 | O=COC12CCCC1c1csnc12 | false | CCCC12CCCC1C1CCCC12 | c1snc2c1C1CCCC21 | 195.243 | 47.533 | 1.7925 | 4 | 0 | 22 | 39.19 |
NC12CNC1COS(=O)(=O)C2=NO | NC12CNC1COS(=O)(=O)C2=NO | true | CCC1C(C)(C)CCC2CCC21C | N=C1C2CNC2COS1(=O)=O | 207.211 | 42.8024 | -2.1966 | 7 | 3 | 22 | 114.01 |
N=C1NC2CC(C2)C2NC2S1(=O)=O | N=C1NC2CC(C2)C2NC2S1(=O)=O | true | CC1CC2CC(C2)C2CC2C1(C)C | N=C1NC2CC(C2)C2NC2S1(=O)=O | 201.251 | 47.0059 | -0.98433 | 4 | 3 | 24 | 91.96 |
CCC(OC)ON1N=CC(Cl)=C1O | CCC(OC)On1ncc(Cl)c1O | false | CCC(CC)CC1CCC(C)C1C | c1cn[nH]c1 | 206.629 | 46.5698 | 1.0532 | 5 | 1 | 24 | 56.51 |
CC1=CC2(C#C)C(OS2(=O)=O)C=C1 | C#CC12C=C(C)C=CC1OS2(=O)=O | false | CCC12CC(C)CCC1CC2(C)C | O=S1(=O)OC2C=CC=CC21 | 196.227 | 48.2538 | 0.6031 | 3 | 0 | 21 | 43.37 |
CC1=NC(=O)C(C)=C(N)C(Cl)=C1Cl | Cc1nc(=O)c(C)c(N)c(Cl)c1Cl | false | CC1CC(C)C(C)C(C)C(C)C1C | O=c1cccccn1 | 219.071 | 54.4134 | 1.94764 | 3 | 1 | 21 | 55.98 |
CN1C=CC(Cl)=C1NC1=NCCO1 | Cn1ccc(Cl)c1NC1=NCCO1 | false | CC1CCC(C)C1CC1CCCC1 | c1c[nH]c(NC2=NCCO2)c1 | 199.641 | 52.2997 | 1.4766 | 4 | 1 | 23 | 38.55 |
CN(C)C1CNC(=S)NC(C)=CC1 | CC1=CCC(N(C)C)CNC(=S)N1 | false | CC1CCC(C(C)C)CCC(C)C1 | S=C1NC=CCCCN1 | 199.323 | 59.5854 | 0.6882 | 2 | 2 | 30 | 27.3 |
ClC1=C(NN2NCCCN=C12)C#C | C#CC1=C(Cl)C2=NCCCNN2N1 | false | CCC1CC2CCCCCC2C1C | C1=CC2=NCCCNN2N1 | 196.641 | 51.6084 | 0.197 | 4 | 2 | 22 | 39.66 |
CC1N(CS(O)(=O)=O)N=CC1(C)C | CC1N(CS(=O)(=O)O)N=CC1(C)C | false | CC1C(CC(C)(C)C)CCC1(C)C | C1=NNCC1 | 206.267 | 49.9896 | 0.5478 | 4 | 1 | 27 | 69.97 |
CS(=O)(=O)N1CC(=N)NOC2CC12 | CS(=O)(=O)N1CC(=N)NOC2CC21 | false | CC1CCC2CC2C(C(C)(C)C)C1 | N=C1CNC2CC2ON1 | 205.239 | 45.6902 | -1.09903 | 4 | 2 | 24 | 82.49 |
ON=CC1CN1S(=O)(=O)NCC=O | O=CCNS(=O)(=O)N1CC1C=NO | false | CCCCC(C)(C)C1CC1CCC | C1CN1 | 207.211 | 43.759 | -1.8361 | 5 | 2 | 22 | 98.84 |
CC(CN)C1CN2C1=CC(Cl)=C2O | CC(CN)C1Cn2c1cc(Cl)c2O | false | CCC(C)C1CC2C(C)C(C)CC12 | c1cc2n(c1)CC2 | 200.669 | 52.0662 | 1.5391 | 3 | 2 | 26 | 51.18 |
ClC1=CNC2=C1CC1NCCC1=C2 | Clc1c[nH]c2c1CC1NCCC1=C2 | false | CC1CCC2CC3CCCC3CC12 | C1=C2CCNC2Cc2cc[nH]c21 | 194.665 | 53.8914 | 1.9695 | 1 | 2 | 24 | 27.82 |
NC(=N)OC1C2CS(=O)(=O)C(=C)C12 | C=C1C2C(CS1(=O)=O)C2OC(=N)N | false | CC(C)CC1C2CC(C)(C)C(C)C12 | C=C1C2CC2CS1(=O)=O | 202.235 | 46.6939 | -0.54683 | 4 | 2 | 23 | 93.24 |
NC1=C(O)NC2=C1COS(=O)(=O)N2 | Nc1c(O)[nH]c2c1COS(=O)(=O)N2 | false | CC1CC2CC(C)(C)CCC2C1C | O=S1(=O)Nc2[nH]ccc2CO1 | 205.195 | 44.2014 | -0.5106 | 5 | 4 | 20 | 117.44 |
O=CNN=CC1CS(=O)(=O)ON=C1 | O=CNN=CC1C=NOS(=O)(=O)C1 | false | CCCCCC1CCCC(C)(C)C1 | O=S1(=O)CCC=NO1 | 205.195 | 44.5455 | -1.3198 | 6 | 1 | 20 | 97.19 |
NCCON=C1OS(=O)(=O)NC1=C | C=C1NS(=O)(=O)OC1=NOCCN | false | CCCCCC1CC(C)(C)CC1C | C=C1NS(=O)(=O)OC1=N | 207.211 | 44.7219 | -1.3465 | 6 | 2 | 22 | 103.01 |
C#CC1=C2COCCCN=C(N2)S1 | C#CC1=C2COCCCN=C(N2)S1 | true | CCC1CC2CCCCCCC1C2 | C1=C2COCCCN=C(N2)S1 | 194.259 | 54.3237 | 0.9439 | 4 | 1 | 23 | 33.62 |
CC1(C)CC2NC(=S)NC22CCC12 | CC1(C)CC2NC(=S)NC23CCC13 | false | CC1CC2CC(C)(C)C3CCC23C1 | S=C1NC2CCC3CCC32N1 | 196.319 | 56.5104 | 1.4114 | 1 | 2 | 29 | 24.06 |
CC#CCN1N=CC2=CSC(O)=C12 | CC#CCn1ncc2csc(O)c21 | false | CCCCC1CCC2CCC(C)C12 | c1n[nH]c2cscc12 | 192.243 | 52.7248 | 1.8267 | 4 | 1 | 21 | 38.05 |
CNC(=S)NC(C)C12CC(O1)C=C2 | CNC(=S)NC(C)C12C=CC(C1)O2 | false | CCC(C)CC(C)C12CCC(C1)C2 | C1=CC2CC1O2 | 198.291 | 55.6164 | 0.5663 | 2 | 2 | 27 | 33.29 |
CC1=C2NSC(=NN=C)C2=C(O)N1 | C=NN=c1s[nH]c2c(C)[nH]c(O)c12 | false | CCCC1CCC2C(C)CC(C)C12 | N=c1s[nH]c2c[nH]cc12 | 196.235 | 52.0402 | 1.08782 | 4 | 3 | 21 | 76.53 |
CNC1C(C#N)C2=C(N)SC(O)=C12 | CNC1c2c(O)sc(N)c2C1C#N | false | CCC1C(CC)C2C(C)CC(C)C12 | c1scc2c1CC2 | 195.247 | 50.5509 | 0.91718 | 5 | 3 | 22 | 82.07 |
CNC1CS(=O)(=O)NCC2NCC12 | CNC1CS(=O)(=O)NCC2NCC12 | true | CCC1CC(C)(C)CCC2CCC21 | O=S1(=O)CCC2CNC2CN1 | 205.283 | 49.9179 | -1.9046 | 4 | 3 | 28 | 70.23 |
CC12NC(CN)CC1C1=CSC=C21 | CC12NC(CN)CC1c1cscc12 | false | CCC1CC2C3CCCC3C2(C)C1 | c1scc2c1C1CCNC21 | 194.303 | 55.0071 | 1.3811 | 3 | 2 | 27 | 38.05 |
CN1C2=C(CS1(=O)=O)NC(O2)=NO | CN1c2oc(=NO)[nH]c2CS1(=O)=O | false | CCC1CC2CC(C)(C)C(C)C2C1 | N=c1[nH]c2c(o1)NS(=O)(=O)C2 | 205.195 | 41.435 | -0.8228 | 5 | 2 | 20 | 98.9 |
CC1ON=C2N=CSN2C1CC=O | CC1ON=C2N=CSN2C1CC=O | true | CCCC1C(C)CCC2CCCC21 | C1=NC2=NOCCN2S1 | 199.235 | 50.373 | 0.6258 | 6 | 0 | 22 | 54.26 |
CC1N2C(=S)N(O)C=CCC12CO | CC1N2C(=S)N(O)C=CCC12CO | true | CCC12CCCC(C)C(C)C1C2C | S=C1NC=CCC2CN12 | 200.263 | 51.0983 | 0.3151 | 3 | 2 | 25 | 46.71 |
NCC1=CN2C(SC(N)=C2CO)=N1 | NCc1cn2c(CO)c(N)sc2n1 | false | CCC1CC2CC(C)C(CC)C2C1 | c1cn2ccsc2n1 | 198.251 | 51.2956 | -0.071 | 6 | 3 | 23 | 89.57 |
CC1C(C)N1C(C=C)C1=NN=NS1 | C=CC(c1nnns1)N1C(C)C1C | false | CCC(C1CCCC1)C1C(C)C1C | C1CN1Cc1nnns1 | 196.279 | 51.405 | 1.2528 | 5 | 0 | 25 | 41.68 |
CN(C)C1C2CNC(=S)N(O)C12C | CN(C)C1C2CNC(=S)N(O)C21C | false | CC(C)C1C2CCC(C)C(C)C21C | S=C1NCC2CC2N1 | 201.295 | 53.5962 | -0.1156 | 3 | 2 | 28 | 38.74 |
OS(=O)(=O)C=C1C2NC(C2=O)C1=C | C=C1C(=CS(=O)(=O)O)C2NC1C2=O | false | CC1C2CC1C(CC(C)(C)C)C2C | C=C1C(=C)C2NC1C2=O | 201.203 | 44.4903 | -0.7626 | 4 | 2 | 20 | 83.47 |
CCN(C)N1C(=C)C=CCNC1=S | C=C1C=CCNC(=S)N1N(C)CC | false | CCC(C)C1C(C)CCCCC1C | C=C1C=CCNC(=S)N1 | 197.307 | 59.0237 | 1.1131 | 2 | 1 | 28 | 18.51 |
CCOC1=NC(CCC=NN)=CS1 | CCOc1nc(CCC=NN)cs1 | false | CCCCCC1CCC(CCC)C1 | c1cscn1 | 199.279 | 54.2834 | 1.4189 | 5 | 1 | 26 | 60.5 |
O1C=CC=NC2=CC3=CSC=C3N12 | C1=COn2c(cc3cscc32)N=C1 | false | C1CCC2CC3CCCC3C2CC1 | C1=COn2c(cc3cscc32)N=C1 | 190.227 | 53.687 | 2.361 | 4 | 0 | 19 | 26.52 |
CC(CCC1(CO1)C=O)S(N)(=O)=O | CC(CCC1(C=O)CO1)S(N)(=O)=O | false | CCC1(CCC(C)C(C)(C)C)CC1 | C1CO1 | 207.251 | 46.5502 | -0.5885 | 4 | 1 | 26 | 89.76 |
C#CC1(CON=C2SC=NS2)CC1 | C#CC1(CON=c2scns2)CC1 | false | CCC1(CCCC2CCCC2)CC1 | c1nsc(=NOCC2CC2)s1 | 212.299 | 52.006 | 1.4503 | 5 | 0 | 21 | 34.48 |
CCN=CN1C=C(SC1=O)C1CO1 | CCN=Cn1cc(C2CO2)sc1=O | false | CCCCC1CC(C2CC2)CC1C | O=c1[nH]cc(C2CO2)s1 | 198.247 | 51.703 | 0.8774 | 5 | 0 | 23 | 46.89 |
CC=C1C2C(C)N2NS(=O)(=O)C1O | CC=C1C2C(C)N2NS(=O)(=O)C1O | true | CCC1C2C(C)C2CC(C)(C)C1C | C=C1CS(=O)(=O)NN2CC12 | 204.251 | 46.9083 | -0.8282 | 4 | 2 | 25 | 69.41 |
NCC1=COC(=C)C2=C1NC=C2Cl | C=C1OC=C(CN)c2[nH]cc(Cl)c21 | false | CCC1CCC(C)C2C(C)CCC12 | C=C1OC=Cc2[nH]ccc21 | 196.637 | 52.9531 | 1.9686 | 2 | 2 | 22 | 51.04 |
NN=CN1CC2=C(C=CS2)S1(=O)=O | NN=CN1Cc2sccc2S1(=O)=O | false | CCCC1CC2CCCC2C1(C)C | O=S1(=O)NCc2sccc21 | 217.275 | 49.7272 | 0.1544 | 5 | 1 | 20 | 75.76 |
CC1C(CC2CC12S(O)(=O)=O)C=O | CC1C(C=O)CC2CC21S(=O)(=O)O | false | CCC1CC2CC2(C(C)(C)C)C1C | C1CC2CC2C1 | 204.247 | 45.7216 | 0.4878 | 3 | 1 | 25 | 71.44 |
CC(CO)OS(=O)(=O)C#CC1CC1 | CC(CO)OS(=O)(=O)C#CC1CC1 | true | CCC(C)CC(C)(C)CCC1CC1 | C1CC1 | 204.247 | 47.0526 | 0.0845 | 4 | 1 | 25 | 63.6 |
C=C1CCNC1C1=NSC(C=O)=N1 | C=C1CCNC1c1nsc(C=O)n1 | false | CCC1CCC(C2CCCC2C)C1 | C=C1CCNC1c1ncsn1 | 195.247 | 49.7972 | 0.9412 | 5 | 1 | 22 | 54.88 |
CNC(=S)NC(=O)CC(O)CC#N | CNC(=S)NC(=O)CC(O)CC#N | true | CCCC(C)CC(C)CC(C)CC | 201.251 | 50.6542 | -0.72842 | 4 | 3 | 24 | 85.15 | |
NC1=NC2=C(S1)C(=O)C(C=C)=NN2 | C=Cc1n[nH]c2nc(N)sc2c1=O | false | CCC1CCC2CC(C)CC2C1C | O=c1cn[nH]c2ncsc12 | 194.219 | 52.5391 | 0.6048 | 5 | 2 | 19 | 84.66 |
CNC1=C(N)C2=C(S1)C(C)(C)CN2 | CNc1sc2c(c1N)NCC2(C)C | false | CCC1CC2C(CCC2(C)C)C1C | c1cc2c(s1)CCN2 | 197.307 | 59.7938 | 2.0751 | 4 | 3 | 28 | 50.08 |
CC(=C)C=CS(=O)(=O)C(=CN)C#C | C#CC(=CN)S(=O)(=O)C=CC(=C)C | false | CCC(CC)C(C)(C)CCC(C)C | 197.259 | 53.9772 | 0.9243 | 3 | 1 | 24 | 60.16 | |
CC1(C)C2CN1C1=CSN(N)C1=N2 | CC1(C)C2CN1C1=CSN(N)C1=N2 | true | CC1CCC2C1CC1CC2C1(C)C | C1=C2C(=NC3CN2C3)NS1 | 196.279 | 53.7084 | 0.5402 | 5 | 1 | 25 | 44.86 |
CCNC(=S)N1C(C)C1C=CCC | CCC=CC1C(C)N1C(=S)NCC | false | CCCCC1C(C)C1C(C)CCC | C1CN1 | 198.335 | 60.7947 | 1.9197 | 1 | 1 | 31 | 15.04 |
O=C1C2CC2C2=C1S(=O)(=O)COC2 | O=C1C2=C(COCS2(=O)=O)C2CC12 | false | CC1C2CC2C2CCCC(C)(C)C12 | O=C1C2=C(COCS2(=O)=O)C2CC12 | 200.215 | 43.3688 | -0.1382 | 4 | 0 | 21 | 60.44 |
CC1NS(=O)(=O)C11CC(N)C=NO1 | CC1NS(=O)(=O)C12CC(N)C=NO2 | false | CC1CCCC2(C1)C(C)CC2(C)C | O=S1(=O)NCC12CCC=NO2 | 205.239 | 46.4179 | -1.2624 | 5 | 2 | 24 | 93.78 |
NC1C2C=C(C(=C)C12)C1=CN=CS1 | C=C1C(c2cncs2)=CC2C(N)C12 | false | CC1C(C2CCCC2)CC2C(C)C12 | C=C1C(c2cncs2)=CC2CC12 | 190.271 | 54.1864 | 1.6696 | 3 | 1 | 23 | 38.91 |
CCC(C=O)N=C1SC=NN1C=N | CCC(C=O)N=c1scnn1C=N | false | CCC(CC)CC1CCCC1CC | N=c1[nH]ncs1 | 198.251 | 49.9917 | 0.27797 | 6 | 1 | 23 | 71.1 |
CNCC1=C(N)SN=C1OC(C)C | CNCc1c(OC(C)C)nsc1N | false | CCCC1C(C)CCC1CC(C)C | c1cnsc1 | 201.295 | 55.0541 | 1.2319 | 5 | 2 | 28 | 60.17 |
O=S1(=O)NN2CC2C2(CC12)N1CC1 | O=S1(=O)NN2CC2C2(N3CC3)CC21 | false | CC1(C)CC2CC2C2(C3CC3)CC12 | O=S1(=O)NN2CC2C2(N3CC3)CC21 | 201.251 | 45.2585 | -1.6547 | 4 | 1 | 24 | 52.19 |
S=C1NOC2CC3(CC3)NCC2N1 | S=C1NOC2CC3(CC3)NCC2N1 | true | CC1CCC2CC3(CCC2C1)CC3 | S=C1NOC2CC3(CC3)NCC2N1 | 199.279 | 52.1151 | -0.3412 | 3 | 3 | 26 | 45.32 |
C=CC1=CSC2=C1CNC1COC21 | C=Cc1csc2c1CNC1COC21 | false | CCC1CCC2C1CCC1CCC12 | c1cc2c(s1)C1OCC1NC2 | 193.271 | 53.7307 | 1.9342 | 3 | 1 | 24 | 21.26 |
CC(O)C1=NN=C(S1)C1CCCO1 | CC(O)c1nnc(C2CCCO2)s1 | false | CC(C)C1CCC(C2CCCC2)C1 | c1nnc(C2CCCO2)s1 | 200.263 | 48.4698 | 1.4429 | 5 | 1 | 25 | 55.24 |
NC(=N)C=CS(=O)(=O)NC(=N)C=C | C=CC(=N)NS(=O)(=O)C=CC(=N)N | false | CCC(C)CC(C)(C)CCC(C)C | 202.239 | 51.0333 | -0.48126 | 4 | 4 | 23 | 119.89 | |
CCC1(C)CC(CO)=CNS1(=O)=O | CCC1(C)CC(CO)=CNS1(=O)=O | true | CCC1CCC(C)(C)C(C)(CC)C1 | O=S1(=O)CCC=CN1 | 205.279 | 50.5373 | 0.3544 | 3 | 2 | 28 | 66.4 |
CC#CC1(NC=CS1(=O)=O)C1CN1 | CC#CC1(C2CN2)NC=CS1(=O)=O | false | CCCC1(C2CC2)CCCC1(C)C | O=S1(=O)C=CNC1C1CN1 | 198.247 | 49.1672 | -0.833 | 4 | 2 | 23 | 68.11 |
O=COC12CCC1C=CCS2(=O)=O | O=COC12CCC1C=CCS2(=O)=O | true | CCCC12CCC1CCCC2(C)C | O=S1(=O)CC=CC2CCC21 | 202.231 | 45.5308 | 0.2503 | 4 | 0 | 23 | 60.44 |
C=CS(=O)(=O)C1=CC2(CCO2)C=C1 | C=CS(=O)(=O)C1=CC2(C=C1)CCO2 | false | CCC(C)(C)C1CCC2(CCC2)C1 | C1=CC2(C=C1)CCO2 | 198.243 | 49.6398 | 1.1575 | 3 | 0 | 23 | 43.37 |
NC1CCC2NS(=O)(=O)C=NOC12 | NC1CCC2NS(=O)(=O)C=NOC12 | true | CC1CCC2CC(C)(C)CCCC12 | O=S1(=O)C=NOC2CCCC2N1 | 205.239 | 46.4179 | -1.2624 | 5 | 2 | 24 | 93.78 |
CC1(COC(CO)=C1)C1=CSN=N1 | CC1(c2csnn2)C=C(CO)OC1 | false | CCC1CCC(C)(C2CCCC2)C1 | C1=CC(c2csnn2)CO1 | 198.247 | 48.3818 | 0.7022 | 5 | 1 | 23 | 55.24 |
CC1C(NC(=N)OS1(=O)=O)C(C)=C | C=C(C)C1NC(=N)OS(=O)(=O)C1C | false | CC1CC(C(C)C)C(C)C(C)(C)C1 | N=C1NCCS(=O)(=O)O1 | 204.251 | 48.9312 | 0.20397 | 4 | 2 | 25 | 79.25 |
CC(N)S(=O)(=O)NC1=COC(=O)C1 | CC(N)S(=O)(=O)NC1=COC(=O)C1 | true | CC1CCC(CC(C)(C)C(C)C)C1 | O=C1CC=CO1 | 206.223 | 44.4969 | -1.0012 | 5 | 2 | 23 | 98.49 |
CC1C(O)C2CC2(C)NNS1(=O)=O | CC1C(O)C2CC2(C)NNS1(=O)=O | true | CC1C(C)C(C)(C)CCC2(C)CC12 | O=S1(=O)CCC2CC2NN1 | 206.267 | 47.172 | -1.048 | 4 | 3 | 27 | 78.43 |
CC(CC=COS(=O)(=O)C#C)=NN | C#CS(=O)(=O)OC=CCC(C)=NN | false | CCC(C)CCCCC(C)(C)CC | 202.235 | 49.8912 | 0.1619 | 5 | 1 | 23 | 81.75 | |
CC1=C(NC(=S)NNC=N)C=CO1 | Cc1occc1NC(=S)NNC=N | false | CCCCC(C)CC1CCCC1C | c1ccoc1 | 198.251 | 54.7208 | 0.98609 | 3 | 4 | 23 | 73.08 |
CC#CC1CCC(=O)NCS1(=O)=O | CC#CC1CCC(=O)NCS1(=O)=O | true | CCCC1CCC(C)CCC1(C)C | O=C1CCCS(=O)(=O)CN1 | 201.247 | 48.4015 | -0.3394 | 3 | 1 | 24 | 63.24 |
CC1COC2C1C2(C)NS(C)(=O)=O | CC1COC2C1C2(C)NS(C)(=O)=O | true | CC1CCC2C1C2(C)CC(C)(C)C | C1CC2CC2O1 | 205.279 | 48.7785 | -0.041 | 3 | 1 | 28 | 55.4 |
CC1OC2C1ONC(=S)N(N)C2=C | C=C1C2OC(C)C2ONC(=S)N1N | false | CC1CCC2C(C)CC2C(C)C1C | C=C1NC(=S)NOC2COC12 | 201.251 | 50.1081 | -0.3486 | 4 | 2 | 24 | 59.75 |
CNC(C#C)C1=NCCNC(=S)N1 | C#CC(NC)C1=NCCNC(=S)N1 | false | CCC(CC)C1CCCCC(C)C1 | S=C1NC=NCCN1 | 196.279 | 57.7191 | -0.9162 | 3 | 3 | 25 | 48.45 |
CC1CC1C12C(C)C1NNS2(=O)=O | CC1CC1C12C(C)C1NNS2(=O)=O | true | CC1CC1C12C(C)C1CCC2(C)C | O=S1(=O)NNC2CC21C1CC1 | 202.279 | 48.1452 | -0.1629 | 3 | 2 | 27 | 58.2 |
CC(C)C1C(C)C(C)NNS1(=O)=O | CC(C)C1C(C)C(C)NNS1(=O)=O | true | CC(C)C1C(C)C(C)CCC1(C)C | O=S1(=O)CCCNN1 | 206.311 | 52.4432 | 0.4732 | 3 | 2 | 31 | 58.2 |
OC(C#C)C1C=CCC2=C1C=CS2 | C#CC(O)C1C=CCc2sccc21 | false | CCC(C)C1CCCC2CCCC21 | C1=CCc2sccc2C1 | 190.267 | 54.7438 | 1.9381 | 2 | 1 | 23 | 20.23 |
CC=C1CCNN(C=N)C(=S)NC1 | CC=C1CCNN(C=N)C(=S)NC1 | true | CCC1CCCC(CC)C(C)CC1 | C=C1CCNNC(=S)NC1 | 198.295 | 57.6001 | 0.62457 | 3 | 3 | 27 | 51.15 |
O=S1(=O)CC2(OCC=CC12)C1CN1 | O=S1(=O)CC2(C3CN3)OCC=CC21 | false | CC1(C)CC2(C3CC3)CCCCC12 | O=S1(=O)CC2(C3CN3)OCC=CC21 | 201.247 | 47.1885 | -0.9196 | 4 | 1 | 24 | 65.31 |
NCC12COC1CCN2S(N)(=O)=O | NCC12COC1CCN2S(N)(=O)=O | true | CCC12CCC1CCC2C(C)(C)C | C1CC2OCC2N1 | 207.255 | 45.9556 | -2.0081 | 4 | 2 | 26 | 98.65 |
OC1CC2(CC1(C=O)S2(=O)=O)C=O | O=CC12CC(O)C(C=O)(C1)S2(=O)=O | false | CCC12CC(C)C(CC)(C1)C2(C)C | O=S1(=O)C2CCC1C2 | 204.203 | 41.7506 | -1.5551 | 5 | 1 | 21 | 88.51 |
CC=C1CCCCC1S(=O)(=O)C#N | CC=C1CCCCC1S(=O)(=O)C#N | true | CCC1CCCCC1C(C)(C)CC | C=C1CCCCC1 | 199.275 | 50.5458 | 1.77118 | 3 | 0 | 26 | 57.93 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.